Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10516. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\CHELETROPIC IRC Product 21.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 0.72484 -0.70867 -0.6372 C 0.72511 0.70934 -0.6367 C 1.83031 1.40814 -0.09849 C 2.90457 0.70562 0.42436 C 2.90428 -0.70661 0.42387 C 1.82972 -1.40832 -0.09948 C -0.5744 -1.3215 -0.88888 C -0.57387 1.32283 -0.88797 H 1.82073 2.49644 -0.08495 H 3.75492 1.23664 0.85005 H 3.75439 -1.23829 0.84921 H 1.81968 -2.49663 -0.08669 H -1.02168 -1.16488 -1.87508 H -1.02134 1.16698 -1.87418 S -1.68964 0.00006 0.26546 O -3.05721 -0.00008 -0.18778 O -1.3849 -0.00074 1.67711 H -0.67048 2.37448 -0.62613 H -0.67131 -2.37336 -0.6279 Add virtual bond connecting atoms S15 and C7 Dist= 3.93D+00. Add virtual bond connecting atoms S15 and C8 Dist= 3.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.418 estimate D2E/DX2 ! ! R2 R(1,6) 1.414 estimate D2E/DX2 ! ! R3 R(1,7) 1.4584 estimate D2E/DX2 ! ! R4 R(2,3) 1.414 estimate D2E/DX2 ! ! R5 R(2,8) 1.4584 estimate D2E/DX2 ! ! R6 R(3,4) 1.386 estimate D2E/DX2 ! ! R7 R(3,9) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.4122 estimate D2E/DX2 ! ! R9 R(4,10) 1.0892 estimate D2E/DX2 ! ! R10 R(5,6) 1.386 estimate D2E/DX2 ! ! R11 R(5,11) 1.0892 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(7,13) 1.0942 estimate D2E/DX2 ! ! R14 R(7,15) 2.0791 estimate D2E/DX2 ! ! R15 R(7,19) 1.0881 estimate D2E/DX2 ! ! R16 R(8,14) 1.0941 estimate D2E/DX2 ! ! R17 R(8,15) 2.0797 estimate D2E/DX2 ! ! R18 R(8,18) 1.0881 estimate D2E/DX2 ! ! R19 R(15,16) 1.4407 estimate D2E/DX2 ! ! R20 R(15,17) 1.4442 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.6375 estimate D2E/DX2 ! ! A2 A(2,1,7) 114.8622 estimate D2E/DX2 ! ! A3 A(6,1,7) 123.6295 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.6353 estimate D2E/DX2 ! ! A5 A(1,2,8) 114.862 estimate D2E/DX2 ! ! A6 A(3,2,8) 123.6325 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9274 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.4716 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.5937 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4366 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.3614 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.1991 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4362 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.1995 estimate D2E/DX2 ! ! A15 A(6,5,11) 120.3614 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.927 estimate D2E/DX2 ! ! A17 A(1,6,12) 119.4718 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.5939 estimate D2E/DX2 ! ! A19 A(1,7,13) 117.359 estimate D2E/DX2 ! ! A20 A(1,7,15) 96.6008 estimate D2E/DX2 ! ! A21 A(1,7,19) 116.3702 estimate D2E/DX2 ! ! A22 A(13,7,15) 100.9622 estimate D2E/DX2 ! ! A23 A(13,7,19) 108.5519 estimate D2E/DX2 ! ! A24 A(15,7,19) 115.6923 estimate D2E/DX2 ! ! A25 A(2,8,14) 117.3647 estimate D2E/DX2 ! ! A26 A(2,8,15) 96.5894 estimate D2E/DX2 ! ! A27 A(2,8,18) 116.3732 estimate D2E/DX2 ! ! A28 A(14,8,15) 100.9468 estimate D2E/DX2 ! ! A29 A(14,8,18) 108.5586 estimate D2E/DX2 ! ! A30 A(15,8,18) 115.6998 estimate D2E/DX2 ! ! A31 A(7,15,8) 78.9646 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.5383 estimate D2E/DX2 ! ! A33 A(7,15,17) 115.4143 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.5639 estimate D2E/DX2 ! ! A35 A(8,15,17) 115.4215 estimate D2E/DX2 ! ! A36 A(16,15,17) 120.5177 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0014 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -164.9974 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 164.9971 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0018 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0011 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.0231 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -163.6124 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 15.4095 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 65.3599 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -40.627 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -163.6167 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -130.3194 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 123.6937 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 0.7041 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.0028 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.0256 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 163.6137 estimate D2E/DX2 ! ! D18 D(8,2,3,9) -15.4092 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -65.3486 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 40.6155 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 163.6079 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 130.3282 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -123.7077 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -0.7153 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0016 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -179.3645 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.0133 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.3528 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.001 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -179.3726 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.3744 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0008 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0024 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.0132 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.3639 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.3531 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 49.9387 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 156.9646 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -63.1127 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -69.6417 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 37.3842 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 177.3069 estimate D2E/DX2 ! ! D43 D(19,7,15,8) 173.4336 estimate D2E/DX2 ! ! D44 D(19,7,15,16) -79.5405 estimate D2E/DX2 ! ! D45 D(19,7,15,17) 60.3821 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -49.9385 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -156.9347 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 63.1049 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 69.6408 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -37.3554 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -177.3158 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -173.4328 estimate D2E/DX2 ! ! D53 D(18,8,15,16) 79.571 estimate D2E/DX2 ! ! D54 D(18,8,15,17) -60.3894 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 0.724838 -0.708674 -0.637204 2 6 0 0.725108 0.709339 -0.636699 3 6 0 1.830307 1.408139 -0.098490 4 6 0 2.904573 0.705616 0.424356 5 6 0 2.904278 -0.706614 0.423869 6 6 0 1.829724 -1.408318 -0.099482 7 6 0 -0.574402 -1.321501 -0.888876 8 6 0 -0.573869 1.322825 -0.887970 9 1 0 1.820726 2.496441 -0.084946 10 1 0 3.754921 1.236638 0.850049 11 1 0 3.754394 -1.238291 0.849206 12 1 0 1.819676 -2.496626 -0.086692 13 1 0 -1.021680 -1.164876 -1.875081 14 1 0 -1.021337 1.166976 -1.874181 15 16 0 -1.689636 0.000063 0.265456 16 8 0 -3.057214 -0.000083 -0.187782 17 8 0 -1.384899 -0.000739 1.677107 18 1 0 -0.670480 2.374475 -0.626129 19 1 0 -0.671307 -2.373360 -0.627896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418013 0.000000 3 C 2.448096 1.414021 0.000000 4 C 2.806844 2.424030 1.385985 0.000000 5 C 2.424013 2.806868 2.428673 1.412230 0.000000 6 C 1.414008 2.448111 2.816457 2.428667 1.385984 7 C 1.458396 2.424176 3.722670 4.235215 3.768634 8 C 2.424152 1.458370 2.531920 3.768648 4.235216 9 H 3.432014 2.167612 1.088428 2.154337 3.419435 10 H 3.895839 3.415879 2.152505 1.089170 2.163666 11 H 3.415863 3.895863 3.406440 2.163670 1.089169 12 H 2.167604 3.432025 3.904797 3.419433 2.154339 13 H 2.188786 2.845618 4.232081 4.919514 4.572562 14 H 2.845576 2.188804 3.367954 4.572624 4.919535 15 S 2.673348 2.673564 3.808561 4.650786 4.650649 16 O 3.874016 3.874373 5.087133 6.034536 6.034293 17 O 3.210638 3.210925 3.933857 4.524145 4.523926 18 H 3.384205 2.172661 2.732425 4.082844 4.834718 19 H 2.172668 3.384241 4.564874 4.834692 4.082776 6 7 8 9 10 6 C 0.000000 7 C 2.531897 0.000000 8 C 3.722649 2.644326 0.000000 9 H 3.904796 4.578168 2.785015 0.000000 10 H 3.406433 5.320806 4.665465 2.490468 0.000000 11 H 2.152504 4.665440 5.320804 4.308124 2.474929 12 H 1.088430 2.784965 4.578134 4.993067 4.308122 13 H 3.367866 1.094161 2.713592 4.968812 6.000793 14 H 4.232050 2.713502 1.094134 3.611947 5.498993 15 S 3.808229 2.079125 2.079670 4.321727 5.613739 16 O 5.086559 2.898626 2.899543 5.480648 7.000840 17 O 3.933363 2.997597 2.998201 4.429082 5.350970 18 H 4.564855 3.706549 1.088054 2.552227 4.801869 19 H 2.732340 1.088076 3.706604 5.497271 5.899822 11 12 13 14 15 11 H 0.000000 12 H 2.490471 0.000000 13 H 5.498910 3.611814 0.000000 14 H 6.000813 4.968747 2.331852 0.000000 15 S 5.613533 4.321196 2.526885 2.527124 0.000000 16 O 7.000465 5.479690 2.889138 2.889769 1.440727 17 O 5.350634 4.428289 3.755687 3.755980 1.444169 18 H 5.899848 5.497226 3.769646 1.771663 2.733393 19 H 4.801775 2.552076 1.771628 3.769579 2.732802 16 17 18 19 16 O 0.000000 17 O 2.504885 0.000000 18 H 3.395169 3.384809 0.000000 19 H 3.393920 3.384019 4.747835 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 0.675077 -0.708718 -0.624625 2 6 0 0.675324 0.709295 -0.624235 3 6 0 1.785994 1.408159 -0.097493 4 6 0 2.865602 0.705698 0.414317 5 6 0 2.865330 -0.706532 0.413946 6 6 0 1.785457 -1.408298 -0.098255 7 6 0 -0.626674 -1.321590 -0.862854 8 6 0 -0.626184 1.322736 -0.862164 9 1 0 1.776531 2.496462 -0.083938 10 1 0 3.720278 1.236771 0.831188 11 1 0 3.719792 -1.238159 0.830547 12 1 0 1.775563 -2.496605 -0.085275 13 1 0 -1.084088 -1.165052 -1.844412 14 1 0 -1.083782 1.166800 -1.843701 15 16 0 -1.729986 0.000045 0.302798 16 8 0 -3.102160 -0.000163 -0.136332 17 8 0 -1.410727 -0.000639 1.711235 18 1 0 -0.720114 2.374405 -0.599425 19 1 0 -0.720865 -2.373430 -0.600806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1628572 0.7185871 0.6682338 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 340.5756969390 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) = -0.345414907067E-01 A.U. after 20 cycles NFock= 19 Conv=0.59D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17640 -1.11286 -1.07770 -1.02744 -0.98142 Alpha occ. eigenvalues -- -0.89083 -0.87318 -0.78145 -0.73766 -0.73750 Alpha occ. eigenvalues -- -0.63589 -0.61100 -0.58498 -0.57275 -0.55729 Alpha occ. eigenvalues -- -0.54995 -0.53180 -0.52787 -0.51646 -0.51624 Alpha occ. eigenvalues -- -0.47811 -0.46407 -0.44725 -0.44603 -0.44055 Alpha occ. eigenvalues -- -0.43111 -0.39016 -0.34972 -0.34412 Alpha virt. eigenvalues -- -0.04230 -0.00318 0.00757 0.04524 0.08625 Alpha virt. eigenvalues -- 0.08749 0.10384 0.13354 0.13680 0.16307 Alpha virt. eigenvalues -- 0.16619 0.16938 0.17224 0.17989 0.19209 Alpha virt. eigenvalues -- 0.19340 0.19900 0.20770 0.21253 0.21797 Alpha virt. eigenvalues -- 0.21865 0.22048 0.22510 0.26617 0.27219 Alpha virt. eigenvalues -- 0.27442 0.29176 0.31481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.985611 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.985608 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162328 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136964 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136968 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162319 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.597060 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.596910 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847101 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851367 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851366 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847099 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.817302 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.817347 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.979462 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.807110 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.775484 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821317 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821279 Mulliken charges: 1 1 C 0.014389 2 C 0.014392 3 C -0.162328 4 C -0.136964 5 C -0.136968 6 C -0.162319 7 C -0.597060 8 C -0.596910 9 H 0.152899 10 H 0.148633 11 H 0.148634 12 H 0.152901 13 H 0.182698 14 H 0.182653 15 S 2.020538 16 O -0.807110 17 O -0.775484 18 H 0.178683 19 H 0.178721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014389 2 C 0.014392 3 C -0.009429 4 C 0.011669 5 C 0.011666 6 C -0.009418 7 C -0.235641 8 C -0.235574 15 S 2.020538 16 O -0.807110 17 O -0.775484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4000 Y= 0.0026 Z= -2.0510 Tot= 3.1570 N-N= 3.405756969390D+02 E-N=-6.092474116309D+02 KE=-3.438944968256D+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 0.001472928 0.000496179 0.008406407 2 6 0.001470143 -0.000506335 0.008407604 3 6 -0.002614347 -0.000211294 -0.004709001 4 6 0.001920205 -0.003240895 -0.001378697 5 6 0.001923831 0.003242391 -0.001376527 6 6 -0.002608395 0.000213691 -0.004707714 7 6 -0.028274290 0.021691897 0.029268835 8 6 -0.028306643 -0.021732638 0.029269713 9 1 -0.000043338 -0.000034739 -0.000113771 10 1 -0.000166519 0.000134598 0.000031392 11 1 -0.000166150 -0.000134204 0.000031289 12 1 -0.000042498 0.000034771 -0.000113778 13 1 0.001632962 -0.001566154 -0.000082911 14 1 0.001634148 0.001565576 -0.000083676 15 16 0.046495679 -0.000003534 -0.053783126 16 8 0.010311816 0.000028544 0.002209436 17 8 -0.000041538 0.000026730 -0.017281859 18 1 -0.002301210 -0.001792076 0.003004379 19 1 -0.002296785 0.001787492 0.003002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.053783126 RMS 0.013247399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049134807 RMS 0.007482199 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 --- 0.01069 0.01511 0.01815 0.01829 0.02014 Eigenvalues --- 0.02018 0.02092 0.02101 0.02124 0.02181 Eigenvalues --- 0.02942 0.05285 0.05324 0.05788 0.06424 Eigenvalues --- 0.06979 0.07041 0.07208 0.07788 0.10093 Eigenvalues --- 0.10843 0.12294 0.12383 0.13566 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.20419 0.22000 Eigenvalues --- 0.22395 0.22892 0.22948 0.33933 0.34336 Eigenvalues --- 0.34339 0.34909 0.34909 0.34995 0.34995 Eigenvalues --- 0.35036 0.35038 0.35911 0.38590 0.40663 Eigenvalues --- 0.42342 0.43477 0.46596 0.47534 0.98591 Eigenvalues --- 1.00202 RFO step: Lambda=-3.72032410D-02 EMin= 1.06897992D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.04317371 RMS(Int)= 0.00120413 Iteration 2 RMS(Cart)= 0.00173039 RMS(Int)= 0.00036899 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00036898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67966 0.00012 0.00000 -0.00188 -0.00312 2.67654 R2 2.67209 -0.00339 0.00000 -0.00529 -0.00535 2.66674 R3 2.75597 0.00145 0.00000 0.00183 0.00137 2.75734 R4 2.67211 -0.00340 0.00000 -0.00530 -0.00536 2.66676 R5 2.75592 0.00145 0.00000 0.00184 0.00138 2.75730 R6 2.61913 0.00108 0.00000 0.00181 0.00187 2.62100 R7 2.05683 -0.00004 0.00000 -0.00006 -0.00006 2.05677 R8 2.66873 -0.00266 0.00000 -0.00291 -0.00280 2.66593 R9 2.05823 -0.00005 0.00000 -0.00009 -0.00009 2.05814 R10 2.61913 0.00108 0.00000 0.00182 0.00187 2.62100 R11 2.05823 -0.00005 0.00000 -0.00009 -0.00009 2.05814 R12 2.05683 -0.00004 0.00000 -0.00006 -0.00006 2.05677 R13 2.06767 -0.00082 0.00000 -0.00145 -0.00145 2.06622 R14 3.92898 -0.04909 0.00000 -0.20288 -0.20213 3.72685 R15 2.05616 -0.00080 0.00000 -0.00140 -0.00140 2.05477 R16 2.06761 -0.00082 0.00000 -0.00145 -0.00145 2.06617 R17 3.93001 -0.04913 0.00000 -0.20325 -0.20250 3.72751 R18 2.05612 -0.00080 0.00000 -0.00140 -0.00140 2.05472 R19 2.72258 -0.01048 0.00000 -0.00680 -0.00680 2.71577 R20 2.72908 -0.01690 0.00000 -0.01114 -0.01114 2.71794 A1 2.08807 0.00011 0.00000 0.00132 0.00158 2.08965 A2 2.00472 -0.00230 0.00000 -0.00783 -0.00914 1.99558 A3 2.15774 0.00213 0.00000 0.00975 0.01067 2.16842 A4 2.08803 0.00011 0.00000 0.00132 0.00158 2.08961 A5 2.00472 -0.00229 0.00000 -0.00779 -0.00910 1.99562 A6 2.15779 0.00211 0.00000 0.00971 0.01063 2.16843 A7 2.09313 0.00014 0.00000 -0.00134 -0.00159 2.09154 A8 2.08517 -0.00016 0.00000 0.00043 0.00052 2.08569 A9 2.10476 0.00003 0.00000 0.00110 0.00119 2.10595 A10 2.10201 -0.00025 0.00000 0.00002 -0.00004 2.10198 A11 2.10070 -0.00006 0.00000 -0.00067 -0.00064 2.10006 A12 2.08042 0.00031 0.00000 0.00062 0.00064 2.08106 A13 2.10201 -0.00026 0.00000 0.00002 -0.00004 2.10197 A14 2.08042 0.00031 0.00000 0.00062 0.00064 2.08107 A15 2.10070 -0.00006 0.00000 -0.00067 -0.00064 2.10006 A16 2.09312 0.00014 0.00000 -0.00134 -0.00159 2.09153 A17 2.08518 -0.00015 0.00000 0.00043 0.00052 2.08570 A18 2.10476 0.00003 0.00000 0.00110 0.00119 2.10595 A19 2.04830 0.00024 0.00000 -0.00693 -0.00681 2.04149 A20 1.68600 -0.00246 0.00000 -0.00067 -0.00066 1.68534 A21 2.03104 0.00135 0.00000 0.01086 0.01070 2.04175 A22 1.76212 -0.00252 0.00000 -0.00698 -0.00724 1.75488 A23 1.89459 0.00011 0.00000 0.00140 0.00143 1.89601 A24 2.01921 0.00276 0.00000 -0.00074 -0.00054 2.01867 A25 2.04840 0.00023 0.00000 -0.00693 -0.00681 2.04159 A26 1.68580 -0.00245 0.00000 -0.00061 -0.00061 1.68520 A27 2.03109 0.00135 0.00000 0.01084 0.01069 2.04178 A28 1.76185 -0.00252 0.00000 -0.00696 -0.00723 1.75463 A29 1.89471 0.00011 0.00000 0.00141 0.00143 1.89613 A30 2.01934 0.00275 0.00000 -0.00080 -0.00060 2.01874 A31 1.37819 0.01724 0.00000 0.07215 0.07399 1.45219 A32 1.91180 -0.00365 0.00000 -0.00519 -0.00599 1.90582 A33 2.01436 -0.00606 0.00000 -0.02175 -0.02187 1.99249 A34 1.91225 -0.00367 0.00000 -0.00535 -0.00615 1.90610 A35 2.01449 -0.00607 0.00000 -0.02184 -0.02197 1.99252 A36 2.10343 0.00532 0.00000 0.00364 0.00348 2.10691 D1 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D2 -2.87975 -0.00005 0.00000 -0.01416 -0.01406 -2.89381 D3 2.87974 0.00005 0.00000 0.01418 0.01408 2.89382 D4 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D5 0.00002 -0.00139 0.00000 -0.01022 -0.01032 -0.01030 D6 3.12454 -0.00029 0.00000 0.00255 0.00245 3.12699 D7 -2.85558 -0.00072 0.00000 -0.02280 -0.02258 -2.87815 D8 0.26895 0.00038 0.00000 -0.01002 -0.00980 0.25914 D9 1.14075 0.00336 0.00000 0.03101 0.03124 1.17198 D10 -0.70908 0.00762 0.00000 0.04134 0.04177 -0.66730 D11 -2.85565 0.00530 0.00000 0.03769 0.03790 -2.81775 D12 -2.27450 0.00303 0.00000 0.04424 0.04430 -2.23021 D13 2.15886 0.00729 0.00000 0.05457 0.05483 2.21369 D14 0.01229 0.00498 0.00000 0.05092 0.05096 0.06325 D15 -0.00005 0.00139 0.00000 0.01021 0.01031 0.01026 D16 -3.12459 0.00029 0.00000 -0.00256 -0.00246 -3.12704 D17 2.85560 0.00072 0.00000 0.02280 0.02258 2.87817 D18 -0.26894 -0.00038 0.00000 0.01003 0.00981 -0.25913 D19 -1.14055 -0.00336 0.00000 -0.03099 -0.03121 -1.17176 D20 0.70887 -0.00761 0.00000 -0.04126 -0.04169 0.66718 D21 2.85550 -0.00530 0.00000 -0.03766 -0.03786 2.81763 D22 2.27466 -0.00303 0.00000 -0.04423 -0.04428 2.23038 D23 -2.15911 -0.00728 0.00000 -0.05450 -0.05476 -2.21386 D24 -0.01248 -0.00498 0.00000 -0.05089 -0.05093 -0.06341 D25 0.00003 -0.00140 0.00000 -0.01030 -0.01039 -0.01036 D26 -3.13050 -0.00077 0.00000 -0.00697 -0.00700 -3.13751 D27 3.12437 -0.00029 0.00000 0.00261 0.00252 3.12689 D28 -0.00616 0.00034 0.00000 0.00593 0.00590 -0.00025 D29 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D30 -3.13064 0.00062 0.00000 0.00329 0.00335 -3.12729 D31 3.13067 -0.00062 0.00000 -0.00330 -0.00336 3.12732 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D33 -0.00004 0.00140 0.00000 0.01030 0.01039 0.01035 D34 -3.12437 0.00029 0.00000 -0.00261 -0.00252 -3.12689 D35 3.13049 0.00077 0.00000 0.00698 0.00701 3.13750 D36 0.00616 -0.00034 0.00000 -0.00594 -0.00591 0.00026 D37 0.87160 -0.00084 0.00000 -0.01761 -0.01746 0.85414 D38 2.73955 0.00097 0.00000 -0.00034 -0.00005 2.73950 D39 -1.10152 -0.00165 0.00000 -0.02491 -0.02485 -1.12637 D40 -1.21548 0.00024 0.00000 -0.00846 -0.00842 -1.22389 D41 0.65248 0.00205 0.00000 0.00881 0.00899 0.66147 D42 3.09459 -0.00058 0.00000 -0.01576 -0.01581 3.07878 D43 3.02699 0.00044 0.00000 -0.00535 -0.00528 3.02170 D44 -1.38824 0.00225 0.00000 0.01192 0.01212 -1.37612 D45 1.05387 -0.00037 0.00000 -0.01265 -0.01267 1.04119 D46 -0.87159 0.00084 0.00000 0.01761 0.01747 -0.85412 D47 -2.73903 -0.00100 0.00000 0.00012 -0.00016 -2.73919 D48 1.10139 0.00167 0.00000 0.02503 0.02497 1.12636 D49 1.21546 -0.00023 0.00000 0.00849 0.00845 1.22391 D50 -0.65197 -0.00207 0.00000 -0.00900 -0.00917 -0.66115 D51 -3.09474 0.00060 0.00000 0.01591 0.01596 -3.07879 D52 -3.02697 -0.00043 0.00000 0.00537 0.00530 -3.02167 D53 1.38878 -0.00228 0.00000 -0.01212 -0.01232 1.37645 D54 -1.05399 0.00039 0.00000 0.01279 0.01281 -1.04119 Item Value Threshold Converged? Maximum Force 0.049135 0.000450 NO RMS Force 0.007482 0.000300 NO Maximum Displacement 0.202887 0.001800 NO RMS Displacement 0.043518 0.001200 NO Predicted change in Energy=-1.881760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713352 -0.707909 -0.602982 2 6 0 0.713579 0.708452 -0.602456 3 6 0 1.824454 1.407821 -0.084494 4 6 0 2.913408 0.704879 0.409216 5 6 0 2.913157 -0.705870 0.408714 6 6 0 1.823956 -1.408064 -0.085517 7 6 0 -0.592674 -1.308944 -0.852153 8 6 0 -0.592205 1.310135 -0.851200 9 1 0 1.814983 2.496119 -0.073380 10 1 0 3.773324 1.236517 0.814296 11 1 0 3.772876 -1.238107 0.813426 12 1 0 1.814085 -2.496367 -0.075184 13 1 0 -1.021490 -1.168070 -1.848037 14 1 0 -1.021225 1.170044 -1.847077 15 16 0 -1.644278 0.000144 0.182178 16 8 0 -2.999820 0.000212 -0.295145 17 8 0 -1.362003 -0.000524 1.592478 18 1 0 -0.719493 2.350281 -0.561126 19 1 0 -0.720263 -2.349318 -0.562944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416362 0.000000 3 C 2.445342 1.411186 0.000000 4 C 2.803705 2.421309 1.386974 0.000000 5 C 2.421296 2.803732 2.428213 1.410749 0.000000 6 C 1.411180 2.445363 2.815885 2.428208 1.386975 7 C 1.459121 2.416306 3.716534 4.235463 3.774167 8 C 2.416318 1.459098 2.537247 3.774162 4.235472 9 H 3.429266 2.165356 1.088395 2.155917 3.419230 10 H 3.892673 3.412929 2.152966 1.089122 2.162696 11 H 3.412918 3.892700 3.406398 2.162699 1.089121 12 H 2.165355 3.429285 3.904213 3.419229 2.155921 13 H 2.184396 2.843109 4.224299 4.907805 4.559386 14 H 2.843103 2.184420 3.355760 4.559448 4.907851 15 S 2.583841 2.583958 3.752969 4.617434 4.617358 16 O 3.792604 3.792806 5.029847 5.996578 5.996438 17 O 3.102827 3.102970 3.866417 4.491864 4.491749 18 H 3.377473 2.179680 2.754464 4.104494 4.845286 19 H 2.179696 3.377487 4.562959 4.845284 4.104483 6 7 8 9 10 6 C 0.000000 7 C 2.537254 0.000000 8 C 3.716545 2.619079 0.000000 9 H 3.904212 4.569661 2.793942 0.000000 10 H 3.406392 5.321501 4.673023 2.491921 0.000000 11 H 2.152968 4.673029 5.321508 4.308621 2.474624 12 H 1.088397 2.793948 4.569670 4.992486 4.308621 13 H 3.355687 1.093395 2.705452 4.961982 5.988347 14 H 4.224309 2.705348 1.093368 3.598409 5.484070 15 S 3.752780 1.972162 1.972512 4.273369 5.592728 16 O 5.029513 2.796158 2.796731 5.427804 6.973865 17 O 3.866157 2.877508 2.877843 4.370532 5.339235 18 H 4.562948 3.672970 1.087313 2.585097 4.828836 19 H 2.754441 1.087336 3.673021 5.490483 5.911627 11 12 13 14 15 11 H 0.000000 12 H 2.491928 0.000000 13 H 5.483998 3.598314 0.000000 14 H 5.988394 4.961971 2.338114 0.000000 15 S 5.592611 4.273064 2.423709 2.423786 0.000000 16 O 6.973649 5.427244 2.773111 2.773416 1.437126 17 O 5.339056 4.370110 3.649145 3.649233 1.438272 18 H 5.911624 5.490460 3.758476 1.771348 2.632655 19 H 4.828818 2.585044 1.771313 3.758388 2.632296 16 17 18 19 16 O 0.000000 17 O 2.499113 0.000000 18 H 3.285340 3.252248 0.000000 19 H 3.284568 3.251846 4.699599 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 0.640395 -0.708040 -0.582833 2 6 0 0.640522 0.708321 -0.582653 3 6 0 1.767546 1.407898 -0.101138 4 6 0 2.871989 0.705156 0.357181 5 6 0 2.871838 -0.705593 0.357023 6 6 0 1.767247 -1.407987 -0.101474 7 6 0 -0.672972 -1.309232 -0.789396 8 6 0 -0.672688 1.309847 -0.789082 9 1 0 1.758350 2.496198 -0.089983 10 1 0 3.744541 1.236955 0.734047 11 1 0 3.744268 -1.237669 0.733782 12 1 0 1.757805 -2.496288 -0.090567 13 1 0 -1.133856 -1.168630 -1.770890 14 1 0 -1.133752 1.169484 -1.770496 15 16 0 -1.690603 0.000027 0.278168 16 8 0 -3.060905 -0.000121 -0.154965 17 8 0 -1.362762 -0.000281 1.678577 18 1 0 -0.790591 2.350054 -0.495282 19 1 0 -0.791034 -2.349546 -0.495955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2536781 0.7379874 0.6783228 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0348330047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\CHELETROPIC IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000087 -0.004992 -0.000019 Ang= 0.57 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) = -0.567029305878E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9984 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 0.012918984 -0.001424498 0.008240913 2 6 0.012925249 0.001413084 0.008240406 3 6 -0.004500969 0.000516006 -0.007253619 4 6 0.003166069 -0.005422978 -0.000255646 5 6 0.003168010 0.005421983 -0.000252717 6 6 -0.004498582 -0.000508264 -0.007253784 7 6 -0.034124608 0.021361664 0.026785617 8 6 -0.034170094 -0.021413884 0.026796949 9 1 -0.000109774 0.000036081 0.000267333 10 1 -0.000144509 0.000199044 0.000065193 11 1 -0.000144514 -0.000198786 0.000064794 12 1 -0.000109584 -0.000035549 0.000266955 13 1 0.003721127 -0.005715642 -0.005847649 14 1 0.003726171 0.005722715 -0.005850338 15 16 0.036426303 0.000017217 -0.040148021 16 8 0.003150973 0.000019158 0.001368300 17 8 -0.000819927 0.000014269 -0.008622892 18 1 -0.000291784 0.000580480 0.001695208 19 1 -0.000288542 -0.000582098 0.001692999 ------------------------------------------------------------------- Cartesian Forces: Max 0.040148021 RMS 0.012265756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033734170 RMS 0.005590115 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.22D-02 DEPred=-1.88D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0327D+00 Trust test= 1.18D+00 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00890 0.01497 0.01744 0.01798 0.02013 Eigenvalues --- 0.02017 0.02098 0.02101 0.02124 0.02181 Eigenvalues --- 0.03038 0.03847 0.05264 0.05842 0.05989 Eigenvalues --- 0.07046 0.07071 0.07236 0.08143 0.09967 Eigenvalues --- 0.10564 0.11670 0.11945 0.12413 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.20723 0.22000 Eigenvalues --- 0.22443 0.23057 0.23351 0.33967 0.34338 Eigenvalues --- 0.34489 0.34909 0.34909 0.34995 0.34995 Eigenvalues --- 0.35037 0.35059 0.37835 0.40667 0.40817 Eigenvalues --- 0.42353 0.43617 0.46594 0.47826 0.98678 Eigenvalues --- 1.00693 RFO step: Lambda=-1.15638601D-02 EMin= 8.89592843D-03 Quartic linear search produced a step of 1.22993. Iteration 1 RMS(Cart)= 0.07167809 RMS(Int)= 0.02507974 Iteration 2 RMS(Cart)= 0.03260966 RMS(Int)= 0.00202465 Iteration 3 RMS(Cart)= 0.00045394 RMS(Int)= 0.00200037 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00200037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67654 0.00152 -0.00384 0.01142 0.00311 2.67965 R2 2.66674 -0.00453 -0.00657 -0.01505 -0.02217 2.64457 R3 2.75734 0.01090 0.00168 0.05847 0.05888 2.81622 R4 2.66676 -0.00453 -0.00659 -0.01504 -0.02218 2.64458 R5 2.75730 0.01091 0.00169 0.05849 0.05891 2.81621 R6 2.62100 0.00324 0.00230 0.01204 0.01489 2.63589 R7 2.05677 0.00004 -0.00008 0.00031 0.00024 2.05701 R8 2.66593 -0.00338 -0.00344 -0.01094 -0.01329 2.65264 R9 2.05814 0.00001 -0.00011 0.00017 0.00005 2.05819 R10 2.62100 0.00324 0.00230 0.01203 0.01489 2.63589 R11 2.05814 0.00001 -0.00011 0.00016 0.00005 2.05819 R12 2.05677 0.00004 -0.00008 0.00031 0.00023 2.05700 R13 2.06622 0.00313 -0.00178 0.02041 0.01863 2.08485 R14 3.72685 -0.03368 -0.24860 -0.12949 -0.37567 3.35118 R15 2.05477 0.00104 -0.00172 0.00790 0.00618 2.06095 R16 2.06617 0.00313 -0.00178 0.02042 0.01864 2.08481 R17 3.72751 -0.03373 -0.24906 -0.12991 -0.37655 3.35096 R18 2.05472 0.00104 -0.00172 0.00791 0.00618 2.06091 R19 2.71577 -0.00343 -0.00837 0.00049 -0.00788 2.70789 R20 2.71794 -0.00862 -0.01371 -0.00567 -0.01937 2.69857 A1 2.08965 0.00051 0.00195 0.00186 0.00535 2.09500 A2 1.99558 -0.00404 -0.01125 -0.02095 -0.03961 1.95597 A3 2.16842 0.00344 0.01313 0.01374 0.03276 2.20118 A4 2.08961 0.00051 0.00195 0.00187 0.00535 2.09496 A5 1.99562 -0.00403 -0.01119 -0.02095 -0.03956 1.95606 A6 2.16843 0.00343 0.01308 0.01373 0.03270 2.20112 A7 2.09154 -0.00040 -0.00195 -0.00267 -0.00626 2.08528 A8 2.08569 0.00021 0.00064 0.00198 0.00338 2.08907 A9 2.10595 0.00019 0.00146 0.00059 0.00281 2.10876 A10 2.10198 -0.00012 -0.00005 0.00086 0.00085 2.10282 A11 2.10006 -0.00017 -0.00079 -0.00213 -0.00295 2.09711 A12 2.08106 0.00028 0.00079 0.00121 0.00196 2.08302 A13 2.10197 -0.00012 -0.00005 0.00087 0.00085 2.10282 A14 2.08107 0.00028 0.00079 0.00121 0.00196 2.08303 A15 2.10006 -0.00017 -0.00079 -0.00213 -0.00295 2.09711 A16 2.09153 -0.00040 -0.00196 -0.00266 -0.00626 2.08527 A17 2.08570 0.00021 0.00064 0.00197 0.00338 2.08908 A18 2.10595 0.00019 0.00146 0.00059 0.00281 2.10876 A19 2.04149 -0.00197 -0.00838 -0.05437 -0.06612 1.97537 A20 1.68534 0.00156 -0.00082 0.04508 0.04233 1.72767 A21 2.04175 -0.00089 0.01316 -0.02746 -0.01565 2.02610 A22 1.75488 0.00044 -0.00891 0.07221 0.06602 1.82090 A23 1.89601 -0.00086 0.00175 -0.03782 -0.04030 1.85572 A24 2.01867 0.00251 -0.00067 0.03307 0.03218 2.05085 A25 2.04159 -0.00197 -0.00837 -0.05440 -0.06617 1.97542 A26 1.68520 0.00157 -0.00075 0.04516 0.04249 1.72768 A27 2.04178 -0.00089 0.01314 -0.02749 -0.01570 2.02608 A28 1.75463 0.00045 -0.00889 0.07235 0.06618 1.82081 A29 1.89613 -0.00086 0.00176 -0.03784 -0.04032 1.85581 A30 2.01874 0.00250 -0.00074 0.03301 0.03205 2.05079 A31 1.45219 0.01255 0.09101 0.04543 0.14281 1.59499 A32 1.90582 -0.00220 -0.00736 0.00336 -0.00650 1.89932 A33 1.99249 -0.00401 -0.02690 -0.01832 -0.04631 1.94618 A34 1.90610 -0.00222 -0.00757 0.00334 -0.00677 1.89933 A35 1.99252 -0.00402 -0.02702 -0.01828 -0.04641 1.94611 A36 2.10691 0.00259 0.00428 -0.00110 0.00201 2.10892 D1 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D2 -2.89381 -0.00008 -0.01729 0.02007 0.00146 -2.89234 D3 2.89382 0.00009 0.01731 -0.02002 -0.00140 2.89242 D4 -0.00002 0.00000 0.00001 0.00005 0.00006 0.00003 D5 -0.01030 -0.00118 -0.01269 0.00731 -0.00559 -0.01589 D6 3.12699 -0.00056 0.00301 -0.01750 -0.01471 3.11229 D7 -2.87815 -0.00011 -0.02777 0.03481 0.00754 -2.87062 D8 0.25914 0.00051 -0.01206 0.01001 -0.00158 0.25757 D9 1.17198 0.00757 0.03842 0.14826 0.18359 1.35557 D10 -0.66730 0.00669 0.05137 0.05399 0.10483 -0.56248 D11 -2.81775 0.00298 0.04661 -0.00416 0.04342 -2.77433 D12 -2.23021 0.00711 0.05448 0.12496 0.17668 -2.05352 D13 2.21369 0.00624 0.06744 0.03068 0.09792 2.31161 D14 0.06325 0.00253 0.06267 -0.02747 0.03651 0.09975 D15 0.01026 0.00118 0.01268 -0.00731 0.00558 0.01584 D16 -3.12704 0.00056 -0.00302 0.01751 0.01472 -3.11233 D17 2.87817 0.00011 0.02777 -0.03486 -0.00758 2.87059 D18 -0.25913 -0.00051 0.01207 -0.01004 0.00155 -0.25758 D19 -1.17176 -0.00757 -0.03839 -0.14844 -0.18374 -1.35550 D20 0.66718 -0.00668 -0.05128 -0.05395 -0.10471 0.56247 D21 2.81763 -0.00298 -0.04657 0.00416 -0.04338 2.77425 D22 2.23038 -0.00711 -0.05446 -0.12509 -0.17679 2.05359 D23 -2.21386 -0.00623 -0.06735 -0.03060 -0.09776 -2.31163 D24 -0.06341 -0.00252 -0.06264 0.02752 -0.03643 -0.09985 D25 -0.01036 -0.00118 -0.01277 0.00736 -0.00559 -0.01594 D26 -3.13751 -0.00053 -0.00861 0.01180 0.00313 -3.13438 D27 3.12689 -0.00056 0.00310 -0.01774 -0.01482 3.11207 D28 -0.00025 0.00010 0.00726 -0.01330 -0.00611 -0.00637 D29 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D30 -3.12729 0.00065 0.00412 0.00441 0.00868 -3.11861 D31 3.12732 -0.00065 -0.00413 -0.00442 -0.00868 3.11864 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D33 0.01035 0.00118 0.01278 -0.00737 0.00559 0.01594 D34 -3.12689 0.00056 -0.00310 0.01773 0.01481 -3.11209 D35 3.13750 0.00053 0.00862 -0.01180 -0.00312 3.13438 D36 0.00026 -0.00010 -0.00727 0.01329 0.00610 0.00636 D37 0.85414 -0.00125 -0.02147 -0.04460 -0.06815 0.78599 D38 2.73950 0.00054 -0.00006 -0.02624 -0.02596 2.71354 D39 -1.12637 -0.00207 -0.03056 -0.04321 -0.07393 -1.20031 D40 -1.22389 0.00027 -0.01035 -0.01730 -0.02961 -1.25350 D41 0.66147 0.00206 0.01106 0.00106 0.01258 0.67405 D42 3.07878 -0.00055 -0.01944 -0.01591 -0.03540 3.04339 D43 3.02170 -0.00011 -0.00650 -0.03254 -0.04091 2.98079 D44 -1.37612 0.00167 0.01491 -0.01418 0.00128 -1.37484 D45 1.04119 -0.00093 -0.01559 -0.03115 -0.04670 0.99450 D46 -0.85412 0.00125 0.02148 0.04462 0.06817 -0.78596 D47 -2.73919 -0.00056 -0.00020 0.02622 0.02569 -2.71350 D48 1.12636 0.00208 0.03071 0.04319 0.07405 1.20040 D49 1.22391 -0.00027 0.01040 0.01731 0.02966 1.25357 D50 -0.66115 -0.00208 -0.01128 -0.00110 -0.01282 -0.67397 D51 -3.07879 0.00056 0.01962 0.01587 0.03553 -3.04325 D52 -3.02167 0.00012 0.00652 0.03258 0.04096 -2.98071 D53 1.37645 -0.00169 -0.01516 0.01417 -0.00152 1.37493 D54 -1.04119 0.00094 0.01575 0.03114 0.04684 -0.99435 Item Value Threshold Converged? Maximum Force 0.033734 0.000450 NO RMS Force 0.005590 0.000300 NO Maximum Displacement 0.382376 0.001800 NO RMS Displacement 0.082600 0.001200 NO Predicted change in Energy=-3.094447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710745 -0.708846 -0.550959 2 6 0 0.710903 0.709164 -0.550410 3 6 0 1.826969 1.409270 -0.078489 4 6 0 2.941466 0.701378 0.371403 5 6 0 2.941287 -0.702336 0.370886 6 6 0 1.826612 -1.409605 -0.079547 7 6 0 -0.654756 -1.268546 -0.758501 8 6 0 -0.654426 1.269448 -0.757463 9 1 0 1.810596 2.497414 -0.055000 10 1 0 3.813416 1.234942 0.747248 11 1 0 3.813095 -1.236402 0.746344 12 1 0 1.809955 -2.497762 -0.056877 13 1 0 -0.984367 -1.230543 -1.810679 14 1 0 -0.984160 1.232333 -1.809616 15 16 0 -1.599094 0.000328 0.043383 16 8 0 -2.926052 0.000734 -0.497490 17 8 0 -1.384169 -0.000187 1.455137 18 1 0 -0.806817 2.296693 -0.424415 19 1 0 -0.807484 -2.296050 -0.426340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418010 0.000000 3 C 2.440410 1.399451 0.000000 4 C 2.795639 2.413548 1.394854 0.000000 5 C 2.413536 2.795663 2.429511 1.403714 0.000000 6 C 1.399448 2.440431 2.818876 2.429507 1.394854 7 C 1.490279 2.412397 3.713768 4.253245 3.811514 8 C 2.412464 1.490272 2.576408 3.811493 4.253264 9 H 3.425748 2.156988 1.088521 2.164817 3.420270 10 H 3.884613 3.403814 2.158287 1.089150 2.157615 11 H 3.403805 3.884636 3.409490 2.157616 1.089149 12 H 2.156989 3.425765 3.907129 3.420269 2.164820 13 H 2.175424 2.867870 4.227612 4.889373 4.522056 14 H 2.867943 2.175441 3.306139 4.522090 4.889445 15 S 2.488278 2.488197 3.706465 4.606056 4.606089 16 O 3.705759 3.705686 4.975012 5.972741 5.972775 17 O 2.985847 2.985753 3.827530 4.514176 4.514220 18 H 3.369313 2.199908 2.800717 4.150660 4.865692 19 H 2.199947 3.369302 4.559686 4.865757 4.150756 6 7 8 9 10 6 C 0.000000 7 C 2.576445 0.000000 8 C 3.713819 2.537994 0.000000 9 H 3.907130 4.555802 2.842127 0.000000 10 H 3.409488 5.338473 4.714548 2.499745 0.000000 11 H 2.158289 4.714583 5.338489 4.312023 2.471344 12 H 1.088520 2.842191 4.555861 4.995177 4.312024 13 H 3.306129 1.103253 2.732779 4.979146 5.969952 14 H 4.227697 2.732718 1.103235 3.534087 5.436386 15 S 3.706547 1.773367 1.773251 4.227423 5.595977 16 O 4.975093 2.614953 2.614862 5.372619 6.963696 17 O 3.827640 2.653482 2.653318 4.327245 5.389020 18 H 4.559663 3.584085 1.090585 2.650963 4.883304 19 H 2.800806 1.090606 3.584110 5.474444 5.932784 11 12 13 14 15 11 H 0.000000 12 H 2.499753 0.000000 13 H 5.436364 3.534106 0.000000 14 H 5.970029 4.979235 2.462876 0.000000 15 S 5.596021 4.227543 2.308783 2.308589 0.000000 16 O 6.963744 5.372745 2.647763 2.647537 1.432955 17 O 5.389079 4.327412 3.512716 3.512509 1.428020 18 H 5.932708 5.474429 3.794027 1.755874 2.473829 19 H 4.883420 2.651071 1.755844 3.793963 2.473992 16 17 18 19 16 O 0.000000 17 O 2.488002 0.000000 18 H 3.125367 3.023525 0.000000 19 H 3.125478 3.023824 4.592743 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 0.618359 -0.709060 -0.510699 2 6 0 0.618287 0.708950 -0.510763 3 6 0 1.761031 1.409438 -0.108374 4 6 0 2.901118 0.701919 0.272722 5 6 0 2.901167 -0.701795 0.272813 6 6 0 1.761131 -1.409437 -0.108211 7 6 0 -0.757186 -1.269067 -0.633989 8 6 0 -0.757262 1.268928 -0.634052 9 1 0 1.745925 2.497590 -0.084388 10 1 0 3.794350 1.235785 0.594236 11 1 0 3.794431 -1.235559 0.594403 12 1 0 1.746095 -2.497586 -0.084102 13 1 0 -1.150621 -1.231574 -1.664023 14 1 0 -1.150805 1.231302 -1.664021 15 16 0 -1.650878 0.000006 0.223682 16 8 0 -3.008468 -0.000033 -0.234912 17 8 0 -1.349899 0.000140 1.619624 18 1 0 -0.889161 2.296293 -0.292732 19 1 0 -0.889095 -2.296451 -0.292663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4266320 0.7560875 0.6836399 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3481735183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\CHELETROPIC IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000108 -0.003979 -0.000029 Ang= 0.46 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) = -0.778376694499E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007802571 -0.006025736 0.007874374 2 6 0.007836051 0.006022827 0.007878847 3 6 -0.004518418 0.002284724 -0.007274815 4 6 0.002682069 -0.004848627 -0.000636677 5 6 0.002682301 0.004848622 -0.000633928 6 6 -0.004518792 -0.002276194 -0.007277987 7 6 0.001300186 -0.002926070 -0.003449106 8 6 0.001315107 0.002935508 -0.003460053 9 1 0.000529187 0.000103767 0.000424009 10 1 -0.000208222 0.000597086 -0.000054506 11 1 -0.000208056 -0.000597134 -0.000054857 12 1 0.000528713 -0.000104191 0.000423799 13 1 0.004245697 -0.009854779 -0.007930650 14 1 0.004253451 0.009870117 -0.007942237 15 16 -0.008745590 -0.000034573 0.005293427 16 8 -0.014263694 0.000000070 -0.002470676 17 8 -0.003416628 -0.000011278 0.014526653 18 1 0.001352832 0.003614294 0.002382259 19 1 0.001351235 -0.003598433 0.002382122 ------------------------------------------------------------------- Cartesian Forces: Max 0.014526653 RMS 0.005162130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020842684 RMS 0.004418806 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.11D-02 DEPred=-3.09D-02 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-01 DXNew= 8.4853D-01 2.2501D+00 Trust test= 6.83D-01 RLast= 7.50D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00823 0.01434 0.01741 0.01789 0.02013 Eigenvalues --- 0.02016 0.02100 0.02101 0.02124 0.02181 Eigenvalues --- 0.03056 0.04778 0.05470 0.05955 0.06637 Eigenvalues --- 0.07243 0.07418 0.07831 0.08217 0.09840 Eigenvalues --- 0.10665 0.11727 0.12587 0.15967 0.15995 Eigenvalues --- 0.15997 0.15999 0.18591 0.21070 0.22000 Eigenvalues --- 0.22469 0.22924 0.23691 0.34010 0.34338 Eigenvalues --- 0.34580 0.34909 0.34909 0.34995 0.34995 Eigenvalues --- 0.35037 0.35143 0.38149 0.40673 0.40694 Eigenvalues --- 0.42528 0.43456 0.46589 0.47773 0.99038 Eigenvalues --- 1.02057 RFO step: Lambda=-1.26192477D-02 EMin= 8.22557660D-03 Quartic linear search produced a step of -0.08530. Iteration 1 RMS(Cart)= 0.08915781 RMS(Int)= 0.00354842 Iteration 2 RMS(Cart)= 0.00460717 RMS(Int)= 0.00051192 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00051190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67965 0.00898 -0.00027 0.01633 0.01687 2.69652 R2 2.64457 -0.00358 0.00189 -0.00801 -0.00603 2.63855 R3 2.81622 0.00680 -0.00502 0.00997 0.00519 2.82141 R4 2.64458 -0.00358 0.00189 -0.00802 -0.00603 2.63855 R5 2.81621 0.00681 -0.00502 0.00997 0.00519 2.82139 R6 2.63589 0.00279 -0.00127 0.00424 0.00287 2.63876 R7 2.05701 0.00010 -0.00002 0.00017 0.00015 2.05716 R8 2.65264 -0.00220 0.00113 -0.00534 -0.00440 2.64824 R9 2.05819 0.00011 0.00000 0.00018 0.00017 2.05837 R10 2.63589 0.00280 -0.00127 0.00424 0.00288 2.63877 R11 2.05819 0.00011 0.00000 0.00018 0.00017 2.05837 R12 2.05700 0.00010 -0.00002 0.00017 0.00015 2.05716 R13 2.08485 0.00596 -0.00159 0.01100 0.00941 2.09426 R14 3.35118 0.02079 0.03204 0.01348 0.04508 3.39626 R15 2.06095 0.00393 -0.00053 0.00742 0.00689 2.06784 R16 2.08481 0.00597 -0.00159 0.01104 0.00945 2.09426 R17 3.35096 0.02084 0.03212 0.01378 0.04545 3.39641 R18 2.06091 0.00394 -0.00053 0.00746 0.00693 2.06784 R19 2.70789 0.01414 0.00067 0.00758 0.00826 2.71615 R20 2.69857 0.01385 0.00165 0.00559 0.00724 2.70581 A1 2.09500 -0.00025 -0.00046 -0.00031 -0.00102 2.09397 A2 1.95597 0.00096 0.00338 0.01763 0.02010 1.97607 A3 2.20118 -0.00030 -0.00279 -0.00110 -0.00493 2.19625 A4 2.09496 -0.00025 -0.00046 -0.00028 -0.00099 2.09397 A5 1.95606 0.00094 0.00337 0.01757 0.02003 1.97610 A6 2.20112 -0.00029 -0.00279 -0.00108 -0.00491 2.19622 A7 2.08528 -0.00055 0.00053 -0.00163 -0.00092 2.08436 A8 2.08907 0.00094 -0.00029 0.00396 0.00339 2.09245 A9 2.10876 -0.00038 -0.00024 -0.00198 -0.00250 2.10626 A10 2.10282 0.00080 -0.00007 0.00175 0.00169 2.10452 A11 2.09711 -0.00104 0.00025 -0.00427 -0.00402 2.09309 A12 2.08302 0.00025 -0.00017 0.00253 0.00235 2.08538 A13 2.10282 0.00080 -0.00007 0.00176 0.00170 2.10452 A14 2.08303 0.00024 -0.00017 0.00252 0.00235 2.08537 A15 2.09711 -0.00104 0.00025 -0.00427 -0.00402 2.09309 A16 2.08527 -0.00055 0.00053 -0.00163 -0.00091 2.08436 A17 2.08908 0.00094 -0.00029 0.00395 0.00338 2.09246 A18 2.10876 -0.00038 -0.00024 -0.00199 -0.00250 2.10626 A19 1.97537 -0.00446 0.00564 -0.03560 -0.03011 1.94526 A20 1.72767 0.00288 -0.00361 0.02701 0.02216 1.74983 A21 2.02610 -0.00094 0.00133 -0.00733 -0.00570 2.02040 A22 1.82090 0.00567 -0.00563 0.04288 0.03737 1.85827 A23 1.85572 -0.00221 0.00344 -0.02213 -0.01903 1.83669 A24 2.05085 -0.00024 -0.00274 0.00101 -0.00088 2.04997 A25 1.97542 -0.00446 0.00564 -0.03563 -0.03014 1.94529 A26 1.72768 0.00288 -0.00362 0.02697 0.02211 1.74979 A27 2.02608 -0.00094 0.00134 -0.00734 -0.00570 2.02038 A28 1.82081 0.00568 -0.00564 0.04297 0.03745 1.85826 A29 1.85581 -0.00222 0.00344 -0.02216 -0.01906 1.83675 A30 2.05079 -0.00023 -0.00273 0.00106 -0.00083 2.04996 A31 1.59499 -0.00458 -0.01218 0.04109 0.02566 1.62065 A32 1.89932 0.00348 0.00055 0.01180 0.01276 1.91208 A33 1.94618 0.00101 0.00395 -0.01185 -0.00710 1.93908 A34 1.89933 0.00348 0.00058 0.01174 0.01273 1.91206 A35 1.94611 0.00101 0.00396 -0.01184 -0.00708 1.93902 A36 2.10892 -0.00423 -0.00017 -0.02338 -0.02387 2.08505 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 -2.89234 -0.00156 -0.00012 -0.06373 -0.06402 -2.95637 D3 2.89242 0.00156 0.00012 0.06366 0.06396 2.95638 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 -0.01589 -0.00038 0.00048 -0.01218 -0.01192 -0.02781 D6 3.11229 0.00041 0.00125 0.01636 0.01745 3.12973 D7 -2.87062 -0.00237 -0.00064 -0.08837 -0.08849 -2.95911 D8 0.25757 -0.00158 0.00013 -0.05983 -0.05913 0.19844 D9 1.35557 0.00700 -0.01566 0.12423 0.10835 1.46393 D10 -0.56248 0.00053 -0.00894 0.07323 0.06504 -0.49744 D11 -2.77433 -0.00074 -0.00370 0.05640 0.05310 -2.72123 D12 -2.05352 0.00870 -0.01507 0.19301 0.17780 -1.87573 D13 2.31161 0.00223 -0.00835 0.14200 0.13448 2.44609 D14 0.09975 0.00096 -0.00311 0.12518 0.12255 0.22230 D15 0.01584 0.00038 -0.00048 0.01223 0.01198 0.02782 D16 -3.11233 -0.00041 -0.00126 -0.01632 -0.01741 -3.12974 D17 2.87059 0.00237 0.00065 0.08838 0.08851 2.95910 D18 -0.25758 0.00158 -0.00013 0.05983 0.05912 -0.19846 D19 -1.35550 -0.00701 0.01567 -0.12434 -0.10845 -1.46395 D20 0.56247 -0.00054 0.00893 -0.07326 -0.06508 0.49739 D21 2.77425 0.00074 0.00370 -0.05641 -0.05312 2.72113 D22 2.05359 -0.00871 0.01508 -0.19309 -0.17787 1.87572 D23 -2.31163 -0.00224 0.00834 -0.14201 -0.13450 -2.44613 D24 -0.09985 -0.00096 0.00311 -0.12516 -0.12254 -0.22239 D25 -0.01594 -0.00039 0.00048 -0.01228 -0.01205 -0.02799 D26 -3.13438 -0.00039 -0.00027 -0.01307 -0.01340 3.13541 D27 3.11207 0.00042 0.00126 0.01665 0.01762 3.12970 D28 -0.00637 0.00041 0.00052 0.01586 0.01627 0.00991 D29 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 D30 -3.11861 0.00002 -0.00074 -0.00069 -0.00126 -3.11987 D31 3.11864 -0.00002 0.00074 0.00068 0.00125 3.11988 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D33 0.01594 0.00039 -0.00048 0.01228 0.01205 0.02799 D34 -3.11209 -0.00041 -0.00126 -0.01663 -0.01760 -3.12969 D35 3.13438 0.00039 0.00027 0.01305 0.01338 -3.13542 D36 0.00636 -0.00041 -0.00052 -0.01586 -0.01627 -0.00991 D37 0.78599 -0.00358 0.00581 -0.10240 -0.09643 0.68956 D38 2.71354 -0.00104 0.00221 -0.07275 -0.07059 2.64295 D39 -1.20031 -0.00287 0.00631 -0.10522 -0.09853 -1.29884 D40 -1.25350 -0.00158 0.00253 -0.08712 -0.08459 -1.33810 D41 0.67405 0.00097 -0.00107 -0.05746 -0.05875 0.61529 D42 3.04339 -0.00086 0.00302 -0.08994 -0.08669 2.95669 D43 2.98079 -0.00273 0.00349 -0.09068 -0.08721 2.89358 D44 -1.37484 -0.00018 -0.00011 -0.06102 -0.06137 -1.43621 D45 0.99450 -0.00202 0.00398 -0.09349 -0.08931 0.90518 D46 -0.78596 0.00358 -0.00581 0.10238 0.09641 -0.68954 D47 -2.71350 0.00104 -0.00219 0.07268 0.07055 -2.64295 D48 1.20040 0.00286 -0.00632 0.10519 0.09850 1.29890 D49 1.25357 0.00157 -0.00253 0.08708 0.08455 1.33812 D50 -0.67397 -0.00097 0.00109 0.05737 0.05868 -0.61529 D51 -3.04325 0.00085 -0.00303 0.08988 0.08663 -2.95663 D52 -2.98071 0.00273 -0.00349 0.09067 0.08721 -2.89350 D53 1.37493 0.00019 0.00013 0.06097 0.06134 1.43627 D54 -0.99435 0.00201 -0.00400 0.09348 0.08929 -0.90506 Item Value Threshold Converged? Maximum Force 0.020843 0.000450 NO RMS Force 0.004419 0.000300 NO Maximum Displacement 0.479661 0.001800 NO RMS Displacement 0.089301 0.001200 NO Predicted change in Energy=-8.146486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697857 -0.713310 -0.475001 2 6 0 0.698057 0.713625 -0.474463 3 6 0 1.834384 1.410926 -0.059652 4 6 0 2.974782 0.700234 0.320171 5 6 0 2.974588 -0.701154 0.319641 6 6 0 1.833990 -1.411244 -0.060722 7 6 0 -0.655758 -1.301692 -0.700081 8 6 0 -0.655373 1.302588 -0.699077 9 1 0 1.829182 2.499465 -0.049284 10 1 0 3.867680 1.236079 0.639621 11 1 0 3.867334 -1.237487 0.638693 12 1 0 1.828484 -2.499788 -0.051173 13 1 0 -0.897979 -1.359968 -1.779949 14 1 0 -0.897609 1.361785 -1.778891 15 16 0 -1.688494 0.000279 -0.015735 16 8 0 -2.964072 0.000728 -0.678154 17 8 0 -1.637994 -0.000248 1.415228 18 1 0 -0.802321 2.316759 -0.315345 19 1 0 -0.803015 -2.316148 -0.317213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426936 0.000000 3 C 2.444706 1.396258 0.000000 4 C 2.795495 2.411452 1.396372 0.000000 5 C 2.411453 2.795495 2.429981 1.401387 0.000000 6 C 1.396258 2.444707 2.822170 2.429984 1.396376 7 C 1.493026 2.438282 3.737546 4.269595 3.818362 8 C 2.438296 1.493017 2.572838 3.818340 4.269588 9 H 3.432646 2.156257 1.088601 2.164747 3.419360 10 H 3.884621 3.400096 2.157277 1.089240 2.157052 11 H 3.400097 3.884620 3.410962 2.157050 1.089240 12 H 2.156258 3.432647 3.910728 3.419362 2.164751 13 H 2.160497 2.924280 4.254772 4.863457 4.454109 14 H 2.924322 2.160507 3.228310 4.454113 4.863482 15 S 2.532747 2.532769 3.795066 4.727464 4.727453 16 O 3.736422 3.736429 5.039483 6.062669 6.062665 17 O 3.088305 3.088314 4.027915 4.792445 4.792441 18 H 3.384870 2.201474 2.799665 4.157348 4.876068 19 H 2.201500 3.384888 4.573105 4.876122 4.157412 6 7 8 9 10 6 C 0.000000 7 C 2.572864 0.000000 8 C 3.737554 2.604280 0.000000 9 H 3.910729 4.587729 2.833330 0.000000 10 H 3.410966 5.356918 4.717472 2.495237 0.000000 11 H 2.157280 4.717499 5.356910 4.311866 2.473566 12 H 1.088601 2.833368 4.587743 4.999254 4.311870 13 H 3.228317 1.108233 2.883807 5.032676 5.941825 14 H 4.254812 2.883822 1.108233 3.423630 5.345369 15 S 3.795039 1.797221 1.797304 4.315217 5.729552 16 O 5.039473 2.650489 2.650541 5.441916 7.066502 17 O 4.027905 2.670782 2.670808 4.518260 5.695834 18 H 4.573071 3.641798 1.094252 2.651221 4.887610 19 H 2.799721 1.094254 3.641821 5.494577 5.945523 11 12 13 14 15 11 H 0.000000 12 H 2.495242 0.000000 13 H 5.345376 3.423661 0.000000 14 H 5.941852 5.032727 2.721753 0.000000 15 S 5.729535 4.315174 2.363818 2.363878 0.000000 16 O 7.066497 5.441900 2.708170 2.708204 1.437324 17 O 5.695824 4.518241 3.550439 3.550451 1.431854 18 H 5.945463 5.494547 3.958856 1.750149 2.498230 19 H 4.887681 2.651280 1.750112 3.958868 2.498158 16 17 18 19 16 O 0.000000 17 O 2.478050 0.000000 18 H 3.188856 3.010276 0.000000 19 H 3.188786 3.010305 4.632907 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 0.646578 -0.713465 -0.420086 2 6 0 0.646589 0.713471 -0.420086 3 6 0 1.805968 1.411078 -0.075527 4 6 0 2.967496 0.700680 0.234380 5 6 0 2.967488 -0.700707 0.234378 6 6 0 1.805948 -1.411092 -0.075532 7 6 0 -0.718143 -1.302111 -0.562070 8 6 0 -0.718102 1.302169 -0.562049 9 1 0 1.801237 2.499621 -0.065262 10 1 0 3.878113 1.236764 0.498644 11 1 0 3.878096 -1.236802 0.498650 12 1 0 1.801202 -2.499633 -0.065265 13 1 0 -1.025691 -1.360825 -1.625154 14 1 0 -1.025679 1.360927 -1.625122 15 16 0 -1.707473 -0.000019 0.183440 16 8 0 -3.021036 0.000012 -0.400041 17 8 0 -1.569893 -0.000001 1.608670 18 1 0 -0.841557 2.316466 -0.170451 19 1 0 -0.841645 -2.316442 -0.170569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4441774 0.7273090 0.6533593 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0367048587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\CHELETROPIC IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.000034 0.009991 0.000009 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.872276869914E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9975 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 0.002033301 0.001090627 0.007968269 2 6 0.002034524 -0.001095584 0.007968229 3 6 -0.004282649 0.001694306 -0.007797375 4 6 0.003013744 -0.004804581 0.000632737 5 6 0.003012494 0.004801547 0.000636133 6 6 -0.004283683 -0.001685825 -0.007797747 7 6 -0.001111522 0.007772699 -0.004289848 8 6 -0.001128714 -0.007791721 -0.004288615 9 1 0.000199295 0.000065534 0.001039529 10 1 -0.000044187 0.000419838 -0.000062578 11 1 -0.000044386 -0.000420062 -0.000063361 12 1 0.000199421 -0.000066324 0.001039297 13 1 0.002338311 -0.006471233 -0.002637888 14 1 0.002340310 0.006473246 -0.002627680 15 16 0.003184254 0.000027017 -0.001333568 16 8 -0.006597536 0.000000980 -0.004360040 17 8 -0.002119864 -0.000005571 0.009107712 18 1 0.000626806 0.000423409 0.003432340 19 1 0.000630081 -0.000428300 0.003434453 ------------------------------------------------------------------- Cartesian Forces: Max 0.009107712 RMS 0.003804474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009027282 RMS 0.001962869 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= -9.39D-03 DEPred=-8.15D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-01 DXNew= 1.4270D+00 1.7426D+00 Trust test= 1.15D+00 RLast= 5.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.01375 0.01393 0.01738 0.02012 Eigenvalues --- 0.02014 0.02100 0.02124 0.02139 0.02180 Eigenvalues --- 0.03025 0.04693 0.05169 0.05906 0.06433 Eigenvalues --- 0.07373 0.07732 0.08143 0.08319 0.09598 Eigenvalues --- 0.10576 0.12061 0.12739 0.15974 0.15995 Eigenvalues --- 0.15997 0.15998 0.20289 0.21950 0.22036 Eigenvalues --- 0.22534 0.23151 0.23586 0.34316 0.34338 Eigenvalues --- 0.34345 0.34908 0.34909 0.34993 0.34995 Eigenvalues --- 0.34998 0.35037 0.39050 0.40707 0.41098 Eigenvalues --- 0.42633 0.44055 0.46596 0.47439 0.97488 Eigenvalues --- 0.99846 RFO step: Lambda=-1.00160463D-02 EMin= 5.95474304D-03 Quartic linear search produced a step of 1.41588. Iteration 1 RMS(Cart)= 0.15058296 RMS(Int)= 0.03000179 Iteration 2 RMS(Cart)= 0.03533772 RMS(Int)= 0.00269667 Iteration 3 RMS(Cart)= 0.00110149 RMS(Int)= 0.00250528 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00250528 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00250528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69652 -0.00195 0.02388 -0.03146 -0.00372 2.69280 R2 2.63855 -0.00269 -0.00853 -0.00963 -0.01777 2.62078 R3 2.82141 0.00072 0.00735 -0.00648 0.00211 2.82352 R4 2.63855 -0.00269 -0.00854 -0.00962 -0.01777 2.62078 R5 2.82139 0.00073 0.00734 -0.00645 0.00213 2.82352 R6 2.63876 0.00342 0.00406 0.01212 0.01578 2.65454 R7 2.05716 0.00007 0.00021 0.00021 0.00042 2.05758 R8 2.64824 -0.00273 -0.00623 -0.00819 -0.01521 2.63303 R9 2.05837 0.00015 0.00024 0.00062 0.00086 2.05923 R10 2.63877 0.00342 0.00407 0.01210 0.01577 2.65454 R11 2.05837 0.00015 0.00024 0.00062 0.00086 2.05923 R12 2.05716 0.00007 0.00022 0.00021 0.00043 2.05758 R13 2.09426 0.00240 0.01333 0.00249 0.01582 2.11008 R14 3.39626 0.00230 0.06382 -0.10426 -0.04270 3.35356 R15 2.06784 0.00151 0.00976 0.00066 0.01043 2.07827 R16 2.09426 0.00239 0.01337 0.00243 0.01581 2.11006 R17 3.39641 0.00228 0.06436 -0.10509 -0.04299 3.35342 R18 2.06784 0.00151 0.00981 0.00062 0.01043 2.07827 R19 2.71615 0.00786 0.01169 0.00336 0.01504 2.73119 R20 2.70581 0.00903 0.01026 0.00434 0.01460 2.72041 A1 2.09397 0.00077 -0.00145 0.00713 0.00452 2.09850 A2 1.97607 -0.00062 0.02845 -0.01206 0.00888 1.98495 A3 2.19625 0.00009 -0.00698 0.01448 0.00269 2.19893 A4 2.09397 0.00077 -0.00140 0.00708 0.00453 2.09850 A5 1.97610 -0.00062 0.02837 -0.01199 0.00886 1.98496 A6 2.19622 0.00009 -0.00695 0.01446 0.00270 2.19892 A7 2.08436 -0.00035 -0.00130 -0.00382 -0.00408 2.08028 A8 2.09245 0.00073 0.00479 0.00574 0.00970 2.10216 A9 2.10626 -0.00037 -0.00354 -0.00151 -0.00586 2.10040 A10 2.10452 -0.00041 0.00240 -0.00280 -0.00039 2.10412 A11 2.09309 -0.00020 -0.00569 -0.00081 -0.00652 2.08657 A12 2.08538 0.00061 0.00333 0.00371 0.00702 2.09240 A13 2.10452 -0.00041 0.00241 -0.00281 -0.00039 2.10413 A14 2.08537 0.00061 0.00332 0.00372 0.00702 2.09240 A15 2.09309 -0.00020 -0.00569 -0.00081 -0.00652 2.08657 A16 2.08436 -0.00035 -0.00129 -0.00383 -0.00408 2.08028 A17 2.09246 0.00073 0.00479 0.00575 0.00970 2.10216 A18 2.10626 -0.00037 -0.00354 -0.00151 -0.00586 2.10040 A19 1.94526 -0.00201 -0.04263 0.00364 -0.04306 1.90220 A20 1.74983 0.00261 0.03138 0.02697 0.05083 1.80066 A21 2.02040 -0.00114 -0.00807 -0.02804 -0.03398 1.98642 A22 1.85827 0.00318 0.05291 0.03538 0.09070 1.94897 A23 1.83669 -0.00078 -0.02694 -0.00603 -0.03597 1.80072 A24 2.04997 -0.00157 -0.00125 -0.02572 -0.02351 2.02646 A25 1.94529 -0.00201 -0.04267 0.00367 -0.04309 1.90220 A26 1.74979 0.00261 0.03130 0.02711 0.05089 1.80069 A27 2.02038 -0.00114 -0.00807 -0.02801 -0.03395 1.98643 A28 1.85826 0.00318 0.05302 0.03530 0.09073 1.94899 A29 1.83675 -0.00078 -0.02699 -0.00603 -0.03602 1.80073 A30 2.04996 -0.00158 -0.00117 -0.02584 -0.02356 2.02641 A31 1.62065 -0.00337 0.03633 0.02253 0.04642 1.66708 A32 1.91208 0.00111 0.01807 -0.01712 0.00343 1.91551 A33 1.93908 0.00097 -0.01006 -0.00010 -0.00756 1.93151 A34 1.91206 0.00111 0.01803 -0.01713 0.00337 1.91543 A35 1.93902 0.00097 -0.01003 -0.00010 -0.00753 1.93149 A36 2.08505 -0.00121 -0.03380 0.01311 -0.02280 2.06225 D1 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00001 D2 -2.95637 -0.00129 -0.09065 -0.05322 -0.14466 -3.10103 D3 2.95638 0.00129 0.09056 0.05329 0.14465 3.10103 D4 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 D5 -0.02781 0.00011 -0.01688 0.01953 0.00225 -0.02556 D6 3.12973 -0.00005 0.02470 -0.00983 0.01460 -3.13885 D7 -2.95911 -0.00129 -0.12529 -0.03779 -0.16216 -3.12126 D8 0.19844 -0.00145 -0.08371 -0.06715 -0.14981 0.04863 D9 1.46393 0.00398 0.15342 0.09215 0.24227 1.70620 D10 -0.49744 -0.00020 0.09208 0.03732 0.13043 -0.36701 D11 -2.72123 0.00052 0.07519 0.06636 0.14332 -2.57791 D12 -1.87573 0.00544 0.25174 0.14791 0.39702 -1.47870 D13 2.44609 0.00125 0.19041 0.09307 0.28518 2.73127 D14 0.22230 0.00198 0.17351 0.12211 0.29808 0.52038 D15 0.02782 -0.00011 0.01696 -0.01960 -0.00225 0.02557 D16 -3.12974 0.00005 -0.02465 0.00980 -0.01458 3.13886 D17 2.95910 0.00129 0.12532 0.03776 0.16216 3.12126 D18 -0.19846 0.00144 0.08371 0.06716 0.14982 -0.04863 D19 -1.46395 -0.00398 -0.15355 -0.09203 -0.24227 -1.70622 D20 0.49739 0.00021 -0.09214 -0.03720 -0.13037 0.36702 D21 2.72113 -0.00052 -0.07521 -0.06627 -0.14326 2.57787 D22 1.87572 -0.00544 -0.25184 -0.14782 -0.39703 1.47870 D23 -2.44613 -0.00125 -0.19043 -0.09299 -0.28512 -2.73125 D24 -0.22239 -0.00198 -0.17350 -0.12206 -0.29801 -0.52040 D25 -0.02799 0.00013 -0.01706 0.01985 0.00234 -0.02565 D26 3.13541 0.00007 -0.01897 0.01407 -0.00499 3.13042 D27 3.12970 -0.00004 0.02495 -0.00986 0.01452 -3.13897 D28 0.00991 -0.00010 0.02304 -0.01564 0.00719 0.01710 D29 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 D30 -3.11987 -0.00005 -0.00178 -0.00571 -0.00720 -3.12707 D31 3.11988 0.00005 0.00176 0.00572 0.00718 3.12706 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 0.02799 -0.00013 0.01706 -0.01985 -0.00234 0.02565 D34 -3.12969 0.00004 -0.02492 0.00982 -0.01452 3.13897 D35 -3.13542 -0.00007 0.01895 -0.01404 0.00500 -3.13042 D36 -0.00991 0.00010 -0.02303 0.01563 -0.00719 -0.01710 D37 0.68956 -0.00093 -0.13654 -0.04256 -0.17902 0.51054 D38 2.64295 -0.00087 -0.09995 -0.05534 -0.15520 2.48775 D39 -1.29884 -0.00071 -0.13951 -0.05244 -0.18979 -1.48863 D40 -1.33810 -0.00092 -0.11977 -0.07013 -0.19177 -1.52987 D41 0.61529 -0.00086 -0.08319 -0.08291 -0.16795 0.44734 D42 2.95669 -0.00070 -0.12275 -0.08001 -0.20254 2.75415 D43 2.89358 -0.00132 -0.12348 -0.07305 -0.19786 2.69572 D44 -1.43621 -0.00126 -0.08690 -0.08583 -0.17404 -1.61025 D45 0.90518 -0.00110 -0.12646 -0.08293 -0.20863 0.69655 D46 -0.68954 0.00093 0.13651 0.04257 0.17901 -0.51053 D47 -2.64295 0.00087 0.09988 0.05534 0.15514 -2.48781 D48 1.29890 0.00071 0.13946 0.05245 0.18975 1.48865 D49 1.33812 0.00092 0.11971 0.07019 0.19177 1.52989 D50 -0.61529 0.00086 0.08308 0.08296 0.16791 -0.44739 D51 -2.95663 0.00070 0.12266 0.08007 0.20252 -2.75411 D52 -2.89350 0.00132 0.12348 0.07298 0.19779 -2.69571 D53 1.43627 0.00126 0.08685 0.08576 0.17392 1.61019 D54 -0.90506 0.00110 0.12642 0.08286 0.20853 -0.69653 Item Value Threshold Converged? Maximum Force 0.009027 0.000450 NO RMS Force 0.001963 0.000300 NO Maximum Displacement 0.820466 0.001800 NO RMS Displacement 0.176653 0.001200 NO Predicted change in Energy=-8.200798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673626 -0.712398 -0.315591 2 6 0 0.673814 0.712569 -0.315041 3 6 0 1.839672 1.410660 -0.037885 4 6 0 3.023320 0.696244 0.210769 5 6 0 3.023138 -0.697095 0.210225 6 6 0 1.839303 -1.411008 -0.038983 7 6 0 -0.668976 -1.313385 -0.577680 8 6 0 -0.668628 1.314127 -0.576657 9 1 0 1.844283 2.499475 -0.039036 10 1 0 3.945038 1.239003 0.418823 11 1 0 3.944714 -1.240259 0.417851 12 1 0 1.843636 -2.499823 -0.040986 13 1 0 -0.738884 -1.589639 -1.657310 14 1 0 -0.738456 1.591252 -1.656063 15 16 0 -1.787851 0.000407 -0.163718 16 8 0 -2.902283 0.000997 -1.083984 17 8 0 -2.072166 -0.000070 1.247507 18 1 0 -0.834494 2.271207 -0.060919 19 1 0 -0.835084 -2.270834 -0.062706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424967 0.000000 3 C 2.438064 1.386857 0.000000 4 C 2.789694 2.407680 1.404722 0.000000 5 C 2.407680 2.789692 2.429976 1.393339 0.000000 6 C 1.386857 2.438063 2.821668 2.429976 1.404720 7 C 1.494140 2.444699 3.742340 4.277068 3.825220 8 C 2.444709 1.494143 2.567326 3.825219 4.277071 9 H 3.429730 2.153883 1.088826 2.168911 3.416123 10 H 3.879364 3.393612 2.161161 1.089696 2.154505 11 H 3.393611 3.879363 3.415592 2.154505 1.089696 12 H 2.153885 3.429731 3.910486 3.416120 2.168907 13 H 2.136573 3.016216 4.274725 4.782171 4.293848 14 H 3.016229 2.136569 3.049238 4.293840 4.782170 15 S 2.567104 2.567074 3.894043 4.875633 4.875650 16 O 3.726457 3.726402 5.056442 6.105123 6.105155 17 O 3.238836 3.238799 4.352571 5.246300 5.246325 18 H 3.352787 2.183786 2.809312 4.175770 4.875004 19 H 2.183777 3.352781 4.550641 4.875000 4.175766 6 7 8 9 10 6 C 0.000000 7 C 2.567331 0.000000 8 C 3.742349 2.627513 0.000000 9 H 3.910486 4.598316 2.829984 0.000000 10 H 3.415591 5.366268 4.720439 2.492308 0.000000 11 H 2.161158 4.720441 5.366270 4.313487 2.479262 12 H 1.088826 2.829998 4.598329 4.999299 4.313483 13 H 3.049252 1.116604 3.099129 5.100237 5.852407 14 H 4.274734 3.099138 1.116598 3.179652 5.134622 15 S 3.894085 1.774626 1.774553 4.410588 5.894022 16 O 5.056523 2.640379 2.640248 5.464815 7.118771 17 O 4.352631 2.650480 2.650398 4.820944 6.199095 18 H 4.550646 3.625430 1.099772 2.688574 4.913199 19 H 2.809309 1.099772 3.625438 5.471328 5.949824 11 12 13 14 15 11 H 0.000000 12 H 2.492300 0.000000 13 H 5.134632 3.179677 0.000000 14 H 5.852406 5.100251 3.180891 0.000000 15 S 5.894046 4.410659 2.420618 2.420560 0.000000 16 O 7.118819 5.464950 2.745745 2.745603 1.445284 17 O 6.199132 4.821046 3.569640 3.569567 1.439581 18 H 5.949827 5.471335 4.178963 1.736677 2.464952 19 H 4.913196 2.688577 1.736676 4.178975 2.465057 16 17 18 19 16 O 0.000000 17 O 2.474862 0.000000 18 H 3.236706 2.898709 0.000000 19 H 3.236902 2.898862 4.542042 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 0.677202 -0.712502 -0.221323 2 6 0 0.677169 0.712465 -0.221337 3 6 0 1.859907 1.410846 -0.029593 4 6 0 3.058584 0.696711 0.132981 5 6 0 3.058617 -0.696628 0.132989 6 6 0 1.859976 -1.410822 -0.029574 7 6 0 -0.680742 -1.313802 -0.385280 8 6 0 -0.680801 1.313711 -0.385298 9 1 0 1.864224 2.499661 -0.031495 10 1 0 3.992847 1.239696 0.273541 11 1 0 3.992907 -1.239567 0.273552 12 1 0 1.864351 -2.499637 -0.031465 13 1 0 -0.828588 -1.590495 -1.456908 14 1 0 -0.828652 1.590396 -1.456921 15 16 0 -1.766948 -0.000017 0.108102 16 8 0 -2.945087 0.000034 -0.729057 17 8 0 -1.948336 0.000022 1.536209 18 1 0 -0.809065 2.270971 0.140727 19 1 0 -0.808952 -2.271071 0.140738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5214171 0.6955115 0.6203880 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3524028132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\CHELETROPIC IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.000010 0.015748 -0.000007 Ang= 1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.962804625646E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9972 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 -0.002254668 0.001694033 0.002540830 2 6 -0.002251995 -0.001693349 0.002541245 3 6 0.001843142 0.002222654 -0.003443320 4 6 0.000623645 0.000155074 0.001169591 5 6 0.000624601 -0.000155311 0.001169854 6 6 0.001840725 -0.002220936 -0.003445542 7 6 0.006012720 -0.002276486 -0.006699028 8 6 0.006033329 0.002294322 -0.006698203 9 1 0.000271243 -0.000116676 0.001034480 10 1 -0.000184615 0.000235217 -0.000225922 11 1 -0.000184450 -0.000234863 -0.000225999 12 1 0.000270720 0.000115646 0.001034690 13 1 -0.002029772 -0.001042244 0.001802961 14 1 -0.002028833 0.001044044 0.001798796 15 16 -0.005320580 -0.000012478 -0.000411951 16 8 -0.000475852 -0.000005413 -0.003281272 17 8 -0.000795761 -0.000005883 0.004280251 18 1 -0.000995093 -0.000019272 0.003529018 19 1 -0.000998506 0.000021921 0.003529521 ------------------------------------------------------------------- Cartesian Forces: Max 0.006699028 RMS 0.002479099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004353107 RMS 0.001073074 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= -9.05D-03 DEPred=-8.20D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.29D+00 DXNew= 2.4000D+00 3.8554D+00 Trust test= 1.10D+00 RLast= 1.29D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.01273 0.01306 0.01690 0.02011 Eigenvalues --- 0.02014 0.02098 0.02124 0.02163 0.02178 Eigenvalues --- 0.02984 0.04594 0.05641 0.05645 0.05866 Eigenvalues --- 0.07769 0.08307 0.08648 0.08726 0.09225 Eigenvalues --- 0.10483 0.12618 0.13005 0.15960 0.15993 Eigenvalues --- 0.15996 0.15998 0.19949 0.21996 0.22573 Eigenvalues --- 0.23222 0.23413 0.24545 0.34338 0.34509 Eigenvalues --- 0.34723 0.34907 0.34909 0.34979 0.34995 Eigenvalues --- 0.34998 0.35037 0.39204 0.40756 0.40968 Eigenvalues --- 0.42869 0.44439 0.46603 0.47396 0.96816 Eigenvalues --- 0.99794 RFO step: Lambda=-2.92970818D-03 EMin= 3.73298951D-03 Quartic linear search produced a step of 0.45538. Iteration 1 RMS(Cart)= 0.10762473 RMS(Int)= 0.00586607 Iteration 2 RMS(Cart)= 0.00720495 RMS(Int)= 0.00149992 Iteration 3 RMS(Cart)= 0.00001848 RMS(Int)= 0.00149984 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69280 0.00112 -0.00169 0.00097 0.00102 2.69382 R2 2.62078 0.00266 -0.00809 0.01242 0.00438 2.62516 R3 2.82352 0.00094 0.00096 -0.00366 -0.00202 2.82149 R4 2.62078 0.00266 -0.00809 0.01242 0.00438 2.62516 R5 2.82352 0.00094 0.00097 -0.00368 -0.00203 2.82149 R6 2.65454 0.00079 0.00719 -0.00116 0.00597 2.66051 R7 2.05758 -0.00012 0.00019 -0.00055 -0.00035 2.05723 R8 2.63303 0.00089 -0.00693 0.00414 -0.00289 2.63014 R9 2.05923 -0.00008 0.00039 -0.00044 -0.00005 2.05918 R10 2.65454 0.00079 0.00718 -0.00116 0.00597 2.66051 R11 2.05923 -0.00008 0.00039 -0.00044 -0.00005 2.05918 R12 2.05758 -0.00012 0.00019 -0.00055 -0.00035 2.05723 R13 2.11008 -0.00136 0.00720 -0.01015 -0.00294 2.10713 R14 3.35356 0.00369 -0.01944 0.02914 0.00848 3.36203 R15 2.07827 0.00178 0.00475 0.00424 0.00899 2.08725 R16 2.11006 -0.00135 0.00720 -0.01013 -0.00293 2.10713 R17 3.35342 0.00372 -0.01958 0.02950 0.00870 3.36212 R18 2.07827 0.00179 0.00475 0.00425 0.00900 2.08727 R19 2.73119 0.00246 0.00685 0.00051 0.00736 2.73855 R20 2.72041 0.00435 0.00665 0.00369 0.01034 2.73075 A1 2.09850 -0.00021 0.00206 -0.00232 -0.00061 2.09789 A2 1.98495 0.00049 0.00404 0.01193 0.01139 1.99634 A3 2.19893 -0.00027 0.00122 -0.01028 -0.01001 2.18892 A4 2.09850 -0.00021 0.00206 -0.00231 -0.00059 2.09791 A5 1.98496 0.00049 0.00404 0.01190 0.01135 1.99631 A6 2.19892 -0.00027 0.00123 -0.01027 -0.00999 2.18893 A7 2.08028 -0.00003 -0.00186 0.00287 0.00099 2.08126 A8 2.10216 0.00053 0.00442 0.00223 0.00626 2.10841 A9 2.10040 -0.00048 -0.00267 -0.00392 -0.00698 2.09343 A10 2.10412 0.00025 -0.00018 0.00000 -0.00010 2.10402 A11 2.08657 -0.00045 -0.00297 -0.00161 -0.00464 2.08193 A12 2.09240 0.00020 0.00320 0.00169 0.00483 2.09722 A13 2.10413 0.00025 -0.00018 0.00000 -0.00010 2.10402 A14 2.09240 0.00020 0.00320 0.00169 0.00483 2.09722 A15 2.08657 -0.00045 -0.00297 -0.00161 -0.00464 2.08193 A16 2.08028 -0.00003 -0.00186 0.00287 0.00099 2.08127 A17 2.10216 0.00053 0.00442 0.00223 0.00625 2.10841 A18 2.10040 -0.00048 -0.00267 -0.00391 -0.00698 2.09342 A19 1.90220 0.00122 -0.01961 0.04014 0.01943 1.92164 A20 1.80066 -0.00011 0.02315 0.00602 0.02337 1.82402 A21 1.98642 0.00044 -0.01547 0.00006 -0.01345 1.97297 A22 1.94897 -0.00051 0.04130 -0.02825 0.01377 1.96274 A23 1.80072 0.00048 -0.01638 0.01412 -0.00346 1.79726 A24 2.02646 -0.00137 -0.01071 -0.02911 -0.03757 1.98889 A25 1.90220 0.00122 -0.01962 0.04015 0.01942 1.92162 A26 1.80069 -0.00012 0.02318 0.00595 0.02333 1.82402 A27 1.98643 0.00043 -0.01546 0.00005 -0.01344 1.97298 A28 1.94899 -0.00051 0.04132 -0.02826 0.01377 1.96276 A29 1.80073 0.00048 -0.01640 0.01412 -0.00349 1.79724 A30 2.02641 -0.00136 -0.01073 -0.02904 -0.03752 1.98889 A31 1.66708 -0.00048 0.02114 0.00718 0.02014 1.68722 A32 1.91551 0.00010 0.00156 -0.00909 -0.00547 1.91004 A33 1.93151 -0.00041 -0.00344 -0.00233 -0.00391 1.92760 A34 1.91543 0.00011 0.00154 -0.00897 -0.00538 1.91006 A35 1.93149 -0.00041 -0.00343 -0.00227 -0.00384 1.92766 A36 2.06225 0.00082 -0.01038 0.01366 0.00180 2.06405 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.10103 -0.00015 -0.06588 0.01745 -0.04880 3.13336 D3 3.10103 0.00015 0.06587 -0.01746 0.04879 -3.13337 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.02556 0.00049 0.00103 0.02463 0.02548 -0.00008 D6 -3.13885 -0.00032 0.00665 -0.02316 -0.01682 3.12752 D7 -3.12126 0.00030 -0.07384 0.04380 -0.02961 3.13231 D8 0.04863 -0.00052 -0.06822 -0.00398 -0.07191 -0.02328 D9 1.70620 0.00007 0.11032 0.02880 0.13819 1.84439 D10 -0.36701 0.00016 0.05939 0.03989 0.09975 -0.26727 D11 -2.57791 0.00169 0.06527 0.07209 0.13840 -2.43951 D12 -1.47870 0.00024 0.18080 0.01043 0.19023 -1.28847 D13 2.73127 0.00033 0.12987 0.02151 0.15178 2.88306 D14 0.52038 0.00186 0.13574 0.05371 0.19044 0.71082 D15 0.02557 -0.00049 -0.00102 -0.02463 -0.02548 0.00009 D16 3.13886 0.00032 -0.00664 0.02315 0.01682 -3.12751 D17 3.12126 -0.00030 0.07384 -0.04379 0.02962 -3.13231 D18 -0.04863 0.00052 0.06823 0.00398 0.07192 0.02328 D19 -1.70622 -0.00007 -0.11033 -0.02880 -0.13819 -1.84441 D20 0.36702 -0.00016 -0.05937 -0.03993 -0.09976 0.26726 D21 2.57787 -0.00169 -0.06524 -0.07208 -0.13836 2.43951 D22 1.47870 -0.00024 -0.18080 -0.01043 -0.19024 1.28846 D23 -2.73125 -0.00033 -0.12984 -0.02156 -0.15181 -2.88306 D24 -0.52040 -0.00186 -0.13571 -0.05371 -0.19041 -0.71081 D25 -0.02565 0.00049 0.00107 0.02468 0.02556 -0.00008 D26 3.13042 0.00033 -0.00227 0.01836 0.01601 -3.13675 D27 -3.13897 -0.00034 0.00661 -0.02315 -0.01658 3.12763 D28 0.01710 -0.00050 0.00327 -0.02947 -0.02613 -0.00903 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.12707 -0.00015 -0.00328 -0.00630 -0.00956 -3.13663 D31 3.12706 0.00015 0.00327 0.00631 0.00956 3.13662 D32 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D33 0.02565 -0.00049 -0.00106 -0.02468 -0.02557 0.00008 D34 3.13897 0.00034 -0.00661 0.02316 0.01658 -3.12763 D35 -3.13042 -0.00033 0.00228 -0.01837 -0.01601 3.13675 D36 -0.01710 0.00050 -0.00327 0.02947 0.02614 0.00904 D37 0.51054 -0.00051 -0.08152 -0.05886 -0.14029 0.37024 D38 2.48775 -0.00057 -0.07068 -0.06793 -0.13892 2.34883 D39 -1.48863 0.00028 -0.08643 -0.05899 -0.14421 -1.63284 D40 -1.52987 -0.00163 -0.08733 -0.09619 -0.18403 -1.71391 D41 0.44734 -0.00169 -0.07648 -0.10526 -0.18266 0.26468 D42 2.75415 -0.00085 -0.09224 -0.09632 -0.18795 2.56619 D43 2.69572 -0.00090 -0.09010 -0.07259 -0.16343 2.53229 D44 -1.61025 -0.00096 -0.07926 -0.08166 -0.16206 -1.77231 D45 0.69655 -0.00011 -0.09501 -0.07272 -0.16735 0.52920 D46 -0.51053 0.00050 0.08152 0.05886 0.14029 -0.37025 D47 -2.48781 0.00057 0.07065 0.06803 0.13899 -2.34882 D48 1.48865 -0.00028 0.08641 0.05895 0.14415 1.63280 D49 1.52989 0.00163 0.08733 0.09616 0.18400 1.71389 D50 -0.44739 0.00170 0.07646 0.10533 0.18271 -0.26468 D51 -2.75411 0.00084 0.09222 0.09624 0.18786 -2.56625 D52 -2.69571 0.00090 0.09007 0.07260 0.16341 -2.53230 D53 1.61019 0.00097 0.07920 0.08177 0.16212 1.77231 D54 -0.69653 0.00011 0.09496 0.07268 0.16727 -0.52926 Item Value Threshold Converged? Maximum Force 0.004353 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.471590 0.001800 NO RMS Displacement 0.107268 0.001200 NO Predicted change in Energy=-2.540419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669904 -0.712657 -0.263703 2 6 0 0.670118 0.712849 -0.263150 3 6 0 1.852714 1.411397 -0.055054 4 6 0 3.046753 0.695496 0.154429 5 6 0 3.046549 -0.696315 0.153884 6 6 0 1.852301 -1.411704 -0.056157 7 6 0 -0.667587 -1.328725 -0.510350 8 6 0 -0.667201 1.329474 -0.509325 9 1 0 1.861908 2.499889 -0.039671 10 1 0 3.973943 1.242797 0.322255 11 1 0 3.973580 -1.244018 0.321276 12 1 0 1.861183 -2.500211 -0.041626 13 1 0 -0.713381 -1.744210 -1.544083 14 1 0 -0.712856 1.745780 -1.542734 15 16 0 -1.823487 0.000415 -0.260310 16 8 0 -2.797293 0.000949 -1.333539 17 8 0 -2.306316 -0.000096 1.101693 18 1 0 -0.858250 2.214546 0.123243 19 1 0 -0.858862 -2.214226 0.121538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425506 0.000000 3 C 2.440118 1.389174 0.000000 4 C 2.794126 2.413103 1.407881 0.000000 5 C 2.413108 2.794116 2.431326 1.391810 0.000000 6 C 1.389175 2.440108 2.823102 2.431328 1.407881 7 C 1.493070 2.453281 3.750664 4.282024 3.825697 8 C 2.453258 1.493067 2.561844 3.825696 4.282009 9 H 3.433877 2.159587 1.088639 2.167341 3.414169 10 H 3.883789 3.396881 2.161111 1.089671 2.156052 11 H 3.396883 3.883779 3.419199 2.156052 1.089672 12 H 2.159586 3.433869 3.911640 3.414170 2.167339 13 H 2.148710 3.097095 4.331270 4.793299 4.256554 14 H 3.097072 2.148698 2.984485 4.256539 4.793273 15 S 2.593354 2.593384 3.943026 4.937043 4.937028 16 O 3.698005 3.698037 5.024585 6.070364 6.070346 17 O 3.351110 3.351157 4.541796 5.480558 5.480532 18 H 3.324679 2.177223 2.833048 4.190171 4.870472 19 H 2.177211 3.324686 4.530891 4.870462 4.190148 6 7 8 9 10 6 C 0.000000 7 C 2.561838 0.000000 8 C 3.750641 2.658199 0.000000 9 H 3.911639 4.612826 2.826099 0.000000 10 H 3.419201 5.371197 4.715851 2.484343 0.000000 11 H 2.161110 4.715846 5.371182 4.313499 2.486815 12 H 1.088639 2.826085 4.612802 5.000100 4.313498 13 H 2.984495 1.115047 3.243515 5.187267 5.863141 14 H 4.331241 3.243524 1.115047 3.075270 5.069246 15 S 3.942991 1.779111 1.779159 4.458496 5.957608 16 O 5.024542 2.642219 2.642272 5.443064 7.080499 17 O 4.541735 2.655065 2.655153 4.992668 6.449338 18 H 4.530889 3.604519 1.104533 2.739930 4.932949 19 H 2.833024 1.104528 3.604515 5.445315 5.945359 11 12 13 14 15 11 H 0.000000 12 H 2.484338 0.000000 13 H 5.069256 3.075271 0.000000 14 H 5.863114 5.187238 3.489990 0.000000 15 S 5.957587 4.458446 2.433953 2.434012 0.000000 16 O 7.080471 5.442999 2.726279 2.726367 1.449179 17 O 6.449301 4.992574 3.546760 3.546857 1.445052 18 H 5.945372 5.445312 4.297989 1.736767 2.445644 19 H 4.932919 2.739900 1.736771 4.297996 2.445597 16 17 18 19 16 O 0.000000 17 O 2.484233 0.000000 18 H 3.283613 2.821152 0.000000 19 H 3.283560 2.821028 4.428772 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 0.691525 -0.712739 -0.134129 2 6 0 0.691556 0.712766 -0.134116 3 6 0 1.887099 1.411545 -0.023706 4 6 0 3.094387 0.695878 0.087668 5 6 0 3.094361 -0.695933 0.087649 6 6 0 1.887048 -1.411556 -0.023741 7 6 0 -0.661561 -1.329073 -0.270322 8 6 0 -0.661516 1.329125 -0.270303 9 1 0 1.897347 2.500044 -0.009524 10 1 0 4.032109 1.243362 0.178890 11 1 0 4.032064 -1.243453 0.178852 12 1 0 1.897262 -2.500056 -0.009587 13 1 0 -0.791691 -1.744954 -1.296694 14 1 0 -0.791615 1.745036 -1.296666 15 16 0 -1.793347 0.000011 0.072945 16 8 0 -2.851677 0.000015 -0.917034 17 8 0 -2.163150 -0.000049 1.469877 18 1 0 -0.800324 2.214411 0.375449 19 1 0 -0.800367 -2.214361 0.375417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5263706 0.6816333 0.6067589 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2759444628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\CHELETROPIC IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000012 0.008690 0.000008 Ang= -1.00 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) = -0.993298831926E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9971 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 -0.000900743 0.001907745 -0.001054923 2 6 -0.000908809 -0.001908701 -0.001055392 3 6 0.001518330 -0.000756874 0.001301029 4 6 -0.001649209 0.001902914 -0.000286763 5 6 -0.001649305 -0.001902310 -0.000288362 6 6 0.001519022 0.000754157 0.001301911 7 6 0.002337588 -0.002298494 -0.001556092 8 6 0.002324306 0.002294373 -0.001548690 9 1 -0.000116566 -0.000292947 -0.000506124 10 1 -0.000119995 -0.000095085 -0.000129320 11 1 -0.000120093 0.000095282 -0.000129118 12 1 -0.000116433 0.000293279 -0.000505805 13 1 -0.001297417 0.000828231 0.001435764 14 1 -0.001300480 -0.000831779 0.001436343 15 16 -0.002103464 0.000009174 -0.002561142 16 8 0.002038677 0.000002618 0.000276105 17 8 0.000803469 0.000004789 -0.000485502 18 1 -0.000129166 -0.000350795 0.002177030 19 1 -0.000129712 0.000344423 0.002179050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561142 RMS 0.001290292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002084074 RMS 0.000658176 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -3.05D-03 DEPred=-2.54D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.97D-01 DXNew= 4.0363D+00 2.6898D+00 Trust test= 1.20D+00 RLast= 8.97D-01 DXMaxT set to 2.69D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.01279 0.01313 0.01690 0.02010 Eigenvalues --- 0.02014 0.02097 0.02124 0.02177 0.02291 Eigenvalues --- 0.02996 0.04619 0.05628 0.05685 0.05958 Eigenvalues --- 0.07961 0.08208 0.08542 0.08779 0.09097 Eigenvalues --- 0.10588 0.12869 0.13136 0.15990 0.15998 Eigenvalues --- 0.16000 0.16033 0.19989 0.22000 0.22600 Eigenvalues --- 0.23668 0.23675 0.24626 0.34338 0.34441 Eigenvalues --- 0.34817 0.34909 0.34910 0.34969 0.34995 Eigenvalues --- 0.34998 0.35037 0.39241 0.40762 0.41362 Eigenvalues --- 0.42879 0.44915 0.46609 0.48266 0.97616 Eigenvalues --- 0.99989 RFO step: Lambda=-1.68342181D-03 EMin= 2.06194269D-03 Quartic linear search produced a step of 0.93113. Iteration 1 RMS(Cart)= 0.12803518 RMS(Int)= 0.01431334 Iteration 2 RMS(Cart)= 0.01442455 RMS(Int)= 0.00246696 Iteration 3 RMS(Cart)= 0.00018066 RMS(Int)= 0.00246083 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00246083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69382 -0.00098 0.00095 -0.00721 -0.00571 2.68811 R2 2.62516 -0.00027 0.00408 -0.00557 -0.00198 2.62317 R3 2.82149 -0.00086 -0.00188 -0.00480 -0.00603 2.81546 R4 2.62516 -0.00027 0.00408 -0.00558 -0.00199 2.62317 R5 2.82149 -0.00086 -0.00189 -0.00477 -0.00602 2.81547 R6 2.66051 -0.00208 0.00556 -0.00838 -0.00233 2.65818 R7 2.05723 -0.00030 -0.00033 -0.00129 -0.00162 2.05561 R8 2.63014 0.00078 -0.00269 0.00103 -0.00069 2.62945 R9 2.05918 -0.00017 -0.00004 -0.00069 -0.00074 2.05844 R10 2.66051 -0.00208 0.00556 -0.00839 -0.00233 2.65817 R11 2.05918 -0.00017 -0.00004 -0.00069 -0.00074 2.05844 R12 2.05723 -0.00030 -0.00033 -0.00129 -0.00162 2.05561 R13 2.10713 -0.00159 -0.00274 -0.00490 -0.00764 2.09949 R14 3.36203 -0.00030 0.00789 -0.02079 -0.01405 3.34798 R15 2.08725 0.00099 0.00837 0.00195 0.01032 2.09757 R16 2.10713 -0.00159 -0.00273 -0.00492 -0.00765 2.09948 R17 3.36212 -0.00032 0.00810 -0.02130 -0.01435 3.34777 R18 2.08727 0.00099 0.00838 0.00192 0.01029 2.09756 R19 2.73855 -0.00157 0.00685 -0.00437 0.00248 2.74103 R20 2.73075 -0.00073 0.00963 -0.00436 0.00527 2.73602 A1 2.09789 -0.00003 -0.00056 -0.00001 0.00012 2.09801 A2 1.99634 0.00067 0.01061 0.00659 0.01089 2.00723 A3 2.18892 -0.00064 -0.00932 -0.00624 -0.01103 2.17789 A4 2.09791 -0.00003 -0.00055 -0.00005 0.00009 2.09799 A5 1.99631 0.00068 0.01057 0.00666 0.01093 2.00725 A6 2.18893 -0.00064 -0.00930 -0.00627 -0.01104 2.17789 A7 2.08126 0.00004 0.00092 0.00122 0.00079 2.08205 A8 2.10841 -0.00022 0.00582 -0.00452 0.00160 2.11001 A9 2.09343 0.00018 -0.00650 0.00388 -0.00231 2.09111 A10 2.10402 -0.00001 -0.00010 -0.00118 -0.00091 2.10311 A11 2.08193 0.00002 -0.00432 0.00196 -0.00258 2.07935 A12 2.09722 -0.00001 0.00449 -0.00079 0.00350 2.10072 A13 2.10402 -0.00001 -0.00010 -0.00119 -0.00092 2.10311 A14 2.09722 -0.00001 0.00449 -0.00079 0.00350 2.10072 A15 2.08193 0.00002 -0.00432 0.00196 -0.00257 2.07936 A16 2.08127 0.00004 0.00092 0.00120 0.00078 2.08204 A17 2.10841 -0.00022 0.00582 -0.00451 0.00160 2.11001 A18 2.09342 0.00018 -0.00650 0.00389 -0.00231 2.09111 A19 1.92164 0.00097 0.01809 0.00143 0.02196 1.94359 A20 1.82402 -0.00098 0.02176 0.00193 0.01331 1.83733 A21 1.97297 0.00035 -0.01252 -0.00561 -0.01461 1.95836 A22 1.96274 -0.00074 0.01282 -0.01313 0.00112 1.96386 A23 1.79726 0.00054 -0.00323 0.01022 0.00569 1.80294 A24 1.98889 -0.00006 -0.03498 0.00445 -0.02735 1.96154 A25 1.92162 0.00097 0.01808 0.00146 0.02197 1.94360 A26 1.82402 -0.00098 0.02173 0.00201 0.01335 1.83737 A27 1.97298 0.00035 -0.01252 -0.00562 -0.01461 1.95837 A28 1.96276 -0.00074 0.01282 -0.01319 0.00107 1.96383 A29 1.79724 0.00054 -0.00325 0.01024 0.00568 1.80293 A30 1.98889 -0.00006 -0.03493 0.00438 -0.02736 1.96153 A31 1.68722 0.00100 0.01875 0.02431 0.03007 1.71729 A32 1.91004 -0.00003 -0.00509 -0.00269 -0.00447 1.90557 A33 1.92760 -0.00092 -0.00364 -0.00923 -0.00950 1.91811 A34 1.91006 -0.00004 -0.00501 -0.00282 -0.00452 1.90554 A35 1.92766 -0.00093 -0.00357 -0.00937 -0.00958 1.91808 A36 2.06405 0.00092 0.00168 0.00358 0.00289 2.06694 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 3.13336 0.00031 -0.04544 0.04326 -0.00229 3.13106 D3 -3.13337 -0.00031 0.04543 -0.04325 0.00229 -3.13108 D4 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D5 -0.00008 -0.00018 0.02373 -0.03188 -0.00829 -0.00837 D6 3.12752 0.00014 -0.01566 0.01595 0.00000 3.12752 D7 3.13231 0.00017 -0.02757 0.01654 -0.01069 3.12162 D8 -0.02328 0.00049 -0.06696 0.06437 -0.00239 -0.02567 D9 1.84439 -0.00033 0.12867 0.04374 0.17199 2.01638 D10 -0.26727 0.00061 0.09288 0.05744 0.15059 -0.11668 D11 -2.43951 0.00116 0.12887 0.05397 0.18409 -2.25542 D12 -1.28847 -0.00066 0.17713 -0.00219 0.17432 -1.11415 D13 2.88306 0.00028 0.14133 0.01151 0.15291 3.03597 D14 0.71082 0.00083 0.17732 0.00804 0.18641 0.89723 D15 0.00009 0.00018 -0.02373 0.03186 0.00827 0.00836 D16 -3.12751 -0.00014 0.01566 -0.01596 -0.00002 -3.12753 D17 -3.13231 -0.00017 0.02758 -0.01654 0.01070 -3.12160 D18 0.02328 -0.00049 0.06696 -0.06436 0.00241 0.02569 D19 -1.84441 0.00034 -0.12867 -0.04367 -0.17192 -2.01633 D20 0.26726 -0.00061 -0.09289 -0.05738 -0.15054 0.11672 D21 2.43951 -0.00116 -0.12884 -0.05393 -0.18403 2.25548 D22 1.28846 0.00066 -0.17713 0.00223 -0.17429 1.11417 D23 -2.88306 -0.00028 -0.14135 -0.01148 -0.15291 -3.03596 D24 -0.71081 -0.00083 -0.17730 -0.00804 -0.18639 -0.89720 D25 -0.00008 -0.00018 0.02380 -0.03199 -0.00831 -0.00839 D26 -3.13675 -0.00023 0.01491 -0.02807 -0.01323 3.13320 D27 3.12763 0.00013 -0.01544 0.01535 -0.00007 3.12756 D28 -0.00903 0.00009 -0.02433 0.01926 -0.00499 -0.01403 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13663 -0.00005 -0.00890 0.00394 -0.00496 -3.14159 D31 3.13662 0.00005 0.00890 -0.00393 0.00497 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00008 0.00018 -0.02380 0.03199 0.00831 0.00839 D34 -3.12763 -0.00013 0.01544 -0.01536 0.00007 -3.12756 D35 3.13675 0.00023 -0.01491 0.02808 0.01323 -3.13320 D36 0.00904 -0.00009 0.02434 -0.01927 0.00500 0.01403 D37 0.37024 -0.00076 -0.13063 -0.07724 -0.20806 0.16219 D38 2.34883 -0.00038 -0.12935 -0.07051 -0.20113 2.14770 D39 -1.63284 0.00008 -0.13428 -0.07537 -0.20843 -1.84127 D40 -1.71391 -0.00093 -0.17136 -0.07320 -0.24382 -1.95773 D41 0.26468 -0.00054 -0.17008 -0.06647 -0.23689 0.02779 D42 2.56619 -0.00009 -0.17501 -0.07133 -0.24419 2.32200 D43 2.53229 -0.00106 -0.15217 -0.08019 -0.23341 2.29888 D44 -1.77231 -0.00068 -0.15090 -0.07346 -0.22648 -1.99879 D45 0.52920 -0.00022 -0.15582 -0.07832 -0.23378 0.29542 D46 -0.37025 0.00076 0.13063 0.07724 0.20805 -0.16220 D47 -2.34882 0.00037 0.12942 0.07040 0.20108 -2.14774 D48 1.63280 -0.00007 0.13422 0.07548 0.20849 1.84128 D49 1.71389 0.00093 0.17133 0.07325 0.24384 1.95773 D50 -0.26468 0.00054 0.17012 0.06641 0.23687 -0.02781 D51 -2.56625 0.00009 0.17492 0.07149 0.24427 -2.32198 D52 -2.53230 0.00106 0.15216 0.08018 0.23338 -2.29892 D53 1.77231 0.00067 0.15095 0.07334 0.22641 1.99872 D54 -0.52926 0.00023 0.15575 0.07842 0.23381 -0.29544 Item Value Threshold Converged? Maximum Force 0.002084 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.542453 0.001800 NO RMS Displacement 0.134732 0.001200 NO Predicted change in Energy=-1.528877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668192 -0.711191 -0.226241 2 6 0 0.668369 0.711295 -0.225672 3 6 0 1.857342 1.409466 -0.065092 4 6 0 3.059726 0.695338 0.086404 5 6 0 3.059549 -0.696108 0.085852 6 6 0 1.856981 -1.409804 -0.066211 7 6 0 -0.668027 -1.340735 -0.420978 8 6 0 -0.667685 1.341354 -0.419932 9 1 0 1.868724 2.497080 -0.049895 10 1 0 3.992279 1.245768 0.204325 11 1 0 3.991961 -1.246872 0.203335 12 1 0 1.868079 -2.497434 -0.051875 13 1 0 -0.709971 -1.915538 -1.370803 14 1 0 -0.709479 1.916884 -1.369317 15 16 0 -1.825084 0.000518 -0.387817 16 8 0 -2.589409 0.001147 -1.620592 17 8 0 -2.544052 0.000164 0.868897 18 1 0 -0.886613 2.107403 0.352919 19 1 0 -0.887158 -2.107305 0.351307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422486 0.000000 3 C 2.436643 1.388123 0.000000 4 C 2.792043 2.411687 1.406647 0.000000 5 C 2.411683 2.792055 2.429306 1.391446 0.000000 6 C 1.388124 2.436655 2.819269 2.429301 1.406646 7 C 1.489876 2.456609 3.750700 4.277753 3.816706 8 C 2.456628 1.489883 2.550747 3.816714 4.277773 9 H 3.430069 2.158884 1.087780 2.164102 3.410710 10 H 3.881318 3.393956 2.158087 1.089282 2.157523 11 H 3.393954 3.881331 3.418301 2.157525 1.089282 12 H 2.158888 3.430080 3.906936 3.410708 2.164102 13 H 2.158659 3.179842 4.399048 4.811521 4.221153 14 H 3.179839 2.158665 2.923533 4.221161 4.811529 15 S 2.597896 2.597846 3.955951 4.956715 4.956742 16 O 3.614361 3.614309 4.916964 5.942093 5.942124 17 O 3.467545 3.467483 4.714948 5.700692 5.700728 18 H 3.270675 2.168376 2.862016 4.199827 4.848009 19 H 2.168366 3.270638 4.480329 4.847976 4.199814 6 7 8 9 10 6 C 0.000000 7 C 2.550745 0.000000 8 C 3.750723 2.682089 0.000000 9 H 3.906935 4.615369 2.811761 0.000000 10 H 3.418296 5.366513 4.702563 2.477881 0.000000 11 H 2.158087 4.702559 5.366533 4.311547 2.492641 12 H 1.087781 2.811766 4.615393 4.994514 4.311545 13 H 2.923521 1.111002 3.393123 5.278794 5.880990 14 H 4.399051 3.393103 1.110997 2.953748 5.003326 15 S 3.956014 1.771677 1.771566 4.471155 5.978545 16 O 4.917039 2.632761 2.632634 5.345252 6.942480 17 O 4.715033 2.642207 2.642087 5.152801 6.687063 18 H 4.480370 3.540671 1.109981 2.811759 4.956620 19 H 2.862015 1.109988 3.540653 5.381098 5.922298 11 12 13 14 15 11 H 0.000000 12 H 2.477884 0.000000 13 H 5.003318 2.953730 0.000000 14 H 5.880997 5.278794 3.832422 0.000000 15 S 5.978583 4.471250 2.425079 2.424949 0.000000 16 O 6.942528 5.345370 2.695990 2.695798 1.450492 17 O 6.687117 5.152933 3.471314 3.471178 1.447841 18 H 5.922332 5.381143 4.380236 1.741772 2.422474 19 H 4.956616 2.811777 1.741791 4.380207 2.422587 16 17 18 19 16 O 0.000000 17 O 2.489902 0.000000 18 H 3.351205 2.730164 0.000000 19 H 3.351360 2.730316 4.214708 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 0.697851 -0.711260 -0.049540 2 6 0 0.697804 0.711225 -0.049537 3 6 0 1.896580 1.409647 -0.004492 4 6 0 3.108105 0.695770 0.030762 5 6 0 3.108147 -0.695677 0.030764 6 6 0 1.896664 -1.409622 -0.004488 7 6 0 -0.650789 -1.341093 -0.114427 8 6 0 -0.650872 1.340996 -0.114449 9 1 0 1.909160 2.497270 0.009119 10 1 0 4.047572 1.246394 0.058101 11 1 0 4.047647 -1.246247 0.058105 12 1 0 1.909303 -2.497244 0.009131 13 1 0 -0.783912 -1.916283 -1.055575 14 1 0 -0.784026 1.916139 -1.055616 15 16 0 -1.799534 -0.000009 0.029511 16 8 0 -2.679045 0.000005 -1.123914 17 8 0 -2.394115 0.000028 1.349631 18 1 0 -0.794491 2.107321 0.675600 19 1 0 -0.794366 -2.107388 0.675669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5320200 0.6779741 0.6022475 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1645933479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\CHELETROPIC IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.000012 0.010285 -0.000009 Ang= 1.18 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) = -0.101131735930 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9971 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 -0.001315926 0.000871302 -0.001183270 2 6 -0.001309572 -0.000869145 -0.001186130 3 6 0.003070983 0.000098219 0.000884955 4 6 -0.000832264 0.002109904 -0.000054686 5 6 -0.000832164 -0.002108696 -0.000056678 6 6 0.003069091 -0.000098492 0.000884494 7 6 0.000576601 -0.003885339 0.001606579 8 6 0.000606953 0.003905546 0.001608939 9 1 -0.000365709 0.000314613 -0.000465709 10 1 0.000276358 -0.000292114 0.000137321 11 1 0.000276385 0.000292170 0.000137642 12 1 -0.000366229 -0.000313424 -0.000466210 13 1 -0.000069723 0.000371904 -0.000318492 14 1 -0.000065226 -0.000364800 -0.000324753 15 16 -0.006758263 -0.000027735 -0.003218364 16 8 0.001489393 -0.000005669 0.001848166 17 8 0.001307113 -0.000004462 -0.001023522 18 1 0.000622361 -0.000196364 0.000597557 19 1 0.000619839 0.000202583 0.000592163 ------------------------------------------------------------------- Cartesian Forces: Max 0.006758263 RMS 0.001580820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003214813 RMS 0.000700899 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.80D-03 DEPred=-1.53D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 4.5236D+00 3.3964D+00 Trust test= 1.18D+00 RLast= 1.13D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.01264 0.01284 0.01692 0.02010 Eigenvalues --- 0.02012 0.02096 0.02124 0.02183 0.02300 Eigenvalues --- 0.03011 0.04575 0.05659 0.05742 0.05985 Eigenvalues --- 0.07809 0.08153 0.08782 0.08898 0.09004 Eigenvalues --- 0.10469 0.13101 0.13339 0.16000 0.16000 Eigenvalues --- 0.16006 0.16055 0.20340 0.22000 0.22602 Eigenvalues --- 0.23842 0.24021 0.24650 0.34338 0.34473 Eigenvalues --- 0.34807 0.34909 0.34913 0.34995 0.35021 Eigenvalues --- 0.35037 0.35223 0.39276 0.40756 0.41685 Eigenvalues --- 0.42979 0.45987 0.46606 0.48868 0.97627 Eigenvalues --- 0.99955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.23064754D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.37158 -0.37158 Iteration 1 RMS(Cart)= 0.06143214 RMS(Int)= 0.00217758 Iteration 2 RMS(Cart)= 0.00242693 RMS(Int)= 0.00107039 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00107039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68811 0.00073 -0.00212 -0.00071 -0.00269 2.68542 R2 2.62317 0.00230 -0.00074 0.00794 0.00697 2.63014 R3 2.81546 0.00100 -0.00224 -0.00008 -0.00206 2.81339 R4 2.62317 0.00230 -0.00074 0.00795 0.00697 2.63015 R5 2.81547 0.00099 -0.00224 -0.00012 -0.00209 2.81338 R6 2.65818 -0.00067 -0.00087 -0.00117 -0.00180 2.65638 R7 2.05561 0.00030 -0.00060 0.00131 0.00071 2.05631 R8 2.62945 0.00142 -0.00026 0.00364 0.00385 2.63330 R9 2.05844 0.00010 -0.00027 0.00052 0.00025 2.05869 R10 2.65817 -0.00067 -0.00087 -0.00117 -0.00180 2.65638 R11 2.05844 0.00010 -0.00027 0.00052 0.00025 2.05869 R12 2.05561 0.00030 -0.00060 0.00131 0.00071 2.05631 R13 2.09949 0.00008 -0.00284 -0.00058 -0.00342 2.09607 R14 3.34798 0.00316 -0.00522 0.01893 0.01325 3.36123 R15 2.09757 0.00015 0.00383 -0.00065 0.00318 2.10075 R16 2.09948 0.00009 -0.00284 -0.00056 -0.00340 2.09608 R17 3.34777 0.00321 -0.00533 0.01943 0.01363 3.36141 R18 2.09756 0.00016 0.00383 -0.00063 0.00320 2.10076 R19 2.74103 -0.00236 0.00092 -0.00320 -0.00228 2.73875 R20 2.73602 -0.00154 0.00196 -0.00174 0.00022 2.73624 A1 2.09801 -0.00039 0.00004 -0.00165 -0.00125 2.09675 A2 2.00723 0.00053 0.00405 0.00477 0.00617 2.01340 A3 2.17789 -0.00014 -0.00410 -0.00301 -0.00486 2.17303 A4 2.09799 -0.00038 0.00003 -0.00162 -0.00123 2.09677 A5 2.00725 0.00052 0.00406 0.00471 0.00613 2.01338 A6 2.17789 -0.00014 -0.00410 -0.00299 -0.00485 2.17304 A7 2.08205 0.00026 0.00029 0.00225 0.00199 2.08404 A8 2.11001 -0.00057 0.00059 -0.00454 -0.00368 2.10633 A9 2.09111 0.00031 -0.00086 0.00228 0.00168 2.09280 A10 2.10311 0.00012 -0.00034 -0.00057 -0.00073 2.10238 A11 2.07935 0.00035 -0.00096 0.00383 0.00278 2.08214 A12 2.10072 -0.00047 0.00130 -0.00326 -0.00205 2.09867 A13 2.10311 0.00012 -0.00034 -0.00056 -0.00073 2.10238 A14 2.10072 -0.00047 0.00130 -0.00327 -0.00206 2.09867 A15 2.07936 0.00035 -0.00096 0.00382 0.00278 2.08214 A16 2.08204 0.00026 0.00029 0.00226 0.00200 2.08405 A17 2.11001 -0.00057 0.00060 -0.00455 -0.00369 2.10633 A18 2.09111 0.00031 -0.00086 0.00227 0.00168 2.09280 A19 1.94359 0.00001 0.00816 -0.00010 0.00944 1.95303 A20 1.83733 -0.00031 0.00495 -0.00004 0.00050 1.83784 A21 1.95836 -0.00018 -0.00543 -0.00414 -0.00821 1.95015 A22 1.96386 -0.00029 0.00042 -0.00786 -0.00643 1.95743 A23 1.80294 0.00026 0.00211 0.00868 0.01017 1.81311 A24 1.96154 0.00052 -0.01016 0.00317 -0.00573 1.95581 A25 1.94360 0.00001 0.00817 -0.00012 0.00942 1.95302 A26 1.83737 -0.00032 0.00496 -0.00012 0.00043 1.83781 A27 1.95837 -0.00018 -0.00543 -0.00416 -0.00823 1.95015 A28 1.96383 -0.00029 0.00040 -0.00780 -0.00639 1.95744 A29 1.80293 0.00026 0.00211 0.00869 0.01018 1.81311 A30 1.96153 0.00053 -0.01017 0.00323 -0.00568 1.95585 A31 1.71729 -0.00026 0.01117 -0.00258 0.00298 1.72027 A32 1.90557 0.00039 -0.00166 0.00203 0.00175 1.90732 A33 1.91811 -0.00046 -0.00353 -0.00447 -0.00652 1.91159 A34 1.90554 0.00039 -0.00168 0.00212 0.00182 1.90736 A35 1.91808 -0.00046 -0.00356 -0.00438 -0.00646 1.91162 A36 2.06694 0.00031 0.00107 0.00576 0.00589 2.07283 D1 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D2 3.13106 0.00019 -0.00085 0.01083 0.01008 3.14114 D3 -3.13108 -0.00019 0.00085 -0.01083 -0.01008 -3.14115 D4 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 D5 -0.00837 0.00008 -0.00308 0.00838 0.00529 -0.00308 D6 3.12752 0.00014 0.00000 0.00514 0.00514 3.13266 D7 3.12162 0.00029 -0.00397 0.02037 0.01641 3.13803 D8 -0.02567 0.00035 -0.00089 0.01713 0.01625 -0.00942 D9 2.01638 -0.00010 0.06391 0.01155 0.07513 2.09151 D10 -0.11668 0.00045 0.05595 0.02118 0.07724 -0.03944 D11 -2.25542 0.00013 0.06840 0.01973 0.08866 -2.16676 D12 -1.11415 -0.00029 0.06477 0.00015 0.06453 -1.04962 D13 3.03597 0.00026 0.05682 0.00978 0.06665 3.10262 D14 0.89723 -0.00007 0.06927 0.00833 0.07807 0.97530 D15 0.00836 -0.00008 0.00307 -0.00836 -0.00528 0.00308 D16 -3.12753 -0.00014 -0.00001 -0.00511 -0.00512 -3.13265 D17 -3.12160 -0.00029 0.00398 -0.02038 -0.01641 -3.13802 D18 0.02569 -0.00035 0.00089 -0.01713 -0.01625 0.00944 D19 -2.01633 0.00009 -0.06388 -0.01160 -0.07515 -2.09148 D20 0.11672 -0.00046 -0.05594 -0.02122 -0.07726 0.03946 D21 2.25548 -0.00013 -0.06838 -0.01977 -0.08868 2.16681 D22 1.11417 0.00029 -0.06476 -0.00017 -0.06454 1.04964 D23 -3.03596 -0.00026 -0.05682 -0.00979 -0.06665 -3.10261 D24 -0.89720 0.00007 -0.06926 -0.00834 -0.07806 -0.97526 D25 -0.00839 0.00008 -0.00309 0.00839 0.00530 -0.00309 D26 3.13320 0.00007 -0.00492 0.00778 0.00286 3.13607 D27 3.12756 0.00013 -0.00003 0.00516 0.00513 3.13269 D28 -0.01403 0.00012 -0.00186 0.00454 0.00268 -0.01134 D29 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -3.14159 -0.00001 -0.00184 -0.00062 -0.00247 3.13913 D31 3.14159 0.00001 0.00185 0.00062 0.00246 -3.13914 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00839 -0.00008 0.00309 -0.00839 -0.00530 0.00309 D34 -3.12756 -0.00013 0.00003 -0.00516 -0.00513 -3.13269 D35 -3.13320 -0.00007 0.00492 -0.00778 -0.00286 -3.13606 D36 0.01403 -0.00012 0.00186 -0.00455 -0.00269 0.01134 D37 0.16219 -0.00070 -0.07731 -0.03019 -0.10753 0.05466 D38 2.14770 -0.00026 -0.07473 -0.02835 -0.10363 2.04407 D39 -1.84127 0.00009 -0.07745 -0.02264 -0.09959 -1.94086 D40 -1.95773 -0.00034 -0.09060 -0.02553 -0.11571 -2.07344 D41 0.02779 0.00010 -0.08802 -0.02370 -0.11181 -0.08402 D42 2.32200 0.00045 -0.09074 -0.01798 -0.10777 2.21423 D43 2.29888 -0.00083 -0.08673 -0.03345 -0.12057 2.17830 D44 -1.99879 -0.00039 -0.08415 -0.03162 -0.11667 -2.11546 D45 0.29542 -0.00004 -0.08687 -0.02590 -0.11263 0.18279 D46 -0.16220 0.00070 0.07731 0.03020 0.10753 -0.05466 D47 -2.14774 0.00027 0.07472 0.02843 0.10369 -2.04405 D48 1.84128 -0.00009 0.07747 0.02258 0.09955 1.94083 D49 1.95773 0.00034 0.09060 0.02550 0.11568 2.07341 D50 -0.02781 -0.00010 0.08801 0.02373 0.11184 0.08402 D51 -2.32198 -0.00045 0.09077 0.01788 0.10769 -2.21428 D52 -2.29892 0.00083 0.08672 0.03350 0.12061 -2.17831 D53 1.99872 0.00040 0.08413 0.03174 0.11677 2.11549 D54 -0.29544 0.00004 0.08688 0.02588 0.11262 -0.18282 Item Value Threshold Converged? Maximum Force 0.003215 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.223611 0.001800 NO RMS Displacement 0.061338 0.001200 NO Predicted change in Energy=-3.468440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665741 -0.710448 -0.219498 2 6 0 0.665955 0.710615 -0.218935 3 6 0 1.861460 1.409141 -0.077608 4 6 0 3.065160 0.696367 0.060353 5 6 0 3.064955 -0.697117 0.059797 6 6 0 1.861045 -1.409430 -0.078727 7 6 0 -0.670338 -1.347825 -0.377985 8 6 0 -0.669939 1.348488 -0.376933 9 1 0 1.870999 2.497209 -0.067644 10 1 0 4.000479 1.244921 0.165642 11 1 0 4.000114 -1.246028 0.164647 12 1 0 1.870266 -2.497507 -0.069629 13 1 0 -0.718924 -1.987314 -1.282969 14 1 0 -0.718332 1.988685 -1.281435 15 16 0 -1.828411 0.000470 -0.446515 16 8 0 -2.486393 0.001021 -1.737829 17 8 0 -2.643013 0.000080 0.750567 18 1 0 -0.893246 2.048316 0.457450 19 1 0 -0.893856 -2.048213 0.455867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421063 0.000000 3 C 2.437731 1.391814 0.000000 4 C 2.795470 2.415448 1.405693 0.000000 5 C 2.415452 2.795461 2.429733 1.393485 0.000000 6 C 1.391813 2.437722 2.818571 2.429736 1.405695 7 C 1.488784 2.459299 3.755142 4.280749 3.816738 8 C 2.459277 1.488777 2.549755 3.816732 4.280731 9 H 3.429981 2.160310 1.088155 2.164586 3.412549 10 H 3.884878 3.398888 2.159061 1.089412 2.158222 11 H 3.398890 3.884869 3.417960 2.158220 1.089412 12 H 2.160306 3.429972 3.906667 3.412551 2.164587 13 H 2.163020 3.213857 4.432514 4.829694 4.217270 14 H 3.213827 2.163011 2.905236 4.217261 4.829668 15 S 2.603409 2.603452 3.966812 4.968725 4.968703 16 O 3.570360 3.570414 4.862403 5.876794 5.876761 17 O 3.520474 3.520520 4.791827 5.791758 5.791731 18 H 3.240290 2.162879 2.878061 4.201717 4.833517 19 H 2.162887 3.240293 4.453050 4.833525 4.201728 6 7 8 9 10 6 C 0.000000 7 C 2.549755 0.000000 8 C 3.755118 2.696313 0.000000 9 H 3.906667 4.619415 2.805634 0.000000 10 H 3.417964 5.369767 4.702969 2.481397 0.000000 11 H 2.159062 4.702971 5.369749 4.312645 2.490949 12 H 1.088155 2.805624 4.619389 4.994717 4.312648 13 H 2.905235 1.109190 3.457004 5.319366 5.900727 14 H 4.432479 3.456996 1.109197 2.904569 4.991432 15 S 3.966758 1.778687 1.778779 4.479161 5.991608 16 O 4.862325 2.639435 2.639548 5.292196 6.873863 17 O 4.791762 2.642333 2.642440 5.223163 6.784377 18 H 4.453045 3.504485 1.111675 2.849259 4.967811 19 H 2.878075 1.111671 3.504465 5.345965 5.906224 11 12 13 14 15 11 H 0.000000 12 H 2.481398 0.000000 13 H 4.991434 2.904547 0.000000 14 H 5.900699 5.319326 3.975999 0.000000 15 S 5.991576 4.479079 2.425263 2.425359 0.000000 16 O 6.873814 5.292071 2.698948 2.699100 1.449286 17 O 6.784337 5.223060 3.433239 3.433363 1.447958 18 H 5.906217 5.345963 4.398381 1.748678 2.425976 19 H 4.967822 2.849278 1.748675 4.398360 2.425858 16 17 18 19 16 O 0.000000 17 O 2.493320 0.000000 18 H 3.398350 2.709774 0.000000 19 H 3.398211 2.709595 4.096529 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 0.698269 -0.710515 -0.019748 2 6 0 0.698310 0.710548 -0.019747 3 6 0 1.901897 1.409274 -0.002294 4 6 0 3.113517 0.696701 0.011502 5 6 0 3.113480 -0.696784 0.011497 6 6 0 1.901823 -1.409297 -0.002298 7 6 0 -0.646921 -1.348116 -0.039846 8 6 0 -0.646849 1.348197 -0.039861 9 1 0 1.912235 2.497347 0.006225 10 1 0 4.054616 1.245409 0.019904 11 1 0 4.054551 -1.245540 0.019893 12 1 0 1.912105 -2.497370 0.006215 13 1 0 -0.788151 -1.987966 -0.934804 14 1 0 -0.788045 1.988033 -0.934842 15 16 0 -1.806122 0.000011 0.010491 16 8 0 -2.593328 -0.000024 -1.206365 17 8 0 -2.493388 -0.000007 1.284952 18 1 0 -0.783338 2.048325 0.812789 19 1 0 -0.783448 -2.048204 0.812827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5267785 0.6757299 0.6000411 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 340.9164586451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\CHELETROPIC IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000003 0.004606 0.000011 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) = -0.101559454034 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9971 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 0.001050585 0.000235447 -0.000359997 2 6 0.001045455 -0.000237892 -0.000361374 3 6 0.001657834 -0.001019284 0.000631301 4 6 -0.001507044 0.001408945 -0.000418444 5 6 -0.001507864 -0.001408799 -0.000419271 6 6 0.001659469 0.001017170 0.000631919 7 6 -0.001850207 -0.000984225 0.001627802 8 6 -0.001874139 0.000968727 0.001624506 9 1 -0.000296312 0.000042078 -0.000345806 10 1 0.000054047 -0.000237785 0.000156425 11 1 0.000054040 0.000237443 0.000156615 12 1 -0.000295817 -0.000042115 -0.000345669 13 1 0.000441037 -0.000138833 -0.000425385 14 1 0.000437857 0.000133195 -0.000420692 15 16 -0.002156814 0.000024086 -0.001764954 16 8 0.001075641 0.000003953 0.002126636 17 8 0.001074297 0.000004731 -0.001294803 18 1 0.000467108 -0.000361863 -0.000401401 19 1 0.000470827 0.000355023 -0.000397409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156814 RMS 0.000960631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002383176 RMS 0.000425775 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -4.28D-04 DEPred=-3.47D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 5.0454D+00 1.6227D+00 Trust test= 1.23D+00 RLast= 5.41D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.01264 0.01285 0.01693 0.01998 Eigenvalues --- 0.02010 0.02097 0.02124 0.02170 0.02302 Eigenvalues --- 0.03027 0.04597 0.05688 0.05780 0.06027 Eigenvalues --- 0.08156 0.08169 0.08746 0.08921 0.09027 Eigenvalues --- 0.10381 0.13134 0.13350 0.15871 0.16000 Eigenvalues --- 0.16000 0.16009 0.20281 0.22000 0.22601 Eigenvalues --- 0.23861 0.24101 0.24663 0.34338 0.34493 Eigenvalues --- 0.34909 0.34912 0.34983 0.34995 0.35037 Eigenvalues --- 0.35061 0.35299 0.39404 0.40752 0.41332 Eigenvalues --- 0.43069 0.44421 0.46606 0.50655 0.97211 Eigenvalues --- 0.99652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.36505785D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19731 -0.12297 -0.07433 Iteration 1 RMS(Cart)= 0.02636841 RMS(Int)= 0.00054635 Iteration 2 RMS(Cart)= 0.00044619 RMS(Int)= 0.00042461 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00042461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68542 -0.00016 -0.00095 -0.00039 -0.00129 2.68413 R2 2.63014 -0.00020 0.00123 -0.00056 0.00058 2.63072 R3 2.81339 0.00096 -0.00086 0.00323 0.00248 2.81587 R4 2.63015 -0.00020 0.00123 -0.00056 0.00057 2.63072 R5 2.81338 0.00096 -0.00086 0.00326 0.00250 2.81588 R6 2.65638 -0.00164 -0.00053 -0.00346 -0.00389 2.65248 R7 2.05631 0.00004 0.00002 0.00017 0.00019 2.05651 R8 2.63330 0.00044 0.00071 0.00079 0.00169 2.63499 R9 2.05869 -0.00006 -0.00001 -0.00016 -0.00017 2.05852 R10 2.65638 -0.00164 -0.00053 -0.00346 -0.00390 2.65248 R11 2.05869 -0.00006 -0.00001 -0.00016 -0.00017 2.05852 R12 2.05631 0.00004 0.00002 0.00017 0.00019 2.05651 R13 2.09607 0.00041 -0.00124 0.00164 0.00040 2.09646 R14 3.36123 0.00037 0.00157 -0.00159 -0.00020 3.36103 R15 2.10075 -0.00062 0.00139 -0.00219 -0.00079 2.09996 R16 2.09608 0.00040 -0.00124 0.00162 0.00038 2.09645 R17 3.36141 0.00033 0.00162 -0.00197 -0.00053 3.36087 R18 2.10076 -0.00062 0.00140 -0.00221 -0.00081 2.09995 R19 2.73875 -0.00238 -0.00027 -0.00268 -0.00295 2.73581 R20 2.73624 -0.00167 0.00044 -0.00197 -0.00153 2.73471 A1 2.09675 -0.00008 -0.00024 -0.00008 -0.00017 2.09658 A2 2.01340 0.00003 0.00203 -0.00034 0.00064 2.01404 A3 2.17303 0.00005 -0.00178 0.00041 -0.00047 2.17256 A4 2.09677 -0.00008 -0.00024 -0.00010 -0.00020 2.09657 A5 2.01338 0.00003 0.00202 -0.00029 0.00068 2.01407 A6 2.17304 0.00005 -0.00178 0.00040 -0.00049 2.17255 A7 2.08404 -0.00003 0.00045 -0.00020 0.00004 2.08408 A8 2.10633 -0.00033 -0.00061 -0.00213 -0.00264 2.10369 A9 2.09280 0.00036 0.00016 0.00235 0.00262 2.09541 A10 2.10238 0.00011 -0.00021 0.00030 0.00016 2.10254 A11 2.08214 0.00019 0.00036 0.00153 0.00185 2.08399 A12 2.09867 -0.00030 -0.00014 -0.00183 -0.00201 2.09666 A13 2.10238 0.00011 -0.00021 0.00029 0.00015 2.10253 A14 2.09867 -0.00030 -0.00015 -0.00182 -0.00200 2.09666 A15 2.08214 0.00019 0.00036 0.00153 0.00185 2.08399 A16 2.08405 -0.00003 0.00045 -0.00021 0.00003 2.08407 A17 2.10633 -0.00033 -0.00061 -0.00213 -0.00263 2.10370 A18 2.09280 0.00036 0.00016 0.00235 0.00262 2.09541 A19 1.95303 -0.00034 0.00349 -0.00687 -0.00282 1.95021 A20 1.83784 -0.00008 0.00109 -0.00011 -0.00076 1.83708 A21 1.95015 -0.00008 -0.00271 -0.00073 -0.00290 1.94725 A22 1.95743 0.00014 -0.00119 0.00184 0.00109 1.95853 A23 1.81311 0.00003 0.00243 0.00110 0.00327 1.81638 A24 1.95581 0.00034 -0.00316 0.00471 0.00202 1.95783 A25 1.95302 -0.00034 0.00349 -0.00685 -0.00280 1.95022 A26 1.83781 -0.00008 0.00108 -0.00004 -0.00070 1.83710 A27 1.95015 -0.00008 -0.00271 -0.00071 -0.00288 1.94726 A28 1.95744 0.00013 -0.00118 0.00179 0.00105 1.95850 A29 1.81311 0.00004 0.00243 0.00111 0.00328 1.81638 A30 1.95585 0.00033 -0.00315 0.00464 0.00196 1.95781 A31 1.72027 0.00013 0.00282 0.00159 0.00218 1.72245 A32 1.90732 0.00008 0.00001 0.00090 0.00146 1.90879 A33 1.91159 -0.00017 -0.00199 -0.00179 -0.00319 1.90839 A34 1.90736 0.00007 0.00002 0.00083 0.00140 1.90876 A35 1.91162 -0.00018 -0.00199 -0.00185 -0.00325 1.90837 A36 2.07283 0.00008 0.00138 0.00051 0.00152 2.07434 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14114 0.00005 0.00182 0.00058 0.00242 -3.13963 D3 -3.14115 -0.00005 -0.00182 -0.00058 -0.00242 3.13962 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.00308 -0.00001 0.00043 0.00115 0.00158 -0.00150 D6 3.13266 0.00011 0.00101 0.00479 0.00580 3.13845 D7 3.13803 0.00004 0.00244 0.00178 0.00422 -3.14094 D8 -0.00942 0.00016 0.00303 0.00542 0.00844 -0.00098 D9 2.09151 0.00014 0.02761 0.00594 0.03338 2.12489 D10 -0.03944 0.00023 0.02643 0.00771 0.03415 -0.00529 D11 -2.16676 -0.00009 0.03118 0.00245 0.03382 -2.13294 D12 -1.04962 0.00009 0.02569 0.00533 0.03085 -1.01877 D13 3.10262 0.00018 0.02452 0.00710 0.03162 3.13423 D14 0.97530 -0.00014 0.02926 0.00185 0.03129 1.00658 D15 0.00308 0.00001 -0.00043 -0.00114 -0.00157 0.00151 D16 -3.13265 -0.00011 -0.00101 -0.00479 -0.00580 -3.13845 D17 -3.13802 -0.00004 -0.00244 -0.00178 -0.00422 3.14095 D18 0.00944 -0.00016 -0.00303 -0.00543 -0.00845 0.00099 D19 -2.09148 -0.00014 -0.02761 -0.00594 -0.03338 -2.12486 D20 0.03946 -0.00023 -0.02643 -0.00771 -0.03416 0.00530 D21 2.16681 0.00009 -0.03117 -0.00249 -0.03386 2.13295 D22 1.04964 -0.00009 -0.02569 -0.00532 -0.03084 1.01880 D23 -3.10261 -0.00018 -0.02452 -0.00710 -0.03161 -3.13422 D24 -0.97526 0.00013 -0.02926 -0.00188 -0.03132 -1.00658 D25 -0.00309 -0.00002 0.00043 0.00114 0.00157 -0.00151 D26 3.13607 0.00004 -0.00042 0.00396 0.00354 3.13961 D27 3.13269 0.00011 0.00101 0.00475 0.00576 3.13845 D28 -0.01134 0.00017 0.00016 0.00756 0.00773 -0.00361 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13913 0.00006 -0.00086 0.00285 0.00199 3.14112 D31 -3.13914 -0.00006 0.00085 -0.00284 -0.00198 -3.14112 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00309 0.00002 -0.00043 -0.00115 -0.00158 0.00151 D34 -3.13269 -0.00011 -0.00101 -0.00475 -0.00576 -3.13845 D35 -3.13606 -0.00004 0.00042 -0.00396 -0.00354 -3.13961 D36 0.01134 -0.00017 -0.00016 -0.00756 -0.00773 0.00361 D37 0.05466 -0.00031 -0.03668 -0.01063 -0.04732 0.00734 D38 2.04407 -0.00014 -0.03540 -0.00870 -0.04431 1.99977 D39 -1.94086 -0.00011 -0.03514 -0.00872 -0.04366 -1.98452 D40 -2.07344 0.00008 -0.04095 -0.00321 -0.04400 -2.11744 D41 -0.08402 0.00025 -0.03967 -0.00129 -0.04099 -0.12502 D42 2.21423 0.00028 -0.03941 -0.00130 -0.04035 2.17388 D43 2.17830 -0.00027 -0.04114 -0.00889 -0.05019 2.12811 D44 -2.11546 -0.00011 -0.03985 -0.00697 -0.04718 -2.16265 D45 0.18279 -0.00007 -0.03960 -0.00699 -0.04654 0.13625 D46 -0.05466 0.00031 0.03668 0.01063 0.04732 -0.00734 D47 -2.04405 0.00014 0.03540 0.00865 0.04426 -1.99979 D48 1.94083 0.00012 0.03514 0.00877 0.04371 1.98454 D49 2.07341 -0.00008 0.04095 0.00326 0.04404 2.11745 D50 0.08402 -0.00025 0.03967 0.00127 0.04098 0.12500 D51 -2.21428 -0.00027 0.03941 0.00140 0.04043 -2.17385 D52 -2.17831 0.00027 0.04114 0.00887 0.05017 -2.12814 D53 2.11549 0.00010 0.03987 0.00689 0.04711 2.16260 D54 -0.18282 0.00008 0.03960 0.00701 0.04656 -0.13626 Item Value Threshold Converged? Maximum Force 0.002383 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.102946 0.001800 NO RMS Displacement 0.026357 0.001200 NO Predicted change in Energy=-6.550294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665056 -0.710141 -0.213508 2 6 0 0.665237 0.710240 -0.212952 3 6 0 1.862298 1.408714 -0.081919 4 6 0 3.065078 0.696817 0.047348 5 6 0 3.064897 -0.697559 0.046798 6 6 0 1.861931 -1.409038 -0.083029 7 6 0 -0.673448 -1.348980 -0.357292 8 6 0 -0.673094 1.349564 -0.356245 9 1 0 1.869827 2.496937 -0.077719 10 1 0 4.001924 1.243454 0.148002 11 1 0 4.001600 -1.244520 0.147018 12 1 0 1.869173 -2.497265 -0.079686 13 1 0 -0.717939 -2.014674 -1.243657 14 1 0 -0.717413 2.015943 -1.242096 15 16 0 -1.826331 0.000542 -0.471291 16 8 0 -2.436367 0.001171 -1.784214 17 8 0 -2.681582 0.000242 0.696091 18 1 0 -0.898299 2.022066 0.499262 19 1 0 -0.898827 -2.022084 0.497704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420381 0.000000 3 C 2.437263 1.392117 0.000000 4 C 2.794223 2.413954 1.403634 0.000000 5 C 2.413950 2.794233 2.428827 1.394376 0.000000 6 C 1.392117 2.437272 2.817752 2.428824 1.403633 7 C 1.490095 2.460345 3.756423 4.280841 3.816132 8 C 2.460366 1.490099 2.550875 3.816136 4.280857 9 H 3.428594 2.159076 1.088257 2.164416 3.412990 10 H 3.883543 3.398247 2.158280 1.089322 2.157729 11 H 3.398245 3.883553 3.415945 2.157730 1.089322 12 H 2.159078 3.428602 3.905986 3.412988 2.164416 13 H 2.162334 3.225009 4.441491 4.830124 4.208315 14 H 3.225020 2.162341 2.893034 4.208325 4.830136 15 S 2.603561 2.603521 3.967435 4.967863 4.967884 16 O 3.548508 3.548463 4.832960 5.839901 5.839926 17 O 3.540056 3.540007 4.820366 5.824962 5.824992 18 H 3.227550 2.161661 2.887017 4.203435 4.827837 19 H 2.161654 3.227526 4.441863 4.827814 4.203426 6 7 8 9 10 6 C 0.000000 7 C 2.550877 0.000000 8 C 3.756445 2.698544 0.000000 9 H 3.905986 4.619251 2.803656 0.000000 10 H 3.415941 5.369836 4.703330 2.483547 0.000000 11 H 2.158280 4.703330 5.369852 4.312013 2.487974 12 H 1.088257 2.803667 4.619275 4.994202 4.312012 13 H 2.893023 1.109400 3.479598 5.330157 5.901628 14 H 4.441503 3.479586 1.109396 2.877662 4.980086 15 S 3.967485 1.778579 1.778497 4.477551 5.991402 16 O 4.833020 2.639488 2.639392 5.261585 6.835811 17 O 4.820436 2.638677 2.638580 5.248579 6.820207 18 H 4.441892 3.485426 1.111246 2.867216 4.974113 19 H 2.887016 1.111253 3.485426 5.330863 5.899440 11 12 13 14 15 11 H 0.000000 12 H 2.483548 0.000000 13 H 4.980077 2.877651 0.000000 14 H 5.901639 5.330167 4.030617 0.000000 15 S 5.991433 4.477627 2.426144 2.426042 0.000000 16 O 6.835848 5.261680 2.703484 2.703332 1.447727 17 O 6.820252 5.248689 3.417367 3.417247 1.447146 18 H 5.899464 5.330895 4.400632 1.750738 2.426886 19 H 4.974110 2.867229 1.750746 4.400623 2.426980 16 17 18 19 16 O 0.000000 17 O 2.492397 0.000000 18 H 3.415250 2.703075 0.000000 19 H 3.415368 2.703216 4.044151 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 0.698451 -0.710206 -0.004313 2 6 0 0.698412 0.710176 -0.004315 3 6 0 1.902480 1.408886 -0.000382 4 6 0 3.112324 0.697226 0.001722 5 6 0 3.112359 -0.697150 0.001720 6 6 0 1.902548 -1.408866 -0.000385 7 6 0 -0.647627 -1.349308 -0.006048 8 6 0 -0.647691 1.349236 -0.006061 9 1 0 1.910197 2.497111 0.002591 10 1 0 4.054454 1.244047 0.002915 11 1 0 4.054514 -1.243927 0.002910 12 1 0 1.910315 -2.497091 0.002587 13 1 0 -0.785118 -2.015359 -0.882541 14 1 0 -0.785217 2.015258 -0.882566 15 16 0 -1.806368 -0.000009 0.001533 16 8 0 -2.551323 0.000006 -1.239818 17 8 0 -2.533878 0.000021 1.252518 18 1 0 -0.781648 2.022042 0.868156 19 1 0 -0.781548 -2.022109 0.868188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5270485 0.6760494 0.6002161 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 340.9623516712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\CHELETROPIC IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002077 -0.000010 Ang= 0.24 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) = -0.101633929913 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9971 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 -0.000019496 0.000363819 -0.000030806 2 6 -0.000012771 -0.000361374 -0.000030372 3 6 0.000720103 -0.000123229 0.000142706 4 6 -0.000399235 0.000764497 -0.000112778 5 6 -0.000399036 -0.000763590 -0.000113483 6 6 0.000718990 0.000123698 0.000142959 7 6 -0.000421272 -0.000398925 0.000696381 8 6 -0.000400685 0.000411584 0.000697479 9 1 -0.000133075 0.000084144 -0.000109834 10 1 0.000119326 -0.000101680 0.000056711 11 1 0.000119456 0.000101717 0.000056838 12 1 -0.000133423 -0.000083712 -0.000109933 13 1 0.000212327 -0.000166625 -0.000188842 14 1 0.000216316 0.000172779 -0.000192322 15 16 -0.001375019 -0.000021302 -0.000594197 16 8 0.000475487 -0.000004293 0.001016060 17 8 0.000308436 -0.000003867 -0.000507423 18 1 0.000202978 -0.000244908 -0.000407100 19 1 0.000200593 0.000251267 -0.000412043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375019 RMS 0.000403250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001121811 RMS 0.000189677 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -7.45D-05 DEPred=-6.55D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.0454D+00 6.7036D-01 Trust test= 1.14D+00 RLast= 2.23D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.01264 0.01311 0.01693 0.01979 Eigenvalues --- 0.02010 0.02097 0.02124 0.02146 0.02298 Eigenvalues --- 0.03031 0.04537 0.05673 0.05768 0.06030 Eigenvalues --- 0.08077 0.08161 0.08752 0.08945 0.09020 Eigenvalues --- 0.10453 0.13139 0.13365 0.15362 0.16000 Eigenvalues --- 0.16000 0.16016 0.20119 0.22000 0.22602 Eigenvalues --- 0.24028 0.24112 0.24665 0.33970 0.34338 Eigenvalues --- 0.34526 0.34909 0.34929 0.34995 0.35036 Eigenvalues --- 0.35041 0.35310 0.38712 0.40751 0.41056 Eigenvalues --- 0.42944 0.43821 0.46606 0.51816 0.95266 Eigenvalues --- 0.99132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-6.95730120D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37894 -0.32282 -0.11463 0.05851 Iteration 1 RMS(Cart)= 0.00754240 RMS(Int)= 0.00016182 Iteration 2 RMS(Cart)= 0.00003723 RMS(Int)= 0.00015910 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68413 -0.00019 -0.00030 -0.00099 -0.00131 2.68282 R2 2.63072 0.00033 0.00073 0.00054 0.00131 2.63203 R3 2.81587 0.00028 0.00118 -0.00025 0.00088 2.81675 R4 2.63072 0.00033 0.00073 0.00055 0.00131 2.63203 R5 2.81588 0.00027 0.00118 -0.00028 0.00086 2.81674 R6 2.65248 -0.00033 -0.00144 -0.00015 -0.00162 2.65086 R7 2.05651 0.00008 0.00021 0.00014 0.00035 2.05686 R8 2.63499 0.00049 0.00090 0.00111 0.00193 2.63692 R9 2.05852 0.00006 -0.00001 0.00020 0.00020 2.05872 R10 2.65248 -0.00033 -0.00144 -0.00014 -0.00162 2.65086 R11 2.05852 0.00006 -0.00001 0.00020 0.00020 2.05872 R12 2.05651 0.00008 0.00021 0.00014 0.00035 2.05686 R13 2.09646 0.00024 0.00041 0.00025 0.00066 2.09712 R14 3.36103 0.00039 0.00149 0.00056 0.00212 3.36315 R15 2.09996 -0.00051 -0.00072 -0.00130 -0.00203 2.09794 R16 2.09645 0.00025 0.00040 0.00028 0.00068 2.09713 R17 3.36087 0.00043 0.00140 0.00100 0.00247 3.36334 R18 2.09995 -0.00050 -0.00073 -0.00127 -0.00200 2.09795 R19 2.73581 -0.00112 -0.00139 -0.00071 -0.00210 2.73371 R20 2.73471 -0.00059 -0.00088 -0.00016 -0.00104 2.73367 A1 2.09658 0.00000 -0.00014 0.00020 0.00000 2.09658 A2 2.01404 0.00003 -0.00005 0.00011 0.00045 2.01449 A3 2.17256 -0.00004 0.00019 -0.00030 -0.00044 2.17211 A4 2.09657 0.00001 -0.00015 0.00023 0.00003 2.09659 A5 2.01407 0.00003 -0.00004 0.00005 0.00040 2.01447 A6 2.17255 -0.00003 0.00019 -0.00027 -0.00043 2.17212 A7 2.08408 0.00000 0.00008 -0.00012 0.00004 2.08411 A8 2.10369 -0.00015 -0.00130 -0.00041 -0.00175 2.10195 A9 2.09541 0.00015 0.00122 0.00053 0.00171 2.09713 A10 2.10254 0.00000 0.00007 -0.00010 -0.00005 2.10248 A11 2.08399 0.00016 0.00101 0.00067 0.00169 2.08568 A12 2.09666 -0.00015 -0.00108 -0.00057 -0.00164 2.09502 A13 2.10253 0.00000 0.00007 -0.00009 -0.00005 2.10249 A14 2.09666 -0.00015 -0.00108 -0.00058 -0.00164 2.09502 A15 2.08399 0.00016 0.00101 0.00067 0.00169 2.08568 A16 2.08407 0.00000 0.00008 -0.00011 0.00005 2.08412 A17 2.10370 -0.00015 -0.00130 -0.00042 -0.00175 2.10194 A18 2.09541 0.00015 0.00122 0.00053 0.00171 2.09712 A19 1.95021 -0.00019 -0.00182 -0.00050 -0.00252 1.94769 A20 1.83708 0.00007 -0.00104 0.00042 0.00004 1.83712 A21 1.94725 -0.00004 -0.00070 0.00003 -0.00089 1.94637 A22 1.95853 0.00009 -0.00001 0.00104 0.00086 1.95938 A23 1.81638 -0.00001 0.00148 -0.00040 0.00116 1.81754 A24 1.95783 0.00007 0.00205 -0.00060 0.00128 1.95911 A25 1.95022 -0.00019 -0.00182 -0.00053 -0.00254 1.94767 A26 1.83710 0.00007 -0.00102 0.00035 -0.00002 1.83709 A27 1.94726 -0.00005 -0.00070 0.00000 -0.00091 1.94636 A28 1.95850 0.00010 -0.00002 0.00111 0.00092 1.95941 A29 1.81638 -0.00002 0.00148 -0.00041 0.00116 1.81754 A30 1.95781 0.00008 0.00203 -0.00053 0.00133 1.95914 A31 1.72245 -0.00020 -0.00077 -0.00092 -0.00086 1.72159 A32 1.90879 0.00003 0.00091 -0.00063 0.00008 1.90887 A33 1.90839 0.00007 -0.00102 0.00103 -0.00021 1.90819 A34 1.90876 0.00004 0.00090 -0.00055 0.00014 1.90890 A35 1.90837 0.00008 -0.00104 0.00111 -0.00014 1.90822 A36 2.07434 -0.00005 0.00074 -0.00018 0.00070 2.07504 D1 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D2 -3.13963 -0.00002 0.00162 -0.00315 -0.00153 -3.14116 D3 3.13962 0.00002 -0.00162 0.00316 0.00154 3.14115 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00150 0.00001 0.00138 -0.00004 0.00134 -0.00016 D6 3.13845 0.00005 0.00248 0.00161 0.00409 -3.14065 D7 -3.14094 -0.00002 0.00315 -0.00349 -0.00034 -3.14127 D8 -0.00098 0.00002 0.00425 -0.00185 0.00241 0.00143 D9 2.12489 0.00008 0.00680 0.00180 0.00867 2.13356 D10 -0.00529 0.00003 0.00846 0.00055 0.00904 0.00375 D11 -2.13294 -0.00008 0.00702 0.00100 0.00796 -2.12498 D12 -1.01877 0.00010 0.00511 0.00511 0.01028 -1.00849 D13 3.13423 0.00005 0.00677 0.00386 0.01065 -3.13830 D14 1.00658 -0.00006 0.00533 0.00430 0.00957 1.01615 D15 0.00151 -0.00001 -0.00138 0.00003 -0.00135 0.00017 D16 -3.13845 -0.00005 -0.00248 -0.00161 -0.00409 3.14065 D17 3.14095 0.00002 -0.00315 0.00349 0.00033 3.14128 D18 0.00099 -0.00002 -0.00426 0.00185 -0.00241 -0.00142 D19 -2.12486 -0.00008 -0.00681 -0.00182 -0.00870 -2.13356 D20 0.00530 -0.00003 -0.00847 -0.00055 -0.00905 -0.00375 D21 2.13295 0.00008 -0.00704 -0.00097 -0.00796 2.12499 D22 1.01880 -0.00011 -0.00511 -0.00514 -0.01031 1.00849 D23 -3.13422 -0.00005 -0.00677 -0.00386 -0.01065 3.13831 D24 -1.00658 0.00006 -0.00534 -0.00429 -0.00957 -1.01614 D25 -0.00151 0.00001 0.00138 -0.00003 0.00135 -0.00017 D26 3.13961 0.00002 0.00228 -0.00056 0.00172 3.14132 D27 3.13845 0.00005 0.00248 0.00160 0.00408 -3.14065 D28 -0.00361 0.00005 0.00337 0.00107 0.00445 0.00084 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14112 0.00001 0.00090 -0.00053 0.00037 3.14149 D31 -3.14112 -0.00001 -0.00090 0.00053 -0.00037 -3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00151 -0.00001 -0.00138 0.00003 -0.00135 0.00017 D34 -3.13845 -0.00005 -0.00248 -0.00160 -0.00408 3.14065 D35 -3.13961 -0.00002 -0.00228 0.00056 -0.00172 -3.14132 D36 0.00361 -0.00005 -0.00337 -0.00108 -0.00445 -0.00084 D37 0.00734 -0.00004 -0.01179 -0.00076 -0.01253 -0.00519 D38 1.99977 -0.00007 -0.01084 -0.00199 -0.01274 1.98702 D39 -1.98452 -0.00006 -0.00994 -0.00191 -0.01192 -1.99644 D40 -2.11744 0.00009 -0.00890 -0.00102 -0.00997 -2.12741 D41 -0.12502 0.00006 -0.00795 -0.00225 -0.01018 -0.13520 D42 2.17388 0.00007 -0.00705 -0.00217 -0.00936 2.16452 D43 2.12811 -0.00001 -0.01213 -0.00080 -0.01286 2.11525 D44 -2.16265 -0.00004 -0.01118 -0.00203 -0.01307 -2.17571 D45 0.13625 -0.00002 -0.01028 -0.00195 -0.01225 0.12401 D46 -0.00734 0.00004 0.01179 0.00076 0.01254 0.00519 D47 -1.99979 0.00008 0.01082 0.00205 0.01279 -1.98700 D48 1.98454 0.00005 0.00995 0.00185 0.01187 1.99641 D49 2.11745 -0.00009 0.00891 0.00098 0.00994 2.12739 D50 0.12500 -0.00005 0.00795 0.00227 0.01020 0.13520 D51 -2.17385 -0.00008 0.00707 0.00207 0.00928 -2.16457 D52 -2.12814 0.00001 0.01213 0.00084 0.01290 -2.11524 D53 2.16260 0.00004 0.01116 0.00213 0.01316 2.17576 D54 -0.13626 0.00002 0.01028 0.00193 0.01224 -0.12402 Item Value Threshold Converged? Maximum Force 0.001122 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.030303 0.001800 NO RMS Displacement 0.007543 0.001200 NO Predicted change in Energy=-8.724635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664372 -0.709763 -0.209830 2 6 0 0.664588 0.709926 -0.209273 3 6 0 1.862723 1.408749 -0.082637 4 6 0 3.065094 0.697332 0.043709 5 6 0 3.064886 -0.698067 0.043160 6 6 0 1.862304 -1.409032 -0.083745 7 6 0 -0.674594 -1.349373 -0.350699 8 6 0 -0.674192 1.350020 -0.349644 9 1 0 1.868776 2.497174 -0.082478 10 1 0 4.003128 1.242457 0.142596 11 1 0 4.002759 -1.243548 0.141616 12 1 0 1.868037 -2.497458 -0.084443 13 1 0 -0.715359 -2.021566 -1.232761 14 1 0 -0.714750 2.022917 -1.231188 15 16 0 -1.827460 0.000476 -0.477748 16 8 0 -2.422151 0.001031 -1.796474 17 8 0 -2.694720 0.000103 0.680055 18 1 0 -0.899559 2.015416 0.509989 19 1 0 -0.900162 -2.015366 0.508412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419689 0.000000 3 C 2.437276 1.392809 0.000000 4 C 2.794220 2.413832 1.402774 0.000000 5 C 2.413837 2.794208 2.428929 1.395399 0.000000 6 C 1.392808 2.437265 2.817781 2.428933 1.402776 7 C 1.490562 2.460513 3.757269 4.281335 3.816155 8 C 2.460489 1.490555 2.551603 3.816148 4.281315 9 H 3.428009 2.158796 1.088441 2.164840 3.414093 10 H 3.883640 3.399007 2.158638 1.089425 2.157735 11 H 3.399010 3.883628 3.415366 2.157733 1.089425 12 H 2.158792 3.428000 3.906211 3.414095 2.164841 13 H 2.161220 3.226892 4.442561 4.828416 4.203555 14 H 3.226869 2.161210 2.887860 4.203541 4.828391 15 S 2.604888 2.604938 3.969483 4.969367 4.969342 16 O 3.542497 3.542555 4.824836 5.829319 5.829285 17 O 3.546731 3.546788 4.830762 5.836653 5.836620 18 H 3.223448 2.160602 2.889542 4.203956 4.826774 19 H 2.160610 3.223465 4.439305 4.826793 4.203967 6 7 8 9 10 6 C 0.000000 7 C 2.551602 0.000000 8 C 3.757243 2.699393 0.000000 9 H 3.906211 4.619155 2.802503 0.000000 10 H 3.415370 5.370476 4.704380 2.486047 0.000000 11 H 2.158639 4.704381 5.370456 4.312436 2.486005 12 H 1.088441 2.802492 4.619128 4.994632 4.312438 13 H 2.887867 1.109747 3.485568 5.331033 5.899964 14 H 4.442533 3.485572 1.109754 2.866890 4.975416 15 S 3.969421 1.779700 1.779805 4.477934 5.993588 16 O 4.824755 2.639661 2.639781 5.251719 6.825345 17 O 4.830684 2.639024 2.639146 5.257596 6.833262 18 H 4.439285 3.480402 1.110186 2.871722 4.976825 19 H 2.889551 1.110180 3.480394 5.327211 5.898261 11 12 13 14 15 11 H 0.000000 12 H 2.486047 0.000000 13 H 4.975425 2.866887 0.000000 14 H 5.899938 5.331003 4.044484 0.000000 15 S 5.993551 4.477841 2.428059 2.428181 0.000000 16 O 6.825293 5.251591 2.705884 2.706065 1.446615 17 O 6.833213 5.257472 3.415242 3.415393 1.446598 18 H 5.898243 5.327191 4.400947 1.750974 2.428293 19 H 4.976833 2.871726 1.750964 4.400945 2.428170 16 17 18 19 16 O 0.000000 17 O 2.491483 0.000000 18 H 3.419912 2.704258 0.000000 19 H 3.419767 2.704073 4.030782 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 0.698679 -0.709826 0.001628 2 6 0 0.698727 0.709863 0.001627 3 6 0 1.903423 1.408878 0.000346 4 6 0 3.112527 0.697653 -0.001142 5 6 0 3.112484 -0.697746 -0.001144 6 6 0 1.903339 -1.408903 0.000345 7 6 0 -0.647573 -1.349651 0.003654 8 6 0 -0.647493 1.349742 0.003649 9 1 0 1.909284 2.497303 -0.000545 10 1 0 4.055670 1.242929 -0.002400 11 1 0 4.055597 -1.243077 -0.002404 12 1 0 1.909140 -2.497329 -0.000548 13 1 0 -0.781455 -2.022193 -0.868872 14 1 0 -0.781329 2.022291 -0.868888 15 16 0 -1.807626 0.000011 -0.001040 16 8 0 -2.538688 -0.000018 -1.249336 17 8 0 -2.547336 -0.000015 1.242132 18 1 0 -0.780621 2.015446 0.882072 19 1 0 -0.780742 -2.015336 0.882078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5270823 0.6757975 0.5999685 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 340.9445547324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\CHELETROPIC IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000668 0.000011 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101643964971 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9970 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 -0.000118314 0.000271510 0.000018224 2 6 -0.000125678 -0.000274261 0.000017261 3 6 0.000257235 0.000016878 -0.000063853 4 6 -0.000135959 0.000183582 -0.000000522 5 6 -0.000136659 -0.000184483 -0.000000740 6 6 0.000258664 -0.000017836 -0.000063711 7 6 -0.000030923 0.000111430 0.000093894 8 6 -0.000057274 -0.000128499 0.000090550 9 1 -0.000019436 -0.000002094 0.000038737 10 1 0.000013114 -0.000041213 0.000004159 11 1 0.000013014 0.000041018 0.000004198 12 1 -0.000018983 0.000001677 0.000038811 13 1 0.000003559 -0.000050719 -0.000024588 14 1 -0.000000988 0.000043236 -0.000019454 15 16 0.000030953 0.000027198 0.000032831 16 8 0.000074801 0.000004776 0.000219954 17 8 0.000045488 0.000004964 -0.000147105 18 1 -0.000028011 -0.000030763 -0.000122131 19 1 -0.000024601 0.000023597 -0.000116514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274261 RMS 0.000102691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231257 RMS 0.000051053 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.00D-05 DEPred=-8.72D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.14D-02 DXNew= 5.0454D+00 1.8411D-01 Trust test= 1.15D+00 RLast= 6.14D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.01264 0.01310 0.01693 0.01978 Eigenvalues --- 0.02011 0.02097 0.02124 0.02125 0.02339 Eigenvalues --- 0.03030 0.04354 0.05721 0.05759 0.06001 Eigenvalues --- 0.08026 0.08160 0.08761 0.08932 0.09093 Eigenvalues --- 0.10479 0.13143 0.13354 0.14463 0.16000 Eigenvalues --- 0.16000 0.16029 0.20403 0.22000 0.22582 Eigenvalues --- 0.24061 0.24116 0.24666 0.31384 0.34338 Eigenvalues --- 0.34523 0.34909 0.34933 0.34995 0.35037 Eigenvalues --- 0.35050 0.35312 0.38164 0.40751 0.40837 Eigenvalues --- 0.42426 0.44451 0.46606 0.51813 0.92154 Eigenvalues --- 0.98986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.23858842D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05399 -0.03853 -0.04448 0.02229 0.00672 Iteration 1 RMS(Cart)= 0.00189810 RMS(Int)= 0.00005353 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00005350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68282 -0.00019 0.00003 -0.00041 -0.00039 2.68243 R2 2.63203 0.00014 -0.00011 0.00046 0.00037 2.63239 R3 2.81675 -0.00001 0.00019 -0.00004 0.00013 2.81688 R4 2.63203 0.00014 -0.00011 0.00046 0.00037 2.63239 R5 2.81674 0.00000 0.00019 -0.00002 0.00015 2.81689 R6 2.65086 -0.00014 -0.00008 -0.00027 -0.00036 2.65050 R7 2.05686 0.00000 0.00001 0.00000 0.00002 2.05687 R8 2.63692 0.00008 0.00002 0.00025 0.00025 2.63718 R9 2.05872 -0.00001 0.00001 -0.00002 -0.00001 2.05870 R10 2.65086 -0.00014 -0.00008 -0.00028 -0.00037 2.65050 R11 2.05872 -0.00001 0.00001 -0.00002 -0.00001 2.05870 R12 2.05686 0.00000 0.00001 0.00000 0.00002 2.05687 R13 2.09712 0.00005 0.00019 0.00009 0.00028 2.09740 R14 3.36315 -0.00011 -0.00018 -0.00008 -0.00024 3.36291 R15 2.09794 -0.00010 -0.00028 -0.00021 -0.00049 2.09744 R16 2.09713 0.00004 0.00019 0.00007 0.00026 2.09739 R17 3.36334 -0.00016 -0.00017 -0.00045 -0.00060 3.36274 R18 2.09795 -0.00011 -0.00028 -0.00023 -0.00052 2.09743 R19 2.73371 -0.00023 -0.00011 -0.00024 -0.00035 2.73336 R20 2.73367 -0.00015 -0.00012 -0.00015 -0.00027 2.73340 A1 2.09658 0.00001 0.00003 0.00004 0.00005 2.09663 A2 2.01449 0.00000 -0.00022 0.00000 -0.00009 2.01440 A3 2.17211 -0.00001 0.00018 -0.00003 0.00004 2.17215 A4 2.09659 0.00001 0.00003 0.00001 0.00003 2.09662 A5 2.01447 0.00000 -0.00022 0.00004 -0.00005 2.01442 A6 2.17212 -0.00001 0.00018 -0.00005 0.00002 2.17214 A7 2.08411 -0.00002 -0.00006 -0.00006 -0.00010 2.08402 A8 2.10195 -0.00001 -0.00004 -0.00008 -0.00014 2.10181 A9 2.09713 0.00003 0.00010 0.00015 0.00023 2.09736 A10 2.10248 0.00001 0.00003 0.00005 0.00006 2.10255 A11 2.08568 0.00004 0.00006 0.00028 0.00034 2.08602 A12 2.09502 -0.00005 -0.00008 -0.00032 -0.00040 2.09462 A13 2.10249 0.00001 0.00003 0.00004 0.00006 2.10254 A14 2.09502 -0.00005 -0.00008 -0.00032 -0.00040 2.09462 A15 2.08568 0.00004 0.00006 0.00028 0.00034 2.08602 A16 2.08412 -0.00002 -0.00006 -0.00007 -0.00011 2.08401 A17 2.10194 0.00000 -0.00004 -0.00008 -0.00013 2.10181 A18 2.09712 0.00003 0.00010 0.00015 0.00024 2.09736 A19 1.94769 -0.00001 -0.00060 0.00011 -0.00056 1.94712 A20 1.83712 0.00000 -0.00011 -0.00006 0.00004 1.83716 A21 1.94637 0.00004 0.00024 0.00048 0.00066 1.94703 A22 1.95938 0.00002 0.00024 -0.00019 -0.00001 1.95938 A23 1.81754 -0.00002 -0.00022 -0.00028 -0.00047 1.81707 A24 1.95911 -0.00002 0.00045 -0.00004 0.00035 1.95946 A25 1.94767 -0.00001 -0.00060 0.00013 -0.00054 1.94713 A26 1.83709 0.00000 -0.00011 0.00000 0.00010 1.83719 A27 1.94636 0.00004 0.00024 0.00051 0.00068 1.94704 A28 1.95941 0.00001 0.00024 -0.00025 -0.00006 1.95935 A29 1.81754 -0.00002 -0.00022 -0.00028 -0.00047 1.81707 A30 1.95914 -0.00002 0.00045 -0.00009 0.00030 1.95944 A31 1.72159 0.00000 -0.00030 0.00003 0.00001 1.72160 A32 1.90887 -0.00001 0.00001 -0.00006 -0.00012 1.90874 A33 1.90819 0.00003 0.00019 0.00025 0.00037 1.90856 A34 1.90890 -0.00001 0.00001 -0.00013 -0.00019 1.90871 A35 1.90822 0.00003 0.00019 0.00019 0.00031 1.90853 A36 2.07504 -0.00003 -0.00013 -0.00023 -0.00031 2.07473 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14116 -0.00001 -0.00032 0.00018 -0.00015 -3.14130 D3 3.14115 0.00001 0.00032 -0.00018 0.00015 3.14130 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00016 0.00001 0.00000 0.00052 0.00052 0.00036 D6 -3.14065 -0.00002 0.00016 -0.00083 -0.00067 -3.14132 D7 -3.14127 0.00000 -0.00036 0.00071 0.00036 -3.14092 D8 0.00143 -0.00002 -0.00019 -0.00064 -0.00083 0.00059 D9 2.13356 0.00000 -0.00235 -0.00005 -0.00238 2.13118 D10 0.00375 -0.00001 -0.00224 0.00016 -0.00208 0.00167 D11 -2.12498 -0.00001 -0.00286 -0.00003 -0.00291 -2.12789 D12 -1.00849 0.00001 -0.00201 -0.00024 -0.00223 -1.01072 D13 -3.13830 0.00000 -0.00190 -0.00002 -0.00192 -3.14023 D14 1.01615 0.00000 -0.00252 -0.00021 -0.00275 1.01340 D15 0.00017 -0.00001 0.00000 -0.00052 -0.00052 -0.00035 D16 3.14065 0.00002 -0.00016 0.00083 0.00067 3.14132 D17 3.14128 0.00000 0.00036 -0.00071 -0.00036 3.14092 D18 -0.00142 0.00002 0.00019 0.00064 0.00083 -0.00059 D19 -2.13356 0.00000 0.00235 0.00007 0.00240 -2.13117 D20 -0.00375 0.00001 0.00224 -0.00016 0.00208 -0.00167 D21 2.12499 0.00001 0.00286 0.00001 0.00289 2.12788 D22 1.00849 -0.00001 0.00201 0.00025 0.00224 1.01073 D23 3.13831 0.00000 0.00190 0.00002 0.00192 3.14023 D24 -1.01614 0.00000 0.00252 0.00019 0.00274 -1.01341 D25 -0.00017 0.00001 0.00000 0.00052 0.00052 0.00036 D26 3.14132 0.00002 0.00015 0.00063 0.00078 -3.14108 D27 -3.14065 -0.00002 0.00016 -0.00082 -0.00066 -3.14132 D28 0.00084 -0.00001 0.00032 -0.00072 -0.00041 0.00043 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14149 0.00000 0.00016 0.00010 0.00026 -3.14144 D31 -3.14149 0.00000 -0.00016 -0.00010 -0.00026 3.14144 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00017 -0.00001 0.00000 -0.00052 -0.00052 -0.00036 D34 3.14065 0.00002 -0.00016 0.00082 0.00066 3.14132 D35 -3.14132 -0.00002 -0.00015 -0.00063 -0.00078 3.14108 D36 -0.00084 0.00001 -0.00032 0.00072 0.00041 -0.00043 D37 -0.00519 0.00001 0.00311 -0.00023 0.00288 -0.00231 D38 1.98702 0.00000 0.00299 -0.00037 0.00264 1.98966 D39 -1.99644 -0.00002 0.00297 -0.00053 0.00242 -1.99402 D40 -2.12741 0.00002 0.00378 -0.00021 0.00355 -2.12387 D41 -0.13520 0.00000 0.00365 -0.00035 0.00330 -0.13189 D42 2.16452 -0.00002 0.00364 -0.00051 0.00308 2.16761 D43 2.11525 0.00005 0.00360 0.00031 0.00392 2.11917 D44 -2.17571 0.00003 0.00347 0.00016 0.00367 -2.17204 D45 0.12401 0.00001 0.00346 0.00000 0.00346 0.12746 D46 0.00519 -0.00001 -0.00311 0.00023 -0.00288 0.00231 D47 -1.98700 0.00000 -0.00298 0.00032 -0.00269 -1.98968 D48 1.99641 0.00003 -0.00297 0.00058 -0.00237 1.99404 D49 2.12739 -0.00001 -0.00378 0.00024 -0.00351 2.12388 D50 0.13520 0.00000 -0.00365 0.00034 -0.00332 0.13188 D51 -2.16457 0.00003 -0.00364 0.00060 -0.00300 -2.16757 D52 -2.11524 -0.00005 -0.00360 -0.00034 -0.00395 -2.11919 D53 2.17576 -0.00003 -0.00347 -0.00024 -0.00376 2.17200 D54 -0.12402 -0.00001 -0.00346 0.00001 -0.00344 -0.12746 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.007037 0.001800 NO RMS Displacement 0.001898 0.001200 NO Predicted change in Energy=-6.864933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664470 -0.709693 -0.210333 2 6 0 0.664650 0.709789 -0.209779 3 6 0 1.862882 1.408772 -0.082819 4 6 0 3.064959 0.697397 0.044454 5 6 0 3.064777 -0.698136 0.043908 6 6 0 1.862515 -1.409095 -0.083919 7 6 0 -0.674542 -1.349244 -0.351763 8 6 0 -0.674190 1.349822 -0.350713 9 1 0 1.868665 2.497205 -0.082057 10 1 0 4.003090 1.242157 0.144341 11 1 0 4.002766 -1.243220 0.143369 12 1 0 1.868011 -2.497530 -0.084008 13 1 0 -0.715148 -2.019499 -1.235494 14 1 0 -0.714623 2.020768 -1.233920 15 16 0 -1.827619 0.000545 -0.475722 16 8 0 -2.425407 0.001179 -1.792846 17 8 0 -2.692364 0.000249 0.683778 18 1 0 -0.899325 2.017507 0.506851 19 1 0 -0.899847 -2.017542 0.505286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419483 0.000000 3 C 2.437283 1.393002 0.000000 4 C 2.794131 2.413766 1.402583 0.000000 5 C 2.413762 2.794141 2.428924 1.395533 0.000000 6 C 1.393003 2.437292 2.817867 2.428921 1.402582 7 C 1.490631 2.460328 3.757327 4.281307 3.816150 8 C 2.460349 1.490636 2.551858 3.816156 4.281324 9 H 3.427935 2.158893 1.088449 2.164817 3.414200 10 H 3.883542 3.399117 2.158669 1.089418 2.157604 11 H 3.399114 3.883552 3.415161 2.157605 1.089418 12 H 2.158896 3.427944 3.906306 3.414198 2.164817 13 H 2.160993 3.225671 4.441615 4.827939 4.203654 14 H 3.225686 2.161001 2.888444 4.203664 4.827955 15 S 2.604875 2.604833 3.969543 4.969255 4.969277 16 O 3.543589 3.543541 4.826483 5.831338 5.831366 17 O 3.545671 3.545622 4.829273 5.834511 5.834540 18 H 3.224504 2.160949 2.889301 4.203813 4.827333 19 H 2.160941 3.224486 4.440514 4.827312 4.203802 6 7 8 9 10 6 C 0.000000 7 C 2.551858 0.000000 8 C 3.757349 2.699066 0.000000 9 H 3.906305 4.619071 2.802637 0.000000 10 H 3.415157 5.370449 4.704638 2.486398 0.000000 11 H 2.158668 4.704636 5.370465 4.312306 2.485377 12 H 1.088450 2.802647 4.619095 4.994736 4.312304 13 H 2.888437 1.109897 3.483797 5.329834 5.899501 14 H 4.441633 3.483790 1.109891 2.868302 4.976209 15 S 3.969595 1.779574 1.779487 4.477811 5.993600 16 O 4.826550 2.639298 2.639194 5.253189 6.827759 17 O 4.829341 2.639145 2.639043 5.255880 6.830991 18 H 4.440537 3.481775 1.109912 2.870312 4.976571 19 H 2.889294 1.109918 3.481780 5.328468 5.898704 11 12 13 14 15 11 H 0.000000 12 H 2.486398 0.000000 13 H 4.976202 2.868300 0.000000 14 H 5.899517 5.329852 4.040268 0.000000 15 S 5.993631 4.477890 2.428050 2.427946 0.000000 16 O 6.827801 5.253296 2.705322 2.705165 1.446432 17 O 6.831034 5.255989 3.416485 3.416361 1.446453 18 H 5.898725 5.328492 4.400807 1.750545 2.428026 19 H 4.976563 2.870313 1.750552 4.400806 2.428130 16 17 18 19 16 O 0.000000 17 O 2.490970 0.000000 18 H 3.418056 2.704740 0.000000 19 H 3.418183 2.704895 4.035049 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 0.698741 -0.709757 0.000504 2 6 0 0.698701 0.709726 0.000504 3 6 0 1.903503 1.408944 -0.000107 4 6 0 3.112438 0.697806 -0.000286 5 6 0 3.112474 -0.697727 -0.000288 6 6 0 1.903575 -1.408923 -0.000108 7 6 0 -0.647593 -1.349572 0.001578 8 6 0 -0.647661 1.349495 0.001575 9 1 0 1.909121 2.497379 -0.000368 10 1 0 4.055765 1.242751 -0.000281 11 1 0 4.055828 -1.242626 -0.000283 12 1 0 1.909244 -2.497357 -0.000370 13 1 0 -0.781211 -2.020180 -0.872665 14 1 0 -0.781315 2.020088 -0.872667 15 16 0 -1.807577 -0.000010 -0.000364 16 8 0 -2.541181 0.000014 -1.246955 17 8 0 -2.544975 0.000015 1.244012 18 1 0 -0.781061 2.017481 0.877876 19 1 0 -0.780955 -2.017567 0.877885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274881 0.6758012 0.5999626 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 340.9502857948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\CHELETROPIC IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000120 -0.000011 Ang= -0.01 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) = -0.101644937630 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9971 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 -0.000095624 0.000155031 0.000011337 2 6 -0.000089223 -0.000152512 0.000011964 3 6 0.000112866 0.000013243 0.000014521 4 6 -0.000075449 0.000135049 -0.000005660 5 6 -0.000074942 -0.000134228 -0.000005702 6 6 0.000111723 -0.000012553 0.000014421 7 6 0.000067737 0.000061169 -0.000031950 8 6 0.000089804 -0.000047210 -0.000029632 9 1 -0.000011367 -0.000009603 0.000004533 10 1 0.000008532 -0.000012777 -0.000008473 11 1 0.000008647 0.000012939 -0.000008440 12 1 -0.000011763 0.000009916 0.000004510 13 1 -0.000016208 -0.000019240 -0.000000367 14 1 -0.000012390 0.000025598 -0.000004441 15 16 0.000033859 -0.000022711 0.000048751 16 8 -0.000001630 -0.000004236 0.000008516 17 8 -0.000006751 -0.000004184 -0.000011397 18 1 -0.000017443 0.000014746 -0.000003807 19 1 -0.000020380 -0.000008439 -0.000008684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155031 RMS 0.000054095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110168 RMS 0.000022016 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -9.73D-07 DEPred=-6.86D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.65D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.01264 0.01308 0.01693 0.01984 Eigenvalues --- 0.02011 0.02097 0.02124 0.02150 0.02517 Eigenvalues --- 0.03029 0.04349 0.05645 0.05760 0.06108 Eigenvalues --- 0.08108 0.08161 0.08766 0.08940 0.09114 Eigenvalues --- 0.10228 0.12648 0.13355 0.13405 0.16000 Eigenvalues --- 0.16000 0.16027 0.20773 0.22000 0.22387 Eigenvalues --- 0.24119 0.24137 0.24666 0.28545 0.34340 Eigenvalues --- 0.34813 0.34909 0.34973 0.34995 0.35041 Eigenvalues --- 0.35088 0.35314 0.37504 0.40207 0.40751 Eigenvalues --- 0.41484 0.43999 0.46607 0.51864 0.93031 Eigenvalues --- 0.99028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.10495557D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16152 -0.10306 -0.09299 0.02779 0.00674 Iteration 1 RMS(Cart)= 0.00115818 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68243 -0.00011 -0.00008 -0.00028 -0.00036 2.68208 R2 2.63239 0.00005 0.00007 0.00013 0.00020 2.63259 R3 2.81688 -0.00005 0.00000 -0.00009 -0.00009 2.81679 R4 2.63239 0.00005 0.00007 0.00013 0.00020 2.63259 R5 2.81689 -0.00005 0.00000 -0.00011 -0.00011 2.81678 R6 2.65050 -0.00008 -0.00001 -0.00026 -0.00027 2.65023 R7 2.05687 -0.00001 0.00001 -0.00004 -0.00003 2.05684 R8 2.63718 0.00008 0.00007 0.00021 0.00028 2.63745 R9 2.05870 0.00000 0.00001 -0.00001 0.00000 2.05870 R10 2.65050 -0.00008 -0.00001 -0.00025 -0.00026 2.65023 R11 2.05870 0.00000 0.00001 -0.00001 0.00000 2.05870 R12 2.05687 -0.00001 0.00001 -0.00004 -0.00003 2.05684 R13 2.09740 0.00001 0.00009 0.00003 0.00013 2.09753 R14 3.36291 -0.00005 0.00000 -0.00016 -0.00015 3.36276 R15 2.09744 0.00000 -0.00019 0.00006 -0.00013 2.09731 R16 2.09739 0.00002 0.00009 0.00005 0.00014 2.09753 R17 3.36274 -0.00001 -0.00003 0.00016 0.00014 3.36288 R18 2.09743 0.00001 -0.00019 0.00008 -0.00011 2.09732 R19 2.73336 -0.00001 -0.00006 -0.00002 -0.00008 2.73328 R20 2.73340 -0.00001 -0.00005 -0.00002 -0.00007 2.73333 A1 2.09663 0.00001 0.00002 0.00002 0.00004 2.09668 A2 2.01440 0.00002 -0.00005 0.00010 0.00007 2.01447 A3 2.17215 -0.00003 0.00003 -0.00012 -0.00011 2.17204 A4 2.09662 0.00001 0.00002 0.00005 0.00007 2.09669 A5 2.01442 0.00001 -0.00005 0.00006 0.00003 2.01446 A6 2.17214 -0.00003 0.00003 -0.00011 -0.00010 2.17204 A7 2.08402 -0.00001 -0.00003 -0.00005 -0.00008 2.08394 A8 2.10181 -0.00001 -0.00001 -0.00007 -0.00008 2.10173 A9 2.09736 0.00002 0.00004 0.00013 0.00016 2.09752 A10 2.10255 0.00000 0.00001 0.00001 0.00002 2.10256 A11 2.08602 0.00002 0.00007 0.00011 0.00018 2.08620 A12 2.09462 -0.00001 -0.00008 -0.00012 -0.00020 2.09442 A13 2.10254 0.00000 0.00001 0.00002 0.00002 2.10256 A14 2.09462 -0.00001 -0.00008 -0.00012 -0.00020 2.09442 A15 2.08602 0.00002 0.00007 0.00011 0.00018 2.08620 A16 2.08401 -0.00001 -0.00003 -0.00004 -0.00007 2.08394 A17 2.10181 -0.00001 -0.00001 -0.00008 -0.00009 2.10172 A18 2.09736 0.00002 0.00004 0.00012 0.00016 2.09752 A19 1.94712 0.00002 -0.00020 0.00025 0.00003 1.94716 A20 1.83716 -0.00001 0.00003 -0.00006 0.00001 1.83717 A21 1.94703 0.00001 0.00021 0.00010 0.00030 1.94733 A22 1.95938 0.00000 0.00005 -0.00007 -0.00003 1.95935 A23 1.81707 -0.00001 -0.00019 -0.00011 -0.00029 1.81678 A24 1.95946 -0.00001 0.00010 -0.00011 -0.00002 1.95944 A25 1.94713 0.00001 -0.00020 0.00023 0.00002 1.94715 A26 1.83719 -0.00002 0.00004 -0.00011 -0.00003 1.83715 A27 1.94704 0.00001 0.00021 0.00008 0.00028 1.94732 A28 1.95935 0.00001 0.00005 -0.00002 0.00002 1.95937 A29 1.81707 -0.00001 -0.00019 -0.00011 -0.00029 1.81678 A30 1.95944 0.00000 0.00010 -0.00006 0.00002 1.95946 A31 1.72160 -0.00001 -0.00014 0.00001 -0.00008 1.72152 A32 1.90874 0.00000 -0.00008 -0.00003 -0.00012 1.90862 A33 1.90856 0.00001 0.00020 -0.00001 0.00018 1.90874 A34 1.90871 0.00000 -0.00008 0.00003 -0.00006 1.90865 A35 1.90853 0.00001 0.00020 0.00005 0.00023 1.90876 A36 2.07473 -0.00001 -0.00010 -0.00004 -0.00013 2.07460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14130 -0.00001 -0.00026 -0.00007 -0.00034 3.14154 D3 3.14130 0.00001 0.00027 0.00007 0.00034 -3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00036 -0.00001 0.00007 -0.00030 -0.00023 0.00013 D6 -3.14132 0.00000 -0.00010 -0.00001 -0.00012 -3.14143 D7 -3.14092 -0.00001 -0.00022 -0.00038 -0.00060 -3.14152 D8 0.00059 -0.00001 -0.00040 -0.00009 -0.00049 0.00011 D9 2.13118 0.00000 -0.00154 -0.00003 -0.00157 2.12961 D10 0.00167 -0.00001 -0.00151 -0.00005 -0.00156 0.00011 D11 -2.12789 0.00000 -0.00177 0.00006 -0.00172 -2.12960 D12 -1.01072 0.00000 -0.00126 0.00005 -0.00121 -1.01193 D13 -3.14023 0.00000 -0.00123 0.00003 -0.00120 -3.14143 D14 1.01340 0.00001 -0.00149 0.00014 -0.00136 1.01204 D15 -0.00035 0.00001 -0.00007 0.00030 0.00022 -0.00013 D16 3.14132 0.00000 0.00010 0.00001 0.00011 3.14143 D17 3.14092 0.00001 0.00022 0.00038 0.00060 3.14152 D18 -0.00059 0.00001 0.00039 0.00009 0.00049 -0.00010 D19 -2.13117 0.00000 0.00154 0.00002 0.00155 -2.12962 D20 -0.00167 0.00001 0.00151 0.00005 0.00156 -0.00011 D21 2.12788 0.00000 0.00177 -0.00005 0.00173 2.12961 D22 1.01073 0.00000 0.00126 -0.00006 0.00119 1.01192 D23 3.14023 0.00000 0.00123 -0.00003 0.00120 3.14143 D24 -1.01341 -0.00001 0.00149 -0.00012 0.00137 -1.01203 D25 0.00036 -0.00001 0.00007 -0.00030 -0.00023 0.00013 D26 -3.14108 -0.00001 0.00008 -0.00042 -0.00034 -3.14142 D27 -3.14132 0.00000 -0.00010 -0.00001 -0.00012 -3.14143 D28 0.00043 0.00000 -0.00009 -0.00014 -0.00023 0.00020 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14144 0.00000 0.00001 -0.00013 -0.00011 -3.14155 D31 3.14144 0.00000 -0.00001 0.00013 0.00012 3.14155 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00036 0.00001 -0.00007 0.00030 0.00023 -0.00013 D34 3.14132 0.00000 0.00010 0.00001 0.00012 3.14143 D35 3.14108 0.00001 -0.00008 0.00042 0.00034 3.14142 D36 -0.00043 0.00000 0.00009 0.00014 0.00023 -0.00020 D37 -0.00231 0.00001 0.00209 0.00007 0.00216 -0.00015 D38 1.98966 0.00001 0.00191 0.00010 0.00202 1.99167 D39 -1.99402 0.00000 0.00187 0.00002 0.00189 -1.99214 D40 -2.12387 0.00000 0.00229 -0.00016 0.00213 -2.12174 D41 -0.13189 -0.00001 0.00211 -0.00013 0.00198 -0.12991 D42 2.16761 -0.00001 0.00207 -0.00021 0.00185 2.16946 D43 2.11917 0.00002 0.00243 0.00010 0.00253 2.12170 D44 -2.17204 0.00001 0.00225 0.00013 0.00238 -2.16966 D45 0.12746 0.00000 0.00221 0.00004 0.00225 0.12971 D46 0.00231 -0.00001 -0.00209 -0.00007 -0.00216 0.00015 D47 -1.98968 0.00000 -0.00191 -0.00006 -0.00197 -1.99166 D48 1.99404 0.00000 -0.00187 -0.00006 -0.00193 1.99212 D49 2.12388 0.00000 -0.00229 0.00013 -0.00215 2.12173 D50 0.13188 0.00001 -0.00211 0.00014 -0.00197 0.12992 D51 -2.16757 0.00001 -0.00206 0.00014 -0.00192 -2.16949 D52 -2.11919 -0.00001 -0.00243 -0.00007 -0.00250 -2.12169 D53 2.17200 0.00000 -0.00225 -0.00005 -0.00231 2.16969 D54 -0.12746 0.00000 -0.00221 -0.00006 -0.00226 -0.12972 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004266 0.001800 NO RMS Displacement 0.001158 0.001200 YES Predicted change in Energy=-2.058537D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664458 -0.709571 -0.210292 2 6 0 0.664668 0.709722 -0.209736 3 6 0 1.862922 1.408812 -0.082411 4 6 0 3.064845 0.697471 0.044932 5 6 0 3.064642 -0.698208 0.044385 6 6 0 1.862512 -1.409102 -0.083515 7 6 0 -0.674387 -1.349167 -0.352569 8 6 0 -0.673994 1.349802 -0.351514 9 1 0 1.868553 2.497232 -0.081556 10 1 0 4.003096 1.242030 0.144790 11 1 0 4.002735 -1.243117 0.143817 12 1 0 1.867830 -2.497524 -0.083511 13 1 0 -0.714927 -2.018240 -1.237282 14 1 0 -0.714337 2.019581 -1.235706 15 16 0 -1.827701 0.000489 -0.474605 16 8 0 -2.427433 0.001059 -1.790799 17 8 0 -2.690851 0.000128 0.686036 18 1 0 -0.899161 2.018894 0.504866 19 1 0 -0.899749 -2.018860 0.503284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419293 0.000000 3 C 2.437255 1.393108 0.000000 4 C 2.794059 2.413681 1.402441 0.000000 5 C 2.413684 2.794051 2.428938 1.395679 0.000000 6 C 1.393108 2.437248 2.817914 2.428941 1.402443 7 C 1.490581 2.460182 3.757308 4.281190 3.815974 8 C 2.460166 1.490577 2.551831 3.815970 4.281178 9 H 3.427827 2.158926 1.088435 2.164775 3.414283 10 H 3.883469 3.399138 2.158653 1.089417 2.157614 11 H 3.399140 3.883461 3.415070 2.157613 1.089417 12 H 2.158924 3.427821 3.906339 3.414284 2.164776 13 H 2.161025 3.225044 4.441139 4.827612 4.203605 14 H 3.225031 2.161019 2.888839 4.203597 4.827598 15 S 2.604785 2.604817 3.969620 4.969176 4.969160 16 O 3.544403 3.544440 4.827784 5.832668 5.832647 17 O 3.544739 3.544776 4.828224 5.833124 5.833103 18 H 3.225039 2.161052 2.888978 4.203694 4.827672 19 H 2.161058 3.225052 4.441207 4.827685 4.203701 6 7 8 9 10 6 C 0.000000 7 C 2.551830 0.000000 8 C 3.757292 2.698969 0.000000 9 H 3.906339 4.618958 2.802502 0.000000 10 H 3.415073 5.370336 4.704583 2.486571 0.000000 11 H 2.158653 4.704584 5.370324 4.312277 2.485146 12 H 1.088435 2.802495 4.618940 4.994756 4.312278 13 H 2.888844 1.109963 3.482810 5.329123 5.899086 14 H 4.441122 3.482814 1.109967 2.869065 4.976397 15 S 3.969581 1.779494 1.779560 4.477779 5.993602 16 O 4.827733 2.639088 2.639166 5.254321 6.829218 17 O 4.828173 2.639210 2.639288 5.254797 6.829655 18 H 4.441192 3.482752 1.109852 2.869309 4.976474 19 H 2.888983 1.109848 3.482747 5.329223 5.899136 11 12 13 14 15 11 H 0.000000 12 H 2.486571 0.000000 13 H 4.976403 2.869065 0.000000 14 H 5.899072 5.329107 4.037822 0.000000 15 S 5.993579 4.477720 2.428005 2.428083 0.000000 16 O 6.829185 5.254239 2.704926 2.705043 1.446390 17 O 6.829623 5.254716 3.417197 3.417293 1.446415 18 H 5.899123 5.329208 4.400849 1.750357 2.428067 19 H 4.976479 2.869310 1.750351 4.400849 2.427990 16 17 18 19 16 O 0.000000 17 O 2.490803 0.000000 18 H 3.417214 2.705253 0.000000 19 H 3.417120 2.705135 4.037755 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 0.698702 -0.709635 0.000079 2 6 0 0.698733 0.709658 0.000079 3 6 0 1.903616 1.408949 -0.000031 4 6 0 3.112385 0.697810 0.000017 5 6 0 3.112358 -0.697869 0.000016 6 6 0 1.903562 -1.408965 -0.000032 7 6 0 -0.647575 -1.349456 0.000135 8 6 0 -0.647523 1.349514 0.000134 9 1 0 1.909124 2.497370 -0.000182 10 1 0 4.055843 1.242526 0.000092 11 1 0 4.055796 -1.242621 0.000091 12 1 0 1.909031 -2.497386 -0.000183 13 1 0 -0.781149 -2.018878 -0.875108 14 1 0 -0.781069 2.018944 -0.875112 15 16 0 -1.807553 0.000007 -0.000004 16 8 0 -2.542845 -0.000011 -1.245552 17 8 0 -2.543389 -0.000011 1.245251 18 1 0 -0.781162 2.018911 0.875245 19 1 0 -0.781241 -2.018843 0.875244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276037 0.6758146 0.5999692 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 340.9530660868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\CHELETROPIC IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000080 0.000009 Ang= -0.01 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) = -0.101645155645 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9971 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 -0.000052382 0.000053324 -0.000003146 2 6 -0.000057262 -0.000055187 -0.000003722 3 6 0.000062184 0.000012396 0.000006716 4 6 -0.000025748 0.000056713 -0.000000343 5 6 -0.000026180 -0.000057317 -0.000000464 6 6 0.000063071 -0.000012956 0.000006817 7 6 0.000032374 0.000010499 -0.000037736 8 6 0.000015721 -0.000021065 -0.000039558 9 1 -0.000007895 -0.000003232 0.000003276 10 1 0.000004515 -0.000005131 -0.000002659 11 1 0.000004429 0.000005019 -0.000002657 12 1 -0.000007607 0.000003000 0.000003308 13 1 -0.000006685 0.000002051 0.000008566 14 1 -0.000009576 -0.000006795 0.000011709 15 16 0.000055044 0.000017029 0.000019131 16 8 -0.000020790 0.000003194 -0.000044479 17 8 -0.000004543 0.000003189 0.000020947 18 1 -0.000010415 0.000017889 0.000025344 19 1 -0.000008255 -0.000022621 0.000028949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063071 RMS 0.000027342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049097 RMS 0.000011906 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -2.18D-07 DEPred=-2.06D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.05D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.01264 0.01332 0.01693 0.01962 Eigenvalues --- 0.02011 0.02098 0.02124 0.02137 0.02537 Eigenvalues --- 0.03029 0.04382 0.05592 0.05764 0.06101 Eigenvalues --- 0.08138 0.08161 0.08769 0.08968 0.09099 Eigenvalues --- 0.10274 0.11592 0.13355 0.13912 0.16000 Eigenvalues --- 0.16000 0.16039 0.21255 0.22000 0.22346 Eigenvalues --- 0.24061 0.24166 0.24666 0.27927 0.34352 Eigenvalues --- 0.34753 0.34909 0.34967 0.34995 0.35041 Eigenvalues --- 0.35102 0.35318 0.36525 0.39281 0.40752 Eigenvalues --- 0.41345 0.44184 0.46609 0.52317 0.94430 Eigenvalues --- 0.99236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.65945590D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20538 -0.19075 -0.03606 0.02981 -0.00839 Iteration 1 RMS(Cart)= 0.00016985 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68208 -0.00003 -0.00006 -0.00007 -0.00014 2.68194 R2 2.63259 0.00004 0.00002 0.00013 0.00015 2.63274 R3 2.81679 -0.00002 -0.00002 -0.00004 -0.00006 2.81673 R4 2.63259 0.00004 0.00002 0.00013 0.00015 2.63274 R5 2.81678 -0.00001 -0.00002 -0.00002 -0.00004 2.81674 R6 2.65023 -0.00002 -0.00006 -0.00005 -0.00011 2.65012 R7 2.05684 0.00000 -0.00001 0.00000 -0.00001 2.05683 R8 2.63745 0.00004 0.00003 0.00012 0.00016 2.63761 R9 2.05870 0.00000 -0.00001 0.00001 0.00000 2.05870 R10 2.65023 -0.00003 -0.00006 -0.00006 -0.00011 2.65012 R11 2.05870 0.00000 -0.00001 0.00001 0.00000 2.05870 R12 2.05684 0.00000 -0.00001 0.00000 -0.00001 2.05683 R13 2.09753 -0.00001 0.00002 -0.00002 0.00000 2.09753 R14 3.36276 0.00000 -0.00008 0.00017 0.00009 3.36284 R15 2.09731 0.00004 0.00000 0.00008 0.00009 2.09739 R16 2.09753 -0.00001 0.00002 -0.00004 -0.00001 2.09752 R17 3.36288 -0.00003 -0.00004 -0.00014 -0.00017 3.36271 R18 2.09732 0.00003 0.00001 0.00006 0.00007 2.09739 R19 2.73328 0.00005 0.00000 0.00003 0.00003 2.73331 R20 2.73333 0.00002 -0.00001 0.00002 0.00001 2.73333 A1 2.09668 0.00000 0.00001 0.00001 0.00002 2.09670 A2 2.01447 0.00001 0.00001 0.00001 0.00002 2.01449 A3 2.17204 -0.00001 -0.00002 -0.00003 -0.00004 2.17199 A4 2.09669 0.00000 0.00001 -0.00001 0.00000 2.09669 A5 2.01446 0.00001 0.00000 0.00005 0.00005 2.01451 A6 2.17204 -0.00001 -0.00001 -0.00004 -0.00006 2.17199 A7 2.08394 0.00000 -0.00002 0.00000 -0.00002 2.08392 A8 2.10173 -0.00001 0.00000 -0.00007 -0.00008 2.10165 A9 2.09752 0.00001 0.00002 0.00007 0.00009 2.09761 A10 2.10256 0.00000 0.00001 0.00000 0.00001 2.10257 A11 2.08620 0.00001 0.00002 0.00007 0.00009 2.08629 A12 2.09442 -0.00001 -0.00003 -0.00007 -0.00010 2.09433 A13 2.10256 0.00000 0.00001 0.00000 0.00000 2.10257 A14 2.09442 -0.00001 -0.00003 -0.00006 -0.00009 2.09433 A15 2.08620 0.00001 0.00002 0.00007 0.00009 2.08629 A16 2.08394 0.00000 -0.00002 -0.00001 -0.00002 2.08392 A17 2.10172 -0.00001 0.00000 -0.00007 -0.00007 2.10165 A18 2.09752 0.00001 0.00002 0.00007 0.00009 2.09761 A19 1.94716 0.00001 0.00003 0.00007 0.00010 1.94725 A20 1.83717 -0.00001 0.00000 -0.00007 -0.00008 1.83710 A21 1.94733 0.00000 0.00007 -0.00003 0.00004 1.94737 A22 1.95935 0.00000 -0.00001 0.00004 0.00002 1.95937 A23 1.81678 0.00000 -0.00006 -0.00001 -0.00007 1.81670 A24 1.95944 0.00000 -0.00001 0.00001 0.00000 1.95944 A25 1.94715 0.00001 0.00003 0.00008 0.00011 1.94726 A26 1.83715 -0.00001 -0.00001 -0.00002 -0.00003 1.83712 A27 1.94732 0.00000 0.00006 -0.00001 0.00006 1.94738 A28 1.95937 0.00000 -0.00001 -0.00001 -0.00002 1.95935 A29 1.81678 0.00000 -0.00006 -0.00001 -0.00007 1.81670 A30 1.95946 0.00000 0.00000 -0.00004 -0.00004 1.95942 A31 1.72152 0.00001 0.00002 0.00002 0.00003 1.72156 A32 1.90862 0.00000 -0.00002 0.00005 0.00004 1.90866 A33 1.90874 0.00000 0.00002 -0.00002 0.00000 1.90874 A34 1.90865 0.00000 -0.00001 -0.00001 -0.00001 1.90864 A35 1.90876 -0.00001 0.00003 -0.00007 -0.00005 1.90871 A36 2.07460 0.00000 -0.00003 0.00003 -0.00001 2.07459 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14154 0.00000 -0.00002 0.00001 -0.00001 3.14154 D3 -3.14154 0.00000 0.00002 -0.00001 0.00001 -3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00013 0.00000 -0.00005 -0.00005 -0.00010 0.00003 D6 -3.14143 0.00000 -0.00007 -0.00007 -0.00014 -3.14157 D7 -3.14152 0.00000 -0.00007 -0.00004 -0.00011 3.14156 D8 0.00011 0.00000 -0.00009 -0.00005 -0.00015 -0.00004 D9 2.12961 0.00000 -0.00026 0.00009 -0.00018 2.12944 D10 0.00011 0.00000 -0.00026 0.00005 -0.00021 -0.00010 D11 -2.12960 0.00000 -0.00028 0.00010 -0.00018 -2.12979 D12 -1.01193 0.00000 -0.00024 0.00007 -0.00017 -1.01210 D13 -3.14143 0.00000 -0.00024 0.00004 -0.00020 3.14155 D14 1.01204 0.00000 -0.00026 0.00009 -0.00018 1.01187 D15 -0.00013 0.00000 0.00005 0.00005 0.00010 -0.00003 D16 3.14143 0.00000 0.00007 0.00007 0.00014 3.14157 D17 3.14152 0.00000 0.00007 0.00004 0.00011 -3.14156 D18 -0.00010 0.00000 0.00009 0.00005 0.00015 0.00004 D19 -2.12962 0.00000 0.00026 -0.00007 0.00019 -2.12943 D20 -0.00011 0.00000 0.00026 -0.00005 0.00021 0.00010 D21 2.12961 0.00000 0.00028 -0.00011 0.00017 2.12978 D22 1.01192 0.00000 0.00024 -0.00006 0.00018 1.01210 D23 3.14143 0.00000 0.00024 -0.00004 0.00020 -3.14155 D24 -1.01203 0.00000 0.00026 -0.00010 0.00016 -1.01187 D25 0.00013 0.00000 -0.00005 -0.00005 -0.00010 0.00003 D26 -3.14142 0.00000 -0.00007 -0.00006 -0.00013 -3.14155 D27 -3.14143 0.00000 -0.00007 -0.00007 -0.00014 -3.14157 D28 0.00020 0.00000 -0.00008 -0.00008 -0.00016 0.00004 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14155 0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D31 3.14155 0.00000 0.00001 0.00001 0.00002 3.14158 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00013 0.00000 0.00005 0.00005 0.00010 -0.00003 D34 3.14143 0.00000 0.00007 0.00007 0.00014 3.14157 D35 3.14142 0.00000 0.00007 0.00006 0.00013 3.14155 D36 -0.00020 0.00000 0.00008 0.00008 0.00016 -0.00004 D37 -0.00015 0.00000 0.00036 -0.00007 0.00029 0.00014 D38 1.99167 0.00000 0.00035 -0.00005 0.00030 1.99198 D39 -1.99214 0.00001 0.00031 0.00001 0.00032 -1.99182 D40 -2.12174 0.00000 0.00033 -0.00013 0.00021 -2.12153 D41 -0.12991 0.00000 0.00033 -0.00011 0.00022 -0.12969 D42 2.16946 0.00000 0.00029 -0.00005 0.00024 2.16970 D43 2.12170 0.00000 0.00043 -0.00014 0.00029 2.12199 D44 -2.16966 0.00000 0.00043 -0.00012 0.00030 -2.16936 D45 0.12971 0.00000 0.00039 -0.00006 0.00032 0.13003 D46 0.00015 0.00000 -0.00036 0.00007 -0.00029 -0.00014 D47 -1.99166 -0.00001 -0.00035 0.00001 -0.00034 -1.99200 D48 1.99212 0.00000 -0.00032 0.00003 -0.00028 1.99183 D49 2.12173 0.00001 -0.00034 0.00016 -0.00018 2.12154 D50 0.12992 0.00000 -0.00033 0.00009 -0.00023 0.12969 D51 -2.16949 0.00000 -0.00030 0.00012 -0.00018 -2.16967 D52 -2.12169 0.00000 -0.00043 0.00011 -0.00031 -2.12200 D53 2.16969 0.00000 -0.00042 0.00005 -0.00036 2.16933 D54 -0.12972 0.00000 -0.00039 0.00008 -0.00031 -0.13003 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-2.948410D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3957 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,19) 1.1098 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7796 -DE/DX = 0.0 ! ! R18 R(8,18) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1307 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4207 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4486 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1313 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4198 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4489 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4009 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.42 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.179 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4679 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5305 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0016 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.468 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0015 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5305 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4011 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4199 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.179 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5639 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2624 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5737 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2625 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0937 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2678 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5634 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2612 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.5733 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2636 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0936 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2689 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6359 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3561 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3625 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3574 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3638 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8657 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9971 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9972 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0075 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9908 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0043 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.006 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0179 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0063 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0173 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9791 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 180.0093 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9857 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0074 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.9908 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -180.0043 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.006 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0181 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0062 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0177 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9789 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -180.0092 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9853 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0075 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9903 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.9908 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0114 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.9978 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9977 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0075 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.9908 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.9903 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0114 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.0086 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1146 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.141 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5667 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4435 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.3009 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 121.5644 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -124.3124 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 7.432 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.0086 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1136 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.14 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.566 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4438 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.3027 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.5638 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 124.314 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) -7.4324 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664458 -0.709571 -0.210292 2 6 0 0.664668 0.709722 -0.209736 3 6 0 1.862922 1.408812 -0.082411 4 6 0 3.064845 0.697471 0.044932 5 6 0 3.064642 -0.698208 0.044385 6 6 0 1.862512 -1.409102 -0.083515 7 6 0 -0.674387 -1.349167 -0.352569 8 6 0 -0.673994 1.349802 -0.351514 9 1 0 1.868553 2.497232 -0.081556 10 1 0 4.003096 1.242030 0.144790 11 1 0 4.002735 -1.243117 0.143817 12 1 0 1.867830 -2.497524 -0.083511 13 1 0 -0.714927 -2.018240 -1.237282 14 1 0 -0.714337 2.019581 -1.235706 15 16 0 -1.827701 0.000489 -0.474605 16 8 0 -2.427433 0.001059 -1.790799 17 8 0 -2.690851 0.000128 0.686036 18 1 0 -0.899161 2.018894 0.504866 19 1 0 -0.899749 -2.018860 0.503284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419293 0.000000 3 C 2.437255 1.393108 0.000000 4 C 2.794059 2.413681 1.402441 0.000000 5 C 2.413684 2.794051 2.428938 1.395679 0.000000 6 C 1.393108 2.437248 2.817914 2.428941 1.402443 7 C 1.490581 2.460182 3.757308 4.281190 3.815974 8 C 2.460166 1.490577 2.551831 3.815970 4.281178 9 H 3.427827 2.158926 1.088435 2.164775 3.414283 10 H 3.883469 3.399138 2.158653 1.089417 2.157614 11 H 3.399140 3.883461 3.415070 2.157613 1.089417 12 H 2.158924 3.427821 3.906339 3.414284 2.164776 13 H 2.161025 3.225044 4.441139 4.827612 4.203605 14 H 3.225031 2.161019 2.888839 4.203597 4.827598 15 S 2.604785 2.604817 3.969620 4.969176 4.969160 16 O 3.544403 3.544440 4.827784 5.832668 5.832647 17 O 3.544739 3.544776 4.828224 5.833124 5.833103 18 H 3.225039 2.161052 2.888978 4.203694 4.827672 19 H 2.161058 3.225052 4.441207 4.827685 4.203701 6 7 8 9 10 6 C 0.000000 7 C 2.551830 0.000000 8 C 3.757292 2.698969 0.000000 9 H 3.906339 4.618958 2.802502 0.000000 10 H 3.415073 5.370336 4.704583 2.486571 0.000000 11 H 2.158653 4.704584 5.370324 4.312277 2.485146 12 H 1.088435 2.802495 4.618940 4.994756 4.312278 13 H 2.888844 1.109963 3.482810 5.329123 5.899086 14 H 4.441122 3.482814 1.109967 2.869065 4.976397 15 S 3.969581 1.779494 1.779560 4.477779 5.993602 16 O 4.827733 2.639088 2.639166 5.254321 6.829218 17 O 4.828173 2.639210 2.639288 5.254797 6.829655 18 H 4.441192 3.482752 1.109852 2.869309 4.976474 19 H 2.888983 1.109848 3.482747 5.329223 5.899136 11 12 13 14 15 11 H 0.000000 12 H 2.486571 0.000000 13 H 4.976403 2.869065 0.000000 14 H 5.899072 5.329107 4.037822 0.000000 15 S 5.993579 4.477720 2.428005 2.428083 0.000000 16 O 6.829185 5.254239 2.704926 2.705043 1.446390 17 O 6.829623 5.254716 3.417197 3.417293 1.446415 18 H 5.899123 5.329208 4.400849 1.750357 2.428067 19 H 4.976479 2.869310 1.750351 4.400849 2.427990 16 17 18 19 16 O 0.000000 17 O 2.490803 0.000000 18 H 3.417214 2.705253 0.000000 19 H 3.417120 2.705135 4.037755 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 0.698702 -0.709635 0.000079 2 6 0 0.698733 0.709658 0.000079 3 6 0 1.903616 1.408949 -0.000031 4 6 0 3.112385 0.697810 0.000017 5 6 0 3.112358 -0.697869 0.000016 6 6 0 1.903562 -1.408965 -0.000032 7 6 0 -0.647575 -1.349456 0.000135 8 6 0 -0.647523 1.349514 0.000134 9 1 0 1.909124 2.497370 -0.000182 10 1 0 4.055843 1.242526 0.000092 11 1 0 4.055796 -1.242621 0.000091 12 1 0 1.909031 -2.497386 -0.000183 13 1 0 -0.781149 -2.018878 -0.875108 14 1 0 -0.781069 2.018944 -0.875112 15 16 0 -1.807553 0.000007 -0.000004 16 8 0 -2.542845 -0.000011 -1.245552 17 8 0 -2.543389 -0.000011 1.245251 18 1 0 -0.781162 2.018911 0.875245 19 1 0 -0.781241 -2.018843 0.875244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276037 0.6758146 0.5999692 ********************************************************************** 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 -- -1.17794 -1.11936 -1.04472 -1.03176 -0.99817 Alpha occ. eigenvalues -- -0.91462 -0.89283 -0.79309 -0.76059 -0.72277 Alpha occ. eigenvalues -- -0.64534 -0.59843 -0.59574 -0.59534 -0.55560 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53412 -0.52355 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47607 -0.45928 -0.43303 -0.42817 Alpha occ. eigenvalues -- -0.42114 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02410 0.07692 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13876 0.14557 Alpha virt. eigenvalues -- 0.15939 0.16284 0.16478 0.16963 0.17226 Alpha virt. eigenvalues -- 0.17727 0.18793 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32224 0.32733 Alpha virt. eigenvalues -- 0.32962 0.34538 0.36207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956937 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956934 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169692 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137207 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169688 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797133 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797115 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842471 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842471 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772866 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772874 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555547 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924184 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924167 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772900 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772891 Mulliken charges: 1 1 C 0.043063 2 C 0.043066 3 C -0.169692 4 C -0.137207 5 C -0.137211 6 C -0.169688 7 C -0.797133 8 C -0.797115 9 H 0.157529 10 H 0.151144 11 H 0.151145 12 H 0.157529 13 H 0.227134 14 H 0.227126 15 S 2.444453 16 O -0.924184 17 O -0.924167 18 H 0.227100 19 H 0.227109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043063 2 C 0.043066 3 C -0.012163 4 C 0.013937 5 C 0.013933 6 C -0.012159 7 C -0.342890 8 C -0.342889 15 S 2.444453 16 O -0.924184 17 O -0.924167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5819 Y= 0.0000 Z= 0.0005 Tot= 5.5819 N-N= 3.409530660868D+02 E-N=-6.097478973303D+02 KE=-3.445643319470D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|LCL114|25-Nov-20 16|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.6644583892,-0.7095711231,-0.2102916935|C,0.6646 679331,0.7097220853,-0.209735742|C,1.8629217056,1.4088116372,-0.082411 096|C,3.0648452486,0.6974709303,0.0449320429|C,3.0646421414,-0.6982081 485,0.0443854323|C,1.8625122579,-1.4091022048,-0.0835145738|C,-0.67438 65659,-1.3491673041,-0.3525694698|C,-0.6739943998,1.3498016292,-0.3515 138541|H,1.8685529648,2.4972315374,-0.0815557208|H,4.0030957644,1.2420 297063,0.1447902127|H,4.002735003,-1.2431165626,0.143816776|H,1.867829 8189,-2.4975238324,-0.0835113189|H,-0.7149270152,-2.0182400046,-1.2372 819261|H,-0.7143374168,2.0195811505,-1.2357058293|S,-1.8277012313,0.00 04891091,-0.4746049586|O,-2.42743309,0.0010590049,-1.790798968|O,-2.69 08510177,0.0001280238,0.6860359442|H,-0.899160623,2.0188943875,0.50486 572|H,-0.8997488671,-2.0188600215,0.5032840227||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.1016452|RMSD=4.230e-009|RMSF=2.734e-005|Dipole=2.18 38213,-0.0003542,0.2319541|PG=C01 [X(C8H8O2S1)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 16:55:55 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\CHELETROPIC IRC Product 21.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6644583892,-0.7095711231,-0.2102916935 C,0,0.6646679331,0.7097220853,-0.209735742 C,0,1.8629217056,1.4088116372,-0.082411096 C,0,3.0648452486,0.6974709303,0.0449320429 C,0,3.0646421414,-0.6982081485,0.0443854323 C,0,1.8625122579,-1.4091022048,-0.0835145738 C,0,-0.6743865659,-1.3491673041,-0.3525694698 C,0,-0.6739943998,1.3498016292,-0.3515138541 H,0,1.8685529648,2.4972315374,-0.0815557208 H,0,4.0030957644,1.2420297063,0.1447902127 H,0,4.002735003,-1.2431165626,0.143816776 H,0,1.8678298189,-2.4975238324,-0.0835113189 H,0,-0.7149270152,-2.0182400046,-1.2372819261 H,0,-0.7143374168,2.0195811505,-1.2357058293 S,0,-1.8277012313,0.0004891091,-0.4746049586 O,0,-2.42743309,0.0010590049,-1.790798968 O,0,-2.6908510177,0.0001280238,0.6860359442 H,0,-0.899160623,2.0188943875,0.50486572 H,0,-0.8997488671,-2.0188600215,0.5032840227 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4024 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3957 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.1098 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7796 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1307 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4207 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4486 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1313 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4198 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4489 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4009 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.42 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.179 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4679 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5305 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0016 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.468 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.0015 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5305 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4011 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4199 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.179 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5639 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2624 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.5737 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2625 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 104.0937 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 112.2678 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5634 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2612 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 111.5733 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2636 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 104.0936 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 112.2689 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6359 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3561 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3625 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3574 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3638 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8657 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9971 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9972 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0075 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9908 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9957 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.006 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0179 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 0.0063 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -122.0173 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9791 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -179.9907 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 57.9857 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0074 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.9908 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9957 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.006 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0181 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -0.0062 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 122.0177 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9789 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 179.9908 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -57.9853 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0075 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9903 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9908 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0114 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.9978 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9977 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0075 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9908 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.9903 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0114 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -0.0086 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 114.1146 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -114.141 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5667 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -7.4435 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 124.3009 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.5644 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -124.3124 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 7.432 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 0.0086 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -114.1136 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 114.14 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.566 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 7.4438 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -124.3027 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.5638 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 124.314 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -7.4324 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 0.664458 -0.709571 -0.210292 2 6 0 0.664668 0.709722 -0.209736 3 6 0 1.862922 1.408812 -0.082411 4 6 0 3.064845 0.697471 0.044932 5 6 0 3.064642 -0.698208 0.044385 6 6 0 1.862512 -1.409102 -0.083515 7 6 0 -0.674387 -1.349167 -0.352569 8 6 0 -0.673994 1.349802 -0.351514 9 1 0 1.868553 2.497232 -0.081556 10 1 0 4.003096 1.242030 0.144790 11 1 0 4.002735 -1.243117 0.143817 12 1 0 1.867830 -2.497524 -0.083511 13 1 0 -0.714927 -2.018240 -1.237282 14 1 0 -0.714337 2.019581 -1.235706 15 16 0 -1.827701 0.000489 -0.474605 16 8 0 -2.427433 0.001059 -1.790799 17 8 0 -2.690851 0.000128 0.686036 18 1 0 -0.899161 2.018894 0.504866 19 1 0 -0.899749 -2.018860 0.503284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419293 0.000000 3 C 2.437255 1.393108 0.000000 4 C 2.794059 2.413681 1.402441 0.000000 5 C 2.413684 2.794051 2.428938 1.395679 0.000000 6 C 1.393108 2.437248 2.817914 2.428941 1.402443 7 C 1.490581 2.460182 3.757308 4.281190 3.815974 8 C 2.460166 1.490577 2.551831 3.815970 4.281178 9 H 3.427827 2.158926 1.088435 2.164775 3.414283 10 H 3.883469 3.399138 2.158653 1.089417 2.157614 11 H 3.399140 3.883461 3.415070 2.157613 1.089417 12 H 2.158924 3.427821 3.906339 3.414284 2.164776 13 H 2.161025 3.225044 4.441139 4.827612 4.203605 14 H 3.225031 2.161019 2.888839 4.203597 4.827598 15 S 2.604785 2.604817 3.969620 4.969176 4.969160 16 O 3.544403 3.544440 4.827784 5.832668 5.832647 17 O 3.544739 3.544776 4.828224 5.833124 5.833103 18 H 3.225039 2.161052 2.888978 4.203694 4.827672 19 H 2.161058 3.225052 4.441207 4.827685 4.203701 6 7 8 9 10 6 C 0.000000 7 C 2.551830 0.000000 8 C 3.757292 2.698969 0.000000 9 H 3.906339 4.618958 2.802502 0.000000 10 H 3.415073 5.370336 4.704583 2.486571 0.000000 11 H 2.158653 4.704584 5.370324 4.312277 2.485146 12 H 1.088435 2.802495 4.618940 4.994756 4.312278 13 H 2.888844 1.109963 3.482810 5.329123 5.899086 14 H 4.441122 3.482814 1.109967 2.869065 4.976397 15 S 3.969581 1.779494 1.779560 4.477779 5.993602 16 O 4.827733 2.639088 2.639166 5.254321 6.829218 17 O 4.828173 2.639210 2.639288 5.254797 6.829655 18 H 4.441192 3.482752 1.109852 2.869309 4.976474 19 H 2.888983 1.109848 3.482747 5.329223 5.899136 11 12 13 14 15 11 H 0.000000 12 H 2.486571 0.000000 13 H 4.976403 2.869065 0.000000 14 H 5.899072 5.329107 4.037822 0.000000 15 S 5.993579 4.477720 2.428005 2.428083 0.000000 16 O 6.829185 5.254239 2.704926 2.705043 1.446390 17 O 6.829623 5.254716 3.417197 3.417293 1.446415 18 H 5.899123 5.329208 4.400849 1.750357 2.428067 19 H 4.976479 2.869310 1.750351 4.400849 2.427990 16 17 18 19 16 O 0.000000 17 O 2.490803 0.000000 18 H 3.417214 2.705253 0.000000 19 H 3.417120 2.705135 4.037755 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 0.698702 -0.709635 0.000079 2 6 0 0.698733 0.709658 0.000079 3 6 0 1.903616 1.408949 -0.000031 4 6 0 3.112385 0.697810 0.000017 5 6 0 3.112358 -0.697869 0.000016 6 6 0 1.903562 -1.408965 -0.000032 7 6 0 -0.647575 -1.349456 0.000135 8 6 0 -0.647523 1.349514 0.000134 9 1 0 1.909124 2.497370 -0.000182 10 1 0 4.055843 1.242526 0.000092 11 1 0 4.055796 -1.242621 0.000091 12 1 0 1.909031 -2.497386 -0.000183 13 1 0 -0.781149 -2.018878 -0.875108 14 1 0 -0.781069 2.018944 -0.875112 15 16 0 -1.807553 0.000007 -0.000004 16 8 0 -2.542845 -0.000011 -1.245552 17 8 0 -2.543389 -0.000011 1.245251 18 1 0 -0.781162 2.018911 0.875245 19 1 0 -0.781241 -2.018843 0.875244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276037 0.6758146 0.5999692 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 340.9530660868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Cheletropic\CHELETROPIC IRC Product 21.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) = -0.101645155645 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17794 -1.11936 -1.04472 -1.03176 -0.99817 Alpha occ. eigenvalues -- -0.91462 -0.89283 -0.79309 -0.76059 -0.72277 Alpha occ. eigenvalues -- -0.64534 -0.59843 -0.59574 -0.59534 -0.55560 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53412 -0.52355 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47607 -0.45928 -0.43303 -0.42817 Alpha occ. eigenvalues -- -0.42114 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02410 0.07692 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13876 0.14557 Alpha virt. eigenvalues -- 0.15939 0.16284 0.16478 0.16963 0.17226 Alpha virt. eigenvalues -- 0.17727 0.18793 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32224 0.32733 Alpha virt. eigenvalues -- 0.32962 0.34538 0.36207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956937 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956934 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169692 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137207 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169688 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797133 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797115 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842471 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842471 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772866 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772874 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555547 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924184 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924167 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772900 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772891 Mulliken charges: 1 1 C 0.043063 2 C 0.043066 3 C -0.169692 4 C -0.137207 5 C -0.137211 6 C -0.169688 7 C -0.797133 8 C -0.797115 9 H 0.157529 10 H 0.151144 11 H 0.151145 12 H 0.157529 13 H 0.227134 14 H 0.227126 15 S 2.444453 16 O -0.924184 17 O -0.924167 18 H 0.227100 19 H 0.227109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043063 2 C 0.043066 3 C -0.012163 4 C 0.013937 5 C 0.013933 6 C -0.012159 7 C -0.342890 8 C -0.342889 15 S 2.444453 16 O -0.924184 17 O -0.924167 APT charges: 1 1 C 0.135154 2 C 0.135155 3 C -0.190131 4 C -0.187350 5 C -0.187367 6 C -0.190118 7 C -1.152613 8 C -1.152570 9 H 0.187817 10 H 0.190316 11 H 0.190316 12 H 0.187816 13 H 0.271832 14 H 0.271819 15 S 3.461691 16 O -1.257641 17 O -1.257672 18 H 0.271809 19 H 0.271822 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135154 2 C 0.135155 3 C -0.002313 4 C 0.002966 5 C 0.002949 6 C -0.002302 7 C -0.608959 8 C -0.608942 15 S 3.461691 16 O -1.257641 17 O -1.257672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5819 Y= 0.0000 Z= 0.0005 Tot= 5.5819 N-N= 3.409530660868D+02 E-N=-6.097478973256D+02 KE=-3.445643319978D+01 Exact polarizability: 112.852 0.001 89.448 -0.003 0.000 42.430 Approx polarizability: 83.515 0.001 79.034 -0.004 0.000 32.954 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 --- -4.0438 -1.5538 -0.1623 -0.0094 0.2955 1.0410 Low frequencies --- 51.4467 127.7450 230.4420 Diagonal vibrational polarizability: 47.8282984 41.0311501 109.2569579 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 -- 51.4466 127.7450 230.4420 Red. masses -- 5.0455 3.8450 3.5013 Frc consts -- 0.0079 0.0370 0.1095 IR Inten -- 7.7827 0.0000 12.2115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 18 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 19 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.3410 298.7353 299.2709 Red. masses -- 3.2577 10.8257 5.8773 Frc consts -- 0.1331 0.5692 0.3101 IR Inten -- 0.0000 13.1192 20.9404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.23 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.20 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.11 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.22 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.23 0.01 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.38 0.04 0.00 13 1 -0.03 -0.24 0.38 0.10 0.12 0.00 0.10 0.13 0.00 14 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 19 1 0.03 0.24 0.38 0.10 0.12 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.8658 403.9165 449.9937 Red. masses -- 2.6819 2.5581 6.7350 Frc consts -- 0.1668 0.2459 0.8035 IR Inten -- 7.9638 14.2559 151.2017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 14 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 19 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9646 495.8701 535.1802 Red. masses -- 2.3522 12.6020 6.0895 Frc consts -- 0.2869 1.8257 1.0276 IR Inten -- 0.0004 151.6752 0.4669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.28 -0.12 0.01 19 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9374 637.9285 796.5379 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 23.0016 0.0000 43.6944 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.10 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 18 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 19 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.9030 824.5854 850.0420 Red. masses -- 4.5350 5.8587 6.3752 Frc consts -- 1.7011 2.3470 2.7141 IR Inten -- 38.4519 12.0471 198.6458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 16 0.12 0.00 0.00 0.00 -0.05 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 19 20 21 A A A Frequencies -- 874.5991 885.0023 900.1585 Red. masses -- 1.4871 2.9399 1.8410 Frc consts -- 0.6702 1.3567 0.8789 IR Inten -- 0.0000 11.7909 61.8038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 19 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 22 23 24 A A A Frequencies -- 913.2196 956.4793 983.6216 Red. masses -- 1.4433 1.4839 1.6450 Frc consts -- 0.7092 0.7998 0.9377 IR Inten -- 0.0000 1.9792 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 19 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.5358 1036.0521 1052.3867 Red. masses -- 15.6119 1.2136 1.1908 Frc consts -- 9.7307 0.7675 0.7771 IR Inten -- 438.6915 93.1165 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 0.11 0.07 -0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 14 1 0.11 -0.07 -0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 15 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.12 -0.07 0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 19 1 0.12 0.07 0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 28 29 30 A A A Frequencies -- 1076.4482 1136.8731 1146.4283 Red. masses -- 3.4476 1.4855 1.5246 Frc consts -- 2.3537 1.1312 1.1806 IR Inten -- 76.6875 16.3114 7.7287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.17 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.17 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 19 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.7842 1204.2047 1209.0889 Red. masses -- 6.4001 1.1304 1.1624 Frc consts -- 5.3021 0.9658 1.0012 IR Inten -- 627.7449 130.6742 29.8966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.15 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.15 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 13 1 0.33 -0.26 0.09 0.18 -0.34 0.26 0.19 -0.35 0.27 14 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.35 0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.35 -0.27 19 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 0.19 -0.35 -0.27 34 35 36 A A A Frequencies -- 1219.2221 1232.4766 1246.3834 Red. masses -- 1.1973 1.2296 1.3696 Frc consts -- 1.0486 1.1005 1.2536 IR Inten -- 55.8446 119.4594 292.2763 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.26 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.40 -0.14 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 14 1 0.40 -0.15 -0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.39 -0.14 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 19 1 -0.40 -0.14 -0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 37 38 39 A A A Frequencies -- 1256.0702 1288.5959 1374.4124 Red. masses -- 1.9401 1.5767 3.9691 Frc consts -- 1.8035 1.5425 4.4175 IR Inten -- 51.9197 0.2329 57.9850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 19 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 40 41 42 A A A Frequencies -- 1498.2395 1519.0872 1642.2021 Red. masses -- 5.1493 5.5952 10.3432 Frc consts -- 6.8102 7.6073 16.4346 IR Inten -- 6.1907 78.3096 0.7674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.08 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 19 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 43 44 45 A A A Frequencies -- 1660.1556 2657.9533 2659.2573 Red. masses -- 11.3496 1.0841 1.0854 Frc consts -- 18.4301 4.5123 4.5221 IR Inten -- 2.6661 0.0253 326.2238 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 8 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.32 0.37 -0.07 -0.32 -0.38 14 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.38 -0.07 0.32 -0.37 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.02 0.03 0.07 -0.32 -0.38 0.07 -0.32 -0.37 19 1 0.03 -0.02 -0.03 -0.07 -0.32 0.37 0.07 0.32 -0.38 46 47 48 A A A Frequencies -- 2740.1506 2745.5052 2747.2092 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6444 4.6772 4.7537 IR Inten -- 265.7885 24.1056 4.5297 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 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.01 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 14 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 19 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.07 49 50 51 A A A Frequencies -- 2753.8322 2758.2897 2767.5538 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8063 4.8661 IR Inten -- 88.6599 331.5352 81.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 19 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.012732670.467833008.05643 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12131 0.03243 0.02879 Rotational constants (GHZ): 2.52760 0.67581 0.59997 Zero-point vibrational energy 357594.8 (Joules/Mol) 85.46721 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.02 183.80 331.55 378.89 429.81 (Kelvin) 430.58 467.41 581.14 647.44 654.59 713.45 770.00 844.47 917.84 1146.04 1148.00 1186.39 1223.02 1258.35 1273.32 1295.13 1313.92 1376.16 1415.21 1479.83 1490.65 1514.15 1548.77 1635.70 1649.45 1706.08 1732.58 1739.61 1754.19 1773.26 1793.27 1807.20 1854.00 1977.47 2155.63 2185.62 2362.76 2388.59 3824.20 3826.07 3942.46 3950.16 3952.62 3962.15 3968.56 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145234 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101640 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043589 Sum of electronic and thermal Enthalpies= 0.044533 Sum of electronic and thermal Free Energies= -0.000005 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.136 35.997 93.738 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.344 Vibration 1 0.596 1.977 4.761 Vibration 2 0.611 1.925 2.980 Vibration 3 0.652 1.794 1.876 Vibration 4 0.670 1.740 1.640 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.177425D-46 -46.750986 -107.648124 Total V=0 0.788570D+16 15.896840 36.603827 Vib (Bot) 0.241748D-60 -60.616636 -139.574963 Vib (Bot) 1 0.401763D+01 0.603970 1.390693 Vib (Bot) 2 0.159677D+01 0.203243 0.467984 Vib (Bot) 3 0.854533D+00 -0.068271 -0.157200 Vib (Bot) 4 0.736349D+00 -0.132916 -0.306051 Vib (Bot) 5 0.637059D+00 -0.195821 -0.450893 Vib (Bot) 6 0.635727D+00 -0.196729 -0.452985 Vib (Bot) 7 0.576955D+00 -0.238858 -0.549992 Vib (Bot) 8 0.440002D+00 -0.356546 -0.820976 Vib (Bot) 9 0.381090D+00 -0.418972 -0.964719 Vib (Bot) 10 0.375402D+00 -0.425504 -0.979758 Vib (Bot) 11 0.332657D+00 -0.478004 -1.100644 Vib (Bot) 12 0.297388D+00 -0.526677 -1.212718 Vib (Bot) 13 0.257816D+00 -0.588689 -1.355507 Vib (V=0) 0.107446D+03 2.031190 4.676988 Vib (V=0) 1 0.454863D+01 0.657880 1.514825 Vib (V=0) 2 0.217323D+01 0.337105 0.776212 Vib (V=0) 3 0.149006D+01 0.173205 0.398819 Vib (V=0) 4 0.139006D+01 0.143034 0.329348 Vib (V=0) 5 0.130984D+01 0.117219 0.269906 Vib (V=0) 6 0.130880D+01 0.116872 0.269107 Vib (V=0) 7 0.126346D+01 0.101563 0.233857 Vib (V=0) 8 0.116603D+01 0.066711 0.153608 Vib (V=0) 9 0.112867D+01 0.052568 0.121043 Vib (V=0) 10 0.112524D+01 0.051246 0.117997 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108176D+01 0.034129 0.078585 Vib (V=0) 13 0.106256D+01 0.026352 0.060677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857306D+06 5.933136 13.661551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052383 0.000053325 -0.000003148 2 6 -0.000057261 -0.000055187 -0.000003721 3 6 0.000062184 0.000012396 0.000006715 4 6 -0.000025748 0.000056713 -0.000000345 5 6 -0.000026180 -0.000057317 -0.000000463 6 6 0.000063071 -0.000012956 0.000006817 7 6 0.000032375 0.000010497 -0.000037735 8 6 0.000015722 -0.000021064 -0.000039558 9 1 -0.000007895 -0.000003232 0.000003276 10 1 0.000004515 -0.000005131 -0.000002658 11 1 0.000004429 0.000005019 -0.000002656 12 1 -0.000007607 0.000003000 0.000003308 13 1 -0.000006685 0.000002052 0.000008566 14 1 -0.000009575 -0.000006795 0.000011709 15 16 0.000055043 0.000017028 0.000019132 16 8 -0.000020790 0.000003195 -0.000044480 17 8 -0.000004544 0.000003189 0.000020947 18 1 -0.000010416 0.000017889 0.000025344 19 1 -0.000008255 -0.000022621 0.000028948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063071 RMS 0.000027342 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049097 RMS 0.000011906 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02617 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06201 0.06599 0.07698 0.07738 Eigenvalues --- 0.08943 0.09144 0.10737 0.10891 0.10960 Eigenvalues --- 0.10968 0.14916 0.15377 0.15466 0.16230 Eigenvalues --- 0.16735 0.21591 0.22425 0.24286 0.25034 Eigenvalues --- 0.25136 0.26293 0.26405 0.27466 0.28072 Eigenvalues --- 0.28309 0.28531 0.36959 0.39091 0.46352 Eigenvalues --- 0.46723 0.51613 0.52352 0.53771 0.54491 Eigenvalues --- 0.68763 Angle between quadratic step and forces= 51.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011983 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68208 -0.00003 0.00000 -0.00020 -0.00020 2.68187 R2 2.63259 0.00004 0.00000 0.00021 0.00021 2.63280 R3 2.81679 -0.00002 0.00000 -0.00005 -0.00005 2.81674 R4 2.63259 0.00004 0.00000 0.00021 0.00021 2.63280 R5 2.81678 -0.00001 0.00000 -0.00004 -0.00004 2.81674 R6 2.65023 -0.00002 0.00000 -0.00019 -0.00019 2.65004 R7 2.05684 0.00000 0.00000 -0.00001 -0.00001 2.05683 R8 2.63745 0.00004 0.00000 0.00022 0.00022 2.63767 R9 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65023 -0.00003 0.00000 -0.00019 -0.00019 2.65004 R11 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05684 0.00000 0.00000 -0.00001 -0.00001 2.05683 R13 2.09753 -0.00001 0.00000 -0.00006 -0.00006 2.09747 R14 3.36276 0.00000 0.00000 0.00003 0.00003 3.36278 R15 2.09731 0.00004 0.00000 0.00016 0.00016 2.09747 R16 2.09753 -0.00001 0.00000 -0.00006 -0.00006 2.09747 R17 3.36288 -0.00003 0.00000 -0.00010 -0.00010 3.36278 R18 2.09732 0.00003 0.00000 0.00015 0.00015 2.09747 R19 2.73328 0.00005 0.00000 0.00010 0.00010 2.73338 R20 2.73333 0.00002 0.00000 0.00005 0.00005 2.73338 A1 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A2 2.01447 0.00001 0.00000 0.00005 0.00005 2.01453 A3 2.17204 -0.00001 0.00000 -0.00007 -0.00007 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01446 0.00001 0.00000 0.00007 0.00007 2.01453 A6 2.17204 -0.00001 0.00000 -0.00007 -0.00007 2.17197 A7 2.08394 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10173 -0.00001 0.00000 -0.00014 -0.00014 2.10158 A9 2.09752 0.00001 0.00000 0.00016 0.00016 2.09768 A10 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A11 2.08620 0.00001 0.00000 0.00014 0.00014 2.08634 A12 2.09442 -0.00001 0.00000 -0.00015 -0.00015 2.09428 A13 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A14 2.09442 -0.00001 0.00000 -0.00014 -0.00014 2.09428 A15 2.08620 0.00001 0.00000 0.00014 0.00014 2.08634 A16 2.08394 0.00000 0.00000 -0.00002 -0.00002 2.08393 A17 2.10172 -0.00001 0.00000 -0.00014 -0.00014 2.10158 A18 2.09752 0.00001 0.00000 0.00016 0.00016 2.09768 A19 1.94716 0.00001 0.00000 0.00016 0.00016 1.94732 A20 1.83717 -0.00001 0.00000 -0.00010 -0.00010 1.83707 A21 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94732 A22 1.95935 0.00000 0.00000 0.00004 0.00004 1.95940 A23 1.81678 0.00000 0.00000 -0.00004 -0.00004 1.81673 A24 1.95944 0.00000 0.00000 -0.00005 -0.00005 1.95940 A25 1.94715 0.00001 0.00000 0.00017 0.00017 1.94732 A26 1.83715 -0.00001 0.00000 -0.00008 -0.00008 1.83707 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.95937 0.00000 0.00000 0.00003 0.00003 1.95940 A29 1.81678 0.00000 0.00000 -0.00004 -0.00004 1.81673 A30 1.95946 0.00000 0.00000 -0.00007 -0.00007 1.95940 A31 1.72152 0.00001 0.00000 0.00006 0.00006 1.72158 A32 1.90862 0.00000 0.00000 0.00005 0.00005 1.90867 A33 1.90874 0.00000 0.00000 -0.00006 -0.00006 1.90867 A34 1.90865 0.00000 0.00000 0.00002 0.00002 1.90867 A35 1.90876 -0.00001 0.00000 -0.00009 -0.00009 1.90867 A36 2.07460 0.00000 0.00000 0.00003 0.00003 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D3 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D6 -3.14143 0.00000 0.00000 -0.00016 -0.00016 -3.14159 D7 -3.14152 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D8 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D9 2.12961 0.00000 0.00000 -0.00003 -0.00003 2.12959 D10 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D11 -2.12960 0.00000 0.00000 0.00002 0.00002 -2.12959 D12 -1.01193 0.00000 0.00000 -0.00008 -0.00008 -1.01201 D13 -3.14143 0.00000 0.00000 -0.00016 -0.00016 3.14159 D14 1.01204 0.00000 0.00000 -0.00004 -0.00004 1.01201 D15 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D16 3.14143 0.00000 0.00000 0.00016 0.00016 -3.14159 D17 3.14152 0.00000 0.00000 0.00007 0.00007 -3.14159 D18 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D19 -2.12962 0.00000 0.00000 0.00003 0.00003 -2.12959 D20 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D21 2.12961 0.00000 0.00000 -0.00002 -0.00002 2.12959 D22 1.01192 0.00000 0.00000 0.00008 0.00008 1.01201 D23 3.14143 0.00000 0.00000 0.00016 0.00016 -3.14159 D24 -1.01203 0.00000 0.00000 0.00003 0.00003 -1.01201 D25 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D26 -3.14142 0.00000 0.00000 -0.00017 -0.00017 3.14159 D27 -3.14143 0.00000 0.00000 -0.00016 -0.00016 3.14159 D28 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D31 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D34 3.14143 0.00000 0.00000 0.00016 0.00016 -3.14159 D35 3.14142 0.00000 0.00000 0.00017 0.00017 -3.14159 D36 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D37 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D38 1.99167 0.00000 0.00000 0.00022 0.00022 1.99189 D39 -1.99214 0.00001 0.00000 0.00024 0.00024 -1.99189 D40 -2.12174 0.00000 0.00000 -0.00001 -0.00001 -2.12175 D41 -0.12991 0.00000 0.00000 0.00006 0.00006 -0.12985 D42 2.16946 0.00000 0.00000 0.00008 0.00008 2.16954 D43 2.12170 0.00000 0.00000 0.00005 0.00005 2.12175 D44 -2.16966 0.00000 0.00000 0.00012 0.00012 -2.16954 D45 0.12971 0.00000 0.00000 0.00014 0.00014 0.12985 D46 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D47 -1.99166 -0.00001 0.00000 -0.00024 -0.00024 -1.99189 D48 1.99212 0.00000 0.00000 -0.00022 -0.00022 1.99189 D49 2.12173 0.00001 0.00000 0.00002 0.00002 2.12175 D50 0.12992 0.00000 0.00000 -0.00007 -0.00007 0.12985 D51 -2.16949 0.00000 0.00000 -0.00005 -0.00005 -2.16954 D52 -2.12169 0.00000 0.00000 -0.00006 -0.00006 -2.12175 D53 2.16969 0.00000 0.00000 -0.00014 -0.00014 2.16954 D54 -0.12972 0.00000 0.00000 -0.00013 -0.00013 -0.12985 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-4.594793D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3957 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,19) 1.1098 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7796 -DE/DX = 0.0 ! ! R18 R(8,18) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1307 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4207 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4486 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1313 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4198 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4489 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4009 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.42 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.179 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4679 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5305 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0016 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.468 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0015 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5305 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4011 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4199 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.179 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5639 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2624 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5737 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2625 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0937 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2678 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5634 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2612 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.5733 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2636 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0936 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.2689 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6359 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3561 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3625 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3574 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3638 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8657 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9971 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0028 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0075 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9908 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9957 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.006 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0179 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0063 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0173 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9791 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 180.0093 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9857 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0074 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -180.0092 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -180.0043 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.006 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0181 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0062 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0177 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9789 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -180.0092 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9853 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0075 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0097 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0092 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0114 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.0022 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9977 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0075 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -180.0092 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -180.0097 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0114 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.0086 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1146 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.141 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5667 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4435 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.3009 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 121.5644 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -124.3124 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 7.432 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.0086 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1136 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.14 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.566 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4438 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.3027 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.5638 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 124.314 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) -7.4324 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C8H8O2S1|LCL114|25-Nov-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.6644583892,-0.7095711231,-0.2102916935|C,0 .6646679331,0.7097220853,-0.209735742|C,1.8629217056,1.4088116372,-0.0 82411096|C,3.0648452486,0.6974709303,0.0449320429|C,3.0646421414,-0.69 82081485,0.0443854323|C,1.8625122579,-1.4091022048,-0.0835145738|C,-0. 6743865659,-1.3491673041,-0.3525694698|C,-0.6739943998,1.3498016292,-0 .3515138541|H,1.8685529648,2.4972315374,-0.0815557208|H,4.0030957644,1 .2420297063,0.1447902127|H,4.002735003,-1.2431165626,0.143816776|H,1.8 678298189,-2.4975238324,-0.0835113189|H,-0.7149270152,-2.0182400046,-1 .2372819261|H,-0.7143374168,2.0195811505,-1.2357058293|S,-1.8277012313 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WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 16:56:07 2016.