Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12644. 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66474 -0.75145 0. C -1.00421 0.4362 -0.64145 C -2.28825 0.53887 -1.36948 C -2.7967 -0.75114 -1.90931 C -1.91672 -1.92901 -1.677 C -1.11543 -1.97415 -0.54392 H 0.06949 -0.76378 0.80817 H -0.58628 1.37657 -0.27693 H -2.12183 -2.82811 -2.26096 H -0.72181 -2.91472 -0.17166 O 1.49517 0.12192 -2.05279 S 0.13397 0.00746 -2.47468 O -0.58423 -1.21341 -2.89799 C -3.96746 -0.88822 -2.54631 H -4.32415 -1.82894 -2.94129 H -4.65414 -0.07052 -2.71596 C -2.91251 1.71189 -1.55296 H -3.83353 1.81971 -2.1052 H -2.5509 2.64657 -1.15237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3918 estimate D2E/DX2 ! ! R2 R(1,6) 1.4121 estimate D2E/DX2 ! ! R3 R(1,7) 1.092 estimate D2E/DX2 ! ! R4 R(2,3) 1.4796 estimate D2E/DX2 ! ! R5 R(2,8) 1.0917 estimate D2E/DX2 ! ! R6 R(2,12) 2.2 estimate D2E/DX2 ! ! R7 R(3,4) 1.488 estimate D2E/DX2 ! ! R8 R(3,17) 1.3414 estimate D2E/DX2 ! ! R9 R(4,5) 1.4885 estimate D2E/DX2 ! ! R10 R(4,14) 1.3399 estimate D2E/DX2 ! ! R11 R(5,6) 1.3885 estimate D2E/DX2 ! ! R12 R(5,9) 1.0915 estimate D2E/DX2 ! ! R13 R(5,13) 1.9438 estimate D2E/DX2 ! ! R14 R(6,10) 1.0854 estimate D2E/DX2 ! ! R15 R(11,12) 1.4297 estimate D2E/DX2 ! ! R16 R(12,13) 1.4784 estimate D2E/DX2 ! ! R17 R(14,15) 1.0808 estimate D2E/DX2 ! ! R18 R(14,16) 1.0812 estimate D2E/DX2 ! ! R19 R(17,18) 1.0793 estimate D2E/DX2 ! ! R20 R(17,19) 1.0793 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.9138 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.9793 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.3343 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8432 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.1933 estimate D2E/DX2 ! ! A6 A(1,2,12) 95.2534 estimate D2E/DX2 ! ! A7 A(3,2,8) 115.8953 estimate D2E/DX2 ! ! A8 A(3,2,12) 93.0084 estimate D2E/DX2 ! ! A9 A(8,2,12) 104.3618 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.5122 estimate D2E/DX2 ! ! A11 A(2,3,17) 122.13 estimate D2E/DX2 ! ! A12 A(4,3,17) 123.3318 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.3024 estimate D2E/DX2 ! ! A14 A(3,4,14) 124.0391 estimate D2E/DX2 ! ! A15 A(5,4,14) 120.6505 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.6196 estimate D2E/DX2 ! ! A17 A(4,5,9) 117.2075 estimate D2E/DX2 ! ! A18 A(4,5,13) 90.9115 estimate D2E/DX2 ! ! A19 A(6,5,9) 121.2134 estimate D2E/DX2 ! ! A20 A(6,5,13) 97.4097 estimate D2E/DX2 ! ! A21 A(9,5,13) 95.5091 estimate D2E/DX2 ! ! A22 A(1,6,5) 118.0579 estimate D2E/DX2 ! ! A23 A(1,6,10) 120.1636 estimate D2E/DX2 ! ! A24 A(5,6,10) 121.1523 estimate D2E/DX2 ! ! A25 A(2,12,11) 103.3603 estimate D2E/DX2 ! ! A26 A(2,12,13) 98.5229 estimate D2E/DX2 ! ! A27 A(11,12,13) 127.8185 estimate D2E/DX2 ! ! A28 A(5,13,12) 117.2056 estimate D2E/DX2 ! ! A29 A(4,14,15) 123.4457 estimate D2E/DX2 ! ! A30 A(4,14,16) 123.517 estimate D2E/DX2 ! ! A31 A(15,14,16) 113.037 estimate D2E/DX2 ! ! A32 A(3,17,18) 123.6752 estimate D2E/DX2 ! ! A33 A(3,17,19) 123.4096 estimate D2E/DX2 ! ! A34 A(18,17,19) 112.9113 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 31.5529 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -174.6412 estimate D2E/DX2 ! ! D3 D(6,1,2,12) -64.9649 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -158.5823 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -4.7765 estimate D2E/DX2 ! ! D6 D(7,1,2,12) 104.8999 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -2.0117 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 169.0221 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -172.0459 estimate D2E/DX2 ! ! D10 D(7,1,6,10) -1.012 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -28.1773 estimate D2E/DX2 ! ! D12 D(1,2,3,17) 153.6235 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 177.186 estimate D2E/DX2 ! ! D14 D(8,2,3,17) -1.0132 estimate D2E/DX2 ! ! D15 D(12,2,3,4) 69.6308 estimate D2E/DX2 ! ! D16 D(12,2,3,17) -108.5684 estimate D2E/DX2 ! ! D17 D(1,2,12,11) -70.6473 estimate D2E/DX2 ! ! D18 D(1,2,12,13) 61.6399 estimate D2E/DX2 ! ! D19 D(3,2,12,11) 169.0048 estimate D2E/DX2 ! ! D20 D(3,2,12,13) -58.708 estimate D2E/DX2 ! ! D21 D(8,2,12,11) 51.3013 estimate D2E/DX2 ! ! D22 D(8,2,12,13) -176.4115 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -2.0797 estimate D2E/DX2 ! ! D24 D(2,3,4,14) 176.8992 estimate D2E/DX2 ! ! D25 D(17,3,4,5) 176.095 estimate D2E/DX2 ! ! D26 D(17,3,4,14) -4.9261 estimate D2E/DX2 ! ! D27 D(2,3,17,18) 178.0715 estimate D2E/DX2 ! ! D28 D(2,3,17,19) -2.6913 estimate D2E/DX2 ! ! D29 D(4,3,17,18) 0.0327 estimate D2E/DX2 ! ! D30 D(4,3,17,19) 179.2699 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 30.6258 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -165.1005 estimate D2E/DX2 ! ! D33 D(3,4,5,13) -68.431 estimate D2E/DX2 ! ! D34 D(14,4,5,6) -148.3906 estimate D2E/DX2 ! ! D35 D(14,4,5,9) 15.8831 estimate D2E/DX2 ! ! D36 D(14,4,5,13) 112.5525 estimate D2E/DX2 ! ! D37 D(3,4,14,15) 179.5225 estimate D2E/DX2 ! ! D38 D(3,4,14,16) -0.6576 estimate D2E/DX2 ! ! D39 D(5,4,14,15) -1.5505 estimate D2E/DX2 ! ! D40 D(5,4,14,16) 178.2693 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -29.3244 estimate D2E/DX2 ! ! D42 D(4,5,6,10) 159.7347 estimate D2E/DX2 ! ! D43 D(9,5,6,1) 167.0464 estimate D2E/DX2 ! ! D44 D(9,5,6,10) -3.8945 estimate D2E/DX2 ! ! D45 D(13,5,6,1) 65.9768 estimate D2E/DX2 ! ! D46 D(13,5,6,10) -104.9641 estimate D2E/DX2 ! ! D47 D(4,5,13,12) 68.2955 estimate D2E/DX2 ! ! D48 D(6,5,13,12) -51.7398 estimate D2E/DX2 ! ! D49 D(9,5,13,12) -174.2575 estimate D2E/DX2 ! ! D50 D(2,12,13,5) -6.3927 estimate D2E/DX2 ! ! D51 D(11,12,13,5) 107.9441 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 -0.664740 -0.751445 0.000000 2 6 0 -1.004206 0.436196 -0.641448 3 6 0 -2.288249 0.538867 -1.369477 4 6 0 -2.796696 -0.751135 -1.909310 5 6 0 -1.916718 -1.929009 -1.677003 6 6 0 -1.115427 -1.974153 -0.543923 7 1 0 0.069493 -0.763782 0.808174 8 1 0 -0.586281 1.376566 -0.276932 9 1 0 -2.121831 -2.828110 -2.260960 10 1 0 -0.721810 -2.914717 -0.171657 11 8 0 1.495170 0.121919 -2.052787 12 16 0 0.133972 0.007457 -2.474678 13 8 0 -0.584235 -1.213414 -2.897991 14 6 0 -3.967464 -0.888217 -2.546312 15 1 0 -4.324155 -1.828943 -2.941287 16 1 0 -4.654142 -0.070518 -2.715961 17 6 0 -2.912509 1.711889 -1.552957 18 1 0 -3.833534 1.819714 -2.105202 19 1 0 -2.550898 2.646570 -1.152371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391828 0.000000 3 C 2.485187 1.479640 0.000000 4 C 2.861940 2.496047 1.487966 0.000000 5 C 2.401342 2.738475 2.514561 1.488528 0.000000 6 C 1.412086 2.414884 2.893496 2.487312 1.388516 7 H 1.091969 2.166606 3.463814 3.949673 3.388051 8 H 2.147389 1.091709 2.189084 3.475299 3.828458 9 H 3.398175 3.811509 3.486972 2.211996 1.091540 10 H 2.170822 3.395449 3.976902 3.464921 2.159975 11 O 3.105142 2.887478 3.867171 4.382113 3.998562 12 S 2.708857 2.200000 2.714962 3.079596 2.931128 13 O 2.935685 2.826584 2.882795 2.467018 1.943810 14 C 4.172577 3.763439 2.498254 1.339873 2.458558 15 H 4.817000 4.630570 3.496001 2.135364 2.721062 16 H 4.873955 4.228758 2.789591 2.136359 3.467984 17 C 3.678608 2.469789 1.341397 2.491363 3.776655 18 H 4.591731 3.473009 2.137701 2.778969 4.232075 19 H 4.053647 2.745733 2.135072 3.489667 4.649016 6 7 8 9 10 6 C 0.000000 7 H 2.167302 0.000000 8 H 3.402734 2.487687 0.000000 9 H 2.165712 4.299178 4.896283 0.000000 10 H 1.085439 2.492539 4.294713 2.516495 0.000000 11 O 3.672247 3.316944 3.010023 4.672119 4.204141 12 S 3.035719 3.372845 2.687622 3.629705 3.817770 13 O 2.530321 3.790144 3.684827 2.318890 3.216560 14 C 3.650059 5.250246 4.659584 2.692763 4.503327 15 H 4.008039 5.873429 5.598730 2.512252 4.671900 16 H 4.567721 5.934043 4.958871 3.771464 5.479615 17 C 4.223098 4.538306 2.674325 4.662406 5.302135 18 H 4.921293 5.513241 3.752812 4.955447 5.986339 19 H 4.876666 4.726594 2.497803 5.602249 5.935931 11 12 13 14 15 11 O 0.000000 12 S 1.429669 0.000000 13 O 2.611782 1.478357 0.000000 14 C 5.577123 4.198706 3.416968 0.000000 15 H 6.201599 4.844066 3.790482 1.080833 0.000000 16 H 6.187961 4.794823 4.231251 1.081175 1.803253 17 C 4.712267 3.610499 3.973333 2.976615 4.056809 18 H 5.592883 4.377429 4.515122 2.746890 3.775241 19 H 4.853378 3.990230 4.670592 4.055176 5.135648 16 17 18 19 16 H 0.000000 17 C 2.750062 0.000000 18 H 2.149279 1.079300 0.000000 19 H 3.775052 1.079287 1.799092 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 0.606189 -0.385159 1.709647 2 6 0 0.259355 0.805350 1.077525 3 6 0 -1.036982 0.914187 0.372545 4 6 0 -1.559091 -0.372661 -0.161745 5 6 0 -0.679016 -1.554010 0.051792 6 6 0 0.141979 -1.604890 1.170431 7 1 0 1.354515 -0.402112 2.504704 8 1 0 0.686721 1.743350 1.437171 9 1 0 -0.897337 -2.450817 -0.530902 10 1 0 0.539017 -2.547750 1.533132 11 8 0 2.732413 0.486937 -0.378542 12 16 0 1.363619 0.378041 -0.776662 13 8 0 0.634066 -0.839324 -1.190561 14 6 0 -2.741353 -0.504194 -0.778363 15 1 0 -3.108032 -1.442662 -1.169544 16 1 0 -3.428234 0.316185 -0.933643 17 6 0 -1.660536 2.089723 0.203303 18 1 0 -2.590798 2.202054 -0.332310 19 1 0 -1.288859 3.022115 0.599991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5750837 0.9572796 0.8659948 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 348.6350193051 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) = 0.694575508555E-02 A.U. after 22 cycles NFock= 21 Conv=0.71D-08 -V/T= 1.0002 ********************************************************************** 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 -- -1.17067 -1.11062 -1.06493 -1.02072 -0.99739 Alpha occ. eigenvalues -- -0.90447 -0.85466 -0.77702 -0.75048 -0.72038 Alpha occ. eigenvalues -- -0.63875 -0.61425 -0.60516 -0.58938 -0.54637 Alpha occ. eigenvalues -- -0.54446 -0.53030 -0.52026 -0.51636 -0.49503 Alpha occ. eigenvalues -- -0.47152 -0.45996 -0.44492 -0.43863 -0.42547 Alpha occ. eigenvalues -- -0.40776 -0.37630 -0.34972 -0.31441 Alpha virt. eigenvalues -- -0.03489 -0.01169 0.01618 0.02302 0.04810 Alpha virt. eigenvalues -- 0.07769 0.09722 0.12814 0.13198 0.14565 Alpha virt. eigenvalues -- 0.15996 0.16553 0.18156 0.19130 0.20040 Alpha virt. eigenvalues -- 0.20526 0.20699 0.20909 0.21358 0.21723 Alpha virt. eigenvalues -- 0.22006 0.22399 0.23189 0.27063 0.28024 Alpha virt. eigenvalues -- 0.28672 0.29188 0.32299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.990745 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.362516 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.898611 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.013807 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.867413 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.356448 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851752 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825747 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853964 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825689 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.644732 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.796770 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633150 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.322762 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841618 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839487 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.399594 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837184 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838013 Mulliken charges: 1 1 C 0.009255 2 C -0.362516 3 C 0.101389 4 C -0.013807 5 C 0.132587 6 C -0.356448 7 H 0.148248 8 H 0.174253 9 H 0.146036 10 H 0.174311 11 O -0.644732 12 S 1.203230 13 O -0.633150 14 C -0.322762 15 H 0.158382 16 H 0.160513 17 C -0.399594 18 H 0.162816 19 H 0.161987 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.157503 2 C -0.188263 3 C 0.101389 4 C -0.013807 5 C 0.278623 6 C -0.182136 11 O -0.644732 12 S 1.203230 13 O -0.633150 14 C -0.003867 17 C -0.074790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7803 Y= 0.3142 Z= 0.3905 Tot= 2.8251 N-N= 3.486350193051D+02 E-N=-6.254303463368D+02 KE=-3.450514498888D+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 0.001044645 -0.011251101 -0.001772860 2 6 -0.002885550 0.006346753 0.001833632 3 6 -0.000935008 -0.000130763 -0.003281905 4 6 -0.001938717 -0.000303075 0.000522968 5 6 0.001965141 0.001638689 -0.008205994 6 6 0.003582715 0.003768957 0.007153076 7 1 -0.000800770 0.000712396 0.000289152 8 1 0.000507362 0.001634960 0.000993661 9 1 -0.000126421 -0.000227889 -0.000019753 10 1 -0.000413701 -0.000206623 0.000415710 11 8 0.004028895 -0.000060790 0.001370334 12 16 0.001062719 0.002551376 -0.005548148 13 8 -0.005845035 -0.003531004 0.004824472 14 6 0.000077305 -0.000066252 0.000145854 15 1 -0.000032082 -0.000062398 -0.000060968 16 1 -0.000014790 0.000070786 -0.000082417 17 6 0.000856237 -0.000830874 0.001166676 18 1 -0.000306533 -0.000128460 0.000442159 19 1 0.000173586 0.000075310 -0.000185650 ------------------------------------------------------------------- Cartesian Forces: Max 0.011251101 RMS 0.002919779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006227136 RMS 0.001373999 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 --- 0.01087 0.01394 0.01454 0.01969 0.02096 Eigenvalues --- 0.02184 0.02591 0.02864 0.02864 0.02884 Eigenvalues --- 0.02884 0.03910 0.04228 0.05237 0.05655 Eigenvalues --- 0.08185 0.09216 0.09912 0.11079 0.13020 Eigenvalues --- 0.14128 0.15424 0.15642 0.15846 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17328 0.19771 Eigenvalues --- 0.22070 0.24980 0.24995 0.30105 0.31727 Eigenvalues --- 0.34068 0.34586 0.34616 0.34635 0.35345 Eigenvalues --- 0.35853 0.35894 0.36079 0.36081 0.39302 Eigenvalues --- 0.42742 0.46487 0.56893 0.57233 0.77015 Eigenvalues --- 1.05622 RFO step: Lambda=-9.12238610D-04 EMin= 1.08686821D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01359411 RMS(Int)= 0.00013701 Iteration 2 RMS(Cart)= 0.00016741 RMS(Int)= 0.00004194 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63017 0.00623 0.00000 0.01363 0.01365 2.64382 R2 2.66846 -0.00502 0.00000 -0.01177 -0.01180 2.65665 R3 2.06352 -0.00033 0.00000 -0.00096 -0.00096 2.06256 R4 2.79611 0.00136 0.00000 0.00463 0.00465 2.80077 R5 2.06303 0.00193 0.00000 0.00557 0.00557 2.06860 R6 4.15740 0.00371 0.00000 0.03217 0.03222 4.18961 R7 2.81185 0.00040 0.00000 0.00112 0.00113 2.81298 R8 2.53487 -0.00130 0.00000 -0.00229 -0.00229 2.53258 R9 2.81291 0.00074 0.00000 0.00145 0.00144 2.81435 R10 2.53199 -0.00002 0.00000 -0.00004 -0.00004 2.53196 R11 2.62391 0.00528 0.00000 0.01038 0.01033 2.63424 R12 2.06271 0.00022 0.00000 0.00064 0.00064 2.06335 R13 3.67327 -0.00466 0.00000 -0.03896 -0.03900 3.63427 R14 2.05118 0.00017 0.00000 0.00048 0.00048 2.05167 R15 2.70168 0.00424 0.00000 0.00401 0.00401 2.70569 R16 2.79369 0.00325 0.00000 0.00417 0.00418 2.79787 R17 2.04248 0.00009 0.00000 0.00024 0.00024 2.04272 R18 2.04312 0.00008 0.00000 0.00021 0.00021 2.04334 R19 2.03958 0.00002 0.00000 0.00006 0.00006 2.03964 R20 2.03956 0.00005 0.00000 0.00015 0.00015 2.03971 A1 2.07544 0.00079 0.00000 0.00528 0.00520 2.08063 A2 2.11149 -0.00100 0.00000 -0.00453 -0.00466 2.10683 A3 2.08278 0.00031 0.00000 0.00338 0.00327 2.08604 A4 2.09166 -0.00111 0.00000 -0.00519 -0.00516 2.08650 A5 2.08031 0.00053 0.00000 0.00213 0.00211 2.08243 A6 1.66249 -0.00020 0.00000 -0.00520 -0.00519 1.65729 A7 2.02276 0.00048 0.00000 0.00285 0.00284 2.02560 A8 1.62330 0.00006 0.00000 -0.00286 -0.00289 1.62042 A9 1.82146 0.00027 0.00000 0.00808 0.00807 1.82952 A10 1.99861 0.00060 0.00000 0.00342 0.00334 2.00196 A11 2.13157 -0.00132 0.00000 -0.00536 -0.00552 2.12605 A12 2.15255 0.00074 0.00000 0.00279 0.00263 2.15517 A13 2.01241 -0.00040 0.00000 -0.00285 -0.00284 2.00957 A14 2.16489 0.00027 0.00000 0.00168 0.00168 2.16657 A15 2.10575 0.00013 0.00000 0.00118 0.00117 2.10692 A16 2.08776 0.00017 0.00000 -0.00258 -0.00266 2.08510 A17 2.04566 -0.00017 0.00000 -0.00095 -0.00099 2.04467 A18 1.58671 0.00026 0.00000 0.00657 0.00657 1.59328 A19 2.11557 -0.00014 0.00000 -0.00087 -0.00090 2.11467 A20 1.70012 0.00004 0.00000 0.00688 0.00688 1.70700 A21 1.66695 0.00021 0.00000 0.00229 0.00231 1.66926 A22 2.06050 -0.00021 0.00000 -0.00250 -0.00255 2.05795 A23 2.09725 0.00008 0.00000 0.00122 0.00124 2.09849 A24 2.11451 0.00012 0.00000 0.00124 0.00127 2.11577 A25 1.80398 0.00110 0.00000 0.00083 0.00073 1.80470 A26 1.71955 -0.00296 0.00000 -0.01567 -0.01562 1.70393 A27 2.23085 0.00018 0.00000 -0.00350 -0.00358 2.22727 A28 2.04562 0.00305 0.00000 0.01897 0.01897 2.06459 A29 2.15453 0.00002 0.00000 0.00014 0.00014 2.15468 A30 2.15578 -0.00001 0.00000 -0.00005 -0.00005 2.15573 A31 1.97287 -0.00001 0.00000 -0.00009 -0.00009 1.97278 A32 2.15854 -0.00005 0.00000 -0.00036 -0.00037 2.15817 A33 2.15390 0.00000 0.00000 -0.00001 -0.00002 2.15389 A34 1.97067 0.00005 0.00000 0.00029 0.00028 1.97095 D1 0.55070 -0.00044 0.00000 -0.01242 -0.01240 0.53831 D2 -3.04806 -0.00055 0.00000 -0.01216 -0.01214 -3.06021 D3 -1.13385 -0.00021 0.00000 -0.00521 -0.00522 -1.13908 D4 -2.76778 0.00030 0.00000 0.01474 0.01471 -2.75307 D5 -0.08337 0.00019 0.00000 0.01500 0.01497 -0.06840 D6 1.83085 0.00053 0.00000 0.02194 0.02189 1.85273 D7 -0.03511 0.00036 0.00000 0.01829 0.01830 -0.01681 D8 2.94999 0.00030 0.00000 0.01808 0.01810 2.96809 D9 -3.00277 -0.00023 0.00000 -0.00759 -0.00766 -3.01043 D10 -0.01766 -0.00029 0.00000 -0.00780 -0.00787 -0.02553 D11 -0.49179 0.00037 0.00000 0.00685 0.00681 -0.48498 D12 2.68124 -0.00015 0.00000 -0.02244 -0.02244 2.65880 D13 3.09248 0.00045 0.00000 0.00669 0.00666 3.09914 D14 -0.01768 -0.00007 0.00000 -0.02260 -0.02258 -0.04027 D15 1.21529 0.00002 0.00000 -0.00154 -0.00155 1.21374 D16 -1.89488 -0.00050 0.00000 -0.03083 -0.03079 -1.92566 D17 -1.23303 -0.00029 0.00000 0.00381 0.00383 -1.22920 D18 1.07582 -0.00099 0.00000 -0.00689 -0.00682 1.06900 D19 2.94969 0.00084 0.00000 0.01005 0.01000 2.95969 D20 -1.02465 0.00015 0.00000 -0.00065 -0.00065 -1.02530 D21 0.89538 0.00027 0.00000 0.00639 0.00637 0.90174 D22 -3.07896 -0.00043 0.00000 -0.00431 -0.00429 -3.08325 D23 -0.03630 0.00001 0.00000 -0.00612 -0.00616 -0.04246 D24 3.08747 0.00006 0.00000 -0.00503 -0.00507 3.08240 D25 3.07344 0.00049 0.00000 0.02341 0.02347 3.09691 D26 -0.08598 0.00054 0.00000 0.02449 0.02455 -0.06142 D27 3.10793 0.00074 0.00000 0.03176 0.03173 3.13967 D28 -0.04697 0.00050 0.00000 0.02338 0.02336 -0.02361 D29 0.00057 0.00019 0.00000 -0.00014 -0.00011 0.00046 D30 3.12885 -0.00006 0.00000 -0.00851 -0.00849 3.12036 D31 0.53452 0.00051 0.00000 0.01525 0.01525 0.54977 D32 -2.88155 -0.00008 0.00000 -0.00214 -0.00213 -2.88368 D33 -1.19435 0.00029 0.00000 0.00378 0.00381 -1.19054 D34 -2.58991 0.00046 0.00000 0.01420 0.01420 -2.57571 D35 0.27721 -0.00013 0.00000 -0.00319 -0.00318 0.27403 D36 1.96441 0.00024 0.00000 0.00273 0.00275 1.96717 D37 3.13326 -0.00005 0.00000 -0.00131 -0.00131 3.13195 D38 -0.01148 0.00004 0.00000 0.00171 0.00171 -0.00977 D39 -0.02706 0.00000 0.00000 -0.00021 -0.00021 -0.02727 D40 3.11139 0.00009 0.00000 0.00281 0.00282 3.11420 D41 -0.51181 -0.00073 0.00000 -0.02169 -0.02169 -0.53350 D42 2.78790 -0.00066 0.00000 -0.02148 -0.02148 2.76642 D43 2.91551 -0.00012 0.00000 -0.00356 -0.00357 2.91194 D44 -0.06797 -0.00006 0.00000 -0.00334 -0.00336 -0.07133 D45 1.15151 -0.00037 0.00000 -0.01050 -0.01053 1.14098 D46 -1.83197 -0.00030 0.00000 -0.01028 -0.01032 -1.84228 D47 1.19198 0.00011 0.00000 -0.00183 -0.00182 1.19016 D48 -0.90303 -0.00010 0.00000 -0.00090 -0.00090 -0.90393 D49 -3.04137 -0.00001 0.00000 -0.00186 -0.00186 -3.04323 D50 -0.11157 0.00018 0.00000 0.00310 0.00307 -0.10850 D51 1.88398 -0.00094 0.00000 -0.01198 -0.01192 1.87206 Item Value Threshold Converged? Maximum Force 0.006227 0.000450 NO RMS Force 0.001374 0.000300 NO Maximum Displacement 0.063526 0.001800 NO RMS Displacement 0.013593 0.001200 NO Predicted change in Energy=-4.618701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662501 -0.751045 -0.004715 2 6 0 -1.000016 0.444600 -0.648035 3 6 0 -2.283878 0.542494 -1.382026 4 6 0 -2.793784 -0.748998 -1.918558 5 6 0 -1.909840 -1.924501 -1.684431 6 6 0 -1.117852 -1.969432 -0.538169 7 1 0 0.057427 -0.758712 0.815610 8 1 0 -0.583697 1.387538 -0.279494 9 1 0 -2.116027 -2.826332 -2.264419 10 1 0 -0.738126 -2.910799 -0.152981 11 8 0 1.510928 0.103286 -2.067711 12 16 0 0.147423 0.000308 -2.492294 13 8 0 -0.585316 -1.223324 -2.889666 14 6 0 -3.965230 -0.889265 -2.553575 15 1 0 -4.320974 -1.831340 -2.946534 16 1 0 -4.652454 -0.072446 -2.725945 17 6 0 -2.919044 1.711760 -1.541654 18 1 0 -3.853368 1.817447 -2.071585 19 1 0 -2.557932 2.644495 -1.135901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399052 0.000000 3 C 2.489798 1.482102 0.000000 4 C 2.864467 2.501301 1.488564 0.000000 5 C 2.398812 2.741265 2.513447 1.489289 0.000000 6 C 1.405839 2.419402 2.895080 2.490720 1.393981 7 H 1.091461 2.169886 3.464744 3.950339 3.388128 8 H 2.157604 1.094658 2.195517 3.483648 3.834333 9 H 3.394969 3.815386 3.486514 2.212305 1.091878 10 H 2.166157 3.401818 3.978082 3.466465 2.165881 11 O 3.116028 2.904619 3.881188 4.390806 3.995056 12 S 2.721867 2.217048 2.727249 3.088905 2.930847 13 O 2.924371 2.824686 2.876839 2.458733 1.923175 14 C 4.174184 3.768656 2.499881 1.339853 2.460031 15 H 4.817236 4.635921 3.497504 2.135535 2.723077 16 H 4.877019 4.233834 2.791849 2.136410 3.469407 17 C 3.676898 2.467167 1.340186 2.492604 3.776409 18 H 4.588109 3.471717 2.136421 2.780786 4.234308 19 H 4.049930 2.739462 2.134031 3.490554 4.647217 6 7 8 9 10 6 C 0.000000 7 H 2.163294 0.000000 8 H 3.409030 2.493328 0.000000 9 H 2.170385 4.299480 4.903536 0.000000 10 H 1.085695 2.490492 4.302971 2.522681 0.000000 11 O 3.680509 3.342042 3.038828 4.666493 4.220088 12 S 3.049492 3.395061 2.712089 3.628364 3.838115 13 O 2.523848 3.789202 3.691828 2.302964 3.218753 14 C 3.651874 5.248831 4.667981 2.693584 4.501517 15 H 4.009898 5.871512 5.607274 2.513381 4.669687 16 H 4.569281 5.932668 4.967037 3.772314 5.477075 17 C 4.219295 4.529824 2.674325 4.664923 5.296496 18 H 4.916795 5.501528 3.753287 4.961877 5.978469 19 H 4.870260 4.714904 2.492183 5.603462 5.927826 11 12 13 14 15 11 O 0.000000 12 S 1.431789 0.000000 13 O 2.613378 1.480570 0.000000 14 C 5.586549 4.208208 3.412971 0.000000 15 H 6.206947 4.850551 3.785242 1.080961 0.000000 16 H 6.200921 4.806111 4.230003 1.081287 1.803398 17 C 4.742212 3.638132 3.984738 2.980574 4.061115 18 H 5.631521 4.414218 4.538249 2.751566 3.781248 19 H 4.886884 4.018765 4.682619 4.059279 5.140020 16 17 18 19 16 H 0.000000 17 C 2.755113 0.000000 18 H 2.153700 1.079333 0.000000 19 H 3.781142 1.079367 1.799352 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 0.596873 -0.362594 1.717154 2 6 0 0.248842 0.827777 1.069669 3 6 0 -1.044054 0.917709 0.350670 4 6 0 -1.557480 -0.378623 -0.170617 5 6 0 -0.668073 -1.550511 0.060933 6 6 0 0.137868 -1.585682 1.197773 7 1 0 1.326719 -0.362939 2.528703 8 1 0 0.667446 1.774184 1.426547 9 1 0 -0.879221 -2.456828 -0.510210 10 1 0 0.524393 -2.523494 1.584866 11 8 0 2.743145 0.482073 -0.378002 12 16 0 1.374827 0.373127 -0.785257 13 8 0 0.640119 -0.854865 -1.165162 14 6 0 -2.736222 -0.525907 -0.790359 15 1 0 -3.094554 -1.471488 -1.172395 16 1 0 -3.427353 0.288171 -0.960052 17 6 0 -1.683782 2.084428 0.190632 18 1 0 -2.624708 2.184349 -0.328631 19 1 0 -1.319906 3.020771 0.585459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5733626 0.9518502 0.8629303 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 348.3882489066 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005967 0.002223 -0.001827 Ang= 0.76 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) = 0.624706050445E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-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 -0.000852413 -0.003506922 -0.001795973 2 6 -0.000477538 0.001736607 -0.000483473 3 6 0.000842613 -0.001559515 0.000358394 4 6 -0.001115893 0.000386902 0.000599677 5 6 0.004204848 0.002204218 -0.007923255 6 6 0.002365474 0.002369258 0.004056481 7 1 -0.000177181 0.000834343 -0.000010626 8 1 -0.000214327 -0.000674822 0.000013187 9 1 0.000023521 -0.000219457 0.000196644 10 1 -0.000626828 -0.000223594 -0.000086130 11 8 0.002026884 -0.000117106 0.000825031 12 16 0.000927924 0.003472914 -0.000769456 13 8 -0.007247564 -0.005104839 0.004612787 14 6 0.000438893 0.000021167 0.000033321 15 1 -0.000047113 -0.000019888 0.000068359 16 1 0.000017988 0.000043231 -0.000006099 17 6 -0.000253111 0.000186698 0.000681158 18 1 -0.000001040 0.000066553 -0.000075024 19 1 0.000164863 0.000104252 -0.000295002 ------------------------------------------------------------------- Cartesian Forces: Max 0.007923255 RMS 0.002129922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006671821 RMS 0.000934810 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.99D-04 DEPred=-4.62D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4260D-01 Trust test= 1.51D+00 RLast= 1.14D-01 DXMaxT set to 3.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01063 0.01274 0.01440 0.01808 0.02036 Eigenvalues --- 0.02097 0.02448 0.02786 0.02882 0.02884 Eigenvalues --- 0.02911 0.03513 0.04212 0.04872 0.05514 Eigenvalues --- 0.06029 0.08224 0.11024 0.11290 0.13124 Eigenvalues --- 0.14371 0.15255 0.15663 0.15806 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16917 0.19515 Eigenvalues --- 0.22059 0.24993 0.25030 0.30255 0.31916 Eigenvalues --- 0.34194 0.34581 0.34633 0.35334 0.35797 Eigenvalues --- 0.35858 0.35904 0.36079 0.36081 0.38525 Eigenvalues --- 0.42652 0.51062 0.57170 0.58120 0.76488 Eigenvalues --- 1.04916 RFO step: Lambda=-1.46715804D-03 EMin= 1.06322310D-02 Quartic linear search produced a step of 1.17663. Iteration 1 RMS(Cart)= 0.03152586 RMS(Int)= 0.00075723 Iteration 2 RMS(Cart)= 0.00083061 RMS(Int)= 0.00027902 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00027902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64382 0.00033 0.01606 0.00607 0.02224 2.66607 R2 2.65665 -0.00249 -0.01389 -0.01781 -0.03188 2.62477 R3 2.06256 -0.00013 -0.00113 -0.00120 -0.00233 2.06024 R4 2.80077 -0.00092 0.00548 -0.00415 0.00130 2.80207 R5 2.06860 -0.00066 0.00656 -0.00170 0.00486 2.07346 R6 4.18961 -0.00015 0.03791 0.00480 0.04314 4.23275 R7 2.81298 -0.00037 0.00133 -0.00247 -0.00128 2.81170 R8 2.53258 0.00032 -0.00269 0.00023 -0.00247 2.53012 R9 2.81435 0.00020 0.00169 0.00182 0.00343 2.81778 R10 2.53196 -0.00041 -0.00004 -0.00153 -0.00157 2.53039 R11 2.63424 0.00267 0.01215 0.01654 0.02840 2.66264 R12 2.06335 0.00007 0.00075 0.00071 0.00146 2.06481 R13 3.63427 -0.00667 -0.04588 -0.14711 -0.19322 3.44105 R14 2.05167 -0.00006 0.00057 -0.00013 0.00044 2.05210 R15 2.70569 0.00217 0.00471 0.00602 0.01073 2.71642 R16 2.79787 0.00375 0.00492 0.01194 0.01709 2.81496 R17 2.04272 0.00001 0.00029 0.00015 0.00043 2.04315 R18 2.04334 0.00002 0.00025 0.00022 0.00047 2.04380 R19 2.03964 0.00004 0.00007 0.00029 0.00036 2.04000 R20 2.03971 0.00003 0.00018 0.00026 0.00044 2.04015 A1 2.08063 0.00069 0.00611 0.00488 0.01048 2.09112 A2 2.10683 -0.00115 -0.00548 -0.01370 -0.01974 2.08709 A3 2.08604 0.00048 0.00384 0.01121 0.01465 2.10069 A4 2.08650 -0.00033 -0.00607 -0.00736 -0.01327 2.07323 A5 2.08243 0.00000 0.00249 -0.00014 0.00229 2.08471 A6 1.65729 -0.00009 -0.00611 -0.00933 -0.01542 1.64187 A7 2.02560 0.00021 0.00335 0.00566 0.00889 2.03449 A8 1.62042 0.00026 -0.00340 0.00146 -0.00217 1.61824 A9 1.82952 0.00008 0.00949 0.01158 0.02099 1.85051 A10 2.00196 0.00055 0.00393 0.00411 0.00762 2.00957 A11 2.12605 -0.00062 -0.00649 -0.00666 -0.01361 2.11244 A12 2.15517 0.00008 0.00309 0.00257 0.00520 2.16037 A13 2.00957 -0.00031 -0.00334 -0.00502 -0.00843 2.00115 A14 2.16657 0.00014 0.00198 0.00248 0.00448 2.17105 A15 2.10692 0.00018 0.00138 0.00263 0.00403 2.11096 A16 2.08510 -0.00062 -0.00313 -0.00975 -0.01353 2.07157 A17 2.04467 0.00037 -0.00116 0.00301 0.00125 2.04592 A18 1.59328 0.00047 0.00774 0.01407 0.02193 1.61521 A19 2.11467 0.00012 -0.00106 -0.00277 -0.00426 2.11041 A20 1.70700 0.00003 0.00809 0.01459 0.02268 1.72968 A21 1.66926 -0.00005 0.00272 0.00350 0.00644 1.67570 A22 2.05795 -0.00026 -0.00300 -0.00406 -0.00749 2.05046 A23 2.09849 0.00063 0.00146 0.00890 0.01052 2.10901 A24 2.11577 -0.00037 0.00149 -0.00416 -0.00241 2.11337 A25 1.80470 0.00058 0.00085 0.00024 0.00020 1.80490 A26 1.70393 -0.00184 -0.01837 -0.02209 -0.03990 1.66403 A27 2.22727 0.00017 -0.00421 -0.00658 -0.01160 2.21567 A28 2.06459 0.00165 0.02232 0.03270 0.05508 2.11967 A29 2.15468 0.00003 0.00017 0.00051 0.00068 2.15536 A30 2.15573 -0.00005 -0.00005 -0.00073 -0.00078 2.15495 A31 1.97278 0.00002 -0.00011 0.00021 0.00010 1.97288 A32 2.15817 0.00005 -0.00044 0.00059 0.00013 2.15830 A33 2.15389 0.00001 -0.00002 0.00029 0.00024 2.15412 A34 1.97095 -0.00006 0.00033 -0.00052 -0.00022 1.97073 D1 0.53831 0.00008 -0.01459 0.00114 -0.01331 0.52500 D2 -3.06021 -0.00015 -0.01429 -0.00186 -0.01605 -3.07626 D3 -1.13908 -0.00011 -0.00615 0.00594 -0.00024 -1.13931 D4 -2.75307 0.00033 0.01731 0.02057 0.03754 -2.71553 D5 -0.06840 0.00010 0.01761 0.01757 0.03479 -0.03361 D6 1.85273 0.00014 0.02575 0.02537 0.05061 1.90334 D7 -0.01681 0.00024 0.02153 0.01959 0.04113 0.02432 D8 2.96809 0.00018 0.02129 0.02398 0.04534 3.01343 D9 -3.01043 0.00014 -0.00902 0.00256 -0.00713 -3.01756 D10 -0.02553 0.00008 -0.00925 0.00695 -0.00292 -0.02845 D11 -0.48498 -0.00015 0.00801 -0.00841 -0.00073 -0.48571 D12 2.65880 -0.00016 -0.02640 -0.01789 -0.04433 2.61447 D13 3.09914 0.00012 0.00783 -0.00416 0.00340 3.10253 D14 -0.04027 0.00010 -0.02657 -0.01364 -0.04020 -0.08047 D15 1.21374 -0.00015 -0.00182 -0.01925 -0.02124 1.19250 D16 -1.92566 -0.00016 -0.03623 -0.02873 -0.06483 -1.99050 D17 -1.22920 0.00012 0.00451 0.01387 0.01838 -1.21081 D18 1.06900 -0.00028 -0.00803 -0.00296 -0.01067 1.05833 D19 2.95969 0.00043 0.01177 0.02211 0.03357 2.99326 D20 -1.02530 0.00003 -0.00076 0.00528 0.00452 -1.02078 D21 0.90174 0.00011 0.00749 0.01340 0.02064 0.92238 D22 -3.08325 -0.00029 -0.00504 -0.00343 -0.00841 -3.09166 D23 -0.04246 -0.00010 -0.00725 -0.00384 -0.01132 -0.05377 D24 3.08240 -0.00003 -0.00597 0.00249 -0.00366 3.07874 D25 3.09691 -0.00008 0.02761 0.00580 0.03360 3.13051 D26 -0.06142 -0.00001 0.02889 0.01214 0.04126 -0.02017 D27 3.13967 -0.00005 0.03734 0.00702 0.04420 -3.09932 D28 -0.02361 0.00031 0.02748 0.02916 0.05649 0.03288 D29 0.00046 -0.00007 -0.00013 -0.00331 -0.00329 -0.00283 D30 3.12036 0.00029 -0.00999 0.01884 0.00901 3.12937 D31 0.54977 0.00024 0.01794 0.02456 0.04241 0.59218 D32 -2.88368 -0.00020 -0.00251 -0.01075 -0.01325 -2.89693 D33 -1.19054 0.00002 0.00448 0.00076 0.00560 -1.18494 D34 -2.57571 0.00017 0.01670 0.01846 0.03503 -2.54068 D35 0.27403 -0.00027 -0.00375 -0.01685 -0.02063 0.25340 D36 1.96717 -0.00005 0.00324 -0.00534 -0.00177 1.96539 D37 3.13195 0.00004 -0.00154 0.00145 -0.00015 3.13180 D38 -0.00977 -0.00002 0.00201 -0.00110 0.00087 -0.00890 D39 -0.02727 0.00011 -0.00024 0.00805 0.00785 -0.01941 D40 3.11420 0.00005 0.00331 0.00550 0.00886 3.12307 D41 -0.53350 -0.00043 -0.02552 -0.03369 -0.05915 -0.59265 D42 2.76642 -0.00046 -0.02527 -0.03935 -0.06459 2.70183 D43 2.91194 0.00000 -0.00420 0.00215 -0.00222 2.90972 D44 -0.07133 -0.00004 -0.00395 -0.00351 -0.00766 -0.07899 D45 1.14098 0.00001 -0.01239 -0.01072 -0.02343 1.11755 D46 -1.84228 -0.00002 -0.01214 -0.01639 -0.02887 -1.87116 D47 1.19016 -0.00027 -0.00215 0.00228 0.00044 1.19059 D48 -0.90393 0.00027 -0.00106 0.00824 0.00724 -0.89669 D49 -3.04323 0.00015 -0.00219 0.00731 0.00519 -3.03804 D50 -0.10850 0.00009 0.00362 -0.00471 -0.00135 -0.10985 D51 1.87206 -0.00071 -0.01402 -0.02739 -0.04086 1.83120 Item Value Threshold Converged? Maximum Force 0.006672 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.132317 0.001800 NO RMS Displacement 0.031599 0.001200 NO Predicted change in Energy=-1.020461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658451 -0.745605 -0.017877 2 6 0 -0.992983 0.463253 -0.663762 3 6 0 -2.277773 0.548149 -1.399138 4 6 0 -2.784217 -0.742985 -1.937933 5 6 0 -1.880634 -1.907775 -1.713892 6 6 0 -1.115042 -1.952490 -0.531871 7 1 0 0.031972 -0.731912 0.825765 8 1 0 -0.578713 1.407631 -0.289006 9 1 0 -2.086022 -2.816703 -2.284463 10 1 0 -0.772929 -2.897603 -0.120829 11 8 0 1.530044 0.039716 -2.089278 12 16 0 0.160410 -0.024196 -2.520942 13 8 0 -0.618412 -1.250620 -2.849987 14 6 0 -3.955594 -0.891601 -2.569416 15 1 0 -4.305590 -1.835783 -2.963109 16 1 0 -4.649061 -0.079165 -2.739021 17 6 0 -2.934626 1.709621 -1.509258 18 1 0 -3.889832 1.812499 -2.001566 19 1 0 -2.566805 2.641301 -1.106497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410821 0.000000 3 C 2.490760 1.482792 0.000000 4 C 2.864525 2.507397 1.487889 0.000000 5 C 2.391827 2.740888 2.507659 1.491105 0.000000 6 C 1.388969 2.422417 2.890898 2.495207 1.409009 7 H 1.090231 2.167404 3.453067 3.945766 3.389774 8 H 2.171704 1.097230 2.204067 3.494047 3.836302 9 H 3.385973 3.818313 3.484652 2.215371 1.092651 10 H 2.157498 3.411532 3.971377 3.462589 2.178215 11 O 3.113991 2.928676 3.903110 4.387297 3.945422 12 S 2.730623 2.239875 2.744223 3.086647 2.892241 13 O 2.877063 2.803077 2.844998 2.404215 1.820925 14 C 4.171668 3.774150 2.501502 1.339022 2.463735 15 H 4.812952 4.641759 3.498740 2.135362 2.728762 16 H 4.875832 4.238847 2.794963 2.135426 3.472592 17 C 3.665150 2.457291 1.338880 2.494326 3.773371 18 H 4.573920 3.464379 2.135470 2.785127 4.237932 19 H 4.037084 2.723385 2.133181 3.491696 4.640458 6 7 8 9 10 6 C 0.000000 7 H 2.156067 0.000000 8 H 3.411312 2.488633 0.000000 9 H 2.182028 4.301833 4.909056 0.000000 10 H 1.085926 2.496823 4.312893 2.532206 0.000000 11 O 3.659355 3.367061 3.091767 4.612284 4.219753 12 S 3.049836 3.423128 2.752811 3.591724 3.858515 13 O 2.472434 3.768715 3.691409 2.219531 3.191353 14 C 3.653192 5.239602 4.678682 2.698614 4.488761 15 H 4.012996 5.864174 5.617845 2.519771 4.656792 16 H 4.568386 5.919953 4.978039 3.777553 5.461037 17 C 4.204430 4.496011 2.670308 4.669977 5.275148 18 H 4.902510 5.463366 3.749705 4.976271 5.952925 19 H 4.851878 4.676093 2.478456 5.604334 5.904997 11 12 13 14 15 11 O 0.000000 12 S 1.437469 0.000000 13 O 2.619066 1.489614 0.000000 14 C 5.584810 4.206689 3.368145 0.000000 15 H 6.191583 4.839681 3.735036 1.081190 0.000000 16 H 6.214309 4.814727 4.198899 1.081534 1.803856 17 C 4.801905 3.689021 3.990668 2.988756 4.069781 18 H 5.703114 4.477461 4.561217 2.763862 3.795706 19 H 4.951593 4.067337 4.688607 4.068201 5.149239 16 17 18 19 16 H 0.000000 17 C 2.766109 0.000000 18 H 2.167640 1.079522 0.000000 19 H 3.794978 1.079600 1.799572 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 0.594623 -0.265844 1.727127 2 6 0 0.228102 0.902321 1.026077 3 6 0 -1.063129 0.922254 0.297382 4 6 0 -1.543272 -0.404675 -0.174355 5 6 0 -0.611661 -1.536427 0.098836 6 6 0 0.162544 -1.506309 1.275698 7 1 0 1.290103 -0.195541 2.563768 8 1 0 0.622995 1.872935 1.351471 9 1 0 -0.799841 -2.476419 -0.425463 10 1 0 0.529023 -2.422343 1.729361 11 8 0 2.750741 0.467338 -0.396676 12 16 0 1.380120 0.351506 -0.814167 13 8 0 0.627573 -0.906791 -1.077439 14 6 0 -2.715062 -0.610301 -0.788852 15 1 0 -3.045828 -1.580182 -1.133665 16 1 0 -3.428147 0.177010 -0.992236 17 6 0 -1.747251 2.061818 0.136233 18 1 0 -2.707800 2.118984 -0.353098 19 1 0 -1.398317 3.020060 0.490570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5820915 0.9499415 0.8636564 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 348.7728219646 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 0.023264 0.001348 -0.007619 Ang= 2.81 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) = 0.424338717812E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0001 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 -0.002209995 0.003092817 0.002714556 2 6 0.006313057 -0.002263960 -0.011880741 3 6 0.001320624 -0.000986362 0.006189769 4 6 -0.003053233 0.001769321 0.001453824 5 6 0.011574707 0.005242853 -0.014864366 6 6 0.002599009 -0.000953471 0.004410496 7 1 0.001011433 0.000113906 0.000218002 8 1 -0.001312874 -0.003312862 -0.000972025 9 1 -0.000673354 -0.000994108 0.000940842 10 1 -0.000965935 -0.000123511 -0.000651231 11 8 -0.002097312 -0.000148689 -0.000415515 12 16 0.002609705 0.010849911 0.012032704 13 8 -0.013732644 -0.014471890 0.002873766 14 6 0.000264360 0.000080574 -0.000143952 15 1 -0.000046308 0.000088860 0.000202607 16 1 0.000056187 0.000012211 -0.000020451 17 6 -0.001732984 0.001878415 -0.001870760 18 1 0.000351939 0.000272645 -0.000500224 19 1 -0.000276382 -0.000146659 0.000282699 ------------------------------------------------------------------- Cartesian Forces: Max 0.014864366 RMS 0.004924875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011926495 RMS 0.002078578 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 1 2 3 DE= -2.00D-03 DEPred=-1.02D-03 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.7619D-01 9.1404D-01 Trust test= 1.96D+00 RLast= 3.05D-01 DXMaxT set to 5.76D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.01120 0.01456 0.01579 0.02032 Eigenvalues --- 0.02092 0.02348 0.02727 0.02883 0.02885 Eigenvalues --- 0.02936 0.03311 0.04220 0.04476 0.05890 Eigenvalues --- 0.06095 0.08294 0.10887 0.11600 0.13381 Eigenvalues --- 0.14625 0.15664 0.15735 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16433 0.17373 0.21900 Eigenvalues --- 0.24408 0.24997 0.30253 0.30749 0.33219 Eigenvalues --- 0.34467 0.34610 0.34835 0.35337 0.35852 Eigenvalues --- 0.35892 0.36078 0.36080 0.37675 0.41709 Eigenvalues --- 0.49023 0.54468 0.57313 0.63579 0.99867 Eigenvalues --- 8.90292 RFO step: Lambda=-6.82338672D-03 EMin= 2.80930460D-05 Skip linear search -- no minimum in search direction. Maximum step size ( 0.576) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.06090303 RMS(Int)= 0.02738003 Iteration 2 RMS(Cart)= 0.02305839 RMS(Int)= 0.00581720 Iteration 3 RMS(Cart)= 0.00611840 RMS(Int)= 0.00135694 Iteration 4 RMS(Cart)= 0.00001618 RMS(Int)= 0.00135687 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66607 -0.00094 0.00000 0.05904 0.05928 2.72534 R2 2.62477 0.00094 0.00000 -0.08559 -0.08667 2.53810 R3 2.06024 0.00081 0.00000 -0.00619 -0.00619 2.05404 R4 2.80207 -0.00119 0.00000 0.00239 0.00182 2.80389 R5 2.07346 -0.00368 0.00000 0.01267 0.01267 2.08614 R6 4.23275 -0.00956 0.00000 0.11053 0.11271 4.34546 R7 2.81170 -0.00005 0.00000 -0.00368 -0.00486 2.80684 R8 2.53012 0.00272 0.00000 -0.00653 -0.00653 2.52359 R9 2.81778 0.00250 0.00000 0.00974 0.00937 2.82715 R10 2.53039 -0.00028 0.00000 -0.00426 -0.00426 2.52613 R11 2.66264 0.00425 0.00000 0.07570 0.07420 2.73684 R12 2.06481 0.00046 0.00000 0.00387 0.00387 2.06868 R13 3.44105 -0.01193 0.00000 -0.49421 -0.49486 2.94619 R14 2.05210 -0.00044 0.00000 0.00114 0.00114 2.05325 R15 2.71642 -0.00213 0.00000 0.02895 0.02895 2.74537 R16 2.81496 0.01077 0.00000 0.04637 0.04800 2.86296 R17 2.04315 -0.00014 0.00000 0.00115 0.00115 2.04430 R18 2.04380 -0.00002 0.00000 0.00124 0.00124 2.04504 R19 2.04000 -0.00006 0.00000 0.00096 0.00096 2.04096 R20 2.04015 -0.00012 0.00000 0.00118 0.00118 2.04133 A1 2.09112 -0.00037 0.00000 0.02717 0.02499 2.11611 A2 2.08709 0.00005 0.00000 -0.05404 -0.05528 2.03181 A3 2.10069 0.00026 0.00000 0.03582 0.03456 2.13526 A4 2.07323 0.00103 0.00000 -0.03390 -0.03316 2.04007 A5 2.08471 -0.00100 0.00000 0.00508 0.00487 2.08958 A6 1.64187 0.00036 0.00000 -0.03742 -0.03764 1.60423 A7 2.03449 -0.00051 0.00000 0.02320 0.02259 2.05708 A8 1.61824 0.00107 0.00000 -0.00774 -0.00922 1.60902 A9 1.85051 -0.00018 0.00000 0.05360 0.05362 1.90413 A10 2.00957 0.00011 0.00000 0.01903 0.01725 2.02682 A11 2.11244 0.00154 0.00000 -0.03591 -0.03642 2.07603 A12 2.16037 -0.00162 0.00000 0.01385 0.01332 2.17369 A13 2.00115 -0.00002 0.00000 -0.02121 -0.02209 1.97905 A14 2.17105 -0.00021 0.00000 0.01126 0.01162 2.18266 A15 2.11096 0.00023 0.00000 0.01010 0.01046 2.12142 A16 2.07157 -0.00173 0.00000 -0.03308 -0.03583 2.03574 A17 2.04592 0.00105 0.00000 0.00285 -0.00048 2.04543 A18 1.61521 0.00132 0.00000 0.05346 0.05410 1.66931 A19 2.11041 0.00009 0.00000 -0.01126 -0.01338 2.09702 A20 1.72968 0.00089 0.00000 0.05111 0.05097 1.78065 A21 1.67570 -0.00051 0.00000 0.01354 0.01485 1.69055 A22 2.05046 -0.00036 0.00000 -0.01993 -0.02236 2.02810 A23 2.10901 0.00128 0.00000 0.02724 0.02819 2.13720 A24 2.11337 -0.00090 0.00000 -0.00681 -0.00533 2.10804 A25 1.80490 -0.00052 0.00000 0.00209 -0.00239 1.80251 A26 1.66403 0.00106 0.00000 -0.10310 -0.09951 1.56452 A27 2.21567 0.00006 0.00000 -0.02630 -0.03031 2.18536 A28 2.11967 -0.00218 0.00000 0.14420 0.14460 2.26427 A29 2.15536 0.00004 0.00000 0.00178 0.00178 2.15714 A30 2.15495 -0.00005 0.00000 -0.00205 -0.00205 2.15290 A31 1.97288 0.00001 0.00000 0.00027 0.00027 1.97315 A32 2.15830 0.00018 0.00000 0.00030 0.00020 2.15850 A33 2.15412 -0.00003 0.00000 0.00057 0.00047 2.15459 A34 1.97073 -0.00015 0.00000 -0.00067 -0.00077 1.96996 D1 0.52500 0.00165 0.00000 -0.02739 -0.02674 0.49826 D2 -3.07626 0.00038 0.00000 -0.03480 -0.03418 -3.11044 D3 -1.13931 0.00010 0.00000 0.00656 0.00691 -1.13241 D4 -2.71553 0.00104 0.00000 0.07772 0.07579 -2.63975 D5 -0.03361 -0.00022 0.00000 0.07031 0.06835 0.03474 D6 1.90334 -0.00051 0.00000 0.11167 0.10943 2.01278 D7 0.02432 0.00010 0.00000 0.09092 0.09069 0.11500 D8 3.01343 0.00011 0.00000 0.09382 0.09374 3.10716 D9 -3.01756 0.00072 0.00000 -0.00986 -0.01284 -3.03039 D10 -0.02845 0.00073 0.00000 -0.00696 -0.00979 -0.03823 D11 -0.48571 -0.00155 0.00000 -0.00208 -0.00369 -0.48941 D12 2.61447 -0.00085 0.00000 -0.07999 -0.08031 2.53416 D13 3.10253 -0.00018 0.00000 0.00927 0.00785 3.11038 D14 -0.08047 0.00052 0.00000 -0.06863 -0.06877 -0.14924 D15 1.19250 -0.00044 0.00000 -0.05290 -0.05418 1.13832 D16 -1.99050 0.00026 0.00000 -0.13081 -0.13080 -2.12129 D17 -1.21081 0.00083 0.00000 0.03807 0.03793 -1.17288 D18 1.05833 0.00114 0.00000 -0.02978 -0.02815 1.03018 D19 2.99326 -0.00035 0.00000 0.07656 0.07489 3.06815 D20 -1.02078 -0.00004 0.00000 0.00871 0.00880 -1.01198 D21 0.92238 -0.00015 0.00000 0.04336 0.04192 0.96430 D22 -3.09166 0.00016 0.00000 -0.02450 -0.02416 -3.11583 D23 -0.05377 -0.00057 0.00000 -0.02809 -0.02894 -0.08271 D24 3.07874 -0.00022 0.00000 -0.00880 -0.00930 3.06944 D25 3.13051 -0.00137 0.00000 0.05355 0.05379 -3.09888 D26 -0.02017 -0.00103 0.00000 0.07284 0.07343 0.05327 D27 -3.09932 -0.00095 0.00000 0.08692 0.08628 -3.01304 D28 0.03288 -0.00075 0.00000 0.11486 0.11422 0.14709 D29 -0.00283 -0.00015 0.00000 0.00204 0.00268 -0.00015 D30 3.12937 0.00006 0.00000 0.02998 0.03062 -3.12320 D31 0.59218 0.00106 0.00000 0.09937 0.09890 0.69108 D32 -2.89693 -0.00068 0.00000 -0.02832 -0.02814 -2.92507 D33 -1.18494 -0.00044 0.00000 0.01544 0.01750 -1.16744 D34 -2.54068 0.00073 0.00000 0.08079 0.08002 -2.46066 D35 0.25340 -0.00101 0.00000 -0.04690 -0.04702 0.20638 D36 1.96539 -0.00077 0.00000 -0.00314 -0.00138 1.96401 D37 3.13180 -0.00003 0.00000 -0.00152 -0.00187 3.12993 D38 -0.00890 -0.00014 0.00000 0.00053 0.00018 -0.00872 D39 -0.01941 0.00034 0.00000 0.01877 0.01912 -0.00029 D40 3.12307 0.00022 0.00000 0.02082 0.02118 -3.13894 D41 -0.59265 -0.00082 0.00000 -0.13544 -0.13514 -0.72779 D42 2.70183 -0.00103 0.00000 -0.14148 -0.14127 2.56056 D43 2.90972 0.00081 0.00000 -0.00552 -0.00660 2.90312 D44 -0.07899 0.00060 0.00000 -0.01157 -0.01273 -0.09172 D45 1.11755 0.00082 0.00000 -0.05167 -0.05340 1.06415 D46 -1.87116 0.00061 0.00000 -0.05771 -0.05953 -1.93069 D47 1.19059 -0.00095 0.00000 -0.00067 0.00112 1.19171 D48 -0.89669 0.00041 0.00000 0.01470 0.01499 -0.88169 D49 -3.03804 0.00025 0.00000 0.01124 0.01170 -3.02634 D50 -0.10985 -0.00028 0.00000 -0.00129 -0.00265 -0.11251 D51 1.83120 -0.00004 0.00000 -0.09579 -0.09260 1.73860 Item Value Threshold Converged? Maximum Force 0.011926 0.000450 NO RMS Force 0.002079 0.000300 NO Maximum Displacement 0.281533 0.001800 NO RMS Displacement 0.071367 0.001200 NO Predicted change in Energy=-4.944625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654240 -0.738691 -0.044348 2 6 0 -0.982249 0.506555 -0.693716 3 6 0 -2.268838 0.560401 -1.430821 4 6 0 -2.763362 -0.728653 -1.978497 5 6 0 -1.806793 -1.862458 -1.784434 6 6 0 -1.106269 -1.911481 -0.517803 7 1 0 -0.029590 -0.671614 0.842658 8 1 0 -0.572965 1.453385 -0.300431 9 1 0 -2.005537 -2.785181 -2.338918 10 1 0 -0.845893 -2.863202 -0.062851 11 8 0 1.560724 -0.109188 -2.138326 12 16 0 0.179375 -0.086098 -2.587701 13 8 0 -0.709915 -1.303062 -2.740777 14 6 0 -3.933918 -0.899875 -2.600942 15 1 0 -4.266321 -1.848705 -3.000337 16 1 0 -4.646107 -0.100585 -2.759244 17 6 0 -2.960664 1.702609 -1.440911 18 1 0 -3.954684 1.797023 -1.852585 19 1 0 -2.577015 2.634553 -1.052098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442189 0.000000 3 C 2.493366 1.483756 0.000000 4 C 2.861719 2.519676 1.485316 0.000000 5 C 2.370471 2.735282 2.491741 1.496062 0.000000 6 C 1.343103 2.427597 2.880168 2.505727 1.448272 7 H 1.086953 2.157797 3.420643 3.928827 3.387946 8 H 2.208479 1.103935 2.225126 3.517817 3.836589 9 H 3.358449 3.819599 3.476621 2.221152 1.094700 10 H 2.133218 3.431013 3.951856 3.450027 2.211032 11 O 3.112407 2.988770 3.951513 4.371156 3.813052 12 S 2.754893 2.299519 2.783896 3.073062 2.783084 13 O 2.755421 2.745786 2.760203 2.264435 1.559057 14 C 4.161544 3.785222 2.504812 1.336771 2.473441 15 H 4.797617 4.653265 3.501016 2.134844 2.743699 16 H 4.869584 4.249574 2.802324 2.132782 3.480827 17 C 3.637296 2.429602 1.335426 2.497791 3.762862 18 H 4.537896 3.441461 2.132885 2.795378 4.243806 19 H 4.011409 2.683299 2.130848 3.493436 4.620895 6 7 8 9 10 6 C 0.000000 7 H 2.132454 0.000000 8 H 3.413793 2.473364 0.000000 9 H 2.210995 4.300461 4.916618 0.000000 10 H 1.086531 2.507859 4.331727 2.555649 0.000000 11 O 3.603776 3.425155 3.220577 4.463114 4.205234 12 S 3.044566 3.486239 2.857906 3.481491 3.890803 13 O 2.338564 3.701700 3.684026 2.009180 3.102227 14 C 3.654917 5.210976 4.703848 2.709556 4.453364 15 H 4.019060 5.839867 5.642177 2.534878 4.621401 16 H 4.564412 5.883197 5.005104 3.788976 5.417029 17 C 4.165640 4.409401 2.657802 4.675355 5.217080 18 H 4.862933 5.363289 3.736749 5.003229 5.880937 19 H 4.807805 4.583690 2.444663 5.599645 5.848137 11 12 13 14 15 11 O 0.000000 12 S 1.452789 0.000000 13 O 2.635163 1.515015 0.000000 14 C 5.570484 4.193040 3.252124 0.000000 15 H 6.141940 4.800131 3.607370 1.081798 0.000000 16 H 6.237817 4.828551 4.115811 1.082191 1.805072 17 C 4.920563 3.791364 3.973611 3.010950 4.092479 18 H 5.842518 4.601846 4.574707 2.798880 3.834812 19 H 5.082213 4.166258 4.673598 4.090512 5.171943 16 17 18 19 16 H 0.000000 17 C 2.798255 0.000000 18 H 2.213823 1.080031 0.000000 19 H 3.830988 1.080223 1.800058 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 0.583392 -0.044199 1.734024 2 6 0 0.173979 1.066827 0.910671 3 6 0 -1.107683 0.922027 0.177249 4 6 0 -1.506762 -0.464663 -0.174877 5 6 0 -0.474735 -1.487983 0.180001 6 6 0 0.218020 -1.302345 1.438222 7 1 0 1.195178 0.195290 2.599951 8 1 0 0.513110 2.087295 1.160288 9 1 0 -0.604328 -2.493388 -0.233202 10 1 0 0.540895 -2.156836 2.026564 11 8 0 2.764503 0.427120 -0.435698 12 16 0 1.388316 0.287290 -0.879718 13 8 0 0.587460 -0.998428 -0.850889 14 6 0 -2.657797 -0.806680 -0.762325 15 1 0 -2.920052 -1.824612 -1.017911 16 1 0 -3.422926 -0.091074 -1.033658 17 6 0 -1.877583 1.999080 0.002395 18 1 0 -2.872669 1.962347 -0.415842 19 1 0 -1.562950 3.002405 0.249833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6055310 0.9495714 0.8681516 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1836454566 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998328 0.055125 0.002411 -0.017216 Ang= 6.63 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) = 0.421582643509E-02 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 1.0001 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 0.001859554 0.033452743 0.018105695 2 6 0.021418483 -0.011831599 -0.034408439 3 6 0.003433686 0.000250258 0.017275034 4 6 -0.014726678 0.005578713 0.005758999 5 6 0.016652398 0.005612320 -0.017709045 6 6 -0.003948788 -0.023684863 0.002661777 7 1 0.003634316 -0.001383250 0.002127402 8 1 -0.003587884 -0.009568901 -0.003522713 9 1 -0.005941404 -0.006619223 0.003942297 10 1 -0.002047996 -0.000324512 -0.001607770 11 8 -0.013002512 0.000513140 -0.004464615 12 16 0.009382848 0.028191307 0.040555557 13 8 -0.005858310 -0.028132517 -0.021970077 14 6 -0.000582388 0.000744360 -0.000452933 15 1 0.000022692 0.000434362 0.000681087 16 1 0.000280421 -0.000202700 -0.000276380 17 6 -0.006655158 0.006918270 -0.006985393 18 1 0.000816309 0.000748899 -0.001461814 19 1 -0.001149590 -0.000696807 0.001751333 ------------------------------------------------------------------- Cartesian Forces: Max 0.040555557 RMS 0.012872491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026649884 RMS 0.006158180 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.76D-05 DEPred=-4.94D-03 R= 5.57D-03 Trust test= 5.57D-03 RLast= 7.21D-01 DXMaxT set to 2.88D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00385 0.01164 0.01493 0.01766 0.02039 Eigenvalues --- 0.02086 0.02414 0.02778 0.02883 0.02887 Eigenvalues --- 0.02914 0.03313 0.04245 0.05203 0.05829 Eigenvalues --- 0.07554 0.08672 0.10396 0.11163 0.12912 Eigenvalues --- 0.14020 0.15520 0.15768 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16926 0.17348 0.21497 Eigenvalues --- 0.24269 0.25000 0.30334 0.30678 0.33213 Eigenvalues --- 0.34448 0.34576 0.34851 0.35336 0.35852 Eigenvalues --- 0.35891 0.36065 0.36080 0.36878 0.41421 Eigenvalues --- 0.49498 0.54411 0.57280 0.62843 0.97937 Eigenvalues --- 8.06048 RFO step: Lambda=-3.55569554D-03 EMin= 3.84623531D-03 Quartic linear search produced a step of -0.39971. Iteration 1 RMS(Cart)= 0.05569181 RMS(Int)= 0.00202614 Iteration 2 RMS(Cart)= 0.00266365 RMS(Int)= 0.00072213 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00072212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72534 -0.00404 -0.02369 0.00396 -0.01965 2.70569 R2 2.53810 0.02493 0.03464 0.02243 0.05673 2.59482 R3 2.05404 0.00374 0.00248 0.00218 0.00466 2.05870 R4 2.80389 0.00130 -0.00073 0.01077 0.01078 2.81468 R5 2.08614 -0.01079 -0.00506 -0.00374 -0.00880 2.07734 R6 4.34546 -0.02665 -0.04505 0.00397 -0.04173 4.30373 R7 2.80684 0.00359 0.00194 0.00694 0.00958 2.81642 R8 2.52359 0.00963 0.00261 0.00326 0.00587 2.52946 R9 2.82715 0.01370 -0.00374 0.01037 0.00644 2.83359 R10 2.52613 0.00014 0.00170 0.00004 0.00174 2.52787 R11 2.73684 0.00999 -0.02966 0.01602 -0.01391 2.72292 R12 2.06868 0.00466 -0.00155 0.00623 0.00468 2.07336 R13 2.94619 0.00567 0.19780 -0.03902 0.15917 3.10536 R14 2.05325 -0.00088 -0.00046 0.00018 -0.00028 2.05297 R15 2.74537 -0.01375 -0.01157 -0.00218 -0.01375 2.73162 R16 2.86296 0.02528 -0.01919 0.00013 -0.01924 2.84372 R17 2.04430 -0.00064 -0.00046 -0.00037 -0.00083 2.04347 R18 2.04504 -0.00029 -0.00050 -0.00019 -0.00069 2.04436 R19 2.04096 -0.00013 -0.00038 0.00016 -0.00023 2.04073 R20 2.04133 -0.00038 -0.00047 -0.00002 -0.00049 2.04084 A1 2.11611 -0.00377 -0.00999 -0.01005 -0.01954 2.09657 A2 2.03181 0.00339 0.02209 -0.00214 0.01861 2.05042 A3 2.13526 0.00039 -0.01382 0.01177 -0.00298 2.13228 A4 2.04007 0.00376 0.01326 -0.00817 0.00543 2.04550 A5 2.08958 -0.00410 -0.00195 -0.00421 -0.00684 2.08274 A6 1.60423 0.00329 0.01505 -0.00619 0.00861 1.61284 A7 2.05708 -0.00164 -0.00903 0.00018 -0.00882 2.04826 A8 1.60902 0.00471 0.00369 0.02761 0.03187 1.64089 A9 1.90413 -0.00277 -0.02143 0.00459 -0.01638 1.88775 A10 2.02682 0.00087 -0.00689 0.00242 -0.00502 2.02180 A11 2.07603 0.00613 0.01456 -0.00705 0.00468 2.08070 A12 2.17369 -0.00679 -0.00532 -0.01211 -0.01964 2.15405 A13 1.97905 0.00112 0.00883 -0.01152 -0.00223 1.97682 A14 2.18266 -0.00166 -0.00464 0.00437 -0.00047 2.18220 A15 2.12142 0.00054 -0.00418 0.00699 0.00259 2.12401 A16 2.03574 -0.00587 0.01432 -0.03942 -0.02444 2.01130 A17 2.04543 0.00302 0.00019 -0.00429 -0.00384 2.04160 A18 1.66931 0.00363 -0.02162 0.03666 0.01418 1.68348 A19 2.09702 -0.00065 0.00535 -0.01547 -0.01085 2.08618 A20 1.78065 0.00342 -0.02037 0.04690 0.02702 1.80767 A21 1.69055 0.00047 -0.00594 0.03988 0.03382 1.72436 A22 2.02810 -0.00147 0.00894 -0.00943 -0.00022 2.02788 A23 2.13720 0.00337 -0.01127 0.01381 0.00208 2.13928 A24 2.10804 -0.00181 0.00213 0.00131 0.00282 2.11086 A25 1.80251 -0.00407 0.00096 0.00386 0.00609 1.80860 A26 1.56452 0.01364 0.03977 -0.00106 0.03714 1.60166 A27 2.18536 0.00030 0.01211 -0.00946 0.00432 2.18969 A28 2.26427 -0.01898 -0.05780 0.00006 -0.05803 2.20624 A29 2.15714 -0.00012 -0.00071 -0.00018 -0.00089 2.15624 A30 2.15290 0.00015 0.00082 0.00025 0.00107 2.15397 A31 1.97315 -0.00003 -0.00011 -0.00008 -0.00019 1.97296 A32 2.15850 0.00033 -0.00008 -0.00014 -0.00019 2.15831 A33 2.15459 0.00007 -0.00019 0.00052 0.00036 2.15495 A34 1.96996 -0.00040 0.00031 -0.00069 -0.00036 1.96961 D1 0.49826 0.00561 0.01069 -0.01337 -0.00248 0.49578 D2 -3.11044 0.00075 0.01366 -0.04102 -0.02736 -3.13780 D3 -1.13241 -0.00160 -0.00276 -0.04070 -0.04322 -1.17562 D4 -2.63975 0.00421 -0.03029 0.11586 0.08689 -2.55286 D5 0.03474 -0.00065 -0.02732 0.08822 0.06201 0.09675 D6 2.01278 -0.00300 -0.04374 0.08853 0.04615 2.05893 D7 0.11500 0.00016 -0.03625 0.07985 0.04371 0.15872 D8 3.10716 0.00064 -0.03747 0.12273 0.08484 -3.09118 D9 -3.03039 0.00165 0.00513 -0.05717 -0.04992 -3.08032 D10 -0.03823 0.00213 0.00391 -0.01429 -0.00879 -0.04702 D11 -0.48941 -0.00546 0.00148 -0.01457 -0.01245 -0.50186 D12 2.53416 -0.00418 0.03210 -0.16326 -0.13181 2.40235 D13 3.11038 0.00002 -0.00314 0.01369 0.01149 3.12187 D14 -0.14924 0.00131 0.02749 -0.13500 -0.10787 -0.25711 D15 1.13832 0.00089 0.02166 -0.00799 0.01417 1.15249 D16 -2.12129 0.00217 0.05228 -0.15668 -0.10519 -2.22649 D17 -1.17288 0.00269 -0.01516 0.03853 0.02414 -1.14874 D18 1.03018 0.00626 0.01125 0.02901 0.04127 1.07145 D19 3.06815 -0.00154 -0.02993 0.04551 0.01575 3.08390 D20 -1.01198 0.00202 -0.00352 0.03600 0.03288 -0.97910 D21 0.96430 -0.00108 -0.01676 0.03246 0.01614 0.98044 D22 -3.11583 0.00249 0.00966 0.02294 0.03326 -3.08256 D23 -0.08271 -0.00233 0.01157 -0.03046 -0.01863 -0.10135 D24 3.06944 -0.00092 0.00372 -0.01425 -0.01018 3.05925 D25 -3.09888 -0.00471 -0.02150 0.12709 0.10439 -2.99449 D26 0.05327 -0.00330 -0.02935 0.14330 0.11284 0.16611 D27 -3.01304 -0.00255 -0.03448 0.12179 0.08732 -2.92573 D28 0.14709 -0.00287 -0.04565 0.14368 0.09804 0.24513 D29 -0.00015 -0.00049 -0.00107 -0.03927 -0.04035 -0.04050 D30 -3.12320 -0.00081 -0.01224 -0.01738 -0.02963 3.13035 D31 0.69108 0.00442 -0.03953 0.09095 0.05141 0.74248 D32 -2.92507 -0.00313 0.01125 -0.03769 -0.02632 -2.95139 D33 -1.16744 -0.00003 -0.00699 0.02684 0.01926 -1.14818 D34 -2.46066 0.00305 -0.03198 0.07537 0.04326 -2.41740 D35 0.20638 -0.00450 0.01879 -0.05328 -0.03447 0.17191 D36 1.96401 -0.00140 0.00055 0.01125 0.01111 1.97512 D37 3.12993 -0.00034 0.00075 0.00290 0.00366 3.13359 D38 -0.00872 -0.00048 -0.00007 0.00605 0.00599 -0.00273 D39 -0.00029 0.00118 -0.00764 0.02046 0.01281 0.01252 D40 -3.13894 0.00103 -0.00846 0.02362 0.01514 -3.12380 D41 -0.72779 -0.00225 0.05402 -0.11983 -0.06564 -0.79343 D42 2.56056 -0.00319 0.05647 -0.16311 -0.10599 2.45456 D43 2.90312 0.00454 0.00264 0.00991 0.01234 2.91546 D44 -0.09172 0.00360 0.00509 -0.03337 -0.02801 -0.11973 D45 1.06415 0.00196 0.02135 -0.06376 -0.04268 1.02147 D46 -1.93069 0.00102 0.02380 -0.10704 -0.08303 -2.01372 D47 1.19171 -0.00387 -0.00045 0.03113 0.02954 1.22126 D48 -0.88169 0.00042 -0.00599 0.05076 0.04426 -0.83743 D49 -3.02634 0.00000 -0.00468 0.04077 0.03523 -2.99111 D50 -0.11251 -0.00128 0.00106 -0.04056 -0.03847 -0.15097 D51 1.73860 0.00372 0.03701 -0.03842 -0.00217 1.73643 Item Value Threshold Converged? Maximum Force 0.026650 0.000450 NO RMS Force 0.006158 0.000300 NO Maximum Displacement 0.229066 0.001800 NO RMS Displacement 0.055641 0.001200 NO Predicted change in Energy=-3.353948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635257 -0.707175 -0.066134 2 6 0 -0.945539 0.513572 -0.746957 3 6 0 -2.240643 0.573972 -1.480138 4 6 0 -2.753937 -0.725009 -2.000155 5 6 0 -1.793812 -1.860689 -1.808325 6 6 0 -1.136496 -1.899706 -0.526672 7 1 0 -0.071664 -0.635136 0.863383 8 1 0 -0.534342 1.460432 -0.369089 9 1 0 -2.023796 -2.799818 -2.326918 10 1 0 -0.964510 -2.842800 -0.015573 11 8 0 1.613856 -0.139747 -2.107077 12 16 0 0.250855 -0.095971 -2.586473 13 8 0 -0.630953 -1.292614 -2.820967 14 6 0 -3.935328 -0.897679 -2.603410 15 1 0 -4.281073 -1.851195 -2.978381 16 1 0 -4.641754 -0.095577 -2.770575 17 6 0 -2.987644 1.681532 -1.396626 18 1 0 -4.012767 1.738785 -1.731369 19 1 0 -2.619456 2.620555 -1.010625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431788 0.000000 3 C 2.493594 1.489462 0.000000 4 C 2.868721 2.524854 1.490383 0.000000 5 C 2.389157 2.735541 2.496987 1.499470 0.000000 6 C 1.373122 2.430822 2.871815 2.483381 1.440910 7 H 1.089417 2.162494 3.414455 3.924604 3.406728 8 H 2.191002 1.099278 2.220744 3.516125 3.832429 9 H 3.379103 3.825894 3.485186 2.223671 1.097175 10 H 2.161448 3.435188 3.930369 3.409642 2.205957 11 O 3.089650 2.971070 3.969838 4.408127 3.829242 12 S 2.740598 2.277438 2.807199 3.125417 2.810766 13 O 2.816355 2.768174 2.805899 2.345841 1.643287 14 C 4.167077 3.791686 2.509872 1.337690 2.479040 15 H 4.804366 4.658021 3.505641 2.134798 2.748743 16 H 4.872378 4.257710 2.806930 2.133913 3.486018 17 C 3.606918 2.440572 1.338534 2.492048 3.760593 18 H 4.490356 3.446462 2.135492 2.779780 4.229172 19 H 3.987844 2.703867 2.133645 3.491426 4.625966 6 7 8 9 10 6 C 0.000000 7 H 2.159920 0.000000 8 H 3.417301 2.474765 0.000000 9 H 2.199634 4.321422 4.919482 0.000000 10 H 1.086384 2.538409 4.339105 2.542883 0.000000 11 O 3.627612 3.451090 3.193107 4.511853 4.281222 12 S 3.069362 3.506598 2.820589 3.542908 3.953696 13 O 2.426504 3.784113 3.687859 2.110867 3.222511 14 C 3.626342 5.197642 4.703147 2.710818 4.393878 15 H 3.987680 5.827270 5.640326 2.533691 4.556436 16 H 4.536168 5.863659 5.005910 3.789915 5.353448 17 C 4.124176 4.356321 2.668972 4.677279 5.144897 18 H 4.791956 5.282095 3.746028 4.990952 5.764265 19 H 4.781855 4.539017 2.470861 5.609624 5.794586 11 12 13 14 15 11 O 0.000000 12 S 1.445513 0.000000 13 O 2.622576 1.504834 0.000000 14 C 5.622655 4.262294 3.334996 0.000000 15 H 6.199872 4.875733 3.695966 1.081358 0.000000 16 H 6.290854 4.896072 4.185924 1.081827 1.804292 17 C 4.999561 3.881125 4.053182 3.001127 4.081061 18 H 5.943814 4.719746 4.670467 2.778020 3.809854 19 H 5.171306 4.254585 4.748091 4.080007 5.160386 16 17 18 19 16 H 0.000000 17 C 2.789611 0.000000 18 H 2.200104 1.079910 0.000000 19 H 3.816345 1.079965 1.799529 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 0.552034 0.078946 1.724880 2 6 0 0.173951 1.114504 0.811266 3 6 0 -1.106967 0.936234 0.072372 4 6 0 -1.520491 -0.473179 -0.180207 5 6 0 -0.489914 -1.477387 0.241558 6 6 0 0.142118 -1.213713 1.509325 7 1 0 1.090289 0.374354 2.624793 8 1 0 0.512356 2.144230 0.994458 9 1 0 -0.645196 -2.514869 -0.079863 10 1 0 0.366958 -2.021469 2.200127 11 8 0 2.799010 0.384786 -0.373571 12 16 0 1.446284 0.236096 -0.860946 13 8 0 0.652393 -1.042280 -0.856716 14 6 0 -2.674887 -0.845343 -0.744372 15 1 0 -2.947612 -1.876391 -0.922963 16 1 0 -3.430350 -0.144405 -1.073477 17 6 0 -1.928697 1.982854 -0.072609 18 1 0 -2.948264 1.899950 -0.418752 19 1 0 -1.632830 3.003516 0.119838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6205171 0.9288568 0.8508269 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 348.8733422456 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999622 0.025705 0.009750 0.000541 Ang= 3.15 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) = 0.339439905872E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0001 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 -0.015392038 0.005298002 0.010663528 2 6 0.019979441 -0.008816603 -0.035214259 3 6 -0.001736258 -0.004200960 0.023309296 4 6 -0.002184384 0.006264514 -0.002183051 5 6 0.015225794 0.007457381 -0.017053414 6 6 0.008548876 0.001632205 0.005776878 7 1 0.004626821 -0.002446597 -0.001703344 8 1 -0.002517180 -0.006364303 -0.002867090 9 1 -0.000712365 -0.000986208 0.001172668 10 1 0.000856419 0.001350335 -0.002772640 11 8 -0.007082621 0.000988237 -0.002281640 12 16 0.004929215 0.025968802 0.032745799 13 8 -0.024022150 -0.031579517 -0.002354526 14 6 0.001375926 0.000517846 0.000175388 15 1 0.000074202 0.000286879 0.000403819 16 1 0.000018511 -0.000215116 0.000357569 17 6 -0.002105385 0.004831052 -0.007906072 18 1 0.000940877 0.000881087 -0.002328464 19 1 -0.000823700 -0.000867036 0.002059553 ------------------------------------------------------------------- Cartesian Forces: Max 0.035214259 RMS 0.011087436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026548005 RMS 0.004610939 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.21D-04 DEPred=-3.35D-03 R= 2.45D-01 Trust test= 2.45D-01 RLast= 4.44D-01 DXMaxT set to 2.88D-01 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00559 0.01173 0.01483 0.01787 0.02056 Eigenvalues --- 0.02090 0.02454 0.02812 0.02883 0.02887 Eigenvalues --- 0.02920 0.03653 0.04300 0.05729 0.05975 Eigenvalues --- 0.08047 0.08764 0.10036 0.11888 0.12919 Eigenvalues --- 0.13925 0.15303 0.15895 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16620 0.17572 0.21368 Eigenvalues --- 0.23748 0.24988 0.29785 0.30427 0.33477 Eigenvalues --- 0.34447 0.34543 0.34851 0.35338 0.35852 Eigenvalues --- 0.35892 0.36075 0.36080 0.40305 0.42515 Eigenvalues --- 0.48901 0.54286 0.57343 0.62556 0.97603 Eigenvalues --- 7.57540 RFO step: Lambda=-3.69045468D-03 EMin= 5.58948036D-03 Quartic linear search produced a step of -0.43237. Iteration 1 RMS(Cart)= 0.08549946 RMS(Int)= 0.00516707 Iteration 2 RMS(Cart)= 0.00769954 RMS(Int)= 0.00130293 Iteration 3 RMS(Cart)= 0.00003023 RMS(Int)= 0.00130264 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00130264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70569 -0.00138 0.00850 -0.01001 -0.00072 2.70496 R2 2.59482 -0.00325 -0.02453 0.00000 -0.02434 2.57049 R3 2.05870 0.00078 -0.00201 -0.00204 -0.00405 2.05465 R4 2.81468 -0.00373 -0.00466 -0.01450 -0.01795 2.79673 R5 2.07734 -0.00741 0.00380 -0.00399 -0.00019 2.07715 R6 4.30373 -0.02655 0.01804 -0.01228 0.00568 4.30942 R7 2.81642 -0.00133 -0.00414 -0.00786 -0.01163 2.80478 R8 2.52946 0.00461 -0.00254 0.00063 -0.00191 2.52756 R9 2.83359 0.00476 -0.00278 0.00423 0.00055 2.83414 R10 2.52787 -0.00180 -0.00075 -0.00275 -0.00350 2.52437 R11 2.72292 0.00580 0.00602 -0.00660 -0.00122 2.72171 R12 2.07336 0.00044 -0.00202 0.00189 -0.00014 2.07322 R13 3.10536 -0.01732 -0.06882 0.16680 0.09774 3.20310 R14 2.05297 -0.00234 0.00012 -0.00216 -0.00204 2.05093 R15 2.73162 -0.00746 0.00594 0.00054 0.00648 2.73811 R16 2.84372 0.02324 0.00832 0.00614 0.01389 2.85761 R17 2.04347 -0.00042 0.00036 -0.00039 -0.00003 2.04344 R18 2.04436 -0.00023 0.00030 -0.00051 -0.00022 2.04414 R19 2.04073 -0.00012 0.00010 0.00049 0.00059 2.04133 R20 2.04084 -0.00030 0.00021 0.00025 0.00046 2.04130 A1 2.09657 -0.00073 0.00845 0.00836 0.01462 2.11119 A2 2.05042 0.00248 -0.00804 0.00366 -0.00800 2.04242 A3 2.13228 -0.00143 0.00129 -0.00214 -0.00445 2.12783 A4 2.04550 0.00173 -0.00235 -0.00277 -0.00364 2.04186 A5 2.08274 -0.00124 0.00296 0.00160 0.00430 2.08704 A6 1.61284 0.00150 -0.00372 0.01994 0.01624 1.62908 A7 2.04826 -0.00164 0.00381 0.00097 0.00357 2.05183 A8 1.64089 0.00351 -0.01378 0.00072 -0.01237 1.62852 A9 1.88775 -0.00220 0.00708 -0.02005 -0.01327 1.87449 A10 2.02180 -0.00070 0.00217 0.00605 0.00561 2.02742 A11 2.08070 0.00472 -0.00202 0.01448 0.00486 2.08557 A12 2.15405 -0.00319 0.00849 0.01479 0.01573 2.16978 A13 1.97682 0.00043 0.00097 0.00668 0.00882 1.98563 A14 2.18220 -0.00061 0.00020 -0.00383 -0.00423 2.17797 A15 2.12401 0.00019 -0.00112 -0.00274 -0.00446 2.11955 A16 2.01130 -0.00341 0.01057 0.01804 0.02684 2.03815 A17 2.04160 0.00214 0.00166 0.00598 0.00683 2.04843 A18 1.68348 0.00203 -0.00613 -0.01789 -0.02317 1.66032 A19 2.08618 0.00055 0.00469 0.00743 0.01152 2.09770 A20 1.80767 0.00180 -0.01168 -0.03578 -0.04723 1.76044 A21 1.72436 -0.00239 -0.01462 -0.00273 -0.01752 1.70684 A22 2.02788 0.00068 0.00010 0.00750 0.00696 2.03484 A23 2.13928 0.00085 -0.00090 -0.00715 -0.00806 2.13122 A24 2.11086 -0.00148 -0.00122 -0.00326 -0.00451 2.10635 A25 1.80860 -0.00206 -0.00263 -0.00455 -0.00663 1.80197 A26 1.60166 0.00541 -0.01606 0.02134 0.00474 1.60640 A27 2.18969 0.00005 -0.00187 0.00647 0.00426 2.19395 A28 2.20624 -0.01014 0.02509 -0.03593 -0.01169 2.19456 A29 2.15624 -0.00007 0.00039 -0.00084 -0.00047 2.15577 A30 2.15397 0.00000 -0.00046 0.00050 0.00002 2.15399 A31 1.97296 0.00007 0.00008 0.00039 0.00045 1.97342 A32 2.15831 0.00018 0.00008 -0.00089 -0.00080 2.15750 A33 2.15495 -0.00005 -0.00015 0.00075 0.00060 2.15555 A34 1.96961 -0.00014 0.00015 -0.00009 0.00006 1.96967 D1 0.49578 0.00498 0.00107 0.03086 0.03226 0.52803 D2 -3.13780 0.00208 0.01183 0.03068 0.04238 -3.09542 D3 -1.17562 0.00008 0.01868 0.01992 0.03815 -1.13747 D4 -2.55286 0.00122 -0.03757 -0.08584 -0.12304 -2.67590 D5 0.09675 -0.00169 -0.02681 -0.08603 -0.11292 -0.01617 D6 2.05893 -0.00368 -0.01995 -0.09678 -0.11715 1.94178 D7 0.15872 -0.00190 -0.01890 -0.06761 -0.08644 0.07228 D8 -3.09118 -0.00152 -0.03668 -0.09803 -0.13450 3.05751 D9 -3.08032 0.00226 0.02159 0.05507 0.07643 -3.00388 D10 -0.04702 0.00264 0.00380 0.02465 0.02837 -0.01866 D11 -0.50186 -0.00386 0.00539 -0.00417 0.00122 -0.50064 D12 2.40235 -0.00067 0.05699 0.15244 0.20876 2.61111 D13 3.12187 -0.00110 -0.00497 -0.00420 -0.00895 3.11291 D14 -0.25711 0.00209 0.04664 0.15241 0.19859 -0.05852 D15 1.15249 -0.00014 -0.00613 0.01843 0.01272 1.16521 D16 -2.22649 0.00305 0.04548 0.17504 0.22026 -2.00623 D17 -1.14874 0.00064 -0.01044 -0.02747 -0.03751 -1.18625 D18 1.07145 0.00200 -0.01784 -0.01467 -0.03297 1.03848 D19 3.08390 -0.00155 -0.00681 -0.02676 -0.03434 3.04957 D20 -0.97910 -0.00019 -0.01422 -0.01397 -0.02980 -1.00889 D21 0.98044 -0.00065 -0.00698 -0.02260 -0.02966 0.95078 D22 -3.08256 0.00072 -0.01438 -0.00981 -0.02512 -3.10768 D23 -0.10135 0.00003 0.00806 0.01877 0.02652 -0.07483 D24 3.05925 -0.00001 0.00440 0.01197 0.01605 3.07530 D25 -2.99449 -0.00451 -0.04514 -0.14502 -0.19048 3.09822 D26 0.16611 -0.00456 -0.04879 -0.15182 -0.20095 -0.03484 D27 -2.92573 -0.00421 -0.03775 -0.13877 -0.17694 -3.10267 D28 0.24513 -0.00397 -0.04239 -0.12845 -0.17126 0.07387 D29 -0.04050 -0.00030 0.01745 0.02912 0.04699 0.00649 D30 3.13035 -0.00005 0.01281 0.03944 0.05268 -3.10015 D31 0.74248 -0.00027 -0.02223 -0.05308 -0.07581 0.66668 D32 -2.95139 -0.00136 0.01138 0.00383 0.01510 -2.93629 D33 -1.14818 -0.00247 -0.00833 -0.00772 -0.01617 -1.16435 D34 -2.41740 -0.00024 -0.01870 -0.04655 -0.06573 -2.48313 D35 0.17191 -0.00133 0.01491 0.01035 0.02518 0.19709 D36 1.97512 -0.00244 -0.00480 -0.00119 -0.00609 1.96903 D37 3.13359 0.00025 -0.00158 0.00127 -0.00032 3.13326 D38 -0.00273 -0.00027 -0.00259 -0.00912 -0.01172 -0.01445 D39 0.01252 0.00020 -0.00554 -0.00617 -0.01169 0.00083 D40 -3.12380 -0.00032 -0.00655 -0.01656 -0.02309 3.13629 D41 -0.79343 0.00114 0.02838 0.08126 0.10992 -0.68351 D42 2.45456 0.00061 0.04583 0.11141 0.15751 2.61207 D43 2.91546 0.00177 -0.00534 0.02316 0.01768 2.93314 D44 -0.11973 0.00124 0.01211 0.05332 0.06527 -0.05446 D45 1.02147 0.00324 0.01845 0.04749 0.06598 1.08746 D46 -2.01372 0.00271 0.03590 0.07765 0.11357 -1.90015 D47 1.22126 -0.00190 -0.01277 -0.02862 -0.04092 1.18034 D48 -0.83743 0.00057 -0.01913 -0.03261 -0.05120 -0.88863 D49 -2.99111 0.00028 -0.01523 -0.02727 -0.04243 -3.03354 D50 -0.15097 -0.00072 0.01663 0.02635 0.04257 -0.10840 D51 1.73643 0.00082 0.00094 0.03857 0.03898 1.77541 Item Value Threshold Converged? Maximum Force 0.026548 0.000450 NO RMS Force 0.004611 0.000300 NO Maximum Displacement 0.439875 0.001800 NO RMS Displacement 0.087327 0.001200 NO Predicted change in Energy=-3.022704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667167 -0.751958 -0.030096 2 6 0 -0.995266 0.483585 -0.674070 3 6 0 -2.285573 0.542532 -1.396517 4 6 0 -2.784952 -0.740928 -1.949947 5 6 0 -1.835076 -1.887404 -1.769362 6 6 0 -1.108866 -1.938803 -0.526647 7 1 0 -0.005132 -0.699737 0.830801 8 1 0 -0.590295 1.425823 -0.278619 9 1 0 -2.047934 -2.810615 -2.322542 10 1 0 -0.809155 -2.890325 -0.099257 11 8 0 1.560835 -0.016020 -2.099113 12 16 0 0.185888 -0.029760 -2.556032 13 8 0 -0.648165 -1.265792 -2.807578 14 6 0 -3.959163 -0.899429 -2.566852 15 1 0 -4.299576 -1.843615 -2.969257 16 1 0 -4.669868 -0.096661 -2.710252 17 6 0 -2.938782 1.706430 -1.483890 18 1 0 -3.899898 1.818224 -1.964140 19 1 0 -2.546116 2.640187 -1.108713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431405 0.000000 3 C 2.482348 1.479965 0.000000 4 C 2.858490 2.516003 1.484228 0.000000 5 C 2.382918 2.743453 2.499310 1.499761 0.000000 6 C 1.360243 2.429527 2.880683 2.503987 1.440265 7 H 1.087272 2.155286 3.421197 3.932131 3.394126 8 H 2.193264 1.099180 2.214469 3.507801 3.840478 9 H 3.376374 3.831099 3.486773 2.228369 1.097103 10 H 2.144192 3.427582 3.955655 3.456695 2.201730 11 O 3.128327 2.968839 3.949744 4.408356 3.891403 12 S 2.762178 2.280445 2.789286 3.114321 2.855518 13 O 2.824676 2.780765 2.818197 2.361540 1.695007 14 C 4.158620 3.778894 2.499968 1.335839 2.474638 15 H 4.798414 4.647817 3.496199 2.132837 2.741427 16 H 4.861509 4.240922 2.796306 2.132147 3.482539 17 C 3.649305 2.434833 1.337525 2.496083 3.770318 18 H 4.560364 3.447090 2.134392 2.791516 4.246541 19 H 4.024986 2.691650 2.133277 3.492371 4.630455 6 7 8 9 10 6 C 0.000000 7 H 2.143870 0.000000 8 H 3.413377 2.468043 0.000000 9 H 2.206161 4.309573 4.924403 0.000000 10 H 1.085304 2.511998 4.325415 2.546356 0.000000 11 O 3.646511 3.391772 3.165513 4.569780 4.228227 12 S 3.072334 3.457744 2.812080 3.574581 3.899832 13 O 2.422361 3.737875 3.693749 2.140348 3.162282 14 C 3.656081 5.217115 4.689572 2.713874 4.469368 15 H 4.019456 5.847319 5.629167 2.534407 4.638485 16 H 4.565342 5.887489 4.987356 3.793468 5.433872 17 C 4.189585 4.444518 2.654584 4.679812 5.251922 18 H 4.896069 5.414890 3.734761 4.998437 5.933037 19 H 4.834422 4.623139 2.447238 5.606497 5.884098 11 12 13 14 15 11 O 0.000000 12 S 1.448945 0.000000 13 O 2.635059 1.512182 0.000000 14 C 5.609774 4.235315 3.339892 0.000000 15 H 6.200134 4.855946 3.700381 1.081340 0.000000 16 H 6.261122 4.858665 4.189323 1.081712 1.804452 17 C 4.857148 3.731945 3.979093 3.000747 4.081775 18 H 5.762141 4.523166 4.560297 2.784315 3.818254 19 H 4.990328 4.084997 4.663157 4.080656 5.161465 16 17 18 19 16 H 0.000000 17 C 2.784198 0.000000 18 H 2.194612 1.080223 0.000000 19 H 3.816489 1.080207 1.800029 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 0.567046 -0.206542 1.734368 2 6 0 0.198978 0.961339 0.993086 3 6 0 -1.090186 0.917727 0.267517 4 6 0 -1.543493 -0.422407 -0.181355 5 6 0 -0.555528 -1.517352 0.091231 6 6 0 0.167888 -1.443883 1.334466 7 1 0 1.224044 -0.062687 2.588663 8 1 0 0.570140 1.945634 1.311834 9 1 0 -0.734818 -2.488739 -0.386157 10 1 0 0.498579 -2.347179 1.837043 11 8 0 2.775400 0.437225 -0.385812 12 16 0 1.403254 0.339595 -0.840921 13 8 0 0.612845 -0.940584 -0.992879 14 6 0 -2.709535 -0.670177 -0.784199 15 1 0 -3.016086 -1.654749 -1.109685 16 1 0 -3.446827 0.093581 -0.991989 17 6 0 -1.782565 2.047709 0.086610 18 1 0 -2.745346 2.087494 -0.401604 19 1 0 -1.423344 3.021505 0.385823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5898988 0.9428486 0.8592043 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 348.8662909259 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997833 -0.064214 -0.008040 0.011867 Ang= -7.54 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) = 0.206869337939E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 1.0001 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 0.002251303 0.020584008 0.009556744 2 6 0.015044776 -0.011352484 -0.023644852 3 6 0.003882397 0.003688509 0.008018220 4 6 -0.001585302 -0.000151678 0.003833107 5 6 0.020234638 0.010804114 -0.016168225 6 6 -0.002834483 -0.011417516 -0.004996152 7 1 0.002280353 -0.001688325 0.002522313 8 1 -0.002267695 -0.006297870 -0.002335327 9 1 -0.000549059 0.000122556 0.002047746 10 1 -0.001646743 -0.000280524 -0.000993820 11 8 -0.010778272 -0.000074190 -0.003364414 12 16 0.002572396 0.015804662 0.031376881 13 8 -0.018930708 -0.023553964 -0.000535573 14 6 -0.001898692 -0.000651203 -0.000632821 15 1 -0.000040701 0.000178875 -0.000004983 16 1 -0.000049430 0.000049565 -0.000112046 17 6 -0.004796184 0.004677765 -0.006436752 18 1 0.000337327 0.000339689 0.000161321 19 1 -0.001225919 -0.000781990 0.001708634 ------------------------------------------------------------------- Cartesian Forces: Max 0.031376881 RMS 0.009315562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024272871 RMS 0.004321181 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.33D-03 DEPred=-3.02D-03 R= 4.39D-01 Trust test= 4.39D-01 RLast= 6.75D-01 DXMaxT set to 2.88D-01 ITU= 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00867 0.01025 0.01426 0.01637 0.02059 Eigenvalues --- 0.02157 0.02346 0.02756 0.02883 0.02887 Eigenvalues --- 0.03030 0.03120 0.04304 0.05518 0.05958 Eigenvalues --- 0.08105 0.08806 0.10349 0.11996 0.12709 Eigenvalues --- 0.13891 0.15420 0.15734 0.15997 0.16000 Eigenvalues --- 0.16001 0.16001 0.16629 0.17601 0.21694 Eigenvalues --- 0.24393 0.25034 0.29871 0.30791 0.33514 Eigenvalues --- 0.34432 0.34550 0.34892 0.35345 0.35853 Eigenvalues --- 0.35895 0.36064 0.36081 0.39004 0.42370 Eigenvalues --- 0.47626 0.54098 0.57350 0.61239 0.94670 Eigenvalues --- 5.43330 RFO step: Lambda=-8.23263836D-04 EMin= 8.67293166D-03 Quartic linear search produced a step of -0.31495. Iteration 1 RMS(Cart)= 0.03598872 RMS(Int)= 0.00094612 Iteration 2 RMS(Cart)= 0.00124666 RMS(Int)= 0.00034583 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00034583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70496 -0.00409 0.00023 0.01614 0.01627 2.72124 R2 2.57049 0.01295 0.00766 -0.01461 -0.00679 2.56369 R3 2.05465 0.00330 0.00128 -0.00131 -0.00004 2.05461 R4 2.79673 0.00097 0.00565 -0.00076 0.00454 2.80127 R5 2.07715 -0.00707 0.00006 0.00074 0.00080 2.07795 R6 4.30942 -0.02427 -0.00179 0.01546 0.01383 4.32324 R7 2.80478 0.00195 0.00366 -0.00260 0.00089 2.80567 R8 2.52756 0.00676 0.00060 0.00047 0.00107 2.52863 R9 2.83414 0.00240 -0.00017 0.00354 0.00358 2.83772 R10 2.52437 0.00214 0.00110 -0.00196 -0.00085 2.52352 R11 2.72171 -0.00001 0.00038 0.02209 0.02268 2.74439 R12 2.07322 -0.00103 0.00004 0.00188 0.00192 2.07515 R13 3.20310 -0.01812 -0.03078 -0.07194 -0.10286 3.10024 R14 2.05093 -0.00060 0.00064 -0.00150 -0.00086 2.05007 R15 2.73811 -0.01129 -0.00204 0.00914 0.00710 2.74520 R16 2.85761 0.01459 -0.00437 0.02083 0.01643 2.87405 R17 2.04344 -0.00014 0.00001 0.00027 0.00028 2.04372 R18 2.04414 0.00008 0.00007 0.00022 0.00029 2.04443 R19 2.04133 -0.00034 -0.00019 0.00071 0.00052 2.04185 R20 2.04130 -0.00053 -0.00014 0.00027 0.00013 2.04143 A1 2.11119 -0.00403 -0.00461 0.00528 0.00087 2.11206 A2 2.04242 0.00394 0.00252 -0.01627 -0.01302 2.02940 A3 2.12783 0.00004 0.00140 0.01177 0.01390 2.14173 A4 2.04186 0.00392 0.00115 -0.01142 -0.01074 2.03112 A5 2.08704 -0.00285 -0.00135 -0.00001 -0.00115 2.08589 A6 1.62908 0.00027 -0.00511 -0.00699 -0.01193 1.61715 A7 2.05183 -0.00154 -0.00112 0.00865 0.00774 2.05957 A8 1.62852 0.00083 0.00390 0.00546 0.00917 1.63769 A9 1.87449 0.00049 0.00418 0.00582 0.00981 1.88429 A10 2.02742 -0.00218 -0.00177 0.00726 0.00591 2.03332 A11 2.08557 0.00653 -0.00153 -0.00938 -0.00902 2.07655 A12 2.16978 -0.00434 -0.00495 0.00200 -0.00113 2.16866 A13 1.98563 0.00165 -0.00278 -0.00486 -0.00802 1.97761 A14 2.17797 -0.00074 0.00133 0.00331 0.00483 2.18280 A15 2.11955 -0.00091 0.00140 0.00153 0.00313 2.12268 A16 2.03815 -0.00177 -0.00845 -0.01473 -0.02370 2.01445 A17 2.04843 0.00101 -0.00215 0.00059 -0.00236 2.04607 A18 1.66032 0.00199 0.00730 0.01988 0.02738 1.68770 A19 2.09770 -0.00055 -0.00363 -0.00744 -0.01156 2.08614 A20 1.76044 0.00243 0.01487 0.00984 0.02484 1.78529 A21 1.70684 -0.00153 0.00552 0.01688 0.02245 1.72929 A22 2.03484 0.00034 -0.00219 -0.00450 -0.00667 2.02817 A23 2.13122 0.00170 0.00254 0.01064 0.01321 2.14443 A24 2.10635 -0.00196 0.00142 -0.00519 -0.00371 2.10264 A25 1.80197 -0.00243 0.00209 -0.00067 0.00122 1.80319 A26 1.60640 0.00739 -0.00149 -0.01283 -0.01405 1.59235 A27 2.19395 -0.00030 -0.00134 -0.01067 -0.01215 2.18179 A28 2.19456 -0.00891 0.00368 0.01666 0.02025 2.21481 A29 2.15577 0.00012 0.00015 0.00008 0.00023 2.15600 A30 2.15399 -0.00001 -0.00001 0.00000 0.00000 2.15398 A31 1.97342 -0.00011 -0.00014 -0.00008 -0.00022 1.97320 A32 2.15750 0.00044 0.00025 -0.00054 -0.00031 2.15720 A33 2.15555 -0.00007 -0.00019 0.00154 0.00134 2.15689 A34 1.96967 -0.00032 -0.00002 -0.00072 -0.00076 1.96891 D1 0.52803 0.00247 -0.01016 0.00116 -0.00904 0.51899 D2 -3.09542 0.00105 -0.01335 -0.00261 -0.01591 -3.11133 D3 -1.13747 0.00097 -0.01202 -0.00016 -0.01218 -1.14965 D4 -2.67590 0.00153 0.03875 0.01550 0.05383 -2.62207 D5 -0.01617 0.00012 0.03556 0.01174 0.04697 0.03080 D6 1.94178 0.00003 0.03690 0.01418 0.05070 1.99248 D7 0.07228 0.00016 0.02722 0.01241 0.03965 0.11193 D8 3.05751 0.00055 0.04236 0.01863 0.06124 3.11874 D9 -3.00388 0.00101 -0.02407 -0.00163 -0.02635 -3.03023 D10 -0.01866 0.00140 -0.00893 0.00460 -0.00476 -0.02342 D11 -0.50064 -0.00219 -0.00039 0.00298 0.00247 -0.49816 D12 2.61111 -0.00174 -0.06575 -0.00117 -0.06677 2.54434 D13 3.11291 -0.00039 0.00282 0.00896 0.01164 3.12455 D14 -0.05852 0.00005 -0.06255 0.00482 -0.05761 -0.11613 D15 1.16521 -0.00104 -0.00401 -0.00330 -0.00742 1.15779 D16 -2.00623 -0.00059 -0.06937 -0.00745 -0.07666 -2.08289 D17 -1.18625 0.00235 0.01181 0.01692 0.02846 -1.15779 D18 1.03848 0.00388 0.01038 0.00139 0.01151 1.04999 D19 3.04957 -0.00170 0.01081 0.02855 0.03959 3.08915 D20 -1.00889 -0.00017 0.00938 0.01302 0.02264 -0.98626 D21 0.95078 -0.00050 0.00934 0.01561 0.02491 0.97568 D22 -3.10768 0.00103 0.00791 0.00008 0.00796 -3.09973 D23 -0.07483 -0.00174 -0.00835 -0.02018 -0.02872 -0.10354 D24 3.07530 -0.00106 -0.00505 -0.01776 -0.02303 3.05227 D25 3.09822 -0.00242 0.05999 -0.01560 0.04473 -3.14024 D26 -0.03484 -0.00174 0.06329 -0.01319 0.05042 0.01558 D27 -3.10267 -0.00033 0.05573 0.01653 0.07222 -3.03045 D28 0.07387 -0.00213 0.05394 0.00595 0.05985 0.13372 D29 0.00649 0.00021 -0.01480 0.01210 -0.00267 0.00383 D30 -3.10015 -0.00159 -0.01659 0.00152 -0.01503 -3.11519 D31 0.66668 0.00229 0.02388 0.03460 0.05836 0.72503 D32 -2.93629 -0.00072 -0.00476 -0.01442 -0.01923 -2.95552 D33 -1.16435 -0.00117 0.00509 0.01585 0.02113 -1.14322 D34 -2.48313 0.00163 0.02070 0.03229 0.05290 -2.43023 D35 0.19709 -0.00137 -0.00793 -0.01673 -0.02469 0.17241 D36 1.96903 -0.00183 0.00192 0.01354 0.01567 1.98470 D37 3.13326 -0.00038 0.00010 -0.00078 -0.00067 3.13259 D38 -0.01445 -0.00029 0.00369 -0.00266 0.00104 -0.01342 D39 0.00083 0.00034 0.00368 0.00184 0.00551 0.00634 D40 3.13629 0.00044 0.00727 -0.00004 0.00722 -3.13967 D41 -0.68351 -0.00102 -0.03462 -0.03146 -0.06593 -0.74944 D42 2.61207 -0.00175 -0.04961 -0.03910 -0.08859 2.52348 D43 2.93314 0.00165 -0.00557 0.01688 0.01111 2.94425 D44 -0.05446 0.00092 -0.02056 0.00924 -0.01155 -0.06602 D45 1.08746 0.00210 -0.02078 -0.00736 -0.02817 1.05928 D46 -1.90015 0.00137 -0.03577 -0.01501 -0.05083 -1.95098 D47 1.18034 -0.00091 0.01289 0.00242 0.01532 1.19566 D48 -0.88863 -0.00011 0.01612 0.01038 0.02657 -0.86206 D49 -3.03354 0.00026 0.01336 0.01007 0.02356 -3.00997 D50 -0.10840 -0.00103 -0.01341 -0.00924 -0.02278 -0.13118 D51 1.77541 0.00149 -0.01228 -0.02280 -0.03494 1.74047 Item Value Threshold Converged? Maximum Force 0.024273 0.000450 NO RMS Force 0.004321 0.000300 NO Maximum Displacement 0.161624 0.001800 NO RMS Displacement 0.036204 0.001200 NO Predicted change in Energy=-7.571561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660549 -0.739006 -0.047488 2 6 0 -0.978464 0.502886 -0.703448 3 6 0 -2.269448 0.552052 -1.430334 4 6 0 -2.773856 -0.734761 -1.972565 5 6 0 -1.803589 -1.869244 -1.809776 6 6 0 -1.114644 -1.921859 -0.532410 7 1 0 -0.044586 -0.667705 0.845610 8 1 0 -0.573730 1.444722 -0.305624 9 1 0 -2.028269 -2.802924 -2.342347 10 1 0 -0.876614 -2.876149 -0.074620 11 8 0 1.595268 -0.083882 -2.084245 12 16 0 0.225907 -0.050758 -2.568072 13 8 0 -0.644780 -1.274585 -2.807290 14 6 0 -3.957126 -0.905397 -2.567555 15 1 0 -4.296592 -1.853770 -2.961219 16 1 0 -4.676857 -0.108900 -2.701769 17 6 0 -2.954178 1.701333 -1.458513 18 1 0 -3.945077 1.796805 -1.878612 19 1 0 -2.567077 2.636876 -1.081805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440017 0.000000 3 C 2.483475 1.482370 0.000000 4 C 2.858672 2.523066 1.484699 0.000000 5 C 2.385296 2.744411 2.494729 1.501655 0.000000 6 C 1.356648 2.434582 2.874035 2.497245 1.452267 7 H 1.087253 2.154529 3.408481 3.923713 3.404242 8 H 2.200645 1.099603 2.222001 3.517014 3.841535 9 H 3.375913 3.836204 3.485082 2.229335 1.098122 10 H 2.148209 3.438557 3.940877 3.433258 2.209956 11 O 3.109064 2.979093 3.970899 4.418751 3.849036 12 S 2.759135 2.287761 2.807957 3.133857 2.828561 13 O 2.811334 2.774329 2.805737 2.349710 1.640576 14 C 4.152812 3.785576 2.503136 1.335387 2.478094 15 H 4.790964 4.654174 3.498701 2.132685 2.746111 16 H 4.855201 4.248021 2.801611 2.131867 3.485704 17 C 3.634141 2.431017 1.338094 2.496261 3.767792 18 H 4.535580 3.443259 2.134970 2.790953 4.246248 19 H 4.012635 2.687147 2.134606 3.493443 4.627955 6 7 8 9 10 6 C 0.000000 7 H 2.148689 0.000000 8 H 3.417293 2.463267 0.000000 9 H 2.210624 4.319401 4.930154 0.000000 10 H 1.084850 2.533046 4.337629 2.544456 0.000000 11 O 3.623531 3.407936 3.194476 4.537602 4.236219 12 S 3.072786 3.479514 2.827463 3.564643 3.926282 13 O 2.411393 3.751295 3.695675 2.113300 3.175883 14 C 3.640703 5.197515 4.699655 2.715109 4.425849 15 H 4.003567 5.829087 5.638434 2.535583 4.590639 16 H 4.547780 5.861237 4.999090 3.794992 5.385297 17 C 4.167622 4.403073 2.657354 4.682606 5.213902 18 H 4.863341 5.358081 3.736875 5.004669 5.874211 19 H 4.815959 4.582374 2.448902 5.609875 5.853677 11 12 13 14 15 11 O 0.000000 12 S 1.452699 0.000000 13 O 2.637874 1.520879 0.000000 14 C 5.633609 4.269446 3.341468 0.000000 15 H 6.214145 4.884508 3.700660 1.081490 0.000000 16 H 6.302501 4.904931 4.198524 1.081866 1.804574 17 C 4.927067 3.796562 4.001076 3.005149 4.086436 18 H 5.854459 4.613670 4.603026 2.788671 3.823912 19 H 5.072724 4.151280 4.687436 4.085020 5.166171 16 17 18 19 16 H 0.000000 17 C 2.791102 0.000000 18 H 2.201091 1.080500 0.000000 19 H 3.822923 1.080276 1.799862 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 0.554276 -0.093103 1.733014 2 6 0 0.182123 1.035266 0.919420 3 6 0 -1.102943 0.925007 0.188758 4 6 0 -1.538819 -0.444997 -0.181962 5 6 0 -0.515811 -1.498947 0.130467 6 6 0 0.163040 -1.350189 1.405658 7 1 0 1.157731 0.124602 2.610832 8 1 0 0.536644 2.039880 1.191803 9 1 0 -0.689654 -2.504122 -0.276070 10 1 0 0.443182 -2.223593 1.984956 11 8 0 2.794118 0.401931 -0.365635 12 16 0 1.429307 0.303603 -0.853446 13 8 0 0.621726 -0.982692 -0.933009 14 6 0 -2.706782 -0.750349 -0.752821 15 1 0 -2.995835 -1.757653 -1.020044 16 1 0 -3.463309 -0.014905 -0.992031 17 6 0 -1.842736 2.025353 0.008642 18 1 0 -2.833189 2.015873 -0.423090 19 1 0 -1.505323 3.020105 0.260864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6072751 0.9347602 0.8525449 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 348.8205043105 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 0.026460 0.003766 -0.004970 Ang= 3.12 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) = 0.105406103893E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0000 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 -0.002311045 0.021216841 0.011391708 2 6 0.019790073 -0.015118864 -0.030800964 3 6 0.001958928 0.004092290 0.013725139 4 6 -0.001091371 0.001717245 0.002104044 5 6 0.020865213 0.010803574 -0.013838076 6 6 -0.001387238 -0.009662112 -0.004782012 7 1 0.003160926 -0.002719458 0.001627998 8 1 -0.002841390 -0.007111721 -0.002904780 9 1 -0.000295001 0.000030607 0.001592755 10 1 -0.000678341 0.000276294 -0.001463391 11 8 -0.012935840 0.000549017 -0.004343429 12 16 0.002871277 0.019143385 0.037074883 13 8 -0.020240192 -0.027057130 -0.002840068 14 6 -0.001677368 -0.000338469 -0.000579635 15 1 0.000001234 0.000264569 0.000124187 16 1 -0.000008707 -0.000043041 -0.000027049 17 6 -0.005099490 0.004362734 -0.006766096 18 1 0.000952409 0.000566411 -0.001012341 19 1 -0.001034078 -0.000972171 0.001717125 ------------------------------------------------------------------- Cartesian Forces: Max 0.037074883 RMS 0.010689260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029050964 RMS 0.004833652 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.01D-03 DEPred=-7.57D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 4.8451D-01 9.0154D-01 Trust test= 1.34D+00 RLast= 3.01D-01 DXMaxT set to 4.85D-01 ITU= 1 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00898 0.00984 0.01445 0.01689 0.02069 Eigenvalues --- 0.02123 0.02368 0.02777 0.02883 0.02885 Eigenvalues --- 0.03079 0.03139 0.04308 0.05619 0.05959 Eigenvalues --- 0.07953 0.08807 0.10010 0.11863 0.12707 Eigenvalues --- 0.13787 0.15291 0.15829 0.15997 0.16000 Eigenvalues --- 0.16000 0.16003 0.16600 0.17643 0.21516 Eigenvalues --- 0.24259 0.24999 0.29882 0.30489 0.33560 Eigenvalues --- 0.34454 0.34520 0.34833 0.35333 0.35851 Eigenvalues --- 0.35890 0.36060 0.36080 0.38794 0.43398 Eigenvalues --- 0.47715 0.54605 0.57324 0.61062 0.90145 Eigenvalues --- 3.01597 RFO step: Lambda=-1.21960147D-03 EMin= 8.98203345D-03 Quartic linear search produced a step of 0.36204. Iteration 1 RMS(Cart)= 0.01869969 RMS(Int)= 0.00027806 Iteration 2 RMS(Cart)= 0.00031550 RMS(Int)= 0.00017678 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72124 -0.00516 0.00589 0.00867 0.01468 2.73591 R2 2.56369 0.01041 -0.00246 -0.00567 -0.00804 2.55566 R3 2.05461 0.00295 -0.00001 0.00000 -0.00001 2.05460 R4 2.80127 -0.00022 0.00165 0.00125 0.00294 2.80422 R5 2.07795 -0.00819 0.00029 0.00107 0.00136 2.07931 R6 4.32324 -0.02905 0.00501 -0.01443 -0.00933 4.31391 R7 2.80567 0.00123 0.00032 -0.00103 -0.00075 2.80493 R8 2.52863 0.00618 0.00039 -0.00102 -0.00063 2.52800 R9 2.83772 0.00366 0.00130 -0.00329 -0.00207 2.83565 R10 2.52352 0.00172 -0.00031 0.00120 0.00089 2.52441 R11 2.74439 -0.00024 0.00821 0.00527 0.01344 2.75782 R12 2.07515 -0.00074 0.00070 -0.00293 -0.00224 2.07291 R13 3.10024 -0.01841 -0.03724 -0.03870 -0.07607 3.02417 R14 2.05007 -0.00101 -0.00031 -0.00092 -0.00123 2.04884 R15 2.74520 -0.01365 0.00257 0.00513 0.00770 2.75290 R16 2.87405 0.01655 0.00595 0.01375 0.01960 2.89365 R17 2.04372 -0.00028 0.00010 0.00049 0.00059 2.04431 R18 2.04443 -0.00002 0.00011 0.00039 0.00049 2.04492 R19 2.04185 -0.00043 0.00019 0.00011 0.00030 2.04215 R20 2.04143 -0.00061 0.00005 -0.00045 -0.00041 2.04102 A1 2.11206 -0.00391 0.00031 -0.00049 -0.00049 2.11157 A2 2.02940 0.00479 -0.00471 -0.00337 -0.00845 2.02095 A3 2.14173 -0.00088 0.00503 0.00386 0.00851 2.15024 A4 2.03112 0.00437 -0.00389 0.00100 -0.00289 2.02823 A5 2.08589 -0.00290 -0.00042 -0.00231 -0.00268 2.08320 A6 1.61715 0.00085 -0.00432 -0.00575 -0.01000 1.60715 A7 2.05957 -0.00223 0.00280 0.00410 0.00682 2.06639 A8 1.63769 0.00168 0.00332 -0.00295 0.00039 1.63807 A9 1.88429 -0.00021 0.00355 0.00275 0.00615 1.89044 A10 2.03332 -0.00267 0.00214 -0.00050 0.00126 2.03458 A11 2.07655 0.00735 -0.00326 -0.00152 -0.00520 2.07135 A12 2.16866 -0.00452 -0.00041 0.00174 0.00092 2.16958 A13 1.97761 0.00150 -0.00290 -0.00001 -0.00301 1.97460 A14 2.18280 -0.00097 0.00175 0.00174 0.00353 2.18633 A15 2.12268 -0.00053 0.00113 -0.00163 -0.00046 2.12222 A16 2.01445 -0.00225 -0.00858 -0.00208 -0.01135 2.00310 A17 2.04607 0.00130 -0.00086 0.00051 -0.00107 2.04500 A18 1.68770 0.00193 0.00991 0.00690 0.01702 1.70472 A19 2.08614 -0.00036 -0.00418 -0.00305 -0.00773 2.07841 A20 1.78529 0.00292 0.00899 0.00218 0.01134 1.79663 A21 1.72929 -0.00231 0.00813 -0.00027 0.00790 1.73719 A22 2.02817 0.00062 -0.00242 -0.00027 -0.00281 2.02536 A23 2.14443 0.00120 0.00478 0.00412 0.00891 2.15334 A24 2.10264 -0.00176 -0.00134 -0.00358 -0.00491 2.09772 A25 1.80319 -0.00279 0.00044 -0.00122 -0.00085 1.80234 A26 1.59235 0.00847 -0.00509 0.00147 -0.00358 1.58877 A27 2.18179 -0.00044 -0.00440 -0.01061 -0.01516 2.16664 A28 2.21481 -0.01128 0.00733 -0.00169 0.00540 2.22021 A29 2.15600 0.00007 0.00008 0.00022 0.00030 2.15630 A30 2.15398 0.00001 0.00000 0.00038 0.00038 2.15436 A31 1.97320 -0.00008 -0.00008 -0.00059 -0.00067 1.97253 A32 2.15720 0.00043 -0.00011 -0.00043 -0.00056 2.15663 A33 2.15689 -0.00021 0.00048 0.00054 0.00101 2.15790 A34 1.96891 -0.00021 -0.00028 -0.00001 -0.00031 1.96860 D1 0.51899 0.00371 -0.00327 -0.00412 -0.00730 0.51169 D2 -3.11133 0.00153 -0.00576 0.00301 -0.00273 -3.11406 D3 -1.14965 0.00099 -0.00441 0.00198 -0.00248 -1.15213 D4 -2.62207 0.00175 0.01949 0.00318 0.02251 -2.59956 D5 0.03080 -0.00043 0.01700 0.01031 0.02708 0.05788 D6 1.99248 -0.00097 0.01835 0.00928 0.02733 2.01981 D7 0.11193 -0.00042 0.01436 -0.00058 0.01379 0.12572 D8 3.11874 -0.00011 0.02217 0.00142 0.02375 -3.14069 D9 -3.03023 0.00167 -0.00954 -0.00836 -0.01830 -3.04853 D10 -0.02342 0.00199 -0.00172 -0.00636 -0.00833 -0.03175 D11 -0.49816 -0.00304 0.00090 0.01379 0.01458 -0.48358 D12 2.54434 -0.00169 -0.02417 0.01093 -0.01331 2.53103 D13 3.12455 -0.00066 0.00421 0.00862 0.01277 3.13732 D14 -0.11613 0.00069 -0.02086 0.00575 -0.01512 -0.13125 D15 1.15779 -0.00076 -0.00268 0.00597 0.00327 1.16106 D16 -2.08289 0.00058 -0.02775 0.00310 -0.02463 -2.10751 D17 -1.15779 0.00232 0.01030 0.01519 0.02546 -1.13233 D18 1.04999 0.00393 0.00417 0.00429 0.00834 1.05833 D19 3.08915 -0.00231 0.01433 0.01500 0.02929 3.11844 D20 -0.98626 -0.00070 0.00820 0.00410 0.01217 -0.97409 D21 0.97568 -0.00053 0.00902 0.01103 0.01999 0.99567 D22 -3.09973 0.00108 0.00288 0.00013 0.00287 -3.09686 D23 -0.10354 -0.00128 -0.01040 -0.01812 -0.02867 -0.13222 D24 3.05227 -0.00077 -0.00834 -0.02531 -0.03380 3.01847 D25 -3.14024 -0.00346 0.01619 -0.01487 0.00134 -3.13889 D26 0.01558 -0.00295 0.01825 -0.02206 -0.00379 0.01179 D27 -3.03045 -0.00202 0.02615 0.00647 0.03255 -2.99790 D28 0.13372 -0.00265 0.02167 0.00090 0.02250 0.15622 D29 0.00383 -0.00037 -0.00096 0.00321 0.00231 0.00614 D30 -3.11519 -0.00100 -0.00544 -0.00236 -0.00774 -3.12293 D31 0.72503 0.00171 0.02113 0.01421 0.03514 0.76018 D32 -2.95552 -0.00078 -0.00696 0.00494 -0.00206 -2.95757 D33 -1.14322 -0.00204 0.00765 0.00861 0.01636 -1.12686 D34 -2.43023 0.00121 0.01915 0.02115 0.04010 -2.39013 D35 0.17241 -0.00127 -0.00894 0.01187 0.00290 0.17530 D36 1.98470 -0.00254 0.00567 0.01555 0.02132 2.00602 D37 3.13259 -0.00022 -0.00024 -0.00316 -0.00341 3.12918 D38 -0.01342 -0.00026 0.00038 0.00072 0.00109 -0.01232 D39 0.00634 0.00031 0.00200 -0.01093 -0.00893 -0.00259 D40 -3.13967 0.00028 0.00262 -0.00705 -0.00443 3.13908 D41 -0.74944 -0.00040 -0.02387 -0.00438 -0.02807 -0.77751 D42 2.52348 -0.00095 -0.03207 -0.00696 -0.03883 2.48465 D43 2.94425 0.00162 0.00402 0.00395 0.00775 2.95199 D44 -0.06602 0.00107 -0.00418 0.00137 -0.00302 -0.06903 D45 1.05928 0.00265 -0.01020 0.00409 -0.00620 1.05309 D46 -1.95098 0.00210 -0.01840 0.00151 -0.01696 -1.96794 D47 1.19566 -0.00107 0.00555 0.00412 0.00971 1.20538 D48 -0.86206 -0.00002 0.00962 0.00364 0.01333 -0.84873 D49 -3.00997 0.00024 0.00853 0.00629 0.01486 -2.99511 D50 -0.13118 -0.00104 -0.00825 -0.00685 -0.01526 -0.14644 D51 1.74047 0.00165 -0.01265 -0.00981 -0.02243 1.71804 Item Value Threshold Converged? Maximum Force 0.029051 0.000450 NO RMS Force 0.004834 0.000300 NO Maximum Displacement 0.076590 0.001800 NO RMS Displacement 0.018759 0.001200 NO Predicted change in Energy=-7.281113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657956 -0.737653 -0.056023 2 6 0 -0.974703 0.513214 -0.712590 3 6 0 -2.261900 0.559009 -1.449522 4 6 0 -2.767562 -0.730328 -1.983444 5 6 0 -1.784864 -1.854912 -1.837514 6 6 0 -1.111515 -1.914516 -0.544135 7 1 0 -0.067612 -0.658287 0.853536 8 1 0 -0.570017 1.452764 -0.307389 9 1 0 -2.011983 -2.790052 -2.364016 10 1 0 -0.898854 -2.872831 -0.083812 11 8 0 1.604361 -0.124412 -2.054844 12 16 0 0.240042 -0.053118 -2.560549 13 8 0 -0.650506 -1.274422 -2.805650 14 6 0 -3.961981 -0.914087 -2.552755 15 1 0 -4.298229 -1.865366 -2.943018 16 1 0 -4.693664 -0.125671 -2.671234 17 6 0 -2.953976 1.703765 -1.462323 18 1 0 -3.954428 1.792697 -1.861084 19 1 0 -2.568911 2.639940 -1.085718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447784 0.000000 3 C 2.489138 1.483928 0.000000 4 C 2.857523 2.525036 1.484303 0.000000 5 C 2.385769 2.744054 2.491007 1.500560 0.000000 6 C 1.352396 2.437410 2.874272 2.493272 1.459377 7 H 1.087246 2.155917 3.405992 3.917062 3.409196 8 H 2.206547 1.100325 2.228393 3.521968 3.841596 9 H 3.372323 3.835977 3.480656 2.226701 1.096939 10 H 2.148904 3.444766 3.937079 3.419209 2.212836 11 O 3.080492 2.976538 3.972587 4.414288 3.811654 12 S 2.747297 2.282825 2.805138 3.136455 2.805260 13 O 2.801540 2.771578 2.792337 2.335378 1.600320 14 C 4.145043 3.787773 2.505476 1.335859 2.477208 15 H 4.781010 4.655993 3.500680 2.133550 2.745770 16 H 4.847761 4.251486 2.806215 2.132729 3.485180 17 C 3.634544 2.428381 1.337759 2.496222 3.764542 18 H 4.530744 3.440186 2.134484 2.790928 4.244127 19 H 4.014992 2.683969 2.134686 3.493434 4.624243 6 7 8 9 10 6 C 0.000000 7 H 2.149728 0.000000 8 H 3.418749 2.461035 0.000000 9 H 2.211193 4.321764 4.930565 0.000000 10 H 1.084200 2.544365 4.343834 2.538748 0.000000 11 O 3.586460 3.396938 3.204528 4.503240 4.207714 12 S 3.058993 3.480928 2.828535 3.549796 3.922001 13 O 2.395141 3.756199 3.699369 2.084657 3.166227 14 C 3.627751 5.180190 4.706281 2.712445 4.394896 15 H 3.989010 5.811108 5.644120 2.533220 4.554756 16 H 4.533907 5.840209 5.008362 3.792719 5.351844 17 C 4.162895 4.390169 2.660852 4.679187 5.202793 18 H 4.853858 5.337024 3.739487 5.002761 5.853408 19 H 4.812524 4.571160 2.451686 5.606160 5.846671 11 12 13 14 15 11 O 0.000000 12 S 1.456772 0.000000 13 O 2.640200 1.531252 0.000000 14 C 5.644082 4.289327 3.340609 0.000000 15 H 6.217744 4.901676 3.697833 1.081804 0.000000 16 H 6.328116 4.935481 4.205333 1.082126 1.804654 17 C 4.946892 3.807164 3.997512 3.009695 4.091231 18 H 5.883280 4.635717 4.606010 2.793769 3.830171 19 H 5.098730 4.161480 4.686222 4.089493 5.170869 16 17 18 19 16 H 0.000000 17 C 2.799074 0.000000 18 H 2.209740 1.080659 0.000000 19 H 3.831063 1.080060 1.799631 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 0.560066 -0.058451 1.723595 2 6 0 0.178205 1.062317 0.890445 3 6 0 -1.105317 0.927187 0.158084 4 6 0 -1.535646 -0.452925 -0.178461 5 6 0 -0.492952 -1.487207 0.129322 6 6 0 0.175261 -1.317838 1.415630 7 1 0 1.139892 0.186928 2.609989 8 1 0 0.527847 2.072411 1.151549 9 1 0 -0.664855 -2.500945 -0.252854 10 1 0 0.438099 -2.184447 2.011779 11 8 0 2.796288 0.378345 -0.349555 12 16 0 1.433029 0.298197 -0.856789 13 8 0 0.612989 -0.993574 -0.916740 14 6 0 -2.714764 -0.784855 -0.711400 15 1 0 -2.995509 -1.800517 -0.956172 16 1 0 -3.488350 -0.064512 -0.943066 17 6 0 -1.859721 2.017204 -0.021740 18 1 0 -2.861269 1.990508 -0.426725 19 1 0 -1.529319 3.018656 0.211627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6214505 0.9357365 0.8508516 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 349.0843902392 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008643 -0.000523 -0.001905 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146903031407E-03 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 1.0000 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 -0.004662905 0.023703249 0.012858932 2 6 0.023475273 -0.018056079 -0.034834514 3 6 0.001568716 0.003993709 0.017118800 4 6 -0.004238404 0.003030692 0.001580733 5 6 0.021699286 0.010063975 -0.012748789 6 6 -0.001306471 -0.010191469 -0.003696492 7 1 0.003598171 -0.003162144 0.001231274 8 1 -0.003506777 -0.007700437 -0.003224709 9 1 -0.001033056 -0.001460047 0.001178404 10 1 -0.000242258 0.000282023 -0.001252267 11 8 -0.014895912 0.001082610 -0.005400081 12 16 0.003747577 0.020452321 0.040218236 13 8 -0.017922646 -0.027067891 -0.006114378 14 6 -0.000980921 0.000294109 -0.000556644 15 1 0.000047395 0.000375635 0.000434187 16 1 0.000179064 -0.000131052 -0.000034917 17 6 -0.005833013 0.004612655 -0.006724474 18 1 0.001192909 0.000753239 -0.001718142 19 1 -0.000886029 -0.000875098 0.001684841 ------------------------------------------------------------------- Cartesian Forces: Max 0.040218236 RMS 0.011586595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030946822 RMS 0.005108259 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.20D-03 DEPred=-7.28D-04 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 8.1485D-01 4.8575D-01 Trust test= 1.65D+00 RLast= 1.62D-01 DXMaxT set to 4.86D-01 ITU= 1 1 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00693 0.00968 0.01462 0.01719 0.02072 Eigenvalues --- 0.02128 0.02391 0.02794 0.02852 0.02886 Eigenvalues --- 0.03097 0.03229 0.04333 0.05591 0.05973 Eigenvalues --- 0.07671 0.09413 0.10222 0.11820 0.12530 Eigenvalues --- 0.13902 0.14885 0.15872 0.15993 0.16000 Eigenvalues --- 0.16001 0.16004 0.16589 0.17491 0.21341 Eigenvalues --- 0.23055 0.25000 0.28408 0.30267 0.32873 Eigenvalues --- 0.34462 0.34630 0.34671 0.35257 0.35818 Eigenvalues --- 0.35874 0.36055 0.36081 0.36845 0.41306 Eigenvalues --- 0.46716 0.55067 0.57395 0.59469 0.75657 Eigenvalues --- 1.63343 RFO step: Lambda=-4.73879374D-03 EMin= 6.92667615D-03 Quartic linear search produced a step of 1.33119. Iteration 1 RMS(Cart)= 0.05441425 RMS(Int)= 0.00161702 Iteration 2 RMS(Cart)= 0.00244111 RMS(Int)= 0.00051800 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00051800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73591 -0.00647 0.01954 0.03033 0.05005 2.78596 R2 2.55566 0.01061 -0.01070 -0.01663 -0.02702 2.52864 R3 2.05460 0.00275 -0.00002 -0.00095 -0.00097 2.05362 R4 2.80422 -0.00065 0.00392 -0.00084 0.00306 2.80727 R5 2.07931 -0.00905 0.00181 -0.00065 0.00117 2.08048 R6 4.31391 -0.03095 -0.01242 -0.06817 -0.08057 4.23334 R7 2.80493 0.00121 -0.00100 -0.00509 -0.00618 2.79875 R8 2.52800 0.00677 -0.00084 0.00158 0.00073 2.52873 R9 2.83565 0.00642 -0.00276 0.00049 -0.00227 2.83338 R10 2.52441 0.00067 0.00119 -0.00053 0.00065 2.52506 R11 2.75782 0.00104 0.01789 0.02968 0.04763 2.80546 R12 2.07291 0.00089 -0.00298 -0.00295 -0.00593 2.06698 R13 3.02417 -0.01509 -0.10127 -0.06112 -0.16254 2.86163 R14 2.04884 -0.00083 -0.00163 -0.00414 -0.00577 2.04307 R15 2.75290 -0.01588 0.01025 0.02068 0.03093 2.78383 R16 2.89365 0.01713 0.02609 0.06265 0.08848 2.98213 R17 2.04431 -0.00050 0.00079 0.00097 0.00176 2.04607 R18 2.04492 -0.00021 0.00065 0.00056 0.00121 2.04613 R19 2.04215 -0.00041 0.00040 0.00143 0.00183 2.04398 R20 2.04102 -0.00049 -0.00054 -0.00066 -0.00120 2.03982 A1 2.11157 -0.00360 -0.00065 0.00014 -0.00084 2.11072 A2 2.02095 0.00504 -0.01124 -0.01738 -0.02888 1.99207 A3 2.15024 -0.00137 0.01133 0.01755 0.02854 2.17878 A4 2.02823 0.00467 -0.00384 -0.00828 -0.01261 2.01562 A5 2.08320 -0.00311 -0.00357 -0.01079 -0.01412 2.06908 A6 1.60715 0.00174 -0.01331 -0.00170 -0.01482 1.59233 A7 2.06639 -0.00278 0.00908 0.01500 0.02420 2.09059 A8 1.63807 0.00251 0.00052 0.00863 0.00903 1.64710 A9 1.89044 -0.00082 0.00819 0.00028 0.00794 1.89839 A10 2.03458 -0.00249 0.00167 0.00240 0.00295 2.03753 A11 2.07135 0.00773 -0.00692 -0.00414 -0.01080 2.06056 A12 2.16958 -0.00498 0.00123 0.00579 0.00736 2.17695 A13 1.97460 0.00096 -0.00401 -0.00041 -0.00532 1.96927 A14 2.18633 -0.00131 0.00470 0.00408 0.00919 2.19552 A15 2.12222 0.00034 -0.00061 -0.00364 -0.00383 2.11839 A16 2.00310 -0.00300 -0.01512 -0.01668 -0.03393 1.96917 A17 2.04500 0.00155 -0.00142 0.00127 -0.00288 2.04212 A18 1.70472 0.00196 0.02266 0.03012 0.05298 1.75770 A19 2.07841 -0.00024 -0.01029 -0.01376 -0.02571 2.05270 A20 1.79663 0.00331 0.01510 0.00479 0.02089 1.81752 A21 1.73719 -0.00222 0.01052 0.01630 0.02678 1.76397 A22 2.02536 0.00028 -0.00374 -0.00194 -0.00578 2.01958 A23 2.15334 0.00099 0.01186 0.01668 0.02853 2.18187 A24 2.09772 -0.00125 -0.00654 -0.01465 -0.02122 2.07650 A25 1.80234 -0.00295 -0.00113 -0.00685 -0.00797 1.79437 A26 1.58877 0.00932 -0.00477 0.01640 0.01122 1.59998 A27 2.16664 -0.00051 -0.02018 -0.03837 -0.05857 2.10807 A28 2.22021 -0.01281 0.00719 -0.02583 -0.01904 2.20117 A29 2.15630 0.00001 0.00040 -0.00010 0.00029 2.15659 A30 2.15436 -0.00001 0.00050 0.00127 0.00176 2.15612 A31 1.97253 0.00001 -0.00089 -0.00117 -0.00207 1.97046 A32 2.15663 0.00047 -0.00075 -0.00179 -0.00275 2.15388 A33 2.15790 -0.00028 0.00134 0.00343 0.00456 2.16245 A34 1.96860 -0.00019 -0.00041 -0.00139 -0.00201 1.96659 D1 0.51169 0.00488 -0.00972 0.01437 0.00477 0.51646 D2 -3.11406 0.00156 -0.00363 0.00992 0.00629 -3.10776 D3 -1.15213 0.00083 -0.00330 0.00626 0.00291 -1.14922 D4 -2.59956 0.00245 0.02996 0.00305 0.03266 -2.56690 D5 0.05788 -0.00088 0.03605 -0.00141 0.03418 0.09206 D6 2.01981 -0.00160 0.03638 -0.00507 0.03080 2.05061 D7 0.12572 -0.00058 0.01835 -0.01094 0.00755 0.13327 D8 -3.14069 -0.00043 0.03162 -0.01126 0.02092 -3.11977 D9 -3.04853 0.00214 -0.02436 0.00061 -0.02455 -3.07307 D10 -0.03175 0.00230 -0.01109 0.00028 -0.01118 -0.04293 D11 -0.48358 -0.00404 0.01941 0.01179 0.03095 -0.45263 D12 2.53103 -0.00227 -0.01771 0.04564 0.02765 2.55869 D13 3.13732 -0.00063 0.01700 0.02357 0.04061 -3.10525 D14 -0.13125 0.00114 -0.02013 0.05741 0.03732 -0.09394 D15 1.16106 -0.00036 0.00435 0.01333 0.01751 1.17857 D16 -2.10751 0.00142 -0.03278 0.04718 0.01422 -2.09330 D17 -1.13233 0.00237 0.03389 0.03945 0.07312 -1.05921 D18 1.05833 0.00409 0.01110 0.00302 0.01388 1.07221 D19 3.11844 -0.00267 0.03899 0.04729 0.08658 -3.07816 D20 -0.97409 -0.00095 0.01620 0.01085 0.02734 -0.94674 D21 0.99567 -0.00048 0.02661 0.02714 0.05365 1.04933 D22 -3.09686 0.00124 0.00382 -0.00930 -0.00558 -3.10244 D23 -0.13222 -0.00112 -0.03817 -0.03916 -0.07779 -0.21000 D24 3.01847 -0.00049 -0.04500 -0.04318 -0.08867 2.92980 D25 -3.13889 -0.00405 0.00179 -0.07431 -0.07276 3.07153 D26 0.01179 -0.00341 -0.00504 -0.07832 -0.08364 -0.07185 D27 -2.99790 -0.00295 0.04332 -0.01345 0.02995 -2.96796 D28 0.15622 -0.00284 0.02995 -0.03932 -0.00930 0.14692 D29 0.00614 -0.00073 0.00308 0.02287 0.02587 0.03200 D30 -3.12293 -0.00062 -0.01030 -0.00300 -0.01338 -3.13631 D31 0.76018 0.00189 0.04678 0.04172 0.08779 0.84797 D32 -2.95757 -0.00101 -0.00274 -0.01109 -0.01399 -2.97157 D33 -1.12686 -0.00205 0.02178 0.02520 0.04724 -1.07962 D34 -2.39013 0.00126 0.05338 0.04562 0.09820 -2.29193 D35 0.17530 -0.00163 0.00386 -0.00720 -0.00358 0.17172 D36 2.00602 -0.00267 0.02838 0.02910 0.05766 2.06367 D37 3.12918 -0.00010 -0.00454 -0.01019 -0.01471 3.11447 D38 -0.01232 -0.00028 0.00145 -0.00963 -0.00816 -0.02048 D39 -0.00259 0.00058 -0.01189 -0.01454 -0.02645 -0.02905 D40 3.13908 0.00040 -0.00590 -0.01399 -0.01991 3.11918 D41 -0.77751 -0.00058 -0.03736 -0.01542 -0.05186 -0.82938 D42 2.48465 -0.00089 -0.05169 -0.01747 -0.06812 2.41653 D43 2.95199 0.00178 0.01031 0.03323 0.04258 2.99458 D44 -0.06903 0.00146 -0.00402 0.03117 0.02633 -0.04271 D45 1.05309 0.00240 -0.00825 0.01605 0.00763 1.06072 D46 -1.96794 0.00208 -0.02258 0.01399 -0.00862 -1.97656 D47 1.20538 -0.00147 0.01293 -0.01071 0.00188 1.20726 D48 -0.84873 0.00017 0.01774 -0.00425 0.01310 -0.83563 D49 -2.99511 0.00012 0.01978 0.00275 0.02268 -2.97243 D50 -0.14644 -0.00094 -0.02031 -0.00363 -0.02429 -0.17073 D51 1.71804 0.00197 -0.02985 -0.00893 -0.03879 1.67926 Item Value Threshold Converged? Maximum Force 0.030947 0.000450 NO RMS Force 0.005108 0.000300 NO Maximum Displacement 0.238040 0.001800 NO RMS Displacement 0.054637 0.001200 NO Predicted change in Energy=-3.699415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660178 -0.749782 -0.070959 2 6 0 -0.974675 0.532945 -0.726071 3 6 0 -2.254895 0.569328 -1.478772 4 6 0 -2.761229 -0.723056 -1.995326 5 6 0 -1.743339 -1.820963 -1.914218 6 6 0 -1.094815 -1.907733 -0.581598 7 1 0 -0.112109 -0.649629 0.862085 8 1 0 -0.570018 1.459454 -0.290285 9 1 0 -1.982829 -2.758881 -2.423486 10 1 0 -0.919930 -2.881971 -0.146683 11 8 0 1.603257 -0.198886 -1.938771 12 16 0 0.258033 -0.021726 -2.512466 13 8 0 -0.660627 -1.268145 -2.817134 14 6 0 -3.983384 -0.942550 -2.488888 15 1 0 -4.308224 -1.898506 -2.879971 16 1 0 -4.751345 -0.181338 -2.545269 17 6 0 -2.934971 1.721384 -1.508752 18 1 0 -3.942222 1.808526 -1.893157 19 1 0 -2.550764 2.657263 -1.132360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474269 0.000000 3 C 2.503020 1.485545 0.000000 4 C 2.849266 2.525929 1.481033 0.000000 5 C 2.391290 2.746529 2.482900 1.499360 0.000000 6 C 1.338100 2.447900 2.878635 2.485764 1.484584 7 H 1.086731 2.159802 3.399559 3.897182 3.426485 8 H 2.221926 1.100943 2.245804 3.531560 3.843823 9 H 3.364560 3.838452 3.470372 2.221219 1.093801 10 H 2.149287 3.464150 3.932945 3.386558 2.219892 11 O 2.985857 2.941420 3.960692 4.396213 3.719064 12 S 2.708160 2.240187 2.780769 3.142489 2.756927 13 O 2.794669 2.777606 2.776546 2.320564 1.514309 14 C 4.114272 3.786415 2.508742 1.336205 2.473794 15 H 4.745350 4.654437 3.502816 2.134824 2.741774 16 H 4.814871 4.252401 2.816589 2.134586 3.483489 17 C 3.653573 2.422341 1.338147 2.498445 3.759338 18 H 4.542813 3.434462 2.134103 2.795369 4.243668 19 H 4.038421 2.676164 2.137057 3.495077 4.617115 6 7 8 9 10 6 C 0.000000 7 H 2.152384 0.000000 8 H 3.420266 2.446604 0.000000 9 H 2.214853 4.329379 4.933653 0.000000 10 H 1.081145 2.579446 4.357870 2.515698 0.000000 11 O 3.470111 3.315184 3.192290 4.432667 4.095973 12 S 3.019184 3.452371 2.796006 3.538559 3.894294 13 O 2.365421 3.770954 3.719270 2.031126 3.130971 14 C 3.593490 5.128509 4.717473 2.702879 4.316483 15 H 3.950772 5.759346 5.653013 2.521128 4.463026 16 H 4.495181 5.775108 5.025997 3.784606 5.265583 17 C 4.173282 4.383050 2.673252 4.670770 5.206390 18 H 4.861943 5.320118 3.750041 4.998167 5.846809 19 H 4.823102 4.567317 2.463167 5.596801 5.857840 11 12 13 14 15 11 O 0.000000 12 S 1.473139 0.000000 13 O 2.653301 1.578074 0.000000 14 C 5.662704 4.340287 3.354769 0.000000 15 H 6.222553 4.950562 3.702198 1.082736 0.000000 16 H 6.383503 5.012027 4.241348 1.082768 1.804729 17 C 4.946501 3.773745 3.977662 3.025952 4.107270 18 H 5.897806 4.623365 4.592222 2.815139 3.853549 19 H 5.105269 4.119589 4.671179 4.105025 5.186313 16 17 18 19 16 H 0.000000 17 C 2.827354 0.000000 18 H 2.244880 1.081626 0.000000 19 H 3.859602 1.079424 1.798701 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 0.587061 -0.068689 1.692975 2 6 0 0.187863 1.079625 0.859018 3 6 0 -1.102693 0.928696 0.138927 4 6 0 -1.538664 -0.453741 -0.164804 5 6 0 -0.456399 -1.467244 0.057890 6 6 0 0.214761 -1.313524 1.373148 7 1 0 1.141259 0.203024 2.587413 8 1 0 0.542920 2.083005 1.140510 9 1 0 -0.646949 -2.483727 -0.298276 10 1 0 0.453215 -2.198818 1.946095 11 8 0 2.787403 0.318711 -0.287872 12 16 0 1.426123 0.330248 -0.850832 13 8 0 0.578838 -0.997905 -0.942678 14 6 0 -2.752450 -0.814459 -0.591480 15 1 0 -3.025463 -1.835587 -0.826171 16 1 0 -3.564930 -0.115305 -0.744601 17 6 0 -1.850268 2.022497 -0.049140 18 1 0 -2.866207 1.993098 -0.419164 19 1 0 -1.517013 3.024934 0.172708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6518182 0.9457546 0.8484917 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 349.7338058926 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000048 -0.004585 -0.000033 Ang= -0.53 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) = -0.492940409748E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006543963 0.035027240 0.015782070 2 6 0.032009189 -0.029060033 -0.040580076 3 6 0.000686913 0.008164114 0.020703476 4 6 -0.010295390 0.003940679 0.000772975 5 6 0.021878067 0.007311228 -0.002194290 6 6 -0.005401084 -0.014361760 -0.007755460 7 1 0.003749748 -0.004560890 0.001246536 8 1 -0.005248106 -0.008072965 -0.003802655 9 1 -0.002414286 -0.004725427 -0.000414509 10 1 0.000560464 -0.000294678 0.000303602 11 8 -0.022714713 0.003169935 -0.010140764 12 16 0.005200279 0.016383595 0.046615719 13 8 -0.005335047 -0.018403488 -0.013864722 14 6 -0.000665760 0.001709018 -0.000618804 15 1 0.000177461 0.000615324 0.001135402 16 1 0.000670600 -0.000233899 -0.000249188 17 6 -0.007927281 0.003006108 -0.005032689 18 1 0.001881838 0.000974624 -0.002988457 19 1 -0.000268929 -0.000588725 0.001081834 ------------------------------------------------------------------- Cartesian Forces: Max 0.046615719 RMS 0.013528630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033861537 RMS 0.005863519 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 7 8 9 DE= -4.78D-03 DEPred=-3.70D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 8.1693D-01 1.1751D+00 Trust test= 1.29D+00 RLast= 3.92D-01 DXMaxT set to 8.17D-01 ITU= 1 1 1 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00732 0.01079 0.01501 0.01778 0.02070 Eigenvalues --- 0.02175 0.02428 0.02711 0.02807 0.02886 Eigenvalues --- 0.03001 0.03254 0.04321 0.05755 0.05983 Eigenvalues --- 0.07084 0.09057 0.10523 0.11435 0.12899 Eigenvalues --- 0.13707 0.14561 0.15861 0.15991 0.16000 Eigenvalues --- 0.16001 0.16005 0.16438 0.17629 0.20562 Eigenvalues --- 0.21602 0.25020 0.26674 0.30584 0.32127 Eigenvalues --- 0.34245 0.34591 0.34660 0.35236 0.35824 Eigenvalues --- 0.35877 0.36059 0.36082 0.36601 0.40986 Eigenvalues --- 0.46108 0.55547 0.56542 0.57565 0.70514 Eigenvalues --- 1.44173 RFO step: Lambda=-1.14179424D-02 EMin= 7.31855788D-03 Quartic linear search produced a step of 0.44281. Iteration 1 RMS(Cart)= 0.06370402 RMS(Int)= 0.00514879 Iteration 2 RMS(Cart)= 0.00610229 RMS(Int)= 0.00102580 Iteration 3 RMS(Cart)= 0.00001822 RMS(Int)= 0.00102563 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78596 -0.01194 0.02216 0.03199 0.05361 2.83958 R2 2.52864 0.01483 -0.01196 0.02139 0.00919 2.53783 R3 2.05362 0.00254 -0.00043 0.00347 0.00304 2.05666 R4 2.80727 -0.00057 0.00135 0.00548 0.00661 2.81388 R5 2.08048 -0.01023 0.00052 -0.00898 -0.00846 2.07202 R6 4.23334 -0.03386 -0.03568 -0.20689 -0.24388 3.98946 R7 2.79875 0.00137 -0.00274 -0.00206 -0.00522 2.79352 R8 2.52873 0.00628 0.00032 0.00512 0.00544 2.53418 R9 2.83338 0.01172 -0.00100 -0.00255 -0.00344 2.82993 R10 2.52506 -0.00061 0.00029 0.00322 0.00351 2.52857 R11 2.80546 -0.00071 0.02109 0.02425 0.04572 2.85118 R12 2.06698 0.00477 -0.00263 -0.00691 -0.00954 2.05744 R13 2.86163 -0.00301 -0.07197 0.05744 -0.01277 2.84886 R14 2.04307 0.00048 -0.00256 -0.00804 -0.01060 2.03247 R15 2.78383 -0.02507 0.01370 0.02228 0.03598 2.81981 R16 2.98213 0.01160 0.03918 0.10009 0.14017 3.12230 R17 2.04607 -0.00101 0.00078 0.00135 0.00213 2.04821 R18 2.04613 -0.00063 0.00054 0.00070 0.00124 2.04737 R19 2.04398 -0.00061 0.00081 0.00150 0.00231 2.04628 R20 2.03982 -0.00023 -0.00053 -0.00229 -0.00282 2.03700 A1 2.11072 -0.00370 -0.00037 -0.01954 -0.02056 2.09016 A2 1.99207 0.00656 -0.01279 -0.00040 -0.01302 1.97905 A3 2.17878 -0.00269 0.01264 0.02005 0.03292 2.21170 A4 2.01562 0.00588 -0.00558 -0.00413 -0.01015 2.00547 A5 2.06908 -0.00372 -0.00625 -0.02470 -0.03088 2.03820 A6 1.59233 0.00429 -0.00656 0.01533 0.00843 1.60076 A7 2.09059 -0.00450 0.01072 0.01472 0.02531 2.11591 A8 1.64710 0.00366 0.00400 0.03459 0.03725 1.68436 A9 1.89839 -0.00182 0.00352 -0.02031 -0.01618 1.88220 A10 2.03753 -0.00279 0.00131 -0.00593 -0.00594 2.03159 A11 2.06056 0.00932 -0.00478 0.01013 0.00587 2.06643 A12 2.17695 -0.00620 0.00326 -0.00436 -0.00030 2.17665 A13 1.96927 -0.00045 -0.00236 0.00616 0.00250 1.97177 A14 2.19552 -0.00231 0.00407 0.00319 0.00787 2.20339 A15 2.11839 0.00276 -0.00170 -0.00935 -0.01042 2.10797 A16 1.96917 -0.00350 -0.01502 -0.02366 -0.04117 1.92800 A17 2.04212 0.00128 -0.00128 -0.00145 -0.00755 2.03457 A18 1.75770 0.00115 0.02346 0.03640 0.06035 1.81805 A19 2.05270 -0.00035 -0.01139 -0.02479 -0.03929 2.01341 A20 1.81752 0.00432 0.00925 0.01161 0.02252 1.84004 A21 1.76397 -0.00154 0.01186 0.02635 0.03793 1.80190 A22 2.01958 -0.00063 -0.00256 0.00376 0.00132 2.02089 A23 2.18187 0.00004 0.01263 0.02327 0.03577 2.21764 A24 2.07650 0.00055 -0.00940 -0.02528 -0.03499 2.04151 A25 1.79437 -0.00256 -0.00353 -0.00688 -0.00753 1.78684 A26 1.59998 0.01084 0.00497 0.07279 0.07635 1.67633 A27 2.10807 -0.00094 -0.02594 -0.05342 -0.07950 2.02857 A28 2.20117 -0.01474 -0.00843 -0.10882 -0.11526 2.08591 A29 2.15659 -0.00009 0.00013 -0.00051 -0.00039 2.15620 A30 2.15612 -0.00012 0.00078 0.00305 0.00383 2.15995 A31 1.97046 0.00022 -0.00092 -0.00256 -0.00348 1.96698 A32 2.15388 0.00070 -0.00122 -0.00311 -0.00490 2.14898 A33 2.16245 -0.00066 0.00202 0.00456 0.00600 2.16846 A34 1.96659 0.00000 -0.00089 -0.00237 -0.00384 1.96275 D1 0.51646 0.00726 0.00211 0.03627 0.03802 0.55447 D2 -3.10776 0.00121 0.00279 0.01136 0.01464 -3.09313 D3 -1.14922 0.00074 0.00129 -0.00922 -0.00646 -1.15568 D4 -2.56690 0.00434 0.01446 0.03357 0.04741 -2.51949 D5 0.09206 -0.00171 0.01514 0.00866 0.02403 0.11609 D6 2.05061 -0.00218 0.01364 -0.01192 0.00293 2.05354 D7 0.13327 -0.00072 0.00335 -0.01517 -0.01109 0.12219 D8 -3.11977 -0.00110 0.00926 0.00169 0.01207 -3.10769 D9 -3.07307 0.00283 -0.01087 -0.01308 -0.02379 -3.09686 D10 -0.04293 0.00246 -0.00495 0.00377 -0.00063 -0.04355 D11 -0.45263 -0.00614 0.01370 -0.01538 -0.00212 -0.45475 D12 2.55869 -0.00402 0.01225 -0.01703 -0.00502 2.55367 D13 -3.10525 -0.00029 0.01798 0.02155 0.03950 -3.06575 D14 -0.09394 0.00183 0.01652 0.01990 0.03661 -0.05733 D15 1.17857 0.00102 0.00775 0.01792 0.02378 1.20235 D16 -2.09330 0.00314 0.00630 0.01628 0.02088 -2.07241 D17 -1.05921 0.00274 0.03238 0.05793 0.08999 -0.96923 D18 1.07221 0.00441 0.00615 0.02199 0.02802 1.10023 D19 -3.07816 -0.00380 0.03834 0.05853 0.09647 -2.98170 D20 -0.94674 -0.00212 0.01211 0.02259 0.03450 -0.91224 D21 1.04933 0.00006 0.02376 0.03287 0.05654 1.10587 D22 -3.10244 0.00173 -0.00247 -0.00306 -0.00542 -3.10786 D23 -0.21000 -0.00056 -0.03444 -0.02980 -0.06492 -0.27492 D24 2.92980 0.00031 -0.03926 -0.03395 -0.07371 2.85610 D25 3.07153 -0.00414 -0.03222 -0.02922 -0.06228 3.00925 D26 -0.07185 -0.00326 -0.03704 -0.03337 -0.07108 -0.14292 D27 -2.96796 -0.00442 0.01326 0.01245 0.02568 -2.94228 D28 0.14692 -0.00237 -0.00412 -0.03304 -0.03715 0.10977 D29 0.03200 -0.00171 0.01145 0.01067 0.02212 0.05412 D30 -3.13631 0.00034 -0.00592 -0.03482 -0.04071 3.10617 D31 0.84797 0.00266 0.03887 0.04501 0.08331 0.93127 D32 -2.97157 -0.00096 -0.00620 -0.03112 -0.03721 -3.00877 D33 -1.07962 -0.00162 0.02092 0.02132 0.04269 -1.03693 D34 -2.29193 0.00183 0.04349 0.04894 0.09154 -2.20039 D35 0.17172 -0.00178 -0.00158 -0.02719 -0.02898 0.14275 D36 2.06367 -0.00244 0.02553 0.02524 0.05092 2.11459 D37 3.11447 0.00023 -0.00651 -0.01291 -0.01955 3.09493 D38 -0.02048 -0.00014 -0.00361 -0.00998 -0.01372 -0.03421 D39 -0.02905 0.00116 -0.01171 -0.01737 -0.02895 -0.05800 D40 3.11918 0.00080 -0.00881 -0.01444 -0.02313 3.09605 D41 -0.82938 -0.00139 -0.02297 -0.01974 -0.04157 -0.87094 D42 2.41653 -0.00101 -0.03016 -0.03868 -0.06685 2.34968 D43 2.99458 0.00158 0.01886 0.04715 0.06406 3.05864 D44 -0.04271 0.00196 0.01166 0.02820 0.03878 -0.00392 D45 1.06072 0.00080 0.00338 0.01895 0.02242 1.08315 D46 -1.97656 0.00118 -0.00382 0.00001 -0.00286 -1.97942 D47 1.20726 -0.00153 0.00083 -0.01873 -0.01878 1.18848 D48 -0.83563 0.00037 0.00580 -0.01080 -0.00647 -0.84210 D49 -2.97243 -0.00028 0.01004 0.00086 0.01107 -2.96136 D50 -0.17073 -0.00059 -0.01076 -0.00440 -0.01507 -0.18581 D51 1.67926 0.00300 -0.01718 0.02244 0.00258 1.68183 Item Value Threshold Converged? Maximum Force 0.033862 0.000450 NO RMS Force 0.005864 0.000300 NO Maximum Displacement 0.329049 0.001800 NO RMS Displacement 0.065334 0.001200 NO Predicted change in Energy=-7.968502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653276 -0.755752 -0.085389 2 6 0 -0.953299 0.548500 -0.768646 3 6 0 -2.240801 0.583310 -1.515889 4 6 0 -2.752361 -0.714589 -2.004807 5 6 0 -1.714274 -1.793873 -1.993157 6 6 0 -1.085631 -1.906459 -0.626209 7 1 0 -0.141128 -0.636560 0.867488 8 1 0 -0.537382 1.453524 -0.310194 9 1 0 -1.988745 -2.738660 -2.459448 10 1 0 -0.963918 -2.897065 -0.225382 11 8 0 1.574974 -0.257660 -1.764645 12 16 0 0.265391 0.038984 -2.415481 13 8 0 -0.625244 -1.268070 -2.893297 14 6 0 -3.999933 -0.968937 -2.416239 15 1 0 -4.317878 -1.928867 -2.806374 16 1 0 -4.798200 -0.236492 -2.406337 17 6 0 -2.920820 1.738241 -1.561326 18 1 0 -3.938975 1.811672 -1.922608 19 1 0 -2.552760 2.674487 -1.174142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502640 0.000000 3 C 2.521835 1.489041 0.000000 4 C 2.844647 2.521926 1.478268 0.000000 5 C 2.417228 2.750495 2.481133 1.497537 0.000000 6 C 1.342960 2.462646 2.885290 2.469631 1.508779 7 H 1.088337 2.177366 3.402527 3.882615 3.463734 8 H 2.223707 1.096465 2.261108 3.532500 3.842269 9 H 3.369206 3.838799 3.462560 2.210581 1.088753 10 H 2.168251 3.488146 3.925410 3.335878 2.214744 11 O 2.834272 2.834445 3.915259 4.358014 3.637488 12 S 2.627714 2.111132 2.717822 3.137411 2.730713 13 O 2.854401 2.814550 2.816894 2.370735 1.507550 14 C 4.083922 3.781422 2.512896 1.338060 2.466527 15 H 4.712671 4.648664 3.505800 2.137247 2.730989 16 H 4.778789 4.252235 2.829357 2.138986 3.479477 17 C 3.679694 2.432070 1.341028 2.498285 3.757401 18 H 4.556628 3.441147 2.134968 2.792275 4.237243 19 H 4.069394 2.691194 2.141758 3.495093 4.619533 6 7 8 9 10 6 C 0.000000 7 H 2.176203 0.000000 8 H 3.419054 2.431543 0.000000 9 H 2.206567 4.347529 4.929519 0.000000 10 H 1.075535 2.642202 4.372271 2.463009 0.000000 11 O 3.330675 3.164916 3.083120 4.397523 3.972626 12 S 2.968417 3.376315 2.660376 3.577480 3.863691 13 O 2.399830 3.844045 3.753295 2.051827 3.144216 14 C 3.546310 5.077766 4.721547 2.679303 4.211285 15 H 3.898852 5.710741 5.653639 2.490177 4.341425 16 H 4.443064 5.706690 5.040292 3.762539 5.151401 17 C 4.186431 4.389249 2.706875 4.660260 5.205792 18 H 4.862789 5.310566 3.781400 4.979670 5.822692 19 H 4.841257 4.576817 2.509762 5.592162 5.870839 11 12 13 14 15 11 O 0.000000 12 S 1.492178 0.000000 13 O 2.671281 1.652250 0.000000 14 C 5.657745 4.382795 3.421344 0.000000 15 H 6.213199 5.003158 3.752300 1.083864 0.000000 16 H 6.405433 5.071087 4.326066 1.083422 1.804127 17 C 4.923122 3.710660 4.010203 3.037132 4.116989 18 H 5.891581 4.589340 4.626863 2.824743 3.862155 19 H 5.097487 4.053242 4.713234 4.112378 5.193332 16 17 18 19 16 H 0.000000 17 C 2.852747 0.000000 18 H 2.273155 1.082846 0.000000 19 H 3.877383 1.077932 1.796175 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 0.635574 -0.089997 1.650692 2 6 0 0.234676 1.078286 0.794933 3 6 0 -1.084733 0.937146 0.119296 4 6 0 -1.545832 -0.443110 -0.140618 5 6 0 -0.450835 -1.457574 -0.020366 6 6 0 0.243135 -1.329197 1.313178 7 1 0 1.182277 0.198092 2.546571 8 1 0 0.620482 2.061574 1.089098 9 1 0 -0.693722 -2.474631 -0.323654 10 1 0 0.436480 -2.239675 1.852087 11 8 0 2.756465 0.249113 -0.198611 12 16 0 1.405007 0.380163 -0.817466 13 8 0 0.566768 -1.025328 -1.045235 14 6 0 -2.794690 -0.816225 -0.443179 15 1 0 -3.076732 -1.838594 -0.666732 16 1 0 -3.630554 -0.129466 -0.502309 17 6 0 -1.828185 2.037998 -0.064438 18 1 0 -2.863877 2.006940 -0.378977 19 1 0 -1.494989 3.038904 0.157159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6773712 0.9613080 0.8466957 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 349.9502363864 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.004428 -0.006187 0.003030 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138851125104E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9996 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 -0.016115421 0.025443544 0.009456276 2 6 0.036110410 -0.040599535 -0.040093608 3 6 -0.004123055 0.013520483 0.022781108 4 6 -0.011529609 0.003626120 -0.004332025 5 6 0.031366921 0.008703730 0.002680618 6 6 -0.002637575 0.001178030 -0.010001637 7 1 0.002274990 -0.006269888 -0.000855115 8 1 -0.007135801 -0.003925930 -0.001847617 9 1 -0.001072578 -0.005799620 -0.004404306 10 1 0.002494084 -0.000940536 0.003267539 11 8 -0.029106028 0.006541015 -0.016041994 12 16 0.009489955 0.002079298 0.037220339 13 8 -0.008860143 -0.006078984 0.006310803 14 6 0.000650375 0.003362028 -0.000198872 15 1 0.000444734 0.000847573 0.001786145 16 1 0.001280487 -0.000262318 -0.000320397 17 6 -0.007323452 -0.002635460 -0.000658941 18 1 0.002654838 0.001116740 -0.004552596 19 1 0.001136870 0.000093708 -0.000195718 ------------------------------------------------------------------- Cartesian Forces: Max 0.040599535 RMS 0.013696850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033841704 RMS 0.005896777 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.96D-03 DEPred=-7.97D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 1.3739D+00 1.4072D+00 Trust test= 1.12D+00 RLast= 4.69D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00859 0.01084 0.01521 0.01777 0.02060 Eigenvalues --- 0.02201 0.02439 0.02683 0.02826 0.02887 Eigenvalues --- 0.02969 0.03216 0.04527 0.05739 0.06573 Eigenvalues --- 0.07451 0.08450 0.09258 0.11322 0.12808 Eigenvalues --- 0.13475 0.14636 0.15994 0.15999 0.16000 Eigenvalues --- 0.16002 0.16080 0.16307 0.18122 0.20066 Eigenvalues --- 0.21271 0.25013 0.25688 0.30524 0.31491 Eigenvalues --- 0.34139 0.34581 0.34664 0.35208 0.35798 Eigenvalues --- 0.35873 0.36010 0.36084 0.36164 0.40658 Eigenvalues --- 0.47793 0.53832 0.57199 0.58676 0.69037 Eigenvalues --- 1.28659 RFO step: Lambda=-8.42536175D-03 EMin= 8.58919685D-03 Quartic linear search produced a step of 0.40747. Iteration 1 RMS(Cart)= 0.03578295 RMS(Int)= 0.00229115 Iteration 2 RMS(Cart)= 0.00237468 RMS(Int)= 0.00094247 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00094247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83958 -0.01635 0.02185 0.01496 0.03686 2.87644 R2 2.53783 -0.00202 0.00374 -0.01655 -0.01228 2.52554 R3 2.05666 -0.00036 0.00124 -0.00394 -0.00271 2.05395 R4 2.81388 -0.00235 0.00269 0.00658 0.00930 2.82318 R5 2.07202 -0.00672 -0.00345 0.00038 -0.00306 2.06895 R6 3.98946 -0.02804 -0.09937 -0.11776 -0.21823 3.77123 R7 2.79352 -0.00212 -0.00213 0.00050 -0.00169 2.79183 R8 2.53418 0.00075 0.00222 -0.00391 -0.00170 2.53248 R9 2.82993 0.01157 -0.00140 0.02511 0.02370 2.85364 R10 2.52857 -0.00335 0.00143 -0.00341 -0.00199 2.52658 R11 2.85118 -0.00651 0.01863 0.01870 0.03782 2.88900 R12 2.05744 0.00719 -0.00389 0.01298 0.00909 2.06654 R13 2.84886 -0.01524 -0.00520 -0.06973 -0.07410 2.77476 R14 2.03247 0.00237 -0.00432 0.00313 -0.00119 2.03127 R15 2.81981 -0.03384 0.01466 0.00233 0.01699 2.83680 R16 3.12230 -0.00269 0.05712 0.05845 0.11527 3.23757 R17 2.04821 -0.00152 0.00087 -0.00151 -0.00064 2.04756 R18 2.04737 -0.00112 0.00050 -0.00146 -0.00095 2.04642 R19 2.04628 -0.00090 0.00094 -0.00016 0.00078 2.04706 R20 2.03700 0.00040 -0.00115 0.00067 -0.00047 2.03652 A1 2.09016 -0.00166 -0.00838 -0.01198 -0.02097 2.06919 A2 1.97905 0.00707 -0.00530 0.00996 0.00489 1.98394 A3 2.21170 -0.00512 0.01342 0.00245 0.01619 2.22789 A4 2.00547 0.00574 -0.00414 -0.01357 -0.02153 1.98394 A5 2.03820 -0.00207 -0.01258 -0.01626 -0.03025 2.00795 A6 1.60076 0.00560 0.00343 0.05311 0.05732 1.65808 A7 2.11591 -0.00719 0.01031 -0.02155 -0.01342 2.10248 A8 1.68436 0.00344 0.01518 0.03563 0.05068 1.73504 A9 1.88220 -0.00077 -0.00659 0.01218 0.00614 1.88834 A10 2.03159 -0.00440 -0.00242 -0.01245 -0.01558 2.01602 A11 2.06643 0.00923 0.00239 0.01318 0.01588 2.08231 A12 2.17665 -0.00439 -0.00012 0.00111 0.00129 2.17793 A13 1.97177 -0.00343 0.00102 -0.00952 -0.00905 1.96272 A14 2.20339 -0.00271 0.00321 -0.00327 0.00019 2.20358 A15 2.10797 0.00614 -0.00424 0.01278 0.00880 2.11677 A16 1.92800 -0.00146 -0.01678 -0.02125 -0.04126 1.88673 A17 2.03457 -0.00005 -0.00308 -0.00778 -0.01463 2.01993 A18 1.81805 -0.00037 0.02459 0.02191 0.04799 1.86604 A19 2.01341 0.00056 -0.01601 -0.01279 -0.03101 1.98240 A20 1.84004 0.00335 0.00918 0.02787 0.03814 1.87818 A21 1.80190 -0.00165 0.01546 0.00416 0.01931 1.82121 A22 2.02089 -0.00053 0.00054 -0.00692 -0.00656 2.01433 A23 2.21764 -0.00326 0.01458 0.00089 0.01551 2.23315 A24 2.04151 0.00369 -0.01426 0.00663 -0.00775 2.03376 A25 1.78684 0.00113 -0.00307 0.01077 0.00966 1.79650 A26 1.67633 0.00214 0.03111 -0.00396 0.02558 1.70191 A27 2.02857 -0.00200 -0.03239 -0.03653 -0.06909 1.95948 A28 2.08591 -0.00337 -0.04697 -0.00747 -0.05345 2.03246 A29 2.15620 -0.00012 -0.00016 -0.00055 -0.00071 2.15549 A30 2.15995 -0.00046 0.00156 -0.00056 0.00100 2.16095 A31 1.96698 0.00058 -0.00142 0.00116 -0.00026 1.96671 A32 2.14898 0.00113 -0.00200 0.00340 0.00090 2.14988 A33 2.16846 -0.00127 0.00245 -0.00087 0.00108 2.16953 A34 1.96275 0.00049 -0.00156 0.00245 0.00039 1.96314 D1 0.55447 0.00960 0.01549 0.08199 0.09645 0.65092 D2 -3.09313 0.00084 0.00596 -0.02083 -0.01409 -3.10722 D3 -1.15568 0.00259 -0.00263 0.01874 0.01648 -1.13920 D4 -2.51949 0.00552 0.01932 0.07548 0.09410 -2.42539 D5 0.11609 -0.00323 0.00979 -0.02734 -0.01644 0.09965 D6 2.05354 -0.00148 0.00119 0.01223 0.01414 2.06767 D7 0.12219 -0.00192 -0.00452 -0.01639 -0.02004 0.10215 D8 -3.10769 -0.00306 0.00492 -0.00783 -0.00170 -3.10939 D9 -3.09686 0.00328 -0.00969 -0.00873 -0.01812 -3.11498 D10 -0.04355 0.00215 -0.00026 -0.00017 0.00022 -0.04333 D11 -0.45475 -0.00723 -0.00086 -0.08223 -0.08260 -0.53735 D12 2.55367 -0.00417 -0.00204 -0.06797 -0.06959 2.48408 D13 -3.06575 0.00010 0.01610 0.02379 0.04003 -3.02573 D14 -0.05733 0.00315 0.01492 0.03805 0.05303 -0.00430 D15 1.20235 0.00153 0.00969 -0.00824 0.00105 1.20340 D16 -2.07241 0.00459 0.00851 0.00602 0.01406 -2.05836 D17 -0.96923 0.00183 0.03667 0.01309 0.04985 -0.91938 D18 1.10023 0.00066 0.01142 -0.02395 -0.01263 1.08760 D19 -2.98170 -0.00506 0.03931 0.01624 0.05474 -2.92695 D20 -0.91224 -0.00623 0.01406 -0.02080 -0.00774 -0.91998 D21 1.10587 0.00159 0.02304 0.01865 0.04177 1.14764 D22 -3.10786 0.00043 -0.00221 -0.01839 -0.02071 -3.12856 D23 -0.27492 0.00182 -0.02645 0.02671 0.00017 -0.27475 D24 2.85610 0.00212 -0.03003 0.02513 -0.00514 2.85095 D25 3.00925 -0.00260 -0.02538 0.01051 -0.01478 2.99447 D26 -0.14292 -0.00230 -0.02896 0.00894 -0.02009 -0.16302 D27 -2.94228 -0.00626 0.01046 -0.05174 -0.04127 -2.98355 D28 0.10977 -0.00119 -0.01514 0.02242 0.00730 0.11707 D29 0.05412 -0.00280 0.00901 -0.03719 -0.02820 0.02592 D30 3.10617 0.00227 -0.01659 0.03697 0.02037 3.12654 D31 0.93127 0.00143 0.03395 0.03157 0.06435 0.99563 D32 -3.00877 0.00067 -0.01516 -0.01809 -0.03311 -3.04188 D33 -1.03693 -0.00161 0.01739 -0.00255 0.01490 -1.02203 D34 -2.20039 0.00120 0.03730 0.03314 0.06942 -2.13097 D35 0.14275 0.00044 -0.01181 -0.01652 -0.02804 0.11470 D36 2.11459 -0.00184 0.02075 -0.00097 0.01997 2.13456 D37 3.09493 0.00097 -0.00797 0.01467 0.00681 3.10173 D38 -0.03421 0.00033 -0.00559 0.00962 0.00413 -0.03008 D39 -0.05800 0.00123 -0.01180 0.01286 0.00096 -0.05704 D40 3.09605 0.00059 -0.00942 0.00780 -0.00172 3.09433 D41 -0.87094 -0.00178 -0.01694 -0.03784 -0.05334 -0.92428 D42 2.34968 -0.00042 -0.02724 -0.04528 -0.07073 2.27894 D43 3.05864 -0.00074 0.02610 0.00861 0.03351 3.09215 D44 -0.00392 0.00062 0.01580 0.00117 0.01612 0.01219 D45 1.08315 -0.00114 0.00914 -0.00768 0.00227 1.08542 D46 -1.97942 0.00022 -0.00116 -0.01512 -0.01512 -1.99454 D47 1.18848 0.00106 -0.00765 -0.02129 -0.02878 1.15970 D48 -0.84210 0.00144 -0.00263 -0.01866 -0.02157 -0.86366 D49 -2.96136 0.00010 0.00451 -0.01856 -0.01348 -2.97484 D50 -0.18581 0.00028 -0.00614 0.02523 0.01931 -0.16650 D51 1.68183 0.00223 0.00105 0.02584 0.02499 1.70682 Item Value Threshold Converged? Maximum Force 0.033842 0.000450 NO RMS Force 0.005897 0.000300 NO Maximum Displacement 0.132291 0.001800 NO RMS Displacement 0.036688 0.001200 NO Predicted change in Energy=-5.871759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665025 -0.761870 -0.086220 2 6 0 -0.915664 0.542864 -0.829041 3 6 0 -2.233519 0.589723 -1.531166 4 6 0 -2.742973 -0.709723 -2.015441 5 6 0 -1.672285 -1.774188 -2.045187 6 6 0 -1.090901 -1.902608 -0.637101 7 1 0 -0.200697 -0.627529 0.887285 8 1 0 -0.513642 1.437658 -0.342830 9 1 0 -1.965949 -2.730825 -2.486199 10 1 0 -1.019735 -2.897330 -0.236004 11 8 0 1.557559 -0.279792 -1.714141 12 16 0 0.262147 0.091606 -2.375566 13 8 0 -0.603988 -1.281206 -2.923669 14 6 0 -4.000287 -0.979276 -2.381634 15 1 0 -4.318306 -1.941560 -2.764907 16 1 0 -4.808521 -0.259960 -2.336332 17 6 0 -2.923002 1.738609 -1.556157 18 1 0 -3.940991 1.811286 -1.919290 19 1 0 -2.548482 2.679855 -1.188481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522147 0.000000 3 C 2.524846 1.493961 0.000000 4 C 2.835927 2.513081 1.477371 0.000000 5 C 2.424234 2.724007 2.483400 1.510080 0.000000 6 C 1.336460 2.459244 2.883859 2.460109 1.528792 7 H 1.086904 2.196991 3.385701 3.859500 3.475599 8 H 2.219615 1.094843 2.255907 3.518351 3.815289 9 H 3.365871 3.816584 3.465505 2.215904 1.093565 10 H 2.169895 3.492486 3.912833 3.304780 2.227199 11 O 2.796856 2.752634 3.893817 4.332458 3.574172 12 S 2.613269 1.995648 2.681321 3.130904 2.707834 13 O 2.885230 2.794967 2.845138 2.393057 1.468339 14 C 4.054648 3.773905 2.511279 1.337010 2.482876 15 H 4.681185 4.636584 3.503690 2.135602 2.747260 16 H 4.741675 4.250975 2.828584 2.138165 3.494800 17 C 3.675809 2.447021 1.340131 2.497535 3.760742 18 H 4.551179 3.456898 2.135021 2.792844 4.244820 19 H 4.075274 2.713305 2.141328 3.494414 4.619541 6 7 8 9 10 6 C 0.000000 7 H 2.177623 0.000000 8 H 3.402529 2.424070 0.000000 9 H 2.206992 4.349754 4.907085 0.000000 10 H 1.074903 2.661691 4.365738 2.446717 0.000000 11 O 3.287536 3.159082 3.019935 4.361049 3.959651 12 S 2.971513 3.373066 2.558461 3.597606 3.892902 13 O 2.419012 3.887583 3.749816 2.036593 3.163581 14 C 3.515745 5.024584 4.706909 2.686520 4.143230 15 H 3.865904 5.658612 5.635694 2.496838 4.264906 16 H 4.405266 5.635499 5.030104 3.769330 5.071686 17 C 4.178483 4.356600 2.714361 4.664415 5.182390 18 H 4.853867 5.273943 3.790982 4.985273 5.791222 19 H 4.840199 4.556280 2.529576 5.594540 5.860826 11 12 13 14 15 11 O 0.000000 12 S 1.501170 0.000000 13 O 2.671718 1.713248 0.000000 14 C 5.641319 4.394902 3.452507 0.000000 15 H 6.196077 5.026519 3.775901 1.083524 0.000000 16 H 6.396443 5.082992 4.366463 1.082917 1.803265 17 C 4.916740 3.678210 4.045639 3.037903 4.117231 18 H 5.886319 4.564193 4.659170 2.829225 3.865396 19 H 5.088753 4.000980 4.741512 4.113465 5.193734 16 17 18 19 16 H 0.000000 17 C 2.856244 0.000000 18 H 2.283986 1.083258 0.000000 19 H 3.881733 1.077681 1.796545 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 0.626397 -0.115475 1.647503 2 6 0 0.275498 1.052843 0.737100 3 6 0 -1.076137 0.940261 0.110740 4 6 0 -1.544351 -0.436683 -0.148925 5 6 0 -0.425376 -1.448538 -0.082706 6 6 0 0.230460 -1.342057 1.294154 7 1 0 1.131072 0.181177 2.563288 8 1 0 0.656542 2.025826 1.063886 9 1 0 -0.693052 -2.471423 -0.361887 10 1 0 0.370195 -2.262298 1.831785 11 8 0 2.739453 0.210755 -0.155542 12 16 0 1.396253 0.425804 -0.790428 13 8 0 0.572681 -1.047868 -1.082388 14 6 0 -2.803435 -0.809445 -0.400623 15 1 0 -3.092276 -1.830333 -0.620585 16 1 0 -3.642848 -0.125437 -0.415727 17 6 0 -1.821691 2.043157 -0.043278 18 1 0 -2.858715 2.018879 -0.355434 19 1 0 -1.476221 3.043277 0.161186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6852740 0.9707655 0.8484076 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2929785619 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005636 0.000339 0.001462 Ang= -0.67 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) = -0.217681061194E-01 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 0.9994 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 -0.015018156 0.027016989 0.006893931 2 6 0.030152120 -0.039677563 -0.029767083 3 6 -0.005447283 0.012407668 0.020868568 4 6 -0.006974002 0.000607937 -0.005835097 5 6 0.020959227 0.004651835 0.010311360 6 6 -0.002990116 0.000235313 -0.015791509 7 1 0.001761156 -0.005722484 -0.001078355 8 1 -0.006595493 -0.000576026 -0.000043864 9 1 -0.000745332 -0.004231286 -0.004729187 10 1 0.002330224 -0.000765317 0.003425579 11 8 -0.030942958 0.009377488 -0.018489313 12 16 0.014641955 -0.010855126 0.027105217 13 8 -0.002274450 0.006050242 0.010946609 14 6 0.001257869 0.002601404 -0.000063087 15 1 0.000505829 0.000673875 0.001494830 16 1 0.001120303 -0.000109005 -0.000282199 17 6 -0.004764455 -0.002420359 -0.002574851 18 1 0.002179720 0.000665619 -0.003173407 19 1 0.000843841 0.000068794 0.000781861 ------------------------------------------------------------------- Cartesian Forces: Max 0.039677563 RMS 0.012368571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037168308 RMS 0.005500008 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -7.88D-03 DEPred=-5.87D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 2.3106D+00 1.2224D+00 Trust test= 1.34D+00 RLast= 4.07D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00884 0.01301 0.01589 0.01807 0.02035 Eigenvalues --- 0.02213 0.02310 0.02797 0.02834 0.02880 Eigenvalues --- 0.02890 0.03196 0.04687 0.05305 0.06607 Eigenvalues --- 0.07432 0.08062 0.08369 0.11148 0.12558 Eigenvalues --- 0.13366 0.14706 0.15942 0.15998 0.16000 Eigenvalues --- 0.16001 0.16010 0.16095 0.18101 0.18892 Eigenvalues --- 0.21081 0.24887 0.25046 0.30379 0.31729 Eigenvalues --- 0.34194 0.34618 0.34678 0.35132 0.35354 Eigenvalues --- 0.35852 0.35894 0.36079 0.36085 0.40482 Eigenvalues --- 0.47744 0.51717 0.57208 0.58301 0.64224 Eigenvalues --- 1.07329 RFO step: Lambda=-1.08539293D-02 EMin= 8.83689406D-03 Quartic linear search produced a step of 0.62577. Iteration 1 RMS(Cart)= 0.03651458 RMS(Int)= 0.00288352 Iteration 2 RMS(Cart)= 0.00314178 RMS(Int)= 0.00172797 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00172796 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00172796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87644 -0.01756 0.02307 -0.04344 -0.01905 2.85740 R2 2.52554 0.00019 -0.00769 0.02745 0.02097 2.54652 R3 2.05395 -0.00092 -0.00169 -0.00221 -0.00390 2.05005 R4 2.82318 -0.00148 0.00582 0.01006 0.01625 2.83943 R5 2.06895 -0.00291 -0.00192 0.00423 0.00232 2.07127 R6 3.77123 -0.01781 -0.13656 -0.07818 -0.21507 3.55616 R7 2.79183 -0.00153 -0.00106 0.01069 0.01051 2.80233 R8 2.53248 -0.00046 -0.00106 -0.00363 -0.00469 2.52779 R9 2.85364 0.00575 0.01483 0.01047 0.02573 2.87936 R10 2.52658 -0.00367 -0.00124 -0.00393 -0.00518 2.52141 R11 2.88900 -0.01095 0.02367 -0.04316 -0.01978 2.86922 R12 2.06654 0.00581 0.00569 0.01411 0.01980 2.08634 R13 2.77476 -0.01084 -0.04637 0.07064 0.02336 2.79812 R14 2.03127 0.00214 -0.00075 0.00772 0.00697 2.03824 R15 2.83680 -0.03717 0.01063 -0.04109 -0.03046 2.80634 R16 3.23757 -0.01154 0.07213 -0.01626 0.05373 3.29130 R17 2.04756 -0.00128 -0.00040 -0.00313 -0.00354 2.04403 R18 2.04642 -0.00092 -0.00060 -0.00239 -0.00299 2.04343 R19 2.04706 -0.00094 0.00049 -0.00292 -0.00244 2.04462 R20 2.03652 0.00062 -0.00030 0.00201 0.00172 2.03824 A1 2.06919 -0.00152 -0.01312 -0.02162 -0.03586 2.03333 A2 1.98394 0.00637 0.00306 0.05485 0.05673 2.04067 A3 2.22789 -0.00457 0.01013 -0.02786 -0.01883 2.20906 A4 1.98394 0.00380 -0.01347 0.00011 -0.02443 1.95951 A5 2.00795 -0.00135 -0.01893 -0.00406 -0.02989 1.97806 A6 1.65808 0.00530 0.03587 0.07733 0.11514 1.77323 A7 2.10248 -0.00667 -0.00840 -0.06005 -0.07213 2.03035 A8 1.73504 0.00234 0.03172 0.02394 0.05615 1.79119 A9 1.88834 0.00016 0.00384 0.00864 0.01295 1.90129 A10 2.01602 -0.00406 -0.00975 -0.02201 -0.03324 1.98278 A11 2.08231 0.00726 0.00993 0.03475 0.04437 2.12667 A12 2.17793 -0.00281 0.00081 -0.00598 -0.00559 2.17234 A13 1.96272 -0.00290 -0.00566 0.00277 -0.00318 1.95954 A14 2.20358 -0.00180 0.00012 -0.01153 -0.01129 2.19228 A15 2.11677 0.00470 0.00551 0.00874 0.01439 2.13116 A16 1.88673 0.00021 -0.02582 0.02556 -0.00383 1.88290 A17 2.01993 -0.00064 -0.00916 0.00670 -0.00343 2.01650 A18 1.86604 -0.00154 0.03003 -0.03776 -0.00554 1.86050 A19 1.98240 0.00104 -0.01941 0.03038 0.01150 1.99389 A20 1.87818 0.00150 0.02387 -0.00209 0.02185 1.90003 A21 1.82121 -0.00060 0.01208 -0.03091 -0.01990 1.80130 A22 2.01433 -0.00051 -0.00411 0.00657 0.00104 2.01536 A23 2.23315 -0.00344 0.00971 -0.03098 -0.02058 2.21257 A24 2.03376 0.00389 -0.00485 0.02450 0.02027 2.05403 A25 1.79650 0.00305 0.00604 0.03857 0.04543 1.84193 A26 1.70191 -0.00072 0.01601 -0.00917 0.00594 1.70785 A27 1.95948 -0.00131 -0.04323 0.01939 -0.02445 1.93503 A28 2.03246 0.00165 -0.03345 0.00400 -0.03082 2.00164 A29 2.15549 -0.00015 -0.00045 -0.00120 -0.00165 2.15383 A30 2.16095 -0.00047 0.00063 -0.00234 -0.00172 2.15923 A31 1.96671 0.00062 -0.00017 0.00357 0.00340 1.97012 A32 2.14988 0.00067 0.00057 0.00277 0.00308 2.15296 A33 2.16953 -0.00120 0.00067 -0.00729 -0.00687 2.16266 A34 1.96314 0.00062 0.00025 0.00433 0.00432 1.96746 D1 0.65092 0.00872 0.06035 0.10667 0.16505 0.81597 D2 -3.10722 0.00026 -0.00882 -0.00682 -0.01565 -3.12287 D3 -1.13920 0.00293 0.01031 0.04389 0.05313 -1.08607 D4 -2.42539 0.00468 0.05889 0.02697 0.08360 -2.34179 D5 0.09965 -0.00377 -0.01029 -0.08652 -0.09711 0.00255 D6 2.06767 -0.00111 0.00885 -0.03581 -0.02832 2.03935 D7 0.10215 -0.00270 -0.01254 -0.07183 -0.08324 0.01891 D8 -3.10939 -0.00356 -0.00106 -0.06899 -0.06788 3.10591 D9 -3.11498 0.00245 -0.01134 0.02387 0.01025 -3.10473 D10 -0.04333 0.00159 0.00014 0.02671 0.02561 -0.01772 D11 -0.53735 -0.00667 -0.05169 -0.10684 -0.15678 -0.69413 D12 2.48408 -0.00352 -0.04355 -0.04905 -0.09078 2.39330 D13 -3.02573 -0.00006 0.02505 -0.00987 0.01268 -3.01304 D14 -0.00430 0.00309 0.03319 0.04793 0.07868 0.07438 D15 1.20340 0.00129 0.00066 -0.00899 -0.00691 1.19649 D16 -2.05836 0.00444 0.00880 0.04881 0.05909 -1.99926 D17 -0.91938 0.00084 0.03119 -0.05028 -0.01817 -0.93754 D18 1.08760 0.00000 -0.00790 -0.02294 -0.03016 1.05744 D19 -2.92695 -0.00467 0.03426 -0.07186 -0.03974 -2.96669 D20 -0.91998 -0.00551 -0.00484 -0.04452 -0.05173 -0.97170 D21 1.14764 0.00165 0.02614 -0.01974 0.00679 1.15443 D22 -3.12856 0.00081 -0.01296 0.00760 -0.00520 -3.13377 D23 -0.27475 0.00265 0.00010 0.08542 0.08466 -0.19009 D24 2.85095 0.00275 -0.00322 0.08392 0.07946 2.93041 D25 2.99447 -0.00147 -0.00925 0.02096 0.01284 3.00731 D26 -0.16302 -0.00136 -0.01257 0.01947 0.00764 -0.15538 D27 -2.98355 -0.00497 -0.02583 -0.06536 -0.09167 -3.07522 D28 0.11707 -0.00206 0.00457 -0.07126 -0.06717 0.04989 D29 0.02592 -0.00151 -0.01765 -0.00259 -0.01976 0.00617 D30 3.12654 0.00141 0.01275 -0.00849 0.00474 3.13128 D31 0.99563 0.00043 0.04027 -0.05037 -0.01173 0.98390 D32 -3.04188 0.00153 -0.02072 0.01913 -0.00211 -3.04399 D33 -1.02203 -0.00064 0.00933 -0.04137 -0.03240 -1.05443 D34 -2.13097 0.00039 0.04344 -0.04875 -0.00648 -2.13745 D35 0.11470 0.00149 -0.01755 0.02075 0.00315 0.11785 D36 2.13456 -0.00067 0.01249 -0.03975 -0.02714 2.10741 D37 3.10173 0.00090 0.00426 0.01931 0.02383 3.12556 D38 -0.03008 0.00038 0.00258 0.01419 0.01703 -0.01305 D39 -0.05704 0.00094 0.00060 0.01762 0.01796 -0.03908 D40 3.09433 0.00042 -0.00108 0.01250 0.01117 3.10550 D41 -0.92428 -0.00097 -0.03338 0.04336 0.01173 -0.91256 D42 2.27894 0.00008 -0.04426 0.04311 -0.00053 2.27841 D43 3.09215 -0.00111 0.02097 -0.01120 0.01049 3.10265 D44 0.01219 -0.00007 0.01008 -0.01145 -0.00176 0.01043 D45 1.08542 -0.00189 0.00142 0.01113 0.01448 1.09990 D46 -1.99454 -0.00085 -0.00946 0.01087 0.00223 -1.99231 D47 1.15970 0.00182 -0.01801 -0.00436 -0.02235 1.13735 D48 -0.86366 0.00160 -0.01350 -0.01404 -0.02588 -0.88955 D49 -2.97484 -0.00002 -0.00844 -0.03199 -0.03923 -3.01407 D50 -0.16650 0.00037 0.01208 0.02951 0.04153 -0.12497 D51 1.70682 0.00307 0.01564 0.07328 0.08797 1.79479 Item Value Threshold Converged? Maximum Force 0.037168 0.000450 NO RMS Force 0.005500 0.000300 NO Maximum Displacement 0.155394 0.001800 NO RMS Displacement 0.036533 0.001200 NO Predicted change in Energy=-8.510981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695352 -0.753125 -0.057696 2 6 0 -0.868583 0.499055 -0.887387 3 6 0 -2.233686 0.585850 -1.509200 4 6 0 -2.740336 -0.713532 -2.013183 5 6 0 -1.660433 -1.788363 -2.026959 6 6 0 -1.103680 -1.907941 -0.619464 7 1 0 -0.242112 -0.635172 0.920841 8 1 0 -0.502971 1.404170 -0.388929 9 1 0 -1.952649 -2.750823 -2.482137 10 1 0 -1.030256 -2.895386 -0.191774 11 8 0 1.561922 -0.215120 -1.796372 12 16 0 0.234384 0.128522 -2.366403 13 8 0 -0.589483 -1.300472 -2.925569 14 6 0 -3.993892 -0.962780 -2.396264 15 1 0 -4.321976 -1.922341 -2.772531 16 1 0 -4.787691 -0.229099 -2.366593 17 6 0 -2.928051 1.728954 -1.530923 18 1 0 -3.935428 1.805819 -1.918143 19 1 0 -2.553987 2.667517 -1.153395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512069 0.000000 3 C 2.503236 1.502561 0.000000 4 C 2.829745 2.498247 1.482931 0.000000 5 C 2.425097 2.675430 2.496713 1.523693 0.000000 6 C 1.347559 2.433245 2.878808 2.459209 1.518326 7 H 1.084838 2.224551 3.370810 3.854317 3.468574 8 H 2.191038 1.096069 2.218114 3.482623 3.770295 9 H 3.383713 3.778907 3.486973 2.234038 1.104042 10 H 2.172423 3.468753 3.911887 3.316985 2.233948 11 O 2.899608 2.691404 3.889815 4.336455 3.593304 12 S 2.640424 1.881840 2.652418 3.111716 2.716616 13 O 2.921556 2.733199 2.875363 2.408965 1.480700 14 C 4.048855 3.765797 2.506684 1.334271 2.502599 15 H 4.678653 4.619831 3.499711 2.130590 2.767243 16 H 4.727880 4.251783 2.814641 2.133362 3.510896 17 C 3.649117 2.483585 1.337647 2.496707 3.771527 18 H 4.528526 3.489359 2.133421 2.790055 4.255066 19 H 4.044239 2.759270 2.136008 3.493630 4.627787 6 7 8 9 10 6 C 0.000000 7 H 2.175954 0.000000 8 H 3.374029 2.437717 0.000000 9 H 2.213764 4.356854 4.873095 0.000000 10 H 1.078591 2.639630 4.336252 2.473352 0.000000 11 O 3.369894 3.288500 2.977714 4.387741 4.059303 12 S 2.998231 3.408263 2.466045 3.617615 3.933490 13 O 2.439577 3.918949 3.709058 2.039209 3.195569 14 C 3.521885 5.018602 4.671015 2.714985 4.168678 15 H 3.872123 5.651821 5.597502 2.526741 4.294478 16 H 4.409411 5.624447 4.993751 3.796038 5.094825 17 C 4.169663 4.337569 2.700120 4.682373 5.174888 18 H 4.847409 5.259168 3.779098 5.001249 5.789793 19 H 4.829419 4.533760 2.527275 5.611201 5.847423 11 12 13 14 15 11 O 0.000000 12 S 1.485053 0.000000 13 O 2.661131 1.741679 0.000000 14 C 5.637901 4.366938 3.461820 0.000000 15 H 6.203849 5.013122 3.787036 1.081653 0.000000 16 H 6.375180 5.034791 4.368665 1.081335 1.802427 17 C 4.899973 3.641484 4.073248 3.021633 4.100801 18 H 5.858317 4.516813 4.675392 2.810189 3.844292 19 H 5.065938 3.961427 4.769152 4.098428 5.178241 16 17 18 19 16 H 0.000000 17 C 2.826761 0.000000 18 H 2.251300 1.081969 0.000000 19 H 3.853786 1.078588 1.798817 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 0.576415 -0.150162 1.684778 2 6 0 0.328411 0.978909 0.710076 3 6 0 -1.061819 0.944948 0.141045 4 6 0 -1.542571 -0.422801 -0.170760 5 6 0 -0.427709 -1.458514 -0.093155 6 6 0 0.186659 -1.379210 1.293055 7 1 0 1.062712 0.106220 2.620009 8 1 0 0.681648 1.951037 1.072784 9 1 0 -0.704009 -2.479762 -0.408782 10 1 0 0.310397 -2.300652 1.839856 11 8 0 2.745179 0.224502 -0.203029 12 16 0 1.385634 0.452908 -0.755162 13 8 0 0.590414 -1.059674 -1.091565 14 6 0 -2.800656 -0.755799 -0.465065 15 1 0 -3.109834 -1.765034 -0.701340 16 1 0 -3.617461 -0.047854 -0.495540 17 6 0 -1.795371 2.054982 0.003104 18 1 0 -2.818970 2.051868 -0.347455 19 1 0 -1.439505 3.044906 0.241351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6757644 0.9739260 0.8519750 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3479835161 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.010353 0.003185 0.004048 Ang= -1.33 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) = -0.304116875541E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008640934 0.003070598 -0.005017818 2 6 0.007686225 -0.018105721 -0.005531054 3 6 -0.003932872 0.003468365 0.009026989 4 6 0.000171604 -0.001161638 -0.003224880 5 6 0.017178622 0.006874237 -0.003273761 6 6 0.002671704 0.008345157 -0.005191039 7 1 -0.000266657 -0.002329486 -0.001012509 8 1 -0.002723451 0.003304283 0.002394124 9 1 -0.000111203 0.000442618 -0.001529671 10 1 0.000526286 0.000606982 0.001941128 11 8 -0.020862003 0.005097723 -0.009947484 12 16 0.013886639 -0.017349466 0.001299501 13 8 -0.007616600 0.007879874 0.021685459 14 6 0.000823229 0.000378409 -0.000165075 15 1 0.000049468 -0.000067354 0.000462915 16 1 0.000174053 0.000240480 -0.000231351 17 6 -0.000360294 -0.001159339 -0.000871375 18 1 0.001006097 0.000236367 -0.001335695 19 1 0.000340090 0.000227911 0.000521597 ------------------------------------------------------------------- Cartesian Forces: Max 0.021685459 RMS 0.007002096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023647148 RMS 0.004007879 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -8.64D-03 DEPred=-8.51D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 2.3106D+00 1.4748D+00 Trust test= 1.02D+00 RLast= 4.92D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00883 0.01325 0.01618 0.01786 0.02075 Eigenvalues --- 0.02331 0.02453 0.02827 0.02844 0.02889 Eigenvalues --- 0.03052 0.03168 0.04894 0.05543 0.06784 Eigenvalues --- 0.06936 0.08034 0.09753 0.11141 0.11713 Eigenvalues --- 0.13368 0.14490 0.15696 0.15995 0.16000 Eigenvalues --- 0.16000 0.16005 0.16021 0.17712 0.18688 Eigenvalues --- 0.21084 0.24976 0.25134 0.30067 0.31995 Eigenvalues --- 0.34086 0.34407 0.34677 0.34986 0.35443 Eigenvalues --- 0.35861 0.35908 0.36075 0.36086 0.40233 Eigenvalues --- 0.48150 0.49561 0.57274 0.57729 0.61544 Eigenvalues --- 0.97470 RFO step: Lambda=-6.00119639D-03 EMin= 8.82802762D-03 Quartic linear search produced a step of 0.20587. Iteration 1 RMS(Cart)= 0.03153593 RMS(Int)= 0.00095441 Iteration 2 RMS(Cart)= 0.00092246 RMS(Int)= 0.00068192 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00068192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85740 -0.00955 -0.00392 -0.02325 -0.02691 2.83049 R2 2.54652 -0.01036 0.00432 -0.01604 -0.01187 2.53464 R3 2.05005 -0.00128 -0.00080 -0.00412 -0.00492 2.04512 R4 2.83943 -0.00150 0.00335 0.00539 0.00875 2.84818 R5 2.07127 0.00291 0.00048 0.01405 0.01453 2.08580 R6 3.55616 -0.00043 -0.04428 0.04933 0.00497 3.56113 R7 2.80233 -0.00228 0.00216 0.00490 0.00748 2.80981 R8 2.52779 -0.00108 -0.00097 -0.00349 -0.00446 2.52333 R9 2.87936 -0.00136 0.00530 0.01407 0.01972 2.89908 R10 2.52141 -0.00111 -0.00107 -0.00318 -0.00424 2.51716 R11 2.86922 -0.00697 -0.00407 -0.01036 -0.01483 2.85439 R12 2.08634 0.00027 0.00408 0.01093 0.01501 2.10134 R13 2.79812 -0.01959 0.00481 -0.11259 -0.10787 2.69024 R14 2.03824 0.00025 0.00143 0.00510 0.00653 2.04477 R15 2.80634 -0.02365 -0.00627 -0.03173 -0.03800 2.76835 R16 3.29130 -0.01611 0.01106 -0.03198 -0.02121 3.27009 R17 2.04403 -0.00012 -0.00073 -0.00114 -0.00187 2.04216 R18 2.04343 0.00003 -0.00062 -0.00044 -0.00106 2.04237 R19 2.04462 -0.00044 -0.00050 -0.00178 -0.00228 2.04235 R20 2.03824 0.00050 0.00035 0.00247 0.00283 2.04106 A1 2.03333 0.00020 -0.00738 -0.00448 -0.01232 2.02100 A2 2.04067 0.00211 0.01168 0.01925 0.03071 2.07138 A3 2.20906 -0.00234 -0.00388 -0.01477 -0.01880 2.19026 A4 1.95951 0.00147 -0.00503 -0.00995 -0.01847 1.94104 A5 1.97806 -0.00003 -0.00615 -0.00093 -0.01131 1.96675 A6 1.77323 0.00039 0.02370 0.02830 0.05226 1.82549 A7 2.03035 -0.00340 -0.01485 -0.03961 -0.05559 1.97476 A8 1.79119 -0.00005 0.01156 0.00766 0.01943 1.81063 A9 1.90129 0.00228 0.00267 0.02864 0.03162 1.93291 A10 1.98278 -0.00287 -0.00684 -0.01209 -0.02007 1.96272 A11 2.12667 0.00171 0.00913 0.00817 0.01716 2.14383 A12 2.17234 0.00124 -0.00115 0.00555 0.00426 2.17660 A13 1.95954 -0.00205 -0.00065 -0.01094 -0.01186 1.94769 A14 2.19228 0.00061 -0.00233 -0.00037 -0.00257 2.18971 A15 2.13116 0.00144 0.00296 0.01134 0.01444 2.14560 A16 1.88290 0.00103 -0.00079 -0.00520 -0.00665 1.87625 A17 2.01650 -0.00159 -0.00071 -0.01538 -0.01582 2.00067 A18 1.86050 0.00032 -0.00114 0.00344 0.00247 1.86297 A19 1.99389 0.00098 0.00237 0.00589 0.00847 2.00236 A20 1.90003 -0.00044 0.00450 0.01841 0.02293 1.92295 A21 1.80130 -0.00039 -0.00410 -0.00457 -0.00905 1.79226 A22 2.01536 0.00020 0.00021 -0.00480 -0.00545 2.00991 A23 2.21257 -0.00223 -0.00424 -0.01705 -0.02095 2.19162 A24 2.05403 0.00201 0.00417 0.02261 0.02714 2.08117 A25 1.84193 0.00185 0.00935 0.01549 0.02481 1.86674 A26 1.70785 -0.00440 0.00122 -0.04291 -0.04189 1.66597 A27 1.93503 -0.00067 -0.00503 -0.00078 -0.00524 1.92979 A28 2.00164 0.00697 -0.00635 0.04933 0.04290 2.04454 A29 2.15383 -0.00004 -0.00034 -0.00060 -0.00094 2.15290 A30 2.15923 -0.00018 -0.00035 -0.00161 -0.00196 2.15727 A31 1.97012 0.00021 0.00070 0.00220 0.00290 1.97302 A32 2.15296 0.00013 0.00063 0.00154 0.00196 2.15492 A33 2.16266 -0.00039 -0.00141 -0.00382 -0.00544 2.15722 A34 1.96746 0.00027 0.00089 0.00270 0.00338 1.97085 D1 0.81597 0.00349 0.03398 0.04493 0.07825 0.89422 D2 -3.12287 -0.00007 -0.00322 -0.02436 -0.02750 3.13281 D3 -1.08607 0.00283 0.01094 0.02552 0.03656 -1.04951 D4 -2.34179 0.00173 0.01721 0.04470 0.06091 -2.28089 D5 0.00255 -0.00183 -0.01999 -0.02459 -0.04485 -0.04230 D6 2.03935 0.00107 -0.00583 0.02528 0.01922 2.05857 D7 0.01891 -0.00097 -0.01714 -0.00768 -0.02449 -0.00558 D8 3.10591 -0.00119 -0.01397 0.00992 -0.00383 3.10208 D9 -3.10473 0.00094 0.00211 -0.00780 -0.00633 -3.11106 D10 -0.01772 0.00071 0.00527 0.00981 0.01433 -0.00340 D11 -0.69413 -0.00221 -0.03228 -0.04999 -0.08125 -0.77538 D12 2.39330 -0.00039 -0.01869 -0.01794 -0.03567 2.35763 D13 -3.01304 -0.00026 0.00261 0.00223 0.00339 -3.00966 D14 0.07438 0.00156 0.01620 0.03428 0.04897 0.12335 D15 1.19649 -0.00124 -0.00142 -0.01748 -0.01868 1.17781 D16 -1.99926 0.00058 0.01217 0.01457 0.02690 -1.97236 D17 -0.93754 0.00026 -0.00374 -0.00796 -0.01141 -0.94895 D18 1.05744 -0.00156 -0.00621 -0.02027 -0.02618 1.03126 D19 -2.96669 -0.00145 -0.00818 -0.00976 -0.01825 -2.98493 D20 -0.97170 -0.00327 -0.01065 -0.02206 -0.03302 -1.00472 D21 1.15443 0.00141 0.00140 0.01792 0.01990 1.17434 D22 -3.13377 -0.00041 -0.00107 0.00562 0.00513 -3.12864 D23 -0.19009 0.00137 0.01743 0.02850 0.04529 -0.14480 D24 2.93041 0.00126 0.01636 0.03036 0.04603 2.97643 D25 3.00731 -0.00052 0.00264 -0.00459 -0.00174 3.00557 D26 -0.15538 -0.00062 0.00157 -0.00273 -0.00101 -0.15639 D27 -3.07522 -0.00234 -0.01887 -0.04687 -0.06608 -3.14130 D28 0.04989 -0.00120 -0.01383 -0.01260 -0.02676 0.02313 D29 0.00617 -0.00044 -0.00407 -0.01179 -0.01552 -0.00935 D30 3.13128 0.00070 0.00098 0.02248 0.02379 -3.12811 D31 0.98390 -0.00042 -0.00242 0.00227 -0.00055 0.98335 D32 -3.04399 0.00055 -0.00043 -0.00663 -0.00728 -3.05127 D33 -1.05443 -0.00058 -0.00667 -0.01830 -0.02516 -1.07959 D34 -2.13745 -0.00031 -0.00133 0.00064 -0.00104 -2.13849 D35 0.11785 0.00066 0.00065 -0.00827 -0.00777 0.11008 D36 2.10741 -0.00047 -0.00559 -0.01994 -0.02565 2.08176 D37 3.12556 0.00045 0.00491 0.01503 0.01996 -3.13766 D38 -0.01305 0.00035 0.00351 0.01589 0.01943 0.00638 D39 -0.03908 0.00030 0.00370 0.01679 0.02045 -0.01863 D40 3.10550 0.00020 0.00230 0.01765 0.01992 3.12542 D41 -0.91256 -0.00112 0.00241 -0.01807 -0.01529 -0.92785 D42 2.27841 -0.00078 -0.00011 -0.03277 -0.03304 2.24538 D43 3.10265 -0.00063 0.00216 0.00255 0.00509 3.10774 D44 0.01043 -0.00030 -0.00036 -0.01215 -0.01266 -0.00223 D45 1.09990 -0.00043 0.00298 -0.00723 -0.00399 1.09592 D46 -1.99231 -0.00009 0.00046 -0.02194 -0.02174 -2.01405 D47 1.13735 0.00190 -0.00460 0.00482 -0.00027 1.13708 D48 -0.88955 0.00074 -0.00533 -0.00011 -0.00546 -0.89500 D49 -3.01407 0.00003 -0.00808 -0.01343 -0.02161 -3.03568 D50 -0.12497 0.00078 0.00855 0.01340 0.02179 -0.10318 D51 1.79479 0.00063 0.01811 0.01078 0.02905 1.82384 Item Value Threshold Converged? Maximum Force 0.023647 0.000450 NO RMS Force 0.004008 0.000300 NO Maximum Displacement 0.197790 0.001800 NO RMS Displacement 0.031652 0.001200 NO Predicted change in Energy=-3.536469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714773 -0.745490 -0.047418 2 6 0 -0.851788 0.474692 -0.905252 3 6 0 -2.239583 0.581927 -1.483310 4 6 0 -2.736638 -0.716040 -2.011570 5 6 0 -1.633868 -1.782531 -2.017956 6 6 0 -1.106945 -1.899551 -0.607208 7 1 0 -0.287722 -0.639964 0.941379 8 1 0 -0.523285 1.394987 -0.392007 9 1 0 -1.925238 -2.747634 -2.487197 10 1 0 -1.045196 -2.876117 -0.145329 11 8 0 1.566709 -0.208543 -1.901038 12 16 0 0.232438 0.124072 -2.406166 13 8 0 -0.610355 -1.308848 -2.886705 14 6 0 -3.982861 -0.960526 -2.413374 15 1 0 -4.308522 -1.920013 -2.789092 16 1 0 -4.771478 -0.221626 -2.399893 17 6 0 -2.931098 1.724098 -1.498894 18 1 0 -3.926554 1.812573 -1.910342 19 1 0 -2.547501 2.660267 -1.120712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497830 0.000000 3 C 2.479691 1.507191 0.000000 4 C 2.818989 2.488863 1.486889 0.000000 5 C 2.408986 2.635302 2.498679 1.534127 0.000000 6 C 1.341276 2.406442 2.864988 2.455368 1.510481 7 H 1.082233 2.229501 3.343935 3.837041 3.446046 8 H 2.176477 1.103757 2.190363 3.460976 3.738145 9 H 3.380285 3.746763 3.491787 2.238743 1.111983 10 H 2.158318 3.441338 3.895487 3.318096 2.247041 11 O 2.988206 2.703244 3.909885 4.334578 3.568586 12 S 2.686454 1.884469 2.678093 3.110773 2.696097 13 O 2.896519 2.676838 2.863377 2.374524 1.423615 14 C 4.040346 3.760040 2.506631 1.332026 2.519884 15 H 4.670259 4.607871 3.499325 2.127184 2.786992 16 H 4.718626 4.252385 2.810038 2.129745 3.525180 17 C 3.621843 2.497390 1.335287 2.500984 3.774742 18 H 4.508848 3.500617 2.131365 2.796431 4.265297 19 H 4.013730 2.774635 2.132085 3.496976 4.623659 6 7 8 9 10 6 C 0.000000 7 H 2.157732 0.000000 8 H 3.352753 2.444266 0.000000 9 H 2.218830 4.344982 4.849392 0.000000 10 H 1.082047 2.599054 4.309939 2.505059 0.000000 11 O 3.417884 3.421166 3.035879 4.357093 4.125592 12 S 3.020802 3.472805 2.498636 3.592885 3.967979 13 O 2.406582 3.899452 3.679922 1.989630 3.187563 14 C 3.523478 5.001118 4.647907 2.726356 4.176528 15 H 3.874420 5.632209 5.573443 2.540894 4.307309 16 H 4.411117 5.607422 4.969124 3.806497 5.100446 17 C 4.153730 4.304784 2.670408 4.688804 5.152741 18 H 4.840270 5.233388 3.749928 5.013334 5.779386 19 H 4.809451 4.500038 2.495876 5.612476 5.818920 11 12 13 14 15 11 O 0.000000 12 S 1.464946 0.000000 13 O 2.630935 1.730456 0.000000 14 C 5.623673 4.352603 3.423327 0.000000 15 H 6.183535 4.994520 3.749598 1.080664 0.000000 16 H 6.357802 5.015847 4.328277 1.080774 1.802865 17 C 4.911934 3.659397 4.063327 3.024845 4.103834 18 H 5.853284 4.515982 4.657652 2.818917 3.853609 19 H 5.075993 3.976523 4.756589 4.103824 5.183016 16 17 18 19 16 H 0.000000 17 C 2.825710 0.000000 18 H 2.256440 1.080763 0.000000 19 H 3.858456 1.080083 1.801080 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 0.522281 -0.142435 1.714228 2 6 0 0.326182 0.954811 0.713682 3 6 0 -1.074266 0.941142 0.156741 4 6 0 -1.532537 -0.429129 -0.194234 5 6 0 -0.391830 -1.449746 -0.090917 6 6 0 0.163014 -1.370417 1.311725 7 1 0 0.962006 0.101081 2.672649 8 1 0 0.629573 1.942997 1.100621 9 1 0 -0.655730 -2.475559 -0.429402 10 1 0 0.268254 -2.278477 1.890670 11 8 0 2.750668 0.234622 -0.240636 12 16 0 1.396716 0.455406 -0.754574 13 8 0 0.598729 -1.054452 -1.033899 14 6 0 -2.775677 -0.764534 -0.535406 15 1 0 -3.072450 -1.774188 -0.781090 16 1 0 -3.590404 -0.057117 -0.597475 17 6 0 -1.807191 2.048048 0.013319 18 1 0 -2.812090 2.050102 -0.384452 19 1 0 -1.451636 3.036867 0.263117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6739399 0.9732259 0.8565181 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9463903241 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000025 0.005463 -0.001958 Ang= 0.66 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) = -0.332326917263E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279595 0.001759465 -0.002131425 2 6 0.002192975 0.000592953 -0.000423245 3 6 -0.000265509 -0.002832597 0.000609737 4 6 0.001246407 0.000405271 0.000811528 5 6 -0.008157773 -0.003256623 0.003946867 6 6 0.000945259 -0.002447214 0.000332680 7 1 0.000314069 0.000174427 0.000337193 8 1 0.000861644 0.000798877 -0.000413961 9 1 -0.001267654 0.000588153 0.001234038 10 1 -0.000533135 0.000785555 -0.000638394 11 8 -0.007766111 0.002263541 -0.003073823 12 16 -0.001695123 -0.010313763 0.004507405 13 8 0.013804195 0.011195167 -0.003751423 14 6 0.000265420 -0.000609296 -0.000500538 15 1 -0.000178129 -0.000338314 -0.000139541 16 1 -0.000293875 0.000209310 -0.000016876 17 6 0.001487940 0.001333942 -0.001810465 18 1 -0.000104554 -0.000103796 0.000275287 19 1 -0.000576453 -0.000205059 0.000844956 ------------------------------------------------------------------- Cartesian Forces: Max 0.013804195 RMS 0.003438835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009813999 RMS 0.001767037 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.82D-03 DEPred=-3.54D-03 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 2.4803D+00 8.4025D-01 Trust test= 7.98D-01 RLast= 2.80D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.01314 0.01603 0.01839 0.02082 Eigenvalues --- 0.02352 0.02478 0.02827 0.02862 0.02889 Eigenvalues --- 0.03180 0.03533 0.05008 0.05479 0.06519 Eigenvalues --- 0.07207 0.07901 0.10093 0.10800 0.11590 Eigenvalues --- 0.13510 0.14175 0.15932 0.15998 0.16000 Eigenvalues --- 0.16002 0.16005 0.16070 0.18274 0.20871 Eigenvalues --- 0.22508 0.25034 0.25443 0.29668 0.31797 Eigenvalues --- 0.33382 0.34329 0.34678 0.34807 0.35394 Eigenvalues --- 0.35857 0.35900 0.36075 0.36085 0.40014 Eigenvalues --- 0.47138 0.49757 0.55257 0.57348 0.61009 Eigenvalues --- 0.93797 RFO step: Lambda=-1.39910837D-03 EMin= 8.80122288D-03 Quartic linear search produced a step of -0.13765. Iteration 1 RMS(Cart)= 0.02333348 RMS(Int)= 0.00034543 Iteration 2 RMS(Cart)= 0.00046143 RMS(Int)= 0.00010697 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83049 -0.00137 0.00370 -0.02425 -0.02050 2.80999 R2 2.53464 0.00122 0.00163 0.00253 0.00431 2.53895 R3 2.04512 0.00045 0.00068 0.00034 0.00101 2.04614 R4 2.84818 -0.00041 -0.00120 -0.00079 -0.00196 2.84622 R5 2.08580 0.00073 -0.00200 0.00673 0.00473 2.09053 R6 3.56113 -0.00394 -0.00068 0.00688 0.00625 3.56738 R7 2.80981 -0.00037 -0.00103 0.00136 0.00027 2.81008 R8 2.52333 0.00047 0.00061 -0.00057 0.00005 2.52337 R9 2.89908 -0.00143 -0.00271 -0.00619 -0.00898 2.89010 R10 2.51716 0.00053 0.00058 0.00103 0.00161 2.51878 R11 2.85439 -0.00020 0.00204 -0.02413 -0.02200 2.83239 R12 2.10134 -0.00070 -0.00207 -0.00170 -0.00377 2.09758 R13 2.69024 0.00981 0.01485 0.04959 0.06433 2.75457 R14 2.04477 -0.00101 -0.00090 -0.00027 -0.00117 2.04360 R15 2.76835 -0.00865 0.00523 -0.02503 -0.01980 2.74855 R16 3.27009 -0.00948 0.00292 -0.04626 -0.04344 3.22664 R17 2.04216 0.00040 0.00026 0.00055 0.00081 2.04297 R18 2.04237 0.00036 0.00015 0.00071 0.00085 2.04322 R19 2.04235 -0.00002 0.00031 -0.00106 -0.00075 2.04160 R20 2.04106 -0.00009 -0.00039 0.00057 0.00018 2.04124 A1 2.02100 0.00037 0.00170 0.00339 0.00506 2.02607 A2 2.07138 -0.00034 -0.00423 0.01250 0.00827 2.07964 A3 2.19026 -0.00003 0.00259 -0.01627 -0.01367 2.17659 A4 1.94104 0.00012 0.00254 0.00335 0.00597 1.94701 A5 1.96675 0.00040 0.00156 0.01076 0.01279 1.97954 A6 1.82549 -0.00043 -0.00719 0.00570 -0.00149 1.82400 A7 1.97476 0.00043 0.00765 -0.01091 -0.00329 1.97147 A8 1.81063 -0.00067 -0.00268 -0.00969 -0.01227 1.79836 A9 1.93291 -0.00001 -0.00435 0.00039 -0.00413 1.92877 A10 1.96272 0.00044 0.00276 -0.00177 0.00092 1.96364 A11 2.14383 -0.00099 -0.00236 0.00140 -0.00097 2.14286 A12 2.17660 0.00055 -0.00059 0.00060 0.00000 2.17660 A13 1.94769 -0.00021 0.00163 0.00388 0.00538 1.95307 A14 2.18971 0.00109 0.00035 -0.00027 0.00014 2.18985 A15 2.14560 -0.00087 -0.00199 -0.00350 -0.00543 2.14017 A16 1.87625 0.00078 0.00092 0.02041 0.02099 1.89725 A17 2.00067 -0.00063 0.00218 -0.00296 -0.00115 1.99953 A18 1.86297 -0.00055 -0.00034 -0.02101 -0.02129 1.84168 A19 2.00236 -0.00022 -0.00117 0.01545 0.01417 2.01653 A20 1.92295 -0.00104 -0.00316 -0.01575 -0.01873 1.90423 A21 1.79226 0.00155 0.00125 -0.00175 -0.00047 1.79179 A22 2.00991 -0.00077 0.00075 0.00254 0.00332 2.01323 A23 2.19162 0.00080 0.00288 -0.01196 -0.00908 2.18254 A24 2.08117 -0.00002 -0.00374 0.00957 0.00584 2.08700 A25 1.86674 -0.00085 -0.00341 0.00373 0.00018 1.86692 A26 1.66597 0.00393 0.00577 0.00593 0.01163 1.67759 A27 1.92979 -0.00045 0.00072 0.01907 0.01960 1.94939 A28 2.04454 -0.00213 -0.00590 0.00449 -0.00161 2.04292 A29 2.15290 0.00004 0.00013 0.00021 0.00034 2.15323 A30 2.15727 0.00003 0.00027 -0.00058 -0.00031 2.15696 A31 1.97302 -0.00008 -0.00040 0.00037 -0.00003 1.97299 A32 2.15492 -0.00017 -0.00027 0.00034 0.00000 2.15492 A33 2.15722 0.00029 0.00075 -0.00046 0.00022 2.15744 A34 1.97085 -0.00010 -0.00047 0.00051 -0.00003 1.97082 D1 0.89422 -0.00064 -0.01077 0.00082 -0.00994 0.88429 D2 3.13281 0.00038 0.00379 -0.00236 0.00142 3.13423 D3 -1.04951 0.00031 -0.00503 0.00762 0.00246 -1.04705 D4 -2.28089 -0.00069 -0.00838 -0.01118 -0.01955 -2.30044 D5 -0.04230 0.00032 0.00617 -0.01436 -0.00820 -0.05049 D6 2.05857 0.00026 -0.00265 -0.00438 -0.00715 2.05141 D7 -0.00558 -0.00007 0.00337 -0.00747 -0.00414 -0.00972 D8 3.10208 0.00005 0.00053 -0.00190 -0.00134 3.10074 D9 -3.11106 0.00000 0.00087 0.00479 0.00557 -3.10549 D10 -0.00340 0.00011 -0.00197 0.01037 0.00837 0.00497 D11 -0.77538 0.00025 0.01118 -0.01533 -0.00418 -0.77956 D12 2.35763 0.00069 0.00491 0.01308 0.01793 2.37556 D13 -3.00966 -0.00075 -0.00047 -0.02384 -0.02411 -3.03377 D14 0.12335 -0.00031 -0.00674 0.00457 -0.00200 0.12135 D15 1.17781 -0.00054 0.00257 -0.01237 -0.00977 1.16805 D16 -1.97236 -0.00011 -0.00370 0.01604 0.01234 -1.96002 D17 -0.94895 -0.00053 0.00157 -0.04001 -0.03850 -0.98746 D18 1.03126 0.00025 0.00360 -0.01647 -0.01298 1.01828 D19 -2.98493 -0.00021 0.00251 -0.04202 -0.03949 -3.02443 D20 -1.00472 0.00057 0.00454 -0.01849 -0.01397 -1.01869 D21 1.17434 -0.00032 -0.00274 -0.02347 -0.02632 1.14801 D22 -3.12864 0.00046 -0.00071 0.00007 -0.00080 -3.12943 D23 -0.14480 0.00014 -0.00623 0.03591 0.02971 -0.11509 D24 2.97643 0.00035 -0.00634 0.04199 0.03568 3.01212 D25 3.00557 -0.00030 0.00024 0.00687 0.00710 3.01267 D26 -0.15639 -0.00008 0.00014 0.01295 0.01308 -0.14331 D27 -3.14130 0.00002 0.00910 -0.02248 -0.01333 3.12856 D28 0.02313 -0.00111 0.00368 -0.04486 -0.04111 -0.01798 D29 -0.00935 0.00051 0.00214 0.00945 0.01152 0.00217 D30 -3.12811 -0.00062 -0.00327 -0.01293 -0.01626 3.13881 D31 0.98335 -0.00015 0.00008 -0.03953 -0.03957 0.94378 D32 -3.05127 -0.00028 0.00100 -0.00385 -0.00289 -3.05417 D33 -1.07959 0.00095 0.00346 -0.02067 -0.01715 -1.09674 D34 -2.13849 -0.00039 0.00014 -0.04547 -0.04542 -2.18391 D35 0.11008 -0.00051 0.00107 -0.00979 -0.00875 0.10133 D36 2.08176 0.00071 0.00353 -0.02661 -0.02300 2.05876 D37 -3.13766 -0.00012 -0.00275 0.00227 -0.00046 -3.13812 D38 0.00638 -0.00012 -0.00267 0.00260 -0.00005 0.00633 D39 -0.01863 0.00013 -0.00282 0.00909 0.00625 -0.01237 D40 3.12542 0.00013 -0.00274 0.00943 0.00666 3.13208 D41 -0.92785 0.00012 0.00210 0.02257 0.02490 -0.90295 D42 2.24538 -0.00001 0.00455 0.01781 0.02257 2.26795 D43 3.10774 0.00047 -0.00070 -0.00264 -0.00349 3.10424 D44 -0.00223 0.00035 0.00174 -0.00740 -0.00582 -0.00805 D45 1.09592 -0.00065 0.00055 0.00070 0.00123 1.09715 D46 -2.01405 -0.00077 0.00299 -0.00406 -0.00109 -2.01514 D47 1.13708 -0.00033 0.00004 -0.01073 -0.01052 1.12656 D48 -0.89500 -0.00041 0.00075 -0.01498 -0.01421 -0.90921 D49 -3.03568 -0.00053 0.00298 -0.02424 -0.02123 -3.05691 D50 -0.10318 0.00026 -0.00300 0.02218 0.01910 -0.08408 D51 1.82384 0.00094 -0.00400 0.03345 0.02954 1.85338 Item Value Threshold Converged? Maximum Force 0.009814 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.097114 0.001800 NO RMS Displacement 0.023281 0.001200 NO Predicted change in Energy=-7.926126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705752 -0.744449 -0.045867 2 6 0 -0.854522 0.467646 -0.894286 3 6 0 -2.243356 0.575123 -1.467074 4 6 0 -2.739471 -0.719809 -2.003994 5 6 0 -1.654749 -1.797794 -1.986456 6 6 0 -1.104506 -1.903409 -0.596279 7 1 0 -0.257025 -0.649929 0.935000 8 1 0 -0.520230 1.396966 -0.395862 9 1 0 -1.950739 -2.757970 -2.458186 10 1 0 -1.028512 -2.873560 -0.124567 11 8 0 1.552005 -0.166588 -1.937374 12 16 0 0.207019 0.113863 -2.414702 13 8 0 -0.608508 -1.312891 -2.878091 14 6 0 -3.977286 -0.953005 -2.439886 15 1 0 -4.302857 -1.910729 -2.821372 16 1 0 -4.758178 -0.205256 -2.451284 17 6 0 -2.927614 1.721482 -1.493730 18 1 0 -3.919360 1.813770 -1.912195 19 1 0 -2.550620 2.652274 -1.095874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486985 0.000000 3 C 2.474940 1.506153 0.000000 4 C 2.823275 2.488883 1.487031 0.000000 5 C 2.403335 2.639208 2.499390 1.529373 0.000000 6 C 1.343557 2.402749 2.863282 2.460829 1.498837 7 H 1.082769 2.225368 3.349063 3.847740 3.436005 8 H 2.177745 1.106260 2.189083 3.462926 3.744812 9 H 3.379873 3.748610 3.489619 2.232150 1.109990 10 H 2.154874 3.433133 3.895072 3.331407 2.239660 11 O 3.001531 2.698455 3.895649 4.327501 3.598127 12 S 2.679782 1.887776 2.667414 3.089579 2.702594 13 O 2.890342 2.676998 2.868500 2.378403 1.457658 14 C 4.059280 3.762816 2.507599 1.332880 2.512657 15 H 4.690714 4.611002 3.500732 2.128514 2.778905 16 H 4.743302 4.256239 2.811048 2.130729 3.519021 17 C 3.621298 2.495826 1.335312 2.501133 3.774688 18 H 4.511646 3.498775 2.131049 2.796353 4.263494 19 H 4.005468 2.773082 2.132312 3.497326 4.625886 6 7 8 9 10 6 C 0.000000 7 H 2.152731 0.000000 8 H 3.357680 2.455657 0.000000 9 H 2.216547 4.338918 4.854176 0.000000 10 H 1.081426 2.581164 4.309216 2.511900 0.000000 11 O 3.445595 3.428810 3.019125 4.388134 4.156084 12 S 3.015982 3.466875 2.500192 3.592386 3.961812 13 O 2.408608 3.886222 3.675946 2.016472 3.192803 14 C 3.543306 5.032102 4.653132 2.713877 4.212423 15 H 3.896221 5.662923 5.579624 2.526298 4.349843 16 H 4.435547 5.650223 4.975146 3.794484 5.142360 17 C 4.155596 4.319070 2.665731 4.685078 5.157093 18 H 4.844839 5.252526 3.745274 5.007434 5.789965 19 H 4.805734 4.504394 2.487629 5.611282 5.813355 11 12 13 14 15 11 O 0.000000 12 S 1.454470 0.000000 13 O 2.620453 1.707466 0.000000 14 C 5.607498 4.318247 3.416169 0.000000 15 H 6.172754 4.960175 3.742839 1.081094 0.000000 16 H 6.331193 4.975576 4.316107 1.081226 1.803585 17 C 4.881457 3.641230 4.062281 3.024880 4.104495 18 H 5.818788 4.491014 4.655181 2.817243 3.852995 19 H 5.048330 3.973337 4.761368 4.103630 5.183500 16 17 18 19 16 H 0.000000 17 C 2.824923 0.000000 18 H 2.251822 1.080366 0.000000 19 H 3.856932 1.080180 1.800810 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 0.535919 -0.151046 1.715122 2 6 0 0.333281 0.944806 0.730657 3 6 0 -1.067942 0.940403 0.178341 4 6 0 -1.530843 -0.424230 -0.188754 5 6 0 -0.411510 -1.458968 -0.064691 6 6 0 0.165662 -1.379449 1.316273 7 1 0 0.998109 0.074614 2.667932 8 1 0 0.645693 1.937133 1.106818 9 1 0 -0.684184 -2.477536 -0.411457 10 1 0 0.281241 -2.282874 1.899323 11 8 0 2.740891 0.262360 -0.278965 12 16 0 1.379503 0.442429 -0.758214 13 8 0 0.602954 -1.053782 -1.029811 14 6 0 -2.767724 -0.745586 -0.567469 15 1 0 -3.068489 -1.751729 -0.824337 16 1 0 -3.572591 -0.028604 -0.652168 17 6 0 -1.789462 2.053980 0.028628 18 1 0 -2.790722 2.065118 -0.377013 19 1 0 -1.436150 3.036927 0.303900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6655370 0.9772183 0.8615173 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0682320619 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001722 -0.001795 0.001137 Ang= -0.31 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) = -0.338352110145E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000620035 -0.002616083 0.000933759 2 6 0.000931686 0.005113414 -0.001796989 3 6 -0.000219856 -0.002270377 -0.001151603 4 6 -0.000313005 0.000605668 0.001078306 5 6 0.002168541 0.002044881 -0.008483078 6 6 0.001342295 -0.001864449 0.003883179 7 1 0.000376186 0.000764625 0.000641907 8 1 0.000696082 -0.000520874 -0.000399092 9 1 0.000086342 0.000787417 0.000903462 10 1 -0.000432521 -0.000079508 -0.000635706 11 8 0.000601662 -0.000217738 0.000498135 12 16 -0.005654398 -0.004047634 0.000336613 13 8 -0.000398844 0.001835500 0.004320185 14 6 0.000401632 -0.000264892 -0.000233626 15 1 -0.000104093 -0.000122414 -0.000103579 16 1 -0.000143374 0.000061073 0.000037880 17 6 0.000419076 0.000840923 0.000178577 18 1 -0.000170175 0.000020176 -0.000022031 19 1 -0.000207271 -0.000069705 0.000013702 ------------------------------------------------------------------- Cartesian Forces: Max 0.008483078 RMS 0.001984408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004444194 RMS 0.000932514 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -6.03D-04 DEPred=-7.93D-04 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 2.4803D+00 5.0882D-01 Trust test= 7.60D-01 RLast= 1.70D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00872 0.01323 0.01583 0.01834 0.02083 Eigenvalues --- 0.02347 0.02522 0.02817 0.02867 0.02889 Eigenvalues --- 0.03191 0.03726 0.05224 0.05503 0.06674 Eigenvalues --- 0.07097 0.08128 0.09876 0.11054 0.12350 Eigenvalues --- 0.13600 0.14679 0.15747 0.15999 0.16000 Eigenvalues --- 0.16001 0.16006 0.16051 0.18217 0.20958 Eigenvalues --- 0.24655 0.24890 0.26130 0.28989 0.31328 Eigenvalues --- 0.32963 0.34306 0.34690 0.35200 0.35342 Eigenvalues --- 0.35849 0.35888 0.36076 0.36084 0.39922 Eigenvalues --- 0.45304 0.49803 0.52759 0.57331 0.60416 Eigenvalues --- 0.94109 RFO step: Lambda=-2.68020276D-04 EMin= 8.72019780D-03 Quartic linear search produced a step of -0.17323. Iteration 1 RMS(Cart)= 0.00521077 RMS(Int)= 0.00002597 Iteration 2 RMS(Cart)= 0.00002148 RMS(Int)= 0.00001711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80999 0.00297 0.00355 0.00503 0.00858 2.81857 R2 2.53895 0.00071 -0.00075 0.00103 0.00025 2.53921 R3 2.04614 0.00080 -0.00018 0.00130 0.00112 2.04726 R4 2.84622 0.00031 0.00034 0.00132 0.00165 2.84786 R5 2.09053 -0.00041 -0.00082 0.00237 0.00155 2.09208 R6 3.56738 -0.00282 -0.00108 -0.01900 -0.02007 3.54731 R7 2.81008 -0.00051 -0.00005 -0.00130 -0.00134 2.80874 R8 2.52337 0.00065 -0.00001 0.00003 0.00002 2.52339 R9 2.89010 0.00005 0.00156 -0.00226 -0.00069 2.88941 R10 2.51878 0.00001 -0.00028 -0.00001 -0.00029 2.51849 R11 2.83239 0.00364 0.00381 0.00488 0.00867 2.84107 R12 2.09758 -0.00109 0.00065 -0.00280 -0.00215 2.09543 R13 2.75457 -0.00444 -0.01114 -0.00942 -0.02055 2.73402 R14 2.04360 -0.00024 0.00020 -0.00112 -0.00092 2.04268 R15 2.74855 0.00076 0.00343 -0.00291 0.00052 2.74907 R16 3.22664 -0.00408 0.00753 -0.00974 -0.00219 3.22446 R17 2.04297 0.00018 -0.00014 0.00076 0.00062 2.04359 R18 2.04322 0.00015 -0.00015 0.00062 0.00047 2.04369 R19 2.04160 0.00017 0.00013 0.00032 0.00045 2.04205 R20 2.04124 -0.00013 -0.00003 -0.00015 -0.00018 2.04106 A1 2.02607 -0.00053 -0.00088 0.00314 0.00225 2.02832 A2 2.07964 -0.00043 -0.00143 -0.00494 -0.00639 2.07325 A3 2.17659 0.00096 0.00237 0.00215 0.00450 2.18108 A4 1.94701 0.00056 -0.00103 -0.00257 -0.00358 1.94344 A5 1.97954 -0.00023 -0.00222 0.00395 0.00171 1.98125 A6 1.82400 -0.00085 0.00026 -0.00281 -0.00256 1.82144 A7 1.97147 0.00054 0.00057 0.00553 0.00613 1.97760 A8 1.79836 -0.00099 0.00213 -0.00431 -0.00223 1.79613 A9 1.92877 0.00080 0.00072 -0.00132 -0.00058 1.92820 A10 1.96364 0.00028 -0.00016 0.00292 0.00278 1.96641 A11 2.14286 -0.00061 0.00017 -0.00527 -0.00509 2.13778 A12 2.17660 0.00032 0.00000 0.00231 0.00232 2.17892 A13 1.95307 -0.00007 -0.00093 0.00048 -0.00043 1.95264 A14 2.18985 0.00052 -0.00002 0.00242 0.00238 2.19224 A15 2.14017 -0.00045 0.00094 -0.00284 -0.00191 2.13826 A16 1.89725 0.00043 -0.00364 -0.00012 -0.00372 1.89353 A17 1.99953 -0.00008 0.00020 -0.00345 -0.00323 1.99629 A18 1.84168 0.00009 0.00369 0.00197 0.00565 1.84733 A19 2.01653 -0.00063 -0.00245 -0.00146 -0.00391 2.01261 A20 1.90423 -0.00013 0.00324 -0.00312 0.00010 1.90432 A21 1.79179 0.00037 0.00008 0.00680 0.00690 1.79869 A22 2.01323 -0.00079 -0.00058 -0.00257 -0.00315 2.01008 A23 2.18254 0.00113 0.00157 0.00401 0.00559 2.18813 A24 2.08700 -0.00035 -0.00101 -0.00140 -0.00241 2.08460 A25 1.86692 -0.00072 -0.00003 -0.00240 -0.00241 1.86451 A26 1.67759 0.00143 -0.00201 0.00777 0.00579 1.68338 A27 1.94939 -0.00017 -0.00340 -0.00310 -0.00648 1.94292 A28 2.04292 0.00054 0.00028 0.00005 0.00034 2.04326 A29 2.15323 0.00007 -0.00006 0.00032 0.00026 2.15350 A30 2.15696 0.00000 0.00005 0.00003 0.00009 2.15705 A31 1.97299 -0.00007 0.00000 -0.00036 -0.00035 1.97264 A32 2.15492 -0.00007 0.00000 -0.00091 -0.00090 2.15402 A33 2.15744 0.00018 -0.00004 0.00131 0.00128 2.15872 A34 1.97082 -0.00011 0.00001 -0.00043 -0.00041 1.97041 D1 0.88429 -0.00047 0.00172 -0.00793 -0.00620 0.87808 D2 3.13423 0.00059 -0.00025 0.00087 0.00063 3.13486 D3 -1.04705 0.00088 -0.00043 -0.00040 -0.00081 -1.04785 D4 -2.30044 -0.00054 0.00339 0.00051 0.00389 -2.29655 D5 -0.05049 0.00051 0.00142 0.00932 0.01072 -0.03978 D6 2.05141 0.00081 0.00124 0.00805 0.00929 2.06070 D7 -0.00972 0.00036 0.00072 0.00829 0.00901 -0.00071 D8 3.10074 0.00011 0.00023 0.00995 0.01020 3.11094 D9 -3.10549 0.00048 -0.00096 -0.00049 -0.00148 -3.10697 D10 0.00497 0.00023 -0.00145 0.00117 -0.00029 0.00468 D11 -0.77956 -0.00006 0.00072 0.00016 0.00086 -0.77870 D12 2.37556 0.00022 -0.00311 0.00330 0.00018 2.37574 D13 -3.03377 -0.00070 0.00418 -0.00779 -0.00364 -3.03741 D14 0.12135 -0.00042 0.00035 -0.00465 -0.00431 0.11704 D15 1.16805 -0.00132 0.00169 -0.00634 -0.00466 1.16339 D16 -1.96002 -0.00105 -0.00214 -0.00320 -0.00533 -1.96535 D17 -0.98746 0.00012 0.00667 -0.00802 -0.00133 -0.98879 D18 1.01828 0.00031 0.00225 -0.00898 -0.00671 1.01157 D19 -3.02443 0.00023 0.00684 -0.00233 0.00450 -3.01993 D20 -1.01869 0.00042 0.00242 -0.00330 -0.00088 -1.01957 D21 1.14801 -0.00023 0.00456 -0.00571 -0.00115 1.14687 D22 -3.12943 -0.00005 0.00014 -0.00668 -0.00652 -3.13596 D23 -0.11509 -0.00033 -0.00515 0.00420 -0.00094 -0.11603 D24 3.01212 0.00011 -0.00618 0.00922 0.00306 3.01518 D25 3.01267 -0.00062 -0.00123 0.00092 -0.00032 3.01235 D26 -0.14331 -0.00019 -0.00227 0.00594 0.00368 -0.13963 D27 3.12856 -0.00012 0.00231 0.00133 0.00363 3.13219 D28 -0.01798 -0.00025 0.00712 -0.00873 -0.00162 -0.01960 D29 0.00217 0.00019 -0.00200 0.00486 0.00288 0.00505 D30 3.13881 0.00006 0.00282 -0.00520 -0.00237 3.13644 D31 0.94378 0.00066 0.00686 -0.00088 0.00600 0.94977 D32 -3.05417 0.00009 0.00050 -0.00592 -0.00539 -3.05956 D33 -1.09674 0.00056 0.00297 0.00177 0.00476 -1.09198 D34 -2.18391 0.00023 0.00787 -0.00579 0.00210 -2.18181 D35 0.10133 -0.00034 0.00152 -0.01083 -0.00929 0.09204 D36 2.05876 0.00012 0.00398 -0.00313 0.00086 2.05962 D37 -3.13812 -0.00027 0.00008 -0.00285 -0.00278 -3.14090 D38 0.00633 -0.00029 0.00001 -0.00344 -0.00344 0.00289 D39 -0.01237 0.00021 -0.00108 0.00271 0.00164 -0.01073 D40 3.13208 0.00019 -0.00115 0.00212 0.00097 3.13305 D41 -0.90295 -0.00034 -0.00431 -0.00558 -0.00993 -0.91287 D42 2.26795 -0.00014 -0.00391 -0.00726 -0.01120 2.25675 D43 3.10424 -0.00008 0.00061 0.00059 0.00122 3.10546 D44 -0.00805 0.00013 0.00101 -0.00108 -0.00005 -0.00810 D45 1.09715 -0.00007 -0.00021 -0.00497 -0.00519 1.09196 D46 -2.01514 0.00013 0.00019 -0.00665 -0.00646 -2.02160 D47 1.12656 -0.00030 0.00182 -0.01131 -0.00951 1.11705 D48 -0.90921 -0.00078 0.00246 -0.01069 -0.00821 -0.91742 D49 -3.05691 -0.00019 0.00368 -0.01126 -0.00755 -3.06447 D50 -0.08408 0.00014 -0.00331 0.01180 0.00854 -0.07554 D51 1.85338 -0.00003 -0.00512 0.01194 0.00681 1.86019 Item Value Threshold Converged? Maximum Force 0.004444 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.021302 0.001800 NO RMS Displacement 0.005217 0.001200 NO Predicted change in Energy=-1.612599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701820 -0.745012 -0.048055 2 6 0 -0.851567 0.471830 -0.897478 3 6 0 -2.242367 0.574477 -1.468673 4 6 0 -2.738247 -0.719927 -2.005117 5 6 0 -1.652043 -1.795960 -1.991425 6 6 0 -1.105507 -1.904044 -0.595033 7 1 0 -0.255967 -0.644022 0.934134 8 1 0 -0.512082 1.401443 -0.401299 9 1 0 -1.952575 -2.755664 -2.458551 10 1 0 -1.039784 -2.874684 -0.123892 11 8 0 1.543468 -0.167682 -1.934769 12 16 0 0.198498 0.114602 -2.411894 13 8 0 -0.609478 -1.316032 -2.872279 14 6 0 -3.974903 -0.955953 -2.442303 15 1 0 -4.297800 -1.914202 -2.825666 16 1 0 -4.758316 -0.210470 -2.452675 17 6 0 -2.925564 1.721569 -1.491224 18 1 0 -3.919737 1.814087 -1.904463 19 1 0 -2.548469 2.651376 -1.091423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491525 0.000000 3 C 2.476387 1.507025 0.000000 4 C 2.824492 2.491327 1.486321 0.000000 5 C 2.405016 2.642036 2.498144 1.529011 0.000000 6 C 1.343691 2.408472 2.863348 2.460957 1.503427 7 H 1.083365 2.225908 3.347239 3.847944 3.440187 8 H 2.183587 1.107079 2.194778 3.468177 3.748520 9 H 3.378994 3.750451 3.486212 2.228701 1.108854 10 H 2.157655 3.439915 3.892473 3.326674 2.241915 11 O 2.989032 2.687218 3.885947 4.317754 3.586891 12 S 2.671562 1.877154 2.656873 3.079996 2.692869 13 O 2.882851 2.674864 2.865390 2.374651 1.446781 14 C 4.060787 3.765671 2.508356 1.332726 2.510893 15 H 4.691824 4.613847 3.501394 2.128803 2.776684 16 H 4.745850 4.259913 2.813254 2.130853 3.517878 17 C 3.621021 2.493159 1.335323 2.502015 3.774264 18 H 4.511123 3.497047 2.130755 2.797728 4.264088 19 H 4.004270 2.769027 2.132962 3.498076 4.625190 6 7 8 9 10 6 C 0.000000 7 H 2.155858 0.000000 8 H 3.363916 2.456197 0.000000 9 H 2.217088 4.341408 4.856835 0.000000 10 H 1.080942 2.590297 4.317486 2.509579 0.000000 11 O 3.439028 3.419864 3.006487 4.381131 4.156961 12 S 3.012698 3.460919 2.490658 3.587160 3.962844 13 O 2.403674 3.881410 3.674221 2.011870 3.188760 14 C 3.541852 5.032704 4.659844 2.707219 4.203745 15 H 3.894427 5.664439 5.585940 2.518514 4.340135 16 H 4.434190 5.650627 4.983664 3.788170 5.133102 17 C 4.154616 4.313366 2.667454 4.682739 5.152795 18 H 4.843449 5.246251 3.747251 5.005933 5.783523 19 H 4.804206 4.496454 2.487062 5.608940 5.809439 11 12 13 14 15 11 O 0.000000 12 S 1.454743 0.000000 13 O 2.613964 1.706310 0.000000 14 C 5.597444 4.308630 3.411836 0.000000 15 H 6.161529 4.950147 3.736804 1.081421 0.000000 16 H 6.323174 4.967629 4.314069 1.081475 1.803857 17 C 4.872191 3.631768 4.061845 3.028992 4.108845 18 H 5.811621 4.483926 4.657481 2.822311 3.858975 19 H 5.040066 3.965437 4.761456 4.107605 5.187703 16 17 18 19 16 H 0.000000 17 C 2.831280 0.000000 18 H 2.258890 1.080605 0.000000 19 H 3.863495 1.080084 1.800684 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 0.544671 -0.148159 1.711602 2 6 0 0.339439 0.950191 0.723596 3 6 0 -1.064722 0.940722 0.176451 4 6 0 -1.528944 -0.423862 -0.186256 5 6 0 -0.408599 -1.457459 -0.066350 6 6 0 0.168014 -1.377022 1.319774 7 1 0 1.005936 0.085832 2.663527 8 1 0 0.658343 1.943335 1.094526 9 1 0 -0.687047 -2.475732 -0.405678 10 1 0 0.274044 -2.280083 1.904302 11 8 0 2.733330 0.259273 -0.282911 12 16 0 1.371001 0.440911 -0.759718 13 8 0 0.600759 -1.058705 -1.023099 14 6 0 -2.765578 -0.748274 -0.562626 15 1 0 -3.064804 -1.755479 -0.818502 16 1 0 -3.572639 -0.033213 -0.645864 17 6 0 -1.784804 2.055644 0.029758 18 1 0 -2.789240 2.067260 -0.368590 19 1 0 -1.430185 3.038257 0.304164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6664308 0.9814495 0.8638333 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2885704747 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001112 -0.001021 0.000152 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340169705726E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000501786 -0.001162528 0.000910892 2 6 -0.000092530 0.002315416 -0.000028166 3 6 -0.000199685 -0.001054836 -0.000132757 4 6 -0.000558263 0.000977801 0.000838777 5 6 -0.000098110 0.000189745 -0.003209003 6 6 0.000990373 -0.000382911 0.002562913 7 1 0.000324153 0.000320191 0.000192195 8 1 -0.000031647 -0.001014521 -0.000227507 9 1 0.000039818 -0.000017720 0.000520945 10 1 -0.000149068 0.000099017 -0.000491774 11 8 0.001218950 -0.000152491 0.000307261 12 16 -0.002428567 -0.002887021 -0.001664059 13 8 0.002073070 0.002182676 0.000570716 14 6 -0.000062929 -0.000013195 -0.000179870 15 1 -0.000039225 0.000009495 -0.000015768 16 1 -0.000049412 -0.000008364 0.000021426 17 6 -0.000279528 0.000588419 0.000226900 18 1 -0.000059378 0.000080649 -0.000132269 19 1 -0.000096236 -0.000069823 -0.000070851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209003 RMS 0.001020962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002761671 RMS 0.000471672 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.82D-04 DEPred=-1.61D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-02 DXNew= 2.4803D+00 1.6283D-01 Trust test= 1.13D+00 RLast= 5.43D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00853 0.01307 0.01566 0.01860 0.02077 Eigenvalues --- 0.02330 0.02525 0.02831 0.02868 0.02888 Eigenvalues --- 0.03267 0.03759 0.04886 0.05605 0.06671 Eigenvalues --- 0.07106 0.08066 0.10419 0.10883 0.12576 Eigenvalues --- 0.13762 0.14616 0.15988 0.15999 0.16001 Eigenvalues --- 0.16002 0.16048 0.17292 0.17898 0.20918 Eigenvalues --- 0.24242 0.24890 0.26423 0.29146 0.30725 Eigenvalues --- 0.32773 0.34412 0.34643 0.35164 0.35786 Eigenvalues --- 0.35875 0.35899 0.36083 0.36152 0.39082 Eigenvalues --- 0.41498 0.48380 0.50082 0.57327 0.59859 Eigenvalues --- 0.95449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-4.40814216D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13830 -0.13830 Iteration 1 RMS(Cart)= 0.00500975 RMS(Int)= 0.00001466 Iteration 2 RMS(Cart)= 0.00001477 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81857 0.00118 0.00119 0.00233 0.00352 2.82209 R2 2.53921 -0.00027 0.00003 -0.00029 -0.00025 2.53895 R3 2.04726 0.00034 0.00016 0.00134 0.00150 2.04876 R4 2.84786 0.00041 0.00023 0.00063 0.00086 2.84873 R5 2.09208 -0.00096 0.00021 -0.00266 -0.00245 2.08963 R6 3.54731 0.00090 -0.00278 0.01345 0.01068 3.55799 R7 2.80874 -0.00060 -0.00019 -0.00198 -0.00216 2.80658 R8 2.52339 0.00074 0.00000 0.00141 0.00141 2.52481 R9 2.88941 0.00092 -0.00009 0.00250 0.00241 2.89182 R10 2.51849 0.00020 -0.00004 0.00039 0.00035 2.51883 R11 2.84107 0.00212 0.00120 0.00510 0.00630 2.84736 R12 2.09543 -0.00021 -0.00030 -0.00149 -0.00179 2.09364 R13 2.73402 0.00043 -0.00284 0.00084 -0.00201 2.73201 R14 2.04268 -0.00031 -0.00013 -0.00122 -0.00134 2.04134 R15 2.74907 0.00126 0.00007 -0.00013 -0.00006 2.74901 R16 3.22446 -0.00276 -0.00030 -0.01171 -0.01201 3.21245 R17 2.04359 0.00001 0.00009 0.00021 0.00029 2.04388 R18 2.04369 0.00003 0.00007 0.00025 0.00032 2.04401 R19 2.04205 0.00011 0.00006 0.00038 0.00045 2.04249 R20 2.04106 -0.00012 -0.00002 -0.00038 -0.00041 2.04066 A1 2.02832 -0.00032 0.00031 0.00043 0.00074 2.02907 A2 2.07325 -0.00016 -0.00088 -0.00313 -0.00402 2.06924 A3 2.18108 0.00047 0.00062 0.00258 0.00320 2.18429 A4 1.94344 0.00028 -0.00049 -0.00124 -0.00175 1.94169 A5 1.98125 -0.00037 0.00024 -0.00063 -0.00039 1.98086 A6 1.82144 -0.00019 -0.00035 -0.00211 -0.00247 1.81898 A7 1.97760 0.00006 0.00085 0.00468 0.00553 1.98313 A8 1.79613 -0.00010 -0.00031 -0.00100 -0.00131 1.79482 A9 1.92820 0.00032 -0.00008 -0.00032 -0.00040 1.92780 A10 1.96641 0.00001 0.00038 0.00072 0.00110 1.96752 A11 2.13778 0.00007 -0.00070 -0.00126 -0.00196 2.13582 A12 2.17892 -0.00009 0.00032 0.00051 0.00084 2.17975 A13 1.95264 -0.00011 -0.00006 0.00040 0.00034 1.95298 A14 2.19224 0.00005 0.00033 0.00038 0.00071 2.19294 A15 2.13826 0.00006 -0.00026 -0.00075 -0.00101 2.13724 A16 1.89353 -0.00014 -0.00051 -0.00081 -0.00133 1.89220 A17 1.99629 0.00012 -0.00045 0.00034 -0.00013 1.99616 A18 1.84733 0.00033 0.00078 0.00378 0.00456 1.85188 A19 2.01261 -0.00033 -0.00054 -0.00397 -0.00452 2.00809 A20 1.90432 0.00000 0.00001 -0.00072 -0.00071 1.90362 A21 1.79869 0.00009 0.00095 0.00221 0.00317 1.80186 A22 2.01008 -0.00027 -0.00044 -0.00098 -0.00142 2.00866 A23 2.18813 0.00056 0.00077 0.00344 0.00421 2.19234 A24 2.08460 -0.00030 -0.00033 -0.00245 -0.00278 2.08181 A25 1.86451 -0.00002 -0.00033 -0.00075 -0.00109 1.86342 A26 1.68338 0.00056 0.00080 0.00259 0.00338 1.68676 A27 1.94292 -0.00002 -0.00090 0.00274 0.00185 1.94476 A28 2.04326 0.00003 0.00005 0.00018 0.00020 2.04346 A29 2.15350 0.00004 0.00004 0.00038 0.00041 2.15391 A30 2.15705 0.00001 0.00001 0.00000 0.00001 2.15706 A31 1.97264 -0.00005 -0.00005 -0.00037 -0.00042 1.97222 A32 2.15402 0.00002 -0.00012 0.00000 -0.00012 2.15390 A33 2.15872 0.00006 0.00018 0.00066 0.00083 2.15955 A34 1.97041 -0.00008 -0.00006 -0.00062 -0.00068 1.96972 D1 0.87808 0.00026 -0.00086 0.00027 -0.00059 0.87749 D2 3.13486 0.00028 0.00009 0.00513 0.00522 3.14008 D3 -1.04785 0.00035 -0.00011 0.00302 0.00290 -1.04495 D4 -2.29655 0.00005 0.00054 -0.00330 -0.00277 -2.29932 D5 -0.03978 0.00006 0.00148 0.00156 0.00304 -0.03673 D6 2.06070 0.00013 0.00128 -0.00055 0.00073 2.06143 D7 -0.00071 0.00009 0.00125 0.00201 0.00325 0.00253 D8 3.11094 -0.00005 0.00141 0.00201 0.00341 3.11436 D9 -3.10697 0.00033 -0.00020 0.00595 0.00574 -3.10123 D10 0.00468 0.00019 -0.00004 0.00595 0.00591 0.01059 D11 -0.77870 -0.00037 0.00012 -0.00396 -0.00385 -0.78255 D12 2.37574 -0.00023 0.00003 -0.00227 -0.00225 2.37349 D13 -3.03741 -0.00016 -0.00050 -0.00603 -0.00653 -3.04394 D14 0.11704 -0.00002 -0.00060 -0.00433 -0.00493 0.11210 D15 1.16339 -0.00052 -0.00064 -0.00738 -0.00803 1.15536 D16 -1.96535 -0.00038 -0.00074 -0.00569 -0.00643 -1.97178 D17 -0.98879 0.00012 -0.00018 -0.00779 -0.00797 -0.99676 D18 1.01157 0.00031 -0.00093 -0.00404 -0.00497 1.00661 D19 -3.01993 -0.00008 0.00062 -0.00521 -0.00459 -3.02452 D20 -1.01957 0.00011 -0.00012 -0.00146 -0.00159 -1.02115 D21 1.14687 -0.00026 -0.00016 -0.00999 -0.01014 1.13673 D22 -3.13596 -0.00007 -0.00090 -0.00624 -0.00714 3.14009 D23 -0.11603 -0.00018 -0.00013 0.00414 0.00401 -0.11202 D24 3.01518 0.00002 0.00042 0.00734 0.00776 3.02294 D25 3.01235 -0.00032 -0.00004 0.00239 0.00234 3.01469 D26 -0.13963 -0.00012 0.00051 0.00558 0.00609 -0.13353 D27 3.13219 -0.00017 0.00050 -0.00477 -0.00427 3.12792 D28 -0.01960 -0.00007 -0.00022 0.00008 -0.00014 -0.01975 D29 0.00505 -0.00002 0.00040 -0.00287 -0.00247 0.00257 D30 3.13644 0.00008 -0.00033 0.00199 0.00166 3.13810 D31 0.94977 0.00036 0.00083 -0.00200 -0.00117 0.94860 D32 -3.05956 -0.00011 -0.00075 -0.00788 -0.00862 -3.06818 D33 -1.09198 0.00026 0.00066 -0.00273 -0.00207 -1.09405 D34 -2.18181 0.00017 0.00029 -0.00509 -0.00479 -2.18660 D35 0.09204 -0.00031 -0.00128 -0.01096 -0.01225 0.07980 D36 2.05962 0.00007 0.00012 -0.00582 -0.00569 2.05393 D37 -3.14090 -0.00012 -0.00038 -0.00135 -0.00173 3.14055 D38 0.00289 -0.00014 -0.00048 -0.00286 -0.00334 -0.00045 D39 -0.01073 0.00010 0.00023 0.00218 0.00240 -0.00833 D40 3.13305 0.00008 0.00013 0.00066 0.00080 3.13385 D41 -0.91287 -0.00023 -0.00137 -0.00110 -0.00246 -0.91534 D42 2.25675 -0.00011 -0.00155 -0.00120 -0.00275 2.25400 D43 3.10546 0.00000 0.00017 0.00245 0.00261 3.10807 D44 -0.00810 0.00012 -0.00001 0.00234 0.00233 -0.00577 D45 1.09196 0.00009 -0.00072 0.00256 0.00184 1.09380 D46 -2.02160 0.00021 -0.00089 0.00245 0.00156 -2.02004 D47 1.11705 -0.00018 -0.00132 -0.00578 -0.00710 1.10995 D48 -0.91742 -0.00020 -0.00114 -0.00648 -0.00762 -0.92504 D49 -3.06447 0.00014 -0.00104 -0.00272 -0.00376 -3.06823 D50 -0.07554 0.00006 0.00118 0.00636 0.00755 -0.06799 D51 1.86019 0.00029 0.00094 0.00746 0.00841 1.86860 Item Value Threshold Converged? Maximum Force 0.002762 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.017867 0.001800 NO RMS Displacement 0.005010 0.001200 NO Predicted change in Energy=-5.240392D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701301 -0.744225 -0.045986 2 6 0 -0.852035 0.473659 -0.897007 3 6 0 -2.244448 0.573774 -1.465919 4 6 0 -2.738508 -0.718996 -2.004807 5 6 0 -1.651298 -1.795824 -1.991196 6 6 0 -1.105840 -1.903829 -0.590790 7 1 0 -0.251350 -0.638768 0.934737 8 1 0 -0.506975 1.401392 -0.404052 9 1 0 -1.953756 -2.756731 -2.452321 10 1 0 -1.044103 -2.874736 -0.121294 11 8 0 1.543307 -0.166320 -1.942985 12 16 0 0.195874 0.107752 -2.417847 13 8 0 -0.605939 -1.321415 -2.869979 14 6 0 -3.973144 -0.954643 -2.448416 15 1 0 -4.294367 -1.912287 -2.835121 16 1 0 -4.757246 -0.209657 -2.459945 17 6 0 -2.928641 1.721206 -1.485016 18 1 0 -3.922437 1.814690 -1.899563 19 1 0 -2.552052 2.650692 -1.084576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493385 0.000000 3 C 2.476819 1.507481 0.000000 4 C 2.826275 2.491671 1.485176 0.000000 5 C 2.406698 2.643222 2.498548 1.530285 0.000000 6 C 1.343556 2.410526 2.863703 2.463509 1.506760 7 H 1.084157 2.225669 3.347514 3.851404 3.443794 8 H 2.183953 1.105785 2.198028 3.469611 3.748426 9 H 3.377761 3.750761 3.485650 2.229007 1.107908 10 H 2.159226 3.442436 3.891152 3.326537 2.242603 11 O 2.995137 2.690968 3.888756 4.317778 3.586517 12 S 2.675167 1.882805 2.660548 3.076477 2.686573 13 O 2.883952 2.678707 2.871905 2.378924 1.445717 14 C 4.064591 3.766728 2.507937 1.332909 2.511495 15 H 4.696144 4.615049 3.501054 2.129334 2.776975 16 H 4.750121 4.261498 2.813539 2.131168 3.518887 17 C 3.620801 2.492874 1.336070 2.502182 3.775887 18 H 4.512151 3.497263 2.131564 2.798630 4.266414 19 H 4.003674 2.768521 2.133924 3.498055 4.626535 6 7 8 9 10 6 C 0.000000 7 H 2.158186 0.000000 8 H 3.364223 2.453560 0.000000 9 H 2.216235 4.342363 4.855777 0.000000 10 H 1.080230 2.596769 4.318996 2.505011 0.000000 11 O 3.444611 3.424220 3.004945 4.381677 4.165184 12 S 3.013147 3.463687 2.494568 3.581531 3.963197 13 O 2.404955 3.881701 3.674815 2.012755 3.187485 14 C 3.545865 5.039569 4.663117 2.706560 4.204942 15 H 3.899205 5.672713 5.588820 2.517555 4.342279 16 H 4.438098 5.657835 4.988685 3.787770 5.134137 17 C 4.154891 4.311910 2.671185 4.683802 5.151107 18 H 4.844944 5.246865 3.751366 5.007908 5.782539 19 H 4.804062 4.493484 2.491225 5.609716 5.807940 11 12 13 14 15 11 O 0.000000 12 S 1.454711 0.000000 13 O 2.610137 1.699954 0.000000 14 C 5.595368 4.302363 3.413255 0.000000 15 H 6.158144 4.941350 3.735619 1.081576 0.000000 16 H 6.321874 4.963458 4.317115 1.081643 1.803874 17 C 4.875531 3.638131 4.070701 3.029735 4.109777 18 H 5.813832 4.488066 4.666479 2.823653 3.860565 19 H 5.044243 3.974324 4.769974 4.108285 5.188531 16 17 18 19 16 H 0.000000 17 C 2.832405 0.000000 18 H 2.260291 1.080842 0.000000 19 H 3.864728 1.079869 1.800294 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 0.543404 -0.136499 1.715725 2 6 0 0.335450 0.957619 0.720807 3 6 0 -1.069346 0.939400 0.174261 4 6 0 -1.527402 -0.426754 -0.185681 5 6 0 -0.403250 -1.457351 -0.059490 6 6 0 0.170056 -1.368498 1.331103 7 1 0 1.006496 0.107451 2.665162 8 1 0 0.656538 1.951232 1.084670 9 1 0 -0.680056 -2.478420 -0.388514 10 1 0 0.273799 -2.269226 1.918319 11 8 0 2.732975 0.267511 -0.287623 12 16 0 1.368707 0.435170 -0.763909 13 8 0 0.609405 -1.065110 -1.013836 14 6 0 -2.760647 -0.756771 -0.568878 15 1 0 -3.055015 -1.765738 -0.824103 16 1 0 -3.570319 -0.045071 -0.657579 17 6 0 -1.793343 2.052328 0.024910 18 1 0 -2.796894 2.060081 -0.376393 19 1 0 -1.442429 3.036920 0.296117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6637135 0.9805470 0.8639828 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2096729567 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002637 0.000343 -0.001303 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340742752761E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253289 -0.000070179 0.000402217 2 6 0.000144381 -0.000114449 -0.000813924 3 6 0.000362287 0.000537009 0.000332434 4 6 0.000030732 0.000129878 0.000152066 5 6 -0.000592483 0.000020332 -0.000463479 6 6 0.000390945 0.000429515 0.000708000 7 1 -0.000031348 -0.000008688 -0.000115579 8 1 -0.000188832 -0.000695767 -0.000285805 9 1 -0.000011865 -0.000223977 0.000082645 10 1 0.000022661 0.000037836 -0.000270151 11 8 0.001153476 -0.000139130 0.000449223 12 16 -0.001851567 -0.000520997 -0.000192507 13 8 0.000810533 0.000917162 0.000032238 14 6 0.000014494 -0.000052441 0.000020181 15 1 0.000032734 0.000080826 0.000002015 16 1 0.000032465 -0.000037171 0.000029590 17 6 -0.000062963 -0.000174659 -0.000166152 18 1 0.000010468 -0.000011118 0.000051796 19 1 -0.000012828 -0.000103984 0.000045193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851567 RMS 0.000429832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001241265 RMS 0.000213506 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -5.73D-05 DEPred=-5.24D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 2.4803D+00 1.2910D-01 Trust test= 1.09D+00 RLast= 4.30D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00828 0.01328 0.01536 0.01876 0.02091 Eigenvalues --- 0.02285 0.02533 0.02832 0.02861 0.02887 Eigenvalues --- 0.03301 0.03775 0.05005 0.05576 0.06672 Eigenvalues --- 0.07079 0.07968 0.10541 0.11532 0.12508 Eigenvalues --- 0.13680 0.14506 0.15969 0.15999 0.16001 Eigenvalues --- 0.16007 0.16037 0.17376 0.18279 0.20827 Eigenvalues --- 0.23682 0.25081 0.26098 0.29084 0.30130 Eigenvalues --- 0.32715 0.33865 0.34664 0.35177 0.35659 Eigenvalues --- 0.35862 0.35888 0.36087 0.36120 0.37159 Eigenvalues --- 0.40821 0.48821 0.50332 0.57367 0.60011 Eigenvalues --- 0.96053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-8.23061413D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08559 -0.04345 -0.04214 Iteration 1 RMS(Cart)= 0.00231088 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82209 -0.00003 0.00066 0.00026 0.00092 2.82301 R2 2.53895 -0.00045 -0.00001 -0.00135 -0.00136 2.53759 R3 2.04876 -0.00012 0.00018 -0.00033 -0.00015 2.04861 R4 2.84873 -0.00038 0.00014 -0.00104 -0.00090 2.84783 R5 2.08963 -0.00077 -0.00014 -0.00199 -0.00213 2.08750 R6 3.55799 -0.00049 0.00007 -0.00446 -0.00439 3.55360 R7 2.80658 -0.00015 -0.00024 -0.00044 -0.00069 2.80589 R8 2.52481 -0.00021 0.00012 -0.00044 -0.00031 2.52449 R9 2.89182 -0.00009 0.00018 -0.00014 0.00004 2.89186 R10 2.51883 -0.00009 0.00002 -0.00013 -0.00012 2.51872 R11 2.84736 0.00036 0.00090 0.00134 0.00224 2.84961 R12 2.09364 0.00016 -0.00024 0.00016 -0.00008 2.09356 R13 2.73201 0.00038 -0.00104 0.00158 0.00054 2.73255 R14 2.04134 -0.00015 -0.00015 -0.00061 -0.00077 2.04057 R15 2.74901 0.00124 0.00002 0.00094 0.00096 2.74997 R16 3.21245 -0.00090 -0.00112 -0.00201 -0.00313 3.20931 R17 2.04388 -0.00008 0.00005 -0.00017 -0.00012 2.04376 R18 2.04401 -0.00005 0.00005 -0.00009 -0.00004 2.04397 R19 2.04249 -0.00003 0.00006 -0.00005 0.00001 2.04250 R20 2.04066 -0.00008 -0.00004 -0.00024 -0.00028 2.04037 A1 2.02907 -0.00016 0.00016 -0.00121 -0.00105 2.02801 A2 2.06924 0.00007 -0.00061 0.00029 -0.00033 2.06891 A3 2.18429 0.00008 0.00046 0.00083 0.00130 2.18558 A4 1.94169 0.00015 -0.00030 -0.00061 -0.00091 1.94078 A5 1.98086 -0.00017 0.00004 -0.00184 -0.00180 1.97906 A6 1.81898 0.00009 -0.00032 0.00206 0.00174 1.82072 A7 1.98313 -0.00011 0.00073 -0.00033 0.00040 1.98353 A8 1.79482 0.00013 -0.00021 0.00174 0.00153 1.79634 A9 1.92780 -0.00004 -0.00006 -0.00044 -0.00050 1.92730 A10 1.96752 -0.00009 0.00021 -0.00097 -0.00076 1.96676 A11 2.13582 0.00027 -0.00038 0.00109 0.00071 2.13653 A12 2.17975 -0.00018 0.00017 -0.00009 0.00008 2.17983 A13 1.95298 -0.00003 0.00001 0.00028 0.00029 1.95327 A14 2.19294 0.00003 0.00016 0.00015 0.00031 2.19325 A15 2.13724 0.00000 -0.00017 -0.00044 -0.00060 2.13664 A16 1.89220 -0.00010 -0.00027 -0.00061 -0.00089 1.89131 A17 1.99616 0.00011 -0.00015 0.00105 0.00089 1.99706 A18 1.85188 0.00007 0.00063 0.00102 0.00165 1.85353 A19 2.00809 -0.00006 -0.00055 -0.00129 -0.00185 2.00625 A20 1.90362 -0.00010 -0.00006 -0.00112 -0.00118 1.90244 A21 1.80186 0.00008 0.00056 0.00113 0.00169 1.80355 A22 2.00866 0.00003 -0.00025 0.00034 0.00008 2.00874 A23 2.19234 0.00018 0.00060 0.00132 0.00192 2.19426 A24 2.08181 -0.00021 -0.00034 -0.00166 -0.00200 2.07981 A25 1.86342 -0.00012 -0.00019 -0.00015 -0.00035 1.86307 A26 1.68676 0.00018 0.00053 0.00070 0.00123 1.68799 A27 1.94476 0.00005 -0.00011 0.00053 0.00041 1.94517 A28 2.04346 -0.00012 0.00003 -0.00075 -0.00072 2.04274 A29 2.15391 0.00000 0.00005 0.00006 0.00011 2.15402 A30 2.15706 -0.00001 0.00000 -0.00005 -0.00005 2.15701 A31 1.97222 0.00001 -0.00005 -0.00001 -0.00006 1.97215 A32 2.15390 0.00003 -0.00005 0.00014 0.00009 2.15399 A33 2.15955 -0.00007 0.00013 -0.00034 -0.00021 2.15934 A34 1.96972 0.00003 -0.00008 0.00017 0.00010 1.96982 D1 0.87749 0.00025 -0.00031 0.00447 0.00415 0.88164 D2 3.14008 0.00008 0.00047 0.00187 0.00235 -3.14076 D3 -1.04495 0.00000 0.00021 0.00168 0.00189 -1.04306 D4 -2.29932 0.00015 -0.00007 0.00193 0.00186 -2.29746 D5 -0.03673 -0.00002 0.00071 -0.00066 0.00005 -0.03668 D6 2.06143 -0.00011 0.00045 -0.00086 -0.00041 2.06102 D7 0.00253 -0.00007 0.00066 -0.00288 -0.00222 0.00032 D8 3.11436 -0.00011 0.00072 -0.00290 -0.00217 3.11218 D9 -3.10123 0.00005 0.00043 -0.00014 0.00029 -3.10094 D10 0.01059 0.00000 0.00049 -0.00016 0.00033 0.01093 D11 -0.78255 -0.00021 -0.00029 -0.00344 -0.00374 -0.78629 D12 2.37349 -0.00021 -0.00018 -0.00587 -0.00605 2.36744 D13 -3.04394 -0.00001 -0.00071 -0.00005 -0.00076 -3.04470 D14 0.11210 -0.00001 -0.00060 -0.00248 -0.00308 0.10902 D15 1.15536 0.00002 -0.00088 -0.00045 -0.00133 1.15403 D16 -1.97178 0.00001 -0.00077 -0.00287 -0.00365 -1.97543 D17 -0.99676 0.00008 -0.00074 -0.00122 -0.00196 -0.99872 D18 1.00661 0.00017 -0.00071 -0.00043 -0.00114 1.00547 D19 -3.02452 -0.00017 -0.00020 -0.00202 -0.00223 -3.02674 D20 -1.02115 -0.00008 -0.00017 -0.00123 -0.00140 -1.02255 D21 1.13673 -0.00010 -0.00092 -0.00241 -0.00333 1.13340 D22 3.14009 -0.00001 -0.00089 -0.00162 -0.00251 3.13758 D23 -0.11202 -0.00004 0.00030 0.00115 0.00145 -0.11057 D24 3.02294 -0.00002 0.00079 0.00052 0.00131 3.02426 D25 3.01469 -0.00004 0.00019 0.00366 0.00385 3.01854 D26 -0.13353 -0.00001 0.00068 0.00303 0.00371 -0.12983 D27 3.12792 0.00004 -0.00021 0.00293 0.00271 3.13063 D28 -0.01975 -0.00006 -0.00008 -0.00117 -0.00125 -0.02100 D29 0.00257 0.00004 -0.00009 0.00020 0.00011 0.00268 D30 3.13810 -0.00006 0.00004 -0.00389 -0.00385 3.13425 D31 0.94860 0.00002 0.00015 -0.00041 -0.00026 0.94834 D32 -3.06818 -0.00005 -0.00097 -0.00186 -0.00283 -3.07101 D33 -1.09405 0.00015 0.00002 0.00067 0.00069 -1.09336 D34 -2.18660 0.00000 -0.00032 0.00019 -0.00013 -2.18673 D35 0.07980 -0.00007 -0.00144 -0.00126 -0.00270 0.07710 D36 2.05393 0.00013 -0.00045 0.00127 0.00082 2.05475 D37 3.14055 -0.00004 -0.00027 -0.00062 -0.00088 3.13967 D38 -0.00045 -0.00004 -0.00043 -0.00057 -0.00100 -0.00145 D39 -0.00833 -0.00001 0.00027 -0.00131 -0.00103 -0.00936 D40 3.13385 -0.00001 0.00011 -0.00126 -0.00115 3.13270 D41 -0.91534 0.00001 -0.00063 0.00138 0.00075 -0.91458 D42 2.25400 0.00005 -0.00071 0.00135 0.00064 2.25465 D43 3.10807 -0.00001 0.00027 0.00153 0.00181 3.10988 D44 -0.00577 0.00003 0.00020 0.00150 0.00170 -0.00408 D45 1.09380 -0.00001 -0.00006 0.00166 0.00160 1.09540 D46 -2.02004 0.00003 -0.00014 0.00163 0.00149 -2.01855 D47 1.10995 -0.00010 -0.00101 -0.00206 -0.00307 1.10688 D48 -0.92504 0.00003 -0.00100 -0.00132 -0.00232 -0.92736 D49 -3.06823 0.00010 -0.00064 0.00012 -0.00051 -3.06874 D50 -0.06799 0.00002 0.00101 0.00160 0.00261 -0.06538 D51 1.86860 -0.00001 0.00101 0.00191 0.00291 1.87151 Item Value Threshold Converged? Maximum Force 0.001241 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.009423 0.001800 NO RMS Displacement 0.002311 0.001200 NO Predicted change in Energy=-9.551666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702768 -0.743077 -0.045789 2 6 0 -0.851160 0.473263 -0.900283 3 6 0 -2.243728 0.574238 -1.467402 4 6 0 -2.737886 -0.718239 -2.005903 5 6 0 -1.651276 -1.795697 -1.991784 6 6 0 -1.106358 -1.902547 -0.589802 7 1 0 -0.253254 -0.635471 0.934811 8 1 0 -0.504802 1.399724 -0.408372 9 1 0 -1.954205 -2.757794 -2.450005 10 1 0 -1.045591 -2.873611 -0.121441 11 8 0 1.543730 -0.166044 -1.942686 12 16 0 0.195618 0.105562 -2.418593 13 8 0 -0.603549 -1.323526 -2.869423 14 6 0 -3.972335 -0.954080 -2.449748 15 1 0 -4.293283 -1.911551 -2.836929 16 1 0 -4.756663 -0.209358 -2.460916 17 6 0 -2.929063 1.720843 -1.483270 18 1 0 -3.924258 1.813794 -1.894576 19 1 0 -2.553432 2.649306 -1.079972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493875 0.000000 3 C 2.476057 1.507006 0.000000 4 C 2.825662 2.490343 1.484814 0.000000 5 C 2.407192 2.641920 2.498513 1.530306 0.000000 6 C 1.342835 2.409564 2.863260 2.463699 1.507947 7 H 1.084075 2.225837 3.346044 3.850720 3.444641 8 H 2.182258 1.104658 2.197006 3.467641 3.745973 9 H 3.377193 3.749411 3.485939 2.229612 1.107864 10 H 2.159265 3.441797 3.890348 3.325762 2.242083 11 O 2.996320 2.689018 3.888284 4.317540 3.586955 12 S 2.675347 1.880482 2.659855 3.074802 2.684767 13 O 2.884385 2.677177 2.873562 2.380638 1.446005 14 C 4.063694 3.765619 2.507756 1.332848 2.511049 15 H 4.695486 4.613691 3.500775 2.129285 2.776309 16 H 4.748869 4.260810 2.813527 2.131069 3.518520 17 C 3.618514 2.492792 1.335904 2.501762 3.775895 18 H 4.509280 3.497081 2.131469 2.798404 4.266653 19 H 4.000344 2.768606 2.133524 3.497389 4.626375 6 7 8 9 10 6 C 0.000000 7 H 2.158174 0.000000 8 H 3.361514 2.451415 0.000000 9 H 2.215998 4.342174 4.853245 0.000000 10 H 1.079824 2.598603 4.316963 2.502241 0.000000 11 O 3.445099 3.424836 3.000372 4.382932 4.165626 12 S 3.011996 3.463515 2.491271 3.580717 3.961437 13 O 2.405152 3.881795 3.671868 2.014276 3.185840 14 C 3.545817 5.038682 4.661694 2.706702 4.203743 15 H 3.899506 5.672410 5.587040 2.517364 4.341306 16 H 4.437644 5.656256 4.988026 3.787930 5.132587 17 C 4.153251 4.308049 2.671248 4.684348 5.148889 18 H 4.842953 5.242195 3.751391 5.008895 5.779490 19 H 4.801423 4.487753 2.491864 5.610062 5.804738 11 12 13 14 15 11 O 0.000000 12 S 1.455219 0.000000 13 O 2.609485 1.698296 0.000000 14 C 5.595095 4.300656 3.414870 0.000000 15 H 6.157693 4.939026 3.736438 1.081512 0.000000 16 H 6.321818 4.962464 4.319329 1.081622 1.803765 17 C 4.876196 3.639725 4.074018 3.029473 4.109474 18 H 5.815580 4.490660 4.671211 2.823412 3.860364 19 H 5.045513 3.977413 4.773633 4.107793 5.188005 16 17 18 19 16 H 0.000000 17 C 2.832240 0.000000 18 H 2.259819 1.080845 0.000000 19 H 3.864349 1.079719 1.800229 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 0.541317 -0.131640 1.716481 2 6 0 0.335179 0.958683 0.716299 3 6 0 -1.069612 0.939575 0.171080 4 6 0 -1.526691 -0.427199 -0.186242 5 6 0 -0.402401 -1.457343 -0.057351 6 6 0 0.169916 -1.364313 1.334663 7 1 0 1.003463 0.116403 2.665225 8 1 0 0.656779 1.951809 1.077607 9 1 0 -0.678763 -2.480006 -0.381618 10 1 0 0.273165 -2.264272 1.922400 11 8 0 2.733055 0.269649 -0.286814 12 16 0 1.368186 0.432891 -0.764461 13 8 0 0.612693 -1.068037 -1.010742 14 6 0 -2.759406 -0.758990 -0.569404 15 1 0 -3.052719 -1.768495 -0.823440 16 1 0 -3.569775 -0.048252 -0.659171 17 6 0 -1.795427 2.051277 0.022922 18 1 0 -2.800198 2.057450 -0.375352 19 1 0 -1.446165 3.035919 0.295483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6643615 0.9806375 0.8641549 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2375171454 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001046 0.000219 -0.000296 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340844719846E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161654 0.000469197 0.000414732 2 6 -0.000050975 -0.000310426 -0.000201757 3 6 0.000162801 0.000465849 0.000335120 4 6 0.000153753 -0.000175363 -0.000173631 5 6 -0.000242433 -0.000072692 0.000163854 6 6 -0.000129431 -0.000155527 -0.000147498 7 1 -0.000071124 -0.000031285 -0.000063127 8 1 -0.000033655 -0.000059431 -0.000016484 9 1 0.000027697 -0.000089435 -0.000060182 10 1 0.000048749 -0.000089510 -0.000068352 11 8 0.000840911 -0.000112084 0.000343225 12 16 -0.000739094 -0.000104214 -0.000525097 13 8 0.000098797 0.000325568 0.000021640 14 6 -0.000091031 -0.000038215 0.000002367 15 1 0.000017116 0.000040016 0.000006134 16 1 0.000018131 -0.000016270 0.000008454 17 6 -0.000269110 -0.000079598 0.000037356 18 1 0.000041675 0.000014155 -0.000036422 19 1 0.000055570 0.000019265 -0.000040333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840911 RMS 0.000232520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912184 RMS 0.000114120 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -1.02D-05 DEPred=-9.55D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 2.4803D+00 5.5742D-02 Trust test= 1.07D+00 RLast= 1.86D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00809 0.01326 0.01509 0.01847 0.02072 Eigenvalues --- 0.02330 0.02491 0.02818 0.02855 0.02889 Eigenvalues --- 0.03406 0.04057 0.05201 0.05516 0.06623 Eigenvalues --- 0.06986 0.07974 0.10369 0.11626 0.12591 Eigenvalues --- 0.12969 0.14501 0.15779 0.15999 0.16000 Eigenvalues --- 0.16002 0.16008 0.17276 0.18230 0.20926 Eigenvalues --- 0.23658 0.24984 0.25746 0.28630 0.30502 Eigenvalues --- 0.33046 0.33357 0.34705 0.35020 0.35545 Eigenvalues --- 0.35855 0.35892 0.36078 0.36092 0.37205 Eigenvalues --- 0.41567 0.50377 0.51070 0.57498 0.60506 Eigenvalues --- 0.90271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-2.12650147D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12928 -0.08226 -0.09266 0.04564 Iteration 1 RMS(Cart)= 0.00086164 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82301 -0.00002 -0.00011 0.00020 0.00010 2.82311 R2 2.53759 0.00034 -0.00020 0.00108 0.00088 2.53847 R3 2.04861 -0.00009 0.00000 -0.00023 -0.00023 2.04838 R4 2.84783 -0.00001 -0.00015 -0.00010 -0.00025 2.84758 R5 2.08750 -0.00007 -0.00046 -0.00012 -0.00058 2.08692 R6 3.55360 0.00017 0.00085 -0.00011 0.00074 3.55433 R7 2.80589 0.00022 -0.00013 0.00079 0.00066 2.80655 R8 2.52449 0.00005 0.00002 0.00002 0.00004 2.52454 R9 2.89186 -0.00009 0.00015 -0.00049 -0.00034 2.89152 R10 2.51872 0.00005 0.00001 0.00009 0.00010 2.51882 R11 2.84961 -0.00004 0.00019 0.00017 0.00037 2.84997 R12 2.09356 0.00009 0.00000 0.00012 0.00013 2.09369 R13 2.73255 0.00013 0.00091 -0.00003 0.00088 2.73343 R14 2.04057 0.00005 -0.00012 0.00014 0.00002 2.04059 R15 2.74997 0.00091 0.00010 0.00095 0.00105 2.75102 R16 3.20931 -0.00019 -0.00087 -0.00078 -0.00165 3.20766 R17 2.04376 -0.00004 -0.00003 -0.00010 -0.00013 2.04363 R18 2.04397 -0.00002 -0.00001 -0.00005 -0.00007 2.04390 R19 2.04250 -0.00002 0.00000 -0.00006 -0.00006 2.04244 R20 2.04037 0.00002 -0.00005 0.00005 0.00000 2.04037 A1 2.02801 -0.00011 -0.00020 -0.00063 -0.00083 2.02718 A2 2.06891 0.00008 0.00006 0.00039 0.00045 2.06936 A3 2.18558 0.00003 0.00011 0.00024 0.00035 2.18594 A4 1.94078 0.00007 -0.00004 0.00003 0.00000 1.94078 A5 1.97906 -0.00007 -0.00033 -0.00027 -0.00060 1.97846 A6 1.82072 0.00003 0.00023 0.00016 0.00039 1.82111 A7 1.98353 -0.00006 0.00003 -0.00017 -0.00014 1.98339 A8 1.79634 0.00005 0.00024 0.00068 0.00092 1.79727 A9 1.92730 0.00000 -0.00006 -0.00034 -0.00039 1.92691 A10 1.96676 -0.00010 -0.00017 -0.00049 -0.00066 1.96610 A11 2.13653 0.00023 0.00023 0.00087 0.00110 2.13763 A12 2.17983 -0.00013 -0.00006 -0.00039 -0.00044 2.17939 A13 1.95327 0.00006 0.00007 0.00039 0.00047 1.95374 A14 2.19325 -0.00003 -0.00004 -0.00007 -0.00010 2.19315 A15 2.13664 -0.00002 -0.00004 -0.00033 -0.00037 2.13627 A16 1.89131 0.00001 -0.00001 0.00029 0.00029 1.89160 A17 1.99706 0.00003 0.00026 0.00054 0.00080 1.99785 A18 1.85353 -0.00003 0.00017 -0.00044 -0.00027 1.85326 A19 2.00625 -0.00001 -0.00027 0.00016 -0.00012 2.00613 A20 1.90244 -0.00003 -0.00019 -0.00038 -0.00057 1.90187 A21 1.80355 0.00001 0.00005 -0.00032 -0.00027 1.80328 A22 2.00874 0.00001 0.00009 0.00019 0.00027 2.00902 A23 2.19426 0.00007 0.00019 0.00054 0.00073 2.19499 A24 2.07981 -0.00008 -0.00028 -0.00075 -0.00103 2.07878 A25 1.86307 -0.00005 0.00001 -0.00056 -0.00054 1.86253 A26 1.68799 -0.00003 0.00005 -0.00014 -0.00008 1.68791 A27 1.94517 0.00007 0.00044 0.00072 0.00115 1.94633 A28 2.04274 0.00010 -0.00010 0.00051 0.00041 2.04315 A29 2.15402 0.00000 0.00002 0.00001 0.00004 2.15405 A30 2.15701 0.00000 -0.00001 -0.00003 -0.00004 2.15698 A31 1.97215 0.00000 -0.00001 0.00001 0.00000 1.97215 A32 2.15399 0.00003 0.00005 0.00014 0.00019 2.15418 A33 2.15934 -0.00004 -0.00005 -0.00024 -0.00029 2.15905 A34 1.96982 0.00002 0.00000 0.00012 0.00012 1.96993 D1 0.88164 0.00010 0.00079 0.00112 0.00191 0.88355 D2 -3.14076 0.00002 0.00052 0.00068 0.00120 -3.13956 D3 -1.04306 0.00000 0.00042 0.00023 0.00065 -1.04241 D4 -2.29746 0.00007 -0.00007 0.00116 0.00109 -2.29637 D5 -0.03668 -0.00002 -0.00034 0.00072 0.00039 -0.03630 D6 2.06102 -0.00003 -0.00044 0.00027 -0.00017 2.06085 D7 0.00032 -0.00003 -0.00055 -0.00064 -0.00119 -0.00087 D8 3.11218 -0.00006 -0.00059 -0.00174 -0.00232 3.10986 D9 -3.10094 0.00000 0.00038 -0.00069 -0.00031 -3.10125 D10 0.01093 -0.00003 0.00033 -0.00178 -0.00145 0.00948 D11 -0.78629 -0.00012 -0.00070 -0.00160 -0.00230 -0.78859 D12 2.36744 -0.00008 -0.00090 -0.00146 -0.00235 2.36508 D13 -3.04470 -0.00003 -0.00024 -0.00111 -0.00135 -3.04605 D14 0.10902 0.00001 -0.00043 -0.00097 -0.00140 0.10762 D15 1.15403 -0.00003 -0.00034 -0.00105 -0.00138 1.15264 D16 -1.97543 0.00001 -0.00053 -0.00091 -0.00144 -1.97687 D17 -0.99872 0.00003 -0.00057 0.00000 -0.00057 -0.99928 D18 1.00547 0.00008 -0.00007 0.00057 0.00050 1.00597 D19 -3.02674 -0.00008 -0.00071 -0.00037 -0.00108 -3.02782 D20 -1.02255 -0.00003 -0.00022 0.00020 -0.00002 -1.02257 D21 1.13340 -0.00003 -0.00086 -0.00040 -0.00126 1.13214 D22 3.13758 0.00002 -0.00036 0.00017 -0.00019 3.13739 D23 -0.11057 0.00003 0.00042 0.00132 0.00174 -0.10882 D24 3.02426 0.00003 0.00040 0.00022 0.00061 3.02486 D25 3.01854 -0.00001 0.00062 0.00119 0.00181 3.02035 D26 -0.12983 -0.00001 0.00060 0.00008 0.00068 -0.12915 D27 3.13063 -0.00007 -0.00002 -0.00102 -0.00103 3.12960 D28 -0.02100 0.00003 -0.00009 0.00151 0.00142 -0.01958 D29 0.00268 -0.00002 -0.00023 -0.00086 -0.00110 0.00159 D30 3.13425 0.00008 -0.00031 0.00166 0.00135 3.13560 D31 0.94834 0.00000 -0.00036 -0.00100 -0.00137 0.94697 D32 -3.07101 0.00003 -0.00052 -0.00010 -0.00063 -3.07164 D33 -1.09336 0.00005 -0.00022 -0.00048 -0.00071 -1.09407 D34 -2.18673 0.00001 -0.00034 0.00006 -0.00028 -2.18701 D35 0.07710 0.00003 -0.00050 0.00096 0.00046 0.07756 D36 2.05475 0.00005 -0.00020 0.00058 0.00038 2.05513 D37 3.13967 -0.00001 -0.00007 0.00013 0.00006 3.13973 D38 -0.00145 -0.00001 -0.00013 0.00030 0.00017 -0.00128 D39 -0.00936 -0.00001 -0.00010 -0.00109 -0.00118 -0.01055 D40 3.13270 -0.00001 -0.00016 -0.00092 -0.00107 3.13163 D41 -0.91458 0.00002 0.00043 0.00069 0.00112 -0.91346 D42 2.25465 0.00004 0.00047 0.00168 0.00215 2.25680 D43 3.10988 -0.00004 0.00030 -0.00043 -0.00013 3.10975 D44 -0.00408 -0.00001 0.00033 0.00057 0.00090 -0.00318 D45 1.09540 -0.00002 0.00053 0.00013 0.00066 1.09606 D46 -2.01855 0.00001 0.00056 0.00113 0.00169 -2.01687 D47 1.10688 -0.00001 -0.00030 0.00018 -0.00012 1.10676 D48 -0.92736 0.00001 -0.00028 0.00025 -0.00003 -0.92739 D49 -3.06874 0.00003 0.00010 0.00044 0.00054 -3.06820 D50 -0.06538 -0.00002 0.00030 -0.00034 -0.00004 -0.06541 D51 1.87151 -0.00007 0.00046 -0.00082 -0.00036 1.87115 Item Value Threshold Converged? Maximum Force 0.000912 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.002778 0.001800 NO RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-2.297423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703018 -0.742392 -0.045178 2 6 0 -0.850926 0.473114 -0.901029 3 6 0 -2.243739 0.574762 -1.467076 4 6 0 -2.737673 -0.717892 -2.006325 5 6 0 -1.651830 -1.795857 -1.991508 6 6 0 -1.106505 -1.902319 -0.589447 7 1 0 -0.253639 -0.634370 0.935305 8 1 0 -0.503852 1.399325 -0.409842 9 1 0 -1.954345 -2.758267 -2.449505 10 1 0 -1.044794 -2.873888 -0.122232 11 8 0 1.544628 -0.166472 -1.942294 12 16 0 0.196106 0.104101 -2.419327 13 8 0 -0.603364 -1.324067 -2.869240 14 6 0 -3.972139 -0.953719 -2.450288 15 1 0 -4.292966 -1.910986 -2.837879 16 1 0 -4.756496 -0.209075 -2.461192 17 6 0 -2.930127 1.720777 -1.482010 18 1 0 -3.925187 1.813461 -1.893614 19 1 0 -2.554395 2.649499 -1.079402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493925 0.000000 3 C 2.475987 1.506874 0.000000 4 C 2.826043 2.489977 1.485164 0.000000 5 C 2.407952 2.641745 2.499043 1.530125 0.000000 6 C 1.343302 2.409374 2.863471 2.463964 1.508141 7 H 1.083954 2.226071 3.345734 3.851050 3.445319 8 H 2.181651 1.104351 2.196556 3.467177 3.745491 9 H 3.377923 3.749285 3.486832 2.230054 1.107931 10 H 2.160098 3.441879 3.890921 3.326254 2.241615 11 O 2.997107 2.689235 3.889343 4.318132 3.588128 12 S 2.676109 1.880871 2.661042 3.074622 2.684722 13 O 2.885066 2.676752 2.874447 2.380618 1.446471 14 C 4.064034 3.765372 2.508052 1.332901 2.510680 15 H 4.696011 4.613346 3.501053 2.129294 2.775824 16 H 4.748920 4.260630 2.813648 2.131067 3.518158 17 C 3.618246 2.493447 1.335928 2.501810 3.776287 18 H 4.509044 3.497547 2.131567 2.798328 4.266721 19 H 4.000268 2.769526 2.133385 3.497442 4.626851 6 7 8 9 10 6 C 0.000000 7 H 2.158690 0.000000 8 H 3.360997 2.451110 0.000000 9 H 2.216145 4.342842 4.852807 0.000000 10 H 1.079835 2.599952 4.316907 2.501370 0.000000 11 O 3.445558 3.425386 2.999400 4.383775 4.165074 12 S 3.011807 3.464270 2.491100 3.580294 3.960416 13 O 2.405200 3.882339 3.670887 2.014512 3.184786 14 C 3.546044 5.038995 4.661465 2.707007 4.204313 15 H 3.899879 5.672991 5.586672 2.517512 4.341951 16 H 4.437673 5.656218 4.987983 3.788215 5.133099 17 C 4.153203 4.307403 2.672019 4.685087 5.149216 18 H 4.842813 5.241653 3.752149 5.009384 5.779767 19 H 4.801613 4.487351 2.493185 5.610809 5.805418 11 12 13 14 15 11 O 0.000000 12 S 1.455776 0.000000 13 O 2.610197 1.697421 0.000000 14 C 5.595761 4.300489 3.414868 0.000000 15 H 6.158158 4.938372 3.736123 1.081442 0.000000 16 H 6.322598 4.962670 4.319516 1.081587 1.803678 17 C 4.878217 3.642188 4.075452 3.029238 4.109187 18 H 5.817334 4.492587 4.672305 2.823008 3.859845 19 H 5.047402 3.979913 4.774858 4.107616 5.187764 16 17 18 19 16 H 0.000000 17 C 2.831740 0.000000 18 H 2.259175 1.080811 0.000000 19 H 3.863941 1.079718 1.800270 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 0.540841 -0.128678 1.717180 2 6 0 0.334677 0.959561 0.714661 3 6 0 -1.070294 0.939911 0.170288 4 6 0 -1.526330 -0.427739 -0.186471 5 6 0 -0.402199 -1.457547 -0.055675 6 6 0 0.170304 -1.362420 1.336330 7 1 0 1.002588 0.120950 2.665563 8 1 0 0.656380 1.952907 1.074332 9 1 0 -0.677510 -2.480953 -0.378718 10 1 0 0.274948 -2.262362 1.923866 11 8 0 2.733753 0.270818 -0.286365 12 16 0 1.368451 0.431624 -0.765296 13 8 0 0.613526 -1.068957 -1.009393 14 6 0 -2.758832 -0.760615 -0.569561 15 1 0 -3.051430 -1.770383 -0.823078 16 1 0 -3.569622 -0.050474 -0.659840 17 6 0 -1.797744 2.050553 0.021987 18 1 0 -2.802336 2.055460 -0.376665 19 1 0 -1.448999 3.035831 0.292904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6642973 0.9802446 0.8639577 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2171235113 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000558 0.000071 -0.000217 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340872020689E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012927 -0.000100273 -0.000072707 2 6 -0.000065418 -0.000285799 -0.000105975 3 6 0.000061371 0.000181296 0.000140634 4 6 0.000044941 -0.000106267 -0.000050368 5 6 0.000065691 0.000037377 0.000228103 6 6 -0.000017445 0.000237444 -0.000065821 7 1 -0.000068477 -0.000043476 -0.000052975 8 1 0.000024894 0.000109768 0.000034606 9 1 0.000005702 -0.000014295 -0.000039612 10 1 0.000029422 -0.000012771 0.000020490 11 8 0.000356313 -0.000054393 0.000187584 12 16 -0.000322695 -0.000003745 -0.000220705 13 8 -0.000068153 0.000101214 0.000022805 14 6 -0.000016992 0.000016594 0.000014921 15 1 0.000006710 0.000008233 0.000001614 16 1 0.000007241 0.000000678 -0.000004766 17 6 -0.000067931 -0.000081426 -0.000070681 18 1 0.000015367 -0.000007905 0.000015111 19 1 0.000022385 0.000017745 0.000017742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356313 RMS 0.000109422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401640 RMS 0.000056982 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -2.73D-06 DEPred=-2.30D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.17D-03 DXNew= 2.4803D+00 2.7496D-02 Trust test= 1.19D+00 RLast= 9.17D-03 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00814 0.01317 0.01584 0.01817 0.01977 Eigenvalues --- 0.02331 0.02495 0.02814 0.02860 0.02890 Eigenvalues --- 0.03498 0.04102 0.05023 0.05480 0.06580 Eigenvalues --- 0.06862 0.08107 0.10274 0.11047 0.11687 Eigenvalues --- 0.12884 0.14633 0.15777 0.15991 0.16000 Eigenvalues --- 0.16002 0.16008 0.17537 0.18654 0.20900 Eigenvalues --- 0.23313 0.24227 0.25636 0.28849 0.30476 Eigenvalues --- 0.33034 0.33730 0.34638 0.34738 0.35552 Eigenvalues --- 0.35849 0.35881 0.36062 0.36091 0.38142 Eigenvalues --- 0.42031 0.50371 0.54969 0.57554 0.63398 Eigenvalues --- 0.79597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.33266103D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17528 -0.11725 -0.09407 0.02208 0.01397 Iteration 1 RMS(Cart)= 0.00053862 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82311 -0.00006 -0.00018 0.00001 -0.00016 2.82295 R2 2.53847 -0.00023 0.00008 -0.00041 -0.00033 2.53814 R3 2.04838 -0.00008 -0.00012 -0.00017 -0.00029 2.04809 R4 2.84758 -0.00006 -0.00015 -0.00009 -0.00024 2.84734 R5 2.08692 0.00012 -0.00016 0.00034 0.00018 2.08711 R6 3.55433 0.00000 -0.00023 0.00041 0.00018 3.55451 R7 2.80655 0.00001 0.00017 0.00008 0.00025 2.80681 R8 2.52454 -0.00005 -0.00006 0.00000 -0.00006 2.52448 R9 2.89152 -0.00007 -0.00013 -0.00013 -0.00026 2.89126 R10 2.51882 -0.00001 0.00000 0.00001 0.00001 2.51883 R11 2.84997 -0.00015 -0.00015 -0.00010 -0.00025 2.84972 R12 2.09369 0.00003 0.00011 0.00002 0.00013 2.09382 R13 2.73343 -0.00003 0.00055 -0.00026 0.00029 2.73372 R14 2.04059 0.00002 0.00002 0.00005 0.00007 2.04067 R15 2.75102 0.00040 0.00024 0.00044 0.00067 2.75169 R16 3.20766 -0.00008 -0.00001 -0.00050 -0.00051 3.20715 R17 2.04363 -0.00001 -0.00005 -0.00001 -0.00006 2.04357 R18 2.04390 0.00000 -0.00003 0.00000 -0.00003 2.04387 R19 2.04244 -0.00002 -0.00003 -0.00004 -0.00008 2.04236 R20 2.04037 0.00003 0.00000 0.00009 0.00009 2.04046 A1 2.02718 0.00002 -0.00027 0.00004 -0.00022 2.02696 A2 2.06936 0.00003 0.00029 0.00011 0.00040 2.06976 A3 2.18594 -0.00005 -0.00004 -0.00013 -0.00017 2.18577 A4 1.94078 -0.00001 0.00006 -0.00004 0.00002 1.94080 A5 1.97846 0.00002 -0.00022 0.00016 -0.00006 1.97840 A6 1.82111 -0.00001 0.00029 -0.00027 0.00002 1.82113 A7 1.98339 -0.00004 -0.00029 -0.00002 -0.00031 1.98309 A8 1.79727 0.00005 0.00033 0.00037 0.00070 1.79796 A9 1.92691 -0.00002 -0.00008 -0.00021 -0.00028 1.92662 A10 1.96610 -0.00006 -0.00024 -0.00012 -0.00036 1.96574 A11 2.13763 0.00011 0.00038 0.00035 0.00073 2.13836 A12 2.17939 -0.00005 -0.00014 -0.00023 -0.00037 2.17902 A13 1.95374 0.00000 0.00009 -0.00007 0.00003 1.95376 A14 2.19315 -0.00003 -0.00006 -0.00009 -0.00014 2.19301 A15 2.13627 0.00004 -0.00004 0.00015 0.00012 2.13639 A16 1.89160 0.00000 0.00010 -0.00005 0.00005 1.89165 A17 1.99785 -0.00001 0.00024 -0.00004 0.00020 1.99805 A18 1.85326 0.00001 -0.00019 -0.00001 -0.00020 1.85306 A19 2.00613 0.00002 0.00009 0.00003 0.00012 2.00625 A20 1.90187 0.00000 -0.00014 0.00020 0.00006 1.90193 A21 1.80328 -0.00002 -0.00016 -0.00012 -0.00028 1.80301 A22 2.00902 0.00003 0.00015 -0.00006 0.00009 2.00911 A23 2.19499 -0.00004 0.00001 -0.00001 0.00000 2.19499 A24 2.07878 0.00001 -0.00016 0.00006 -0.00010 2.07868 A25 1.86253 -0.00006 -0.00004 -0.00053 -0.00057 1.86195 A26 1.68791 -0.00006 -0.00015 -0.00021 -0.00036 1.68755 A27 1.94633 0.00003 0.00025 0.00034 0.00059 1.94691 A28 2.04315 0.00003 0.00002 0.00021 0.00023 2.04338 A29 2.15405 0.00000 -0.00001 0.00000 -0.00001 2.15404 A30 2.15698 0.00000 -0.00001 -0.00001 -0.00002 2.15696 A31 1.97215 0.00000 0.00002 0.00001 0.00003 1.97218 A32 2.15418 0.00000 0.00006 0.00002 0.00007 2.15425 A33 2.15905 -0.00002 -0.00011 -0.00008 -0.00019 2.15886 A34 1.96993 0.00001 0.00006 0.00006 0.00011 1.97005 D1 0.88355 0.00004 0.00068 0.00010 0.00079 0.88434 D2 -3.13956 0.00000 0.00015 0.00018 0.00033 -3.13923 D3 -1.04241 -0.00002 0.00013 -0.00016 -0.00003 -1.04244 D4 -2.29637 0.00004 0.00034 0.00075 0.00110 -2.29527 D5 -0.03630 0.00000 -0.00019 0.00083 0.00064 -0.03565 D6 2.06085 -0.00001 -0.00021 0.00049 0.00028 2.06113 D7 -0.00087 -0.00001 -0.00058 0.00007 -0.00051 -0.00138 D8 3.10986 -0.00001 -0.00080 -0.00010 -0.00089 3.10896 D9 -3.10125 -0.00001 -0.00022 -0.00064 -0.00086 -3.10211 D10 0.00948 -0.00002 -0.00044 -0.00080 -0.00124 0.00824 D11 -0.78859 0.00000 -0.00049 -0.00004 -0.00053 -0.78911 D12 2.36508 0.00000 -0.00069 -0.00015 -0.00083 2.36425 D13 -3.04605 0.00000 0.00001 -0.00021 -0.00020 -3.04625 D14 0.10762 0.00001 -0.00019 -0.00032 -0.00051 0.10711 D15 1.15264 0.00001 0.00003 -0.00018 -0.00014 1.15250 D16 -1.97687 0.00002 -0.00016 -0.00029 -0.00045 -1.97732 D17 -0.99928 -0.00001 0.00009 0.00037 0.00046 -0.99882 D18 1.00597 -0.00001 0.00029 0.00051 0.00080 1.00677 D19 -3.02782 -0.00002 -0.00022 0.00037 0.00015 -3.02767 D20 -1.02257 -0.00003 -0.00001 0.00051 0.00049 -1.02208 D21 1.13214 0.00000 -0.00003 0.00028 0.00025 1.13239 D22 3.13739 0.00000 0.00017 0.00042 0.00059 3.13799 D23 -0.10882 0.00002 0.00026 -0.00005 0.00021 -0.10862 D24 3.02486 0.00001 -0.00014 0.00018 0.00004 3.02491 D25 3.02035 0.00002 0.00046 0.00007 0.00053 3.02088 D26 -0.12915 0.00001 0.00006 0.00030 0.00036 -0.12878 D27 3.12960 0.00001 0.00008 0.00043 0.00051 3.13011 D28 -0.01958 0.00000 0.00020 0.00011 0.00031 -0.01927 D29 0.00159 0.00001 -0.00014 0.00030 0.00017 0.00175 D30 3.13560 0.00000 -0.00001 -0.00002 -0.00003 3.13556 D31 0.94697 -0.00001 -0.00030 0.00021 -0.00009 0.94688 D32 -3.07164 0.00001 0.00011 0.00017 0.00028 -3.07136 D33 -1.09407 -0.00001 -0.00008 0.00000 -0.00008 -1.09415 D34 -2.18701 0.00000 0.00009 -0.00002 0.00007 -2.18694 D35 0.07756 0.00002 0.00050 -0.00006 0.00044 0.07800 D36 2.05513 0.00000 0.00031 -0.00023 0.00008 2.05521 D37 3.13973 0.00000 0.00006 -0.00019 -0.00013 3.13959 D38 -0.00128 0.00001 0.00014 0.00008 0.00022 -0.00106 D39 -0.01055 -0.00001 -0.00038 0.00006 -0.00032 -0.01086 D40 3.13163 0.00000 -0.00030 0.00033 0.00004 3.13166 D41 -0.91346 -0.00001 0.00047 -0.00023 0.00024 -0.91322 D42 2.25680 0.00000 0.00067 -0.00008 0.00059 2.25739 D43 3.10975 -0.00001 -0.00003 -0.00015 -0.00018 3.10957 D44 -0.00318 0.00000 0.00017 0.00000 0.00017 -0.00300 D45 1.09606 0.00000 0.00022 -0.00016 0.00005 1.09612 D46 -2.01687 0.00001 0.00042 -0.00001 0.00041 -2.01646 D47 1.10676 0.00003 0.00019 0.00069 0.00088 1.10765 D48 -0.92739 0.00002 0.00025 0.00065 0.00090 -0.92649 D49 -3.06820 0.00001 0.00031 0.00058 0.00088 -3.06732 D50 -0.06541 -0.00002 -0.00025 -0.00080 -0.00105 -0.06646 D51 1.87115 -0.00010 -0.00029 -0.00140 -0.00169 1.86947 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002437 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-5.787739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703110 -0.742209 -0.045368 2 6 0 -0.850763 0.472960 -0.901591 3 6 0 -2.243595 0.575012 -1.467188 4 6 0 -2.737593 -0.717808 -2.006348 5 6 0 -1.651881 -1.795708 -1.991463 6 6 0 -1.106433 -1.902015 -0.589583 7 1 0 -0.254418 -0.634268 0.935268 8 1 0 -0.503503 1.399327 -0.410610 9 1 0 -1.954166 -2.758206 -2.449599 10 1 0 -1.044230 -2.873678 -0.122537 11 8 0 1.545149 -0.167402 -1.941005 12 16 0 0.196839 0.103538 -2.419515 13 8 0 -0.603518 -1.323788 -2.869499 14 6 0 -3.972173 -0.953538 -2.450061 15 1 0 -4.293103 -1.910721 -2.837682 16 1 0 -4.756392 -0.208772 -2.460980 17 6 0 -2.930557 1.720647 -1.481923 18 1 0 -3.925850 1.812835 -1.892969 19 1 0 -2.554962 2.649527 -1.079429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493839 0.000000 3 C 2.475830 1.506750 0.000000 4 C 2.825802 2.489687 1.485298 0.000000 5 C 2.407760 2.641299 2.499060 1.529987 0.000000 6 C 1.343126 2.408988 2.863388 2.463789 1.508006 7 H 1.083801 2.226125 3.345292 3.850486 3.444938 8 H 2.181610 1.104449 2.196309 3.466958 3.745145 9 H 3.377826 3.748902 3.487011 2.230125 1.108002 10 H 2.159971 3.441560 3.891018 3.326259 2.241460 11 O 2.996416 2.689022 3.889763 4.318459 3.588164 12 S 2.676148 1.880966 2.661753 3.075094 2.684796 13 O 2.885111 2.676209 2.874330 2.380445 1.446624 14 C 4.063740 3.765084 2.508085 1.332906 2.510641 15 H 4.695794 4.613034 3.501086 2.129265 2.775854 16 H 4.748561 4.260328 2.813555 2.131046 3.518068 17 C 3.618131 2.493803 1.335895 2.501663 3.776161 18 H 4.508651 3.497750 2.131544 2.798029 4.266406 19 H 4.000314 2.770084 2.133289 3.497353 4.626821 6 7 8 9 10 6 C 0.000000 7 H 2.158305 0.000000 8 H 3.360716 2.451314 0.000000 9 H 2.216163 4.342532 4.852523 0.000000 10 H 1.079875 2.599560 4.316705 2.501307 0.000000 11 O 3.444721 3.424814 2.998954 4.383622 4.163608 12 S 3.011546 3.464471 2.491033 3.580127 3.959820 13 O 2.405263 3.882469 3.670354 2.014478 3.184680 14 C 3.545907 5.038263 4.661224 2.707246 4.204421 15 H 3.899858 5.672342 5.586427 2.517829 4.342173 16 H 4.437500 5.655380 4.987692 3.788432 5.133243 17 C 4.152997 4.306990 2.672369 4.685068 5.149173 18 H 4.842318 5.240864 3.752444 5.009171 5.779409 19 H 4.801534 4.487184 2.493754 5.610874 5.805493 11 12 13 14 15 11 O 0.000000 12 S 1.456132 0.000000 13 O 2.610766 1.697150 0.000000 14 C 5.596248 4.301047 3.414799 0.000000 15 H 6.158602 4.938793 3.736113 1.081409 0.000000 16 H 6.323093 4.963240 4.319318 1.081570 1.803655 17 C 4.879286 3.643450 4.075422 3.028782 4.108703 18 H 5.818546 4.493941 4.672249 2.822290 3.859045 19 H 5.048596 3.981243 4.774906 4.107213 5.187336 16 17 18 19 16 H 0.000000 17 C 2.831057 0.000000 18 H 2.258170 1.080770 0.000000 19 H 3.863270 1.079765 1.800343 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 0.540714 -0.127788 1.716956 2 6 0 0.334441 0.959733 0.713809 3 6 0 -1.070576 0.939975 0.169907 4 6 0 -1.526287 -0.428065 -0.186330 5 6 0 -0.401980 -1.457438 -0.055237 6 6 0 0.170681 -1.361613 1.336510 7 1 0 1.001755 0.122161 2.665424 8 1 0 0.656047 1.953409 1.072954 9 1 0 -0.676776 -2.481114 -0.378107 10 1 0 0.276110 -2.261457 1.924130 11 8 0 2.734085 0.270892 -0.285214 12 16 0 1.368886 0.431342 -0.765638 13 8 0 0.613471 -1.068735 -1.009432 14 6 0 -2.758824 -0.761286 -0.569026 15 1 0 -3.051246 -1.771136 -0.822280 16 1 0 -3.569693 -0.051285 -0.659499 17 6 0 -1.798918 2.049990 0.021587 18 1 0 -2.803736 2.054064 -0.376393 19 1 0 -1.450592 3.035585 0.292076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647683 0.9800534 0.8638593 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2193178138 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 0.000022 -0.000097 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879018911E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009401 0.000013922 -0.000016411 2 6 -0.000005051 -0.000048495 -0.000061293 3 6 -0.000004201 0.000019470 0.000053345 4 6 -0.000014218 -0.000035636 -0.000031277 5 6 0.000105356 -0.000008237 0.000098945 6 6 -0.000046338 -0.000029146 -0.000106646 7 1 -0.000006376 -0.000004222 0.000009710 8 1 0.000028498 0.000086458 0.000028029 9 1 -0.000000300 0.000013582 -0.000018085 10 1 0.000006362 -0.000008662 0.000031357 11 8 0.000074208 -0.000011299 0.000064622 12 16 -0.000101715 -0.000030849 -0.000048577 13 8 -0.000062489 0.000043211 0.000008317 14 6 0.000007846 0.000019107 -0.000006870 15 1 -0.000002703 -0.000008304 0.000004176 16 1 -0.000002843 0.000002989 0.000000294 17 6 0.000001489 -0.000022422 -0.000016453 18 1 0.000006375 -0.000001951 0.000000229 19 1 0.000006697 0.000010484 0.000006588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106646 RMS 0.000039615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093938 RMS 0.000019428 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -7.00D-07 DEPred=-5.79D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.61D-03 DXMaxT set to 1.47D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00814 0.01270 0.01521 0.01856 0.01910 Eigenvalues --- 0.02315 0.02476 0.02822 0.02860 0.02903 Eigenvalues --- 0.03512 0.04030 0.05018 0.05462 0.06494 Eigenvalues --- 0.06791 0.07979 0.10082 0.11245 0.11727 Eigenvalues --- 0.12879 0.14532 0.15959 0.15988 0.16000 Eigenvalues --- 0.16004 0.16011 0.17820 0.18488 0.20924 Eigenvalues --- 0.23723 0.24220 0.25806 0.29085 0.30452 Eigenvalues --- 0.33141 0.34104 0.34454 0.35051 0.35622 Eigenvalues --- 0.35855 0.35916 0.36052 0.36094 0.37754 Eigenvalues --- 0.41985 0.50558 0.56024 0.57581 0.64250 Eigenvalues --- 0.75630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.17269720D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27324 -0.26146 -0.05362 0.03737 0.00447 Iteration 1 RMS(Cart)= 0.00025511 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82295 0.00000 -0.00010 0.00006 -0.00004 2.82291 R2 2.53814 0.00003 -0.00002 0.00011 0.00009 2.53823 R3 2.04809 0.00001 -0.00008 0.00005 -0.00004 2.04805 R4 2.84734 -0.00002 -0.00003 -0.00005 -0.00008 2.84726 R5 2.08711 0.00009 0.00014 0.00016 0.00031 2.08741 R6 3.55451 -0.00003 0.00019 -0.00024 -0.00005 3.55446 R7 2.80681 0.00002 0.00012 0.00004 0.00015 2.80696 R8 2.52448 -0.00002 -0.00001 -0.00005 -0.00006 2.52441 R9 2.89126 0.00001 -0.00009 0.00007 -0.00002 2.89124 R10 2.51883 0.00000 0.00001 -0.00001 -0.00001 2.51882 R11 2.84972 -0.00007 -0.00019 -0.00005 -0.00024 2.84948 R12 2.09382 0.00000 0.00005 -0.00001 0.00004 2.09386 R13 2.73372 -0.00004 0.00008 -0.00006 0.00002 2.73374 R14 2.04067 0.00002 0.00006 0.00003 0.00009 2.04076 R15 2.75169 0.00009 0.00016 0.00008 0.00024 2.75193 R16 3.20715 -0.00003 0.00003 -0.00023 -0.00020 3.20695 R17 2.04357 0.00001 -0.00001 0.00002 0.00000 2.04357 R18 2.04387 0.00000 -0.00001 0.00001 0.00000 2.04387 R19 2.04236 -0.00001 -0.00002 -0.00001 -0.00004 2.04232 R20 2.04046 0.00001 0.00004 0.00002 0.00006 2.04052 A1 2.02696 0.00001 -0.00003 0.00002 -0.00001 2.02695 A2 2.06976 0.00000 0.00015 -0.00002 0.00012 2.06988 A3 2.18577 -0.00001 -0.00011 0.00001 -0.00010 2.18566 A4 1.94080 -0.00001 0.00005 -0.00016 -0.00011 1.94069 A5 1.97840 0.00002 0.00005 0.00008 0.00014 1.97854 A6 1.82113 -0.00002 -0.00005 -0.00005 -0.00010 1.82103 A7 1.98309 0.00000 -0.00013 0.00001 -0.00012 1.98297 A8 1.79796 0.00000 0.00014 0.00015 0.00029 1.79826 A9 1.92662 0.00000 -0.00006 -0.00003 -0.00008 1.92654 A10 1.96574 0.00000 -0.00008 0.00004 -0.00004 1.96570 A11 2.13836 0.00000 0.00019 -0.00006 0.00013 2.13849 A12 2.17902 0.00000 -0.00011 0.00002 -0.00009 2.17893 A13 1.95376 0.00000 0.00000 -0.00003 -0.00004 1.95373 A14 2.19301 -0.00001 -0.00006 -0.00002 -0.00008 2.19293 A15 2.13639 0.00002 0.00006 0.00006 0.00012 2.13651 A16 1.89165 0.00001 0.00006 -0.00001 0.00005 1.89171 A17 1.99805 -0.00001 0.00003 -0.00006 -0.00003 1.99802 A18 1.85306 -0.00001 -0.00015 -0.00012 -0.00026 1.85279 A19 2.00625 0.00001 0.00013 0.00008 0.00020 2.00646 A20 1.90193 0.00001 0.00006 0.00012 0.00019 1.90211 A21 1.80301 0.00000 -0.00016 -0.00002 -0.00019 1.80282 A22 2.00911 -0.00001 0.00003 -0.00005 -0.00002 2.00909 A23 2.19499 -0.00002 -0.00009 -0.00008 -0.00017 2.19482 A24 2.07868 0.00003 0.00006 0.00013 0.00019 2.07886 A25 1.86195 -0.00004 -0.00014 -0.00023 -0.00037 1.86158 A26 1.68755 0.00001 -0.00017 0.00010 -0.00007 1.68749 A27 1.94691 0.00001 0.00015 0.00008 0.00022 1.94714 A28 2.04338 0.00001 0.00010 -0.00001 0.00009 2.04347 A29 2.15404 0.00000 -0.00001 -0.00001 -0.00001 2.15403 A30 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A31 1.97218 0.00000 0.00001 0.00000 0.00002 1.97220 A32 2.15425 0.00000 0.00002 0.00000 0.00002 2.15427 A33 2.15886 0.00000 -0.00005 -0.00001 -0.00006 2.15880 A34 1.97005 0.00000 0.00003 0.00002 0.00005 1.97010 D1 0.88434 0.00000 0.00007 0.00022 0.00028 0.88462 D2 -3.13923 0.00000 -0.00002 0.00015 0.00013 -3.13910 D3 -1.04244 0.00001 -0.00009 0.00013 0.00004 -1.04240 D4 -2.29527 0.00000 0.00025 0.00022 0.00046 -2.29481 D5 -0.03565 0.00001 0.00016 0.00015 0.00032 -0.03534 D6 2.06113 0.00001 0.00009 0.00014 0.00022 2.06135 D7 -0.00138 0.00000 -0.00008 -0.00014 -0.00021 -0.00160 D8 3.10896 0.00000 -0.00020 0.00007 -0.00013 3.10883 D9 -3.10211 0.00000 -0.00028 -0.00014 -0.00041 -3.10252 D10 0.00824 0.00000 -0.00040 0.00006 -0.00033 0.00791 D11 -0.78911 0.00000 0.00000 -0.00020 -0.00020 -0.78932 D12 2.36425 0.00001 0.00001 -0.00006 -0.00005 2.36420 D13 -3.04625 -0.00001 -0.00001 -0.00018 -0.00019 -3.04644 D14 0.10711 0.00000 0.00000 -0.00003 -0.00004 0.10708 D15 1.15250 -0.00002 0.00004 -0.00025 -0.00021 1.15229 D16 -1.97732 0.00000 0.00004 -0.00010 -0.00006 -1.97738 D17 -0.99882 -0.00001 0.00024 0.00011 0.00035 -0.99848 D18 1.00677 -0.00001 0.00029 0.00017 0.00046 1.00723 D19 -3.02767 0.00000 0.00014 0.00024 0.00039 -3.02728 D20 -1.02208 0.00001 0.00020 0.00030 0.00050 -1.02157 D21 1.13239 0.00000 0.00024 0.00016 0.00040 1.13279 D22 3.13799 0.00001 0.00030 0.00022 0.00052 3.13851 D23 -0.10862 0.00001 0.00000 0.00016 0.00016 -0.10846 D24 3.02491 0.00001 -0.00007 0.00028 0.00021 3.02511 D25 3.02088 0.00000 -0.00001 0.00001 0.00000 3.02088 D26 -0.12878 0.00000 -0.00007 0.00013 0.00005 -0.12873 D27 3.13011 -0.00001 0.00003 -0.00008 -0.00005 3.13005 D28 -0.01927 -0.00001 0.00015 -0.00016 -0.00001 -0.01927 D29 0.00175 0.00000 0.00004 0.00008 0.00012 0.00187 D30 3.13556 0.00001 0.00016 0.00000 0.00016 3.13573 D31 0.94688 0.00001 -0.00002 -0.00002 -0.00004 0.94684 D32 -3.07136 0.00001 0.00023 0.00003 0.00026 -3.07110 D33 -1.09415 0.00000 -0.00005 -0.00010 -0.00015 -1.09429 D34 -2.18694 0.00000 0.00004 -0.00013 -0.00009 -2.18703 D35 0.07800 0.00001 0.00029 -0.00008 0.00021 0.07821 D36 2.05521 -0.00001 0.00002 -0.00021 -0.00019 2.05502 D37 3.13959 0.00000 0.00001 0.00017 0.00017 3.13977 D38 -0.00106 0.00000 0.00012 -0.00015 -0.00003 -0.00109 D39 -0.01086 0.00001 -0.00007 0.00030 0.00023 -0.01064 D40 3.13166 0.00000 0.00004 -0.00002 0.00002 3.13169 D41 -0.91322 0.00000 0.00006 0.00003 0.00008 -0.91314 D42 2.25739 0.00000 0.00017 -0.00016 0.00001 2.25740 D43 3.10957 0.00000 -0.00014 0.00005 -0.00009 3.10949 D44 -0.00300 0.00000 -0.00002 -0.00013 -0.00016 -0.00316 D45 1.09612 -0.00001 -0.00005 -0.00005 -0.00010 1.09602 D46 -2.01646 -0.00001 0.00006 -0.00023 -0.00017 -2.01663 D47 1.10765 0.00001 0.00040 0.00031 0.00071 1.10835 D48 -0.92649 0.00000 0.00038 0.00032 0.00069 -0.92580 D49 -3.06732 -0.00001 0.00029 0.00018 0.00046 -3.06685 D50 -0.06646 -0.00002 -0.00043 -0.00039 -0.00082 -0.06728 D51 1.86947 -0.00006 -0.00063 -0.00057 -0.00120 1.86827 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001444 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-1.184141D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4938 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1044 -DE/DX = 0.0001 ! ! R6 R(2,12) 1.881 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4853 -DE/DX = 0.0 ! ! R8 R(3,17) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.53 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.508 -DE/DX = -0.0001 ! ! R12 R(5,9) 1.108 -DE/DX = 0.0 ! ! R13 R(5,13) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0799 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4561 -DE/DX = 0.0001 ! ! R16 R(12,13) 1.6971 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0808 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1362 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5885 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2353 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1995 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.3541 -DE/DX = 0.0 ! ! A6 A(1,2,12) 104.3433 -DE/DX = 0.0 ! ! A7 A(3,2,8) 113.6226 -DE/DX = 0.0 ! ! A8 A(3,2,12) 103.0157 -DE/DX = 0.0 ! ! A9 A(8,2,12) 110.3873 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6285 -DE/DX = 0.0 ! ! A11 A(2,3,17) 122.519 -DE/DX = 0.0 ! ! A12 A(4,3,17) 124.8487 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9423 -DE/DX = 0.0 ! ! A14 A(3,4,14) 125.65 -DE/DX = 0.0 ! ! A15 A(5,4,14) 122.4061 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3838 -DE/DX = 0.0 ! ! A17 A(4,5,9) 114.4801 -DE/DX = 0.0 ! ! A18 A(4,5,13) 106.1723 -DE/DX = 0.0 ! ! A19 A(6,5,9) 114.9497 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.9725 -DE/DX = 0.0 ! ! A21 A(9,5,13) 103.3047 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.7636 -DE/DX = 0.0 ! ! A24 A(5,6,10) 119.0995 -DE/DX = 0.0 ! ! A25 A(2,12,11) 106.6821 -DE/DX = 0.0 ! ! A26 A(2,12,13) 96.6896 -DE/DX = 0.0 ! ! A27 A(11,12,13) 111.55 -DE/DX = 0.0 ! ! A28 A(5,13,12) 117.0769 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.4177 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.5845 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9978 -DE/DX = 0.0 ! ! A32 A(3,17,18) 123.4294 -DE/DX = 0.0 ! ! A33 A(3,17,19) 123.6938 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.8755 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.6689 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8646 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -59.7277 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -131.5093 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -2.0428 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 118.0941 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0793 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 178.1304 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.7375 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.4721 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -45.2129 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) 135.4616 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -174.5373 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) 6.1372 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) 66.0334 -DE/DX = 0.0 ! ! D16 D(12,2,3,17) -113.2921 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) -57.2284 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) 57.6838 -DE/DX = 0.0 ! ! D19 D(3,2,12,11) -173.4728 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) -58.5606 -DE/DX = 0.0 ! ! D21 D(8,2,12,11) 64.8812 -DE/DX = 0.0 ! ! D22 D(8,2,12,13) 179.7934 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -6.2232 -DE/DX = 0.0 ! ! D24 D(2,3,4,14) 173.3144 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 173.0838 -DE/DX = 0.0 ! ! D26 D(17,3,4,14) -7.3786 -DE/DX = 0.0 ! ! D27 D(2,3,17,18) 179.3418 -DE/DX = 0.0 ! ! D28 D(2,3,17,19) -1.104 -DE/DX = 0.0 ! ! D29 D(4,3,17,18) 0.1004 -DE/DX = 0.0 ! ! D30 D(4,3,17,19) 179.6546 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 54.2524 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -175.9758 -DE/DX = 0.0 ! ! D33 D(3,4,5,13) -62.69 -DE/DX = 0.0 ! ! D34 D(14,4,5,6) -125.3025 -DE/DX = 0.0 ! ! D35 D(14,4,5,9) 4.4692 -DE/DX = 0.0 ! ! D36 D(14,4,5,13) 117.7551 -DE/DX = 0.0 ! ! D37 D(3,4,14,15) 179.8855 -DE/DX = 0.0 ! ! D38 D(3,4,14,16) -0.0608 -DE/DX = 0.0 ! ! D39 D(5,4,14,15) -0.6225 -DE/DX = 0.0 ! ! D40 D(5,4,14,16) 179.4312 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -52.3239 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 129.3387 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 178.1653 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -0.1721 -DE/DX = 0.0 ! ! D45 D(13,5,6,1) 62.8029 -DE/DX = 0.0 ! ! D46 D(13,5,6,10) -115.5345 -DE/DX = 0.0 ! ! D47 D(4,5,13,12) 63.4634 -DE/DX = 0.0 ! ! D48 D(6,5,13,12) -53.0841 -DE/DX = 0.0 ! ! D49 D(9,5,13,12) -175.7442 -DE/DX = 0.0 ! ! D50 D(2,12,13,5) -3.8079 -DE/DX = 0.0 ! ! D51 D(11,12,13,5) 107.1125 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703110 -0.742209 -0.045368 2 6 0 -0.850763 0.472960 -0.901591 3 6 0 -2.243595 0.575012 -1.467188 4 6 0 -2.737593 -0.717808 -2.006348 5 6 0 -1.651881 -1.795708 -1.991463 6 6 0 -1.106433 -1.902015 -0.589583 7 1 0 -0.254418 -0.634268 0.935268 8 1 0 -0.503503 1.399327 -0.410610 9 1 0 -1.954166 -2.758206 -2.449599 10 1 0 -1.044230 -2.873678 -0.122537 11 8 0 1.545149 -0.167402 -1.941005 12 16 0 0.196839 0.103538 -2.419515 13 8 0 -0.603518 -1.323788 -2.869499 14 6 0 -3.972173 -0.953538 -2.450061 15 1 0 -4.293103 -1.910721 -2.837682 16 1 0 -4.756392 -0.208772 -2.460980 17 6 0 -2.930557 1.720647 -1.481923 18 1 0 -3.925850 1.812835 -1.892969 19 1 0 -2.554962 2.649527 -1.079429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493839 0.000000 3 C 2.475830 1.506750 0.000000 4 C 2.825802 2.489687 1.485298 0.000000 5 C 2.407760 2.641299 2.499060 1.529987 0.000000 6 C 1.343126 2.408988 2.863388 2.463789 1.508006 7 H 1.083801 2.226125 3.345292 3.850486 3.444938 8 H 2.181610 1.104449 2.196309 3.466958 3.745145 9 H 3.377826 3.748902 3.487011 2.230125 1.108002 10 H 2.159971 3.441560 3.891018 3.326259 2.241460 11 O 2.996416 2.689022 3.889763 4.318459 3.588164 12 S 2.676148 1.880966 2.661753 3.075094 2.684796 13 O 2.885111 2.676209 2.874330 2.380445 1.446624 14 C 4.063740 3.765084 2.508085 1.332906 2.510641 15 H 4.695794 4.613034 3.501086 2.129265 2.775854 16 H 4.748561 4.260328 2.813555 2.131046 3.518068 17 C 3.618131 2.493803 1.335895 2.501663 3.776161 18 H 4.508651 3.497750 2.131544 2.798029 4.266406 19 H 4.000314 2.770084 2.133289 3.497353 4.626821 6 7 8 9 10 6 C 0.000000 7 H 2.158305 0.000000 8 H 3.360716 2.451314 0.000000 9 H 2.216163 4.342532 4.852523 0.000000 10 H 1.079875 2.599560 4.316705 2.501307 0.000000 11 O 3.444721 3.424814 2.998954 4.383622 4.163608 12 S 3.011546 3.464471 2.491033 3.580127 3.959820 13 O 2.405263 3.882469 3.670354 2.014478 3.184680 14 C 3.545907 5.038263 4.661224 2.707246 4.204421 15 H 3.899858 5.672342 5.586427 2.517829 4.342173 16 H 4.437500 5.655380 4.987692 3.788432 5.133243 17 C 4.152997 4.306990 2.672369 4.685068 5.149173 18 H 4.842318 5.240864 3.752444 5.009171 5.779409 19 H 4.801534 4.487184 2.493754 5.610874 5.805493 11 12 13 14 15 11 O 0.000000 12 S 1.456132 0.000000 13 O 2.610766 1.697150 0.000000 14 C 5.596248 4.301047 3.414799 0.000000 15 H 6.158602 4.938793 3.736113 1.081409 0.000000 16 H 6.323093 4.963240 4.319318 1.081570 1.803655 17 C 4.879286 3.643450 4.075422 3.028782 4.108703 18 H 5.818546 4.493941 4.672249 2.822290 3.859045 19 H 5.048596 3.981243 4.774906 4.107213 5.187336 16 17 18 19 16 H 0.000000 17 C 2.831057 0.000000 18 H 2.258170 1.080770 0.000000 19 H 3.863270 1.079765 1.800343 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 0.540714 -0.127788 1.716956 2 6 0 0.334441 0.959733 0.713809 3 6 0 -1.070576 0.939975 0.169907 4 6 0 -1.526287 -0.428065 -0.186330 5 6 0 -0.401980 -1.457438 -0.055237 6 6 0 0.170681 -1.361613 1.336510 7 1 0 1.001755 0.122161 2.665424 8 1 0 0.656047 1.953409 1.072954 9 1 0 -0.676776 -2.481114 -0.378107 10 1 0 0.276110 -2.261457 1.924130 11 8 0 2.734085 0.270892 -0.285214 12 16 0 1.368886 0.431342 -0.765638 13 8 0 0.613471 -1.068735 -1.009432 14 6 0 -2.758824 -0.761286 -0.569026 15 1 0 -3.051246 -1.771136 -0.822280 16 1 0 -3.569693 -0.051285 -0.659499 17 6 0 -1.798918 2.049990 0.021587 18 1 0 -2.803736 2.054064 -0.376393 19 1 0 -1.450592 3.035585 0.292076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647683 0.9800534 0.8638593 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17485 -1.11405 -1.04102 -1.01048 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80177 -0.78429 -0.71288 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61301 -0.60072 -0.56067 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47778 -0.47416 -0.45601 -0.43657 -0.41085 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32432 Alpha virt. eigenvalues -- -0.01178 -0.00286 0.01385 0.03073 0.04615 Alpha virt. eigenvalues -- 0.05557 0.11178 0.11457 0.12666 0.13098 Alpha virt. eigenvalues -- 0.13532 0.14639 0.18447 0.18841 0.19455 Alpha virt. eigenvalues -- 0.19810 0.20263 0.20497 0.20580 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21381 0.21588 0.21768 0.22625 Alpha virt. eigenvalues -- 0.22679 0.23121 0.26579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062141 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422821 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909732 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047528 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838357 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269209 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845603 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818534 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850714 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830717 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.659425 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812527 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.572767 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320770 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841008 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840586 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384505 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834866 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838191 Mulliken charges: 1 1 C -0.062141 2 C -0.422821 3 C 0.090268 4 C -0.047528 5 C 0.161643 6 C -0.269209 7 H 0.154397 8 H 0.181466 9 H 0.149286 10 H 0.169283 11 O -0.659425 12 S 1.187473 13 O -0.572767 14 C -0.320770 15 H 0.158992 16 H 0.159414 17 C -0.384505 18 H 0.165134 19 H 0.161809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092256 2 C -0.241355 3 C 0.090268 4 C -0.047528 5 C 0.310929 6 C -0.099926 11 O -0.659425 12 S 1.187473 13 O -0.572767 14 C -0.002364 17 C -0.057562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6574 Y= 1.1136 Z= 0.5420 Tot= 3.8614 N-N= 3.512193178138D+02 E-N=-6.304079907413D+02 KE=-3.450290882882D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H8O2S1|SJ1815|08-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7031104023,-0.7422092082,-0.0453683477|C,-0.85 07629425,0.4729598385,-0.9015909967|C,-2.2435945227,0.5750118392,-1.46 71877488|C,-2.7375928301,-0.7178075991,-2.0063477685|C,-1.6518811323,- 1.7957075174,-1.9914627003|C,-1.1064325857,-1.902014879,-0.589582722|H ,-0.2544179987,-0.6342680998,0.9352683966|H,-0.5035027648,1.3993267019 ,-0.4106096258|H,-1.95416622,-2.7582062657,-2.4495993874|H,-1.04423016 02,-2.8736778465,-0.1225372295|O,1.5451488634,-0.1674024693,-1.9410047 667|S,0.1968388015,0.1035382159,-2.4195145959|O,-0.6035179972,-1.32378 82973,-2.8694991259|C,-3.9721732966,-0.9535378035,-2.4500614977|H,-4.2 93102939,-1.9107209556,-2.8376818247|H,-4.7563919985,-0.2087718162,-2. 4609804438|C,-2.9305574229,1.7206468908,-1.4819234773|H,-3.9258499573, 1.8128353689,-1.8929690292|H,-2.5549622142,2.6495274025,-1.0794291087| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340879|RMSD=8.179e-009|RMSF =3.962e-005|Dipole=-1.427521,0.4588342,0.2440798|PG=C01 [X(C8H8O2S1)]| |@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 10:06:04 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Exercise 3 TS comp\DA1stC=CSJ1815product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7031104023,-0.7422092082,-0.0453683477 C,0,-0.8507629425,0.4729598385,-0.9015909967 C,0,-2.2435945227,0.5750118392,-1.4671877488 C,0,-2.7375928301,-0.7178075991,-2.0063477685 C,0,-1.6518811323,-1.7957075174,-1.9914627003 C,0,-1.1064325857,-1.902014879,-0.589582722 H,0,-0.2544179987,-0.6342680998,0.9352683966 H,0,-0.5035027648,1.3993267019,-0.4106096258 H,0,-1.95416622,-2.7582062657,-2.4495993874 H,0,-1.0442301602,-2.8736778465,-0.1225372295 O,0,1.5451488634,-0.1674024693,-1.9410047667 S,0,0.1968388015,0.1035382159,-2.4195145959 O,0,-0.6035179972,-1.3237882973,-2.8694991259 C,0,-3.9721732966,-0.9535378035,-2.4500614977 H,0,-4.293102939,-1.9107209556,-2.8376818247 H,0,-4.7563919985,-0.2087718162,-2.4609804438 C,0,-2.9305574229,1.7206468908,-1.4819234773 H,0,-3.9258499573,1.8128353689,-1.8929690292 H,0,-2.5549622142,2.6495274025,-1.0794291087 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4938 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3431 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1044 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.881 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4853 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.53 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3329 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.508 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.108 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.4466 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4561 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.6971 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0808 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0798 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1362 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5885 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.2353 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.1995 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 113.3541 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 104.3433 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 113.6226 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 103.0157 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 110.3873 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6285 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 122.519 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 124.8487 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9423 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 125.65 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 122.4061 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.3838 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 114.4801 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 106.1723 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 114.9497 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.9725 calculate D2E/DX2 analytically ! ! A21 A(9,5,13) 103.3047 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1134 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.7636 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 119.0995 calculate D2E/DX2 analytically ! ! A25 A(2,12,11) 106.6821 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 96.6896 calculate D2E/DX2 analytically ! ! A27 A(11,12,13) 111.55 calculate D2E/DX2 analytically ! ! A28 A(5,13,12) 117.0769 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 123.4177 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 123.5845 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.9978 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 123.4294 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 123.6938 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.8755 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.6689 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.8646 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) -59.7277 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -131.5093 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -2.0428 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) 118.0941 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0793 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 178.1304 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -177.7375 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.4721 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -45.2129 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) 135.4616 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -174.5373 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,17) 6.1372 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,4) 66.0334 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,17) -113.2921 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,11) -57.2284 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,13) 57.6838 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,11) -173.4728 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,13) -58.5606 calculate D2E/DX2 analytically ! ! D21 D(8,2,12,11) 64.8812 calculate D2E/DX2 analytically ! ! D22 D(8,2,12,13) 179.7934 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -6.2232 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,14) 173.3144 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,5) 173.0838 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,14) -7.3786 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,18) 179.3418 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,19) -1.104 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,18) 0.1004 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,19) 179.6546 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 54.2524 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -175.9758 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,13) -62.69 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,6) -125.3025 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,9) 4.4692 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,13) 117.7551 calculate D2E/DX2 analytically ! ! D37 D(3,4,14,15) 179.8855 calculate D2E/DX2 analytically ! ! D38 D(3,4,14,16) -0.0608 calculate D2E/DX2 analytically ! ! D39 D(5,4,14,15) -0.6225 calculate D2E/DX2 analytically ! ! D40 D(5,4,14,16) 179.4312 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -52.3239 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,10) 129.3387 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) 178.1653 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,10) -0.1721 calculate D2E/DX2 analytically ! ! D45 D(13,5,6,1) 62.8029 calculate D2E/DX2 analytically ! ! D46 D(13,5,6,10) -115.5345 calculate D2E/DX2 analytically ! ! D47 D(4,5,13,12) 63.4634 calculate D2E/DX2 analytically ! ! D48 D(6,5,13,12) -53.0841 calculate D2E/DX2 analytically ! ! D49 D(9,5,13,12) -175.7442 calculate D2E/DX2 analytically ! ! D50 D(2,12,13,5) -3.8079 calculate D2E/DX2 analytically ! ! D51 D(11,12,13,5) 107.1125 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 -0.703110 -0.742209 -0.045368 2 6 0 -0.850763 0.472960 -0.901591 3 6 0 -2.243595 0.575012 -1.467188 4 6 0 -2.737593 -0.717808 -2.006348 5 6 0 -1.651881 -1.795708 -1.991463 6 6 0 -1.106433 -1.902015 -0.589583 7 1 0 -0.254418 -0.634268 0.935268 8 1 0 -0.503503 1.399327 -0.410610 9 1 0 -1.954166 -2.758206 -2.449599 10 1 0 -1.044230 -2.873678 -0.122537 11 8 0 1.545149 -0.167402 -1.941005 12 16 0 0.196839 0.103538 -2.419515 13 8 0 -0.603518 -1.323788 -2.869499 14 6 0 -3.972173 -0.953538 -2.450061 15 1 0 -4.293103 -1.910721 -2.837682 16 1 0 -4.756392 -0.208772 -2.460980 17 6 0 -2.930557 1.720647 -1.481923 18 1 0 -3.925850 1.812835 -1.892969 19 1 0 -2.554962 2.649527 -1.079429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493839 0.000000 3 C 2.475830 1.506750 0.000000 4 C 2.825802 2.489687 1.485298 0.000000 5 C 2.407760 2.641299 2.499060 1.529987 0.000000 6 C 1.343126 2.408988 2.863388 2.463789 1.508006 7 H 1.083801 2.226125 3.345292 3.850486 3.444938 8 H 2.181610 1.104449 2.196309 3.466958 3.745145 9 H 3.377826 3.748902 3.487011 2.230125 1.108002 10 H 2.159971 3.441560 3.891018 3.326259 2.241460 11 O 2.996416 2.689022 3.889763 4.318459 3.588164 12 S 2.676148 1.880966 2.661753 3.075094 2.684796 13 O 2.885111 2.676209 2.874330 2.380445 1.446624 14 C 4.063740 3.765084 2.508085 1.332906 2.510641 15 H 4.695794 4.613034 3.501086 2.129265 2.775854 16 H 4.748561 4.260328 2.813555 2.131046 3.518068 17 C 3.618131 2.493803 1.335895 2.501663 3.776161 18 H 4.508651 3.497750 2.131544 2.798029 4.266406 19 H 4.000314 2.770084 2.133289 3.497353 4.626821 6 7 8 9 10 6 C 0.000000 7 H 2.158305 0.000000 8 H 3.360716 2.451314 0.000000 9 H 2.216163 4.342532 4.852523 0.000000 10 H 1.079875 2.599560 4.316705 2.501307 0.000000 11 O 3.444721 3.424814 2.998954 4.383622 4.163608 12 S 3.011546 3.464471 2.491033 3.580127 3.959820 13 O 2.405263 3.882469 3.670354 2.014478 3.184680 14 C 3.545907 5.038263 4.661224 2.707246 4.204421 15 H 3.899858 5.672342 5.586427 2.517829 4.342173 16 H 4.437500 5.655380 4.987692 3.788432 5.133243 17 C 4.152997 4.306990 2.672369 4.685068 5.149173 18 H 4.842318 5.240864 3.752444 5.009171 5.779409 19 H 4.801534 4.487184 2.493754 5.610874 5.805493 11 12 13 14 15 11 O 0.000000 12 S 1.456132 0.000000 13 O 2.610766 1.697150 0.000000 14 C 5.596248 4.301047 3.414799 0.000000 15 H 6.158602 4.938793 3.736113 1.081409 0.000000 16 H 6.323093 4.963240 4.319318 1.081570 1.803655 17 C 4.879286 3.643450 4.075422 3.028782 4.108703 18 H 5.818546 4.493941 4.672249 2.822290 3.859045 19 H 5.048596 3.981243 4.774906 4.107213 5.187336 16 17 18 19 16 H 0.000000 17 C 2.831057 0.000000 18 H 2.258170 1.080770 0.000000 19 H 3.863270 1.079765 1.800343 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 0.540714 -0.127788 1.716956 2 6 0 0.334441 0.959733 0.713809 3 6 0 -1.070576 0.939975 0.169907 4 6 0 -1.526287 -0.428065 -0.186330 5 6 0 -0.401980 -1.457438 -0.055237 6 6 0 0.170681 -1.361613 1.336510 7 1 0 1.001755 0.122161 2.665424 8 1 0 0.656047 1.953409 1.072954 9 1 0 -0.676776 -2.481114 -0.378107 10 1 0 0.276110 -2.261457 1.924130 11 8 0 2.734085 0.270892 -0.285214 12 16 0 1.368886 0.431342 -0.765638 13 8 0 0.613471 -1.068735 -1.009432 14 6 0 -2.758824 -0.761286 -0.569026 15 1 0 -3.051246 -1.771136 -0.822280 16 1 0 -3.569693 -0.051285 -0.659499 17 6 0 -1.798918 2.049990 0.021587 18 1 0 -2.803736 2.054064 -0.376393 19 1 0 -1.450592 3.035585 0.292076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647683 0.9800534 0.8638593 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2193178138 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:\Exercise 3 TS comp\DA1stC=CSJ1815product.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) = -0.340879018907E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17485 -1.11405 -1.04102 -1.01048 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80177 -0.78429 -0.71288 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61301 -0.60072 -0.56067 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47778 -0.47416 -0.45601 -0.43657 -0.41085 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32432 Alpha virt. eigenvalues -- -0.01178 -0.00286 0.01385 0.03073 0.04615 Alpha virt. eigenvalues -- 0.05557 0.11178 0.11457 0.12666 0.13098 Alpha virt. eigenvalues -- 0.13532 0.14639 0.18447 0.18841 0.19455 Alpha virt. eigenvalues -- 0.19810 0.20263 0.20497 0.20580 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21381 0.21588 0.21768 0.22625 Alpha virt. eigenvalues -- 0.22679 0.23121 0.26579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062141 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422821 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909732 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047528 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838357 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269209 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845603 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818534 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850714 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830717 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.659425 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812527 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.572767 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320770 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841008 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840586 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384505 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834866 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838191 Mulliken charges: 1 1 C -0.062141 2 C -0.422821 3 C 0.090268 4 C -0.047528 5 C 0.161643 6 C -0.269209 7 H 0.154397 8 H 0.181466 9 H 0.149286 10 H 0.169283 11 O -0.659425 12 S 1.187473 13 O -0.572767 14 C -0.320770 15 H 0.158992 16 H 0.159414 17 C -0.384505 18 H 0.165134 19 H 0.161809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092256 2 C -0.241355 3 C 0.090268 4 C -0.047528 5 C 0.310929 6 C -0.099926 11 O -0.659425 12 S 1.187473 13 O -0.572767 14 C -0.002364 17 C -0.057563 APT charges: 1 1 C 0.005018 2 C -0.587430 3 C 0.227572 4 C -0.057945 5 C 0.368144 6 C -0.387516 7 H 0.172497 8 H 0.173997 9 H 0.105452 10 H 0.204205 11 O -0.775155 12 S 1.476576 13 O -0.777633 14 C -0.411118 15 H 0.206531 16 H 0.174673 17 C -0.514681 18 H 0.186275 19 H 0.210550 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177516 2 C -0.413433 3 C 0.227572 4 C -0.057945 5 C 0.473596 6 C -0.183310 11 O -0.775155 12 S 1.476576 13 O -0.777633 14 C -0.029914 17 C -0.117856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6574 Y= 1.1136 Z= 0.5420 Tot= 3.8614 N-N= 3.512193178138D+02 E-N=-6.304079907278D+02 KE=-3.450290883003D+01 Exact polarizability: 118.130 7.065 107.602 5.879 8.038 57.175 Approx polarizability: 88.051 8.807 85.181 7.781 8.362 44.207 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3876 -0.3290 -0.1291 0.1139 1.1682 1.5527 Low frequencies --- 61.4681 114.6070 173.0666 Diagonal vibrational polarizability: 21.1028692 26.0840351 22.3128290 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.4681 114.6070 173.0666 Red. masses -- 3.9472 6.6717 5.4277 Frc consts -- 0.0088 0.0516 0.0958 IR Inten -- 0.3076 3.4209 5.5194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.02 0.03 0.16 -0.10 -0.13 -0.01 -0.06 2 6 -0.02 -0.02 0.03 -0.02 0.11 -0.15 0.02 -0.03 -0.13 3 6 0.01 -0.01 -0.05 -0.07 0.02 -0.03 0.01 0.02 -0.09 4 6 -0.03 -0.02 0.04 -0.02 0.00 -0.01 -0.01 0.03 -0.10 5 6 0.01 0.01 -0.09 0.03 0.06 -0.04 -0.03 0.00 -0.10 6 6 0.02 -0.06 -0.09 0.09 0.13 -0.07 -0.20 0.00 -0.03 7 1 -0.04 -0.11 0.00 0.04 0.21 -0.12 -0.20 0.01 -0.03 8 1 -0.06 -0.03 0.10 -0.04 0.14 -0.22 0.07 -0.03 -0.14 9 1 0.03 0.02 -0.16 0.07 0.03 0.00 -0.06 0.01 -0.12 10 1 0.04 -0.09 -0.14 0.15 0.15 -0.05 -0.35 0.03 0.03 11 8 0.00 -0.02 0.10 -0.01 -0.31 0.26 0.10 0.25 0.05 12 16 0.03 0.05 0.04 0.11 -0.03 -0.02 0.10 -0.08 -0.04 13 8 -0.02 0.10 -0.09 -0.06 0.09 -0.13 0.15 -0.12 0.05 14 6 -0.10 -0.06 0.30 -0.02 -0.07 0.05 -0.10 0.02 0.21 15 1 -0.13 -0.07 0.38 0.03 -0.10 0.09 -0.17 0.02 0.30 16 1 -0.13 -0.08 0.45 -0.06 -0.12 0.08 -0.12 0.03 0.37 17 6 0.09 0.01 -0.26 -0.22 -0.05 0.19 -0.06 0.01 0.18 18 1 0.13 0.02 -0.36 -0.28 -0.13 0.36 -0.11 0.03 0.30 19 1 0.11 0.03 -0.34 -0.28 -0.03 0.22 -0.06 -0.02 0.28 4 5 6 A A A Frequencies -- 216.9153 288.5357 300.3738 Red. masses -- 6.8225 8.0399 3.0544 Frc consts -- 0.1891 0.3944 0.1624 IR Inten -- 19.7662 10.7180 2.0059 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.11 0.08 -0.02 -0.02 0.06 -0.02 -0.03 2 6 0.00 -0.02 -0.05 0.03 -0.04 -0.03 -0.03 0.03 0.04 3 6 -0.01 -0.01 0.04 -0.02 -0.11 0.03 0.00 0.02 0.01 4 6 -0.04 0.00 0.07 -0.18 -0.08 0.10 0.04 0.01 -0.02 5 6 -0.07 -0.04 0.06 -0.14 0.01 0.09 0.01 -0.01 -0.03 6 6 0.18 -0.04 -0.05 -0.07 0.00 0.06 0.08 -0.02 -0.05 7 1 0.47 -0.04 -0.23 0.22 -0.03 -0.08 0.15 -0.06 -0.07 8 1 0.05 -0.02 -0.10 -0.08 -0.01 -0.03 -0.05 0.03 0.06 9 1 -0.13 -0.03 0.10 -0.01 0.00 0.03 -0.04 0.00 -0.03 10 1 0.36 -0.05 -0.09 -0.13 0.01 0.10 0.20 -0.04 -0.10 11 8 -0.11 0.29 0.34 0.29 0.11 -0.15 -0.01 -0.05 -0.02 12 16 -0.03 -0.13 -0.05 0.20 -0.03 0.06 -0.02 0.01 0.03 13 8 -0.13 -0.05 -0.05 -0.23 0.23 0.03 0.12 -0.09 0.07 14 6 -0.03 0.10 -0.08 -0.16 0.06 -0.11 -0.04 0.25 0.04 15 1 -0.08 0.13 -0.13 -0.24 0.10 -0.16 -0.27 0.33 -0.01 16 1 0.04 0.17 -0.15 -0.06 0.16 -0.22 0.09 0.42 0.16 17 6 0.06 0.03 -0.05 -0.12 -0.19 -0.07 -0.19 -0.11 -0.08 18 1 0.06 0.07 -0.04 -0.15 -0.35 0.01 -0.16 -0.34 -0.16 19 1 0.13 0.03 -0.12 -0.20 -0.11 -0.26 -0.41 -0.03 -0.10 7 8 9 A A A Frequencies -- 348.9543 362.2381 394.3364 Red. masses -- 3.9304 4.6272 2.7050 Frc consts -- 0.2820 0.3577 0.2478 IR Inten -- 8.5176 12.1335 5.3159 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 -0.16 0.05 0.00 0.00 -0.07 0.08 0.02 2 6 -0.04 0.00 -0.05 0.11 -0.04 -0.08 -0.08 -0.01 -0.04 3 6 -0.07 -0.01 -0.03 0.11 -0.16 -0.03 -0.06 -0.11 -0.10 4 6 -0.11 0.02 -0.05 0.02 -0.13 -0.01 -0.06 -0.12 -0.06 5 6 -0.10 0.04 0.00 0.05 -0.07 0.03 0.03 -0.05 0.02 6 6 -0.06 -0.02 -0.02 -0.17 0.02 0.13 0.16 0.03 -0.03 7 1 0.63 -0.12 -0.34 0.03 0.04 -0.01 -0.18 0.16 0.06 8 1 -0.14 0.01 0.04 0.05 -0.03 -0.05 -0.18 0.04 -0.08 9 1 -0.09 0.05 -0.06 0.20 -0.10 0.01 0.09 -0.08 0.08 10 1 -0.05 -0.02 -0.03 -0.51 0.10 0.30 0.42 0.02 -0.08 11 8 0.00 -0.08 0.00 -0.12 -0.04 0.12 0.03 0.00 -0.04 12 16 0.01 0.09 0.03 -0.02 0.14 -0.11 0.00 0.02 0.05 13 8 0.12 -0.04 0.20 0.00 0.07 0.02 0.02 -0.01 0.01 14 6 -0.09 -0.12 -0.03 -0.05 0.11 0.00 -0.13 0.07 -0.02 15 1 0.03 -0.17 0.01 -0.29 0.20 -0.01 -0.37 0.13 0.05 16 1 -0.18 -0.23 -0.05 0.12 0.32 0.04 0.03 0.26 -0.04 17 6 0.04 0.08 0.02 0.11 -0.16 0.02 0.12 0.03 0.07 18 1 0.04 0.22 0.03 0.08 -0.15 0.10 0.11 0.33 0.13 19 1 0.17 0.03 0.05 0.13 -0.17 0.01 0.37 -0.09 0.20 10 11 12 A A A Frequencies -- 445.6247 470.3284 529.6665 Red. masses -- 3.3192 3.8459 3.1584 Frc consts -- 0.3884 0.5013 0.5221 IR Inten -- 15.2152 4.2817 20.9012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 2 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 3 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 4 6 -0.08 -0.03 0.22 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 5 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 6 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 7 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 8 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 9 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 10 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 11 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 12 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 13 8 0.12 -0.03 0.05 0.05 -0.08 -0.13 0.06 0.05 0.03 14 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 15 1 0.08 0.12 -0.53 0.02 0.07 -0.48 -0.09 -0.04 0.06 16 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 17 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 18 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 19 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 13 14 15 A A A Frequencies -- 559.9403 609.5718 615.3687 Red. masses -- 2.6948 2.2196 1.6007 Frc consts -- 0.4978 0.4859 0.3571 IR Inten -- 8.0502 10.6852 7.2853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.07 -0.09 0.03 -0.12 0.02 -0.02 0.04 2 6 0.15 0.02 0.01 0.03 0.12 -0.01 -0.01 -0.06 -0.01 3 6 0.16 -0.02 -0.03 0.05 -0.02 0.03 0.01 0.02 -0.10 4 6 -0.10 0.06 -0.01 0.04 -0.02 0.01 0.03 0.02 -0.10 5 6 -0.11 0.07 -0.03 -0.07 -0.09 0.00 0.03 0.04 0.03 6 6 0.07 0.03 -0.10 0.00 -0.02 -0.07 0.03 -0.03 0.06 7 1 -0.27 -0.02 0.17 -0.12 -0.02 -0.08 0.09 0.02 0.00 8 1 0.17 0.01 0.02 0.05 0.10 -0.01 -0.02 -0.06 0.00 9 1 -0.19 0.08 0.00 0.00 -0.07 -0.11 0.07 0.03 0.02 10 1 0.32 -0.04 -0.26 0.22 0.02 -0.06 0.06 -0.05 0.01 11 8 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.02 0.00 -0.01 12 16 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.04 0.00 13 8 0.00 -0.06 0.08 -0.03 0.10 0.14 0.00 0.09 0.03 14 6 -0.08 -0.05 -0.03 0.04 -0.01 0.01 0.00 0.01 0.01 15 1 0.08 -0.13 0.07 0.15 0.06 -0.38 0.11 0.10 -0.48 16 1 -0.18 -0.19 -0.17 -0.05 -0.07 0.40 -0.15 -0.08 0.60 17 6 0.05 -0.11 0.01 0.05 -0.04 0.01 -0.02 0.01 0.00 18 1 -0.10 -0.37 0.36 0.23 0.00 -0.44 -0.17 -0.03 0.39 19 1 0.00 -0.01 -0.34 -0.14 -0.09 0.45 0.11 0.05 -0.29 16 17 18 A A A Frequencies -- 629.3900 699.4218 752.7591 Red. masses -- 2.6818 3.4248 4.6444 Frc consts -- 0.6259 0.9871 1.5506 IR Inten -- 58.3876 41.8537 4.2411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 -0.01 0.05 2 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 3 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 4 6 -0.01 0.03 -0.01 0.09 -0.03 -0.11 -0.11 -0.07 0.35 5 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 6 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 7 1 -0.11 0.09 0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 8 1 0.02 -0.06 -0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 9 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 10 1 0.02 -0.02 0.07 0.27 0.01 -0.08 -0.09 0.00 -0.06 11 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 12 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 13 8 -0.11 -0.20 -0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 14 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 15 1 0.17 0.06 -0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 16 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 17 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 18 1 0.10 0.02 -0.32 -0.12 0.04 0.37 -0.03 0.06 0.06 19 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 19 20 21 A A A Frequencies -- 819.6588 841.0640 860.3023 Red. masses -- 2.2636 3.9802 1.9132 Frc consts -- 0.8960 1.6589 0.8343 IR Inten -- 11.4106 4.9128 7.3376 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 2 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 3 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 4 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 5 6 0.07 -0.08 0.02 0.07 0.13 0.11 0.01 -0.13 -0.01 6 6 0.11 -0.07 0.01 -0.03 -0.16 0.20 -0.08 0.03 0.03 7 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 8 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 9 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 10 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 12 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 13 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 14 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 15 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 16 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 17 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 18 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 19 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 22 23 24 A A A Frequencies -- 930.1062 947.7563 965.3095 Red. masses -- 1.7857 1.5813 1.5875 Frc consts -- 0.9102 0.8369 0.8716 IR Inten -- 7.6351 4.3957 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 -0.04 0.02 -0.01 -0.14 0.01 0.06 2 6 0.07 0.07 0.00 -0.11 -0.06 -0.02 0.06 0.03 -0.01 3 6 -0.02 0.00 0.00 0.04 0.00 0.01 -0.01 0.00 0.01 4 6 0.02 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.17 0.03 0.00 0.05 -0.01 0.03 0.02 -0.01 6 6 -0.04 -0.03 0.02 0.05 0.01 -0.04 0.12 -0.03 -0.05 7 1 -0.16 -0.06 0.06 0.14 0.09 -0.12 0.64 -0.18 -0.26 8 1 0.13 0.03 0.03 -0.25 -0.02 0.04 0.26 0.00 -0.12 9 1 -0.13 0.16 0.07 -0.08 0.06 0.02 -0.03 0.02 0.01 10 1 0.10 -0.16 -0.21 -0.30 0.04 0.06 -0.49 0.03 0.16 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 16 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 13 8 -0.02 -0.02 0.00 -0.02 -0.01 0.03 -0.03 -0.01 0.03 14 6 0.04 -0.13 -0.01 0.03 -0.06 0.00 -0.01 -0.01 -0.01 15 1 -0.54 0.12 -0.12 -0.24 0.06 -0.06 -0.04 0.00 0.01 16 1 0.42 0.40 0.18 0.20 0.18 0.08 0.00 0.01 0.01 17 6 -0.04 -0.01 -0.02 0.12 0.05 0.05 -0.04 -0.03 -0.02 18 1 -0.03 0.19 0.00 0.10 -0.57 -0.03 -0.03 0.22 0.01 19 1 0.13 -0.07 0.05 -0.42 0.24 -0.13 0.17 -0.10 0.06 25 26 27 A A A Frequencies -- 1027.2298 1030.2952 1041.7653 Red. masses -- 3.5239 1.3595 1.3571 Frc consts -- 2.1908 0.8502 0.8677 IR Inten -- 105.0879 35.0107 108.3018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 0.07 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 3 6 -0.03 -0.01 0.00 -0.02 -0.01 0.05 0.00 0.00 -0.01 4 6 -0.01 -0.05 0.01 0.01 0.00 -0.02 0.01 0.00 -0.05 5 6 0.29 0.11 -0.15 -0.01 0.00 0.00 0.02 0.01 0.01 6 6 -0.07 0.00 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 7 1 0.09 -0.07 -0.03 -0.02 0.00 0.01 0.01 -0.04 -0.01 8 1 -0.17 0.07 0.10 0.06 0.02 -0.10 -0.03 -0.02 0.08 9 1 0.52 -0.07 0.03 -0.02 0.00 0.00 0.06 -0.03 0.11 10 1 0.13 -0.27 -0.45 -0.01 0.00 0.01 0.00 -0.01 -0.04 11 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 14 6 -0.03 0.07 -0.02 -0.01 -0.01 0.05 -0.04 -0.02 0.15 15 1 0.18 -0.06 0.15 0.05 0.04 -0.20 0.19 0.10 -0.62 16 1 -0.20 -0.16 -0.04 0.06 0.04 -0.20 0.15 0.10 -0.63 17 6 0.03 0.03 -0.01 0.06 0.02 -0.15 -0.02 0.00 0.04 18 1 -0.01 -0.10 0.05 -0.24 -0.09 0.61 0.07 0.03 -0.19 19 1 -0.14 0.06 0.06 -0.24 -0.08 0.60 0.07 0.03 -0.19 28 29 30 A A A Frequencies -- 1069.2817 1076.9564 1086.2004 Red. masses -- 1.7462 3.9971 1.6474 Frc consts -- 1.1763 2.7314 1.1452 IR Inten -- 36.4422 175.1886 59.4738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 0.03 -0.04 0.02 -0.02 0.03 -0.01 2 6 0.03 -0.08 0.00 -0.07 0.07 0.02 0.06 -0.05 -0.02 3 6 -0.01 0.00 0.01 -0.03 -0.03 -0.04 0.01 0.02 0.03 4 6 0.00 -0.02 0.01 0.02 -0.03 0.00 -0.01 0.03 0.00 5 6 0.03 0.05 0.14 0.00 0.04 0.06 0.01 -0.01 -0.07 6 6 -0.03 0.07 -0.13 -0.01 -0.03 -0.03 0.02 0.03 0.03 7 1 -0.05 -0.33 0.00 -0.09 -0.21 0.11 0.07 0.27 -0.12 8 1 0.04 -0.21 0.37 0.24 0.21 -0.66 -0.27 -0.21 0.75 9 1 0.24 -0.19 0.70 0.14 -0.02 0.05 0.00 0.06 -0.26 10 1 -0.03 0.11 -0.05 -0.17 -0.18 -0.22 0.14 0.15 0.19 11 8 0.01 0.00 0.00 0.33 -0.04 0.11 0.12 -0.01 0.04 12 16 -0.01 0.00 0.00 -0.16 0.02 -0.05 -0.07 -0.01 -0.02 13 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 14 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 15 1 0.05 -0.03 0.10 0.13 -0.02 0.01 -0.09 0.02 -0.02 16 1 -0.07 -0.05 0.10 -0.06 -0.05 -0.02 0.05 0.05 -0.01 17 6 0.00 0.00 -0.02 0.04 0.01 0.04 -0.02 -0.01 -0.02 18 1 -0.03 0.01 0.05 0.05 -0.19 -0.05 -0.03 0.09 0.04 19 1 -0.02 -0.01 0.06 -0.10 0.08 -0.11 0.05 -0.05 0.08 31 32 33 A A A Frequencies -- 1115.2226 1146.5349 1192.4555 Red. masses -- 1.7690 1.1692 1.2261 Frc consts -- 1.2963 0.9056 1.0272 IR Inten -- 88.8827 1.9797 3.2482 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 3 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 4 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 5 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 6 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 7 1 -0.11 0.09 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 8 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 9 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 10 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 11 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 14 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 15 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 16 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.09 0.04 17 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 18 1 0.00 0.01 0.00 0.00 0.05 0.01 -0.01 0.05 0.01 19 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 34 35 36 A A A Frequencies -- 1198.3107 1229.8831 1262.8401 Red. masses -- 1.9547 2.0961 1.8221 Frc consts -- 1.6537 1.8681 1.7121 IR Inten -- 21.0945 8.2207 42.6163 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.03 -0.01 -0.04 0.02 -0.07 2 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 3 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 4 6 -0.06 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 5 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 6 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 7 1 0.01 0.03 -0.01 0.00 0.06 -0.02 0.02 0.53 -0.22 8 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 9 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 10 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 11 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 16 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.03 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 14 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 15 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 16 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 17 6 -0.02 -0.05 -0.01 -0.01 -0.03 -0.01 -0.02 0.02 -0.01 18 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 19 1 0.20 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 37 38 39 A A A Frequencies -- 1311.1928 1313.6533 1330.6644 Red. masses -- 2.1630 2.4508 1.2069 Frc consts -- 2.1910 2.4918 1.2591 IR Inten -- 14.5160 6.7747 18.6477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.11 -0.02 0.09 -0.07 -0.01 0.01 -0.02 2 6 -0.03 -0.10 0.03 0.11 -0.04 0.09 0.05 -0.02 0.04 3 6 0.09 0.06 0.04 -0.16 -0.10 -0.08 -0.07 0.01 -0.02 4 6 0.03 -0.07 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 5 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 -0.02 0.01 -0.01 6 6 0.07 0.03 0.16 0.04 0.01 0.08 0.01 0.00 0.01 7 1 -0.07 -0.63 0.14 0.00 -0.11 0.00 0.00 0.04 -0.02 8 1 -0.15 0.00 -0.06 0.12 -0.03 0.03 -0.07 0.05 -0.06 9 1 -0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.03 10 1 -0.20 -0.30 -0.36 -0.14 -0.25 -0.31 -0.01 -0.02 -0.02 11 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 15 1 -0.15 0.05 -0.03 0.35 -0.13 0.07 -0.39 0.16 -0.08 16 1 -0.15 -0.19 -0.08 0.39 0.48 0.18 -0.24 -0.33 -0.12 17 6 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.05 0.00 18 1 -0.02 0.28 0.03 0.01 -0.26 -0.03 -0.01 -0.57 -0.08 19 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 40 41 42 A A A Frequencies -- 1350.2288 1734.4664 1790.7248 Red. masses -- 1.4371 8.5843 9.7849 Frc consts -- 1.5437 15.2154 18.4870 IR Inten -- 48.4911 12.5494 9.0793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.15 0.55 0.12 0.01 -0.02 0.00 2 6 0.01 0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 3 6 -0.07 -0.09 -0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 4 6 0.01 0.11 0.02 0.01 -0.01 0.00 0.24 0.00 0.07 5 6 -0.01 -0.02 -0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 7 1 0.01 0.04 -0.01 0.11 0.02 0.30 0.00 0.02 0.00 8 1 0.16 -0.06 0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 9 1 0.15 -0.06 0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 10 1 0.00 -0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 14 6 0.07 0.00 0.02 -0.01 0.00 0.00 -0.20 -0.05 -0.06 15 1 -0.51 0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 16 1 -0.22 -0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 17 6 0.05 -0.04 0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 18 1 0.02 0.37 0.06 0.00 0.01 0.00 0.26 0.01 0.10 19 1 -0.47 0.17 -0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 43 44 45 A A A Frequencies -- 1804.9487 2706.3075 2720.4966 Red. masses -- 9.9168 1.0677 1.0709 Frc consts -- 19.0349 4.6074 4.6697 IR Inten -- 0.7814 56.2751 38.6204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 3 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 8 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.84 0.30 9 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 10 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.03 -0.01 16 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.03 0.00 17 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 18 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.19 0.01 -0.07 19 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.22 -0.05 46 47 48 A A A Frequencies -- 2723.8255 2729.0001 2756.5041 Red. masses -- 1.0942 1.0931 1.0730 Frc consts -- 4.7829 4.7965 4.8035 IR Inten -- 87.7418 71.8880 107.7483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 2 6 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 7 1 -0.01 0.00 -0.01 0.02 0.01 0.04 0.38 0.22 0.79 8 1 0.03 0.10 0.04 -0.09 -0.26 -0.09 0.03 0.10 0.03 9 1 0.02 0.09 0.03 0.01 0.03 0.01 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.04 0.33 -0.21 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 15 1 0.22 0.61 0.16 0.05 0.13 0.04 0.00 0.01 0.00 16 1 -0.55 0.43 -0.07 -0.11 0.08 -0.01 0.00 0.00 0.00 17 6 -0.01 -0.01 -0.01 0.06 0.04 0.03 0.00 0.00 0.00 18 1 0.13 -0.01 0.05 -0.64 0.05 -0.25 0.02 0.00 0.01 19 1 0.03 0.10 0.02 -0.16 -0.58 -0.14 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 2773.4877 2781.2921 2789.7854 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8990 4.8101 4.8373 IR Inten -- 153.4747 176.7829 144.9554 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 -0.02 -0.01 -0.05 8 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 9 1 0.02 0.05 0.02 0.01 0.03 0.01 0.01 0.02 0.01 10 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 -0.01 0.06 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 15 1 -0.02 -0.08 -0.02 0.17 0.59 0.15 0.09 0.31 0.08 16 1 -0.06 0.06 -0.01 0.45 -0.39 0.05 0.25 -0.21 0.03 17 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.05 -0.01 18 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 0.56 0.00 0.22 19 1 0.01 0.03 0.01 0.11 0.32 0.09 -0.21 -0.58 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 1084.079531841.472252089.16099 X 0.99940 -0.01033 0.03314 Y 0.01007 0.99992 0.00787 Z -0.03321 -0.00753 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07990 0.04704 0.04146 Rotational constants (GHZ): 1.66477 0.98005 0.86386 Zero-point vibrational energy 353079.7 (Joules/Mol) 84.38807 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.44 164.89 249.00 312.09 415.14 (Kelvin) 432.17 502.07 521.18 567.36 641.15 676.70 762.07 805.63 877.04 885.38 905.55 1006.31 1083.05 1179.30 1210.10 1237.78 1338.21 1363.61 1388.86 1477.95 1482.36 1498.87 1538.46 1549.50 1562.80 1604.55 1649.61 1715.68 1724.10 1769.53 1816.94 1886.51 1890.05 1914.53 1942.68 2495.51 2576.45 2596.92 3893.77 3914.18 3918.97 3926.42 3965.99 3990.43 4001.65 4013.87 Zero-point correction= 0.134481 (Hartree/Particle) Thermal correction to Energy= 0.144077 Thermal correction to Enthalpy= 0.145021 Thermal correction to Gibbs Free Energy= 0.099693 Sum of electronic and zero-point Energies= 0.100393 Sum of electronic and thermal Energies= 0.109989 Sum of electronic and thermal Enthalpies= 0.110933 Sum of electronic and thermal Free Energies= 0.065605 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.985 95.402 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.813 Vibrational 88.632 32.023 24.324 Vibration 1 0.597 1.973 4.410 Vibration 2 0.608 1.937 3.189 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.985 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.171 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.371 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.139547D-45 -45.855281 -105.585685 Total V=0 0.100354D+17 16.001534 36.844895 Vib (Bot) 0.222977D-59 -59.651740 -137.353208 Vib (Bot) 1 0.335893D+01 0.526201 1.211623 Vib (Bot) 2 0.178529D+01 0.251710 0.579583 Vib (Bot) 3 0.116327D+01 0.065680 0.151233 Vib (Bot) 4 0.913066D+00 -0.039498 -0.090947 Vib (Bot) 5 0.663300D+00 -0.178290 -0.410528 Vib (Bot) 6 0.633000D+00 -0.198596 -0.457284 Vib (Bot) 7 0.529080D+00 -0.276479 -0.636616 Vib (Bot) 8 0.505239D+00 -0.296503 -0.682723 Vib (Bot) 9 0.453857D+00 -0.343081 -0.789974 Vib (Bot) 10 0.386188D+00 -0.413202 -0.951432 Vib (Bot) 11 0.358532D+00 -0.445473 -1.025739 Vib (Bot) 12 0.302037D+00 -0.519940 -1.197207 Vib (Bot) 13 0.277586D+00 -0.556603 -1.281625 Vib (Bot) 14 0.242544D+00 -0.615210 -1.416573 Vib (Bot) 15 0.238808D+00 -0.621951 -1.432095 Vib (V=0) 0.160352D+03 2.205075 5.077372 Vib (V=0) 1 0.389594D+01 0.590612 1.359935 Vib (V=0) 2 0.235399D+01 0.371804 0.856111 Vib (V=0) 3 0.176617D+01 0.247033 0.568814 Vib (V=0) 4 0.154100D+01 0.187804 0.432434 Vib (V=0) 5 0.133064D+01 0.124061 0.285662 Vib (V=0) 6 0.130665D+01 0.116160 0.267469 Vib (V=0) 7 0.122796D+01 0.089184 0.205354 Vib (V=0) 8 0.121082D+01 0.083080 0.191299 Vib (V=0) 9 0.117527D+01 0.070137 0.161495 Vib (V=0) 10 0.113178D+01 0.053760 0.123788 Vib (V=0) 11 0.111526D+01 0.047376 0.109088 Vib (V=0) 12 0.108415D+01 0.035088 0.080792 Vib (V=0) 13 0.107189D+01 0.030149 0.069420 Vib (V=0) 14 0.105572D+01 0.023550 0.054225 Vib (V=0) 15 0.105410D+01 0.022883 0.052689 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.731047D+06 5.863946 13.502234 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009403 0.000013923 -0.000016411 2 6 -0.000005052 -0.000048495 -0.000061294 3 6 -0.000004203 0.000019469 0.000053350 4 6 -0.000014218 -0.000035636 -0.000031277 5 6 0.000105354 -0.000008239 0.000098948 6 6 -0.000046340 -0.000029146 -0.000106648 7 1 -0.000006376 -0.000004222 0.000009710 8 1 0.000028499 0.000086457 0.000028029 9 1 -0.000000300 0.000013582 -0.000018085 10 1 0.000006363 -0.000008662 0.000031356 11 8 0.000074206 -0.000011298 0.000064622 12 16 -0.000101714 -0.000030853 -0.000048577 13 8 -0.000062486 0.000043215 0.000008318 14 6 0.000007847 0.000019107 -0.000006871 15 1 -0.000002703 -0.000008305 0.000004175 16 1 -0.000002843 0.000002989 0.000000294 17 6 0.000001492 -0.000022421 -0.000016456 18 1 0.000006376 -0.000001950 0.000000227 19 1 0.000006696 0.000010484 0.000006590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106648 RMS 0.000039616 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093938 RMS 0.000019428 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05668 0.08165 0.08477 0.08555 Eigenvalues --- 0.08649 0.09523 0.09724 0.09957 0.10552 Eigenvalues --- 0.10638 0.10683 0.13682 0.14404 0.14869 Eigenvalues --- 0.15876 0.16364 0.19894 0.25078 0.25904 Eigenvalues --- 0.26170 0.26821 0.26904 0.27141 0.27830 Eigenvalues --- 0.28046 0.28223 0.30531 0.32659 0.34455 Eigenvalues --- 0.36099 0.43416 0.48681 0.64716 0.77171 Eigenvalues --- 0.78151 Angle between quadratic step and forces= 66.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051935 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82295 0.00000 0.00000 0.00003 0.00003 2.82298 R2 2.53814 0.00003 0.00000 0.00009 0.00009 2.53823 R3 2.04809 0.00001 0.00000 0.00002 0.00002 2.04811 R4 2.84734 -0.00002 0.00000 -0.00006 -0.00006 2.84728 R5 2.08711 0.00009 0.00000 0.00035 0.00035 2.08746 R6 3.55451 -0.00003 0.00000 -0.00007 -0.00007 3.55444 R7 2.80681 0.00002 0.00000 0.00011 0.00011 2.80692 R8 2.52448 -0.00002 0.00000 -0.00003 -0.00003 2.52445 R9 2.89126 0.00001 0.00000 0.00009 0.00009 2.89135 R10 2.51883 0.00000 0.00000 -0.00003 -0.00003 2.51880 R11 2.84972 -0.00007 0.00000 -0.00035 -0.00035 2.84936 R12 2.09382 0.00000 0.00000 0.00000 0.00000 2.09383 R13 2.73372 -0.00004 0.00000 0.00001 0.00001 2.73373 R14 2.04067 0.00002 0.00000 0.00010 0.00010 2.04077 R15 2.75169 0.00009 0.00000 0.00025 0.00025 2.75194 R16 3.20715 -0.00003 0.00000 -0.00043 -0.00043 3.20672 R17 2.04357 0.00001 0.00000 0.00002 0.00002 2.04359 R18 2.04387 0.00000 0.00000 0.00001 0.00001 2.04388 R19 2.04236 -0.00001 0.00000 -0.00003 -0.00003 2.04233 R20 2.04046 0.00001 0.00000 0.00005 0.00005 2.04051 A1 2.02696 0.00001 0.00000 0.00003 0.00003 2.02699 A2 2.06976 0.00000 0.00000 0.00007 0.00007 2.06983 A3 2.18577 -0.00001 0.00000 -0.00009 -0.00009 2.18568 A4 1.94080 -0.00001 0.00000 -0.00016 -0.00016 1.94064 A5 1.97840 0.00002 0.00000 0.00020 0.00020 1.97860 A6 1.82113 -0.00002 0.00000 -0.00034 -0.00034 1.82079 A7 1.98309 0.00000 0.00000 -0.00004 -0.00004 1.98305 A8 1.79796 0.00000 0.00000 0.00042 0.00042 1.79839 A9 1.92662 0.00000 0.00000 -0.00008 -0.00008 1.92654 A10 1.96574 0.00000 0.00000 0.00005 0.00005 1.96578 A11 2.13836 0.00000 0.00000 -0.00001 -0.00001 2.13835 A12 2.17902 0.00000 0.00000 -0.00004 -0.00004 2.17898 A13 1.95376 0.00000 0.00000 -0.00011 -0.00011 1.95365 A14 2.19301 -0.00001 0.00000 -0.00005 -0.00005 2.19296 A15 2.13639 0.00002 0.00000 0.00016 0.00016 2.13655 A16 1.89165 0.00001 0.00000 -0.00001 -0.00001 1.89165 A17 1.99805 -0.00001 0.00000 -0.00011 -0.00011 1.99794 A18 1.85306 -0.00001 0.00000 -0.00049 -0.00049 1.85256 A19 2.00625 0.00001 0.00000 0.00029 0.00029 2.00654 A20 1.90193 0.00001 0.00000 0.00042 0.00042 1.90235 A21 1.80301 0.00000 0.00000 -0.00014 -0.00014 1.80287 A22 2.00911 -0.00001 0.00000 -0.00002 -0.00002 2.00909 A23 2.19499 -0.00002 0.00000 -0.00032 -0.00032 2.19467 A24 2.07868 0.00003 0.00000 0.00034 0.00034 2.07902 A25 1.86195 -0.00004 0.00000 -0.00064 -0.00064 1.86131 A26 1.68755 0.00001 0.00000 -0.00006 -0.00006 1.68749 A27 1.94691 0.00001 0.00000 0.00045 0.00045 1.94737 A28 2.04338 0.00001 0.00000 0.00016 0.00016 2.04353 A29 2.15404 0.00000 0.00000 -0.00002 -0.00002 2.15403 A30 2.15696 0.00000 0.00000 0.00001 0.00001 2.15696 A31 1.97218 0.00000 0.00000 0.00001 0.00001 1.97219 A32 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A33 2.15886 0.00000 0.00000 -0.00003 -0.00003 2.15884 A34 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 D1 0.88434 0.00000 0.00000 0.00025 0.00025 0.88459 D2 -3.13923 0.00000 0.00000 0.00022 0.00022 -3.13901 D3 -1.04244 0.00001 0.00000 0.00001 0.00001 -1.04244 D4 -2.29527 0.00000 0.00000 0.00037 0.00037 -2.29490 D5 -0.03565 0.00001 0.00000 0.00034 0.00034 -0.03532 D6 2.06113 0.00001 0.00000 0.00012 0.00012 2.06125 D7 -0.00138 0.00000 0.00000 -0.00029 -0.00029 -0.00167 D8 3.10896 0.00000 0.00000 0.00005 0.00005 3.10901 D9 -3.10211 0.00000 0.00000 -0.00042 -0.00042 -3.10252 D10 0.00824 0.00000 0.00000 -0.00007 -0.00007 0.00817 D11 -0.78911 0.00000 0.00000 0.00008 0.00008 -0.78904 D12 2.36425 0.00001 0.00000 0.00043 0.00043 2.36468 D13 -3.04625 -0.00001 0.00000 -0.00002 -0.00002 -3.04627 D14 0.10711 0.00000 0.00000 0.00033 0.00033 0.10745 D15 1.15250 -0.00002 0.00000 -0.00016 -0.00016 1.15234 D16 -1.97732 0.00000 0.00000 0.00019 0.00019 -1.97713 D17 -0.99882 -0.00001 0.00000 0.00073 0.00073 -0.99809 D18 1.00677 -0.00001 0.00000 0.00102 0.00102 1.00780 D19 -3.02767 0.00000 0.00000 0.00087 0.00087 -3.02680 D20 -1.02208 0.00001 0.00000 0.00116 0.00116 -1.02091 D21 1.13239 0.00000 0.00000 0.00072 0.00072 1.13311 D22 3.13799 0.00001 0.00000 0.00101 0.00101 3.13900 D23 -0.10862 0.00001 0.00000 -0.00017 -0.00017 -0.10879 D24 3.02491 0.00001 0.00000 0.00003 0.00003 3.02493 D25 3.02088 0.00000 0.00000 -0.00054 -0.00054 3.02035 D26 -0.12878 0.00000 0.00000 -0.00034 -0.00034 -0.12912 D27 3.13011 -0.00001 0.00000 -0.00021 -0.00021 3.12989 D28 -0.01927 -0.00001 0.00000 -0.00026 -0.00026 -0.01953 D29 0.00175 0.00000 0.00000 0.00019 0.00019 0.00194 D30 3.13556 0.00001 0.00000 0.00013 0.00013 3.13570 D31 0.94688 0.00001 0.00000 0.00024 0.00024 0.94712 D32 -3.07136 0.00001 0.00000 0.00054 0.00054 -3.07082 D33 -1.09415 0.00000 0.00000 0.00001 0.00001 -1.09414 D34 -2.18694 0.00000 0.00000 0.00004 0.00004 -2.18690 D35 0.07800 0.00001 0.00000 0.00035 0.00035 0.07835 D36 2.05521 -0.00001 0.00000 -0.00018 -0.00018 2.05503 D37 3.13959 0.00000 0.00000 0.00014 0.00014 3.13974 D38 -0.00106 0.00000 0.00000 -0.00001 -0.00001 -0.00107 D39 -0.01086 0.00001 0.00000 0.00036 0.00036 -0.01050 D40 3.13166 0.00000 0.00000 0.00021 0.00021 3.13187 D41 -0.91322 0.00000 0.00000 0.00004 0.00004 -0.91319 D42 2.25739 0.00000 0.00000 -0.00027 -0.00027 2.25712 D43 3.10957 0.00000 0.00000 -0.00004 -0.00004 3.10953 D44 -0.00300 0.00000 0.00000 -0.00034 -0.00034 -0.00335 D45 1.09612 -0.00001 0.00000 -0.00033 -0.00033 1.09579 D46 -2.01646 -0.00001 0.00000 -0.00063 -0.00063 -2.01709 D47 1.10765 0.00001 0.00000 0.00151 0.00151 1.10916 D48 -0.92649 0.00000 0.00000 0.00158 0.00158 -0.92492 D49 -3.06732 -0.00001 0.00000 0.00110 0.00110 -3.06622 D50 -0.06646 -0.00002 0.00000 -0.00182 -0.00182 -0.06828 D51 1.86947 -0.00006 0.00000 -0.00244 -0.00244 1.86703 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003111 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-2.033376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C8H8O2S1|SJ1815|08-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.7031104023,-0.7422092082,-0.0453683477|C, -0.8507629425,0.4729598385,-0.9015909967|C,-2.2435945227,0.5750118392, -1.4671877488|C,-2.7375928301,-0.7178075991,-2.0063477685|C,-1.6518811 323,-1.7957075174,-1.9914627003|C,-1.1064325857,-1.902014879,-0.589582 722|H,-0.2544179987,-0.6342680998,0.9352683966|H,-0.5035027648,1.39932 67019,-0.4106096258|H,-1.95416622,-2.7582062657,-2.4495993874|H,-1.044 2301602,-2.8736778465,-0.1225372295|O,1.5451488634,-0.1674024693,-1.94 10047667|S,0.1968388015,0.1035382159,-2.4195145959|O,-0.6035179972,-1. 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IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 10:06:07 2018.