Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 23512. 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 28-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Extras\Exo IRC product 70.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 0.46017 1.98066 0.59377 C 0.67752 1.24094 -0.7096 C 1.43518 -0.05206 -0.41864 C 0.80183 -0.84523 0.66436 C -0.41969 -0.16623 1.23571 C -0.1192 1.25795 1.56572 H 0.75026 3.01819 0.66201 H 1.11493 1.85375 -1.52306 H -0.87938 -0.73147 2.0658 H -0.37358 1.62768 2.55151 C 1.22465 -2.03936 1.08731 H 2.08111 -2.54959 0.67005 C 2.5352 -0.39439 -1.09001 H 3.08628 -1.30699 -0.90459 H 0.73752 -2.60368 1.86874 H 2.96226 0.2042 -1.88243 S -1.60175 -0.08365 -0.2235 O -0.62948 0.89659 -1.21878 O -1.71439 -1.43558 -0.75268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 estimate D2E/DX2 ! ! R4 R(2,3) 1.5266 estimate D2E/DX2 ! ! R5 R(2,8) 1.1084 estimate D2E/DX2 ! ! R6 R(2,18) 1.4443 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,13) 1.3334 estimate D2E/DX2 ! ! R9 R(4,5) 1.5098 estimate D2E/DX2 ! ! R10 R(4,11) 1.3355 estimate D2E/DX2 ! ! R11 R(5,6) 1.4925 estimate D2E/DX2 ! ! R12 R(5,9) 1.1045 estimate D2E/DX2 ! ! R13 R(5,17) 1.8797 estimate D2E/DX2 ! ! R14 R(6,10) 1.0831 estimate D2E/DX2 ! ! R15 R(11,12) 1.0807 estimate D2E/DX2 ! ! R16 R(11,15) 1.08 estimate D2E/DX2 ! ! R17 R(13,14) 1.0821 estimate D2E/DX2 ! ! R18 R(13,16) 1.081 estimate D2E/DX2 ! ! R19 R(17,18) 1.702 estimate D2E/DX2 ! ! R20 R(17,19) 1.4562 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.9652 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.0345 estimate D2E/DX2 ! ! A3 A(6,1,7) 125.9836 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.7186 estimate D2E/DX2 ! ! A5 A(1,2,8) 114.7232 estimate D2E/DX2 ! ! A6 A(1,2,18) 106.8579 estimate D2E/DX2 ! ! A7 A(3,2,8) 114.3488 estimate D2E/DX2 ! ! A8 A(3,2,18) 108.3227 estimate D2E/DX2 ! ! A9 A(8,2,18) 103.3083 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3272 estimate D2E/DX2 ! ! A11 A(2,3,13) 122.0674 estimate D2E/DX2 ! ! A12 A(4,3,13) 125.6048 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3961 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.0144 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.5752 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.4827 estimate D2E/DX2 ! ! A17 A(4,5,9) 113.0156 estimate D2E/DX2 ! ! A18 A(4,5,17) 103.5772 estimate D2E/DX2 ! ! A19 A(6,5,9) 113.9522 estimate D2E/DX2 ! ! A20 A(6,5,17) 104.8531 estimate D2E/DX2 ! ! A21 A(9,5,17) 110.1318 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1328 estimate D2E/DX2 ! ! A23 A(1,6,10) 125.2013 estimate D2E/DX2 ! ! A24 A(5,6,10) 118.6653 estimate D2E/DX2 ! ! A25 A(4,11,12) 123.419 estimate D2E/DX2 ! ! A26 A(4,11,15) 123.6109 estimate D2E/DX2 ! ! A27 A(12,11,15) 112.9618 estimate D2E/DX2 ! ! A28 A(3,13,14) 123.3936 estimate D2E/DX2 ! ! A29 A(3,13,16) 123.5607 estimate D2E/DX2 ! ! A30 A(14,13,16) 113.0422 estimate D2E/DX2 ! ! A31 A(5,17,18) 96.8934 estimate D2E/DX2 ! ! A32 A(5,17,19) 106.8561 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.493 estimate D2E/DX2 ! ! A34 A(2,18,17) 116.6217 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -53.1301 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 177.4306 estimate D2E/DX2 ! ! D3 D(6,1,2,18) 63.5819 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 128.2696 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -1.1697 estimate D2E/DX2 ! ! D6 D(7,1,2,18) -115.0184 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.9074 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -178.3751 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.605 estimate D2E/DX2 ! ! D10 D(7,1,6,10) 0.1125 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 51.1033 estimate D2E/DX2 ! ! D12 D(1,2,3,13) -129.1566 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -179.2504 estimate D2E/DX2 ! ! D14 D(8,2,3,13) 0.4897 estimate D2E/DX2 ! ! D15 D(18,2,3,4) -64.6667 estimate D2E/DX2 ! ! D16 D(18,2,3,13) 115.0734 estimate D2E/DX2 ! ! D17 D(1,2,18,17) -59.5245 estimate D2E/DX2 ! ! D18 D(3,2,18,17) 57.4496 estimate D2E/DX2 ! ! D19 D(8,2,18,17) 179.0928 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -1.2714 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 177.3791 estimate D2E/DX2 ! ! D22 D(13,3,4,5) 178.9995 estimate D2E/DX2 ! ! D23 D(13,3,4,11) -2.35 estimate D2E/DX2 ! ! D24 D(2,3,13,14) -179.7287 estimate D2E/DX2 ! ! D25 D(2,3,13,16) -0.4501 estimate D2E/DX2 ! ! D26 D(4,3,13,14) -0.0244 estimate D2E/DX2 ! ! D27 D(4,3,13,16) 179.2542 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -49.0352 estimate D2E/DX2 ! ! D29 D(3,4,5,9) -178.0509 estimate D2E/DX2 ! ! D30 D(3,4,5,17) 62.7866 estimate D2E/DX2 ! ! D31 D(11,4,5,6) 132.2764 estimate D2E/DX2 ! ! D32 D(11,4,5,9) 3.2608 estimate D2E/DX2 ! ! D33 D(11,4,5,17) -115.9018 estimate D2E/DX2 ! ! D34 D(3,4,11,12) -0.2171 estimate D2E/DX2 ! ! D35 D(3,4,11,15) -179.095 estimate D2E/DX2 ! ! D36 D(5,4,11,12) 178.3022 estimate D2E/DX2 ! ! D37 D(5,4,11,15) -0.5757 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 50.4859 estimate D2E/DX2 ! ! D39 D(4,5,6,10) -129.2511 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 178.9947 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -0.7422 estimate D2E/DX2 ! ! D42 D(17,5,6,1) -60.5115 estimate D2E/DX2 ! ! D43 D(17,5,6,10) 119.7515 estimate D2E/DX2 ! ! D44 D(4,5,17,18) -62.0288 estimate D2E/DX2 ! ! D45 D(4,5,17,19) 52.9481 estimate D2E/DX2 ! ! D46 D(6,5,17,18) 53.8505 estimate D2E/DX2 ! ! D47 D(6,5,17,19) 168.8274 estimate D2E/DX2 ! ! D48 D(9,5,17,18) 176.845 estimate D2E/DX2 ! ! D49 D(9,5,17,19) -68.1781 estimate D2E/DX2 ! ! D50 D(5,17,18,2) 3.3207 estimate D2E/DX2 ! ! D51 D(19,17,18,2) -107.8724 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 0.460170 1.980658 0.593765 2 6 0 0.677524 1.240942 -0.709601 3 6 0 1.435177 -0.052055 -0.418639 4 6 0 0.801825 -0.845231 0.664360 5 6 0 -0.419693 -0.166228 1.235713 6 6 0 -0.119201 1.257947 1.565724 7 1 0 0.750262 3.018188 0.662010 8 1 0 1.114928 1.853746 -1.523057 9 1 0 -0.879384 -0.731474 2.065795 10 1 0 -0.373578 1.627682 2.551513 11 6 0 1.224647 -2.039358 1.087312 12 1 0 2.081111 -2.549586 0.670047 13 6 0 2.535200 -0.394393 -1.090013 14 1 0 3.086284 -1.306986 -0.904591 15 1 0 0.737521 -2.603681 1.868743 16 1 0 2.962260 0.204196 -1.882427 17 16 0 -1.601752 -0.083653 -0.223496 18 8 0 -0.629479 0.896591 -1.218779 19 8 0 -1.714394 -1.435580 -0.752679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514327 0.000000 3 C 2.471340 1.526610 0.000000 4 C 2.847343 2.501067 1.484301 0.000000 5 C 2.407359 2.639746 2.488063 1.509833 0.000000 6 C 1.342642 2.410843 2.840756 2.466598 1.492473 7 H 1.079481 2.246155 3.326154 3.863764 3.440703 8 H 2.219403 1.108405 2.225843 3.488166 3.747822 9 H 3.364066 3.743957 3.462833 2.191672 1.104470 10 H 2.156967 3.448079 3.861983 3.325390 2.225212 11 C 4.121716 3.780028 2.502316 1.335517 2.496897 12 H 4.812108 4.271017 2.800023 2.131063 3.500628 13 C 3.575154 2.503996 1.333413 2.507124 3.767287 14 H 4.466559 3.511707 2.130060 2.809551 4.263110 15 H 4.766409 4.629534 3.497090 2.132327 2.771470 16 H 3.943070 2.769545 2.130803 3.500700 4.614934 17 S 3.029986 2.680662 3.043356 2.673102 1.879727 18 O 2.376521 1.444333 2.408933 2.937480 2.682932 19 O 4.267590 3.589833 3.456229 2.947519 2.690949 6 7 8 9 10 6 C 0.000000 7 H 2.161276 0.000000 8 H 3.379145 2.502683 0.000000 9 H 2.187635 4.322768 4.851855 0.000000 10 H 1.083140 2.601297 4.343832 2.461174 0.000000 11 C 3.592635 5.097518 4.688531 2.663632 4.259741 12 H 4.487863 5.724625 5.013237 3.744085 5.197594 13 C 4.102318 4.230992 2.694221 4.661773 5.080402 14 H 4.791291 5.159299 3.776105 4.988079 5.703295 15 H 3.967110 5.749937 5.613858 2.481606 4.427770 16 H 4.742946 4.391543 2.502558 5.587680 5.728346 17 S 2.683124 3.992181 3.580883 2.486431 3.483928 18 O 2.853843 3.153130 2.012880 3.674435 3.849036 19 O 3.895474 5.283174 4.406610 3.022714 4.700962 11 12 13 14 15 11 C 0.000000 12 H 1.080728 0.000000 13 C 3.027243 2.819373 0.000000 14 H 2.823073 2.243638 1.082082 0.000000 15 H 1.079994 1.801397 4.106926 3.858690 0.000000 16 H 4.107576 3.856794 1.081022 1.804222 5.186995 17 S 3.678523 4.521363 4.238134 4.892659 4.024948 18 O 4.168409 4.774002 3.420294 4.331439 4.863475 19 O 3.519670 4.203691 4.388270 4.804802 3.774679 16 17 18 19 16 H 0.000000 17 S 4.864680 0.000000 18 O 3.717584 1.701993 0.000000 19 O 5.082941 1.456169 2.614060 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 -0.160438 -1.921159 0.844212 2 6 0 -0.485549 -1.394157 -0.537728 3 6 0 -1.385432 -0.169174 -0.395732 4 6 0 -0.831867 0.830382 0.551689 5 6 0 0.470712 0.379360 1.167694 6 6 0 0.345967 -1.012144 1.692701 7 1 0 -0.324900 -2.966309 1.058437 8 1 0 -0.861286 -2.157313 -1.248344 9 1 0 0.874470 1.100511 1.900343 10 1 0 0.658817 -1.213681 2.709903 11 6 0 -1.385410 2.014280 0.826609 12 1 0 -2.303020 2.361868 0.373677 13 6 0 -2.529353 -0.049073 -1.070276 14 1 0 -3.181043 0.810950 -0.989276 15 1 0 -0.955126 2.731096 1.510288 16 1 0 -2.896142 -0.794210 -1.762263 17 16 0 1.629420 0.236466 -0.305517 18 8 0 0.762903 -0.974202 -1.130266 19 8 0 1.572811 1.508420 -1.012171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576122 1.1252046 0.9672278 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8830405808 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) = -0.323427837654E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03464 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250494 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843554 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.045770 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.914721 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.413730 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095520 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.835789 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851042 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821063 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850358 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357928 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837330 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.313006 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839248 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843089 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822889 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572439 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652837 Mulliken charges: 1 1 C -0.250494 2 C 0.156446 3 C -0.045770 4 C 0.085279 5 C -0.413730 6 C -0.095520 7 H 0.164211 8 H 0.148958 9 H 0.178937 10 H 0.149642 11 C -0.357928 12 H 0.162670 13 C -0.313006 14 H 0.160752 15 H 0.160806 16 H 0.156911 17 S 1.177111 18 O -0.572439 19 O -0.652837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086283 2 C 0.305403 3 C -0.045770 4 C 0.085279 5 C -0.234792 6 C 0.054122 11 C -0.034452 13 C 0.004657 17 S 1.177111 18 O -0.572439 19 O -0.652837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7524 Y= -1.5059 Z= 3.4676 Tot= 3.8546 N-N= 3.528830405808D+02 E-N=-6.338408406365D+02 KE=-3.453725780215D+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 0.000052671 -0.000074162 -0.000035934 2 6 -0.000049778 -0.000051454 -0.000033977 3 6 0.000092560 -0.000110860 -0.000091743 4 6 0.000095203 -0.000227105 0.000066721 5 6 -0.000000987 -0.000053263 -0.000031452 6 6 0.000050047 -0.000066067 -0.000012668 7 1 0.000006906 -0.000018866 -0.000004906 8 1 -0.000009967 -0.000010537 -0.000000089 9 1 -0.000000385 -0.000004343 -0.000004292 10 1 0.000012327 -0.000014368 -0.000013408 11 6 0.000104787 0.000251355 0.000110066 12 1 0.000000169 0.000034380 0.000021840 13 6 -0.000051834 0.000032843 0.000112670 14 1 -0.000023639 0.000040714 0.000010414 15 1 0.000026360 0.000043926 -0.000007498 16 1 -0.000001599 0.000000295 0.000011092 17 16 -0.000147722 -0.000100199 0.000006488 18 8 -0.000067789 0.000059681 0.000046211 19 8 -0.000087332 0.000268031 -0.000149535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268031 RMS 0.000081201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342781 RMS 0.000101823 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01912 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05167 0.05389 0.06953 Eigenvalues --- 0.08018 0.08268 0.10585 0.11366 0.12622 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31002 0.31956 0.32769 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35906 0.35995 Eigenvalues --- 0.36057 0.37370 0.51696 0.58221 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.73807681D-05 EMin= 8.59061113D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00608222 RMS(Int)= 0.00001401 Iteration 2 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86166 -0.00012 0.00000 -0.00012 -0.00012 2.86154 R2 2.53722 -0.00007 0.00000 0.00009 0.00008 2.53731 R3 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R4 2.88487 0.00004 0.00000 0.00015 0.00015 2.88503 R5 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R6 2.72939 0.00002 0.00000 -0.00013 -0.00012 2.72927 R7 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80480 R8 2.51978 -0.00015 0.00000 -0.00026 -0.00026 2.51953 R9 2.85317 0.00005 0.00000 0.00011 0.00011 2.85328 R10 2.52376 -0.00021 0.00000 -0.00037 -0.00037 2.52339 R11 2.82037 -0.00009 0.00000 -0.00024 -0.00024 2.82012 R12 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R13 3.55217 0.00027 0.00000 0.00136 0.00136 3.55353 R14 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R15 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R16 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R17 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R18 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R19 3.21630 -0.00001 0.00000 -0.00034 -0.00034 3.21596 R20 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 A1 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A2 2.07754 -0.00002 0.00000 -0.00011 -0.00011 2.07743 A3 2.19883 0.00000 0.00000 -0.00001 -0.00001 2.19881 A4 1.89750 -0.00014 0.00000 -0.00076 -0.00076 1.89673 A5 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00228 A6 1.86502 -0.00012 0.00000 -0.00038 -0.00038 1.86465 A7 1.99576 0.00000 0.00000 -0.00007 -0.00007 1.99569 A8 1.89059 0.00028 0.00000 0.00156 0.00156 1.89215 A9 1.80307 -0.00003 0.00000 -0.00017 -0.00017 1.80290 A10 1.96048 0.00001 0.00000 0.00009 0.00008 1.96056 A11 2.13048 0.00001 0.00000 0.00004 0.00003 2.13051 A12 2.19222 -0.00002 0.00000 -0.00010 -0.00010 2.19211 A13 1.96168 -0.00001 0.00000 -0.00007 -0.00008 1.96161 A14 2.18191 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A15 2.13934 0.00004 0.00000 0.00025 0.00024 2.13958 A16 1.92829 -0.00017 0.00000 -0.00229 -0.00229 1.92600 A17 1.97249 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A18 1.80776 0.00030 0.00000 0.00349 0.00349 1.81125 A19 1.98884 0.00003 0.00000 -0.00025 -0.00026 1.98859 A20 1.83003 -0.00013 0.00000 -0.00086 -0.00086 1.82917 A21 1.92216 0.00002 0.00000 0.00031 0.00031 1.92248 A22 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A23 2.18517 -0.00001 0.00000 0.00011 0.00012 2.18529 A24 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A25 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A26 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A27 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A28 2.15362 -0.00002 0.00000 -0.00010 -0.00010 2.15353 A29 2.15654 0.00001 0.00000 0.00003 0.00003 2.15657 A30 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A31 1.69111 -0.00008 0.00000 -0.00002 -0.00002 1.69109 A32 1.86499 0.00034 0.00000 0.00242 0.00242 1.86741 A33 1.94592 -0.00015 0.00000 -0.00085 -0.00085 1.94507 A34 2.03543 0.00006 0.00000 -0.00009 -0.00009 2.03535 D1 -0.92729 -0.00011 0.00000 -0.00138 -0.00138 -0.92867 D2 3.09675 -0.00001 0.00000 -0.00059 -0.00059 3.09615 D3 1.10971 0.00008 0.00000 -0.00014 -0.00014 1.10958 D4 2.23873 -0.00010 0.00000 -0.00080 -0.00080 2.23793 D5 -0.02042 0.00000 0.00000 -0.00002 -0.00002 -0.02043 D6 -2.00745 0.00009 0.00000 0.00044 0.00044 -2.00701 D7 0.03329 0.00002 0.00000 0.00140 0.00140 0.03469 D8 -3.11323 0.00001 0.00000 0.00036 0.00036 -3.11288 D9 -3.13470 0.00001 0.00000 0.00078 0.00078 -3.13392 D10 0.00196 0.00000 0.00000 -0.00027 -0.00027 0.00170 D11 0.89192 0.00004 0.00000 -0.00268 -0.00268 0.88924 D12 -2.25421 0.00009 0.00000 0.00318 0.00318 -2.25102 D13 -3.12851 -0.00004 0.00000 -0.00343 -0.00343 -3.13194 D14 0.00855 0.00000 0.00000 0.00244 0.00244 0.01099 D15 -1.12865 0.00011 0.00000 -0.00267 -0.00267 -1.13131 D16 2.00841 0.00015 0.00000 0.00320 0.00320 2.01161 D17 -1.03890 -0.00006 0.00000 -0.00076 -0.00076 -1.03966 D18 1.00268 -0.00014 0.00000 -0.00106 -0.00106 1.00163 D19 3.12576 -0.00002 0.00000 -0.00048 -0.00048 3.12527 D20 -0.02219 0.00008 0.00000 0.00557 0.00557 -0.01662 D21 3.09585 0.00011 0.00000 0.01319 0.01318 3.10903 D22 3.12413 0.00003 0.00000 -0.00054 -0.00054 3.12359 D23 -0.04102 0.00007 0.00000 0.00707 0.00707 -0.03394 D24 -3.13686 -0.00004 0.00000 -0.00371 -0.00371 -3.14057 D25 -0.00786 -0.00002 0.00000 -0.00315 -0.00315 -0.01100 D26 -0.00043 0.00001 0.00000 0.00296 0.00296 0.00253 D27 3.12858 0.00003 0.00000 0.00353 0.00353 3.13210 D28 -0.85583 -0.00014 0.00000 -0.00537 -0.00537 -0.86119 D29 -3.10757 -0.00002 0.00000 -0.00303 -0.00303 -3.11061 D30 1.09583 -0.00021 0.00000 -0.00555 -0.00555 1.09028 D31 2.30866 -0.00018 0.00000 -0.01277 -0.01277 2.29589 D32 0.05691 -0.00006 0.00000 -0.01043 -0.01043 0.04648 D33 -2.02287 -0.00025 0.00000 -0.01295 -0.01295 -2.03582 D34 -0.00379 0.00001 0.00000 -0.00331 -0.00331 -0.00710 D35 -3.12580 -0.00005 0.00000 -0.00503 -0.00503 -3.13083 D36 3.11196 0.00005 0.00000 0.00504 0.00504 3.11700 D37 -0.01005 0.00000 0.00000 0.00332 0.00332 -0.00673 D38 0.88115 0.00012 0.00000 0.00148 0.00148 0.88263 D39 -2.25586 0.00013 0.00000 0.00245 0.00245 -2.25340 D40 3.12405 -0.00003 0.00000 -0.00078 -0.00078 3.12327 D41 -0.01295 -0.00003 0.00000 0.00019 0.00019 -0.01276 D42 -1.05612 -0.00009 0.00000 -0.00112 -0.00112 -1.05725 D43 2.09006 -0.00008 0.00000 -0.00015 -0.00015 2.08991 D44 -1.08261 0.00014 0.00000 0.00159 0.00160 -1.08101 D45 0.92412 0.00005 0.00000 0.00134 0.00134 0.92546 D46 0.93987 0.00003 0.00000 0.00015 0.00015 0.94002 D47 2.94659 -0.00007 0.00000 -0.00011 -0.00011 2.94649 D48 3.08653 0.00000 0.00000 -0.00051 -0.00051 3.08602 D49 -1.18993 -0.00010 0.00000 -0.00076 -0.00077 -1.19070 D50 0.05796 0.00001 0.00000 0.00064 0.00064 0.05860 D51 -1.88273 -0.00029 0.00000 -0.00179 -0.00179 -1.88452 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.018528 0.001800 NO RMS Displacement 0.006082 0.001200 NO Predicted change in Energy=-8.700558D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462235 1.977143 0.595154 2 6 0 0.676807 1.240251 -0.710199 3 6 0 1.432272 -0.054750 -0.422045 4 6 0 0.800316 -0.846989 0.662368 5 6 0 -0.422429 -0.168948 1.232395 6 6 0 -0.119094 1.253766 1.565509 7 1 0 0.755152 3.013694 0.665779 8 1 0 1.115309 1.854000 -1.522329 9 1 0 -0.882940 -0.734951 2.061505 10 1 0 -0.372248 1.621744 2.552237 11 6 0 1.230066 -2.035651 1.093048 12 1 0 2.090160 -2.542999 0.679851 13 6 0 2.533130 -0.396209 -1.092228 14 1 0 3.084439 -1.308505 -0.906403 15 1 0 0.746476 -2.597438 1.878411 16 1 0 2.961028 0.203084 -1.883640 17 16 0 -1.605652 -0.079110 -0.226370 18 8 0 -0.631611 0.901463 -1.219289 19 8 0 -1.723988 -1.427871 -0.762055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514264 0.000000 3 C 2.470678 1.526692 0.000000 4 C 2.845090 2.501154 1.484239 0.000000 5 C 2.407159 2.639666 2.487997 1.509892 0.000000 6 C 1.342686 2.410910 2.840655 2.464579 1.492344 7 H 1.079457 2.246008 3.325237 3.860949 3.440488 8 H 2.219325 1.108389 2.225852 3.488190 3.747728 9 H 3.363797 3.743872 3.462788 2.191685 1.104469 10 H 2.157045 3.448121 3.861771 3.322823 2.225102 11 C 4.115820 3.780123 2.502072 1.335323 2.496945 12 H 4.805101 4.271158 2.799710 2.130834 3.500646 13 C 3.573326 2.503974 1.333277 2.506882 3.767074 14 H 4.463867 3.511602 2.129827 2.809139 4.262766 15 H 4.759656 4.629645 3.496810 2.132071 2.771504 16 H 3.941531 2.769539 2.130689 3.500499 4.614744 17 S 3.029724 2.680377 3.044316 2.677345 1.880448 18 O 2.376086 1.444267 2.410301 2.940770 2.683336 19 O 4.267986 3.589622 3.458764 2.956098 2.693840 6 7 8 9 10 6 C 0.000000 7 H 2.161288 0.000000 8 H 3.379168 2.502483 0.000000 9 H 2.187343 4.322469 4.851755 0.000000 10 H 1.083110 2.601399 4.343830 2.460820 0.000000 11 C 3.586602 5.089596 4.688577 2.663555 4.251256 12 H 4.481140 5.714830 5.013336 3.743972 5.187906 13 C 4.101253 4.228384 2.694187 4.661578 5.078925 14 H 4.789385 5.155457 3.776014 4.987739 5.700635 15 H 3.959657 5.740675 5.613944 2.481406 4.416682 16 H 4.742121 4.389186 2.502549 5.587501 5.727157 17 S 2.682768 3.991837 3.580509 2.487330 3.483511 18 O 2.853399 3.152477 2.012682 3.674863 3.848438 19 O 3.896719 5.283214 4.405713 3.026547 4.702328 11 12 13 14 15 11 C 0.000000 12 H 1.080692 0.000000 13 C 3.026744 2.818723 0.000000 14 H 2.822277 2.242492 1.082016 0.000000 15 H 1.079935 1.801387 4.106366 3.857799 0.000000 16 H 4.107169 3.856277 1.081010 1.804196 5.186540 17 S 3.689203 4.533322 4.240256 4.896000 4.037893 18 O 4.176048 4.783209 3.422817 4.334845 4.872081 19 O 3.540797 4.227331 4.392766 4.812074 3.800413 16 17 18 19 16 H 0.000000 17 S 4.866286 0.000000 18 O 3.719697 1.701812 0.000000 19 O 5.085996 1.456063 2.613073 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 -0.160427 -1.913966 0.853740 2 6 0 -0.478043 -1.396799 -0.533579 3 6 0 -1.382049 -0.173361 -0.404110 4 6 0 -0.838712 0.831605 0.543408 5 6 0 0.463905 0.389741 1.166081 6 6 0 0.339726 -0.998598 1.699172 7 1 0 -0.324257 -2.957981 1.073783 8 1 0 -0.847953 -2.165383 -1.241374 9 1 0 0.861662 1.116366 1.896599 10 1 0 0.647097 -1.192868 2.719421 11 6 0 -1.404868 2.009063 0.819354 12 1 0 -2.324984 2.348064 0.365086 13 6 0 -2.523905 -0.061848 -1.083344 14 1 0 -3.179912 0.795372 -1.008600 15 1 0 -0.984195 2.728195 1.506481 16 1 0 -2.884810 -0.812075 -1.772900 17 16 0 1.632404 0.238940 -0.299509 18 8 0 0.773505 -0.979098 -1.120996 19 8 0 1.579635 1.504380 -1.017839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590352 1.1216494 0.9666976 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8241998533 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\Extras\Exo IRC product 70.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002525 0.002446 -0.001639 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323535597639E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032929 0.000036997 0.000048014 2 6 -0.000061310 -0.000084777 -0.000120169 3 6 0.000009417 0.000117076 0.000074067 4 6 -0.000048103 -0.000003049 0.000073373 5 6 -0.000143586 -0.000211681 -0.000242976 6 6 0.000096005 0.000114724 0.000000558 7 1 0.000008958 -0.000000359 0.000005960 8 1 0.000004743 -0.000010864 -0.000020314 9 1 -0.000054230 -0.000039727 -0.000083689 10 1 0.000000962 0.000010397 -0.000008141 11 6 0.000119451 0.000051408 0.000151618 12 1 -0.000017807 -0.000018203 -0.000017572 13 6 0.000035997 -0.000002478 -0.000017702 14 1 -0.000018621 -0.000021016 -0.000028890 15 1 -0.000014565 -0.000013763 -0.000029715 16 1 -0.000010873 -0.000010959 -0.000026565 17 16 0.000007969 -0.000155472 0.000233665 18 8 0.000072170 0.000002948 0.000020758 19 8 0.000046352 0.000238797 -0.000012279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242976 RMS 0.000084446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220449 RMS 0.000050105 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.08D-05 DEPred=-8.70D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 5.0454D-01 9.4442D-02 Trust test= 1.24D+00 RLast= 3.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00632 0.01205 0.01258 0.01297 0.01767 Eigenvalues --- 0.01907 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03059 0.04955 0.05273 0.05362 0.07036 Eigenvalues --- 0.07707 0.08236 0.10415 0.11294 0.12084 Eigenvalues --- 0.13432 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18320 0.20707 0.22688 Eigenvalues --- 0.24997 0.25029 0.28308 0.28586 0.29780 Eigenvalues --- 0.31331 0.32100 0.32773 0.33196 0.34131 Eigenvalues --- 0.35617 0.35752 0.35874 0.35909 0.35994 Eigenvalues --- 0.36059 0.37470 0.51661 0.58385 0.58998 Eigenvalues --- 0.93067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.82976125D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31734 -0.31734 Iteration 1 RMS(Cart)= 0.00491222 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86154 0.00003 -0.00004 0.00030 0.00027 2.86181 R2 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R3 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03988 R4 2.88503 -0.00002 0.00005 -0.00003 0.00002 2.88505 R5 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R6 2.72927 -0.00008 -0.00004 -0.00040 -0.00044 2.72883 R7 2.80480 0.00006 -0.00004 0.00027 0.00023 2.80504 R8 2.51953 0.00005 -0.00008 0.00014 0.00005 2.51958 R9 2.85328 -0.00004 0.00004 -0.00022 -0.00019 2.85309 R10 2.52339 0.00004 -0.00012 0.00013 0.00001 2.52341 R11 2.82012 0.00015 -0.00008 0.00063 0.00055 2.82067 R12 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08706 R13 3.55353 -0.00018 0.00043 -0.00116 -0.00073 3.55280 R14 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R15 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R16 2.04078 -0.00001 -0.00004 -0.00002 -0.00006 2.04073 R17 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R18 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R19 3.21596 0.00003 -0.00011 -0.00009 -0.00020 3.21576 R20 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 A1 2.00663 -0.00002 0.00004 -0.00009 -0.00006 2.00658 A2 2.07743 0.00001 -0.00003 0.00007 0.00003 2.07747 A3 2.19881 0.00001 0.00000 0.00002 0.00001 2.19883 A4 1.89673 -0.00003 -0.00024 0.00006 -0.00018 1.89655 A5 2.00228 0.00002 0.00000 0.00033 0.00033 2.00261 A6 1.86465 -0.00005 -0.00012 -0.00036 -0.00048 1.86417 A7 1.99569 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A8 1.89215 0.00006 0.00049 0.00009 0.00058 1.89273 A9 1.80290 0.00001 -0.00005 -0.00012 -0.00018 1.80272 A10 1.96056 0.00002 0.00003 0.00020 0.00022 1.96079 A11 2.13051 -0.00002 0.00001 -0.00017 -0.00017 2.13034 A12 2.19211 0.00000 -0.00003 -0.00002 -0.00006 2.19206 A13 1.96161 -0.00002 -0.00002 -0.00017 -0.00020 1.96140 A14 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A15 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A16 1.92600 -0.00007 -0.00073 -0.00112 -0.00185 1.92414 A17 1.97244 -0.00002 -0.00002 0.00001 -0.00001 1.97243 A18 1.81125 0.00013 0.00111 0.00156 0.00266 1.81391 A19 1.98859 0.00006 -0.00008 0.00074 0.00066 1.98924 A20 1.82917 -0.00006 -0.00027 -0.00016 -0.00043 1.82874 A21 1.92248 -0.00004 0.00010 -0.00096 -0.00087 1.92161 A22 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A23 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A24 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A25 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A26 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A27 1.97167 -0.00001 0.00004 -0.00006 -0.00003 1.97164 A28 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A29 2.15657 0.00000 0.00001 0.00000 0.00001 2.15658 A30 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A31 1.69109 0.00002 -0.00001 0.00023 0.00022 1.69131 A32 1.86741 0.00006 0.00077 0.00037 0.00114 1.86855 A33 1.94507 -0.00010 -0.00027 -0.00117 -0.00144 1.94364 A34 2.03535 0.00002 -0.00003 -0.00004 -0.00007 2.03528 D1 -0.92867 -0.00003 -0.00044 -0.00025 -0.00068 -0.92935 D2 3.09615 -0.00001 -0.00019 -0.00050 -0.00069 3.09546 D3 1.10958 0.00001 -0.00004 -0.00030 -0.00035 1.10923 D4 2.23793 -0.00002 -0.00025 0.00000 -0.00025 2.23767 D5 -0.02043 0.00000 -0.00001 -0.00026 -0.00026 -0.02070 D6 -2.00701 0.00001 0.00014 -0.00006 0.00008 -2.00693 D7 0.03469 0.00000 0.00044 0.00067 0.00112 0.03581 D8 -3.11288 0.00001 0.00011 0.00052 0.00063 -3.11225 D9 -3.13392 -0.00001 0.00025 0.00041 0.00065 -3.13327 D10 0.00170 0.00001 -0.00009 0.00025 0.00017 0.00186 D11 0.88924 0.00003 -0.00085 -0.00216 -0.00301 0.88622 D12 -2.25102 -0.00001 0.00101 -0.00453 -0.00352 -2.25455 D13 -3.13194 0.00002 -0.00109 -0.00170 -0.00278 -3.13472 D14 0.01099 -0.00002 0.00077 -0.00406 -0.00329 0.00770 D15 -1.13131 0.00006 -0.00085 -0.00182 -0.00267 -1.13398 D16 2.01161 0.00003 0.00102 -0.00419 -0.00317 2.00844 D17 -1.03966 -0.00002 -0.00024 -0.00087 -0.00111 -1.04076 D18 1.00163 -0.00005 -0.00034 -0.00094 -0.00128 1.00035 D19 3.12527 -0.00002 -0.00015 -0.00102 -0.00117 3.12410 D20 -0.01662 0.00005 0.00177 0.00379 0.00556 -0.01106 D21 3.10903 0.00003 0.00418 0.00462 0.00880 3.11783 D22 3.12359 0.00009 -0.00017 0.00626 0.00609 3.12968 D23 -0.03394 0.00006 0.00224 0.00709 0.00933 -0.02462 D24 -3.14057 0.00005 -0.00118 0.00289 0.00171 -3.13886 D25 -0.01100 0.00000 -0.00100 0.00023 -0.00077 -0.01177 D26 0.00253 0.00001 0.00094 0.00020 0.00114 0.00367 D27 3.13210 -0.00005 0.00112 -0.00247 -0.00135 3.13076 D28 -0.86119 -0.00006 -0.00170 -0.00322 -0.00492 -0.86612 D29 -3.11061 -0.00007 -0.00096 -0.00328 -0.00425 -3.11485 D30 1.09028 -0.00009 -0.00176 -0.00310 -0.00486 1.08542 D31 2.29589 -0.00003 -0.00405 -0.00402 -0.00807 2.28782 D32 0.04648 -0.00005 -0.00331 -0.00408 -0.00739 0.03908 D33 -2.03582 -0.00007 -0.00411 -0.00390 -0.00801 -2.04383 D34 -0.00710 -0.00001 -0.00105 -0.00168 -0.00273 -0.00983 D35 -3.13083 0.00004 -0.00160 0.00094 -0.00065 -3.13148 D36 3.11700 -0.00004 0.00160 -0.00078 0.00082 3.11782 D37 -0.00673 0.00002 0.00105 0.00184 0.00290 -0.00383 D38 0.88263 0.00006 0.00047 0.00080 0.00127 0.88390 D39 -2.25340 0.00004 0.00078 0.00095 0.00173 -2.25168 D40 3.12327 0.00002 -0.00025 0.00045 0.00021 3.12347 D41 -0.01276 0.00001 0.00006 0.00060 0.00066 -0.01210 D42 -1.05725 -0.00003 -0.00036 -0.00042 -0.00078 -1.05802 D43 2.08991 -0.00004 -0.00005 -0.00028 -0.00033 2.08959 D44 -1.08101 0.00007 0.00051 0.00024 0.00075 -1.08026 D45 0.92546 -0.00002 0.00042 -0.00083 -0.00040 0.92506 D46 0.94002 0.00002 0.00005 -0.00043 -0.00038 0.93964 D47 2.94649 -0.00007 -0.00003 -0.00150 -0.00153 2.94496 D48 3.08602 0.00004 -0.00016 -0.00017 -0.00033 3.08569 D49 -1.19070 -0.00005 -0.00024 -0.00124 -0.00149 -1.19218 D50 0.05860 -0.00002 0.00020 0.00091 0.00111 0.05971 D51 -1.88452 -0.00007 -0.00057 0.00072 0.00015 -1.88437 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015884 0.001800 NO RMS Displacement 0.004912 0.001200 NO Predicted change in Energy=-2.709456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463112 1.975737 0.597370 2 6 0 0.677569 1.240847 -0.709291 3 6 0 1.431441 -0.055455 -0.422752 4 6 0 0.800455 -0.847067 0.662851 5 6 0 -0.424422 -0.170755 1.230083 6 6 0 -0.120306 1.251471 1.565853 7 1 0 0.757361 3.011765 0.670091 8 1 0 1.117178 1.855264 -1.520343 9 1 0 -0.886861 -0.738119 2.057130 10 1 0 -0.374183 1.618189 2.552848 11 6 0 1.234774 -2.032097 1.098943 12 1 0 2.096973 -2.537894 0.688257 13 6 0 2.530113 -0.398761 -1.095631 14 1 0 3.079488 -1.312688 -0.912161 15 1 0 0.752108 -2.593112 1.885385 16 1 0 2.956682 0.199459 -1.888590 17 16 0 -1.606198 -0.076889 -0.229106 18 8 0 -0.631050 0.905184 -1.219271 19 8 0 -1.724805 -1.423354 -0.769966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514404 0.000000 3 C 2.470638 1.526704 0.000000 4 C 2.843644 2.501451 1.484361 0.000000 5 C 2.407378 2.639730 2.487847 1.509792 0.000000 6 C 1.342720 2.411016 2.840867 2.463144 1.492634 7 H 1.079456 2.246155 3.325136 3.859080 3.440732 8 H 2.219691 1.108409 2.225828 3.488444 3.747816 9 H 3.364274 3.743906 3.462712 2.191556 1.104427 10 H 2.157034 3.448206 3.862067 3.321047 2.225433 11 C 4.112150 3.780523 2.502269 1.335330 2.496943 12 H 4.801108 4.271620 2.799961 2.130846 3.500623 13 C 3.574491 2.503895 1.333306 2.506981 3.766989 14 H 4.465183 3.511540 2.129840 2.809174 4.262700 15 H 4.755721 4.630026 3.496955 2.132042 2.771544 16 H 3.943736 2.769402 2.130733 3.500626 4.614655 17 S 3.029584 2.680037 3.043881 2.679690 1.880063 18 O 2.375597 1.444034 2.410630 2.943122 2.683221 19 O 4.267366 3.587904 3.457397 2.960069 2.694475 6 7 8 9 10 6 C 0.000000 7 H 2.161324 0.000000 8 H 3.379429 2.502992 0.000000 9 H 2.188019 4.323075 4.851817 0.000000 10 H 1.083095 2.601388 4.344105 2.461862 0.000000 11 C 3.582746 5.084524 4.688930 2.663426 4.245842 12 H 4.477253 5.709082 5.013756 3.743832 5.182311 13 C 4.102619 4.229907 2.693955 4.661628 5.080789 14 H 4.791050 5.157199 3.775774 4.987860 5.702997 15 H 3.955254 5.735121 5.614295 2.481273 4.410113 16 H 4.744235 4.392371 2.502213 5.587538 5.730081 17 S 2.682218 3.991835 3.580124 2.486272 3.482875 18 O 2.852663 3.151993 2.012361 3.674328 3.847498 19 O 3.896814 5.282537 4.403325 3.027238 4.702793 11 12 13 14 15 11 C 0.000000 12 H 1.080686 0.000000 13 C 3.026854 2.818822 0.000000 14 H 2.822243 2.242276 1.082007 0.000000 15 H 1.079905 1.801341 4.106450 3.857778 0.000000 16 H 4.107331 3.856468 1.081024 1.804186 5.186665 17 S 3.695630 4.539998 4.238341 4.893815 4.045251 18 O 4.181272 4.789108 3.421770 4.333748 4.877508 19 O 3.552816 4.239647 4.388642 4.807671 3.815012 16 17 18 19 16 H 0.000000 17 S 4.863140 0.000000 18 O 3.717238 1.701707 0.000000 19 O 5.079485 1.455873 2.611564 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 -0.153844 -1.910878 0.859420 2 6 0 -0.470218 -1.399891 -0.530623 3 6 0 -1.379570 -0.179759 -0.407416 4 6 0 -0.844855 0.829097 0.541066 5 6 0 0.460319 0.396722 1.164801 6 6 0 0.341241 -0.990584 1.702537 7 1 0 -0.314126 -2.954720 1.082869 8 1 0 -0.835250 -2.172257 -1.236861 9 1 0 0.854078 1.127958 1.892815 10 1 0 0.647540 -1.180129 2.723981 11 6 0 -1.421935 2.000660 0.819504 12 1 0 -2.344509 2.332611 0.365031 13 6 0 -2.518318 -0.073706 -1.092771 14 1 0 -3.177320 0.781688 -1.023806 15 1 0 -1.007641 2.722444 1.507677 16 1 0 -2.872315 -0.825995 -1.783683 17 16 0 1.632464 0.245375 -0.297324 18 8 0 0.781226 -0.979786 -1.115971 19 8 0 1.575425 1.506341 -1.022773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590013 1.1201706 0.9672730 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8107298437 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\Extras\Exo IRC product 70.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001192 0.001074 -0.002400 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323570313691E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072665 0.000022120 0.000041810 2 6 0.000018451 -0.000009820 -0.000002278 3 6 -0.000006608 0.000048364 0.000051161 4 6 0.000044956 0.000009336 0.000023501 5 6 -0.000132059 -0.000044609 -0.000186416 6 6 0.000076916 0.000090611 0.000001922 7 1 0.000006058 -0.000005895 0.000004650 8 1 0.000025746 0.000007522 0.000012358 9 1 -0.000035484 -0.000012771 -0.000020831 10 1 0.000001423 -0.000007959 -0.000007416 11 6 -0.000015515 -0.000014616 -0.000023005 12 1 0.000015722 0.000010135 0.000020610 13 6 -0.000090723 -0.000077155 -0.000105821 14 1 0.000019400 0.000001069 0.000015326 15 1 0.000007429 0.000001619 0.000005781 16 1 0.000020010 0.000020315 0.000018692 17 16 0.000009502 -0.000077947 0.000228793 18 8 0.000062757 -0.000001302 -0.000074491 19 8 0.000044684 0.000040984 -0.000004346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228793 RMS 0.000057365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187173 RMS 0.000027324 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.47D-06 DEPred=-2.71D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3550D-02 Trust test= 1.28D+00 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00380 0.01211 0.01284 0.01398 0.01768 Eigenvalues --- 0.01907 0.02077 0.02942 0.02958 0.02971 Eigenvalues --- 0.03282 0.04952 0.05275 0.05325 0.06996 Eigenvalues --- 0.07799 0.08418 0.10459 0.11243 0.12616 Eigenvalues --- 0.13502 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.18472 0.20727 0.23245 Eigenvalues --- 0.24998 0.25030 0.28357 0.28667 0.29796 Eigenvalues --- 0.31379 0.32228 0.32773 0.33206 0.34093 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37427 0.51628 0.58388 0.58997 Eigenvalues --- 0.92975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.64741802D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38983 -0.38801 -0.00183 Iteration 1 RMS(Cart)= 0.00397780 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86181 0.00004 0.00010 0.00013 0.00023 2.86204 R2 2.53737 -0.00003 0.00002 -0.00013 -0.00010 2.53727 R3 2.03988 0.00000 0.00000 -0.00002 -0.00002 2.03985 R4 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R5 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R6 2.72883 -0.00001 -0.00017 -0.00003 -0.00021 2.72862 R7 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R8 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R9 2.85309 0.00001 -0.00007 0.00005 -0.00002 2.85307 R10 2.52341 0.00001 0.00000 -0.00005 -0.00004 2.52337 R11 2.82067 0.00009 0.00021 0.00013 0.00034 2.82101 R12 2.08706 0.00001 -0.00003 0.00003 0.00000 2.08707 R13 3.55280 -0.00019 -0.00028 -0.00073 -0.00101 3.55179 R14 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R15 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R16 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R17 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R18 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R19 3.21576 0.00007 -0.00008 0.00029 0.00021 3.21597 R20 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75102 A1 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A2 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A3 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A4 1.89655 0.00002 -0.00007 0.00052 0.00044 1.89699 A5 2.00261 0.00000 0.00013 -0.00014 -0.00001 2.00260 A6 1.86417 0.00000 -0.00019 -0.00008 -0.00026 1.86391 A7 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A8 1.89273 -0.00004 0.00023 -0.00055 -0.00032 1.89241 A9 1.80272 0.00002 -0.00007 0.00027 0.00020 1.80293 A10 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A11 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A12 2.19206 -0.00001 -0.00002 -0.00009 -0.00011 2.19195 A13 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A14 2.18201 0.00000 0.00005 0.00001 0.00006 2.18207 A15 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A16 1.92414 -0.00001 -0.00073 -0.00045 -0.00117 1.92297 A17 1.97243 0.00000 0.00000 0.00006 0.00006 1.97249 A18 1.81391 0.00001 0.00104 0.00044 0.00148 1.81539 A19 1.98924 0.00001 0.00026 0.00001 0.00027 1.98951 A20 1.82874 0.00002 -0.00017 0.00029 0.00012 1.82886 A21 1.92161 -0.00003 -0.00034 -0.00030 -0.00064 1.92097 A22 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02654 A23 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A24 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A25 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A26 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A27 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A28 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A29 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A30 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A31 1.69131 0.00001 0.00009 0.00013 0.00021 1.69152 A32 1.86855 -0.00002 0.00045 -0.00005 0.00040 1.86895 A33 1.94364 -0.00003 -0.00056 -0.00055 -0.00111 1.94253 A34 2.03528 -0.00002 -0.00003 -0.00026 -0.00028 2.03499 D1 -0.92935 0.00002 -0.00027 0.00043 0.00016 -0.92919 D2 3.09546 0.00001 -0.00027 0.00022 -0.00005 3.09541 D3 1.10923 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D4 2.23767 0.00001 -0.00010 0.00018 0.00008 2.23775 D5 -0.02070 0.00000 -0.00010 -0.00003 -0.00014 -0.02084 D6 -2.00693 -0.00002 0.00003 -0.00025 -0.00021 -2.00714 D7 0.03581 -0.00002 0.00044 0.00013 0.00056 0.03637 D8 -3.11225 -0.00001 0.00025 -0.00007 0.00018 -3.11207 D9 -3.13327 0.00000 0.00026 0.00040 0.00066 -3.13261 D10 0.00186 0.00000 0.00007 0.00020 0.00027 0.00213 D11 0.88622 -0.00002 -0.00118 -0.00205 -0.00323 0.88299 D12 -2.25455 -0.00003 -0.00137 -0.00318 -0.00455 -2.25910 D13 -3.13472 -0.00001 -0.00109 -0.00187 -0.00296 -3.13768 D14 0.00770 -0.00002 -0.00128 -0.00300 -0.00428 0.00342 D15 -1.13398 -0.00002 -0.00104 -0.00194 -0.00299 -1.13696 D16 2.00844 -0.00003 -0.00123 -0.00307 -0.00431 2.00413 D17 -1.04076 0.00001 -0.00043 -0.00057 -0.00100 -1.04176 D18 1.00035 0.00002 -0.00050 -0.00028 -0.00078 0.99957 D19 3.12410 0.00000 -0.00046 -0.00050 -0.00096 3.12314 D20 -0.01106 0.00003 0.00218 0.00278 0.00496 -0.00610 D21 3.11783 0.00002 0.00346 0.00286 0.00632 3.12415 D22 3.12968 0.00004 0.00237 0.00396 0.00634 3.13602 D23 -0.02462 0.00003 0.00365 0.00404 0.00769 -0.01692 D24 -3.13886 -0.00001 0.00066 -0.00045 0.00021 -3.13865 D25 -0.01177 0.00004 -0.00031 0.00211 0.00180 -0.00997 D26 0.00367 -0.00003 0.00045 -0.00174 -0.00129 0.00238 D27 3.13076 0.00002 -0.00052 0.00082 0.00030 3.13105 D28 -0.86612 -0.00001 -0.00193 -0.00211 -0.00404 -0.87016 D29 -3.11485 -0.00002 -0.00166 -0.00180 -0.00346 -3.11832 D30 1.08542 0.00001 -0.00191 -0.00175 -0.00366 1.08176 D31 2.28782 0.00000 -0.00317 -0.00219 -0.00536 2.28246 D32 0.03908 -0.00001 -0.00290 -0.00188 -0.00478 0.03430 D33 -2.04383 0.00002 -0.00315 -0.00183 -0.00498 -2.04881 D34 -0.00983 0.00003 -0.00107 0.00130 0.00022 -0.00961 D35 -3.13148 0.00000 -0.00026 -0.00068 -0.00095 -3.13243 D36 3.11782 0.00002 0.00033 0.00138 0.00171 3.11953 D37 -0.00383 -0.00001 0.00114 -0.00060 0.00054 -0.00329 D38 0.88390 0.00001 0.00050 0.00047 0.00097 0.88486 D39 -2.25168 0.00000 0.00068 0.00065 0.00133 -2.25035 D40 3.12347 0.00001 0.00008 0.00018 0.00026 3.12373 D41 -0.01210 0.00000 0.00026 0.00036 0.00062 -0.01148 D42 -1.05802 -0.00001 -0.00031 0.00002 -0.00029 -1.05832 D43 2.08959 -0.00001 -0.00013 0.00020 0.00007 2.08965 D44 -1.08026 0.00000 0.00030 -0.00025 0.00005 -1.08021 D45 0.92506 -0.00003 -0.00015 -0.00081 -0.00096 0.92410 D46 0.93964 0.00000 -0.00015 -0.00045 -0.00060 0.93905 D47 2.94496 -0.00003 -0.00060 -0.00100 -0.00160 2.94335 D48 3.08569 0.00001 -0.00013 -0.00043 -0.00056 3.08513 D49 -1.19218 -0.00002 -0.00058 -0.00098 -0.00156 -1.19374 D50 0.05971 -0.00002 0.00043 0.00072 0.00116 0.06087 D51 -1.88437 0.00001 0.00006 0.00087 0.00093 -1.88345 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012536 0.001800 NO RMS Displacement 0.003978 0.001200 NO Predicted change in Energy=-1.001874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463441 1.975072 0.599403 2 6 0 0.678513 1.241691 -0.708147 3 6 0 1.430701 -0.055949 -0.423259 4 6 0 0.800628 -0.846853 0.663383 5 6 0 -0.425947 -0.171778 1.228380 6 6 0 -0.121561 1.250068 1.566304 7 1 0 0.758636 3.010696 0.673847 8 1 0 1.119432 1.856832 -1.517957 9 1 0 -0.889987 -0.740087 2.053882 10 1 0 -0.376227 1.615645 2.553489 11 6 0 1.237867 -2.029489 1.102977 12 1 0 2.102258 -2.533631 0.694890 13 6 0 2.526644 -0.401642 -1.099349 14 1 0 3.074748 -1.316629 -0.917304 15 1 0 0.756276 -2.589628 1.890679 16 1 0 2.952830 0.196220 -1.892801 17 16 0 -1.605854 -0.075832 -0.231496 18 8 0 -0.629973 0.907956 -1.219426 19 8 0 -1.722996 -1.420937 -0.775795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514527 0.000000 3 C 2.471128 1.526702 0.000000 4 C 2.842718 2.501605 1.484355 0.000000 5 C 2.407402 2.639671 2.487663 1.509780 0.000000 6 C 1.342667 2.411082 2.841401 2.462271 1.492813 7 H 1.079444 2.246265 3.325602 3.857792 3.440768 8 H 2.219802 1.108422 2.225755 3.488523 3.747775 9 H 3.364426 3.743854 3.462638 2.191590 1.104429 10 H 2.157007 3.448273 3.862672 3.319847 2.225593 11 C 4.109724 3.780697 2.502287 1.335308 2.497017 12 H 4.798254 4.271841 2.800027 2.130834 3.500683 13 C 3.576498 2.503831 1.333301 2.506904 3.766822 14 H 4.467059 3.511508 2.129856 2.809071 4.262570 15 H 4.752855 4.630222 3.496953 2.132015 2.771695 16 H 3.946195 2.769284 2.130732 3.500578 4.614469 17 S 3.029616 2.679812 3.042669 2.680753 1.879527 18 O 2.375379 1.443925 2.410264 2.944647 2.683133 19 O 4.266679 3.586281 3.454458 2.961332 2.694337 6 7 8 9 10 6 C 0.000000 7 H 2.161258 0.000000 8 H 3.379481 2.503114 0.000000 9 H 2.188362 4.323289 4.851782 0.000000 10 H 1.083067 2.601372 4.344173 2.462322 0.000000 11 C 3.580253 5.081071 4.689010 2.663558 4.242203 12 H 4.474496 5.704851 5.013862 3.743953 5.178201 13 C 4.104491 4.232509 2.693731 4.661628 5.083240 14 H 4.792978 5.159640 3.775567 4.987932 5.705599 15 H 3.952099 5.730996 5.614418 2.481455 4.405247 16 H 4.746355 4.395844 2.501897 5.587505 5.732964 17 S 2.682017 3.992131 3.580133 2.485287 3.482702 18 O 2.852335 3.151861 2.012437 3.673990 3.847089 19 O 3.896703 5.281982 4.401588 3.027298 4.703057 11 12 13 14 15 11 C 0.000000 12 H 1.080678 0.000000 13 C 3.026726 2.818647 0.000000 14 H 2.822027 2.241874 1.082016 0.000000 15 H 1.079889 1.801309 4.106306 3.857538 0.000000 16 H 4.107257 3.856385 1.081036 1.804209 5.186571 17 S 3.699235 4.544124 4.235193 4.890597 4.049995 18 O 4.184611 4.793142 3.419604 4.331860 4.881346 19 O 3.559049 4.246596 4.382133 4.800964 3.823966 16 17 18 19 16 H 0.000000 17 S 4.859582 0.000000 18 O 3.714361 1.701819 0.000000 19 O 5.072105 1.455779 2.610604 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 -0.146656 -1.909810 0.862490 2 6 0 -0.463872 -1.402427 -0.528814 3 6 0 -1.377426 -0.185088 -0.409128 4 6 0 -0.849382 0.825841 0.540873 5 6 0 0.458398 0.400714 1.164102 6 6 0 0.344573 -0.986288 1.704247 7 1 0 -0.303489 -2.953772 1.087759 8 1 0 -0.825638 -2.177385 -1.233913 9 1 0 0.849305 1.134894 1.890693 10 1 0 0.650974 -1.172844 2.726182 11 6 0 -1.434701 1.992642 0.821990 12 1 0 -2.360093 2.318713 0.369009 13 6 0 -2.513336 -0.082192 -1.099644 14 1 0 -3.175187 0.771232 -1.033461 15 1 0 -1.025561 2.715713 1.511869 16 1 0 -2.862653 -0.835984 -1.791320 17 16 0 1.631615 0.251799 -0.296722 18 8 0 0.786561 -0.978950 -1.113625 19 8 0 1.568553 1.510236 -1.025869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584656 1.1196939 0.9681473 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8158435524 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\Extras\Exo IRC product 70.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000416 0.000471 -0.002148 Ang= 0.26 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) = -0.323582786866E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020755 0.000013340 -0.000027475 2 6 0.000036124 0.000028264 0.000053984 3 6 -0.000015500 0.000027581 0.000015419 4 6 0.000028436 -0.000011660 -0.000021709 5 6 -0.000092995 0.000026875 -0.000079290 6 6 0.000032665 0.000028399 0.000037933 7 1 -0.000001867 0.000002243 -0.000005803 8 1 0.000017904 0.000011915 0.000024947 9 1 -0.000009365 -0.000004172 0.000019076 10 1 -0.000003435 -0.000010583 -0.000000013 11 6 0.000008299 -0.000001245 0.000017201 12 1 -0.000000339 -0.000003629 -0.000000988 13 6 0.000005830 -0.000013277 -0.000021653 14 1 -0.000006737 -0.000018311 -0.000014171 15 1 -0.000009562 -0.000011714 -0.000008454 16 1 -0.000003682 -0.000000483 -0.000007681 17 16 0.000002299 -0.000001495 0.000132676 18 8 0.000020929 0.000018160 -0.000099920 19 8 0.000011749 -0.000080211 -0.000014080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132676 RMS 0.000034252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086886 RMS 0.000021834 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.25D-06 DEPred=-1.00D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 5.9988D-02 Trust test= 1.24D+00 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00269 0.01207 0.01291 0.01378 0.01767 Eigenvalues --- 0.01914 0.02060 0.02937 0.02958 0.02967 Eigenvalues --- 0.03585 0.04958 0.05272 0.05338 0.06942 Eigenvalues --- 0.07972 0.08376 0.10616 0.11391 0.12934 Eigenvalues --- 0.14076 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16051 0.18221 0.20715 0.22103 Eigenvalues --- 0.25007 0.25044 0.28275 0.28637 0.29772 Eigenvalues --- 0.31231 0.32366 0.32781 0.33252 0.33747 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37563 0.51918 0.58382 0.59031 Eigenvalues --- 0.94216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.31091398D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37418 -0.25293 -0.27558 0.15433 Iteration 1 RMS(Cart)= 0.00244871 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86204 0.00000 0.00014 -0.00013 0.00001 2.86205 R2 2.53727 0.00002 -0.00004 0.00001 -0.00004 2.53724 R3 2.03985 0.00000 0.00000 0.00000 -0.00001 2.03985 R4 2.88505 0.00000 -0.00002 0.00006 0.00003 2.88508 R5 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R6 2.72862 0.00004 -0.00011 0.00018 0.00007 2.72870 R7 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R8 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R9 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R10 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R11 2.82101 0.00004 0.00023 -0.00008 0.00015 2.82115 R12 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R13 3.55179 -0.00009 -0.00068 0.00006 -0.00062 3.55117 R14 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R15 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R16 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R17 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R18 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R19 3.21597 0.00008 0.00011 0.00032 0.00043 3.21640 R20 2.75102 0.00008 -0.00008 0.00012 0.00005 2.75107 A1 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A2 2.07748 0.00000 0.00003 -0.00009 -0.00006 2.07741 A3 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A4 1.89699 0.00003 0.00026 0.00033 0.00059 1.89758 A5 2.00260 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A6 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86389 A7 1.99550 0.00000 -0.00004 -0.00003 -0.00008 1.99542 A8 1.89241 -0.00005 -0.00029 -0.00030 -0.00059 1.89182 A9 1.80293 0.00001 0.00008 0.00021 0.00030 1.80322 A10 1.96098 0.00000 0.00009 0.00000 0.00008 1.96106 A11 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A12 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A13 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A14 2.18207 0.00001 0.00004 0.00004 0.00009 2.18216 A15 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A16 1.92297 0.00001 -0.00031 -0.00015 -0.00046 1.92251 A17 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A18 1.81539 -0.00003 0.00034 -0.00001 0.00033 1.81573 A19 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A20 1.82886 0.00004 0.00012 0.00027 0.00039 1.82925 A21 1.92097 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A22 2.02654 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A23 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A24 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A25 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A26 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A27 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A28 2.15354 0.00000 0.00002 0.00000 0.00002 2.15356 A29 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A30 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97301 A31 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A32 1.86895 -0.00004 -0.00008 0.00008 -0.00001 1.86894 A33 1.94253 0.00001 -0.00046 0.00006 -0.00040 1.94213 A34 2.03499 -0.00003 -0.00010 -0.00025 -0.00035 2.03464 D1 -0.92919 0.00002 0.00019 0.00033 0.00052 -0.92867 D2 3.09541 0.00001 -0.00001 0.00034 0.00033 3.09574 D3 1.10910 -0.00001 -0.00007 0.00020 0.00013 1.10923 D4 2.23775 0.00001 0.00012 0.00034 0.00046 2.23821 D5 -0.02084 0.00000 -0.00008 0.00036 0.00028 -0.02056 D6 -2.00714 -0.00002 -0.00014 0.00021 0.00007 -2.00707 D7 0.03637 -0.00002 0.00013 -0.00013 0.00000 0.03637 D8 -3.11207 -0.00001 0.00009 -0.00005 0.00004 -3.11203 D9 -3.13261 -0.00001 0.00021 -0.00015 0.00006 -3.13256 D10 0.00213 0.00000 0.00016 -0.00006 0.00010 0.00223 D11 0.88299 -0.00002 -0.00116 -0.00093 -0.00209 0.88090 D12 -2.25910 -0.00002 -0.00262 -0.00143 -0.00405 -2.26315 D13 -3.13768 -0.00001 -0.00092 -0.00110 -0.00202 -3.13970 D14 0.00342 -0.00002 -0.00238 -0.00159 -0.00397 -0.00056 D15 -1.13696 -0.00003 -0.00103 -0.00105 -0.00208 -1.13904 D16 2.00413 -0.00004 -0.00249 -0.00154 -0.00403 2.00010 D17 -1.04176 0.00001 -0.00039 -0.00026 -0.00065 -1.04241 D18 0.99957 0.00003 -0.00028 0.00002 -0.00026 0.99930 D19 3.12314 0.00001 -0.00043 -0.00005 -0.00048 3.12266 D20 -0.00610 0.00001 0.00167 0.00115 0.00282 -0.00328 D21 3.12415 0.00001 0.00140 0.00135 0.00274 3.12689 D22 3.13602 0.00002 0.00319 0.00166 0.00486 3.14087 D23 -0.01692 0.00002 0.00292 0.00186 0.00478 -0.01214 D24 -3.13865 0.00002 0.00086 0.00090 0.00176 -3.13689 D25 -0.00997 0.00000 0.00107 0.00008 0.00114 -0.00883 D26 0.00238 0.00001 -0.00080 0.00034 -0.00047 0.00191 D27 3.13105 -0.00001 -0.00060 -0.00049 -0.00108 3.12997 D28 -0.87016 0.00001 -0.00128 -0.00085 -0.00213 -0.87229 D29 -3.11832 0.00001 -0.00134 -0.00034 -0.00168 -3.12000 D30 1.08176 0.00004 -0.00110 -0.00061 -0.00171 1.08005 D31 2.28246 0.00001 -0.00101 -0.00104 -0.00206 2.28040 D32 0.03430 0.00001 -0.00108 -0.00053 -0.00161 0.03269 D33 -2.04881 0.00004 -0.00083 -0.00080 -0.00164 -2.05044 D34 -0.00961 0.00000 0.00026 0.00003 0.00029 -0.00932 D35 -3.13243 0.00001 0.00034 0.00020 0.00054 -3.13189 D36 3.11953 0.00000 -0.00004 0.00025 0.00021 3.11974 D37 -0.00329 0.00001 0.00004 0.00042 0.00046 -0.00283 D38 0.88486 -0.00001 0.00029 0.00027 0.00056 0.88542 D39 -2.25035 -0.00001 0.00033 0.00019 0.00052 -2.24983 D40 3.12373 0.00000 0.00024 -0.00010 0.00015 3.12388 D41 -0.01148 0.00000 0.00028 -0.00018 0.00011 -0.01138 D42 -1.05832 0.00001 -0.00003 0.00021 0.00018 -1.05813 D43 2.08965 0.00000 0.00001 0.00013 0.00014 2.08979 D44 -1.08021 -0.00002 -0.00014 -0.00023 -0.00037 -1.08057 D45 0.92410 -0.00001 -0.00061 -0.00013 -0.00074 0.92336 D46 0.93905 -0.00001 -0.00029 -0.00029 -0.00058 0.93846 D47 2.94335 0.00000 -0.00077 -0.00019 -0.00096 2.94239 D48 3.08513 0.00000 -0.00017 -0.00034 -0.00051 3.08463 D49 -1.19374 0.00000 -0.00065 -0.00024 -0.00088 -1.19463 D50 0.06087 0.00000 0.00047 0.00034 0.00081 0.06168 D51 -1.88345 0.00003 0.00064 0.00022 0.00086 -1.88259 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007691 0.001800 NO RMS Displacement 0.002449 0.001200 NO Predicted change in Energy=-3.472375D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463249 1.975211 0.600739 2 6 0 0.679464 1.242551 -0.707034 3 6 0 1.430765 -0.055810 -0.422993 4 6 0 0.801093 -0.846357 0.664153 5 6 0 -0.426627 -0.171999 1.227701 6 6 0 -0.122566 1.249727 1.566761 7 1 0 0.758432 3.010780 0.675957 8 1 0 1.121384 1.858291 -1.515832 9 1 0 -0.891522 -0.740745 2.052479 10 1 0 -0.378159 1.614661 2.553926 11 6 0 1.239410 -2.028039 1.105228 12 1 0 2.104721 -2.531542 0.698307 13 6 0 2.524516 -0.403439 -1.101672 14 1 0 3.071075 -1.319714 -0.921374 15 1 0 0.757764 -2.588109 1.892943 16 1 0 2.949931 0.193750 -1.896058 17 16 0 -1.604829 -0.075973 -0.233121 18 8 0 -0.628624 0.909231 -1.219708 19 8 0 -1.720051 -1.420750 -0.778703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514532 0.000000 3 C 2.471671 1.526720 0.000000 4 C 2.842430 2.501696 1.484365 0.000000 5 C 2.407379 2.639619 2.487608 1.509848 0.000000 6 C 1.342648 2.411108 2.841898 2.461994 1.492890 7 H 1.079442 2.246227 3.326214 3.857391 3.440766 8 H 2.219613 1.108415 2.225712 3.488559 3.747718 9 H 3.364428 3.743844 3.462675 2.191700 1.104472 10 H 2.157060 3.448317 3.863254 3.319411 2.225619 11 C 4.108887 3.780819 2.502352 1.335306 2.497111 12 H 4.797371 4.272015 2.800139 2.130836 3.500774 13 C 3.578407 2.503845 1.333320 2.506891 3.766801 14 H 4.469241 3.511545 2.129895 2.809053 4.262592 15 H 4.751886 4.630331 3.497003 2.132018 2.771807 16 H 3.948567 2.769256 2.130742 3.500572 4.614410 17 S 3.029789 2.679756 3.041593 2.680868 1.879197 18 O 2.375400 1.443964 2.409801 2.945354 2.683220 19 O 4.266405 3.585524 3.452134 2.961068 2.694064 6 7 8 9 10 6 C 0.000000 7 H 2.161248 0.000000 8 H 3.379369 2.502779 0.000000 9 H 2.188423 4.323321 4.851765 0.000000 10 H 1.083052 2.601491 4.344067 2.462301 0.000000 11 C 3.579350 5.079893 4.689078 2.663698 4.240816 12 H 4.473591 5.703536 5.013980 3.744090 5.176776 13 C 4.106158 4.235081 2.693646 4.661734 5.085435 14 H 4.795017 5.162651 3.775499 4.988104 5.708370 15 H 3.950995 5.729626 5.614485 2.481602 4.403464 16 H 4.748308 4.399270 2.501769 5.587574 5.735636 17 S 2.682193 3.992427 3.580358 2.484894 3.482900 18 O 2.852444 3.151822 2.012693 3.674063 3.847165 19 O 3.896743 5.281797 4.401048 3.027285 4.703277 11 12 13 14 15 11 C 0.000000 12 H 1.080677 0.000000 13 C 3.026752 2.818683 0.000000 14 H 2.822026 2.241814 1.082033 0.000000 15 H 1.079887 1.801291 4.106326 3.857540 0.000000 16 H 4.107304 3.856465 1.081046 1.804234 5.186604 17 S 3.700195 4.545123 4.232388 4.887194 4.051275 18 O 4.185980 4.794671 3.417503 4.329546 4.882832 19 O 3.560393 4.247858 4.376709 4.794314 3.826223 16 17 18 19 16 H 0.000000 17 S 4.856330 0.000000 18 O 3.711524 1.702044 0.000000 19 O 5.065947 1.455803 2.610461 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 -0.141374 -1.910373 0.862969 2 6 0 -0.460477 -1.403872 -0.528231 3 6 0 -1.376416 -0.188251 -0.409088 4 6 0 -0.851626 0.823138 0.542241 5 6 0 0.458069 0.401655 1.164085 6 6 0 0.347943 -0.985635 1.704475 7 1 0 -0.295591 -2.954702 1.088331 8 1 0 -0.820929 -2.179917 -1.232797 9 1 0 0.847638 1.136844 1.890439 10 1 0 0.655324 -1.171257 2.726269 11 6 0 -1.440965 1.987397 0.825479 12 1 0 -2.367864 2.310774 0.373652 13 6 0 -2.510462 -0.086043 -1.102799 14 1 0 -3.173174 0.766861 -1.038275 15 1 0 -1.033844 2.711050 1.515939 16 1 0 -2.856946 -0.839690 -1.796070 17 16 0 1.630457 0.256180 -0.297328 18 8 0 0.788708 -0.977495 -1.113698 19 8 0 1.562532 1.514126 -1.026930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576737 1.1198706 0.9688622 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8224960895 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\Extras\Exo IRC product 70.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000194 -0.000034 -0.001304 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587790199E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000303 -0.000008180 -0.000031677 2 6 0.000036362 0.000025851 0.000062551 3 6 -0.000018519 0.000000333 -0.000014978 4 6 0.000009391 -0.000011294 -0.000029418 5 6 -0.000019499 0.000030630 -0.000001212 6 6 -0.000005416 -0.000001352 0.000018483 7 1 -0.000003389 0.000006142 -0.000003896 8 1 0.000004042 0.000004559 0.000011451 9 1 0.000006645 -0.000000105 0.000015431 10 1 0.000000889 -0.000005251 0.000001491 11 6 -0.000008756 0.000000566 0.000002738 12 1 0.000003664 0.000000949 0.000002401 13 6 -0.000012666 -0.000013845 -0.000017835 14 1 0.000001186 -0.000001302 0.000001805 15 1 -0.000002108 -0.000003154 0.000000176 16 1 0.000004671 0.000006191 0.000005516 17 16 0.000002069 0.000038867 0.000035953 18 8 0.000003730 0.000012338 -0.000047888 19 8 -0.000002598 -0.000081944 -0.000011091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081944 RMS 0.000020459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080057 RMS 0.000013399 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.00D-07 DEPred=-3.47D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.26D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00247 0.01182 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02048 0.02919 0.02961 0.02967 Eigenvalues --- 0.03755 0.04961 0.05281 0.05394 0.06936 Eigenvalues --- 0.08022 0.08233 0.10620 0.11450 0.12229 Eigenvalues --- 0.13616 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17757 0.20635 0.21728 Eigenvalues --- 0.25012 0.25047 0.28145 0.28694 0.29757 Eigenvalues --- 0.31309 0.32187 0.32782 0.33179 0.33618 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36064 0.37610 0.51870 0.58398 0.59052 Eigenvalues --- 0.94147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.36363229D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53971 -0.55546 -0.17265 0.23565 -0.04724 Iteration 1 RMS(Cart)= 0.00078421 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86194 R2 2.53724 0.00002 -0.00003 0.00002 0.00000 2.53724 R3 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R4 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R5 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R6 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R7 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R8 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R9 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R10 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R11 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R12 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R13 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R14 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R15 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R16 2.04069 0.00000 0.00000 0.00000 0.00001 2.04070 R17 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R18 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R19 3.21640 0.00003 0.00025 0.00003 0.00027 3.21667 R20 2.75107 0.00008 0.00009 0.00004 0.00013 2.75120 A1 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A2 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A3 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A4 1.89758 0.00002 0.00031 0.00011 0.00042 1.89800 A5 2.00232 -0.00001 -0.00021 0.00002 -0.00019 2.00214 A6 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A7 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A8 1.89182 -0.00003 -0.00035 -0.00010 -0.00045 1.89137 A9 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A10 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A11 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A12 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A13 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A14 2.18216 0.00001 0.00002 0.00006 0.00008 2.18225 A15 2.13990 -0.00001 0.00001 -0.00007 -0.00005 2.13985 A16 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A17 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A18 1.81573 -0.00003 -0.00018 -0.00008 -0.00026 1.81547 A19 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98932 A20 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A21 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A22 2.02644 -0.00001 -0.00005 -0.00001 -0.00005 2.02638 A23 2.18547 0.00001 0.00010 -0.00001 0.00009 2.18555 A24 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A27 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A28 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A29 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A30 1.97301 0.00000 0.00001 0.00001 0.00002 1.97303 A31 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A32 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A33 1.94213 0.00002 0.00003 0.00007 0.00010 1.94223 A34 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 D1 -0.92867 0.00001 0.00034 0.00004 0.00038 -0.92829 D2 3.09574 0.00000 0.00028 -0.00010 0.00018 3.09593 D3 1.10923 0.00000 0.00013 -0.00003 0.00010 1.10932 D4 2.23821 0.00001 0.00026 0.00022 0.00048 2.23869 D5 -0.02056 0.00000 0.00020 0.00008 0.00028 -0.02028 D6 -2.00707 -0.00001 0.00005 0.00015 0.00020 -2.00688 D7 0.03637 -0.00001 -0.00016 0.00010 -0.00006 0.03631 D8 -3.11203 -0.00001 -0.00008 0.00002 -0.00007 -3.11210 D9 -3.13256 0.00000 -0.00007 -0.00010 -0.00017 -3.13272 D10 0.00223 0.00000 0.00001 -0.00018 -0.00017 0.00206 D11 0.88090 -0.00001 -0.00064 -0.00020 -0.00084 0.88006 D12 -2.26315 -0.00001 -0.00130 -0.00007 -0.00137 -2.26452 D13 -3.13970 -0.00001 -0.00068 -0.00007 -0.00074 -3.14044 D14 -0.00056 0.00000 -0.00134 0.00007 -0.00127 -0.00183 D15 -1.13904 -0.00003 -0.00070 -0.00020 -0.00090 -1.13993 D16 2.00010 -0.00002 -0.00136 -0.00007 -0.00142 1.99868 D17 -1.04241 0.00000 -0.00016 -0.00010 -0.00026 -1.04267 D18 0.99930 0.00002 0.00006 -0.00003 0.00004 0.99934 D19 3.12266 0.00000 -0.00004 -0.00009 -0.00013 3.12253 D20 -0.00328 0.00000 0.00066 0.00021 0.00087 -0.00241 D21 3.12689 0.00001 0.00035 0.00049 0.00083 3.12773 D22 3.14087 0.00000 0.00135 0.00007 0.00142 -3.14089 D23 -0.01214 0.00000 0.00104 0.00035 0.00138 -0.01076 D24 -3.13689 0.00000 0.00045 -0.00007 0.00038 -3.13651 D25 -0.00883 0.00000 0.00059 0.00008 0.00067 -0.00816 D26 0.00191 0.00000 -0.00031 0.00008 -0.00022 0.00169 D27 3.12997 0.00001 -0.00017 0.00024 0.00007 3.13004 D28 -0.87229 0.00001 -0.00041 -0.00006 -0.00048 -0.87277 D29 -3.12000 0.00001 -0.00020 -0.00012 -0.00031 -3.12031 D30 1.08005 0.00002 -0.00021 -0.00009 -0.00031 1.07974 D31 2.28040 0.00000 -0.00011 -0.00033 -0.00044 2.27996 D32 0.03269 0.00000 0.00011 -0.00038 -0.00028 0.03242 D33 -2.05044 0.00002 0.00009 -0.00036 -0.00027 -2.05071 D34 -0.00932 0.00000 0.00051 -0.00030 0.00021 -0.00911 D35 -3.13189 0.00000 0.00019 0.00003 0.00023 -3.13166 D36 3.11974 0.00001 0.00017 0.00000 0.00017 3.11991 D37 -0.00283 0.00001 -0.00015 0.00034 0.00018 -0.00265 D38 0.88542 -0.00001 0.00012 -0.00011 0.00001 0.88543 D39 -2.24983 -0.00001 0.00005 -0.00004 0.00001 -2.24982 D40 3.12388 -0.00001 0.00000 -0.00012 -0.00012 3.12376 D41 -0.01138 0.00000 -0.00007 -0.00005 -0.00011 -0.01149 D42 -1.05813 0.00001 0.00020 -0.00004 0.00016 -1.05798 D43 2.08979 0.00001 0.00013 0.00003 0.00016 2.08996 D44 -1.08057 -0.00002 -0.00027 -0.00009 -0.00035 -1.08093 D45 0.92336 0.00000 -0.00025 -0.00003 -0.00027 0.92308 D46 0.93846 -0.00001 -0.00023 -0.00008 -0.00030 0.93816 D47 2.94239 0.00001 -0.00021 -0.00001 -0.00022 2.94217 D48 3.08463 0.00000 -0.00023 0.00000 -0.00022 3.08441 D49 -1.19463 0.00001 -0.00021 0.00007 -0.00014 -1.19477 D50 0.06168 0.00000 0.00024 0.00011 0.00035 0.06203 D51 -1.88259 0.00002 0.00034 0.00017 0.00051 -1.88207 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002795 0.001800 NO RMS Displacement 0.000784 0.001200 YES Predicted change in Energy=-7.514531D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463129 1.975376 0.601157 2 6 0 0.679867 1.242918 -0.706570 3 6 0 1.430742 -0.055772 -0.422982 4 6 0 0.801185 -0.846193 0.664318 5 6 0 -0.426752 -0.171928 1.227603 6 6 0 -0.122916 1.249767 1.566946 7 1 0 0.758094 3.011008 0.676503 8 1 0 1.122153 1.858911 -1.514960 9 1 0 -0.891745 -0.740761 2.052301 10 1 0 -0.378844 1.614511 2.554091 11 6 0 1.239641 -2.027686 1.105760 12 1 0 2.105174 -2.531087 0.699179 13 6 0 2.523747 -0.404059 -1.102535 14 1 0 3.069799 -1.320752 -0.922794 15 1 0 0.757902 -2.587710 1.893458 16 1 0 2.949128 0.193103 -1.896965 17 16 0 -1.604274 -0.076262 -0.233696 18 8 0 -0.628027 0.909553 -1.219880 19 8 0 -1.718571 -1.421211 -0.779234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514471 0.000000 3 C 2.471982 1.526705 0.000000 4 C 2.842450 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487610 1.509885 0.000000 6 C 1.342648 2.411096 2.842199 2.462062 1.492879 7 H 1.079452 2.246142 3.326629 3.857461 3.440734 8 H 2.219421 1.108404 2.225680 3.488533 3.747675 9 H 3.364357 3.743837 3.462684 2.191717 1.104499 10 H 2.157103 3.448313 3.863600 3.319454 2.225585 11 C 4.108783 3.780838 2.502403 1.335305 2.497108 12 H 4.797304 4.272088 2.800230 2.130838 3.500787 13 C 3.579165 2.503839 1.333325 2.506885 3.766812 14 H 4.470080 3.511542 2.129905 2.809046 4.262613 15 H 4.751703 4.630329 3.497044 2.132027 2.771781 16 H 3.949342 2.769240 2.130742 3.500566 4.614405 17 S 3.029909 2.679766 3.040981 2.680570 1.879123 18 O 2.375452 1.444024 2.409445 2.945419 2.683334 19 O 4.266392 3.585438 3.451016 2.960348 2.693863 6 7 8 9 10 6 C 0.000000 7 H 2.161257 0.000000 8 H 3.379260 2.502475 0.000000 9 H 2.188349 4.323258 4.851745 0.000000 10 H 1.083048 2.601570 4.343950 2.462146 0.000000 11 C 3.579239 5.079822 4.689095 2.663630 4.240608 12 H 4.473507 5.703504 5.014062 3.744026 5.176584 13 C 4.106835 4.236176 2.693620 4.661753 5.086312 14 H 4.795811 5.163901 3.775479 4.988127 5.709434 15 H 3.950783 5.729452 5.614484 2.481489 4.403100 16 H 4.748965 4.400449 2.501735 5.587585 5.736523 17 S 2.682366 3.992553 3.580494 2.484963 3.483123 18 O 2.852592 3.151779 2.012829 3.674269 3.847325 19 O 3.896768 5.281819 4.401160 3.027251 4.703353 11 12 13 14 15 11 C 0.000000 12 H 1.080679 0.000000 13 C 3.026824 2.818798 0.000000 14 H 2.822103 2.241920 1.082038 0.000000 15 H 1.079892 1.801291 4.106399 3.857632 0.000000 16 H 4.107384 3.856609 1.081050 1.804253 5.186684 17 S 3.700006 4.544933 4.231180 4.885751 4.051176 18 O 4.186187 4.794912 3.416581 4.328561 4.883085 19 O 3.559780 4.247182 4.374515 4.791575 3.825823 16 17 18 19 16 H 0.000000 17 S 4.855150 0.000000 18 O 3.710496 1.702189 0.000000 19 O 5.063867 1.455872 2.610731 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 -0.139619 -1.910895 0.862730 2 6 0 -0.459721 -1.404291 -0.528136 3 6 0 -1.376085 -0.189020 -0.408879 4 6 0 -0.851957 0.822208 0.542980 5 6 0 0.458298 0.401428 1.164211 6 6 0 0.349389 -0.986060 1.704308 7 1 0 -0.292881 -2.955437 1.087806 8 1 0 -0.820063 -2.180525 -1.232532 9 1 0 0.847546 1.136664 1.890731 10 1 0 0.657325 -1.171672 2.725932 11 6 0 -1.442154 1.985800 0.827166 12 1 0 -2.369529 2.308662 0.375941 13 6 0 -2.509638 -0.086664 -1.103385 14 1 0 -3.172472 0.766166 -1.039048 15 1 0 -1.035337 2.709404 1.517865 16 1 0 -2.855670 -0.840231 -1.796976 17 16 0 1.629880 0.257547 -0.297909 18 8 0 0.788904 -0.976903 -1.114206 19 8 0 1.560085 1.515803 -1.026938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572624 1.1201250 0.9691567 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268406552 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\Extras\Exo IRC product 70.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 -0.000129 -0.000365 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588811295E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001584 -0.000006482 -0.000008162 2 6 0.000015829 0.000003867 0.000017017 3 6 0.000002574 -0.000003481 0.000001005 4 6 0.000008689 -0.000005663 -0.000013652 5 6 0.000001994 0.000008610 0.000015951 6 6 -0.000003653 -0.000006931 0.000001615 7 1 -0.000000975 0.000003467 0.000001092 8 1 0.000000808 0.000001429 -0.000002761 9 1 0.000002404 0.000000538 0.000000816 10 1 0.000000862 0.000000527 -0.000000495 11 6 -0.000003896 0.000002349 -0.000001035 12 1 0.000000733 0.000000684 0.000000271 13 6 0.000002574 0.000000402 0.000005139 14 1 -0.000003305 -0.000001203 -0.000002045 15 1 0.000001514 0.000001313 0.000001411 16 1 -0.000000911 0.000000009 -0.000000056 17 16 -0.000001352 0.000028061 -0.000014511 18 8 -0.000019498 -0.000001676 0.000000404 19 8 -0.000002807 -0.000025820 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028061 RMS 0.000007892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024825 RMS 0.000003986 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.02D-07 DEPred=-7.51D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.12D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00240 0.01195 0.01229 0.01322 0.01762 Eigenvalues --- 0.01899 0.02055 0.02898 0.02955 0.02994 Eigenvalues --- 0.03858 0.04961 0.05279 0.05323 0.07015 Eigenvalues --- 0.07152 0.08248 0.09997 0.11240 0.11812 Eigenvalues --- 0.13322 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16006 0.16016 0.17898 0.20685 0.22397 Eigenvalues --- 0.24956 0.25056 0.28109 0.28698 0.29813 Eigenvalues --- 0.31376 0.31937 0.32793 0.33194 0.33900 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35993 Eigenvalues --- 0.36060 0.37635 0.51682 0.58421 0.59196 Eigenvalues --- 0.91291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.16749291D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09831 -0.09094 -0.03501 0.03154 -0.00390 Iteration 1 RMS(Cart)= 0.00008361 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86194 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R3 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R4 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R5 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R6 2.72881 0.00002 0.00002 0.00004 0.00006 2.72887 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R8 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R9 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R10 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R11 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R12 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R13 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R20 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 A1 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A2 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A3 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A4 1.89800 0.00000 0.00003 0.00002 0.00006 1.89806 A5 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A6 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A7 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A8 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A9 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A10 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A11 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A12 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A13 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A14 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A15 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A16 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A17 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A18 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A19 1.98932 0.00000 -0.00002 0.00000 -0.00001 1.98931 A20 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A21 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A22 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A23 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18556 A24 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A31 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A32 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A33 1.94223 0.00001 0.00003 0.00004 0.00008 1.94230 A34 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 D1 -0.92829 0.00000 0.00003 0.00003 0.00006 -0.92823 D2 3.09593 0.00000 0.00002 0.00000 0.00002 3.09595 D3 1.10932 0.00000 0.00001 0.00003 0.00004 1.10936 D4 2.23869 0.00000 0.00005 0.00003 0.00008 2.23877 D5 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 D6 -2.00688 0.00000 0.00003 0.00003 0.00006 -2.00682 D7 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D8 -3.11210 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D9 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D10 0.00206 0.00000 -0.00002 -0.00001 -0.00004 0.00202 D11 0.88006 0.00000 -0.00002 -0.00004 -0.00006 0.88000 D12 -2.26452 0.00000 -0.00005 -0.00009 -0.00014 -2.26466 D13 -3.14044 0.00000 -0.00002 -0.00001 -0.00002 -3.14046 D14 -0.00183 0.00000 -0.00005 -0.00006 -0.00011 -0.00194 D15 -1.13993 0.00000 -0.00003 -0.00002 -0.00005 -1.13999 D16 1.99868 0.00000 -0.00006 -0.00007 -0.00013 1.99854 D17 -1.04267 0.00000 -0.00001 -0.00002 -0.00002 -1.04269 D18 0.99934 0.00000 0.00002 0.00000 0.00002 0.99936 D19 3.12253 0.00000 0.00001 -0.00001 0.00000 3.12252 D20 -0.00241 0.00000 -0.00001 0.00003 0.00002 -0.00238 D21 3.12773 0.00000 -0.00004 0.00013 0.00009 3.12782 D22 -3.14089 0.00000 0.00002 0.00009 0.00011 -3.14078 D23 -0.01076 0.00000 -0.00001 0.00019 0.00018 -0.01058 D24 -3.13651 0.00000 0.00005 0.00012 0.00017 -3.13634 D25 -0.00816 0.00000 0.00002 0.00003 0.00006 -0.00810 D26 0.00169 0.00000 0.00001 0.00006 0.00007 0.00176 D27 3.13004 0.00000 -0.00001 -0.00002 -0.00004 3.13000 D28 -0.87277 0.00000 0.00003 -0.00002 0.00001 -0.87276 D29 -3.12031 0.00000 0.00004 -0.00002 0.00002 -3.12029 D30 1.07974 0.00000 0.00004 -0.00002 0.00002 1.07976 D31 2.27996 0.00000 0.00006 -0.00012 -0.00006 2.27990 D32 0.03242 0.00000 0.00006 -0.00012 -0.00005 0.03237 D33 -2.05071 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D34 -0.00911 0.00000 0.00001 -0.00001 0.00000 -0.00911 D35 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D36 3.11991 0.00000 -0.00003 0.00011 0.00008 3.11999 D37 -0.00265 0.00000 0.00002 -0.00004 -0.00002 -0.00267 D38 0.88543 0.00000 -0.00002 0.00001 -0.00001 0.88542 D39 -2.24982 0.00000 -0.00003 0.00000 -0.00003 -2.24985 D40 3.12376 0.00000 -0.00002 0.00000 -0.00002 3.12374 D41 -0.01149 0.00000 -0.00003 -0.00001 -0.00003 -0.01152 D42 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D43 2.08996 0.00000 0.00001 -0.00001 0.00001 2.08996 D44 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D45 0.92308 0.00000 -0.00001 0.00004 0.00003 0.92312 D46 0.93816 0.00000 -0.00002 0.00001 -0.00001 0.93815 D47 2.94217 0.00000 0.00001 0.00004 0.00005 2.94222 D48 3.08441 0.00000 -0.00001 0.00001 0.00000 3.08440 D49 -1.19477 0.00000 0.00002 0.00004 0.00006 -1.19471 D50 0.06203 0.00000 0.00001 0.00001 0.00002 0.06205 D51 -1.88207 0.00001 0.00003 0.00004 0.00008 -1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000327 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-4.213956D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,18) 1.444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,13) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,10) 1.083 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0799 -DE/DX = 0.0 ! ! R17 R(13,14) 1.082 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0811 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7022 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9744 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.9837 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7475 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.7141 -DE/DX = 0.0 ! ! A6 A(1,2,18) 106.7967 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.3285 -DE/DX = 0.0 ! ! A8 A(3,2,18) 108.3676 -DE/DX = 0.0 ! ! A9 A(8,2,18) 103.3239 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(2,3,13) 122.0535 -DE/DX = 0.0 ! ! A12 A(4,3,13) 125.5855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3586 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0336 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6045 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1547 -DE/DX = 0.0 ! ! A17 A(4,5,9) 113.0138 -DE/DX = 0.0 ! ! A18 A(4,5,17) 104.0188 -DE/DX = 0.0 ! ! A19 A(6,5,9) 113.9799 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.8221 -DE/DX = 0.0 ! ! A21 A(9,5,17) 110.0632 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1033 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,10) 118.6725 -DE/DX = 0.0 ! ! A25 A(4,11,12) 123.4198 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.6087 -DE/DX = 0.0 ! ! A27 A(12,11,15) 112.9636 -DE/DX = 0.0 ! ! A28 A(3,13,14) 123.3897 -DE/DX = 0.0 ! ! A29 A(3,13,16) 123.5601 -DE/DX = 0.0 ! ! A30 A(14,13,16) 113.0464 -DE/DX = 0.0 ! ! A31 A(5,17,18) 96.9288 -DE/DX = 0.0 ! ! A32 A(5,17,19) 107.0713 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2815 -DE/DX = 0.0 ! ! A34 A(2,18,17) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1873 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 177.3835 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 63.5596 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 128.2675 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -1.1618 -DE/DX = 0.0 ! ! D6 D(7,1,2,18) -114.9857 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -178.3099 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.4918 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.4236 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) -129.7472 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -179.934 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) -0.1048 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -65.3135 -DE/DX = 0.0 ! ! D16 D(18,2,3,13) 114.5157 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -59.7407 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) 57.2579 -DE/DX = 0.0 ! ! D19 D(8,2,18,17) 178.9075 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.1379 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.2056 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) -179.9599 -DE/DX = 0.0 ! ! D23 D(13,3,4,11) -0.6164 -DE/DX = 0.0 ! ! D24 D(2,3,13,14) -179.7088 -DE/DX = 0.0 ! ! D25 D(2,3,13,16) -0.4675 -DE/DX = 0.0 ! ! D26 D(4,3,13,14) 0.0969 -DE/DX = 0.0 ! ! D27 D(4,3,13,16) 179.3382 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -50.0059 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -178.7807 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 61.8646 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 130.6323 -DE/DX = 0.0 ! ! D32 D(11,4,5,9) 1.8575 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) -117.4973 -DE/DX = 0.0 ! ! D34 D(3,4,11,12) -0.5217 -DE/DX = 0.0 ! ! D35 D(3,4,11,15) -179.4309 -DE/DX = 0.0 ! ! D36 D(5,4,11,12) 178.7575 -DE/DX = 0.0 ! ! D37 D(5,4,11,15) -0.1517 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.7314 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) -128.9053 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 178.9784 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -0.6584 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) -60.6176 -DE/DX = 0.0 ! ! D43 D(17,5,6,10) 119.7456 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) -61.9326 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) 52.8888 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) 53.7526 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) 168.574 -DE/DX = 0.0 ! ! D48 D(9,5,17,18) 176.7234 -DE/DX = 0.0 ! ! D49 D(9,5,17,19) -68.4551 -DE/DX = 0.0 ! ! D50 D(5,17,18,2) 3.5541 -DE/DX = 0.0 ! ! D51 D(19,17,18,2) -107.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463129 1.975376 0.601157 2 6 0 0.679867 1.242918 -0.706570 3 6 0 1.430742 -0.055772 -0.422982 4 6 0 0.801185 -0.846193 0.664318 5 6 0 -0.426752 -0.171928 1.227603 6 6 0 -0.122916 1.249767 1.566946 7 1 0 0.758094 3.011008 0.676503 8 1 0 1.122153 1.858911 -1.514960 9 1 0 -0.891745 -0.740761 2.052301 10 1 0 -0.378844 1.614511 2.554091 11 6 0 1.239641 -2.027686 1.105760 12 1 0 2.105174 -2.531087 0.699179 13 6 0 2.523747 -0.404059 -1.102535 14 1 0 3.069799 -1.320752 -0.922794 15 1 0 0.757902 -2.587710 1.893458 16 1 0 2.949128 0.193103 -1.896965 17 16 0 -1.604274 -0.076262 -0.233696 18 8 0 -0.628027 0.909553 -1.219880 19 8 0 -1.718571 -1.421211 -0.779234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514471 0.000000 3 C 2.471982 1.526705 0.000000 4 C 2.842450 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487610 1.509885 0.000000 6 C 1.342648 2.411096 2.842199 2.462062 1.492879 7 H 1.079452 2.246142 3.326629 3.857461 3.440734 8 H 2.219421 1.108404 2.225680 3.488533 3.747675 9 H 3.364357 3.743837 3.462684 2.191717 1.104499 10 H 2.157103 3.448313 3.863600 3.319454 2.225585 11 C 4.108783 3.780838 2.502403 1.335305 2.497108 12 H 4.797304 4.272088 2.800230 2.130838 3.500787 13 C 3.579165 2.503839 1.333325 2.506885 3.766812 14 H 4.470080 3.511542 2.129905 2.809046 4.262613 15 H 4.751703 4.630329 3.497044 2.132027 2.771781 16 H 3.949342 2.769240 2.130742 3.500566 4.614405 17 S 3.029909 2.679766 3.040981 2.680570 1.879123 18 O 2.375452 1.444024 2.409445 2.945419 2.683334 19 O 4.266392 3.585438 3.451016 2.960348 2.693863 6 7 8 9 10 6 C 0.000000 7 H 2.161257 0.000000 8 H 3.379260 2.502475 0.000000 9 H 2.188349 4.323258 4.851745 0.000000 10 H 1.083048 2.601570 4.343950 2.462146 0.000000 11 C 3.579239 5.079822 4.689095 2.663630 4.240608 12 H 4.473507 5.703504 5.014062 3.744026 5.176584 13 C 4.106835 4.236176 2.693620 4.661753 5.086312 14 H 4.795811 5.163901 3.775479 4.988127 5.709434 15 H 3.950783 5.729452 5.614484 2.481489 4.403100 16 H 4.748965 4.400449 2.501735 5.587585 5.736523 17 S 2.682366 3.992553 3.580494 2.484963 3.483123 18 O 2.852592 3.151779 2.012829 3.674269 3.847325 19 O 3.896768 5.281819 4.401160 3.027251 4.703353 11 12 13 14 15 11 C 0.000000 12 H 1.080679 0.000000 13 C 3.026824 2.818798 0.000000 14 H 2.822103 2.241920 1.082038 0.000000 15 H 1.079892 1.801291 4.106399 3.857632 0.000000 16 H 4.107384 3.856609 1.081050 1.804253 5.186684 17 S 3.700006 4.544933 4.231180 4.885751 4.051176 18 O 4.186187 4.794912 3.416581 4.328561 4.883085 19 O 3.559780 4.247182 4.374515 4.791575 3.825823 16 17 18 19 16 H 0.000000 17 S 4.855150 0.000000 18 O 3.710496 1.702189 0.000000 19 O 5.063867 1.455872 2.610731 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 -0.139619 -1.910895 0.862730 2 6 0 -0.459721 -1.404291 -0.528136 3 6 0 -1.376085 -0.189020 -0.408879 4 6 0 -0.851957 0.822208 0.542980 5 6 0 0.458298 0.401428 1.164211 6 6 0 0.349389 -0.986060 1.704308 7 1 0 -0.292881 -2.955437 1.087806 8 1 0 -0.820063 -2.180525 -1.232532 9 1 0 0.847546 1.136664 1.890731 10 1 0 0.657325 -1.171672 2.725932 11 6 0 -1.442154 1.985800 0.827166 12 1 0 -2.369529 2.308662 0.375941 13 6 0 -2.509638 -0.086664 -1.103385 14 1 0 -3.172472 0.766166 -1.039048 15 1 0 -1.035337 2.709404 1.517865 16 1 0 -2.855670 -0.840231 -1.796976 17 16 0 1.629880 0.257547 -0.297909 18 8 0 0.788904 -0.976903 -1.114206 19 8 0 1.560085 1.515803 -1.026938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572624 1.1201250 0.9691567 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912294 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095680 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851076 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850329 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.311786 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839298 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839187 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843083 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572395 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652713 Mulliken charges: 1 1 C -0.250173 2 C 0.156561 3 C -0.047123 4 C 0.087706 5 C -0.414659 6 C -0.095680 7 H 0.164195 8 H 0.148924 9 H 0.178923 10 H 0.149671 11 C -0.360114 12 H 0.162771 13 C -0.311786 14 H 0.160702 15 H 0.160813 16 H 0.156917 17 S 1.177460 18 O -0.572395 19 O -0.652713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085978 2 C 0.305485 3 C -0.047123 4 C 0.087706 5 C -0.235736 6 C 0.053991 11 C -0.036530 13 C 0.005833 17 S 1.177460 18 O -0.572395 19 O -0.652713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268406552D+02 E-N=-6.337255199220D+02 KE=-3.453672835503D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H8O2S1|LCL114|28-Nov-20 16|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.4631286569,1.9753755407,0.6011572932|C,0.679867 0033,1.242917539,-0.7065703672|C,1.4307416208,-0.0557717893,-0.4229820 404|C,0.8011846109,-0.8461933896,0.6643180246|C,-0.4267523486,-0.17192 80301,1.2276026467|C,-0.1229157542,1.2497674523,1.5669459214|H,0.75809 38338,3.0110078605,0.6765034398|H,1.1221529132,1.8589110397,-1.5149601 419|H,-0.8917452153,-0.7407608173,2.0523013408|H,-0.3788444936,1.61451 06185,2.5540909315|C,1.2396407437,-2.0276862316,1.1057600215|H,2.10517 37087,-2.5310869982,0.6991785036|C,2.5237465404,-0.4040586325,-1.10253 48823|H,3.0697989623,-1.3207520516,-0.9227939404|H,0.7579017519,-2.587 7101109,1.8934578033|H,2.9491277123,0.1931032118,-1.8969645629|S,-1.60 42737375,-0.0762623475,-0.2336961097|O,-0.6280270541,0.9095532964,-1.2 198797543|O,-1.7185714549,-1.4212111601,-0.7792341273||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.730e-009|RMSF=7.892e-006|Dipo le=0.4067557,0.7351694,1.2793258|PG=C01 [X(C8H8O2S1)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 16:27:01 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\Extras\Exo IRC product 70.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4631286569,1.9753755407,0.6011572932 C,0,0.6798670033,1.242917539,-0.7065703672 C,0,1.4307416208,-0.0557717893,-0.4229820404 C,0,0.8011846109,-0.8461933896,0.6643180246 C,0,-0.4267523486,-0.1719280301,1.2276026467 C,0,-0.1229157542,1.2497674523,1.5669459214 H,0,0.7580938338,3.0110078605,0.6765034398 H,0,1.1221529132,1.8589110397,-1.5149601419 H,0,-0.8917452153,-0.7407608173,2.0523013408 H,0,-0.3788444936,1.6145106185,2.5540909315 C,0,1.2396407437,-2.0276862316,1.1057600215 H,0,2.1051737087,-2.5310869982,0.6991785036 C,0,2.5237465404,-0.4040586325,-1.1025348823 H,0,3.0697989623,-1.3207520516,-0.9227939404 H,0,0.7579017519,-2.5877101109,1.8934578033 H,0,2.9491277123,0.1931032118,-1.8969645629 S,0,-1.6042737375,-0.0762623475,-0.2336961097 O,0,-0.6280270541,0.9095532964,-1.2198797543 O,0,-1.7185714549,-1.4212111601,-0.7792341273 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.444 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5099 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4929 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.8791 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.083 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.082 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7022 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9744 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0238 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.9837 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.7475 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 114.7141 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 106.7967 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 114.3285 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 108.3676 calculate D2E/DX2 analytically ! ! A9 A(8,2,18) 103.3239 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3607 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 122.0535 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 125.5855 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3586 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.0336 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.6045 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.1547 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 113.0138 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 104.0188 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 113.9799 calculate D2E/DX2 analytically ! ! A20 A(6,5,17) 104.8221 calculate D2E/DX2 analytically ! ! A21 A(9,5,17) 110.0632 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1033 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.2231 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 118.6725 calculate D2E/DX2 analytically ! ! A25 A(4,11,12) 123.4198 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.6087 calculate D2E/DX2 analytically ! ! A27 A(12,11,15) 112.9636 calculate D2E/DX2 analytically ! ! A28 A(3,13,14) 123.3897 calculate D2E/DX2 analytically ! ! A29 A(3,13,16) 123.5601 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 113.0464 calculate D2E/DX2 analytically ! ! A31 A(5,17,18) 96.9288 calculate D2E/DX2 analytically ! ! A32 A(5,17,19) 107.0713 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2815 calculate D2E/DX2 analytically ! ! A34 A(2,18,17) 116.5649 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.1873 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 177.3835 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 63.5596 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 128.2675 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -1.1618 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,18) -114.9857 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -178.3099 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.4918 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 50.4236 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,13) -129.7472 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -179.934 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,13) -0.1048 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) -65.3135 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,13) 114.5157 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) -59.7407 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,17) 57.2579 calculate D2E/DX2 analytically ! ! D19 D(8,2,18,17) 178.9075 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.1379 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 179.2056 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,5) -179.9599 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,11) -0.6164 calculate D2E/DX2 analytically ! ! D24 D(2,3,13,14) -179.7088 calculate D2E/DX2 analytically ! ! D25 D(2,3,13,16) -0.4675 calculate D2E/DX2 analytically ! ! D26 D(4,3,13,14) 0.0969 calculate D2E/DX2 analytically ! ! D27 D(4,3,13,16) 179.3382 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -50.0059 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) -178.7807 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,17) 61.8646 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 130.6323 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,9) 1.8575 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,17) -117.4973 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,12) -0.5217 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,15) -179.4309 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,12) 178.7575 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,15) -0.1517 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.7314 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,10) -128.9053 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 178.9784 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -0.6584 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,1) -60.6176 calculate D2E/DX2 analytically ! ! D43 D(17,5,6,10) 119.7456 calculate D2E/DX2 analytically ! ! D44 D(4,5,17,18) -61.9326 calculate D2E/DX2 analytically ! ! D45 D(4,5,17,19) 52.8888 calculate D2E/DX2 analytically ! ! D46 D(6,5,17,18) 53.7526 calculate D2E/DX2 analytically ! ! D47 D(6,5,17,19) 168.574 calculate D2E/DX2 analytically ! ! D48 D(9,5,17,18) 176.7234 calculate D2E/DX2 analytically ! ! D49 D(9,5,17,19) -68.4551 calculate D2E/DX2 analytically ! ! D50 D(5,17,18,2) 3.5541 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,2) -107.8349 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 0.463129 1.975376 0.601157 2 6 0 0.679867 1.242918 -0.706570 3 6 0 1.430742 -0.055772 -0.422982 4 6 0 0.801185 -0.846193 0.664318 5 6 0 -0.426752 -0.171928 1.227603 6 6 0 -0.122916 1.249767 1.566946 7 1 0 0.758094 3.011008 0.676503 8 1 0 1.122153 1.858911 -1.514960 9 1 0 -0.891745 -0.740761 2.052301 10 1 0 -0.378844 1.614511 2.554091 11 6 0 1.239641 -2.027686 1.105760 12 1 0 2.105174 -2.531087 0.699179 13 6 0 2.523747 -0.404059 -1.102535 14 1 0 3.069799 -1.320752 -0.922794 15 1 0 0.757902 -2.587710 1.893458 16 1 0 2.949128 0.193103 -1.896965 17 16 0 -1.604274 -0.076262 -0.233696 18 8 0 -0.628027 0.909553 -1.219880 19 8 0 -1.718571 -1.421211 -0.779234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514471 0.000000 3 C 2.471982 1.526705 0.000000 4 C 2.842450 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487610 1.509885 0.000000 6 C 1.342648 2.411096 2.842199 2.462062 1.492879 7 H 1.079452 2.246142 3.326629 3.857461 3.440734 8 H 2.219421 1.108404 2.225680 3.488533 3.747675 9 H 3.364357 3.743837 3.462684 2.191717 1.104499 10 H 2.157103 3.448313 3.863600 3.319454 2.225585 11 C 4.108783 3.780838 2.502403 1.335305 2.497108 12 H 4.797304 4.272088 2.800230 2.130838 3.500787 13 C 3.579165 2.503839 1.333325 2.506885 3.766812 14 H 4.470080 3.511542 2.129905 2.809046 4.262613 15 H 4.751703 4.630329 3.497044 2.132027 2.771781 16 H 3.949342 2.769240 2.130742 3.500566 4.614405 17 S 3.029909 2.679766 3.040981 2.680570 1.879123 18 O 2.375452 1.444024 2.409445 2.945419 2.683334 19 O 4.266392 3.585438 3.451016 2.960348 2.693863 6 7 8 9 10 6 C 0.000000 7 H 2.161257 0.000000 8 H 3.379260 2.502475 0.000000 9 H 2.188349 4.323258 4.851745 0.000000 10 H 1.083048 2.601570 4.343950 2.462146 0.000000 11 C 3.579239 5.079822 4.689095 2.663630 4.240608 12 H 4.473507 5.703504 5.014062 3.744026 5.176584 13 C 4.106835 4.236176 2.693620 4.661753 5.086312 14 H 4.795811 5.163901 3.775479 4.988127 5.709434 15 H 3.950783 5.729452 5.614484 2.481489 4.403100 16 H 4.748965 4.400449 2.501735 5.587585 5.736523 17 S 2.682366 3.992553 3.580494 2.484963 3.483123 18 O 2.852592 3.151779 2.012829 3.674269 3.847325 19 O 3.896768 5.281819 4.401160 3.027251 4.703353 11 12 13 14 15 11 C 0.000000 12 H 1.080679 0.000000 13 C 3.026824 2.818798 0.000000 14 H 2.822103 2.241920 1.082038 0.000000 15 H 1.079892 1.801291 4.106399 3.857632 0.000000 16 H 4.107384 3.856609 1.081050 1.804253 5.186684 17 S 3.700006 4.544933 4.231180 4.885751 4.051176 18 O 4.186187 4.794912 3.416581 4.328561 4.883085 19 O 3.559780 4.247182 4.374515 4.791575 3.825823 16 17 18 19 16 H 0.000000 17 S 4.855150 0.000000 18 O 3.710496 1.702189 0.000000 19 O 5.063867 1.455872 2.610731 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 -0.139619 -1.910895 0.862730 2 6 0 -0.459721 -1.404291 -0.528136 3 6 0 -1.376085 -0.189020 -0.408879 4 6 0 -0.851957 0.822208 0.542980 5 6 0 0.458298 0.401428 1.164211 6 6 0 0.349389 -0.986060 1.704308 7 1 0 -0.292881 -2.955437 1.087806 8 1 0 -0.820063 -2.180525 -1.232532 9 1 0 0.847546 1.136664 1.890731 10 1 0 0.657325 -1.171672 2.725932 11 6 0 -1.442154 1.985800 0.827166 12 1 0 -2.369529 2.308662 0.375941 13 6 0 -2.509638 -0.086664 -1.103385 14 1 0 -3.172472 0.766166 -1.039048 15 1 0 -1.035337 2.709404 1.517865 16 1 0 -2.855670 -0.840231 -1.796976 17 16 0 1.629880 0.257547 -0.297909 18 8 0 0.788904 -0.976903 -1.114206 19 8 0 1.560085 1.515803 -1.026938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572624 1.1201250 0.9691567 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268406552 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\Extras\Exo IRC product 70.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) = -0.323588811308E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912294 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095680 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851076 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850329 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.311786 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839298 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839187 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843083 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572395 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652713 Mulliken charges: 1 1 C -0.250173 2 C 0.156561 3 C -0.047123 4 C 0.087706 5 C -0.414659 6 C -0.095680 7 H 0.164195 8 H 0.148924 9 H 0.178923 10 H 0.149671 11 C -0.360114 12 H 0.162771 13 C -0.311786 14 H 0.160702 15 H 0.160813 16 H 0.156917 17 S 1.177460 18 O -0.572395 19 O -0.652713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085978 2 C 0.305485 3 C -0.047123 4 C 0.087706 5 C -0.235736 6 C 0.053991 11 C -0.036530 13 C 0.005833 17 S 1.177460 18 O -0.572395 19 O -0.652713 APT charges: 1 1 C -0.365460 2 C 0.368577 3 C -0.046814 4 C 0.177798 5 C -0.547229 6 C -0.051667 7 H 0.202666 8 H 0.104675 9 H 0.170822 10 H 0.173206 11 C -0.468797 12 H 0.175469 13 C -0.393365 14 H 0.170109 15 H 0.205941 16 H 0.202104 17 S 1.409616 18 O -0.772970 19 O -0.714674 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162794 2 C 0.473252 3 C -0.046814 4 C 0.177798 5 C -0.376408 6 C 0.121539 11 C -0.087386 13 C -0.021153 17 S 1.409616 18 O -0.772970 19 O -0.714674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268406552D+02 E-N=-6.337255199660D+02 KE=-3.453672835684D+01 Exact polarizability: 89.173 7.483 110.076 9.825 12.792 79.807 Approx polarizability: 63.263 7.822 92.942 9.998 9.843 63.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5181 -0.7586 -0.0929 0.1470 0.2618 0.7281 Low frequencies --- 55.6703 111.0945 177.5277 Diagonal vibrational polarizability: 31.2514160 11.5906540 24.4037056 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 -- 55.6703 111.0945 177.5277 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 2 6 -0.01 -0.02 0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 3 6 0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 4 6 -0.01 -0.01 0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 5 6 0.04 0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 6 6 0.03 0.04 0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 7 1 -0.04 0.04 0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 8 1 -0.04 -0.03 0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 9 1 0.07 0.04 -0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 10 1 0.06 0.06 0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 11 6 -0.11 -0.10 0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 12 1 -0.16 -0.14 0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 13 6 0.19 0.16 -0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 14 1 0.26 0.23 -0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 15 1 -0.16 -0.15 0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 16 1 0.24 0.21 -0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 17 16 -0.02 0.00 -0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 18 8 0.02 -0.09 0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 19 8 -0.12 -0.05 -0.12 -0.41 0.07 0.02 0.09 0.12 0.21 4 5 6 A A A Frequencies -- 226.3986 293.3062 302.7520 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5740 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.06 -0.10 -0.20 -0.10 0.07 0.02 0.05 0.00 2 6 0.02 0.04 -0.02 -0.06 -0.05 0.07 0.05 0.03 -0.01 3 6 -0.04 0.00 0.08 -0.10 -0.08 0.04 0.03 0.03 0.01 4 6 -0.09 0.00 0.11 -0.03 -0.10 0.04 0.00 0.05 0.00 5 6 -0.11 0.01 0.13 0.00 -0.10 0.00 0.00 0.01 0.01 6 6 0.10 -0.08 -0.02 -0.02 -0.12 -0.01 -0.13 0.06 0.07 7 1 0.46 -0.13 -0.23 -0.40 -0.06 0.11 0.01 0.05 -0.01 8 1 -0.01 0.07 -0.04 0.07 -0.02 -0.03 0.01 0.01 0.03 9 1 -0.17 -0.03 0.20 -0.05 -0.16 0.08 0.05 0.02 -0.03 10 1 0.21 -0.15 -0.07 0.03 -0.12 -0.03 -0.32 0.10 0.13 11 6 -0.01 0.08 -0.09 0.18 -0.01 0.07 0.13 0.08 0.15 12 1 0.06 0.11 -0.21 0.20 0.16 0.16 0.14 0.24 0.26 13 6 0.04 0.09 -0.04 0.00 -0.12 -0.12 0.06 -0.22 -0.09 14 1 0.05 0.10 -0.03 -0.04 -0.14 -0.26 -0.10 -0.35 -0.25 15 1 -0.02 0.13 -0.13 0.38 -0.08 0.04 0.28 -0.04 0.20 16 1 0.10 0.15 -0.14 0.14 -0.16 -0.15 0.27 -0.37 -0.03 17 16 -0.04 0.02 0.19 -0.02 0.19 -0.03 -0.01 -0.05 0.01 18 8 -0.07 0.15 -0.07 -0.04 0.08 0.17 -0.06 0.09 -0.15 19 8 -0.01 -0.27 -0.31 0.24 0.09 -0.22 -0.07 -0.05 0.01 7 8 9 A A A Frequencies -- 345.4410 363.7085 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0480 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 2 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 3 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 4 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 5 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 6 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 7 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 8 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 9 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 10 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 11 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 12 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 13 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 14 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 15 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 16 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 17 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 18 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 19 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4352 470.6336 512.2417 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1991 7.9504 10.0214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 -0.11 0.17 0.02 0.09 0.08 0.03 2 6 -0.01 -0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 3 6 0.15 0.08 -0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 4 6 0.15 0.05 -0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 5 6 0.02 0.00 0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 6 6 0.09 -0.03 0.02 0.12 0.05 0.02 0.00 -0.05 0.21 7 1 -0.11 0.04 0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 8 1 -0.05 -0.09 0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 9 1 -0.04 -0.02 0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 10 1 0.24 -0.09 -0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 11 6 0.01 -0.07 0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 12 1 0.18 0.05 -0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 13 6 0.01 -0.03 0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 14 1 0.12 0.06 -0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 15 1 -0.28 -0.29 0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 16 1 -0.23 -0.23 0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 17 16 -0.13 0.03 0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 18 8 -0.07 0.00 -0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 19 8 0.05 -0.01 -0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 13 14 15 A A A Frequencies -- 562.0278 614.5655 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0200 6.2737 5.1197 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.11 0.00 -0.03 0.07 0.02 -0.06 0.02 2 6 -0.10 0.04 -0.06 0.06 0.06 0.05 -0.02 -0.03 0.03 3 6 -0.05 0.03 0.02 0.01 0.07 -0.07 0.05 0.03 -0.04 4 6 0.15 -0.05 0.00 0.00 0.05 -0.06 0.03 0.03 -0.05 5 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 0.02 0.00 -0.04 6 6 -0.06 0.06 0.00 0.04 -0.09 0.10 -0.02 0.00 -0.02 7 1 0.32 0.02 -0.19 -0.08 -0.04 -0.01 0.11 -0.07 0.03 8 1 -0.13 0.06 -0.07 0.01 0.02 0.12 -0.05 -0.04 0.05 9 1 0.14 0.04 0.08 -0.06 -0.10 0.00 0.00 -0.02 -0.02 10 1 -0.24 -0.02 0.04 0.12 -0.05 0.08 -0.02 0.05 -0.01 11 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.00 12 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 0.02 0.02 -0.04 13 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 0.01 0.00 0.01 14 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 -0.34 -0.32 0.54 15 1 0.16 0.16 -0.39 0.28 0.29 -0.45 -0.07 -0.05 0.10 16 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 0.34 0.29 -0.47 17 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 0.01 0.01 18 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 -0.06 0.01 0.03 19 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.4327 698.0358 751.3024 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5105 1.0141 1.5960 IR Inten -- 59.8103 47.3913 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 2 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 3 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 4 6 0.00 -0.02 0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 5 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 6 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 7 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 8 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 9 1 0.04 -0.06 0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 10 1 -0.25 0.07 0.13 0.35 -0.26 -0.16 0.25 -0.22 -0.05 11 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 12 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 13 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 14 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 15 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 16 1 0.05 -0.09 0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 17 16 0.12 0.15 0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 18 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 19 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.3055 837.5968 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 2 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 3 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 4 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 5 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 6 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 7 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 8 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 9 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 10 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 11 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 12 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 13 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 14 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 15 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 16 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 17 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0451 948.8257 966.8583 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2911 9.8300 3.1970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 2 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 3 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 4 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 5 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 6 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 7 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 8 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 9 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 10 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.23 11 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 12 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 13 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 14 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 15 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 16 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1029.6130 1035.9542 1042.0023 Red. masses -- 1.3837 3.1412 1.4158 Frc consts -- 0.8642 1.9862 0.9057 IR Inten -- 15.1400 66.3612 132.8102 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 2 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 3 6 -0.01 -0.01 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 4 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 5 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 7 1 -0.01 0.01 0.04 0.08 -0.11 -0.44 0.01 -0.01 -0.12 8 1 -0.03 0.01 0.00 0.45 -0.13 0.01 0.10 -0.11 0.11 9 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 10 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 11 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 12 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 13 6 0.03 0.02 -0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 14 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 15 1 0.34 0.28 -0.50 -0.09 0.10 -0.02 0.08 0.11 -0.15 16 1 -0.10 -0.07 0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 17 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 19 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8689 1074.0075 1091.9268 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3826 IR Inten -- 9.5105 138.7846 118.8273 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 2 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 3 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 4 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 5 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 6 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 7 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 8 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 9 1 -0.05 -0.35 0.27 -0.24 -0.34 0.42 0.45 0.43 -0.64 10 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 11 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 12 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 13 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 14 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 15 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 16 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 18 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 19 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.4908 1145.9324 1195.4811 Red. masses -- 1.7408 1.1683 1.4604 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3556 3.5693 6.1187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 2 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 3 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 4 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 5 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 6 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 7 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 8 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 9 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 10 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 11 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 12 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 13 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 14 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 15 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 16 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 17 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 19 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1198.6420 1225.2979 1258.0410 Red. masses -- 1.5002 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4601 13.9252 41.9387 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 2 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 3 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 4 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 5 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 6 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 7 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 8 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 9 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 10 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 11 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 12 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 13 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 14 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 15 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 16 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 19 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3353 1312.7009 1330.4695 Red. masses -- 2.2552 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4337 0.2459 18.1644 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 2 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 3 6 0.00 0.00 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 4 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 5 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 6 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 7 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 0.01 0.00 0.00 8 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 -0.06 0.04 -0.02 9 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 10 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 -0.01 -0.03 0.00 11 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.05 -0.01 12 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 13 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 14 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 0.28 0.23 0.33 15 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 16 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8159 1736.9562 1790.8908 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 6.4267 6.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.21 0.37 0.40 0.00 0.01 0.00 2 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 3 6 -0.01 -0.09 -0.07 0.00 0.01 0.00 0.25 -0.07 0.12 4 6 0.07 0.06 0.08 0.00 -0.01 -0.01 -0.29 0.54 0.12 5 6 -0.01 -0.02 -0.01 0.02 0.03 0.03 0.04 -0.03 0.01 6 6 0.00 0.01 -0.01 -0.21 -0.44 -0.33 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 0.03 0.30 -0.12 0.00 0.01 0.00 8 1 -0.13 0.10 -0.03 -0.02 0.16 -0.15 0.02 -0.04 -0.01 9 1 -0.14 0.11 -0.06 -0.03 0.16 -0.17 -0.09 0.07 -0.03 10 1 -0.02 -0.04 -0.01 -0.06 0.11 -0.29 0.00 0.01 0.01 11 6 -0.05 0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 12 1 -0.05 -0.32 -0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 13 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 14 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 15 1 0.44 -0.30 0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 16 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4505 2705.5048 2720.2203 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5809 39.9291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 3 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 8 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 9 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 10 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 11 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 12 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 13 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 15 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 16 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8730 75.9151 100.4167 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 -0.01 -0.03 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 8 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 9 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 10 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 11 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 12 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 13 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 14 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 15 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 16 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0167 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4943 169.4840 124.1995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.13 0.85 -0.17 -0.01 -0.06 0.01 0.01 0.07 -0.01 8 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 0.01 0.01 0.01 9 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 10 1 -0.13 0.07 -0.42 0.01 0.00 0.03 -0.02 0.01 -0.05 11 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 0.05 0.01 12 1 -0.03 0.01 -0.02 0.25 -0.09 0.12 0.52 -0.18 0.25 13 6 0.01 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 -0.02 14 1 -0.05 0.06 0.00 -0.37 0.48 0.04 0.19 -0.24 -0.02 15 1 0.01 0.02 0.02 -0.12 -0.22 -0.21 -0.24 -0.44 -0.42 16 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 0.10 0.22 0.20 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.692231611.196201862.17683 X 0.99514 -0.07499 0.06379 Y 0.07168 0.99603 0.05282 Z -0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12013 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.51 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143948D-45 -45.841794 -105.554632 Total V=0 0.104882D+17 16.020703 36.889032 Vib (Bot) 0.235172D-59 -59.628615 -137.299960 Vib (Bot) 1 0.371119D+01 0.569513 1.311353 Vib (Bot) 2 0.184315D+01 0.265561 0.611476 Vib (Bot) 3 0.113234D+01 0.053975 0.124283 Vib (Bot) 4 0.871324D+00 -0.059820 -0.137741 Vib (Bot) 5 0.650812D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624234 Vib (Bot) 8 0.502701D+00 -0.298691 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026644 Vib (Bot) 12 0.317348D+00 -0.498464 -1.147755 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239322D+00 -0.621018 -1.429947 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233882 5.143704 Vib (V=0) 1 0.424472D+01 0.627849 1.445676 Vib (V=0) 2 0.240977D+01 0.381975 0.879529 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408522 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001584 -0.000006482 -0.000008163 2 6 0.000015829 0.000003867 0.000017017 3 6 0.000002572 -0.000003482 0.000001003 4 6 0.000008691 -0.000005663 -0.000013650 5 6 0.000001994 0.000008613 0.000015954 6 6 -0.000003653 -0.000006931 0.000001616 7 1 -0.000000975 0.000003466 0.000001092 8 1 0.000000808 0.000001430 -0.000002760 9 1 0.000002404 0.000000538 0.000000816 10 1 0.000000862 0.000000527 -0.000000495 11 6 -0.000003897 0.000002349 -0.000001036 12 1 0.000000733 0.000000684 0.000000271 13 6 0.000002575 0.000000403 0.000005140 14 1 -0.000003304 -0.000001203 -0.000002045 15 1 0.000001515 0.000001313 0.000001411 16 1 -0.000000912 0.000000008 -0.000000058 17 16 -0.000001351 0.000028056 -0.000014515 18 8 -0.000019499 -0.000001676 0.000000406 19 8 -0.000002808 -0.000025817 -0.000002005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028056 RMS 0.000007892 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024822 RMS 0.000003985 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014958 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 2.86194 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R4 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R5 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R6 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R8 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R9 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R10 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R11 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R12 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R13 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R20 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 A1 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A2 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A3 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A4 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A5 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A6 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A7 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A8 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A9 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A10 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A11 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A12 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A13 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A14 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A15 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A16 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A17 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A18 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A19 1.98932 0.00000 0.00000 0.00002 0.00002 1.98935 A20 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A21 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A22 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A23 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A24 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A31 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A32 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A33 1.94223 0.00001 0.00000 0.00020 0.00020 1.94242 A34 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 D1 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D2 3.09593 0.00000 0.00000 -0.00003 -0.00003 3.09590 D3 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D4 2.23869 0.00000 0.00000 0.00013 0.00013 2.23882 D5 -0.02028 0.00000 0.00000 0.00002 0.00002 -0.02025 D6 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D7 0.03631 0.00000 0.00000 -0.00001 -0.00001 0.03630 D8 -3.11210 0.00000 0.00000 0.00001 0.00001 -3.11209 D9 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D10 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D11 0.88006 0.00000 0.00000 -0.00016 -0.00016 0.87990 D12 -2.26452 0.00000 0.00000 -0.00021 -0.00021 -2.26472 D13 -3.14044 0.00000 0.00000 -0.00005 -0.00005 -3.14049 D14 -0.00183 0.00000 0.00000 -0.00010 -0.00010 -0.00193 D15 -1.13993 0.00000 0.00000 -0.00010 -0.00010 -1.14004 D16 1.99868 0.00000 0.00000 -0.00015 -0.00015 1.99852 D17 -1.04267 0.00000 0.00000 -0.00012 -0.00012 -1.04280 D18 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D19 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 D20 -0.00241 0.00000 0.00000 0.00014 0.00014 -0.00227 D21 3.12773 0.00000 0.00000 0.00025 0.00025 3.12797 D22 -3.14089 0.00000 0.00000 0.00019 0.00019 -3.14070 D23 -0.01076 0.00000 0.00000 0.00030 0.00030 -0.01046 D24 -3.13651 0.00000 0.00000 0.00016 0.00016 -3.13635 D25 -0.00816 0.00000 0.00000 0.00008 0.00008 -0.00808 D26 0.00169 0.00000 0.00000 0.00011 0.00011 0.00180 D27 3.13004 0.00000 0.00000 0.00002 0.00002 3.13007 D28 -0.87277 0.00000 0.00000 -0.00005 -0.00005 -0.87282 D29 -3.12031 0.00000 0.00000 -0.00009 -0.00009 -3.12040 D30 1.07974 0.00000 0.00000 -0.00006 -0.00006 1.07968 D31 2.27996 0.00000 0.00000 -0.00015 -0.00015 2.27981 D32 0.03242 0.00000 0.00000 -0.00019 -0.00019 0.03223 D33 -2.05071 0.00000 0.00000 -0.00016 -0.00016 -2.05088 D34 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D35 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D36 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D37 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D38 0.88543 0.00000 0.00000 -0.00004 -0.00004 0.88539 D39 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D40 3.12376 0.00000 0.00000 -0.00001 -0.00001 3.12375 D41 -0.01149 0.00000 0.00000 -0.00003 -0.00003 -0.01152 D42 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D43 2.08996 0.00000 0.00000 0.00001 0.00001 2.08997 D44 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D45 0.92308 0.00000 0.00000 0.00008 0.00008 0.92316 D46 0.93816 0.00000 0.00000 -0.00009 -0.00009 0.93807 D47 2.94217 0.00000 0.00000 0.00008 0.00008 2.94225 D48 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 D49 -1.19477 0.00000 0.00000 0.00012 0.00012 -1.19465 D50 0.06203 0.00000 0.00000 0.00015 0.00015 0.06218 D51 -1.88207 0.00001 0.00000 0.00024 0.00024 -1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-7.603063D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,18) 1.444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,13) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,10) 1.083 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0799 -DE/DX = 0.0 ! ! R17 R(13,14) 1.082 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0811 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7022 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9744 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.9837 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7475 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.7141 -DE/DX = 0.0 ! ! A6 A(1,2,18) 106.7967 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.3285 -DE/DX = 0.0 ! ! A8 A(3,2,18) 108.3676 -DE/DX = 0.0 ! ! A9 A(8,2,18) 103.3239 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(2,3,13) 122.0535 -DE/DX = 0.0 ! ! A12 A(4,3,13) 125.5855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3586 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0336 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6045 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1547 -DE/DX = 0.0 ! ! A17 A(4,5,9) 113.0138 -DE/DX = 0.0 ! ! A18 A(4,5,17) 104.0188 -DE/DX = 0.0 ! ! A19 A(6,5,9) 113.9799 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.8221 -DE/DX = 0.0 ! ! A21 A(9,5,17) 110.0632 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1033 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,10) 118.6725 -DE/DX = 0.0 ! ! A25 A(4,11,12) 123.4198 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.6087 -DE/DX = 0.0 ! ! A27 A(12,11,15) 112.9636 -DE/DX = 0.0 ! ! A28 A(3,13,14) 123.3897 -DE/DX = 0.0 ! ! A29 A(3,13,16) 123.5601 -DE/DX = 0.0 ! ! A30 A(14,13,16) 113.0464 -DE/DX = 0.0 ! ! A31 A(5,17,18) 96.9288 -DE/DX = 0.0 ! ! A32 A(5,17,19) 107.0713 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2815 -DE/DX = 0.0 ! ! A34 A(2,18,17) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1873 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 177.3835 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 63.5596 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 128.2675 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -1.1618 -DE/DX = 0.0 ! ! D6 D(7,1,2,18) -114.9857 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -178.3099 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.4918 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.4236 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) -129.7472 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -179.934 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) -0.1048 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -65.3135 -DE/DX = 0.0 ! ! D16 D(18,2,3,13) 114.5157 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -59.7407 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) 57.2579 -DE/DX = 0.0 ! ! D19 D(8,2,18,17) 178.9075 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.1379 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.2056 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) -179.9599 -DE/DX = 0.0 ! ! D23 D(13,3,4,11) -0.6164 -DE/DX = 0.0 ! ! D24 D(2,3,13,14) -179.7088 -DE/DX = 0.0 ! ! D25 D(2,3,13,16) -0.4675 -DE/DX = 0.0 ! ! D26 D(4,3,13,14) 0.0969 -DE/DX = 0.0 ! ! D27 D(4,3,13,16) 179.3382 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -50.0059 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -178.7807 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 61.8646 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 130.6323 -DE/DX = 0.0 ! ! D32 D(11,4,5,9) 1.8575 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) -117.4973 -DE/DX = 0.0 ! ! D34 D(3,4,11,12) -0.5217 -DE/DX = 0.0 ! ! D35 D(3,4,11,15) -179.4309 -DE/DX = 0.0 ! ! D36 D(5,4,11,12) 178.7575 -DE/DX = 0.0 ! ! D37 D(5,4,11,15) -0.1517 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.7314 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) -128.9053 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 178.9784 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -0.6584 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) -60.6176 -DE/DX = 0.0 ! ! D43 D(17,5,6,10) 119.7456 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) -61.9326 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) 52.8888 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) 53.7526 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) 168.574 -DE/DX = 0.0 ! ! D48 D(9,5,17,18) 176.7234 -DE/DX = 0.0 ! ! D49 D(9,5,17,19) -68.4551 -DE/DX = 0.0 ! ! D50 D(5,17,18,2) 3.5541 -DE/DX = 0.0 ! ! D51 D(19,17,18,2) -107.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C8H8O2S1|LCL114|28-Nov-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.4631286569,1.9753755407,0.6011572932|C,0.6 798670033,1.242917539,-0.7065703672|C,1.4307416208,-0.0557717893,-0.42 29820404|C,0.8011846109,-0.8461933896,0.6643180246|C,-0.4267523486,-0. 1719280301,1.2276026467|C,-0.1229157542,1.2497674523,1.5669459214|H,0. 7580938338,3.0110078605,0.6765034398|H,1.1221529132,1.8589110397,-1.51 49601419|H,-0.8917452153,-0.7407608173,2.0523013408|H,-0.3788444936,1. 6145106185,2.5540909315|C,1.2396407437,-2.0276862316,1.1057600215|H,2. 1051737087,-2.5310869982,0.6991785036|C,2.5237465404,-0.4040586325,-1. 1025348823|H,3.0697989623,-1.3207520516,-0.9227939404|H,0.7579017519,- 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95,0.00000365,0.00000693,-0.00000162,0.00000097,-0.00000347,-0.0000010 9,-0.00000081,-0.00000143,0.00000276,-0.00000240,-0.00000054,-0.000000 82,-0.00000086,-0.00000053,0.00000049,0.00000390,-0.00000235,0.0000010 4,-0.00000073,-0.00000068,-0.00000027,-0.00000257,-0.00000040,-0.00000 514,0.00000330,0.00000120,0.00000204,-0.00000151,-0.00000131,-0.000001 41,0.00000091,0.,0.00000006,0.00000135,-0.00002806,0.00001451,0.000019 50,0.00000168,-0.00000041,0.00000281,0.00002582,0.00000201|||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 16:27:08 2016.