Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8740. 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 02-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3 \Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67173 -0.36115 1.60024 C -0.32297 0.88504 1.02363 C 0.56196 -1.49082 -0.05509 C -0.25706 -1.48699 1.09971 H -1.40577 -0.37315 2.40859 H -0.65075 -2.4274 1.47228 H 0.76687 -2.39012 -0.63879 H -0.74058 1.82561 1.38798 S -1.2801 0.30878 -0.68096 O -2.6413 0.42317 -0.259 O -0.53473 -0.90193 -1.06031 C 1.4422 -0.31318 -0.28766 C 0.93396 0.97704 0.25184 C 2.61297 -0.45062 -0.92457 C 1.55852 2.14987 0.06819 H 3.29979 0.36692 -1.09441 H 2.96952 -1.39151 -1.31929 H 2.47963 2.25735 -0.48398 H 1.19709 3.08473 0.46852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4167 estimate D2E/DX2 ! ! R2 R(1,4) 1.3 estimate D2E/DX2 ! ! R3 R(1,5) 1.092 estimate D2E/DX2 ! ! R4 R(2,8) 1.0917 estimate D2E/DX2 ! ! R5 R(2,9) 2.0381 estimate D2E/DX2 ! ! R6 R(2,13) 1.4778 estimate D2E/DX2 ! ! R7 R(3,4) 1.4158 estimate D2E/DX2 ! ! R8 R(3,7) 1.0915 estimate D2E/DX2 ! ! R9 R(3,11) 1.6 estimate D2E/DX2 ! ! R10 R(3,12) 1.4885 estimate D2E/DX2 ! ! R11 R(4,6) 1.0854 estimate D2E/DX2 ! ! R12 R(9,10) 1.4297 estimate D2E/DX2 ! ! R13 R(9,11) 1.4715 estimate D2E/DX2 ! ! R14 R(12,13) 1.488 estimate D2E/DX2 ! ! R15 R(12,14) 1.3399 estimate D2E/DX2 ! ! R16 R(13,15) 1.3414 estimate D2E/DX2 ! ! R17 R(14,16) 1.0812 estimate D2E/DX2 ! ! R18 R(14,17) 1.0808 estimate D2E/DX2 ! ! R19 R(15,18) 1.0793 estimate D2E/DX2 ! ! R20 R(15,19) 1.0793 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.773 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.4532 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.3361 estimate D2E/DX2 ! ! A4 A(1,2,8) 121.8606 estimate D2E/DX2 ! ! A5 A(1,2,9) 88.6294 estimate D2E/DX2 ! ! A6 A(1,2,13) 118.4697 estimate D2E/DX2 ! ! A7 A(8,2,9) 110.0651 estimate D2E/DX2 ! ! A8 A(8,2,13) 116.4877 estimate D2E/DX2 ! ! A9 A(9,2,13) 88.8675 estimate D2E/DX2 ! ! A10 A(4,3,7) 123.1624 estimate D2E/DX2 ! ! A11 A(4,3,11) 96.6 estimate D2E/DX2 ! ! A12 A(4,3,12) 117.8659 estimate D2E/DX2 ! ! A13 A(7,3,11) 95.5052 estimate D2E/DX2 ! ! A14 A(7,3,12) 117.2096 estimate D2E/DX2 ! ! A15 A(11,3,12) 90.9158 estimate D2E/DX2 ! ! A16 A(1,4,3) 120.0614 estimate D2E/DX2 ! ! A17 A(1,4,6) 120.1633 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1737 estimate D2E/DX2 ! ! A19 A(2,9,10) 100.2333 estimate D2E/DX2 ! ! A20 A(2,9,11) 102.1439 estimate D2E/DX2 ! ! A21 A(10,9,11) 128.6228 estimate D2E/DX2 ! ! A22 A(3,11,9) 119.2129 estimate D2E/DX2 ! ! A23 A(3,12,13) 115.3001 estimate D2E/DX2 ! ! A24 A(3,12,14) 120.6526 estimate D2E/DX2 ! ! A25 A(13,12,14) 124.0393 estimate D2E/DX2 ! ! A26 A(2,13,12) 115.2067 estimate D2E/DX2 ! ! A27 A(2,13,15) 121.4626 estimate D2E/DX2 ! ! A28 A(12,13,15) 123.33 estimate D2E/DX2 ! ! A29 A(12,14,16) 123.5169 estimate D2E/DX2 ! ! A30 A(12,14,17) 123.4456 estimate D2E/DX2 ! ! A31 A(16,14,17) 113.0374 estimate D2E/DX2 ! ! A32 A(13,15,18) 123.6747 estimate D2E/DX2 ! ! A33 A(13,15,19) 123.4099 estimate D2E/DX2 ! ! A34 A(18,15,19) 112.9115 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 174.4846 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 61.5803 estimate D2E/DX2 ! ! D3 D(4,1,2,13) -26.3873 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 2.1305 estimate D2E/DX2 ! ! D5 D(5,1,2,9) -110.7738 estimate D2E/DX2 ! ! D6 D(5,1,2,13) 161.2586 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.2356 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -171.2708 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 172.0529 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 1.0176 estimate D2E/DX2 ! ! D11 D(1,2,9,10) 73.4717 estimate D2E/DX2 ! ! D12 D(1,2,9,11) -59.9723 estimate D2E/DX2 ! ! D13 D(8,2,9,10) -50.1278 estimate D2E/DX2 ! ! D14 D(8,2,9,11) 176.4282 estimate D2E/DX2 ! ! D15 D(13,2,9,10) -168.0127 estimate D2E/DX2 ! ! D16 D(13,2,9,11) 58.5432 estimate D2E/DX2 ! ! D17 D(1,2,13,12) 22.6366 estimate D2E/DX2 ! ! D18 D(1,2,13,15) -157.0802 estimate D2E/DX2 ! ! D19 D(8,2,13,12) -177.124 estimate D2E/DX2 ! ! D20 D(8,2,13,15) 3.1592 estimate D2E/DX2 ! ! D21 D(9,2,13,12) -65.1894 estimate D2E/DX2 ! ! D22 D(9,2,13,15) 115.0938 estimate D2E/DX2 ! ! D23 D(7,3,4,1) -166.7634 estimate D2E/DX2 ! ! D24 D(7,3,4,6) 4.3603 estimate D2E/DX2 ! ! D25 D(11,3,4,1) -65.7539 estimate D2E/DX2 ! ! D26 D(11,3,4,6) 105.3698 estimate D2E/DX2 ! ! D27 D(12,3,4,1) 28.7987 estimate D2E/DX2 ! ! D28 D(12,3,4,6) -160.0775 estimate D2E/DX2 ! ! D29 D(4,3,11,9) 49.626 estimate D2E/DX2 ! ! D30 D(7,3,11,9) 173.9844 estimate D2E/DX2 ! ! D31 D(12,3,11,9) -68.5662 estimate D2E/DX2 ! ! D32 D(4,3,12,13) -29.5277 estimate D2E/DX2 ! ! D33 D(4,3,12,14) 149.4884 estimate D2E/DX2 ! ! D34 D(7,3,12,13) 165.0996 estimate D2E/DX2 ! ! D35 D(7,3,12,14) -15.8843 estimate D2E/DX2 ! ! D36 D(11,3,12,13) 68.4322 estimate D2E/DX2 ! ! D37 D(11,3,12,14) -112.5517 estimate D2E/DX2 ! ! D38 D(2,9,11,3) 7.5093 estimate D2E/DX2 ! ! D39 D(10,9,11,3) -106.3516 estimate D2E/DX2 ! ! D40 D(3,12,13,2) 4.188 estimate D2E/DX2 ! ! D41 D(3,12,13,15) -176.1011 estimate D2E/DX2 ! ! D42 D(14,12,13,2) -174.7905 estimate D2E/DX2 ! ! D43 D(14,12,13,15) 4.9203 estimate D2E/DX2 ! ! D44 D(3,12,14,16) -178.2713 estimate D2E/DX2 ! ! D45 D(3,12,14,17) 1.5495 estimate D2E/DX2 ! ! D46 D(13,12,14,16) 0.6552 estimate D2E/DX2 ! ! D47 D(13,12,14,17) -179.5239 estimate D2E/DX2 ! ! D48 D(2,13,15,18) 179.6621 estimate D2E/DX2 ! ! D49 D(2,13,15,19) 0.424 estimate D2E/DX2 ! ! D50 D(12,13,15,18) -0.0312 estimate D2E/DX2 ! ! D51 D(12,13,15,19) -179.2693 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 -0.671734 -0.361149 1.600236 2 6 0 -0.322970 0.885038 1.023634 3 6 0 0.561964 -1.490815 -0.055085 4 6 0 -0.257057 -1.486988 1.099706 5 1 0 -1.405766 -0.373147 2.408594 6 1 0 -0.650747 -2.427402 1.472279 7 1 0 0.766870 -2.390122 -0.638794 8 1 0 -0.740579 1.825614 1.387982 9 16 0 -1.280103 0.308781 -0.680957 10 8 0 -2.641298 0.423165 -0.258996 11 8 0 -0.534729 -0.901931 -1.060311 12 6 0 1.442202 -0.313180 -0.287663 13 6 0 0.933956 0.977041 0.251840 14 6 0 2.612972 -0.450623 -0.924572 15 6 0 1.558519 2.149871 0.068187 16 1 0 3.299785 0.366921 -1.094413 17 1 0 2.969521 -1.391512 -1.319285 18 1 0 2.479630 2.257349 -0.483981 19 1 0 1.197088 3.084726 0.468525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416718 0.000000 3 C 2.353348 2.755253 0.000000 4 C 1.300000 2.374160 1.415752 0.000000 5 H 1.091966 2.161849 3.345275 2.067211 0.000000 6 H 2.070317 3.358716 2.163494 1.085440 2.380484 7 H 3.346576 3.831200 1.091538 2.210535 4.251484 8 H 2.198118 1.091710 3.844185 3.360093 2.513697 9 S 2.454131 2.038088 2.650184 2.728034 3.166408 10 O 2.819765 2.689445 3.737084 3.343555 3.045766 11 O 2.718405 2.753347 1.600000 2.255009 3.615469 12 C 2.834642 2.504208 1.488535 2.487991 3.922286 13 C 2.487402 1.477834 2.514537 2.865105 3.456718 14 C 4.143906 3.768190 2.458585 3.661806 5.221711 15 C 3.691399 2.460220 3.776627 4.193696 4.542039 16 H 4.854296 4.228347 3.468004 4.571900 5.912781 17 H 4.779539 4.638151 2.721102 4.033788 5.837576 18 H 4.596911 3.465647 4.232036 4.900773 5.512060 19 H 4.080113 2.730815 4.648992 4.838749 4.742953 6 7 8 9 10 6 H 0.000000 7 H 2.543159 0.000000 8 H 4.254799 4.914535 0.000000 9 S 3.538249 3.387619 2.621521 0.000000 10 O 3.883985 4.435589 2.879606 1.429681 0.000000 11 O 2.958806 2.021522 3.670968 1.471501 2.614501 12 C 3.456554 2.212025 3.485220 2.820012 4.149459 13 C 3.948542 3.486966 2.194302 2.493740 3.653790 14 C 4.506042 2.692846 4.666419 3.973925 5.367854 15 C 5.272927 4.662410 2.670740 3.465343 4.552695 16 H 5.477486 3.771543 4.961311 4.598881 5.999797 17 H 4.687456 2.512362 5.607498 4.621447 5.991541 18 H 5.964319 4.955452 3.749718 4.239259 5.444149 19 H 5.899624 5.602250 2.487030 3.894054 4.727198 11 12 13 14 15 11 O 0.000000 12 C 2.202696 0.000000 13 C 2.722005 1.487968 0.000000 14 C 3.182787 1.339868 2.498252 0.000000 15 C 3.868939 2.491341 1.341394 2.976577 0.000000 16 H 4.039140 2.136351 2.789586 1.081174 2.750010 17 H 3.547750 2.135356 3.495998 1.080832 4.056772 18 H 4.404494 2.778924 2.137693 2.746819 1.079299 19 H 4.607598 3.489651 2.135071 4.055137 1.079285 16 17 18 19 16 H 0.000000 17 H 1.803255 0.000000 18 H 2.149186 3.775171 0.000000 19 H 3.774993 5.135610 1.799093 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 -0.848819 -0.191147 1.565604 2 6 0 -0.346648 0.974571 0.936306 3 6 0 0.482343 -1.538414 0.168777 4 6 0 -0.461834 -1.380729 1.211859 5 1 0 -1.670027 -0.085348 2.277512 6 1 0 -0.962868 -2.257863 1.609077 7 1 0 0.687491 -2.497153 -0.311005 8 1 0 -0.734260 1.968040 1.169987 9 16 0 -1.140202 0.309492 -0.819184 10 8 0 -2.529073 0.545563 -0.575676 11 8 0 -0.445702 -0.974263 -1.006156 12 6 0 1.466444 -0.443297 -0.050308 13 6 0 0.994170 0.918994 0.317346 14 6 0 2.689756 -0.709579 -0.527641 15 6 0 1.718989 2.029617 0.116122 16 1 0 3.448935 0.045217 -0.678864 17 1 0 3.020351 -1.702261 -0.798725 18 1 0 2.702932 2.029903 -0.327435 19 1 0 1.382472 3.017106 0.392669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6775131 1.0671178 0.9298415 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 356.4233602534 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) = 0.232962288379E-01 A.U. after 20 cycles NFock= 19 Conv=0.33D-08 -V/T= 1.0007 ********************************************************************** 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 -- -1.21837 -1.12833 -1.07788 -1.03548 -1.00680 Alpha occ. eigenvalues -- -0.91197 -0.87998 -0.79819 -0.76628 -0.72066 Alpha occ. eigenvalues -- -0.65343 -0.63464 -0.61793 -0.60170 -0.56395 Alpha occ. eigenvalues -- -0.55362 -0.53478 -0.52414 -0.51553 -0.49894 Alpha occ. eigenvalues -- -0.47589 -0.46478 -0.45610 -0.44146 -0.42715 Alpha occ. eigenvalues -- -0.41097 -0.37849 -0.35670 -0.30868 Alpha virt. eigenvalues -- -0.02004 -0.00138 0.01160 0.02560 0.05478 Alpha virt. eigenvalues -- 0.07561 0.10412 0.12148 0.12938 0.14050 Alpha virt. eigenvalues -- 0.15000 0.15949 0.18407 0.19052 0.19862 Alpha virt. eigenvalues -- 0.20354 0.20659 0.21158 0.21415 0.21582 Alpha virt. eigenvalues -- 0.21966 0.22632 0.23137 0.26772 0.27503 Alpha virt. eigenvalues -- 0.28374 0.29325 0.31923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.035966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.381171 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.836513 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.371752 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.841962 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.819559 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847020 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.814859 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.810203 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.660851 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.559147 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.025396 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.918007 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.328217 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.393499 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838463 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841800 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838357 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.837259 Mulliken charges: 1 1 C -0.035966 2 C -0.381171 3 C 0.163487 4 C -0.371752 5 H 0.158038 6 H 0.180441 7 H 0.152980 8 H 0.185141 9 S 1.189797 10 O -0.660851 11 O -0.559147 12 C -0.025396 13 C 0.081993 14 C -0.328217 15 C -0.393499 16 H 0.161537 17 H 0.158200 18 H 0.161643 19 H 0.162741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.122072 2 C -0.196030 3 C 0.316466 4 C -0.191311 9 S 1.189797 10 O -0.660851 11 O -0.559147 12 C -0.025396 13 C 0.081993 14 C -0.008480 15 C -0.069114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8200 Y= -0.6037 Z= 0.1229 Tot= 2.8865 N-N= 3.564233602534D+02 E-N=-6.400356311802D+02 KE=-3.483885541442D+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 -0.029451248 0.058426496 0.067158758 2 6 -0.000929755 0.011101890 -0.030264783 3 6 -0.009603511 0.005458107 -0.049568246 4 6 0.019569768 -0.091802249 0.010157377 5 1 -0.002825545 0.004495690 0.006349860 6 1 0.002204596 -0.008191803 0.001822418 7 1 0.008525030 -0.009546407 0.007631548 8 1 0.000616659 -0.001379594 0.005140825 9 16 -0.047859412 0.068844201 -0.015942772 10 8 -0.017480161 -0.001489883 0.001806877 11 8 0.021809610 -0.051063290 -0.023788260 12 6 0.035442209 0.005953085 0.009851839 13 6 0.020362029 0.008741990 0.010576296 14 6 -0.000566633 0.000914980 0.000720887 15 6 0.000550820 -0.000989355 -0.000594266 16 1 -0.000443801 0.000281918 -0.001219742 17 1 0.000331715 -0.000010574 0.000539029 18 1 -0.000376045 0.000249166 -0.000824428 19 1 0.000123673 0.000005632 0.000446783 ------------------------------------------------------------------- Cartesian Forces: Max 0.091802249 RMS 0.024765984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087504970 RMS 0.014815572 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01105 0.01399 0.01631 0.02024 0.02275 Eigenvalues --- 0.02637 0.02737 0.02864 0.02864 0.02884 Eigenvalues --- 0.02884 0.03799 0.03993 0.04981 0.05495 Eigenvalues --- 0.08088 0.11035 0.11884 0.12859 0.14779 Eigenvalues --- 0.15600 0.15738 0.15902 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17706 0.18996 0.22018 Eigenvalues --- 0.23676 0.24994 0.25000 0.30210 0.31764 Eigenvalues --- 0.34169 0.34586 0.34616 0.34635 0.35345 Eigenvalues --- 0.35853 0.35894 0.36079 0.36081 0.39118 Eigenvalues --- 0.40414 0.56894 0.57235 0.60379 0.78570 Eigenvalues --- 1.05616 RFO step: Lambda=-5.73167612D-02 EMin= 1.10488191D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.06050523 RMS(Int)= 0.00213812 Iteration 2 RMS(Cart)= 0.00233658 RMS(Int)= 0.00104811 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00104810 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67721 0.03039 0.00000 0.06228 0.06269 2.73989 R2 2.45664 0.08750 0.00000 0.11641 0.11690 2.57354 R3 2.06352 0.00655 0.00000 0.01433 0.01433 2.07785 R4 2.06303 0.00029 0.00000 0.00064 0.00064 2.06367 R5 3.85143 0.03290 0.00000 0.12623 0.12637 3.97780 R6 2.79270 0.01935 0.00000 0.03544 0.03570 2.82840 R7 2.67538 0.03890 0.00000 0.07928 0.07934 2.75472 R8 2.06271 0.00538 0.00000 0.01177 0.01177 2.07448 R9 3.02356 0.02341 0.00000 0.08351 0.08306 3.10663 R10 2.81292 0.02741 0.00000 0.05408 0.05379 2.86671 R11 2.05119 0.00692 0.00000 0.01487 0.01487 2.06606 R12 2.70170 0.01706 0.00000 0.01352 0.01352 2.71522 R13 2.78073 0.07462 0.00000 0.07095 0.07043 2.85116 R14 2.81185 0.01099 0.00000 0.00742 0.00738 2.81923 R15 2.53198 -0.00073 0.00000 -0.00103 -0.00103 2.53096 R16 2.53487 -0.00037 0.00000 -0.00052 -0.00052 2.53435 R17 2.04312 0.00012 0.00000 0.00026 0.00026 2.04338 R18 2.04248 -0.00008 0.00000 -0.00017 -0.00017 2.04231 R19 2.03958 0.00013 0.00000 0.00027 0.00027 2.03984 R20 2.03955 0.00013 0.00000 0.00027 0.00027 2.03983 A1 2.12534 -0.01184 0.00000 -0.03417 -0.03413 2.09121 A2 2.06740 0.00132 0.00000 -0.00117 -0.00124 2.06616 A3 2.08281 0.01042 0.00000 0.03432 0.03436 2.11717 A4 2.12687 -0.00994 0.00000 -0.03539 -0.03685 2.09002 A5 1.54687 0.01811 0.00000 0.08214 0.08277 1.62964 A6 2.06769 0.00303 0.00000 -0.00030 -0.00580 2.06189 A7 1.92100 -0.00866 0.00000 -0.01831 -0.01815 1.90285 A8 2.03309 0.00152 0.00000 -0.00727 -0.00893 2.02416 A9 1.55103 0.00672 0.00000 0.05982 0.06013 1.61116 A10 2.14959 -0.00879 0.00000 -0.03025 -0.03331 2.11628 A11 1.68599 0.00964 0.00000 0.05509 0.05606 1.74205 A12 2.05715 0.00209 0.00000 -0.00727 -0.01255 2.04460 A13 1.66688 0.00452 0.00000 0.03478 0.03522 1.70210 A14 2.04569 0.00275 0.00000 -0.00049 -0.00410 2.04159 A15 1.58678 0.00091 0.00000 0.05499 0.05475 1.64153 A16 2.09547 -0.01585 0.00000 -0.04333 -0.04361 2.05186 A17 2.09725 0.01141 0.00000 0.03586 0.03598 2.13322 A18 2.07997 0.00424 0.00000 0.00557 0.00571 2.08568 A19 1.74940 0.00987 0.00000 0.03146 0.03106 1.78046 A20 1.78275 -0.01508 0.00000 -0.06388 -0.06367 1.71908 A21 2.24489 0.00413 0.00000 -0.00328 -0.00334 2.24155 A22 2.08066 0.00658 0.00000 0.03185 0.03164 2.11230 A23 2.01237 0.00326 0.00000 -0.01348 -0.01495 1.99742 A24 2.10579 -0.00035 0.00000 0.01067 0.01124 2.11703 A25 2.16489 -0.00286 0.00000 0.00323 0.00381 2.16870 A26 2.01074 0.00798 0.00000 -0.00045 -0.00129 2.00945 A27 2.11992 -0.00282 0.00000 0.00359 0.00395 2.12387 A28 2.15252 -0.00515 0.00000 -0.00307 -0.00271 2.14981 A29 2.15578 0.00009 0.00000 0.00038 0.00037 2.15615 A30 2.15453 0.00005 0.00000 0.00020 0.00020 2.15473 A31 1.97287 -0.00014 0.00000 -0.00057 -0.00057 1.97230 A32 2.15853 0.00020 0.00000 0.00082 0.00081 2.15934 A33 2.15391 -0.00018 0.00000 -0.00073 -0.00073 2.15317 A34 1.97068 -0.00001 0.00000 -0.00004 -0.00004 1.97064 D1 3.04533 0.00435 0.00000 0.02660 0.02622 3.07156 D2 1.07478 0.00507 0.00000 0.00237 0.00375 1.07853 D3 -0.46055 -0.01229 0.00000 -0.11038 -0.10915 -0.56969 D4 0.03718 0.00434 0.00000 0.03270 0.03182 0.06901 D5 -1.93337 0.00506 0.00000 0.00848 0.00935 -1.92402 D6 2.81449 -0.01230 0.00000 -0.10427 -0.10355 2.71094 D7 -0.00411 0.00048 0.00000 -0.00568 -0.00543 -0.00954 D8 -2.98924 0.00159 0.00000 0.00787 0.00782 -2.98142 D9 3.00289 -0.00020 0.00000 -0.01454 -0.01404 2.98885 D10 0.01776 0.00090 0.00000 -0.00099 -0.00079 0.01697 D11 1.28232 -0.00556 0.00000 -0.01731 -0.01869 1.26364 D12 -1.04671 -0.00798 0.00000 0.00055 -0.00050 -1.04722 D13 -0.87489 -0.00057 0.00000 -0.00968 -0.00997 -0.88487 D14 3.07925 -0.00299 0.00000 0.00818 0.00821 3.08746 D15 -2.93238 -0.00343 0.00000 -0.02280 -0.02121 -2.95359 D16 1.02177 -0.00584 0.00000 -0.00494 -0.00303 1.01874 D17 0.39508 0.01651 0.00000 0.11079 0.11111 0.50619 D18 -2.74157 0.01447 0.00000 0.09436 0.09465 -2.64691 D19 -3.09140 -0.00166 0.00000 -0.02486 -0.02506 -3.11646 D20 0.05514 -0.00370 0.00000 -0.04129 -0.04152 0.01362 D21 -1.13777 -0.00763 0.00000 -0.01523 -0.01529 -1.15306 D22 2.00877 -0.00967 0.00000 -0.03166 -0.03175 1.97701 D23 -2.91057 -0.00587 0.00000 -0.04435 -0.04363 -2.95420 D24 0.07610 -0.00630 0.00000 -0.05500 -0.05362 0.02248 D25 -1.14762 0.00412 0.00000 0.02856 0.02765 -1.11997 D26 1.83905 0.00370 0.00000 0.01792 0.01766 1.85671 D27 0.50263 0.01069 0.00000 0.11995 0.11831 0.62094 D28 -2.79388 0.01026 0.00000 0.10931 0.10831 -2.68557 D29 0.86614 0.01034 0.00000 0.02591 0.02555 0.89169 D30 3.03660 0.00415 0.00000 0.01284 0.01298 3.04958 D31 -1.19671 0.00734 0.00000 0.02114 0.02097 -1.17574 D32 -0.51536 -0.01553 0.00000 -0.12406 -0.12418 -0.63954 D33 2.60906 -0.01219 0.00000 -0.09765 -0.09783 2.51124 D34 2.88153 0.00186 0.00000 0.03501 0.03527 2.91681 D35 -0.27723 0.00520 0.00000 0.06142 0.06163 -0.21560 D36 1.19437 -0.00392 0.00000 -0.03271 -0.03275 1.16162 D37 -1.96440 -0.00058 0.00000 -0.00631 -0.00639 -1.97079 D38 0.13106 -0.00091 0.00000 -0.01789 -0.01762 0.11344 D39 -1.85619 -0.00265 0.00000 0.00159 0.00127 -1.85491 D40 0.07310 -0.00015 0.00000 0.00656 0.00649 0.07959 D41 -3.07354 0.00194 0.00000 0.02335 0.02325 -3.05030 D42 -3.05067 -0.00365 0.00000 -0.02093 -0.02083 -3.07150 D43 0.08588 -0.00156 0.00000 -0.00414 -0.00408 0.08180 D44 -3.11142 -0.00298 0.00000 -0.02582 -0.02592 -3.13734 D45 0.02704 -0.00238 0.00000 -0.01974 -0.01984 0.00720 D46 0.01144 0.00073 0.00000 0.00283 0.00293 0.01437 D47 -3.13328 0.00133 0.00000 0.00891 0.00901 -3.12428 D48 3.13570 0.00191 0.00000 0.01696 0.01697 -3.13052 D49 0.00740 0.00150 0.00000 0.01272 0.01273 0.02012 D50 -0.00054 -0.00034 0.00000 -0.00084 -0.00084 -0.00139 D51 -3.12884 -0.00075 0.00000 -0.00508 -0.00508 -3.13392 Item Value Threshold Converged? Maximum Force 0.087505 0.000450 NO RMS Force 0.014816 0.000300 NO Maximum Displacement 0.232807 0.001800 NO RMS Displacement 0.060723 0.001200 NO Predicted change in Energy=-3.409772D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663593 -0.356709 1.659456 2 6 0 -0.349445 0.886771 0.983257 3 6 0 0.533261 -1.489943 -0.101280 4 6 0 -0.229802 -1.538439 1.139840 5 1 0 -1.360642 -0.327881 2.509342 6 1 0 -0.563241 -2.504018 1.529456 7 1 0 0.762565 -2.403602 -0.664962 8 1 0 -0.752684 1.827518 1.363994 9 16 0 -1.396891 0.347198 -0.761044 10 8 0 -2.764495 0.451428 -0.332928 11 8 0 -0.616827 -0.895050 -1.114191 12 6 0 1.466813 -0.309877 -0.294179 13 6 0 0.950074 0.980918 0.246665 14 6 0 2.645955 -0.449593 -0.913768 15 6 0 1.583457 2.151550 0.082222 16 1 0 3.340304 0.364964 -1.067430 17 1 0 3.000913 -1.388438 -1.314496 18 1 0 2.515844 2.258690 -0.451037 19 1 0 1.215963 3.086147 0.478007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449889 0.000000 3 C 2.411819 2.757565 0.000000 4 C 1.361859 2.433203 1.457737 0.000000 5 H 1.099551 2.197006 3.428207 2.149368 0.000000 6 H 2.153580 3.441148 2.211327 1.093309 2.516267 7 H 3.409783 3.844444 1.097766 2.233968 4.346588 8 H 2.205920 1.092047 3.847886 3.413695 2.515389 9 S 2.625268 2.104963 2.745152 2.920802 3.339531 10 O 3.006072 2.784660 3.833768 3.543061 3.264448 11 O 2.825795 2.765080 1.643956 2.375794 3.742316 12 C 2.890936 2.522420 1.516999 2.538558 3.981777 13 C 2.527676 1.496723 2.529813 2.921819 3.488849 14 C 4.193235 3.789063 2.491173 3.697685 5.271178 15 C 3.718638 2.479444 3.794346 4.245290 4.550408 16 H 4.897746 4.253451 3.500516 4.608757 5.947455 17 H 4.830886 4.656301 2.751636 4.060022 5.896582 18 H 4.626372 3.485576 4.255023 4.948500 5.520991 19 H 4.096561 2.746458 4.662859 4.890302 4.735061 6 7 8 9 10 6 H 0.000000 7 H 2.565798 0.000000 8 H 4.338833 4.931026 0.000000 9 S 3.751106 3.498482 2.668734 0.000000 10 O 4.129002 4.549900 2.969941 1.436833 0.000000 11 O 3.095242 2.092907 3.684051 1.508771 2.652518 12 C 3.501574 2.239895 3.499165 2.974980 4.299424 13 C 4.010044 3.510156 2.205570 2.631601 3.796618 14 C 4.526472 2.725291 4.682326 4.123445 5.515630 15 C 5.327018 4.688450 2.684304 3.584587 4.686945 16 H 5.496593 3.804165 4.980304 4.747125 6.149433 17 H 4.694228 2.542175 5.621936 4.760191 6.130946 18 H 6.007205 4.985651 3.763445 4.365708 5.582304 19 H 5.959955 5.625770 2.498938 3.982976 4.841839 11 12 13 14 15 11 O 0.000000 12 C 2.314391 0.000000 13 C 2.797564 1.491872 0.000000 14 C 3.299144 1.339324 2.503793 0.000000 15 C 3.943910 2.492771 1.341118 2.981081 0.000000 16 H 4.153156 2.136187 2.796327 1.081311 2.756828 17 H 3.656719 2.134902 3.501001 1.080744 4.060975 18 H 4.494383 2.778958 2.138020 2.750609 1.079439 19 H 4.663061 3.491729 2.134527 4.059972 1.079430 16 17 18 19 16 H 0.000000 17 H 1.802955 0.000000 18 H 2.155429 3.779206 0.000000 19 H 3.782332 5.140138 1.799305 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 -0.736441 -0.265652 1.679441 2 6 0 -0.313682 0.925909 0.969767 3 6 0 0.522338 -1.541376 0.065480 4 6 0 -0.327219 -1.491181 1.249004 5 1 0 -1.488955 -0.161237 2.474321 6 1 0 -0.735179 -2.419131 1.658642 7 1 0 0.744379 -2.492154 -0.436327 8 1 0 -0.694842 1.902559 1.275442 9 16 0 -1.262199 0.348107 -0.818340 10 8 0 -2.649458 0.537685 -0.495757 11 8 0 -0.522685 -0.945530 -1.055004 12 6 0 1.525176 -0.417510 -0.114866 13 6 0 1.037304 0.921776 0.325562 14 6 0 2.736298 -0.643393 -0.640173 15 6 0 1.738624 2.051697 0.152282 16 1 0 3.479723 0.128998 -0.781477 17 1 0 3.070853 -1.616904 -0.969348 18 1 0 2.710259 2.087987 -0.316545 19 1 0 1.391712 3.021305 0.475825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6063318 0.9956318 0.8854207 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9928335249 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999546 -0.019542 -0.021347 -0.008320 Ang= -3.45 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) = -0.454242132588E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000449113 0.007919208 0.006494111 2 6 -0.002299235 -0.015512400 -0.026138390 3 6 -0.024184825 0.021514744 -0.021627386 4 6 0.004542567 -0.007156033 0.000894320 5 1 0.004245541 0.000878338 -0.002040531 6 1 0.004425140 0.003538887 -0.000790477 7 1 0.002797351 -0.001073319 0.006049264 8 1 0.000552445 -0.002743149 0.002090152 9 16 -0.014261599 0.040066189 0.009813226 10 8 -0.005216506 -0.002769396 0.001623934 11 8 0.027628366 -0.036657783 0.003148918 12 6 0.006229804 -0.004665297 0.008314141 13 6 0.000580481 -0.000692395 0.009881849 14 6 -0.003898647 -0.000731496 0.001827677 15 6 -0.001370412 -0.001948955 0.000271672 16 1 -0.000227412 0.000195065 -0.000276668 17 1 0.000183311 -0.000126006 0.000448869 18 1 -0.000260679 0.000043888 -0.000265210 19 1 0.000085199 -0.000080089 0.000280529 ------------------------------------------------------------------- Cartesian Forces: Max 0.040066189 RMS 0.011120592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033505883 RMS 0.004712100 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.78D-02 DEPred=-3.41D-02 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 5.0454D-01 1.3655D+00 Trust test= 8.16D-01 RLast= 4.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01112 0.01403 0.01613 0.02036 0.02292 Eigenvalues --- 0.02645 0.02792 0.02864 0.02864 0.02884 Eigenvalues --- 0.02885 0.04104 0.04303 0.05574 0.05616 Eigenvalues --- 0.07911 0.10527 0.11894 0.12847 0.13800 Eigenvalues --- 0.15097 0.15662 0.15872 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17560 0.19986 0.21837 Eigenvalues --- 0.24354 0.24997 0.25040 0.30334 0.31691 Eigenvalues --- 0.34441 0.34611 0.34619 0.34863 0.35503 Eigenvalues --- 0.35853 0.35894 0.36079 0.36081 0.38990 Eigenvalues --- 0.47137 0.56854 0.57147 0.66257 0.70958 Eigenvalues --- 1.05404 RFO step: Lambda=-1.25831804D-02 EMin= 1.11165234D-02 Quartic linear search produced a step of 0.20486. Iteration 1 RMS(Cart)= 0.05256871 RMS(Int)= 0.00235841 Iteration 2 RMS(Cart)= 0.00283608 RMS(Int)= 0.00161309 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00161309 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00161309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73989 -0.00667 0.01284 -0.02482 -0.01141 2.72849 R2 2.57354 -0.00047 0.02395 -0.01470 0.00988 2.58342 R3 2.07785 -0.00425 0.00294 -0.01548 -0.01255 2.06530 R4 2.06367 -0.00184 0.00013 -0.00607 -0.00594 2.05772 R5 3.97780 -0.00710 0.02589 -0.06971 -0.04359 3.93421 R6 2.82840 -0.00696 0.00731 -0.02843 -0.02076 2.80763 R7 2.75472 -0.00475 0.01625 -0.02269 -0.00644 2.74829 R8 2.07448 -0.00163 0.00241 -0.00663 -0.00422 2.07025 R9 3.10663 -0.01472 0.01702 -0.07119 -0.05503 3.05160 R10 2.86671 -0.00592 0.01102 -0.02886 -0.01796 2.84875 R11 2.06606 -0.00476 0.00305 -0.01689 -0.01384 2.05221 R12 2.71522 0.00525 0.00277 0.00430 0.00706 2.72228 R13 2.85116 0.03351 0.01443 0.04018 0.05355 2.90472 R14 2.81923 -0.00326 0.00151 -0.01758 -0.01575 2.80348 R15 2.53096 -0.00433 -0.00021 -0.00855 -0.00876 2.52219 R16 2.53435 -0.00250 -0.00011 -0.00498 -0.00508 2.52926 R17 2.04338 0.00004 0.00005 0.00010 0.00015 2.04353 R18 2.04231 0.00000 -0.00003 0.00003 -0.00001 2.04231 R19 2.03984 -0.00009 0.00005 -0.00031 -0.00026 2.03959 R20 2.03983 0.00000 0.00006 -0.00002 0.00004 2.03987 A1 2.09121 -0.00067 -0.00699 -0.01560 -0.02319 2.06802 A2 2.06616 -0.00040 -0.00025 0.00584 0.00582 2.07198 A3 2.11717 0.00118 0.00704 0.01165 0.01900 2.13617 A4 2.09002 -0.00232 -0.00755 -0.03111 -0.04088 2.04914 A5 1.62964 0.00562 0.01696 0.05158 0.07033 1.69998 A6 2.06189 -0.00199 -0.00119 -0.02016 -0.02878 2.03311 A7 1.90285 -0.00447 -0.00372 -0.00123 -0.00522 1.89763 A8 2.02416 0.00073 -0.00183 -0.00231 -0.00730 2.01687 A9 1.61116 0.00626 0.01232 0.06031 0.07396 1.68512 A10 2.11628 -0.00201 -0.00682 -0.02821 -0.04010 2.07618 A11 1.74205 0.00381 0.01149 0.04375 0.05717 1.79923 A12 2.04460 -0.00300 -0.00257 -0.02843 -0.03902 2.00558 A13 1.70210 -0.00044 0.00722 0.03851 0.04613 1.74823 A14 2.04159 0.00153 -0.00084 -0.00375 -0.01138 2.03021 A15 1.64153 0.00505 0.01122 0.06158 0.07376 1.71529 A16 2.05186 -0.00062 -0.00893 -0.01649 -0.02655 2.02531 A17 2.13322 0.00141 0.00737 0.01495 0.02286 2.15608 A18 2.08568 -0.00064 0.00117 0.00437 0.00605 2.09173 A19 1.78046 0.00399 0.00636 0.00444 0.00964 1.79010 A20 1.71908 -0.00840 -0.01304 -0.03038 -0.04378 1.67530 A21 2.24155 -0.00090 -0.00068 -0.02806 -0.02902 2.21253 A22 2.11230 -0.00115 0.00648 0.00222 0.00809 2.12039 A23 1.99742 -0.00030 -0.00306 -0.01566 -0.01999 1.97742 A24 2.11703 -0.00116 0.00230 0.00155 0.00437 2.12140 A25 2.16870 0.00146 0.00078 0.01399 0.01530 2.18400 A26 2.00945 0.00013 -0.00026 -0.01324 -0.01446 1.99499 A27 2.12387 -0.00058 0.00081 0.00390 0.00513 2.12900 A28 2.14981 0.00046 -0.00056 0.00926 0.00916 2.15896 A29 2.15615 -0.00016 0.00008 -0.00112 -0.00105 2.15510 A30 2.15473 0.00004 0.00004 0.00023 0.00027 2.15500 A31 1.97230 0.00012 -0.00012 0.00090 0.00078 1.97308 A32 2.15934 0.00005 0.00017 0.00025 0.00041 2.15976 A33 2.15317 -0.00011 -0.00015 -0.00063 -0.00078 2.15239 A34 1.97064 0.00006 -0.00001 0.00039 0.00038 1.97102 D1 3.07156 0.00175 0.00537 0.02286 0.02694 3.09849 D2 1.07853 0.00417 0.00077 0.00064 0.00242 1.08095 D3 -0.56969 -0.00579 -0.02236 -0.09389 -0.11464 -0.68433 D4 0.06901 0.00076 0.00652 0.00683 0.01180 0.08081 D5 -1.92402 0.00318 0.00192 -0.01538 -0.01271 -1.93673 D6 2.71094 -0.00679 -0.02121 -0.10991 -0.12977 2.58117 D7 -0.00954 0.00003 -0.00111 -0.00379 -0.00477 -0.01431 D8 -2.98142 -0.00095 0.00160 -0.02322 -0.02184 -3.00326 D9 2.98885 0.00091 -0.00288 0.01216 0.00971 2.99855 D10 0.01697 -0.00006 -0.00016 -0.00728 -0.00736 0.00961 D11 1.26364 -0.00228 -0.00383 -0.03653 -0.04170 1.22194 D12 -1.04722 0.00069 -0.00010 0.00539 0.00384 -1.04338 D13 -0.88487 -0.00094 -0.00204 -0.02521 -0.02751 -0.91237 D14 3.08746 0.00203 0.00168 0.01671 0.01803 3.10550 D15 -2.95359 -0.00328 -0.00435 -0.04741 -0.05024 -3.00383 D16 1.01874 -0.00031 -0.00062 -0.00550 -0.00470 1.01404 D17 0.50619 0.00554 0.02276 0.08420 0.10604 0.61223 D18 -2.64691 0.00572 0.01939 0.07663 0.09556 -2.55136 D19 -3.11646 -0.00256 -0.00513 -0.03613 -0.04227 3.12445 D20 0.01362 -0.00238 -0.00851 -0.04370 -0.05275 -0.03914 D21 -1.15306 -0.00407 -0.00313 -0.00529 -0.00900 -1.16206 D22 1.97701 -0.00388 -0.00651 -0.01285 -0.01948 1.95753 D23 -2.95420 -0.00302 -0.00894 -0.04988 -0.05688 -3.01108 D24 0.02248 -0.00186 -0.01098 -0.02985 -0.03862 -0.01614 D25 -1.11997 -0.00167 0.00567 0.01693 0.02208 -1.09789 D26 1.85671 -0.00051 0.00362 0.03697 0.04034 1.89705 D27 0.62094 0.00547 0.02424 0.10458 0.12637 0.74731 D28 -2.68557 0.00663 0.02219 0.12462 0.14463 -2.54093 D29 0.89169 0.00078 0.00523 0.00266 0.00771 0.89939 D30 3.04958 -0.00042 0.00266 -0.00364 -0.00100 3.04858 D31 -1.17574 0.00202 0.00430 0.00983 0.01410 -1.16164 D32 -0.63954 -0.00558 -0.02544 -0.10774 -0.13166 -0.77120 D33 2.51124 -0.00534 -0.02004 -0.09426 -0.11337 2.39787 D34 2.91681 0.00338 0.00723 0.04587 0.05362 2.97042 D35 -0.21560 0.00362 0.01263 0.05936 0.07190 -0.14370 D36 1.16162 0.00094 -0.00671 -0.02988 -0.03641 1.12521 D37 -1.97079 0.00117 -0.00131 -0.01640 -0.01813 -1.98891 D38 0.11344 -0.00114 -0.00361 -0.00504 -0.00827 0.10517 D39 -1.85491 0.00160 0.00026 0.03083 0.03018 -1.82473 D40 0.07959 0.00043 0.00133 0.01420 0.01537 0.09496 D41 -3.05030 0.00025 0.00476 0.02194 0.02609 -3.02421 D42 -3.07150 0.00017 -0.00427 0.00019 -0.00376 -3.07526 D43 0.08180 -0.00001 -0.00083 0.00792 0.00696 0.08876 D44 -3.13734 -0.00046 -0.00531 -0.01484 -0.02006 3.12579 D45 0.00720 -0.00056 -0.00407 -0.01865 -0.02262 -0.01542 D46 0.01437 -0.00019 0.00060 0.00018 0.00068 0.01505 D47 -3.12428 -0.00029 0.00185 -0.00364 -0.00189 -3.12616 D48 -3.13052 0.00021 0.00348 0.01162 0.01492 -3.11560 D49 0.02012 0.00015 0.00261 0.01065 0.01309 0.03321 D50 -0.00139 0.00040 -0.00017 0.00328 0.00328 0.00189 D51 -3.13392 0.00035 -0.00104 0.00231 0.00145 -3.13248 Item Value Threshold Converged? Maximum Force 0.033506 0.000450 NO RMS Force 0.004712 0.000300 NO Maximum Displacement 0.231530 0.001800 NO RMS Displacement 0.053817 0.001200 NO Predicted change in Energy=-6.758900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628085 -0.341893 1.647682 2 6 0 -0.377334 0.872027 0.907255 3 6 0 0.481727 -1.447171 -0.162405 4 6 0 -0.190986 -1.526873 1.124522 5 1 0 -1.258212 -0.292470 2.539284 6 1 0 -0.440720 -2.496636 1.544706 7 1 0 0.741056 -2.375168 -0.683709 8 1 0 -0.768955 1.800621 1.319628 9 16 0 -1.474085 0.380660 -0.792738 10 8 0 -2.832296 0.433402 -0.315530 11 8 0 -0.670215 -0.881863 -1.142791 12 6 0 1.460225 -0.308445 -0.297969 13 6 0 0.942542 0.976398 0.233129 14 6 0 2.651436 -0.476410 -0.876060 15 6 0 1.581650 2.145154 0.102978 16 1 0 3.370912 0.320958 -1.002418 17 1 0 2.996308 -1.423320 -1.266479 18 1 0 2.529351 2.257372 -0.401171 19 1 0 1.203209 3.075292 0.499008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443852 0.000000 3 C 2.393687 2.694594 0.000000 4 C 1.367088 2.415916 1.454330 0.000000 5 H 1.092912 2.189867 3.414652 2.159693 0.000000 6 H 2.165324 3.429030 2.206017 1.085984 2.552612 7 H 3.382919 3.785001 1.095531 2.204089 4.326938 8 H 2.172056 1.088901 3.782695 3.382947 2.471430 9 S 2.682061 2.081893 2.750180 2.993478 3.406182 10 O 3.051857 2.777487 3.813496 3.590675 3.339850 11 O 2.842549 2.713779 1.614838 2.405495 3.775024 12 C 2.854420 2.494533 1.507492 2.496907 3.929397 13 C 2.491128 1.485736 2.498497 2.888916 3.430991 14 C 4.140365 3.764564 2.481797 3.631138 5.194589 15 C 3.668030 2.470898 3.766307 4.203520 4.465694 16 H 4.842972 4.242626 3.489884 4.541528 5.860780 17 H 4.774730 4.623332 2.746392 3.985782 5.819244 18 H 4.574208 3.475626 4.239507 4.903926 5.430802 19 H 4.043543 2.742109 4.627167 4.849224 4.643613 6 7 8 9 10 6 H 0.000000 7 H 2.525309 0.000000 8 H 4.315648 4.871417 0.000000 9 S 3.848418 3.537418 2.641134 0.000000 10 O 4.214882 4.559875 2.966548 1.440571 0.000000 11 O 3.143692 2.105327 3.642661 1.537110 2.662494 12 C 3.434708 2.222014 3.469008 3.054478 4.356188 13 C 3.961769 3.480543 2.188388 2.692098 3.852956 14 C 4.416203 2.700340 4.658861 4.214432 5.586883 15 C 5.264483 4.664632 2.669136 3.640504 4.752701 16 H 5.381005 3.779790 4.971901 4.849900 6.242134 17 H 4.568144 2.516307 5.590970 4.843882 6.190666 18 H 5.933663 4.973757 3.748145 4.438793 5.664050 19 H 5.902742 5.596420 2.487495 4.012176 4.891662 11 12 13 14 15 11 O 0.000000 12 C 2.362479 0.000000 13 C 2.819091 1.483536 0.000000 14 C 3.356918 1.334686 2.502253 0.000000 15 C 3.973119 2.489106 1.338429 2.995923 0.000000 16 H 4.218671 2.131460 2.802349 1.081392 2.784071 17 H 3.708351 2.130848 3.496487 1.080741 4.075620 18 H 4.543349 2.781564 2.135696 2.777407 1.079303 19 H 4.675927 3.485814 2.131665 4.074648 1.079450 16 17 18 19 16 H 0.000000 17 H 1.803486 0.000000 18 H 2.195318 3.809764 0.000000 19 H 3.813079 5.154576 1.799435 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 -0.618997 -0.261539 1.706804 2 6 0 -0.302989 0.901735 0.912045 3 6 0 0.528428 -1.496397 0.007311 4 6 0 -0.196949 -1.485493 1.267781 5 1 0 -1.282292 -0.145028 2.567573 6 1 0 -0.491949 -2.423010 1.729731 7 1 0 0.780505 -2.458868 -0.451268 8 1 0 -0.682850 1.862358 1.256452 9 16 0 -1.345494 0.346517 -0.802363 10 8 0 -2.719415 0.463232 -0.385272 11 8 0 -0.566313 -0.955255 -1.049291 12 6 0 1.545019 -0.394407 -0.149830 13 6 0 1.045146 0.931879 0.288318 14 6 0 2.752722 -0.627160 -0.668160 15 6 0 1.723446 2.073489 0.120914 16 1 0 3.500079 0.141782 -0.808136 17 1 0 3.084475 -1.603548 -0.991593 18 1 0 2.693347 2.131213 -0.349040 19 1 0 1.357443 3.034376 0.449476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6259884 0.9760618 0.8718914 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7532530538 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 0.001201 -0.016962 -0.008927 Ang= 2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141839076030E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000711312 -0.012570643 0.004422249 2 6 -0.008451767 -0.002498036 -0.021984718 3 6 -0.019722250 0.011363590 -0.023595364 4 6 -0.007485087 0.004651440 0.010013204 5 1 0.002469051 -0.000264091 -0.000377005 6 1 0.002440715 0.001807664 0.000631967 7 1 0.000307047 -0.001844549 0.000290600 8 1 -0.001451729 0.001968894 0.001469274 9 16 -0.002716117 0.030830752 0.017628675 10 8 -0.002879922 -0.003002777 0.001190724 11 8 0.029585116 -0.033025911 0.006930983 12 6 0.002737451 -0.000917280 0.000867883 13 6 0.002738958 0.002629492 0.002876245 14 6 0.001592798 -0.000456359 -0.000339022 15 6 0.000702367 0.001190242 -0.000287219 16 1 0.000340709 0.000103175 0.000197040 17 1 0.000288314 -0.000198086 -0.000050475 18 1 0.000130346 0.000022246 0.000077461 19 1 0.000085311 0.000210237 0.000037498 ------------------------------------------------------------------- Cartesian Forces: Max 0.033025911 RMS 0.009695308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026751299 RMS 0.004224283 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.64D-03 DEPred=-6.76D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 8.4853D-01 1.3160D+00 Trust test= 1.43D+00 RLast= 4.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01113 0.01401 0.01588 0.01885 0.02114 Eigenvalues --- 0.02645 0.02831 0.02845 0.02866 0.02867 Eigenvalues --- 0.02889 0.02924 0.04584 0.05220 0.05760 Eigenvalues --- 0.07713 0.09662 0.11660 0.12612 0.13015 Eigenvalues --- 0.14596 0.15687 0.15878 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.17137 0.21107 0.21613 Eigenvalues --- 0.24983 0.24998 0.26336 0.31218 0.31670 Eigenvalues --- 0.34473 0.34592 0.34685 0.35261 0.35473 Eigenvalues --- 0.35855 0.35897 0.36079 0.36082 0.38650 Eigenvalues --- 0.52976 0.56991 0.59421 0.63077 0.67125 Eigenvalues --- 1.05377 RFO step: Lambda=-1.05547863D-02 EMin= 1.11342759D-02 Quartic linear search produced a step of 0.79522. Iteration 1 RMS(Cart)= 0.07301175 RMS(Int)= 0.00531366 Iteration 2 RMS(Cart)= 0.00639663 RMS(Int)= 0.00375415 Iteration 3 RMS(Cart)= 0.00003291 RMS(Int)= 0.00375409 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00375409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72849 0.00823 -0.00907 0.03762 0.03008 2.75857 R2 2.58342 -0.00796 0.00786 -0.00364 0.00667 2.59009 R3 2.06530 -0.00174 -0.00998 -0.00609 -0.01606 2.04924 R4 2.05772 0.00276 -0.00473 0.01254 0.00782 2.06554 R5 3.93421 -0.01563 -0.03467 -0.13643 -0.17105 3.76316 R6 2.80763 0.00325 -0.01651 0.01922 0.00373 2.81136 R7 2.74829 0.00846 -0.00512 0.04139 0.03681 2.78509 R8 2.07025 0.00150 -0.00336 0.00850 0.00515 2.07540 R9 3.05160 -0.02325 -0.04376 -0.14122 -0.18748 2.86412 R10 2.84875 0.00362 -0.01429 0.02300 0.00877 2.85752 R11 2.05221 -0.00193 -0.01101 -0.00672 -0.01773 2.03448 R12 2.72228 0.00300 0.00562 0.00683 0.01245 2.73474 R13 2.90472 0.02675 0.04259 0.06378 0.10222 3.00694 R14 2.80348 0.00305 -0.01253 0.01266 0.00168 2.80515 R15 2.52219 0.00214 -0.00697 0.00550 -0.00147 2.52072 R16 2.52926 0.00170 -0.00404 0.00451 0.00047 2.52973 R17 2.04353 0.00028 0.00012 0.00128 0.00140 2.04493 R18 2.04231 0.00028 0.00000 0.00123 0.00122 2.04353 R19 2.03959 0.00008 -0.00020 0.00039 0.00018 2.03977 R20 2.03987 0.00017 0.00003 0.00077 0.00080 2.04066 A1 2.06802 0.00010 -0.01844 -0.01765 -0.03810 2.02991 A2 2.07198 0.00050 0.00463 0.01126 0.01673 2.08871 A3 2.13617 -0.00054 0.01511 0.00749 0.02366 2.15983 A4 2.04914 -0.00061 -0.03251 -0.02095 -0.05733 1.99182 A5 1.69998 0.00092 0.05593 0.03088 0.09166 1.79164 A6 2.03311 -0.00092 -0.02289 -0.01605 -0.05613 1.97698 A7 1.89763 -0.00089 -0.00415 -0.00541 -0.01105 1.88658 A8 2.01687 0.00010 -0.00580 -0.00360 -0.01622 2.00064 A9 1.68512 0.00228 0.05881 0.04003 0.10298 1.78810 A10 2.07618 -0.00016 -0.03189 -0.01871 -0.06039 2.01579 A11 1.79923 0.00168 0.04547 0.03018 0.08081 1.88003 A12 2.00558 -0.00225 -0.03103 -0.02493 -0.07334 1.93224 A13 1.74823 -0.00113 0.03668 0.01144 0.04820 1.79643 A14 2.03021 0.00066 -0.00905 -0.00231 -0.02558 2.00463 A15 1.71529 0.00245 0.05866 0.03532 0.09742 1.81271 A16 2.02531 0.00129 -0.02111 -0.00948 -0.03360 1.99171 A17 2.15608 -0.00079 0.01818 0.00665 0.02611 2.18219 A18 2.09173 -0.00038 0.00481 0.00649 0.01236 2.10409 A19 1.79010 0.00123 0.00767 0.00681 0.01201 1.80211 A20 1.67530 -0.00112 -0.03482 0.00005 -0.03694 1.63835 A21 2.21253 -0.00263 -0.02308 -0.04239 -0.06542 2.14711 A22 2.12039 -0.00215 0.00643 -0.00252 0.00204 2.12243 A23 1.97742 -0.00009 -0.01590 -0.01166 -0.03030 1.94713 A24 2.12140 0.00003 0.00348 0.00644 0.01120 2.13260 A25 2.18400 0.00007 0.01216 0.00545 0.01897 2.20297 A26 1.99499 -0.00100 -0.01150 -0.01302 -0.02726 1.96774 A27 2.12900 0.00078 0.00408 0.00865 0.01399 2.14299 A28 2.15896 0.00023 0.00728 0.00427 0.01296 2.17193 A29 2.15510 -0.00004 -0.00083 -0.00027 -0.00113 2.15397 A30 2.15500 0.00020 0.00021 0.00193 0.00212 2.15712 A31 1.97308 -0.00016 0.00062 -0.00166 -0.00106 1.97202 A32 2.15976 -0.00006 0.00033 -0.00044 -0.00011 2.15965 A33 2.15239 0.00019 -0.00062 0.00167 0.00105 2.15344 A34 1.97102 -0.00013 0.00030 -0.00126 -0.00096 1.97005 D1 3.09849 -0.00013 0.02142 -0.00966 0.00929 3.10778 D2 1.08095 0.00058 0.00193 -0.01466 -0.00992 1.07103 D3 -0.68433 -0.00230 -0.09116 -0.07311 -0.15927 -0.84360 D4 0.08081 -0.00060 0.00939 -0.01987 -0.01416 0.06665 D5 -1.93673 0.00012 -0.01011 -0.02487 -0.03337 -1.97010 D6 2.58117 -0.00276 -0.10320 -0.08332 -0.18272 2.39845 D7 -0.01431 -0.00012 -0.00379 0.00615 0.00253 -0.01178 D8 -3.00326 -0.00105 -0.01737 -0.02183 -0.04064 -3.04390 D9 2.99855 0.00045 0.00772 0.01695 0.02627 3.02482 D10 0.00961 -0.00048 -0.00585 -0.01103 -0.01691 -0.00730 D11 1.22194 -0.00195 -0.03316 -0.04841 -0.08408 1.13786 D12 -1.04338 0.00090 0.00305 -0.00510 -0.00469 -1.04807 D13 -0.91237 -0.00138 -0.02187 -0.03791 -0.06041 -0.97278 D14 3.10550 0.00147 0.01434 0.00539 0.01898 3.12447 D15 -3.00383 -0.00224 -0.03995 -0.05045 -0.08789 -3.09172 D16 1.01404 0.00061 -0.00374 -0.00714 -0.00851 1.00553 D17 0.61223 0.00154 0.08432 0.06545 0.14540 0.75763 D18 -2.55136 0.00177 0.07599 0.06045 0.13375 -2.41760 D19 3.12445 -0.00084 -0.03362 -0.00310 -0.03924 3.08521 D20 -0.03914 -0.00061 -0.04195 -0.00810 -0.05088 -0.09002 D21 -1.16206 -0.00052 -0.00716 0.01249 0.00287 -1.15920 D22 1.95753 -0.00029 -0.01549 0.00750 -0.00877 1.94876 D23 -3.01108 -0.00066 -0.04523 -0.01391 -0.05506 -3.06614 D24 -0.01614 0.00018 -0.03071 0.01306 -0.01248 -0.02862 D25 -1.09789 -0.00099 0.01756 0.01204 0.02782 -1.07007 D26 1.89705 -0.00015 0.03208 0.03901 0.07040 1.96745 D27 0.74731 0.00194 0.10049 0.06040 0.15367 0.90098 D28 -2.54093 0.00279 0.11502 0.08737 0.19624 -2.34469 D29 0.89939 -0.00054 0.00613 -0.00777 -0.00194 0.89745 D30 3.04858 -0.00054 -0.00080 -0.01260 -0.01348 3.03510 D31 -1.16164 0.00054 0.01121 -0.00196 0.00894 -1.15270 D32 -0.77120 -0.00154 -0.10470 -0.06419 -0.16288 -0.93408 D33 2.39787 -0.00188 -0.09016 -0.07271 -0.15867 2.23920 D34 2.97042 0.00126 0.04264 0.01380 0.05696 3.02738 D35 -0.14370 0.00092 0.05718 0.00529 0.06118 -0.08252 D36 1.12521 0.00101 -0.02895 -0.01831 -0.04577 1.07943 D37 -1.98891 0.00068 -0.01441 -0.02683 -0.04156 -2.03047 D38 0.10517 -0.00007 -0.00657 0.00881 0.00289 0.10806 D39 -1.82473 0.00029 0.02400 0.01649 0.03836 -1.78637 D40 0.09496 0.00049 0.01222 0.00380 0.01554 0.11050 D41 -3.02421 0.00025 0.02075 0.00883 0.02741 -2.99680 D42 -3.07526 0.00084 -0.00299 0.01268 0.01092 -3.06434 D43 0.08876 0.00060 0.00553 0.01771 0.02279 0.11155 D44 3.12579 0.00044 -0.01595 0.01448 -0.00071 3.12508 D45 -0.01542 0.00009 -0.01799 0.00243 -0.01480 -0.03023 D46 0.01505 0.00006 0.00054 0.00519 0.00497 0.02002 D47 -3.12616 -0.00029 -0.00150 -0.00687 -0.00912 -3.13529 D48 -3.11560 -0.00022 0.01187 -0.00192 0.00923 -3.10637 D49 0.03321 -0.00009 0.01041 0.00324 0.01294 0.04615 D50 0.00189 0.00001 0.00261 -0.00760 -0.00429 -0.00240 D51 -3.13248 0.00015 0.00115 -0.00244 -0.00059 -3.13306 Item Value Threshold Converged? Maximum Force 0.026751 0.000450 NO RMS Force 0.004224 0.000300 NO Maximum Displacement 0.300073 0.001800 NO RMS Displacement 0.075857 0.001200 NO Predicted change in Energy=-9.029641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590538 -0.323946 1.633127 2 6 0 -0.431253 0.860019 0.794205 3 6 0 0.395761 -1.390601 -0.261841 4 6 0 -0.155651 -1.509270 1.099766 5 1 0 -1.117149 -0.245622 2.577847 6 1 0 -0.281929 -2.475834 1.556799 7 1 0 0.682726 -2.336839 -0.739801 8 1 0 -0.819746 1.779152 1.240299 9 16 0 -1.549760 0.422769 -0.794299 10 8 0 -2.889933 0.366622 -0.251108 11 8 0 -0.708662 -0.876510 -1.163557 12 6 0 1.446333 -0.304599 -0.320538 13 6 0 0.928945 0.983888 0.204460 14 6 0 2.661590 -0.518191 -0.827326 15 6 0 1.582344 2.149754 0.127792 16 1 0 3.423078 0.247886 -0.892657 17 1 0 2.992862 -1.476178 -1.204048 18 1 0 2.555710 2.262841 -0.324839 19 1 0 1.192797 3.076291 0.522641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459772 0.000000 3 C 2.387769 2.620014 0.000000 4 C 1.370618 2.404757 1.473809 0.000000 5 H 1.084412 2.207776 3.415217 2.169334 0.000000 6 H 2.175244 3.425166 2.223611 1.076601 2.591134 7 H 3.362101 3.716722 1.098254 2.184434 4.315035 8 H 2.151714 1.093038 3.712306 3.357751 2.444830 9 S 2.714791 1.991380 2.712356 3.043649 3.464862 10 O 3.051957 2.716842 3.726088 3.580521 3.394200 11 O 2.853195 2.631600 1.515629 2.414299 3.816148 12 C 2.822414 2.474735 1.512133 2.456592 3.869826 13 C 2.461777 1.487710 2.477886 2.862474 3.366179 14 C 4.082634 3.754265 2.492961 3.554261 5.093954 15 C 3.620310 2.482357 3.754185 4.165792 4.362094 16 H 4.776577 4.251597 3.499602 4.456978 5.735993 17 H 4.713592 4.601673 2.764056 3.901510 5.719194 18 H 4.519289 3.484554 4.244642 4.858991 5.311108 19 H 3.996883 2.761005 4.604759 4.814432 4.538153 6 7 8 9 10 6 H 0.000000 7 H 2.494845 0.000000 8 H 4.300503 4.808285 0.000000 9 S 3.941695 3.549986 2.551918 0.000000 10 O 4.260254 4.506819 2.916369 1.447159 0.000000 11 O 3.184380 2.061090 3.583769 1.591202 2.671307 12 C 3.350454 2.211080 3.451571 3.119309 4.388457 13 C 3.907008 3.461139 2.182504 2.730633 3.895175 14 C 4.263886 2.689060 4.655380 4.315318 5.651047 15 C 5.187836 4.657419 2.673023 3.693618 4.829533 16 H 5.210140 3.770106 4.989572 4.976885 6.346636 17 H 4.398391 2.508583 5.577453 4.940578 6.237890 18 H 5.835049 4.983705 3.751975 4.523400 5.766811 19 H 5.836985 5.581748 2.499586 4.036971 4.960814 11 12 13 14 15 11 O 0.000000 12 C 2.383645 0.000000 13 C 2.830955 1.484423 0.000000 14 C 3.405883 1.333906 2.514535 0.000000 15 C 4.009310 2.498670 1.338676 3.032318 0.000000 16 H 4.290563 2.130747 2.822422 1.082131 2.836674 17 H 3.750002 2.131886 3.506504 1.081388 4.112267 18 H 4.605985 2.796871 2.135941 2.828046 1.079400 19 H 4.699303 3.493659 2.132841 4.110969 1.079872 16 17 18 19 16 H 0.000000 17 H 1.804009 0.000000 18 H 2.266007 3.865795 0.000000 19 H 3.870025 5.191018 1.799293 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 -0.522795 -0.209028 1.719993 2 6 0 -0.322294 0.898290 0.790165 3 6 0 0.485654 -1.445971 -0.056083 4 6 0 -0.098463 -1.441763 1.297025 5 1 0 -1.069000 -0.043584 2.642077 6 1 0 -0.253252 -2.364743 1.829209 7 1 0 0.765396 -2.433370 -0.447170 8 1 0 -0.703314 1.857756 1.149303 9 16 0 -1.412761 0.349636 -0.783194 10 8 0 -2.765662 0.361538 -0.269591 11 8 0 -0.588246 -0.989901 -1.023486 12 6 0 1.557612 -0.386571 -0.179062 13 6 0 1.052952 0.949660 0.225065 14 6 0 2.779735 -0.662098 -0.637107 15 6 0 1.729824 2.093880 0.068034 16 1 0 3.556840 0.082881 -0.747204 17 1 0 3.101259 -1.653546 -0.925296 18 1 0 2.715111 2.152456 -0.368867 19 1 0 1.349046 3.056485 0.375481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6614709 0.9645119 0.8588981 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9524885727 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.011234 -0.012678 -0.005201 Ang= 2.03 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) = -0.255677889304E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9993 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 0.002295015 -0.030235448 -0.003555672 2 6 -0.011676699 0.008297834 -0.011384395 3 6 -0.008529812 -0.000428890 -0.014397002 4 6 -0.015824241 0.020872633 0.016126853 5 1 0.001429753 0.000130609 0.001077943 6 1 0.001486411 -0.000609781 0.001467408 7 1 -0.000730642 -0.002748415 -0.003789287 8 1 -0.001380860 0.004600831 0.001172548 9 16 0.005287898 0.022564190 0.019664460 10 8 -0.001775069 -0.003396635 0.000311968 11 8 0.020218408 -0.026577283 0.000284240 12 6 0.002815290 0.004165782 -0.004540738 13 6 0.006088701 0.004178976 -0.004357829 14 6 0.001127579 0.000618523 0.001431256 15 6 -0.000670582 -0.001171841 0.000576739 16 1 -0.000037240 -0.000181727 0.000298014 17 1 -0.000285089 0.000239650 -0.000345939 18 1 0.000233049 -0.000341010 0.000249504 19 1 -0.000071871 0.000022001 -0.000290071 ------------------------------------------------------------------- Cartesian Forces: Max 0.030235448 RMS 0.009107446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020182970 RMS 0.004423096 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.14D-02 DEPred=-9.03D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.38D-01 DXNew= 1.4270D+00 1.9140D+00 Trust test= 1.26D+00 RLast= 6.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01124 0.01381 0.01565 0.01755 0.02173 Eigenvalues --- 0.02647 0.02864 0.02865 0.02886 0.02887 Eigenvalues --- 0.02893 0.02987 0.05243 0.05548 0.06048 Eigenvalues --- 0.07551 0.08594 0.11119 0.11909 0.12707 Eigenvalues --- 0.14220 0.15763 0.15903 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16640 0.20917 0.22008 Eigenvalues --- 0.22884 0.24977 0.25042 0.31042 0.31451 Eigenvalues --- 0.34470 0.34548 0.34646 0.35165 0.35766 Eigenvalues --- 0.35855 0.35897 0.36080 0.36082 0.38135 Eigenvalues --- 0.53849 0.57010 0.59017 0.59816 0.67667 Eigenvalues --- 1.05379 RFO step: Lambda=-6.43446198D-03 EMin= 1.12409336D-02 Quartic linear search produced a step of 0.39924. Iteration 1 RMS(Cart)= 0.04101343 RMS(Int)= 0.00209168 Iteration 2 RMS(Cart)= 0.00195021 RMS(Int)= 0.00167469 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00167469 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00167469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75857 0.01366 0.01201 0.03110 0.04369 2.80226 R2 2.59009 -0.01808 0.00266 -0.02486 -0.02074 2.56935 R3 2.04924 0.00025 -0.00641 -0.00235 -0.00876 2.04048 R4 2.06554 0.00484 0.00312 0.01317 0.01629 2.08183 R5 3.76316 -0.01669 -0.06829 -0.10419 -0.17286 3.59031 R6 2.81136 0.00708 0.00149 0.01592 0.01784 2.82920 R7 2.78509 0.01355 0.01470 0.03512 0.05044 2.83554 R8 2.07540 0.00383 0.00205 0.01205 0.01410 2.08950 R9 2.86412 -0.01665 -0.07485 -0.07957 -0.15544 2.70868 R10 2.85752 0.00818 0.00350 0.02451 0.02819 2.88570 R11 2.03448 0.00100 -0.00708 -0.00001 -0.00709 2.02739 R12 2.73474 0.00189 0.00497 0.00575 0.01072 2.74546 R13 3.00694 0.02018 0.04081 0.05363 0.09210 3.09903 R14 2.80515 0.00286 0.00067 0.00129 0.00284 2.80800 R15 2.52072 0.00010 -0.00059 -0.00531 -0.00590 2.51482 R16 2.52973 -0.00158 0.00019 -0.00722 -0.00703 2.52270 R17 2.04493 -0.00017 0.00056 -0.00083 -0.00027 2.04466 R18 2.04353 -0.00018 0.00049 -0.00095 -0.00047 2.04306 R19 2.03977 0.00007 0.00007 0.00008 0.00015 2.03992 R20 2.04066 -0.00006 0.00032 -0.00035 -0.00003 2.04063 A1 2.02991 0.00213 -0.01521 -0.00144 -0.01769 2.01222 A2 2.08871 -0.00074 0.00668 -0.00226 0.00469 2.09340 A3 2.15983 -0.00127 0.00944 0.00567 0.01546 2.17528 A4 1.99182 0.00173 -0.02289 -0.00044 -0.02493 1.96689 A5 1.79164 -0.00268 0.03660 -0.00105 0.03793 1.82957 A6 1.97698 -0.00024 -0.02241 -0.00444 -0.03446 1.94253 A7 1.88658 0.00122 -0.00441 0.00853 0.00340 1.88998 A8 2.00064 0.00002 -0.00648 -0.00380 -0.01327 1.98737 A9 1.78810 -0.00057 0.04112 0.00317 0.04644 1.83454 A10 2.01579 0.00264 -0.02411 0.00330 -0.02484 1.99095 A11 1.88003 -0.00023 0.03226 0.00346 0.03839 1.91842 A12 1.93224 -0.00202 -0.02928 -0.01203 -0.04848 1.88377 A13 1.79643 -0.00216 0.01924 -0.00093 0.01807 1.81450 A14 2.00463 0.00101 -0.01021 0.00176 -0.01413 1.99050 A15 1.81271 0.00043 0.03889 0.00631 0.04724 1.85996 A16 1.99171 0.00385 -0.01341 0.00680 -0.00778 1.98392 A17 2.18219 -0.00209 0.01042 0.00088 0.01137 2.19356 A18 2.10409 -0.00161 0.00493 -0.00503 -0.00013 2.10396 A19 1.80211 0.00012 0.00480 0.00924 0.01366 1.81577 A20 1.63835 0.00432 -0.01475 0.02381 0.00748 1.64584 A21 2.14711 -0.00407 -0.02612 -0.04024 -0.06608 2.08103 A22 2.12243 -0.00586 0.00082 -0.02265 -0.02269 2.09974 A23 1.94713 0.00086 -0.01210 0.00206 -0.01112 1.93601 A24 2.13260 0.00085 0.00447 0.00374 0.00873 2.14132 A25 2.20297 -0.00167 0.00757 -0.00551 0.00261 2.20559 A26 1.96774 -0.00096 -0.01088 -0.00213 -0.01439 1.95334 A27 2.14299 0.00091 0.00558 0.00231 0.00854 2.15153 A28 2.17193 0.00009 0.00518 0.00008 0.00598 2.17791 A29 2.15397 0.00002 -0.00045 -0.00016 -0.00063 2.15334 A30 2.15712 -0.00009 0.00084 -0.00106 -0.00023 2.15688 A31 1.97202 0.00007 -0.00042 0.00136 0.00092 1.97295 A32 2.15965 -0.00041 -0.00004 -0.00300 -0.00304 2.15661 A33 2.15344 0.00025 0.00042 0.00116 0.00158 2.15502 A34 1.97005 0.00016 -0.00038 0.00185 0.00146 1.97152 D1 3.10778 -0.00018 0.00371 0.00055 0.00343 3.11121 D2 1.07103 -0.00082 -0.00396 -0.00878 -0.01148 1.05955 D3 -0.84360 0.00137 -0.06359 -0.01014 -0.07115 -0.91475 D4 0.06665 -0.00131 -0.00565 -0.02064 -0.02783 0.03883 D5 -1.97010 -0.00195 -0.01332 -0.02997 -0.04273 -2.01283 D6 2.39845 0.00024 -0.07295 -0.03133 -0.10240 2.29605 D7 -0.01178 -0.00037 0.00101 0.00237 0.00334 -0.00844 D8 -3.04390 -0.00185 -0.01623 -0.02519 -0.04255 -3.08646 D9 3.02482 0.00085 0.01049 0.02399 0.03544 3.06026 D10 -0.00730 -0.00063 -0.00675 -0.00358 -0.01045 -0.01776 D11 1.13786 -0.00080 -0.03357 -0.02913 -0.06352 1.07433 D12 -1.04807 0.00201 -0.00187 0.00310 0.00050 -1.04757 D13 -0.97278 -0.00197 -0.02412 -0.03199 -0.05633 -1.02912 D14 3.12447 0.00085 0.00758 0.00024 0.00770 3.13217 D15 -3.09172 -0.00225 -0.03509 -0.03318 -0.06757 3.12389 D16 1.00553 0.00056 -0.00340 -0.00095 -0.00354 1.00199 D17 0.75763 -0.00308 0.05805 0.00576 0.06125 0.81888 D18 -2.41760 -0.00192 0.05340 0.01398 0.06566 -2.35194 D19 3.08521 -0.00070 -0.01567 -0.00339 -0.01999 3.06522 D20 -0.09002 0.00045 -0.02032 0.00484 -0.01558 -0.10560 D21 -1.15920 0.00041 0.00115 0.00701 0.00690 -1.15230 D22 1.94876 0.00156 -0.00350 0.01523 0.01131 1.96006 D23 -3.06614 0.00007 -0.02198 -0.00554 -0.02601 -3.09215 D24 -0.02862 0.00142 -0.00498 0.02103 0.01810 -0.01052 D25 -1.07007 -0.00128 0.01111 -0.00252 0.00763 -1.06244 D26 1.96745 0.00008 0.02811 0.02405 0.05175 2.01920 D27 0.90098 -0.00192 0.06135 0.00073 0.05856 0.95954 D28 -2.34469 -0.00057 0.07835 0.02731 0.10267 -2.24201 D29 0.89745 -0.00212 -0.00077 -0.00272 -0.00342 0.89403 D30 3.03510 -0.00032 -0.00538 0.00224 -0.00321 3.03189 D31 -1.15270 0.00007 0.00357 0.00638 0.00978 -1.14292 D32 -0.93408 0.00318 -0.06503 -0.00174 -0.06355 -0.99763 D33 2.23920 0.00191 -0.06335 -0.01093 -0.07191 2.16729 D34 3.02738 0.00036 0.02274 0.00366 0.02641 3.05380 D35 -0.08252 -0.00090 0.02443 -0.00554 0.01806 -0.06447 D36 1.07943 0.00223 -0.01828 0.00021 -0.01716 1.06227 D37 -2.03047 0.00096 -0.01659 -0.00898 -0.02552 -2.05599 D38 0.10806 0.00040 0.00115 0.00031 0.00159 0.10966 D39 -1.78637 -0.00164 0.01531 -0.01625 -0.00133 -1.78771 D40 0.11050 0.00065 0.00620 0.00234 0.00834 0.11884 D41 -2.99680 -0.00054 0.01094 -0.00609 0.00380 -2.99300 D42 -3.06434 0.00204 0.00436 0.01219 0.01720 -3.04714 D43 0.11155 0.00084 0.00910 0.00376 0.01266 0.12421 D44 3.12508 0.00102 -0.00028 0.00412 0.00431 3.12939 D45 -0.03023 0.00116 -0.00591 0.01743 0.01200 -0.01823 D46 0.02002 -0.00050 0.00198 -0.00666 -0.00516 0.01486 D47 -3.13529 -0.00036 -0.00364 0.00665 0.00253 -3.13276 D48 -3.10637 -0.00096 0.00369 -0.00994 -0.00668 -3.11305 D49 0.04615 -0.00088 0.00517 -0.01149 -0.00674 0.03941 D50 -0.00240 0.00031 -0.00171 -0.00078 -0.00207 -0.00447 D51 -3.13306 0.00039 -0.00023 -0.00233 -0.00214 -3.13520 Item Value Threshold Converged? Maximum Force 0.020183 0.000450 NO RMS Force 0.004423 0.000300 NO Maximum Displacement 0.143511 0.001800 NO RMS Displacement 0.041628 0.001200 NO Predicted change in Energy=-5.773511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582030 -0.319193 1.622245 2 6 0 -0.466023 0.861499 0.732596 3 6 0 0.343114 -1.367868 -0.322663 4 6 0 -0.156699 -1.494223 1.086497 5 1 0 -1.041206 -0.218519 2.594325 6 1 0 -0.209050 -2.454281 1.562473 7 1 0 0.644498 -2.327413 -0.782065 8 1 0 -0.850234 1.783392 1.197512 9 16 0 -1.558241 0.449870 -0.766495 10 8 0 -2.889317 0.303361 -0.203028 11 8 0 -0.708366 -0.892485 -1.172931 12 6 0 1.434131 -0.299580 -0.340536 13 6 0 0.919763 0.993062 0.181467 14 6 0 2.661326 -0.533187 -0.799240 15 6 0 1.584578 2.149944 0.139679 16 1 0 3.439393 0.218164 -0.827236 17 1 0 2.985921 -1.492771 -1.176999 18 1 0 2.573686 2.255074 -0.279709 19 1 0 1.192284 3.076788 0.531031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482892 0.000000 3 C 2.395470 2.595833 0.000000 4 C 1.359642 2.402156 1.500503 0.000000 5 H 1.079776 2.227849 3.427268 2.164098 0.000000 6 H 2.168245 3.427700 2.244753 1.072849 2.599199 7 H 3.364227 3.700893 1.105716 2.197190 4.323083 8 H 2.161757 1.101658 3.696681 3.352025 2.448510 9 S 2.692680 1.899908 2.667641 3.029422 3.465426 10 O 3.007120 2.656928 3.640869 3.515876 3.393090 11 O 2.856157 2.601196 1.433371 2.402382 3.841514 12 C 2.813858 2.471902 1.527048 2.448332 3.840217 13 C 2.460333 1.497148 2.482068 2.857347 3.336947 14 C 4.053238 3.751263 2.509567 3.524323 5.032300 15 C 3.604002 2.493311 3.758989 4.148308 4.304607 16 H 4.739257 4.254319 3.515258 4.418882 5.654515 17 H 4.684371 4.594024 2.780274 3.872915 5.662540 18 H 4.494756 3.493800 4.254763 4.835158 5.238910 19 H 3.983921 2.774547 4.604873 4.798170 4.483827 6 7 8 9 10 6 H 0.000000 7 H 2.498299 0.000000 8 H 4.301416 4.801215 0.000000 9 S 3.959608 3.544800 2.477272 0.000000 10 O 4.231479 4.443434 2.882683 1.452832 0.000000 11 O 3.189194 2.010481 3.577631 1.639938 2.669702 12 C 3.311226 2.220489 3.452924 3.114066 4.367453 13 C 3.881439 3.468388 2.188575 2.708172 3.890066 14 C 4.184178 2.699469 4.656673 4.332692 5.644902 15 C 5.142016 4.666914 2.679866 3.686287 4.852118 16 H 5.115057 3.780666 4.995042 5.003371 6.359989 17 H 4.317065 2.516914 5.575628 4.959010 6.220380 18 H 5.771939 4.997331 3.758710 4.535256 5.801678 19 H 5.798304 5.588351 2.507778 4.018664 4.989009 11 12 13 14 15 11 O 0.000000 12 C 2.373754 0.000000 13 C 2.835575 1.485929 0.000000 14 C 3.409334 1.330785 2.514809 0.000000 15 C 4.029505 2.500682 1.334954 3.039762 0.000000 16 H 4.307777 2.127443 2.822496 1.081989 2.847287 17 H 3.742741 2.128715 3.506252 1.081141 4.119075 18 H 4.634311 2.797954 2.130920 2.837604 1.079479 19 H 4.719225 3.495423 2.130347 4.118206 1.079856 16 17 18 19 16 H 0.000000 17 H 1.804236 0.000000 18 H 2.279965 3.875747 0.000000 19 H 3.881510 5.197631 1.800218 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 -0.514802 -0.165651 1.711942 2 6 0 -0.346889 0.912091 0.707329 3 6 0 0.434873 -1.432839 -0.085454 4 6 0 -0.104431 -1.399414 1.314383 5 1 0 -0.996567 0.046619 2.654683 6 1 0 -0.192566 -2.302701 1.886493 7 1 0 0.724640 -2.441662 -0.433188 8 1 0 -0.720492 1.885842 1.062124 9 16 0 -1.409376 0.368583 -0.770971 10 8 0 -2.757863 0.310857 -0.233409 11 8 0 -0.582183 -1.027063 -1.010385 12 6 0 1.551711 -0.396086 -0.183902 13 6 0 1.055587 0.955078 0.185153 14 6 0 2.784383 -0.703017 -0.580515 15 6 0 1.749278 2.086566 0.041525 16 1 0 3.581006 0.024300 -0.664785 17 1 0 3.095218 -1.703787 -0.846422 18 1 0 2.751251 2.125672 -0.358220 19 1 0 1.369636 3.057672 0.322442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6837609 0.9724125 0.8600173 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6509440832 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009520 -0.000437 0.002050 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.310025627242E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-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 0.003034631 -0.021185445 -0.006500123 2 6 -0.005365069 0.009779037 0.003524705 3 6 0.011786294 -0.010012531 0.006466014 4 6 -0.010389626 0.017743578 0.008128280 5 1 0.000427184 0.001115075 0.001660572 6 1 0.001034604 -0.002121935 0.001002989 7 1 0.000051605 -0.001699901 -0.002319897 8 1 0.000211886 0.003083791 0.001282323 9 16 -0.000192934 0.015575347 0.007641310 10 8 -0.001338854 -0.003583776 -0.000834538 11 8 -0.003412003 -0.012323641 -0.013495048 12 6 -0.001936872 0.003163935 -0.003099113 13 6 0.003016483 -0.000910037 -0.004412260 14 6 0.002488569 0.000205503 0.000256037 15 6 -0.000081881 0.001204152 0.000829941 16 1 0.000196921 -0.000227918 0.000239540 17 1 -0.000076779 0.000023523 -0.000219320 18 1 0.000527040 -0.000084497 0.000108866 19 1 0.000018801 0.000255740 -0.000260279 ------------------------------------------------------------------- Cartesian Forces: Max 0.021185445 RMS 0.006157299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013673325 RMS 0.002861845 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.43D-03 DEPred=-5.77D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 2.4000D+00 1.2022D+00 Trust test= 9.41D-01 RLast= 4.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01140 0.01427 0.01685 0.02059 0.02219 Eigenvalues --- 0.02646 0.02864 0.02865 0.02886 0.02888 Eigenvalues --- 0.02903 0.03912 0.05433 0.05652 0.06701 Eigenvalues --- 0.07543 0.08223 0.10732 0.11513 0.12341 Eigenvalues --- 0.13256 0.15710 0.15908 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16340 0.19130 0.20697 Eigenvalues --- 0.24946 0.25019 0.26319 0.30696 0.31398 Eigenvalues --- 0.34294 0.34506 0.34634 0.34983 0.35607 Eigenvalues --- 0.35855 0.35897 0.36081 0.36084 0.37897 Eigenvalues --- 0.45356 0.56919 0.57073 0.59789 0.66572 Eigenvalues --- 1.05381 RFO step: Lambda=-3.31589910D-03 EMin= 1.13969904D-02 Quartic linear search produced a step of 0.05726. Iteration 1 RMS(Cart)= 0.01539447 RMS(Int)= 0.00031546 Iteration 2 RMS(Cart)= 0.00033955 RMS(Int)= 0.00013553 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00013553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80226 0.00735 0.00250 0.01623 0.01865 2.82091 R2 2.56935 -0.01169 -0.00119 -0.02575 -0.02691 2.54244 R3 2.04048 0.00142 -0.00050 0.00242 0.00192 2.04240 R4 2.08183 0.00305 0.00093 0.01008 0.01102 2.09285 R5 3.59031 -0.00168 -0.00990 -0.02119 -0.03121 3.55910 R6 2.82920 0.00508 0.00102 0.01421 0.01527 2.84447 R7 2.83554 0.00615 0.00289 0.01516 0.01816 2.85370 R8 2.08950 0.00245 0.00081 0.00805 0.00885 2.09835 R9 2.70868 0.00971 -0.00890 0.02987 0.02107 2.72975 R10 2.88570 0.00446 0.00161 0.01280 0.01440 2.90011 R11 2.02739 0.00229 -0.00041 0.00499 0.00458 2.03197 R12 2.74546 0.00126 0.00061 0.00243 0.00304 2.74850 R13 3.09903 0.01367 0.00527 0.03018 0.03542 3.13445 R14 2.80800 0.00291 0.00016 0.00600 0.00619 2.81419 R15 2.51482 0.00231 -0.00034 0.00301 0.00267 2.51749 R16 2.52270 0.00140 -0.00040 0.00150 0.00110 2.52380 R17 2.04466 -0.00002 -0.00002 -0.00011 -0.00012 2.04454 R18 2.04306 0.00003 -0.00003 0.00003 0.00001 2.04307 R19 2.03992 0.00043 0.00001 0.00124 0.00125 2.04117 R20 2.04063 0.00012 0.00000 0.00032 0.00032 2.04095 A1 2.01222 0.00298 -0.00101 0.01201 0.01084 2.02306 A2 2.09340 -0.00225 0.00027 -0.01099 -0.01083 2.08257 A3 2.17528 -0.00063 0.00088 0.00061 0.00140 2.17668 A4 1.96689 0.00200 -0.00143 0.01074 0.00933 1.97622 A5 1.82957 -0.00148 0.00217 -0.01759 -0.01548 1.81409 A6 1.94253 -0.00144 -0.00197 0.00053 -0.00172 1.94081 A7 1.88998 0.00056 0.00019 0.01963 0.01992 1.90991 A8 1.98737 0.00063 -0.00076 0.00074 -0.00005 1.98733 A9 1.83454 -0.00058 0.00266 -0.01695 -0.01445 1.82009 A10 1.99095 0.00261 -0.00142 0.01376 0.01218 2.00313 A11 1.91842 -0.00070 0.00220 -0.01305 -0.01075 1.90767 A12 1.88377 -0.00150 -0.00278 0.00207 -0.00106 1.88271 A13 1.81450 -0.00110 0.00103 0.00014 0.00116 1.81566 A14 1.99050 0.00105 -0.00081 0.00794 0.00702 1.99752 A15 1.85996 -0.00060 0.00270 -0.01410 -0.01131 1.84864 A16 1.98392 0.00369 -0.00045 0.01789 0.01739 2.00132 A17 2.19356 -0.00128 0.00065 -0.00418 -0.00378 2.18978 A18 2.10396 -0.00232 -0.00001 -0.01198 -0.01224 2.09172 A19 1.81577 0.00124 0.00078 0.01275 0.01416 1.82993 A20 1.64584 0.00400 0.00043 0.02975 0.03019 1.67602 A21 2.08103 -0.00408 -0.00378 -0.04025 -0.04436 2.03667 A22 2.09974 -0.00685 -0.00130 -0.02608 -0.02720 2.07254 A23 1.93601 0.00157 -0.00064 0.01004 0.00925 1.94526 A24 2.14132 -0.00011 0.00050 -0.00202 -0.00161 2.13972 A25 2.20559 -0.00143 0.00015 -0.00745 -0.00738 2.19820 A26 1.95334 0.00015 -0.00082 0.00801 0.00715 1.96049 A27 2.15153 -0.00052 0.00049 -0.00570 -0.00527 2.14627 A28 2.17791 0.00041 0.00034 -0.00183 -0.00154 2.17636 A29 2.15334 0.00026 -0.00004 0.00156 0.00152 2.15486 A30 2.15688 -0.00015 -0.00001 -0.00104 -0.00105 2.15583 A31 1.97295 -0.00011 0.00005 -0.00053 -0.00048 1.97247 A32 2.15661 -0.00023 -0.00017 -0.00170 -0.00188 2.15473 A33 2.15502 0.00033 0.00009 0.00216 0.00225 2.15727 A34 1.97152 -0.00010 0.00008 -0.00046 -0.00038 1.97114 D1 3.11121 0.00096 0.00020 0.01010 0.01028 3.12149 D2 1.05955 0.00016 -0.00066 -0.00830 -0.00895 1.05060 D3 -0.91475 0.00228 -0.00407 0.02066 0.01669 -0.89806 D4 0.03883 -0.00042 -0.00159 -0.01462 -0.01619 0.02264 D5 -2.01283 -0.00123 -0.00245 -0.03302 -0.03542 -2.04825 D6 2.29605 0.00090 -0.00586 -0.00406 -0.00978 2.28627 D7 -0.00844 0.00014 0.00019 0.00574 0.00595 -0.00249 D8 -3.08646 -0.00145 -0.00244 -0.02544 -0.02803 -3.11448 D9 3.06026 0.00154 0.00203 0.03129 0.03351 3.09377 D10 -0.01776 -0.00005 -0.00060 0.00011 -0.00047 -0.01822 D11 1.07433 -0.00030 -0.00364 -0.02232 -0.02590 1.04843 D12 -1.04757 0.00236 0.00003 0.00710 0.00701 -1.04055 D13 -1.02912 -0.00212 -0.00323 -0.03522 -0.03831 -1.06743 D14 3.13217 0.00055 0.00044 -0.00579 -0.00539 3.12678 D15 3.12389 -0.00283 -0.00387 -0.03693 -0.04049 3.08340 D16 1.00199 -0.00017 -0.00020 -0.00751 -0.00758 0.99442 D17 0.81888 -0.00377 0.00351 -0.02605 -0.02255 0.79632 D18 -2.35194 -0.00225 0.00376 -0.00870 -0.00497 -2.35691 D19 3.06522 -0.00173 -0.00114 -0.01006 -0.01114 3.05409 D20 -0.10560 -0.00021 -0.00089 0.00730 0.00645 -0.09915 D21 -1.15230 -0.00108 0.00039 0.00335 0.00378 -1.14852 D22 1.96006 0.00044 0.00065 0.02070 0.02137 1.98143 D23 -3.09215 -0.00062 -0.00149 -0.00605 -0.00750 -3.09965 D24 -0.01052 0.00090 0.00104 0.02359 0.02466 0.01414 D25 -1.06244 -0.00085 0.00044 -0.00612 -0.00581 -1.06824 D26 2.01920 0.00068 0.00296 0.02352 0.02636 2.04555 D27 0.95954 -0.00277 0.00335 -0.02874 -0.02544 0.93410 D28 -2.24201 -0.00124 0.00588 0.00090 0.00673 -2.23528 D29 0.89403 -0.00208 -0.00020 -0.01098 -0.01101 0.88302 D30 3.03189 0.00000 -0.00018 -0.00143 -0.00155 3.03033 D31 -1.14292 0.00038 0.00056 0.00113 0.00176 -1.14116 D32 -0.99763 0.00394 -0.00364 0.02887 0.02525 -0.97238 D33 2.16729 0.00232 -0.00412 0.00374 -0.00048 2.16681 D34 3.05380 0.00089 0.00151 0.00284 0.00440 3.05820 D35 -0.06447 -0.00072 0.00103 -0.02228 -0.02133 -0.08579 D36 1.06227 0.00205 -0.00098 0.00727 0.00640 1.06867 D37 -2.05599 0.00043 -0.00146 -0.01785 -0.01933 -2.07532 D38 0.10966 -0.00005 0.00009 0.00365 0.00367 0.11332 D39 -1.78771 -0.00287 -0.00008 -0.01887 -0.01829 -1.80600 D40 0.11884 0.00005 0.00048 0.00125 0.00171 0.12055 D41 -2.99300 -0.00147 0.00022 -0.01634 -0.01616 -3.00916 D42 -3.04714 0.00177 0.00098 0.02762 0.02859 -3.01854 D43 0.12421 0.00024 0.00072 0.01003 0.01072 0.13493 D44 3.12939 0.00125 0.00025 0.02265 0.02284 -3.13096 D45 -0.01823 0.00116 0.00069 0.01987 0.02050 0.00227 D46 0.01486 -0.00067 -0.00030 -0.00675 -0.00698 0.00788 D47 -3.13276 -0.00076 0.00014 -0.00953 -0.00932 3.14111 D48 -3.11305 -0.00113 -0.00038 -0.01773 -0.01807 -3.13111 D49 0.03941 -0.00109 -0.00039 -0.01684 -0.01718 0.02222 D50 -0.00447 0.00058 -0.00012 0.00202 0.00185 -0.00262 D51 -3.13520 0.00062 -0.00012 0.00291 0.00274 -3.13247 Item Value Threshold Converged? Maximum Force 0.013673 0.000450 NO RMS Force 0.002862 0.000300 NO Maximum Displacement 0.079881 0.001800 NO RMS Displacement 0.015386 0.001200 NO Predicted change in Energy=-1.730328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591537 -0.324321 1.617072 2 6 0 -0.472310 0.877214 0.739329 3 6 0 0.340631 -1.380371 -0.332852 4 6 0 -0.177354 -1.487014 1.081629 5 1 0 -1.029654 -0.220654 2.599629 6 1 0 -0.215839 -2.445960 1.566559 7 1 0 0.643822 -2.345213 -0.791269 8 1 0 -0.843999 1.805113 1.216174 9 16 0 -1.550820 0.461613 -0.747704 10 8 0 -2.882353 0.261090 -0.197967 11 8 0 -0.715791 -0.900516 -1.193290 12 6 0 1.427245 -0.296884 -0.356039 13 6 0 0.915382 0.999240 0.169125 14 6 0 2.662963 -0.529048 -0.796326 15 6 0 1.588314 2.152342 0.134888 16 1 0 3.442223 0.221368 -0.810083 17 1 0 2.993296 -1.488333 -1.169857 18 1 0 2.580401 2.250735 -0.280784 19 1 0 1.202906 3.081233 0.528689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492761 0.000000 3 C 2.405490 2.628143 0.000000 4 C 1.345400 2.407019 1.510112 0.000000 5 H 1.080792 2.230843 3.438324 2.152767 0.000000 6 H 2.155238 3.434177 2.247865 1.075275 2.584863 7 H 3.377902 3.737983 1.110401 2.217788 4.337334 8 H 2.181501 1.107488 3.734988 3.361639 2.460111 9 S 2.670221 1.883394 2.672563 3.004998 3.455682 10 O 2.980757 2.658278 3.619422 3.465581 3.389855 11 O 2.871511 2.637162 1.444521 2.410218 3.866130 12 C 2.823013 2.487297 1.534671 2.461308 3.844234 13 C 2.473696 1.505228 2.498974 2.864995 3.343450 14 C 4.056868 3.763741 2.516503 3.537205 5.026235 15 C 3.616972 2.497493 3.775653 4.154373 4.308110 16 H 4.739207 4.260795 3.523236 4.427017 5.640851 17 H 4.687529 4.609906 2.783679 3.888729 5.656869 18 H 4.504883 3.499462 4.266640 4.840677 5.238038 19 H 4.000301 2.776404 4.625115 4.804138 4.491723 6 7 8 9 10 6 H 0.000000 7 H 2.511677 0.000000 8 H 4.311493 4.844444 0.000000 9 S 3.948666 3.563232 2.482217 0.000000 10 O 4.189507 4.424786 2.922104 1.454442 0.000000 11 O 3.202361 2.024183 3.625242 1.658679 2.652167 12 C 3.318830 2.235806 3.471137 3.097998 4.348443 13 C 3.886114 3.490196 2.200264 2.685474 3.886183 14 C 4.188708 2.715771 4.668752 4.328942 5.633195 15 C 5.142862 4.688051 2.684380 3.673104 4.865644 16 H 5.113167 3.797201 4.998566 4.999208 6.354253 17 H 4.324762 2.529348 5.591490 4.962811 6.207118 18 H 5.769798 5.013349 3.763772 4.526142 5.814399 19 H 5.799989 5.612591 2.508174 4.009313 5.017029 11 12 13 14 15 11 O 0.000000 12 C 2.378648 0.000000 13 C 2.850609 1.489207 0.000000 14 C 3.422214 1.332198 2.514319 0.000000 15 C 4.048814 2.503129 1.335535 3.035108 0.000000 16 H 4.323720 2.129525 2.819372 1.081923 2.838768 17 H 3.755450 2.129405 3.506939 1.081144 4.114711 18 H 4.650584 2.797462 2.130950 2.828390 1.080139 19 H 4.743515 3.499249 2.132288 4.113582 1.080027 16 17 18 19 16 H 0.000000 17 H 1.803898 0.000000 18 H 2.267427 3.865431 0.000000 19 H 3.871134 5.193408 1.800685 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 -0.535971 -0.146444 1.705658 2 6 0 -0.346939 0.940563 0.700163 3 6 0 0.419653 -1.450665 -0.075403 4 6 0 -0.146183 -1.375876 1.322694 5 1 0 -1.000994 0.084406 2.653588 6 1 0 -0.233630 -2.270257 1.913161 7 1 0 0.703091 -2.471262 -0.408620 8 1 0 -0.700679 1.928769 1.053500 9 16 0 -1.391872 0.388763 -0.766400 10 8 0 -2.746328 0.295215 -0.244771 11 8 0 -0.591552 -1.041352 -1.022277 12 6 0 1.543849 -0.411697 -0.184684 13 6 0 1.061502 0.952052 0.169246 14 6 0 2.783940 -0.731968 -0.551228 15 6 0 1.775273 2.071764 0.026315 16 1 0 3.589126 -0.012953 -0.623684 17 1 0 3.092003 -1.738028 -0.799855 18 1 0 2.782840 2.090117 -0.362496 19 1 0 1.410488 3.051727 0.296613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6798099 0.9750421 0.8597521 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.3233641061 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.004644 0.002614 0.004503 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331603061387E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001225607 -0.002572449 -0.001941207 2 6 -0.000443390 0.003731283 0.003300201 3 6 0.005746045 -0.002077790 0.004686574 4 6 -0.000732428 0.003790643 -0.002289395 5 1 -0.000505882 0.001207425 0.001307908 6 1 0.000245289 -0.002173458 0.000088290 7 1 -0.000912761 0.001686361 -0.000067862 8 1 0.001260117 -0.000632505 -0.000125282 9 16 -0.002623200 0.011843184 0.001472868 10 8 -0.001082306 -0.002820505 -0.000433846 11 8 0.001313095 -0.009890869 -0.004913517 12 6 -0.003600017 0.000439541 -0.000367825 13 6 0.000501301 -0.002670544 -0.001355648 14 6 0.000154208 0.000110487 0.000743477 15 6 -0.000531808 0.000048548 0.000576278 16 1 -0.000064370 -0.000087384 -0.000132748 17 1 -0.000117488 0.000027119 -0.000214843 18 1 0.000161796 0.000042127 -0.000144071 19 1 0.000006192 -0.000001213 -0.000189350 ------------------------------------------------------------------- Cartesian Forces: Max 0.011843184 RMS 0.002767155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009083816 RMS 0.001254653 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -2.16D-03 DEPred=-1.73D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 2.4000D+00 4.9324D-01 Trust test= 1.25D+00 RLast= 1.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01135 0.01430 0.01690 0.02020 0.02232 Eigenvalues --- 0.02645 0.02858 0.02867 0.02870 0.02881 Eigenvalues --- 0.02894 0.03779 0.05137 0.05501 0.06571 Eigenvalues --- 0.07138 0.07914 0.10614 0.11108 0.12320 Eigenvalues --- 0.12617 0.15769 0.15974 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16735 0.19662 0.20796 Eigenvalues --- 0.24953 0.25028 0.26409 0.31289 0.31501 Eigenvalues --- 0.34488 0.34579 0.34721 0.35394 0.35851 Eigenvalues --- 0.35897 0.36049 0.36080 0.36122 0.37975 Eigenvalues --- 0.42577 0.56200 0.57022 0.61701 0.69336 Eigenvalues --- 1.05395 RFO step: Lambda=-7.12330540D-04 EMin= 1.13502891D-02 Quartic linear search produced a step of 0.38777. Iteration 1 RMS(Cart)= 0.01370790 RMS(Int)= 0.00035373 Iteration 2 RMS(Cart)= 0.00034708 RMS(Int)= 0.00008951 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00008951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82091 0.00040 0.00723 0.00475 0.01193 2.83284 R2 2.54244 0.00009 -0.01044 0.00148 -0.00896 2.53348 R3 2.04240 0.00151 0.00074 0.00435 0.00510 2.04750 R4 2.09285 -0.00101 0.00427 -0.00340 0.00088 2.09372 R5 3.55910 0.00143 -0.01210 -0.00128 -0.01348 3.54562 R6 2.84447 -0.00038 0.00592 -0.00180 0.00414 2.84861 R7 2.85370 -0.00165 0.00704 -0.00111 0.00598 2.85968 R8 2.09835 -0.00169 0.00343 -0.00611 -0.00268 2.09567 R9 2.72975 0.00219 0.00817 -0.01305 -0.00479 2.72496 R10 2.90011 -0.00197 0.00559 -0.00861 -0.00303 2.89707 R11 2.03197 0.00197 0.00178 0.00573 0.00751 2.03948 R12 2.74850 0.00122 0.00118 0.00278 0.00396 2.75246 R13 3.13445 0.00908 0.01373 0.02549 0.03922 3.17367 R14 2.81419 -0.00063 0.00240 -0.00741 -0.00499 2.80921 R15 2.51749 -0.00017 0.00104 -0.00141 -0.00038 2.51711 R16 2.52380 -0.00011 0.00043 -0.00119 -0.00076 2.52304 R17 2.04454 -0.00011 -0.00005 -0.00036 -0.00041 2.04413 R18 2.04307 0.00001 0.00000 0.00004 0.00005 2.04311 R19 2.04117 0.00021 0.00048 0.00061 0.00109 2.04226 R20 2.04095 -0.00007 0.00013 -0.00030 -0.00018 2.04078 A1 2.02306 0.00054 0.00420 -0.00113 0.00301 2.02606 A2 2.08257 -0.00134 -0.00420 -0.00807 -0.01233 2.07025 A3 2.17668 0.00082 0.00054 0.00924 0.00972 2.18641 A4 1.97622 0.00044 0.00362 -0.00034 0.00321 1.97943 A5 1.81409 0.00057 -0.00600 0.00592 -0.00020 1.81389 A6 1.94081 -0.00125 -0.00067 -0.00794 -0.00865 1.93216 A7 1.90991 0.00003 0.00773 0.01051 0.01828 1.92819 A8 1.98733 0.00072 -0.00002 -0.00398 -0.00396 1.98337 A9 1.82009 -0.00058 -0.00560 -0.00268 -0.00844 1.81166 A10 2.00313 0.00060 0.00472 0.00159 0.00628 2.00941 A11 1.90767 0.00085 -0.00417 0.00480 0.00066 1.90833 A12 1.88271 -0.00070 -0.00041 -0.00169 -0.00224 1.88046 A13 1.81566 -0.00112 0.00045 -0.00756 -0.00715 1.80851 A14 1.99752 0.00075 0.00272 0.00039 0.00311 2.00063 A15 1.84864 -0.00042 -0.00439 0.00285 -0.00146 1.84718 A16 2.00132 0.00108 0.00674 0.00150 0.00820 2.00952 A17 2.18978 0.00045 -0.00147 0.00765 0.00601 2.19579 A18 2.09172 -0.00151 -0.00475 -0.00895 -0.01386 2.07785 A19 1.82993 0.00152 0.00549 0.00879 0.01470 1.84464 A20 1.67602 -0.00015 0.01171 0.00066 0.01235 1.68837 A21 2.03667 -0.00226 -0.01720 -0.03887 -0.05620 1.98048 A22 2.07254 -0.00214 -0.01055 -0.00676 -0.01716 2.05538 A23 1.94526 0.00147 0.00359 0.00353 0.00704 1.95230 A24 2.13972 -0.00072 -0.00062 -0.00174 -0.00244 2.13728 A25 2.19820 -0.00075 -0.00286 -0.00180 -0.00473 2.19347 A26 1.96049 0.00050 0.00277 0.00249 0.00529 1.96578 A27 2.14627 -0.00075 -0.00204 -0.00337 -0.00545 2.14081 A28 2.17636 0.00026 -0.00060 0.00083 0.00019 2.17656 A29 2.15486 0.00014 0.00059 0.00083 0.00139 2.15625 A30 2.15583 -0.00013 -0.00041 -0.00085 -0.00128 2.15455 A31 1.97247 0.00000 -0.00019 0.00011 -0.00010 1.97237 A32 2.15473 -0.00003 -0.00073 -0.00025 -0.00099 2.15373 A33 2.15727 0.00007 0.00087 0.00049 0.00135 2.15862 A34 1.97114 -0.00004 -0.00015 -0.00015 -0.00031 1.97083 D1 3.12149 0.00075 0.00399 0.00703 0.01102 3.13251 D2 1.05060 0.00013 -0.00347 -0.00915 -0.01266 1.03794 D3 -0.89806 0.00102 0.00647 -0.00578 0.00073 -0.89734 D4 0.02264 0.00024 -0.00628 0.00575 -0.00047 0.02217 D5 -2.04825 -0.00038 -0.01373 -0.01043 -0.02415 -2.07240 D6 2.28627 0.00052 -0.00379 -0.00706 -0.01076 2.27551 D7 -0.00249 0.00026 0.00231 0.00756 0.00988 0.00739 D8 -3.11448 -0.00042 -0.01087 -0.00013 -0.01121 -3.12570 D9 3.09377 0.00073 0.01299 0.00842 0.02161 3.11538 D10 -0.01822 0.00006 -0.00018 0.00074 0.00052 -0.01771 D11 1.04843 -0.00087 -0.01004 -0.03104 -0.04103 1.00740 D12 -1.04055 0.00119 0.00272 0.00790 0.01063 -1.02992 D13 -1.06743 -0.00172 -0.01486 -0.03927 -0.05411 -1.12153 D14 3.12678 0.00034 -0.00209 -0.00032 -0.00245 3.12433 D15 3.08340 -0.00225 -0.01570 -0.03851 -0.05405 3.02935 D16 0.99442 -0.00019 -0.00294 0.00044 -0.00239 0.99203 D17 0.79632 -0.00104 -0.00875 0.00528 -0.00342 0.79291 D18 -2.35691 -0.00054 -0.00193 0.00123 -0.00068 -2.35759 D19 3.05409 -0.00092 -0.00432 -0.00572 -0.00996 3.04413 D20 -0.09915 -0.00042 0.00250 -0.00976 -0.00722 -0.10637 D21 -1.14852 -0.00087 0.00147 0.00321 0.00470 -1.14382 D22 1.98143 -0.00037 0.00829 -0.00083 0.00744 1.98887 D23 -3.09965 -0.00037 -0.00291 -0.00481 -0.00770 -3.10736 D24 0.01414 0.00030 0.00956 0.00270 0.01220 0.02634 D25 -1.06824 -0.00084 -0.00225 -0.01008 -0.01240 -1.08064 D26 2.04555 -0.00017 0.01022 -0.00256 0.00750 2.05306 D27 0.93410 -0.00127 -0.00986 -0.00514 -0.01497 0.91913 D28 -2.23528 -0.00060 0.00261 0.00237 0.00493 -2.23036 D29 0.88302 -0.00001 -0.00427 0.00713 0.00292 0.88594 D30 3.03033 0.00049 -0.00060 0.00715 0.00654 3.03688 D31 -1.14116 0.00061 0.00068 0.00526 0.00598 -1.13518 D32 -0.97238 0.00100 0.00979 0.00206 0.01181 -0.96057 D33 2.16681 0.00042 -0.00019 -0.00234 -0.00264 2.16418 D34 3.05820 0.00019 0.00171 0.00104 0.00277 3.06097 D35 -0.08579 -0.00039 -0.00827 -0.00336 -0.01168 -0.09747 D36 1.06867 0.00143 0.00248 0.00823 0.01076 1.07943 D37 -2.07532 0.00085 -0.00749 0.00384 -0.00369 -2.07901 D38 0.11332 -0.00041 0.00142 -0.00676 -0.00541 0.10792 D39 -1.80600 -0.00141 -0.00709 -0.00584 -0.01250 -1.81850 D40 0.12055 -0.00009 0.00066 -0.00386 -0.00324 0.11732 D41 -3.00916 -0.00060 -0.00627 0.00030 -0.00600 -3.01516 D42 -3.01854 0.00051 0.01109 0.00072 0.01177 -3.00677 D43 0.13493 0.00000 0.00416 0.00488 0.00901 0.14394 D44 -3.13096 0.00023 0.00885 -0.00333 0.00547 -3.12549 D45 0.00227 0.00053 0.00795 0.01140 0.01929 0.02156 D46 0.00788 -0.00043 -0.00271 -0.00838 -0.01103 -0.00315 D47 3.14111 -0.00013 -0.00361 0.00635 0.00279 -3.13928 D48 -3.13111 -0.00022 -0.00701 0.00629 -0.00067 -3.13179 D49 0.02222 -0.00042 -0.00666 -0.00321 -0.00984 0.01239 D50 -0.00262 0.00034 0.00072 0.00175 0.00243 -0.00019 D51 -3.13247 0.00014 0.00106 -0.00776 -0.00673 -3.13920 Item Value Threshold Converged? Maximum Force 0.009084 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.101460 0.001800 NO RMS Displacement 0.013754 0.001200 NO Predicted change in Energy=-5.460621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592576 -0.321920 1.618144 2 6 0 -0.476161 0.889451 0.742786 3 6 0 0.336534 -1.381236 -0.337760 4 6 0 -0.187819 -1.480413 1.078300 5 1 0 -1.016046 -0.207488 2.608864 6 1 0 -0.215048 -2.445468 1.560696 7 1 0 0.639521 -2.344436 -0.796330 8 1 0 -0.830917 1.819679 1.228976 9 16 0 -1.544514 0.477034 -0.743450 10 8 0 -2.873103 0.207399 -0.210860 11 8 0 -0.714675 -0.908444 -1.204218 12 6 0 1.417836 -0.294701 -0.360529 13 6 0 0.912837 0.999869 0.167627 14 6 0 2.656722 -0.528016 -0.790586 15 6 0 1.590936 2.149591 0.137613 16 1 0 3.436901 0.221183 -0.800863 17 1 0 2.985258 -1.485496 -1.170352 18 1 0 2.583379 2.244213 -0.279589 19 1 0 1.208463 3.080833 0.528451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499075 0.000000 3 C 2.410593 2.642740 0.000000 4 C 1.340659 2.410802 1.513277 0.000000 5 H 1.083489 2.230919 3.448152 2.156137 0.000000 6 H 2.157610 3.443667 2.245210 1.079249 2.597847 7 H 3.382059 3.751221 1.108983 2.223795 4.347735 8 H 2.189682 1.107951 3.750128 3.365544 2.459221 9 S 2.668640 1.876262 2.675088 2.998498 3.462060 10 O 2.970899 2.668326 3.583523 3.423652 3.401711 11 O 2.885246 2.660853 1.441986 2.411350 3.888670 12 C 2.820929 2.491334 1.533065 2.460542 3.840401 13 C 2.473337 1.507420 2.501440 2.862266 3.337355 14 C 4.049986 3.765023 2.513226 3.534290 5.014800 15 C 3.614978 2.495411 3.777067 4.150396 4.296424 16 H 4.731093 4.259283 3.520581 4.423266 5.624832 17 H 4.683002 4.613230 2.778455 3.889072 5.650328 18 H 4.502568 3.498773 4.265627 4.836966 5.225883 19 H 4.001238 2.772373 4.628244 4.801761 4.482144 6 7 8 9 10 6 H 0.000000 7 H 2.509197 0.000000 8 H 4.322130 4.858386 0.000000 9 S 3.951909 3.568404 2.490457 0.000000 10 O 4.152273 4.381001 2.973735 1.456538 0.000000 11 O 3.202626 2.015514 3.657403 1.679431 2.625010 12 C 3.314093 2.235422 3.471890 3.085081 4.322808 13 C 3.883698 3.491173 2.199825 2.672451 3.886464 14 C 4.177584 2.714501 4.664111 4.320038 5.608554 15 C 5.138220 4.687613 2.676806 3.661251 4.880695 16 H 5.101444 3.795756 4.988959 4.988312 6.337543 17 H 4.315336 2.525896 5.589646 4.955059 6.173080 18 H 5.762894 5.010120 3.756782 4.514154 5.824648 19 H 5.799303 5.613581 2.498062 3.997046 5.046026 11 12 13 14 15 11 O 0.000000 12 C 2.374046 0.000000 13 C 2.858743 1.486568 0.000000 14 C 3.417914 1.331999 2.508732 0.000000 15 C 4.058069 2.500534 1.335133 3.027710 0.000000 16 H 4.321382 2.129943 2.813401 1.081705 2.829678 17 H 3.744815 2.128524 3.501736 1.081169 4.107159 18 H 4.655249 2.794839 2.130517 2.819885 1.080719 19 H 4.755516 3.496906 2.132604 4.106228 1.079932 16 17 18 19 16 H 0.000000 17 H 1.803679 0.000000 18 H 2.256740 3.855606 0.000000 19 H 3.861426 5.185971 1.800904 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 -0.537441 -0.120801 1.709031 2 6 0 -0.339968 0.964701 0.694184 3 6 0 0.400478 -1.455755 -0.065558 4 6 0 -0.169873 -1.353854 1.332414 5 1 0 -0.984646 0.135030 2.662187 6 1 0 -0.255360 -2.248443 1.930060 7 1 0 0.672885 -2.480784 -0.389518 8 1 0 -0.666393 1.962674 1.047814 9 16 0 -1.381143 0.412802 -0.765858 10 8 0 -2.735926 0.267672 -0.251070 11 8 0 -0.601808 -1.052855 -1.020763 12 6 0 1.530284 -0.426448 -0.185364 13 6 0 1.069161 0.944154 0.159163 14 6 0 2.769556 -0.763185 -0.538968 15 6 0 1.799453 2.051864 0.010057 16 1 0 3.582969 -0.054193 -0.614980 17 1 0 3.065384 -1.773668 -0.784600 18 1 0 2.807181 2.051986 -0.380373 19 1 0 1.448244 3.039970 0.268033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6777877 0.9787509 0.8625362 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.3837505975 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.004533 0.000305 0.004372 Ang= 0.72 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) = -0.338151152534E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393540 0.004377340 -0.000199083 2 6 0.001329022 -0.000810126 0.003332877 3 6 0.002572787 0.000154098 0.004296821 4 6 0.002599119 -0.002140625 -0.003711802 5 1 -0.000319556 0.000233319 -0.000065675 6 1 -0.000490596 -0.000405612 -0.000255319 7 1 -0.000271476 0.000765438 0.000530591 8 1 0.000595566 -0.001606793 -0.000683996 9 16 -0.003066343 0.006096531 0.000054393 10 8 -0.000284614 -0.001046889 -0.000570415 11 8 -0.000693230 -0.004433728 -0.002758039 12 6 -0.001592962 -0.000641779 0.000948200 13 6 -0.000891883 -0.001272765 -0.000235732 14 6 0.000591488 0.000031350 -0.000693092 15 6 -0.000006408 0.000848181 -0.000236594 16 1 0.000047375 -0.000055967 -0.000007136 17 1 0.000094134 -0.000124822 0.000097017 18 1 0.000059446 0.000084073 0.000049077 19 1 0.000121672 -0.000051226 0.000107904 ------------------------------------------------------------------- Cartesian Forces: Max 0.006096531 RMS 0.001736664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004351151 RMS 0.000837081 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.55D-04 DEPred=-5.46D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.4000D+00 4.1529D-01 Trust test= 1.20D+00 RLast= 1.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01135 0.01441 0.01703 0.02163 0.02229 Eigenvalues --- 0.02640 0.02854 0.02866 0.02871 0.02889 Eigenvalues --- 0.02915 0.03575 0.04510 0.05544 0.06515 Eigenvalues --- 0.06753 0.07811 0.10946 0.11107 0.12160 Eigenvalues --- 0.12597 0.15929 0.15994 0.16000 0.16000 Eigenvalues --- 0.16001 0.16016 0.16727 0.20226 0.20823 Eigenvalues --- 0.24956 0.25021 0.26404 0.31210 0.31535 Eigenvalues --- 0.34465 0.34642 0.34801 0.35297 0.35852 Eigenvalues --- 0.35899 0.36030 0.36073 0.36106 0.37906 Eigenvalues --- 0.41802 0.56177 0.57033 0.61399 0.70609 Eigenvalues --- 1.05390 RFO step: Lambda=-2.10241820D-04 EMin= 1.13484496D-02 Quartic linear search produced a step of 0.25931. Iteration 1 RMS(Cart)= 0.00567235 RMS(Int)= 0.00005616 Iteration 2 RMS(Cart)= 0.00005995 RMS(Int)= 0.00001391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83284 -0.00252 0.00309 -0.00496 -0.00186 2.83098 R2 2.53348 0.00294 -0.00232 0.00265 0.00033 2.53381 R3 2.04750 0.00009 0.00132 0.00010 0.00142 2.04892 R4 2.09372 -0.00184 0.00023 -0.00468 -0.00445 2.08927 R5 3.54562 0.00191 -0.00349 0.00880 0.00529 3.55091 R6 2.84861 -0.00052 0.00107 -0.00028 0.00079 2.84940 R7 2.85968 -0.00304 0.00155 -0.00623 -0.00468 2.85500 R8 2.09567 -0.00096 -0.00069 -0.00170 -0.00240 2.09327 R9 2.72496 0.00265 -0.00124 0.01201 0.01078 2.73574 R10 2.89707 -0.00115 -0.00079 -0.00172 -0.00251 2.89457 R11 2.03948 0.00026 0.00195 0.00062 0.00257 2.04205 R12 2.75246 0.00024 0.00103 -0.00006 0.00097 2.75343 R13 3.17367 0.00435 0.01017 0.00487 0.01504 3.18870 R14 2.80921 0.00017 -0.00129 0.00038 -0.00091 2.80830 R15 2.51711 0.00090 -0.00010 0.00236 0.00226 2.51937 R16 2.52304 0.00085 -0.00020 0.00196 0.00176 2.52480 R17 2.04413 0.00000 -0.00011 0.00002 -0.00008 2.04404 R18 2.04311 0.00011 0.00001 0.00033 0.00034 2.04346 R19 2.04226 0.00004 0.00028 0.00009 0.00037 2.04263 R20 2.04078 -0.00005 -0.00005 -0.00012 -0.00016 2.04061 A1 2.02606 0.00011 0.00078 0.00085 0.00161 2.02767 A2 2.07025 -0.00035 -0.00320 -0.00108 -0.00428 2.06597 A3 2.18641 0.00024 0.00252 0.00011 0.00263 2.18904 A4 1.97943 -0.00013 0.00083 -0.00014 0.00067 1.98009 A5 1.81389 0.00078 -0.00005 0.00035 0.00029 1.81418 A6 1.93216 -0.00037 -0.00224 0.00459 0.00233 1.93449 A7 1.92819 -0.00069 0.00474 -0.00221 0.00253 1.93072 A8 1.98337 0.00034 -0.00103 0.00127 0.00025 1.98362 A9 1.81166 0.00011 -0.00219 -0.00447 -0.00669 1.80497 A10 2.00941 -0.00021 0.00163 -0.00083 0.00079 2.01020 A11 1.90833 0.00037 0.00017 -0.00284 -0.00267 1.90566 A12 1.88046 0.00002 -0.00058 0.00472 0.00411 1.88457 A13 1.80851 -0.00035 -0.00185 -0.00282 -0.00469 1.80382 A14 2.00063 0.00018 0.00081 0.00129 0.00209 2.00272 A15 1.84718 0.00001 -0.00038 -0.00017 -0.00051 1.84667 A16 2.00952 0.00002 0.00213 -0.00016 0.00195 2.01147 A17 2.19579 0.00019 0.00156 0.00011 0.00165 2.19743 A18 2.07785 -0.00020 -0.00360 -0.00003 -0.00364 2.07421 A19 1.84464 0.00106 0.00381 0.00432 0.00818 1.85282 A20 1.68837 -0.00086 0.00320 -0.00150 0.00168 1.69005 A21 1.98048 -0.00078 -0.01457 -0.00896 -0.02352 1.95696 A22 2.05538 -0.00068 -0.00445 -0.00184 -0.00628 2.04910 A23 1.95230 0.00025 0.00183 -0.00037 0.00144 1.95374 A24 2.13728 -0.00027 -0.00063 -0.00005 -0.00069 2.13659 A25 2.19347 0.00002 -0.00123 0.00050 -0.00073 2.19274 A26 1.96578 0.00026 0.00137 0.00027 0.00164 1.96741 A27 2.14081 -0.00048 -0.00141 -0.00130 -0.00271 2.13810 A28 2.17656 0.00022 0.00005 0.00103 0.00108 2.17764 A29 2.15625 0.00008 0.00036 0.00052 0.00087 2.15712 A30 2.15455 -0.00001 -0.00033 0.00001 -0.00033 2.15422 A31 1.97237 -0.00006 -0.00002 -0.00049 -0.00053 1.97184 A32 2.15373 0.00009 -0.00026 0.00055 0.00028 2.15402 A33 2.15862 0.00001 0.00035 0.00011 0.00045 2.15907 A34 1.97083 -0.00010 -0.00008 -0.00067 -0.00076 1.97007 D1 3.13251 0.00024 0.00286 0.00101 0.00386 3.13637 D2 1.03794 0.00065 -0.00328 0.00354 0.00025 1.03819 D3 -0.89734 0.00028 0.00019 0.00661 0.00680 -0.89053 D4 0.02217 0.00016 -0.00012 0.00501 0.00490 0.02706 D5 -2.07240 0.00057 -0.00626 0.00755 0.00128 -2.07112 D6 2.27551 0.00020 -0.00279 0.01061 0.00784 2.28334 D7 0.00739 0.00013 0.00256 -0.00176 0.00080 0.00818 D8 -3.12570 0.00012 -0.00291 0.00866 0.00571 -3.11998 D9 3.11538 0.00021 0.00560 -0.00609 -0.00046 3.11492 D10 -0.01771 0.00020 0.00013 0.00433 0.00446 -0.01325 D11 1.00740 -0.00062 -0.01064 -0.00543 -0.01605 0.99135 D12 -1.02992 0.00025 0.00276 0.00358 0.00637 -1.02355 D13 -1.12153 -0.00057 -0.01403 -0.00431 -0.01836 -1.13989 D14 3.12433 0.00030 -0.00064 0.00470 0.00406 3.12839 D15 3.02935 -0.00068 -0.01401 -0.00199 -0.01600 3.01335 D16 0.99203 0.00020 -0.00062 0.00701 0.00642 0.99845 D17 0.79291 -0.00020 -0.00089 -0.00623 -0.00711 0.78579 D18 -2.35759 0.00003 -0.00018 -0.00588 -0.00606 -2.36365 D19 3.04413 -0.00041 -0.00258 -0.00137 -0.00394 3.04019 D20 -0.10637 -0.00018 -0.00187 -0.00101 -0.00288 -0.10925 D21 -1.14382 -0.00100 0.00122 -0.00628 -0.00505 -1.14887 D22 1.98887 -0.00077 0.00193 -0.00592 -0.00399 1.98488 D23 -3.10736 -0.00011 -0.00200 0.00292 0.00092 -3.10644 D24 0.02634 -0.00010 0.00316 -0.00674 -0.00360 0.02274 D25 -1.08064 -0.00043 -0.00321 -0.00314 -0.00637 -1.08701 D26 2.05306 -0.00042 0.00195 -0.01281 -0.01089 2.04217 D27 0.91913 -0.00022 -0.00388 -0.00228 -0.00616 0.91297 D28 -2.23036 -0.00021 0.00128 -0.01194 -0.01068 -2.24104 D29 0.88594 0.00040 0.00076 0.00831 0.00905 0.89499 D30 3.03688 0.00014 0.00170 0.00423 0.00591 3.04279 D31 -1.13518 0.00019 0.00155 0.00428 0.00583 -1.12935 D32 -0.96057 0.00009 0.00306 0.00249 0.00556 -0.95501 D33 2.16418 -0.00001 -0.00068 0.00717 0.00648 2.17066 D34 3.06097 0.00021 0.00072 -0.00147 -0.00075 3.06022 D35 -0.09747 0.00011 -0.00303 0.00321 0.00017 -0.09730 D36 1.07943 0.00053 0.00279 0.00140 0.00419 1.08361 D37 -2.07901 0.00043 -0.00096 0.00608 0.00511 -2.07391 D38 0.10792 -0.00039 -0.00140 -0.00792 -0.00932 0.09859 D39 -1.81850 -0.00092 -0.00324 -0.00945 -0.01265 -1.83115 D40 0.11732 -0.00004 -0.00084 0.00132 0.00047 0.11779 D41 -3.01516 -0.00027 -0.00155 0.00097 -0.00059 -3.01575 D42 -3.00677 0.00006 0.00305 -0.00353 -0.00049 -3.00726 D43 0.14394 -0.00017 0.00234 -0.00388 -0.00155 0.14239 D44 -3.12549 0.00007 0.00142 0.00015 0.00156 -3.12393 D45 0.02156 -0.00007 0.00500 -0.00775 -0.00275 0.01880 D46 -0.00315 -0.00004 -0.00286 0.00549 0.00264 -0.00051 D47 -3.13928 -0.00018 0.00072 -0.00241 -0.00168 -3.14097 D48 -3.13179 -0.00017 -0.00017 -0.00357 -0.00374 -3.13553 D49 0.01239 0.00001 -0.00255 0.00511 0.00257 0.01496 D50 -0.00019 0.00008 0.00063 -0.00318 -0.00256 -0.00275 D51 -3.13920 0.00026 -0.00175 0.00551 0.00376 -3.13544 Item Value Threshold Converged? Maximum Force 0.004351 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.027926 0.001800 NO RMS Displacement 0.005683 0.001200 NO Predicted change in Energy=-1.353101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593524 -0.321347 1.620058 2 6 0 -0.473548 0.891850 0.749409 3 6 0 0.339086 -1.382191 -0.332720 4 6 0 -0.189628 -1.479858 1.079174 5 1 0 -1.020810 -0.205046 2.609744 6 1 0 -0.223878 -2.448390 1.557176 7 1 0 0.639837 -2.344810 -0.790916 8 1 0 -0.823568 1.820063 1.237515 9 16 0 -1.540968 0.485724 -0.742752 10 8 0 -2.870150 0.192622 -0.222785 11 8 0 -0.716712 -0.912313 -1.204680 12 6 0 1.417383 -0.294637 -0.359596 13 6 0 0.913600 0.999968 0.168280 14 6 0 2.656052 -0.526906 -0.794518 15 6 0 1.590631 2.151332 0.135709 16 1 0 3.436253 0.222170 -0.807104 17 1 0 2.984718 -1.485153 -1.172752 18 1 0 2.582998 2.246748 -0.282000 19 1 0 1.209755 3.081809 0.529680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498089 0.000000 3 C 2.410082 2.646251 0.000000 4 C 1.340834 2.411298 1.510803 0.000000 5 H 1.084241 2.227896 3.448635 2.158391 0.000000 6 H 2.159839 3.445581 2.241744 1.080607 2.602997 7 H 3.380589 3.753425 1.107713 2.221124 4.347508 8 H 2.187440 1.105594 3.751244 3.363990 2.454176 9 S 2.670559 1.879061 2.681760 3.001508 3.462218 10 O 2.973762 2.679139 3.576496 3.417234 3.406085 11 O 2.888523 2.670693 1.447691 2.411621 3.891341 12 C 2.821965 2.492642 1.531738 2.461157 3.843148 13 C 2.474865 1.507840 2.501150 2.862932 3.339872 14 C 4.053661 3.767091 2.512588 3.537900 5.021146 15 C 3.617729 2.494746 3.777774 4.152709 4.300347 16 H 4.735571 4.261191 3.520151 4.427411 5.632298 17 H 4.685941 4.615674 2.777701 3.892002 5.655989 18 H 4.505910 3.498861 4.266956 4.840233 5.230766 19 H 4.002775 2.770868 4.629157 4.803022 4.483916 6 7 8 9 10 6 H 0.000000 7 H 2.504051 0.000000 8 H 4.322210 4.858214 0.000000 9 S 3.953912 3.573535 2.493307 0.000000 10 O 4.140768 4.368220 2.994919 1.457052 0.000000 11 O 3.198479 2.015805 3.666281 1.687390 2.611953 12 C 3.317590 2.234687 3.470529 3.083441 4.317300 13 C 3.887681 3.490350 2.198538 2.668208 3.888639 14 C 4.185279 2.714757 4.663172 4.317763 5.602099 15 C 5.144944 4.688063 2.674335 3.654156 4.885042 16 H 5.110604 3.795997 4.987966 4.984610 6.333485 17 H 4.321507 2.526515 5.588996 4.954906 6.164159 18 H 5.771087 5.011714 3.754421 4.507837 5.827502 19 H 5.804666 5.613998 2.495483 3.990641 5.055614 11 12 13 14 15 11 O 0.000000 12 C 2.376984 0.000000 13 C 2.863522 1.486086 0.000000 14 C 3.419401 1.333194 2.508877 0.000000 15 C 4.062806 2.501620 1.336065 3.028763 0.000000 16 H 4.323452 2.131476 2.814271 1.081660 2.831410 17 H 3.745631 2.129575 3.501960 1.081350 4.108475 18 H 4.660375 2.797019 2.131690 2.821555 1.080916 19 H 4.761543 3.497757 2.133630 4.107079 1.079846 16 17 18 19 16 H 0.000000 17 H 1.803478 0.000000 18 H 2.258914 3.857707 0.000000 19 H 3.862877 5.187090 1.800541 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 -0.539211 -0.120312 1.711114 2 6 0 -0.335308 0.967848 0.701856 3 6 0 0.397817 -1.457511 -0.061560 4 6 0 -0.176110 -1.354162 1.332158 5 1 0 -0.989171 0.137769 2.663221 6 1 0 -0.271105 -2.252769 1.924775 7 1 0 0.664984 -2.482282 -0.386358 8 1 0 -0.654204 1.964445 1.058843 9 16 0 -1.376962 0.425834 -0.765130 10 8 0 -2.733409 0.259298 -0.259839 11 8 0 -0.608059 -1.054161 -1.021421 12 6 0 1.527734 -0.430722 -0.184901 13 6 0 1.071863 0.940814 0.160821 14 6 0 2.765933 -0.770251 -0.544052 15 6 0 1.804405 2.047911 0.009869 16 1 0 3.581456 -0.063948 -0.621815 17 1 0 3.058841 -1.781918 -0.789113 18 1 0 2.812028 2.046233 -0.381375 19 1 0 1.457569 3.036337 0.272140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6736971 0.9791033 0.8627468 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2892015724 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000439 0.000195 0.001277 Ang= -0.16 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) = -0.339920837665E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509875 0.004117157 0.000293711 2 6 0.001244429 -0.001975728 0.001229814 3 6 -0.000200784 0.001719882 0.001320724 4 6 0.002110067 -0.002560237 -0.002417705 5 1 -0.000143120 -0.000213707 -0.000303274 6 1 -0.000488779 0.000276648 -0.000143935 7 1 0.000044725 0.000296214 0.000295245 8 1 0.000158775 -0.000748760 -0.000364523 9 16 -0.001927222 0.002865927 0.000341270 10 8 0.000052800 -0.000104394 -0.000413733 11 8 0.001004505 -0.002799673 -0.000240293 12 6 -0.000004896 -0.000662435 0.000323650 13 6 -0.000425922 -0.000023201 0.000154659 14 6 -0.000534071 0.000110646 0.000012704 15 6 -0.000118024 -0.000248227 0.000027028 16 1 -0.000101257 0.000006250 -0.000072234 17 1 -0.000026120 -0.000015901 0.000049371 18 1 -0.000132782 0.000024008 -0.000076401 19 1 -0.000002449 -0.000064469 -0.000016078 ------------------------------------------------------------------- Cartesian Forces: Max 0.004117157 RMS 0.001104628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002223337 RMS 0.000494596 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.77D-04 DEPred=-1.35D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 2.4000D+00 1.7720D-01 Trust test= 1.31D+00 RLast= 5.91D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01133 0.01422 0.01699 0.02098 0.02238 Eigenvalues --- 0.02607 0.02822 0.02867 0.02877 0.02891 Eigenvalues --- 0.02928 0.03090 0.04628 0.05576 0.06633 Eigenvalues --- 0.06800 0.07814 0.10745 0.11374 0.12137 Eigenvalues --- 0.12621 0.15947 0.15995 0.16000 0.16000 Eigenvalues --- 0.16002 0.16025 0.16744 0.19396 0.20829 Eigenvalues --- 0.24950 0.25027 0.27153 0.31272 0.31564 Eigenvalues --- 0.34462 0.34560 0.34763 0.35420 0.35850 Eigenvalues --- 0.35895 0.35999 0.36078 0.36118 0.38116 Eigenvalues --- 0.40814 0.51774 0.57024 0.61375 0.65624 Eigenvalues --- 1.05478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.44332107D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46282 -0.46282 Iteration 1 RMS(Cart)= 0.00568194 RMS(Int)= 0.00002863 Iteration 2 RMS(Cart)= 0.00003284 RMS(Int)= 0.00000845 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83098 -0.00213 -0.00086 -0.00297 -0.00383 2.82715 R2 2.53381 0.00217 0.00015 0.00226 0.00242 2.53623 R3 2.04892 -0.00024 0.00066 -0.00070 -0.00005 2.04887 R4 2.08927 -0.00084 -0.00206 -0.00091 -0.00297 2.08630 R5 3.55091 0.00062 0.00245 0.00011 0.00256 3.55347 R6 2.84940 -0.00072 0.00037 -0.00152 -0.00116 2.84825 R7 2.85500 -0.00191 -0.00216 -0.00217 -0.00433 2.85067 R8 2.09327 -0.00037 -0.00111 0.00001 -0.00110 2.09218 R9 2.73574 -0.00029 0.00499 -0.00384 0.00116 2.73690 R10 2.89457 -0.00105 -0.00116 -0.00177 -0.00293 2.89163 R11 2.04205 -0.00030 0.00119 -0.00089 0.00030 2.04235 R12 2.75343 -0.00017 0.00045 -0.00010 0.00035 2.75378 R13 3.18870 0.00222 0.00696 0.00435 0.01131 3.20002 R14 2.80830 -0.00028 -0.00042 -0.00137 -0.00180 2.80649 R15 2.51937 -0.00063 0.00105 -0.00164 -0.00060 2.51878 R16 2.52480 -0.00038 0.00082 -0.00115 -0.00034 2.52446 R17 2.04404 -0.00007 -0.00004 -0.00024 -0.00028 2.04376 R18 2.04346 -0.00001 0.00016 -0.00011 0.00005 2.04350 R19 2.04263 -0.00009 0.00017 -0.00030 -0.00013 2.04251 R20 2.04061 -0.00006 -0.00008 -0.00016 -0.00024 2.04038 A1 2.02767 -0.00013 0.00075 -0.00111 -0.00037 2.02730 A2 2.06597 0.00021 -0.00198 0.00200 0.00002 2.06599 A3 2.18904 -0.00007 0.00122 -0.00097 0.00025 2.18929 A4 1.98009 -0.00019 0.00031 -0.00099 -0.00068 1.97941 A5 1.81418 0.00052 0.00013 0.00266 0.00280 1.81698 A6 1.93449 0.00002 0.00108 0.00212 0.00320 1.93769 A7 1.93072 -0.00047 0.00117 -0.00210 -0.00092 1.92979 A8 1.98362 0.00010 0.00012 -0.00051 -0.00039 1.98323 A9 1.80497 0.00007 -0.00309 -0.00099 -0.00411 1.80086 A10 2.01020 -0.00021 0.00036 -0.00132 -0.00097 2.00923 A11 1.90566 0.00025 -0.00124 0.00025 -0.00102 1.90464 A12 1.88457 0.00012 0.00190 0.00187 0.00378 1.88835 A13 1.80382 -0.00019 -0.00217 -0.00055 -0.00272 1.80111 A14 2.00272 -0.00003 0.00097 -0.00203 -0.00107 2.00165 A15 1.84667 0.00009 -0.00024 0.00206 0.00184 1.84850 A16 2.01147 -0.00022 0.00090 -0.00146 -0.00058 2.01089 A17 2.19743 -0.00008 0.00076 -0.00107 -0.00032 2.19712 A18 2.07421 0.00030 -0.00168 0.00244 0.00075 2.07496 A19 1.85282 0.00057 0.00379 0.00244 0.00623 1.85905 A20 1.69005 -0.00082 0.00078 -0.00207 -0.00133 1.68872 A21 1.95696 0.00000 -0.01088 -0.00143 -0.01229 1.94467 A22 2.04910 0.00000 -0.00291 -0.00062 -0.00356 2.04555 A23 1.95374 0.00004 0.00067 -0.00049 0.00016 1.95390 A24 2.13659 -0.00010 -0.00032 0.00023 -0.00010 2.13649 A25 2.19274 0.00006 -0.00034 0.00032 -0.00001 2.19272 A26 1.96741 0.00014 0.00076 -0.00086 -0.00012 1.96729 A27 2.13810 -0.00014 -0.00125 0.00039 -0.00086 2.13724 A28 2.17764 0.00001 0.00050 0.00043 0.00094 2.17858 A29 2.15712 -0.00003 0.00040 -0.00031 0.00009 2.15721 A30 2.15422 -0.00002 -0.00015 -0.00020 -0.00036 2.15386 A31 1.97184 0.00005 -0.00024 0.00051 0.00027 1.97211 A32 2.15402 0.00003 0.00013 -0.00003 0.00009 2.15411 A33 2.15907 -0.00004 0.00021 -0.00020 0.00001 2.15908 A34 1.97007 0.00001 -0.00035 0.00028 -0.00008 1.96999 D1 3.13637 0.00010 0.00179 0.00072 0.00251 3.13889 D2 1.03819 0.00043 0.00011 0.00209 0.00219 1.04038 D3 -0.89053 0.00009 0.00315 0.00104 0.00419 -0.88635 D4 0.02706 0.00010 0.00227 0.00338 0.00564 0.03271 D5 -2.07112 0.00044 0.00059 0.00474 0.00532 -2.06580 D6 2.28334 0.00010 0.00363 0.00369 0.00732 2.29066 D7 0.00818 0.00002 0.00037 -0.00255 -0.00219 0.00600 D8 -3.11998 0.00010 0.00264 0.00463 0.00727 -3.11272 D9 3.11492 0.00002 -0.00021 -0.00535 -0.00557 3.10935 D10 -0.01325 0.00010 0.00206 0.00183 0.00388 -0.00937 D11 0.99135 -0.00025 -0.00743 0.00160 -0.00583 0.98552 D12 -1.02355 -0.00009 0.00295 0.00327 0.00623 -1.01733 D13 -1.13989 -0.00008 -0.00850 0.00229 -0.00621 -1.14610 D14 3.12839 0.00007 0.00188 0.00396 0.00585 3.13424 D15 3.01335 0.00000 -0.00741 0.00457 -0.00285 3.01050 D16 0.99845 0.00016 0.00297 0.00623 0.00921 1.00766 D17 0.78579 0.00011 -0.00329 0.00199 -0.00130 0.78449 D18 -2.36365 0.00013 -0.00280 -0.00272 -0.00553 -2.36918 D19 3.04019 -0.00005 -0.00182 0.00205 0.00023 3.04041 D20 -0.10925 -0.00004 -0.00133 -0.00266 -0.00400 -0.11325 D21 -1.14887 -0.00053 -0.00234 -0.00140 -0.00373 -1.15259 D22 1.98488 -0.00051 -0.00185 -0.00611 -0.00795 1.97693 D23 -3.10644 -0.00009 0.00043 -0.00045 -0.00002 -3.10645 D24 0.02274 -0.00017 -0.00166 -0.00711 -0.00877 0.01397 D25 -1.08701 -0.00029 -0.00295 -0.00179 -0.00473 -1.09174 D26 2.04217 -0.00037 -0.00504 -0.00845 -0.01349 2.02868 D27 0.91297 0.00001 -0.00285 0.00177 -0.00108 0.91188 D28 -2.24104 -0.00006 -0.00494 -0.00489 -0.00984 -2.25088 D29 0.89499 0.00037 0.00419 0.00818 0.01236 0.90735 D30 3.04279 0.00014 0.00274 0.00644 0.00917 3.05196 D31 -1.12935 0.00006 0.00270 0.00480 0.00749 -1.12186 D32 -0.95501 -0.00011 0.00257 0.00053 0.00310 -0.95191 D33 2.17066 -0.00007 0.00300 0.00422 0.00722 2.17787 D34 3.06022 0.00010 -0.00035 0.00235 0.00200 3.06222 D35 -0.09730 0.00014 0.00008 0.00604 0.00611 -0.09119 D36 1.08361 0.00029 0.00194 0.00276 0.00469 1.08830 D37 -2.07391 0.00033 0.00236 0.00645 0.00881 -2.06510 D38 0.09859 -0.00023 -0.00431 -0.00782 -0.01212 0.08648 D39 -1.83115 -0.00047 -0.00585 -0.00914 -0.01500 -1.84615 D40 0.11779 0.00001 0.00022 -0.00223 -0.00201 0.11578 D41 -3.01575 -0.00001 -0.00027 0.00261 0.00234 -3.01341 D42 -3.00726 -0.00003 -0.00022 -0.00606 -0.00629 -3.01355 D43 0.14239 -0.00005 -0.00072 -0.00122 -0.00194 0.14045 D44 -3.12393 -0.00010 0.00072 -0.00532 -0.00460 -3.12852 D45 0.01880 -0.00006 -0.00127 -0.00180 -0.00308 0.01573 D46 -0.00051 -0.00006 0.00122 -0.00112 0.00010 -0.00041 D47 -3.14097 -0.00002 -0.00078 0.00240 0.00162 -3.13934 D48 -3.13553 0.00010 -0.00173 0.00743 0.00570 -3.12983 D49 0.01496 -0.00001 0.00119 0.00051 0.00170 0.01666 D50 -0.00275 0.00012 -0.00118 0.00213 0.00095 -0.00180 D51 -3.13544 0.00001 0.00174 -0.00479 -0.00305 -3.13849 Item Value Threshold Converged? Maximum Force 0.002223 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.026779 0.001800 NO RMS Displacement 0.005693 0.001200 NO Predicted change in Energy=-5.460363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594654 -0.321496 1.622749 2 6 0 -0.470163 0.890536 0.754597 3 6 0 0.341829 -1.381922 -0.326718 4 6 0 -0.189030 -1.480867 1.081828 5 1 0 -1.028644 -0.206029 2.609584 6 1 0 -0.231932 -2.450786 1.556669 7 1 0 0.643449 -2.344040 -0.783986 8 1 0 -0.818716 1.817427 1.242701 9 16 0 -1.534474 0.492366 -0.743622 10 8 0 -2.867563 0.192863 -0.236956 11 8 0 -0.715441 -0.917483 -1.200821 12 6 0 1.418436 -0.294948 -0.356305 13 6 0 0.915948 0.998654 0.172580 14 6 0 2.654451 -0.525483 -0.798671 15 6 0 1.590433 2.151201 0.136515 16 1 0 3.433135 0.224831 -0.817243 17 1 0 2.981738 -1.483432 -1.178919 18 1 0 2.580318 2.248696 -0.286397 19 1 0 1.208407 3.081547 0.529338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496064 0.000000 3 C 2.408719 2.644360 0.000000 4 C 1.342114 2.410326 1.508511 0.000000 5 H 1.084216 2.226058 3.447142 2.159677 0.000000 6 H 2.160974 3.444489 2.240272 1.080766 2.604288 7 H 3.378751 3.750981 1.107132 2.217961 4.345492 8 H 2.183948 1.104020 3.747769 3.361715 2.450880 9 S 2.673078 1.880415 2.684637 3.006018 3.462314 10 O 2.981474 2.686532 3.576060 3.422734 3.412261 11 O 2.888311 2.674464 1.448303 2.409357 3.888888 12 C 2.823100 2.491241 1.530187 2.461418 3.846116 13 C 2.475420 1.507228 2.499211 2.862819 3.342408 14 C 4.057285 3.765762 2.510865 3.540398 5.028264 15 C 3.619078 2.493463 3.775785 4.153555 4.304901 16 H 4.740793 4.260233 3.518301 4.431248 5.642363 17 H 4.689351 4.614090 2.775908 3.894194 5.662833 18 H 4.509010 3.497671 4.265424 4.842620 5.238034 19 H 4.003408 2.769272 4.626699 4.803509 4.487759 6 7 8 9 10 6 H 0.000000 7 H 2.501270 0.000000 8 H 4.319784 4.854194 0.000000 9 S 3.956021 3.576336 2.492704 0.000000 10 O 4.141560 4.366043 3.004391 1.457237 0.000000 11 O 3.191951 2.013803 3.668950 1.693375 2.606441 12 C 3.321269 2.232106 3.467535 3.080512 4.315321 13 C 3.889983 3.487532 2.196499 2.664643 3.889984 14 C 4.193521 2.711364 4.660399 4.311164 5.596801 15 C 5.149382 4.685221 2.671901 3.645740 4.883472 16 H 5.121240 3.792434 4.985777 4.975352 6.327444 17 H 4.329768 2.522739 5.585997 4.948679 6.157238 18 H 5.778475 5.009220 3.752009 4.497251 5.823084 19 H 5.808330 5.610793 2.493214 3.980915 5.054230 11 12 13 14 15 11 O 0.000000 12 C 2.377854 0.000000 13 C 2.866923 1.485133 0.000000 14 C 3.416366 1.332879 2.507731 0.000000 15 C 4.064769 2.501219 1.335887 3.028422 0.000000 16 H 4.320035 2.131113 2.813323 1.081511 2.831272 17 H 3.740309 2.129108 3.500684 1.081374 4.108119 18 H 4.660782 2.797317 2.131524 2.822054 1.080848 19 H 4.763075 3.497026 2.133366 4.106740 1.079721 16 17 18 19 16 H 0.000000 17 H 1.803533 0.000000 18 H 2.259452 3.858304 0.000000 19 H 3.863097 5.186701 1.800334 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 -0.540956 -0.125828 1.713600 2 6 0 -0.333271 0.964369 0.710334 3 6 0 0.398255 -1.457038 -0.060571 4 6 0 -0.176677 -1.359493 1.330666 5 1 0 -0.996784 0.128500 2.663896 6 1 0 -0.279982 -2.261292 1.917304 7 1 0 0.665859 -2.480274 -0.387861 8 1 0 -0.650316 1.958533 1.070863 9 16 0 -1.372495 0.434092 -0.764379 10 8 0 -2.732409 0.258425 -0.271108 11 8 0 -0.609968 -1.056134 -1.019915 12 6 0 1.526615 -0.430895 -0.184286 13 6 0 1.072465 0.938711 0.167207 14 6 0 2.762122 -0.768591 -0.553135 15 6 0 1.802696 2.047005 0.015421 16 1 0 3.576422 -0.061625 -0.635483 17 1 0 3.053360 -1.779432 -0.803639 18 1 0 2.807784 2.047905 -0.382108 19 1 0 1.455112 3.034454 0.279861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6701817 0.9799868 0.8636419 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2922708738 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001482 0.000234 0.000258 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340617236391E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275310 0.002019640 0.000162071 2 6 0.000597035 -0.001583169 0.000282041 3 6 -0.000792537 0.001238260 -0.000083672 4 6 0.000792417 -0.001436127 -0.000689392 5 1 -0.000007092 -0.000325060 -0.000227400 6 1 -0.000268363 0.000412550 -0.000009214 7 1 0.000242364 -0.000192539 0.000083273 8 1 -0.000136834 0.000045057 0.000000011 9 16 -0.001108804 0.000640281 0.000387317 10 8 0.000360576 0.000367997 -0.000281961 11 8 0.000734107 -0.001131269 0.000286385 12 6 0.000217393 -0.000391754 0.000183498 13 6 -0.000387340 0.000312481 0.000139224 14 6 -0.000041663 0.000002412 -0.000210720 15 6 0.000027834 0.000040872 -0.000219260 16 1 0.000008333 0.000027807 0.000001120 17 1 0.000031552 -0.000037779 0.000052082 18 1 -0.000018841 -0.000003801 0.000046204 19 1 0.000025175 -0.000005857 0.000098392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019640 RMS 0.000556189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977993 RMS 0.000212614 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -6.96D-05 DEPred=-5.46D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 2.4000D+00 1.4878D-01 Trust test= 1.28D+00 RLast= 4.96D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01097 0.01374 0.01588 0.01979 0.02257 Eigenvalues --- 0.02602 0.02850 0.02863 0.02879 0.02886 Eigenvalues --- 0.02910 0.03212 0.04832 0.05568 0.06618 Eigenvalues --- 0.06827 0.07803 0.10418 0.11098 0.11995 Eigenvalues --- 0.12783 0.15366 0.15984 0.15999 0.16000 Eigenvalues --- 0.16002 0.16017 0.16891 0.19375 0.20856 Eigenvalues --- 0.24950 0.25027 0.29100 0.31371 0.31591 Eigenvalues --- 0.34521 0.34696 0.34871 0.35498 0.35857 Eigenvalues --- 0.35897 0.36072 0.36094 0.36516 0.38665 Eigenvalues --- 0.39053 0.46313 0.57027 0.59486 0.65522 Eigenvalues --- 1.05750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.02523610D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56064 -0.73126 0.17062 Iteration 1 RMS(Cart)= 0.00420056 RMS(Int)= 0.00001374 Iteration 2 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82715 -0.00098 -0.00183 -0.00159 -0.00342 2.82373 R2 2.53623 0.00081 0.00130 0.00059 0.00189 2.53811 R3 2.04887 -0.00024 -0.00027 -0.00044 -0.00070 2.04817 R4 2.08630 0.00008 -0.00091 0.00073 -0.00018 2.08612 R5 3.55347 0.00008 0.00053 0.00118 0.00172 3.55518 R6 2.84825 -0.00016 -0.00078 -0.00016 -0.00094 2.84731 R7 2.85067 -0.00048 -0.00163 -0.00069 -0.00232 2.84835 R8 2.09218 0.00020 -0.00021 0.00081 0.00061 2.09278 R9 2.73690 -0.00056 -0.00119 -0.00017 -0.00136 2.73553 R10 2.89163 -0.00019 -0.00122 0.00050 -0.00071 2.89092 R11 2.04235 -0.00036 -0.00027 -0.00076 -0.00103 2.04132 R12 2.75378 -0.00050 0.00003 -0.00059 -0.00056 2.75322 R13 3.20002 0.00083 0.00378 0.00069 0.00447 3.20448 R14 2.80649 0.00015 -0.00085 0.00113 0.00028 2.80677 R15 2.51878 0.00005 -0.00072 0.00108 0.00036 2.51913 R16 2.52446 0.00005 -0.00049 0.00079 0.00030 2.52476 R17 2.04376 0.00003 -0.00014 0.00021 0.00007 2.04383 R18 2.04350 0.00002 -0.00003 0.00017 0.00014 2.04364 R19 2.04251 -0.00004 -0.00013 0.00003 -0.00010 2.04240 R20 2.04038 0.00002 -0.00010 0.00016 0.00006 2.04043 A1 2.02730 -0.00004 -0.00048 0.00007 -0.00041 2.02688 A2 2.06599 0.00031 0.00074 0.00165 0.00239 2.06837 A3 2.18929 -0.00026 -0.00031 -0.00176 -0.00207 2.18722 A4 1.97941 -0.00008 -0.00050 -0.00043 -0.00093 1.97848 A5 1.81698 0.00016 0.00152 0.00087 0.00239 1.81937 A6 1.93769 0.00014 0.00140 0.00150 0.00290 1.94060 A7 1.92979 -0.00021 -0.00095 -0.00120 -0.00214 1.92765 A8 1.98323 -0.00005 -0.00026 0.00005 -0.00021 1.98302 A9 1.80086 0.00007 -0.00116 -0.00082 -0.00200 1.79886 A10 2.00923 -0.00011 -0.00068 -0.00119 -0.00186 2.00737 A11 1.90464 -0.00001 -0.00011 -0.00086 -0.00099 1.90366 A12 1.88835 0.00010 0.00142 0.00095 0.00237 1.89072 A13 1.80111 0.00001 -0.00072 0.00111 0.00039 1.80150 A14 2.00165 -0.00011 -0.00096 -0.00119 -0.00214 1.99951 A15 1.84850 0.00014 0.00112 0.00137 0.00248 1.85099 A16 2.01089 -0.00013 -0.00066 -0.00069 -0.00135 2.00954 A17 2.19712 -0.00021 -0.00046 -0.00119 -0.00166 2.19546 A18 2.07496 0.00034 0.00104 0.00183 0.00286 2.07782 A19 1.85905 0.00014 0.00209 0.00021 0.00231 1.86136 A20 1.68872 -0.00037 -0.00103 -0.00073 -0.00178 1.68694 A21 1.94467 0.00025 -0.00288 0.00292 0.00004 1.94471 A22 2.04555 0.00010 -0.00092 0.00004 -0.00090 2.04464 A23 1.95390 -0.00014 -0.00015 -0.00055 -0.00070 1.95320 A24 2.13649 0.00004 0.00006 0.00019 0.00025 2.13674 A25 2.19272 0.00010 0.00012 0.00037 0.00049 2.19321 A26 1.96729 0.00002 -0.00035 -0.00068 -0.00103 1.96627 A27 2.13724 0.00003 -0.00002 0.00050 0.00048 2.13772 A28 2.17858 -0.00005 0.00034 0.00020 0.00054 2.17912 A29 2.15721 -0.00002 -0.00010 0.00001 -0.00009 2.15712 A30 2.15386 0.00002 -0.00014 0.00022 0.00008 2.15394 A31 1.97211 0.00001 0.00024 -0.00022 0.00002 1.97213 A32 2.15411 0.00001 0.00000 0.00014 0.00014 2.15425 A33 2.15908 -0.00002 -0.00007 0.00000 -0.00008 2.15900 A34 1.96999 0.00000 0.00009 -0.00017 -0.00009 1.96990 D1 3.13889 0.00001 0.00075 -0.00032 0.00043 3.13931 D2 1.04038 0.00021 0.00119 0.00081 0.00199 1.04237 D3 -0.88635 -0.00001 0.00119 0.00070 0.00188 -0.88447 D4 0.03271 0.00003 0.00233 0.00089 0.00322 0.03593 D5 -2.06580 0.00023 0.00276 0.00202 0.00479 -2.06102 D6 2.29066 0.00001 0.00276 0.00191 0.00468 2.29534 D7 0.00600 -0.00001 -0.00136 -0.00114 -0.00251 0.00349 D8 -3.11272 0.00004 0.00310 0.00139 0.00448 -3.10824 D9 3.10935 -0.00002 -0.00305 -0.00237 -0.00541 3.10393 D10 -0.00937 0.00003 0.00142 0.00016 0.00157 -0.00779 D11 0.98552 0.00004 -0.00053 0.00522 0.00469 0.99020 D12 -1.01733 -0.00012 0.00241 0.00230 0.00471 -1.01262 D13 -1.14610 0.00016 -0.00035 0.00585 0.00550 -1.14060 D14 3.13424 0.00000 0.00258 0.00293 0.00552 3.13976 D15 3.01050 0.00029 0.00113 0.00688 0.00801 3.01851 D16 1.00766 0.00013 0.00407 0.00396 0.00803 1.01568 D17 0.78449 0.00007 0.00048 -0.00018 0.00031 0.78480 D18 -2.36918 0.00009 -0.00207 0.00166 -0.00040 -2.36958 D19 3.04041 0.00004 0.00080 0.00059 0.00139 3.04180 D20 -0.11325 0.00006 -0.00175 0.00243 0.00068 -0.11257 D21 -1.15259 -0.00021 -0.00123 -0.00136 -0.00258 -1.15517 D22 1.97693 -0.00018 -0.00378 0.00049 -0.00329 1.97364 D23 -3.10645 -0.00007 -0.00017 -0.00104 -0.00120 -3.10765 D24 0.01397 -0.00012 -0.00431 -0.00343 -0.00774 0.00623 D25 -1.09174 -0.00013 -0.00157 -0.00095 -0.00251 -1.09425 D26 2.02868 -0.00018 -0.00570 -0.00334 -0.00905 2.01963 D27 0.91188 0.00008 0.00044 0.00072 0.00118 0.91306 D28 -2.25088 0.00003 -0.00369 -0.00166 -0.00536 -2.25624 D29 0.90735 0.00016 0.00539 0.00458 0.00997 0.91732 D30 3.05196 0.00004 0.00413 0.00338 0.00751 3.05947 D31 -1.12186 -0.00002 0.00321 0.00317 0.00638 -1.11549 D32 -0.95191 -0.00005 0.00079 0.00003 0.00081 -0.95109 D33 2.17787 -0.00002 0.00294 0.00109 0.00403 2.18190 D34 3.06222 0.00010 0.00125 0.00179 0.00304 3.06526 D35 -0.09119 0.00013 0.00340 0.00285 0.00625 -0.08493 D36 1.08830 0.00006 0.00192 0.00020 0.00211 1.09041 D37 -2.06510 0.00009 0.00407 0.00126 0.00532 -2.05978 D38 0.08648 -0.00012 -0.00520 -0.00464 -0.00983 0.07665 D39 -1.84615 -0.00016 -0.00625 -0.00533 -0.01158 -1.85773 D40 0.11578 0.00004 -0.00121 -0.00018 -0.00139 0.11439 D41 -3.01341 0.00002 0.00141 -0.00207 -0.00066 -3.01407 D42 -3.01355 0.00001 -0.00344 -0.00128 -0.00473 -3.01827 D43 0.14045 -0.00002 -0.00082 -0.00317 -0.00400 0.13646 D44 -3.12852 -0.00002 -0.00284 0.00101 -0.00184 -3.13036 D45 0.01573 -0.00007 -0.00125 -0.00336 -0.00461 0.01111 D46 -0.00041 0.00001 -0.00039 0.00222 0.00183 0.00142 D47 -3.13934 -0.00004 0.00120 -0.00215 -0.00095 -3.14030 D48 -3.12983 -0.00004 0.00383 -0.00506 -0.00122 -3.13105 D49 0.01666 0.00007 0.00052 0.00404 0.00456 0.02122 D50 -0.00180 -0.00002 0.00097 -0.00299 -0.00203 -0.00383 D51 -3.13849 0.00010 -0.00235 0.00611 0.00375 -3.13474 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.017375 0.001800 NO RMS Displacement 0.004203 0.001200 NO Predicted change in Energy=-1.600457D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594986 -0.321609 1.623958 2 6 0 -0.468658 0.888197 0.756087 3 6 0 0.343379 -1.382145 -0.322974 4 6 0 -0.187174 -1.481961 1.084309 5 1 0 -1.033587 -0.208407 2.608605 6 1 0 -0.235195 -2.450971 1.559272 7 1 0 0.647602 -2.344826 -0.778104 8 1 0 -0.818568 1.814895 1.243372 9 16 0 -1.531220 0.493658 -0.745471 10 8 0 -2.868314 0.202057 -0.245640 11 8 0 -0.715878 -0.923183 -1.196369 12 6 0 1.419347 -0.295154 -0.355533 13 6 0 0.916593 0.998375 0.173693 14 6 0 2.653737 -0.524445 -0.803612 15 6 0 1.589754 2.151851 0.136757 16 1 0 3.431493 0.226787 -0.825775 17 1 0 2.981107 -1.482783 -1.183017 18 1 0 2.579710 2.250251 -0.285643 19 1 0 1.208385 3.081049 0.533006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494253 0.000000 3 C 2.407449 2.641634 0.000000 4 C 1.343112 2.409277 1.507281 0.000000 5 H 1.083843 2.225648 3.444975 2.159128 0.000000 6 H 2.160513 3.442333 2.240533 1.080220 2.601465 7 H 3.377475 3.748629 1.107452 2.215845 4.342866 8 H 2.181625 1.103927 3.744947 3.360539 2.450275 9 S 2.674956 1.881323 2.685379 3.009589 3.462710 10 O 2.989590 2.689349 3.581990 3.434123 3.417810 11 O 2.886304 2.674752 1.447581 2.406918 3.884543 12 C 2.824292 2.490097 1.529809 2.462228 3.848445 13 C 2.475984 1.506732 2.498424 2.863492 3.344894 14 C 4.060596 3.765311 2.510860 3.542860 5.033832 15 C 3.619788 2.493482 3.775438 4.154506 4.308454 16 H 4.744941 4.260390 3.518226 4.434297 5.649894 17 H 4.692108 4.613301 2.776222 3.895994 5.667292 18 H 4.509959 3.497561 4.265778 4.843740 5.241906 19 H 4.002550 2.769628 4.626125 4.803393 4.489440 6 7 8 9 10 6 H 0.000000 7 H 2.500785 0.000000 8 H 4.317144 4.851732 0.000000 9 S 3.957570 3.578452 2.491794 0.000000 10 O 4.150854 4.373991 3.003309 1.456943 0.000000 11 O 3.187280 2.013726 3.668781 1.695738 2.608263 12 C 3.324385 2.230541 3.466565 3.078980 4.317793 13 C 3.891585 3.486441 2.195837 2.662966 3.890435 14 C 4.200078 2.709063 4.660425 4.307409 5.597517 15 C 5.151695 4.684521 2.671732 3.642583 4.880810 16 H 5.128688 3.790187 4.986630 4.970532 6.326511 17 H 4.336143 2.520381 5.585658 4.945590 6.158985 18 H 5.781772 5.009021 3.751761 4.494085 5.820452 19 H 5.808648 5.610135 2.493252 3.979263 5.051174 11 12 13 14 15 11 O 0.000000 12 C 2.379204 0.000000 13 C 2.869567 1.485281 0.000000 14 C 3.415781 1.333067 2.508341 0.000000 15 C 4.068047 2.501844 1.336046 3.029672 0.000000 16 H 4.319775 2.131263 2.814073 1.081547 2.832727 17 H 3.739122 2.129386 3.501289 1.081449 4.109530 18 H 4.664869 2.798287 2.131699 2.823598 1.080794 19 H 4.767327 3.497536 2.133490 4.107940 1.079752 16 17 18 19 16 H 0.000000 17 H 1.803635 0.000000 18 H 2.260903 3.860303 0.000000 19 H 3.864622 5.188048 1.800262 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 -0.540899 -0.130892 1.715134 2 6 0 -0.333484 0.959735 0.714983 3 6 0 0.400763 -1.456498 -0.060212 4 6 0 -0.173166 -1.364077 1.330456 5 1 0 -1.001134 0.118249 2.664253 6 1 0 -0.280039 -2.266283 1.914819 7 1 0 0.671993 -2.479012 -0.387856 8 1 0 -0.652929 1.952389 1.077264 9 16 0 -1.370897 0.434814 -0.764074 10 8 0 -2.733726 0.263408 -0.278276 11 8 0 -0.610806 -1.059833 -1.016704 12 6 0 1.527180 -0.428926 -0.185089 13 6 0 1.071207 0.939225 0.170317 14 6 0 2.761496 -0.763525 -0.561356 15 6 0 1.798675 2.049694 0.019757 16 1 0 3.574057 -0.054799 -0.646182 17 1 0 3.053919 -1.773673 -0.813588 18 1 0 2.803623 2.053796 -0.377961 19 1 0 1.450490 3.035297 0.290344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6674535 0.9800020 0.8636346 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2554154071 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000987 -0.000004 -0.000417 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340829675530E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032495 0.000272022 -0.000040601 2 6 0.000047518 -0.000489601 -0.000106018 3 6 -0.000283257 0.000409086 -0.000462187 4 6 -0.000094115 -0.000248327 0.000240470 5 1 0.000014180 -0.000147830 -0.000013191 6 1 -0.000047060 0.000153043 0.000046215 7 1 0.000167042 -0.000199271 -0.000050810 8 1 -0.000134328 0.000258935 0.000085707 9 16 -0.000475226 -0.000043544 0.000357353 10 8 0.000413007 0.000287351 -0.000164865 11 8 0.000283801 -0.000371440 0.000126703 12 6 0.000352606 -0.000012556 -0.000122747 13 6 0.000056164 0.000295716 -0.000018934 14 6 -0.000191457 0.000018090 0.000111831 15 6 0.000067983 -0.000233766 0.000158854 16 1 -0.000025527 0.000020101 -0.000020696 17 1 -0.000020540 0.000022175 -0.000006517 18 1 -0.000053712 -0.000002013 -0.000065209 19 1 -0.000044586 0.000011829 -0.000055358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489601 RMS 0.000204412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493105 RMS 0.000098684 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.12D-05 DEPred=-1.60D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 2.4000D+00 1.0892D-01 Trust test= 1.33D+00 RLast= 3.63D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00962 0.01318 0.01498 0.01999 0.02252 Eigenvalues --- 0.02608 0.02855 0.02872 0.02886 0.02891 Eigenvalues --- 0.03052 0.03197 0.04631 0.05406 0.06596 Eigenvalues --- 0.06791 0.07827 0.10172 0.10986 0.11985 Eigenvalues --- 0.12835 0.15070 0.15981 0.15999 0.16000 Eigenvalues --- 0.16002 0.16022 0.16819 0.20033 0.20887 Eigenvalues --- 0.24967 0.25046 0.27387 0.31404 0.31581 Eigenvalues --- 0.34428 0.34700 0.35042 0.35354 0.35850 Eigenvalues --- 0.35911 0.36073 0.36077 0.36374 0.37082 Eigenvalues --- 0.38865 0.52687 0.57040 0.59905 0.65755 Eigenvalues --- 1.05656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.00753747D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17409 -0.03589 -0.27300 0.13480 Iteration 1 RMS(Cart)= 0.00221941 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82373 -0.00009 -0.00087 -0.00007 -0.00094 2.82279 R2 2.53811 0.00001 0.00062 -0.00019 0.00042 2.53854 R3 2.04817 -0.00003 -0.00032 0.00010 -0.00022 2.04794 R4 2.08612 0.00030 0.00016 0.00066 0.00081 2.08693 R5 3.55518 -0.00014 -0.00006 -0.00031 -0.00037 3.55481 R6 2.84731 0.00007 -0.00043 0.00022 -0.00021 2.84710 R7 2.84835 0.00029 -0.00037 0.00056 0.00019 2.84853 R8 2.09278 0.00024 0.00028 0.00052 0.00080 2.09358 R9 2.73553 -0.00028 -0.00153 0.00026 -0.00127 2.73426 R10 2.89092 0.00008 -0.00019 0.00043 0.00023 2.89115 R11 2.04132 -0.00011 -0.00048 -0.00004 -0.00052 2.04080 R12 2.75322 -0.00049 -0.00018 -0.00041 -0.00059 2.75263 R13 3.20448 0.00027 0.00031 0.00129 0.00160 3.20608 R14 2.80677 0.00001 -0.00008 0.00011 0.00004 2.80681 R15 2.51913 -0.00026 -0.00032 -0.00002 -0.00035 2.51878 R16 2.52476 -0.00021 -0.00023 -0.00004 -0.00028 2.52449 R17 2.04383 0.00000 -0.00002 0.00003 0.00001 2.04384 R18 2.04364 -0.00002 -0.00002 -0.00002 -0.00003 2.04361 R19 2.04240 -0.00002 -0.00009 0.00001 -0.00007 2.04233 R20 2.04043 0.00001 0.00000 0.00003 0.00003 2.04047 A1 2.02688 0.00002 -0.00034 0.00030 -0.00004 2.02685 A2 2.06837 0.00014 0.00099 0.00033 0.00132 2.06970 A3 2.18722 -0.00016 -0.00068 -0.00062 -0.00130 2.18592 A4 1.97848 0.00001 -0.00035 0.00021 -0.00014 1.97834 A5 1.81937 0.00000 0.00077 0.00019 0.00095 1.82032 A6 1.94060 0.00005 0.00063 0.00009 0.00073 1.94132 A7 1.92765 -0.00003 -0.00084 -0.00005 -0.00089 1.92677 A8 1.98302 -0.00003 -0.00013 0.00006 -0.00007 1.98295 A9 1.79886 0.00000 -0.00002 -0.00057 -0.00059 1.79827 A10 2.00737 0.00002 -0.00056 -0.00007 -0.00063 2.00673 A11 1.90366 -0.00005 0.00005 -0.00069 -0.00065 1.90301 A12 1.89072 -0.00001 0.00038 0.00021 0.00059 1.89131 A13 1.80150 0.00002 0.00032 0.00054 0.00086 1.80236 A14 1.99951 -0.00004 -0.00080 -0.00041 -0.00121 1.99829 A15 1.85099 0.00006 0.00076 0.00046 0.00121 1.85220 A16 2.00954 -0.00003 -0.00058 0.00006 -0.00052 2.00902 A17 2.19546 -0.00011 -0.00055 -0.00034 -0.00090 2.19456 A18 2.07782 0.00014 0.00109 0.00028 0.00137 2.07919 A19 1.86136 -0.00005 0.00016 0.00006 0.00023 1.86158 A20 1.68694 -0.00001 -0.00072 0.00060 -0.00012 1.68682 A21 1.94471 0.00015 0.00148 0.00017 0.00165 1.94636 A22 2.04464 -0.00002 0.00020 -0.00073 -0.00054 2.04411 A23 1.95320 -0.00003 -0.00029 0.00027 -0.00002 1.95318 A24 2.13674 0.00005 0.00012 -0.00002 0.00011 2.13685 A25 2.19321 -0.00002 0.00018 -0.00026 -0.00008 2.19313 A26 1.96627 0.00003 -0.00042 0.00002 -0.00039 1.96587 A27 2.13772 0.00007 0.00033 0.00016 0.00049 2.13821 A28 2.17912 -0.00009 0.00008 -0.00018 -0.00010 2.17902 A29 2.15712 -0.00002 -0.00012 -0.00003 -0.00015 2.15697 A30 2.15394 0.00000 0.00001 0.00002 0.00003 2.15397 A31 1.97213 0.00002 0.00011 0.00001 0.00012 1.97224 A32 2.15425 -0.00001 0.00000 -0.00002 -0.00002 2.15422 A33 2.15900 -0.00001 -0.00007 0.00000 -0.00007 2.15893 A34 1.96990 0.00002 0.00008 0.00005 0.00012 1.97002 D1 3.13931 0.00001 -0.00010 0.00012 0.00002 3.13933 D2 1.04237 0.00004 0.00062 -0.00006 0.00056 1.04292 D3 -0.88447 0.00002 -0.00001 0.00046 0.00045 -0.88402 D4 0.03593 -0.00001 0.00068 -0.00029 0.00039 0.03632 D5 -2.06102 0.00003 0.00140 -0.00047 0.00093 -2.06009 D6 2.29534 0.00001 0.00077 0.00005 0.00082 2.29616 D7 0.00349 -0.00001 -0.00085 -0.00050 -0.00134 0.00215 D8 -3.10824 -0.00003 0.00101 -0.00061 0.00040 -3.10784 D9 3.10393 0.00001 -0.00165 -0.00003 -0.00168 3.10226 D10 -0.00779 -0.00001 0.00021 -0.00014 0.00006 -0.00773 D11 0.99020 0.00010 0.00217 0.00218 0.00435 0.99456 D12 -1.01262 -0.00005 0.00082 0.00175 0.00256 -1.01006 D13 -1.14060 0.00010 0.00257 0.00184 0.00442 -1.13618 D14 3.13976 -0.00004 0.00122 0.00141 0.00263 -3.14079 D15 3.01851 0.00016 0.00316 0.00213 0.00528 3.02379 D16 1.01568 0.00001 0.00180 0.00169 0.00349 1.01918 D17 0.78480 0.00002 0.00083 0.00046 0.00129 0.78609 D18 -2.36958 0.00001 -0.00002 0.00051 0.00049 -2.36909 D19 3.04180 0.00005 0.00080 0.00088 0.00169 3.04349 D20 -0.11257 0.00005 -0.00005 0.00093 0.00089 -0.11168 D21 -1.15517 0.00000 -0.00028 0.00049 0.00021 -1.15496 D22 1.97364 -0.00001 -0.00113 0.00054 -0.00059 1.97305 D23 -3.10765 -0.00005 -0.00034 -0.00079 -0.00112 -3.10877 D24 0.00623 -0.00004 -0.00207 -0.00070 -0.00278 0.00345 D25 -1.09425 -0.00004 -0.00023 -0.00063 -0.00086 -1.09511 D26 2.01963 -0.00003 -0.00197 -0.00054 -0.00251 2.01712 D27 0.91306 0.00000 0.00089 -0.00035 0.00054 0.91360 D28 -2.25624 0.00001 -0.00085 -0.00025 -0.00111 -2.25735 D29 0.91732 0.00003 0.00222 0.00241 0.00464 0.92196 D30 3.05947 0.00004 0.00178 0.00228 0.00406 3.06353 D31 -1.11549 0.00003 0.00136 0.00227 0.00364 -1.11185 D32 -0.95109 0.00004 -0.00018 0.00131 0.00113 -0.94997 D33 2.18190 0.00004 0.00083 0.00108 0.00190 2.18380 D34 3.06526 0.00005 0.00091 0.00156 0.00247 3.06772 D35 -0.08493 0.00005 0.00191 0.00133 0.00324 -0.08169 D36 1.09041 0.00000 0.00045 0.00084 0.00129 1.09170 D37 -2.05978 0.00001 0.00145 0.00061 0.00207 -2.05771 D38 0.07665 -0.00005 -0.00213 -0.00277 -0.00490 0.07174 D39 -1.85773 -0.00003 -0.00238 -0.00317 -0.00555 -1.86328 D40 0.11439 0.00002 -0.00058 -0.00119 -0.00178 0.11261 D41 -3.01407 0.00002 0.00029 -0.00125 -0.00096 -3.01503 D42 -3.01827 0.00001 -0.00163 -0.00096 -0.00258 -3.02086 D43 0.13646 0.00002 -0.00075 -0.00101 -0.00177 0.13469 D44 -3.13036 -0.00003 -0.00117 -0.00023 -0.00140 -3.13175 D45 0.01111 0.00001 -0.00086 0.00035 -0.00051 0.01061 D46 0.00142 -0.00003 -0.00002 -0.00049 -0.00051 0.00091 D47 -3.14030 0.00002 0.00029 0.00009 0.00038 -3.13992 D48 -3.13105 0.00007 0.00108 0.00155 0.00263 -3.12842 D49 0.02122 -0.00006 0.00068 -0.00161 -0.00092 0.02030 D50 -0.00383 0.00006 0.00012 0.00161 0.00173 -0.00210 D51 -3.13474 -0.00006 -0.00027 -0.00155 -0.00182 -3.13657 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.012132 0.001800 NO RMS Displacement 0.002220 0.001200 NO Predicted change in Energy=-3.297771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595573 -0.321920 1.624353 2 6 0 -0.468429 0.887138 0.756416 3 6 0 0.343984 -1.382690 -0.321721 4 6 0 -0.186651 -1.482571 1.085631 5 1 0 -1.035630 -0.209880 2.608353 6 1 0 -0.235750 -2.450797 1.561451 7 1 0 0.650190 -2.345784 -0.775679 8 1 0 -0.819393 1.814243 1.243146 9 16 0 -1.529138 0.493714 -0.746496 10 8 0 -2.868291 0.208477 -0.249420 11 8 0 -0.716047 -0.926365 -1.194442 12 6 0 1.419634 -0.295240 -0.355243 13 6 0 0.917006 0.997995 0.174874 14 6 0 2.653204 -0.523616 -0.805491 15 6 0 1.590170 2.151314 0.138341 16 1 0 3.430148 0.228410 -0.829424 17 1 0 2.980505 -1.481600 -1.185800 18 1 0 2.579336 2.250154 -0.285700 19 1 0 1.208253 3.080654 0.533773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493754 0.000000 3 C 2.407324 2.640931 0.000000 4 C 1.343335 2.409003 1.507379 0.000000 5 H 1.083725 2.225946 3.444439 2.158516 0.000000 6 H 2.159988 3.441515 2.241268 1.079944 2.599524 7 H 3.377589 3.748387 1.107876 2.215833 4.342322 8 H 2.181422 1.104357 3.744681 3.360677 2.451045 9 S 2.675393 1.881125 2.685128 3.010757 3.463179 10 O 2.992924 2.689168 3.585492 3.439941 3.420604 11 O 2.885390 2.675062 1.446907 2.405901 3.882878 12 C 2.824991 2.489696 1.529933 2.462930 3.849482 13 C 2.476097 1.506622 2.498524 2.863694 3.345679 14 C 4.061943 3.764887 2.510885 3.544110 5.035898 15 C 3.619750 2.493589 3.775423 4.154463 4.309411 16 H 4.746611 4.260013 3.518212 4.435778 5.652750 17 H 4.693629 4.612838 2.776267 3.897471 5.669410 18 H 4.510423 3.497527 4.265637 4.844014 5.243596 19 H 4.002582 2.769900 4.626043 4.803470 4.490713 6 7 8 9 10 6 H 0.000000 7 H 2.501619 0.000000 8 H 4.316540 4.851923 0.000000 9 S 3.958487 3.579535 2.491226 0.000000 10 O 4.157074 4.379601 3.000703 1.456631 0.000000 11 O 3.185832 2.014129 3.669257 1.696584 2.610189 12 C 3.325723 2.230143 3.466700 3.077464 4.318707 13 C 3.891736 3.486488 2.196029 2.662112 3.889966 14 C 4.202678 2.707998 4.660625 4.304699 5.597507 15 C 5.151567 4.684323 2.672116 3.641519 4.878816 16 H 5.131592 3.789133 4.986884 4.967070 6.325119 17 H 4.339473 2.519004 5.585838 4.942847 6.159674 18 H 5.782354 5.008426 3.752166 4.491879 5.817766 19 H 5.808461 5.610021 2.493663 3.978022 5.047871 11 12 13 14 15 11 O 0.000000 12 C 2.379855 0.000000 13 C 2.871420 1.485301 0.000000 14 C 3.415457 1.332882 2.508147 0.000000 15 C 4.070265 2.501667 1.335900 3.029210 0.000000 16 H 4.319454 2.131015 2.813674 1.081553 2.831898 17 H 3.738029 2.129224 3.501123 1.081432 4.109069 18 H 4.666437 2.797996 2.131519 2.823019 1.080754 19 H 4.769263 3.497384 2.133331 4.107588 1.079769 16 17 18 19 16 H 0.000000 17 H 1.803696 0.000000 18 H 2.259860 3.859677 0.000000 19 H 3.863990 5.187676 1.800316 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 -0.541247 -0.132822 1.715704 2 6 0 -0.334259 0.957871 0.716281 3 6 0 0.402017 -1.456642 -0.059954 4 6 0 -0.171598 -1.365683 1.331047 5 1 0 -1.002846 0.114135 2.664597 6 1 0 -0.278617 -2.267449 1.915548 7 1 0 0.675876 -2.479069 -0.387115 8 1 0 -0.655386 1.950403 1.078719 9 16 0 -1.369820 0.434007 -0.764195 10 8 0 -2.734031 0.267257 -0.281602 11 8 0 -0.611107 -1.062627 -1.014875 12 6 0 1.527305 -0.427735 -0.185531 13 6 0 1.070454 0.939618 0.171893 14 6 0 2.761041 -0.760410 -0.564736 15 6 0 1.796972 2.050659 0.022266 16 1 0 3.572285 -0.050368 -0.651229 17 1 0 3.054153 -1.769906 -0.818701 18 1 0 2.801058 2.056109 -0.377499 19 1 0 1.447579 3.035867 0.292803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6662127 0.9801287 0.8637450 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2429757758 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000287 0.000033 -0.000228 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340870252207E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055190 -0.000183311 -0.000071113 2 6 -0.000072084 -0.000014921 -0.000025729 3 6 0.000025985 0.000026735 -0.000255249 4 6 -0.000217995 0.000111127 0.000253205 5 1 0.000003359 -0.000023164 0.000046021 6 1 0.000025260 0.000006867 0.000019221 7 1 0.000047545 -0.000058886 -0.000026521 8 1 -0.000051530 0.000132485 0.000044475 9 16 -0.000228291 -0.000108862 0.000162029 10 8 0.000270178 0.000133120 -0.000091400 11 8 0.000046259 -0.000103277 0.000008013 12 6 0.000045660 0.000021288 -0.000031274 13 6 0.000030515 0.000081191 -0.000041281 14 6 -0.000008815 -0.000009807 -0.000007242 15 6 0.000006299 -0.000015174 -0.000031411 16 1 0.000008015 0.000004145 0.000007214 17 1 -0.000000026 0.000007235 -0.000001671 18 1 0.000013278 -0.000008453 0.000022158 19 1 0.000001197 0.000001663 0.000020553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270178 RMS 0.000092565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305646 RMS 0.000051039 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -4.06D-06 DEPred=-3.30D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 2.4000D+00 5.2971D-02 Trust test= 1.23D+00 RLast= 1.77D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00801 0.01369 0.01450 0.02009 0.02193 Eigenvalues --- 0.02604 0.02834 0.02867 0.02889 0.02904 Eigenvalues --- 0.03064 0.03428 0.04579 0.05369 0.06676 Eigenvalues --- 0.06770 0.07819 0.10318 0.11201 0.12025 Eigenvalues --- 0.12701 0.15237 0.15985 0.15999 0.16000 Eigenvalues --- 0.16002 0.16029 0.16728 0.19564 0.20836 Eigenvalues --- 0.24944 0.25056 0.25848 0.31468 0.31608 Eigenvalues --- 0.34158 0.34603 0.34827 0.35479 0.35857 Eigenvalues --- 0.35908 0.36015 0.36076 0.36122 0.36820 Eigenvalues --- 0.38819 0.51138 0.57026 0.61498 0.65704 Eigenvalues --- 1.02876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.60163631D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44126 -0.39853 -0.19200 0.20799 -0.05872 Iteration 1 RMS(Cart)= 0.00133642 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82279 0.00011 -0.00010 0.00016 0.00006 2.82284 R2 2.53854 -0.00013 -0.00007 -0.00007 -0.00015 2.53839 R3 2.04794 0.00004 -0.00004 0.00013 0.00010 2.04804 R4 2.08693 0.00015 0.00053 0.00006 0.00059 2.08752 R5 3.55481 -0.00005 -0.00016 -0.00022 -0.00039 3.55442 R6 2.84710 0.00009 0.00009 0.00001 0.00010 2.84720 R7 2.84853 0.00025 0.00035 0.00030 0.00066 2.84919 R8 2.09358 0.00008 0.00040 -0.00007 0.00033 2.09391 R9 2.73426 -0.00005 -0.00016 -0.00056 -0.00072 2.73354 R10 2.89115 0.00006 0.00036 -0.00015 0.00021 2.89137 R11 2.04080 0.00000 -0.00017 0.00008 -0.00009 2.04071 R12 2.75263 -0.00031 -0.00028 -0.00018 -0.00046 2.75217 R13 3.20608 0.00008 0.00009 0.00062 0.00071 3.20679 R14 2.80681 0.00004 0.00024 -0.00014 0.00010 2.80691 R15 2.51878 0.00000 0.00008 -0.00017 -0.00009 2.51869 R16 2.52449 -0.00001 0.00004 -0.00013 -0.00008 2.52440 R17 2.04384 0.00001 0.00005 -0.00001 0.00003 2.04387 R18 2.04361 -0.00001 0.00001 -0.00003 -0.00003 2.04358 R19 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R20 2.04047 0.00001 0.00004 -0.00001 0.00003 2.04050 A1 2.02685 0.00002 0.00012 0.00000 0.00012 2.02697 A2 2.06970 0.00002 0.00043 -0.00010 0.00033 2.07002 A3 2.18592 -0.00004 -0.00054 0.00011 -0.00044 2.18549 A4 1.97834 0.00002 0.00004 0.00007 0.00011 1.97846 A5 1.82032 -0.00003 0.00012 0.00019 0.00031 1.82063 A6 1.94132 0.00001 0.00010 -0.00023 -0.00013 1.94119 A7 1.92677 0.00002 -0.00020 0.00016 -0.00003 1.92673 A8 1.98295 -0.00001 0.00004 -0.00005 -0.00002 1.98294 A9 1.79827 -0.00001 -0.00012 -0.00013 -0.00025 1.79802 A10 2.00673 0.00003 -0.00017 0.00008 -0.00009 2.00664 A11 1.90301 -0.00003 -0.00033 -0.00008 -0.00041 1.90260 A12 1.89131 -0.00002 0.00004 0.00001 0.00004 1.89135 A13 1.80236 0.00001 0.00053 -0.00007 0.00046 1.80282 A14 1.99829 -0.00001 -0.00034 -0.00011 -0.00045 1.99784 A15 1.85220 0.00003 0.00033 0.00018 0.00052 1.85271 A16 2.00902 0.00001 -0.00009 0.00005 -0.00003 2.00899 A17 2.19456 -0.00002 -0.00032 0.00018 -0.00014 2.19442 A18 2.07919 0.00000 0.00040 -0.00022 0.00019 2.07937 A19 1.86158 -0.00005 -0.00025 0.00007 -0.00018 1.86140 A20 1.68682 0.00005 0.00017 0.00024 0.00041 1.68723 A21 1.94636 0.00005 0.00118 -0.00027 0.00091 1.94727 A22 2.04411 -0.00003 -0.00011 -0.00031 -0.00042 2.04369 A23 1.95318 0.00001 0.00002 0.00022 0.00024 1.95342 A24 2.13685 0.00000 0.00003 -0.00014 -0.00011 2.13674 A25 2.19313 -0.00001 -0.00005 -0.00008 -0.00014 2.19300 A26 1.96587 0.00000 -0.00010 0.00000 -0.00011 1.96577 A27 2.13821 0.00003 0.00020 0.00001 0.00021 2.13842 A28 2.17902 -0.00003 -0.00010 0.00000 -0.00010 2.17892 A29 2.15697 0.00000 -0.00003 -0.00001 -0.00004 2.15692 A30 2.15397 0.00000 0.00005 -0.00002 0.00004 2.15401 A31 1.97224 0.00000 -0.00002 0.00002 0.00001 1.97225 A32 2.15422 0.00000 0.00000 -0.00001 -0.00001 2.15421 A33 2.15893 0.00000 -0.00001 -0.00004 -0.00005 2.15888 A34 1.97002 0.00000 0.00002 0.00004 0.00005 1.97007 D1 3.13933 0.00000 -0.00012 0.00003 -0.00009 3.13924 D2 1.04292 -0.00001 0.00002 -0.00033 -0.00031 1.04261 D3 -0.88402 0.00001 0.00005 -0.00018 -0.00013 -0.88415 D4 0.03632 -0.00001 -0.00024 -0.00021 -0.00045 0.03587 D5 -2.06009 -0.00002 -0.00010 -0.00057 -0.00067 -2.06076 D6 2.29616 0.00000 -0.00007 -0.00042 -0.00049 2.29567 D7 0.00215 0.00000 -0.00033 0.00002 -0.00030 0.00185 D8 -3.10784 -0.00002 -0.00038 -0.00040 -0.00078 -3.10862 D9 3.10226 0.00001 -0.00017 0.00027 0.00010 3.10236 D10 -0.00773 -0.00001 -0.00022 -0.00015 -0.00038 -0.00811 D11 0.99456 0.00006 0.00205 0.00051 0.00256 0.99712 D12 -1.01006 0.00000 0.00078 0.00069 0.00147 -1.00859 D13 -1.13618 0.00004 0.00204 0.00022 0.00226 -1.13392 D14 -3.14079 -0.00002 0.00076 0.00040 0.00116 -3.13963 D15 3.02379 0.00005 0.00216 0.00028 0.00244 3.02623 D16 1.01918 -0.00001 0.00089 0.00046 0.00135 1.02052 D17 0.78609 -0.00001 0.00036 0.00065 0.00101 0.78709 D18 -2.36909 0.00000 0.00067 0.00109 0.00176 -2.36732 D19 3.04349 0.00002 0.00054 0.00050 0.00104 3.04453 D20 -0.11168 0.00003 0.00085 0.00095 0.00179 -0.10989 D21 -1.15496 0.00003 0.00024 0.00059 0.00083 -1.15413 D22 1.97305 0.00004 0.00055 0.00104 0.00159 1.97464 D23 -3.10877 -0.00002 -0.00049 -0.00030 -0.00079 -3.10956 D24 0.00345 0.00000 -0.00046 0.00011 -0.00035 0.00310 D25 -1.09511 -0.00002 -0.00015 -0.00039 -0.00055 -1.09565 D26 2.01712 0.00001 -0.00012 0.00001 -0.00011 2.01701 D27 0.91360 -0.00002 0.00009 -0.00022 -0.00013 0.91348 D28 -2.25735 0.00001 0.00012 0.00019 0.00031 -2.25704 D29 0.92196 -0.00001 0.00116 0.00086 0.00201 0.92398 D30 3.06353 0.00001 0.00109 0.00087 0.00196 3.06549 D31 -1.11185 0.00002 0.00110 0.00079 0.00189 -1.10996 D32 -0.94997 0.00003 0.00039 0.00062 0.00102 -0.94895 D33 2.18380 0.00003 0.00031 0.00044 0.00076 2.18456 D34 3.06772 0.00002 0.00088 0.00060 0.00148 3.06920 D35 -0.08169 0.00001 0.00080 0.00042 0.00122 -0.08048 D36 1.09170 0.00000 0.00020 0.00063 0.00084 1.09254 D37 -2.05771 -0.00001 0.00012 0.00045 0.00058 -2.05714 D38 0.07174 -0.00002 -0.00132 -0.00097 -0.00230 0.06944 D39 -1.86328 0.00000 -0.00145 -0.00109 -0.00254 -1.86582 D40 0.11261 0.00001 -0.00052 -0.00079 -0.00130 0.11131 D41 -3.01503 -0.00001 -0.00084 -0.00124 -0.00208 -3.01711 D42 -3.02086 0.00002 -0.00043 -0.00060 -0.00103 -3.02189 D43 0.13469 0.00000 -0.00075 -0.00106 -0.00181 0.13288 D44 -3.13175 0.00001 0.00008 0.00014 0.00022 -3.13153 D45 0.01061 0.00001 -0.00012 0.00036 0.00023 0.01084 D46 0.00091 0.00000 -0.00001 -0.00006 -0.00007 0.00084 D47 -3.13992 0.00000 -0.00021 0.00015 -0.00006 -3.13998 D48 -3.12842 -0.00003 0.00004 -0.00116 -0.00112 -3.12954 D49 0.02030 0.00001 -0.00032 0.00048 0.00017 0.02047 D50 -0.00210 -0.00002 0.00039 -0.00066 -0.00027 -0.00237 D51 -3.13657 0.00002 0.00003 0.00099 0.00102 -3.13555 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.004439 0.001800 NO RMS Displacement 0.001337 0.001200 NO Predicted change in Energy=-6.506315D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595785 -0.321672 1.624324 2 6 0 -0.468921 0.887047 0.755822 3 6 0 0.344119 -1.383217 -0.321419 4 6 0 -0.186453 -1.482446 1.086374 5 1 0 -1.035692 -0.209602 2.608444 6 1 0 -0.234777 -2.450206 1.563112 7 1 0 0.651448 -2.346570 -0.774493 8 1 0 -0.820428 1.814573 1.242066 9 16 0 -1.528571 0.492883 -0.747387 10 8 0 -2.868418 0.210806 -0.251092 11 8 0 -0.716485 -0.928714 -1.193763 12 6 0 1.419257 -0.295130 -0.355854 13 6 0 0.916711 0.998043 0.174646 14 6 0 2.652568 -0.523071 -0.806888 15 6 0 1.590501 2.150985 0.139391 16 1 0 3.429217 0.229266 -0.831314 17 1 0 2.979984 -1.480915 -1.187411 18 1 0 2.580192 2.249481 -0.283505 19 1 0 1.209057 3.080094 0.535869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493784 0.000000 3 C 2.407534 2.641133 0.000000 4 C 1.343257 2.409055 1.507725 0.000000 5 H 1.083776 2.226225 3.444612 2.158248 0.000000 6 H 2.159799 3.441482 2.241661 1.079895 2.598941 7 H 3.377888 3.748782 1.108050 2.216216 4.342504 8 H 2.181772 1.104670 3.745199 3.361026 2.451655 9 S 2.675557 1.880920 2.684804 3.010962 3.463816 10 O 2.994258 2.688636 3.586955 3.442217 3.422363 11 O 2.885254 2.675661 1.446527 2.405532 3.882757 12 C 2.825280 2.489695 1.530046 2.463341 3.849826 13 C 2.476057 1.506672 2.498868 2.863747 3.345692 14 C 4.062407 3.764863 2.510870 3.544698 5.036469 15 C 3.619241 2.493742 3.775765 4.154054 4.308769 16 H 4.747034 4.259948 3.518227 4.436277 5.653314 17 H 4.694233 4.612846 2.776197 3.898259 5.670133 18 H 4.509708 3.497645 4.265906 4.843363 5.242621 19 H 4.001774 2.770098 4.626468 4.802840 4.489606 6 7 8 9 10 6 H 0.000000 7 H 2.502105 0.000000 8 H 4.316758 4.852632 0.000000 9 S 3.959051 3.579904 2.491236 0.000000 10 O 4.160335 4.382188 2.999309 1.456388 0.000000 11 O 3.185489 2.014285 3.670108 1.696960 2.611120 12 C 3.326051 2.230066 3.467042 3.076354 4.318692 13 C 3.891553 3.486784 2.196305 2.661717 3.889498 14 C 4.203274 2.707522 4.660954 4.303212 5.597211 15 C 5.150688 4.684549 2.672385 3.642017 4.878394 16 H 5.132027 3.788688 4.987142 4.965501 6.324334 17 H 4.340459 2.518320 5.586209 4.941313 6.159742 18 H 5.781099 5.008473 3.752429 4.492522 5.817611 19 H 5.807246 5.610406 2.493806 3.979323 5.047566 11 12 13 14 15 11 O 0.000000 12 C 2.380109 0.000000 13 C 2.872677 1.485355 0.000000 14 C 3.415369 1.332834 2.508067 0.000000 15 C 4.072350 2.501613 1.335856 3.028862 0.000000 16 H 4.319622 2.130960 2.813479 1.081569 2.831280 17 H 3.737493 2.129188 3.501076 1.081418 4.108743 18 H 4.668788 2.797865 2.131471 2.822448 1.080755 19 H 4.771780 3.497354 2.133280 4.107252 1.079786 16 17 18 19 16 H 0.000000 17 H 1.803701 0.000000 18 H 2.258807 3.859111 0.000000 19 H 3.863356 5.187358 1.800362 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 -0.541046 -0.131440 1.716089 2 6 0 -0.334591 0.958296 0.715467 3 6 0 0.402179 -1.456988 -0.058584 4 6 0 -0.171056 -1.364556 1.332852 5 1 0 -1.002300 0.116082 2.665061 6 1 0 -0.277148 -2.265452 1.918774 7 1 0 0.677087 -2.479792 -0.384273 8 1 0 -0.656183 1.951408 1.076856 9 16 0 -1.369424 0.432735 -0.764658 10 8 0 -2.734050 0.269286 -0.282844 11 8 0 -0.611833 -1.065293 -1.012940 12 6 0 1.526949 -0.427570 -0.185992 13 6 0 1.070197 0.939952 0.171138 14 6 0 2.760397 -0.760074 -0.566113 15 6 0 1.797218 2.050684 0.022050 16 1 0 3.571331 -0.049792 -0.653725 17 1 0 3.053614 -1.769596 -0.819790 18 1 0 2.801693 2.055711 -0.376739 19 1 0 1.448283 3.035910 0.293181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6656091 0.9801585 0.8637806 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2328302528 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000383 -0.000044 0.000009 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879034862E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040894 -0.000108312 -0.000034106 2 6 -0.000044972 0.000069914 0.000019035 3 6 0.000091252 -0.000057764 -0.000030226 4 6 -0.000075875 0.000087278 0.000075881 5 1 -0.000000517 0.000018292 0.000017065 6 1 0.000017964 -0.000021593 -0.000009178 7 1 -0.000006956 0.000007271 0.000009300 8 1 -0.000003623 -0.000004935 -0.000012441 9 16 -0.000090579 -0.000048985 0.000026718 10 8 0.000101486 0.000030076 -0.000037576 11 8 -0.000059704 0.000019796 -0.000025872 12 6 -0.000065356 0.000016092 0.000019897 13 6 0.000005638 -0.000022892 -0.000009086 14 6 0.000048487 -0.000013412 -0.000029112 15 6 0.000036260 0.000017300 0.000048036 16 1 0.000008251 -0.000000010 -0.000000824 17 1 0.000005143 -0.000000544 -0.000003438 18 1 -0.000000318 0.000005287 -0.000010887 19 1 -0.000007474 0.000007142 -0.000013183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108312 RMS 0.000041335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111996 RMS 0.000018808 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -8.78D-07 DEPred=-6.51D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 9.23D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00653 0.01368 0.01435 0.01975 0.02177 Eigenvalues --- 0.02604 0.02786 0.02862 0.02884 0.02907 Eigenvalues --- 0.03075 0.03642 0.04723 0.05410 0.06643 Eigenvalues --- 0.06801 0.07822 0.10330 0.11024 0.12043 Eigenvalues --- 0.12573 0.15268 0.15941 0.15998 0.16000 Eigenvalues --- 0.16002 0.16033 0.16912 0.19519 0.20817 Eigenvalues --- 0.24945 0.25068 0.28349 0.31462 0.31608 Eigenvalues --- 0.34388 0.34583 0.34819 0.35460 0.35861 Eigenvalues --- 0.35919 0.36076 0.36104 0.36111 0.36817 Eigenvalues --- 0.39018 0.46176 0.57028 0.61626 0.66272 Eigenvalues --- 0.98290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.32693061D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13812 -0.08437 -0.09122 0.03968 -0.00220 Iteration 1 RMS(Cart)= 0.00056891 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82284 0.00004 0.00008 -0.00003 0.00005 2.82289 R2 2.53839 -0.00006 -0.00006 -0.00005 -0.00012 2.53827 R3 2.04804 0.00002 0.00003 0.00003 0.00006 2.04810 R4 2.08752 -0.00001 0.00013 -0.00008 0.00005 2.08757 R5 3.55442 0.00001 -0.00013 0.00021 0.00008 3.55450 R6 2.84720 0.00003 0.00003 0.00003 0.00007 2.84727 R7 2.84919 0.00005 0.00018 0.00000 0.00017 2.84936 R8 2.09391 -0.00001 0.00006 -0.00006 0.00000 2.09391 R9 2.73354 0.00006 -0.00011 0.00018 0.00007 2.73361 R10 2.89137 0.00001 0.00006 -0.00001 0.00005 2.89142 R11 2.04071 0.00001 0.00000 0.00002 0.00002 2.04072 R12 2.75217 -0.00011 -0.00007 -0.00012 -0.00019 2.75198 R13 3.20679 -0.00001 0.00004 -0.00002 0.00002 3.20682 R14 2.80691 0.00002 0.00000 0.00008 0.00008 2.80699 R15 2.51869 0.00007 -0.00005 0.00016 0.00012 2.51881 R16 2.52440 0.00004 -0.00004 0.00010 0.00006 2.52446 R17 2.04387 0.00001 0.00000 0.00002 0.00002 2.04389 R18 2.04358 0.00000 -0.00001 0.00002 0.00001 2.04359 R19 2.04233 0.00000 0.00000 0.00001 0.00001 2.04234 R20 2.04050 0.00000 0.00000 0.00001 0.00002 2.04052 A1 2.02697 0.00001 0.00003 0.00005 0.00008 2.02704 A2 2.07002 -0.00002 0.00003 -0.00009 -0.00007 2.06996 A3 2.18549 0.00001 -0.00005 0.00005 0.00000 2.18548 A4 1.97846 0.00001 0.00004 0.00005 0.00009 1.97855 A5 1.82063 0.00000 0.00001 0.00004 0.00005 1.82068 A6 1.94119 -0.00001 -0.00008 -0.00011 -0.00019 1.94100 A7 1.92673 0.00000 0.00003 -0.00007 -0.00004 1.92669 A8 1.98294 0.00000 0.00000 0.00005 0.00006 1.98299 A9 1.79802 0.00001 0.00000 0.00003 0.00003 1.79805 A10 2.00664 0.00001 0.00002 -0.00003 -0.00001 2.00663 A11 1.90260 -0.00001 -0.00006 -0.00013 -0.00018 1.90242 A12 1.89135 -0.00001 -0.00004 0.00010 0.00005 1.89140 A13 1.80282 0.00000 0.00009 -0.00001 0.00008 1.80290 A14 1.99784 0.00000 -0.00005 0.00006 0.00001 1.99785 A15 1.85271 0.00001 0.00005 0.00000 0.00004 1.85276 A16 2.00899 0.00001 0.00002 0.00003 0.00005 2.00904 A17 2.19442 0.00002 -0.00001 0.00011 0.00010 2.19452 A18 2.07937 -0.00003 -0.00001 -0.00014 -0.00015 2.07922 A19 1.86140 -0.00001 -0.00009 -0.00002 -0.00010 1.86130 A20 1.68723 0.00001 0.00011 0.00004 0.00016 1.68739 A21 1.94727 0.00000 0.00019 0.00011 0.00029 1.94756 A22 2.04369 -0.00001 -0.00006 -0.00002 -0.00008 2.04361 A23 1.95342 0.00000 0.00006 0.00006 0.00012 1.95354 A24 2.13674 -0.00001 -0.00002 -0.00007 -0.00009 2.13665 A25 2.19300 0.00000 -0.00004 0.00001 -0.00003 2.19297 A26 1.96577 0.00000 0.00000 -0.00001 0.00000 1.96576 A27 2.13842 0.00000 0.00004 -0.00003 0.00000 2.13842 A28 2.17892 0.00001 -0.00004 0.00004 0.00000 2.17892 A29 2.15692 0.00000 -0.00001 0.00003 0.00002 2.15694 A30 2.15401 0.00000 0.00000 0.00002 0.00003 2.15404 A31 1.97225 -0.00001 0.00001 -0.00005 -0.00005 1.97220 A32 2.15421 0.00000 -0.00001 0.00003 0.00002 2.15423 A33 2.15888 0.00000 -0.00001 -0.00001 -0.00001 2.15886 A34 1.97007 0.00000 0.00002 -0.00002 0.00000 1.97007 D1 3.13924 0.00000 -0.00002 -0.00008 -0.00010 3.13914 D2 1.04261 0.00000 -0.00008 -0.00005 -0.00013 1.04248 D3 -0.88415 0.00000 -0.00005 -0.00006 -0.00011 -0.88426 D4 0.03587 0.00000 -0.00015 -0.00012 -0.00027 0.03560 D5 -2.06076 -0.00001 -0.00021 -0.00009 -0.00031 -2.06106 D6 2.29567 0.00000 -0.00018 -0.00010 -0.00029 2.29538 D7 0.00185 0.00000 -0.00003 -0.00005 -0.00007 0.00177 D8 -3.10862 0.00000 -0.00024 -0.00006 -0.00030 -3.10892 D9 3.10236 0.00000 0.00011 0.00000 0.00011 3.10247 D10 -0.00811 0.00000 -0.00010 -0.00001 -0.00011 -0.00822 D11 0.99712 0.00001 0.00040 0.00044 0.00084 0.99795 D12 -1.00859 0.00001 0.00018 0.00031 0.00049 -1.00810 D13 -1.13392 0.00001 0.00033 0.00039 0.00072 -1.13320 D14 -3.13963 0.00000 0.00011 0.00026 0.00037 -3.13926 D15 3.02623 0.00000 0.00031 0.00034 0.00066 3.02689 D16 1.02052 0.00000 0.00009 0.00021 0.00031 1.02083 D17 0.78709 0.00000 0.00019 0.00040 0.00060 0.78769 D18 -2.36732 0.00000 0.00027 0.00050 0.00077 -2.36655 D19 3.04453 0.00001 0.00018 0.00042 0.00060 3.04513 D20 -0.10989 0.00001 0.00026 0.00051 0.00077 -0.10911 D21 -1.15413 0.00001 0.00021 0.00039 0.00060 -1.15353 D22 1.97464 0.00001 0.00029 0.00048 0.00077 1.97541 D23 -3.10956 0.00000 -0.00012 0.00004 -0.00008 -3.10964 D24 0.00310 0.00001 0.00007 0.00006 0.00013 0.00323 D25 -1.09565 0.00000 -0.00004 -0.00008 -0.00011 -1.09577 D26 2.01701 0.00001 0.00016 -0.00006 0.00010 2.01711 D27 0.91348 0.00000 -0.00003 -0.00010 -0.00013 0.91334 D28 -2.25704 0.00000 0.00016 -0.00008 0.00008 -2.25696 D29 0.92398 0.00000 0.00018 0.00036 0.00054 0.92452 D30 3.06549 0.00000 0.00023 0.00025 0.00048 3.06597 D31 -1.10996 0.00001 0.00023 0.00032 0.00055 -1.10941 D32 -0.94895 0.00001 0.00018 0.00048 0.00065 -0.94829 D33 2.18456 0.00001 0.00007 0.00056 0.00063 2.18519 D34 3.06920 0.00001 0.00023 0.00039 0.00062 3.06981 D35 -0.08048 0.00001 0.00012 0.00047 0.00059 -0.07988 D36 1.09254 0.00000 0.00012 0.00037 0.00049 1.09303 D37 -2.05714 -0.00001 0.00001 0.00045 0.00047 -2.05667 D38 0.06944 -0.00001 -0.00024 -0.00044 -0.00068 0.06876 D39 -1.86582 0.00000 -0.00025 -0.00047 -0.00072 -1.86655 D40 0.11131 -0.00001 -0.00023 -0.00060 -0.00082 0.11048 D41 -3.01711 -0.00001 -0.00031 -0.00069 -0.00100 -3.01811 D42 -3.02189 -0.00001 -0.00012 -0.00068 -0.00080 -3.02269 D43 0.13288 -0.00001 -0.00020 -0.00078 -0.00098 0.13190 D44 -3.13153 0.00000 0.00001 0.00004 0.00006 -3.13147 D45 0.01084 0.00000 0.00017 -0.00011 0.00006 0.01090 D46 0.00084 0.00000 -0.00011 0.00014 0.00003 0.00087 D47 -3.13998 0.00000 0.00005 -0.00001 0.00004 -3.13994 D48 -3.12954 0.00001 0.00004 0.00014 0.00018 -3.12936 D49 0.02047 -0.00001 -0.00019 -0.00034 -0.00053 0.01993 D50 -0.00237 0.00001 0.00013 0.00024 0.00038 -0.00199 D51 -3.13555 -0.00001 -0.00010 -0.00023 -0.00034 -3.13589 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001907 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-1.010696D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595920 -0.321523 1.624314 2 6 0 -0.469135 0.887080 0.755597 3 6 0 0.344251 -1.383473 -0.321163 4 6 0 -0.186418 -1.482331 1.086719 5 1 0 -1.035813 -0.209239 2.608451 6 1 0 -0.234405 -2.449997 1.563703 7 1 0 0.651795 -2.346924 -0.773878 8 1 0 -0.820896 1.814700 1.241533 9 16 0 -1.528390 0.492485 -0.747828 10 8 0 -2.868430 0.211396 -0.251792 11 8 0 -0.716599 -0.929502 -1.193549 12 6 0 1.419152 -0.295127 -0.356001 13 6 0 0.916695 0.998011 0.174786 14 6 0 2.652352 -0.522898 -0.807608 15 6 0 1.590795 2.150828 0.140224 16 1 0 3.428921 0.229529 -0.832323 17 1 0 2.979745 -1.480664 -1.188356 18 1 0 2.580549 2.249334 -0.282536 19 1 0 1.209277 3.079948 0.536627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493810 0.000000 3 C 2.407600 2.641291 0.000000 4 C 1.343195 2.409083 1.507818 0.000000 5 H 1.083808 2.226232 3.444712 2.158217 0.000000 6 H 2.159807 3.441543 2.241659 1.079905 2.598991 7 H 3.377923 3.748941 1.108049 2.216291 4.342565 8 H 2.181877 1.104694 3.745384 3.361093 2.451731 9 S 2.675662 1.880960 2.684781 3.011038 3.464052 10 O 2.994675 2.688493 3.587441 3.442893 3.422924 11 O 2.885230 2.675888 1.446564 2.405480 3.882767 12 C 2.825395 2.489757 1.530073 2.463483 3.849962 13 C 2.475945 1.506708 2.499024 2.863664 3.345513 14 C 4.062766 3.765013 2.510886 3.545081 5.036904 15 C 3.618945 2.493803 3.775981 4.153815 4.308263 16 H 4.747428 4.260129 3.518274 4.436650 5.653786 17 H 4.694688 4.613018 2.776202 3.898789 5.670711 18 H 4.509472 3.497718 4.266123 4.843169 5.242181 19 H 4.001476 2.770141 4.626684 4.802599 4.489057 6 7 8 9 10 6 H 0.000000 7 H 2.502051 0.000000 8 H 4.316875 4.852816 0.000000 9 S 3.959265 3.579963 2.491257 0.000000 10 O 4.161385 4.382871 2.998833 1.456286 0.000000 11 O 3.185413 2.014376 3.670306 1.696974 2.611308 12 C 3.326106 2.230096 3.467175 3.076015 4.318655 13 C 3.891385 3.486936 2.196395 2.661807 3.889460 14 C 4.203593 2.707479 4.661201 4.302695 5.597066 15 C 5.150266 4.684771 2.672474 3.642534 4.878500 16 H 5.132325 3.788662 4.987444 4.965000 6.324079 17 H 4.340989 2.518243 5.586471 4.940715 6.159656 18 H 5.780682 5.008703 3.752535 4.492928 5.817689 19 H 5.806841 5.610629 2.493862 3.979901 5.047562 11 12 13 14 15 11 O 0.000000 12 C 2.380199 0.000000 13 C 2.873202 1.485397 0.000000 14 C 3.415275 1.332895 2.508140 0.000000 15 C 4.073260 2.501679 1.335887 3.028877 0.000000 16 H 4.319626 2.131037 2.813559 1.081581 2.831244 17 H 3.737213 2.129263 3.501165 1.081421 4.108776 18 H 4.669703 2.797950 2.131517 2.822432 1.080760 19 H 4.772651 3.497423 2.133307 4.107302 1.079794 16 17 18 19 16 H 0.000000 17 H 1.803685 0.000000 18 H 2.258675 3.859113 0.000000 19 H 3.863384 5.187418 1.800371 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 -0.540996 -0.130444 1.716248 2 6 0 -0.334672 0.958722 0.714942 3 6 0 0.402199 -1.457171 -0.057650 4 6 0 -0.170956 -1.363739 1.333852 5 1 0 -1.002106 0.117717 2.665160 6 1 0 -0.276698 -2.264274 1.920410 7 1 0 0.677216 -2.480191 -0.382564 8 1 0 -0.656410 1.952071 1.075625 9 16 0 -1.369319 0.432123 -0.764995 10 8 0 -2.734040 0.269909 -0.283340 11 8 0 -0.612165 -1.066344 -1.012043 12 6 0 1.526797 -0.427650 -0.186056 13 6 0 1.070239 0.940043 0.170841 14 6 0 2.760097 -0.760274 -0.566768 15 6 0 1.797588 2.050619 0.021917 16 1 0 3.570993 -0.050015 -0.655070 17 1 0 3.053219 -1.769868 -0.820285 18 1 0 2.802079 2.055448 -0.376852 19 1 0 1.448665 3.035984 0.292593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653511 0.9801219 0.8637802 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2266815541 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000242 -0.000019 0.000029 Ang= 0.03 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) = -0.340880263118E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012979 -0.000033191 0.000001391 2 6 -0.000011338 0.000043579 0.000001065 3 6 0.000050787 -0.000020353 0.000006779 4 6 -0.000012356 0.000026796 0.000004502 5 1 -0.000000154 0.000015911 0.000004014 6 1 0.000007348 -0.000015347 -0.000009016 7 1 -0.000011863 0.000015542 0.000010707 8 1 0.000004194 -0.000023541 -0.000017660 9 16 -0.000012937 -0.000010435 0.000003702 10 8 0.000024997 -0.000002941 -0.000011572 11 8 -0.000031256 0.000021240 -0.000004344 12 6 -0.000011196 0.000007341 0.000015366 13 6 0.000016534 -0.000017897 -0.000011080 14 6 -0.000017287 0.000005099 -0.000003441 15 6 -0.000006701 -0.000007371 0.000001644 16 1 -0.000002196 -0.000002026 -0.000000366 17 1 -0.000001361 0.000001562 0.000000050 18 1 0.000000931 -0.000001296 0.000005994 19 1 0.000000875 -0.000002673 0.000002265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050787 RMS 0.000015328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028871 RMS 0.000008091 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -1.23D-07 DEPred=-1.01D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.68D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00476 0.01302 0.01479 0.01939 0.02201 Eigenvalues --- 0.02609 0.02806 0.02859 0.02884 0.02923 Eigenvalues --- 0.03134 0.04062 0.04611 0.05397 0.06715 Eigenvalues --- 0.06753 0.07831 0.09910 0.10954 0.12021 Eigenvalues --- 0.12543 0.14885 0.15935 0.15998 0.16000 Eigenvalues --- 0.16003 0.16050 0.16831 0.19925 0.20842 Eigenvalues --- 0.24956 0.25072 0.26875 0.31420 0.31734 Eigenvalues --- 0.34435 0.34653 0.35100 0.35425 0.35855 Eigenvalues --- 0.35922 0.36074 0.36085 0.36442 0.37127 Eigenvalues --- 0.38903 0.49323 0.57036 0.63127 0.68946 Eigenvalues --- 0.96681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.56837924D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27547 -0.21674 -0.10539 0.04875 -0.00210 Iteration 1 RMS(Cart)= 0.00052079 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82289 0.00001 0.00005 0.00001 0.00007 2.82296 R2 2.53827 -0.00001 -0.00006 0.00000 -0.00006 2.53821 R3 2.04810 0.00001 0.00003 0.00001 0.00004 2.04814 R4 2.08757 -0.00003 0.00001 -0.00007 -0.00006 2.08751 R5 3.55450 0.00000 0.00002 -0.00004 -0.00002 3.55448 R6 2.84727 0.00000 0.00003 -0.00001 0.00002 2.84729 R7 2.84936 -0.00001 0.00007 0.00000 0.00008 2.84944 R8 2.09391 -0.00002 -0.00002 -0.00004 -0.00005 2.09386 R9 2.73361 0.00002 0.00003 0.00005 0.00008 2.73369 R10 2.89142 -0.00002 0.00001 -0.00005 -0.00004 2.89138 R11 2.04072 0.00001 0.00002 0.00001 0.00004 2.04076 R12 2.75198 -0.00003 -0.00005 -0.00004 -0.00010 2.75189 R13 3.20682 -0.00002 -0.00002 0.00001 0.00000 3.20681 R14 2.80699 -0.00002 0.00003 -0.00009 -0.00006 2.80693 R15 2.51881 -0.00002 0.00004 -0.00006 -0.00002 2.51879 R16 2.52446 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R17 2.04389 0.00000 0.00001 -0.00001 0.00000 2.04389 R18 2.04359 0.00000 0.00000 -0.00001 -0.00001 2.04358 R19 2.04234 0.00000 0.00001 -0.00001 0.00000 2.04234 R20 2.04052 0.00000 0.00000 -0.00001 0.00000 2.04051 A1 2.02704 0.00000 0.00003 -0.00001 0.00002 2.02706 A2 2.06996 -0.00001 -0.00006 -0.00006 -0.00011 2.06985 A3 2.18548 0.00002 0.00003 0.00007 0.00010 2.18559 A4 1.97855 0.00000 0.00004 0.00002 0.00005 1.97860 A5 1.82068 0.00000 -0.00001 0.00006 0.00005 1.82073 A6 1.94100 -0.00001 -0.00009 -0.00009 -0.00017 1.94083 A7 1.92669 0.00000 0.00002 -0.00007 -0.00005 1.92664 A8 1.98299 0.00000 0.00002 0.00003 0.00004 1.98304 A9 1.79805 0.00000 0.00002 0.00007 0.00008 1.79813 A10 2.00663 0.00000 0.00002 -0.00003 -0.00001 2.00662 A11 1.90242 0.00000 -0.00005 -0.00003 -0.00008 1.90234 A12 1.89140 0.00000 -0.00001 0.00005 0.00005 1.89145 A13 1.80290 0.00000 0.00001 -0.00001 0.00000 1.80290 A14 1.99785 0.00001 0.00003 0.00003 0.00006 1.99791 A15 1.85276 0.00000 -0.00001 -0.00002 -0.00003 1.85273 A16 2.00904 0.00000 0.00003 0.00000 0.00003 2.00907 A17 2.19452 0.00002 0.00006 0.00008 0.00014 2.19466 A18 2.07922 -0.00002 -0.00009 -0.00008 -0.00016 2.07906 A19 1.86130 0.00000 -0.00004 0.00002 -0.00002 1.86128 A20 1.68739 0.00000 0.00007 0.00001 0.00008 1.68747 A21 1.94756 -0.00001 0.00006 -0.00006 0.00000 1.94756 A22 2.04361 0.00000 -0.00002 -0.00002 -0.00004 2.04357 A23 1.95354 0.00001 0.00005 0.00004 0.00009 1.95363 A24 2.13665 -0.00001 -0.00004 -0.00002 -0.00006 2.13659 A25 2.19297 0.00000 -0.00001 -0.00002 -0.00003 2.19294 A26 1.96576 0.00000 0.00001 0.00001 0.00002 1.96578 A27 2.13842 -0.00001 -0.00001 -0.00002 -0.00002 2.13840 A28 2.17892 0.00000 0.00000 0.00001 0.00001 2.17893 A29 2.15694 0.00000 0.00001 0.00000 0.00001 2.15695 A30 2.15404 0.00000 0.00001 -0.00001 0.00000 2.15404 A31 1.97220 0.00000 -0.00002 0.00001 -0.00001 1.97220 A32 2.15423 0.00000 0.00001 0.00000 0.00001 2.15424 A33 2.15886 0.00000 0.00000 -0.00001 -0.00002 2.15885 A34 1.97007 0.00000 0.00000 0.00001 0.00001 1.97008 D1 3.13914 0.00000 -0.00003 -0.00003 -0.00006 3.13908 D2 1.04248 0.00000 -0.00008 0.00002 -0.00006 1.04242 D3 -0.88426 0.00000 -0.00006 -0.00005 -0.00011 -0.88437 D4 0.03560 0.00000 -0.00011 -0.00007 -0.00019 0.03541 D5 -2.06106 0.00000 -0.00016 -0.00003 -0.00019 -2.06125 D6 2.29538 0.00000 -0.00014 -0.00010 -0.00024 2.29515 D7 0.00177 0.00000 0.00002 -0.00005 -0.00003 0.00174 D8 -3.10892 0.00000 -0.00014 -0.00001 -0.00015 -3.10907 D9 3.10247 0.00000 0.00010 0.00000 0.00010 3.10257 D10 -0.00822 0.00000 -0.00005 0.00004 -0.00002 -0.00824 D11 0.99795 0.00000 0.00019 0.00007 0.00025 0.99821 D12 -1.00810 0.00000 0.00011 0.00012 0.00023 -1.00787 D13 -1.13320 0.00000 0.00014 0.00005 0.00019 -1.13301 D14 -3.13926 0.00000 0.00006 0.00011 0.00017 -3.13909 D15 3.02689 -0.00001 0.00009 0.00002 0.00011 3.02700 D16 1.02083 0.00000 0.00002 0.00008 0.00009 1.02092 D17 0.78769 0.00001 0.00016 0.00032 0.00048 0.78817 D18 -2.36655 0.00001 0.00029 0.00045 0.00074 -2.36581 D19 3.04513 0.00000 0.00015 0.00029 0.00044 3.04557 D20 -0.10911 0.00000 0.00028 0.00042 0.00070 -0.10841 D21 -1.15353 0.00000 0.00020 0.00025 0.00045 -1.15308 D22 1.97541 0.00000 0.00033 0.00039 0.00071 1.97612 D23 -3.10964 0.00000 -0.00002 0.00005 0.00003 -3.10962 D24 0.00323 0.00000 0.00013 0.00001 0.00014 0.00337 D25 -1.09577 0.00000 -0.00003 -0.00001 -0.00004 -1.09580 D26 2.01711 0.00000 0.00012 -0.00004 0.00008 2.01719 D27 0.91334 0.00000 -0.00007 -0.00002 -0.00009 0.91326 D28 -2.25696 0.00000 0.00008 -0.00006 0.00002 -2.25694 D29 0.92452 0.00000 0.00007 0.00019 0.00026 0.92478 D30 3.06597 0.00000 0.00007 0.00013 0.00020 3.06618 D31 -1.10941 0.00000 0.00011 0.00015 0.00026 -1.10915 D32 -0.94829 0.00000 0.00019 0.00027 0.00046 -0.94784 D33 2.18519 0.00000 0.00014 0.00046 0.00060 2.18579 D34 3.06981 0.00000 0.00015 0.00024 0.00038 3.07020 D35 -0.07988 0.00000 0.00010 0.00043 0.00052 -0.07936 D36 1.09303 0.00000 0.00013 0.00024 0.00037 1.09340 D37 -2.05667 0.00000 0.00008 0.00043 0.00051 -2.05616 D38 0.06876 0.00000 -0.00012 -0.00021 -0.00033 0.06843 D39 -1.86655 0.00000 -0.00011 -0.00022 -0.00034 -1.86688 D40 0.11048 -0.00001 -0.00022 -0.00040 -0.00063 0.10986 D41 -3.01811 -0.00001 -0.00035 -0.00054 -0.00089 -3.01900 D42 -3.02269 -0.00001 -0.00017 -0.00060 -0.00077 -3.02346 D43 0.13190 -0.00001 -0.00030 -0.00074 -0.00104 0.13086 D44 -3.13147 0.00000 0.00009 -0.00018 -0.00009 -3.13156 D45 0.01090 0.00000 0.00004 -0.00007 -0.00002 0.01088 D46 0.00087 0.00000 0.00003 0.00004 0.00007 0.00094 D47 -3.13994 0.00000 -0.00001 0.00015 0.00014 -3.13980 D48 -3.12936 -0.00001 -0.00014 -0.00014 -0.00028 -3.12964 D49 0.01993 0.00000 -0.00008 -0.00009 -0.00018 0.01976 D50 -0.00199 0.00000 0.00000 0.00001 0.00001 -0.00198 D51 -3.13589 0.00000 0.00006 0.00006 0.00012 -3.13577 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002089 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-3.449111D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596022 -0.321307 1.624297 2 6 0 -0.469309 0.887150 0.755306 3 6 0 0.344371 -1.383630 -0.320909 4 6 0 -0.186367 -1.482169 1.087013 5 1 0 -1.035909 -0.208714 2.608424 6 1 0 -0.234106 -2.449791 1.564155 7 1 0 0.652005 -2.347155 -0.773336 8 1 0 -0.821240 1.814830 1.240935 9 16 0 -1.528305 0.492155 -0.748184 10 8 0 -2.868404 0.211351 -0.252296 11 8 0 -0.716605 -0.930037 -1.193410 12 6 0 1.419062 -0.295114 -0.356085 13 6 0 0.916672 0.997971 0.174807 14 6 0 2.652090 -0.522710 -0.808222 15 6 0 1.591039 2.150639 0.140861 16 1 0 3.428542 0.229823 -0.833286 17 1 0 2.979437 -1.480414 -1.189155 18 1 0 2.581001 2.249051 -0.281431 19 1 0 1.209575 3.079705 0.537439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493844 0.000000 3 C 2.407633 2.641355 0.000000 4 C 1.343165 2.409099 1.507858 0.000000 5 H 1.083828 2.226208 3.444792 2.158263 0.000000 6 H 2.159871 3.441618 2.241607 1.079924 2.599194 7 H 3.377910 3.748976 1.108020 2.216296 4.342613 8 H 2.181919 1.104663 3.745417 3.361095 2.451702 9 S 2.675732 1.880951 2.684781 3.011096 3.464173 10 O 2.994837 2.688424 3.587562 3.443121 3.423188 11 O 2.885232 2.675971 1.446608 2.405479 3.882809 12 C 2.825450 2.489757 1.530054 2.463541 3.850021 13 C 2.475835 1.506720 2.499057 2.863548 3.345318 14 C 4.062997 3.765031 2.510821 3.545323 5.037201 15 C 3.618610 2.493789 3.776038 4.153513 4.307699 16 H 4.747692 4.260159 3.518220 4.436895 5.654114 17 H 4.694992 4.613040 2.776110 3.899135 5.671140 18 H 4.509103 3.497712 4.266197 4.842826 5.241555 19 H 4.001041 2.770093 4.626738 4.802227 4.488305 6 7 8 9 10 6 H 0.000000 7 H 2.501918 0.000000 8 H 4.316965 4.852819 0.000000 9 S 3.959408 3.579953 2.491185 0.000000 10 O 4.161815 4.383003 2.998627 1.456235 0.000000 11 O 3.185377 2.014393 3.670324 1.696972 2.611265 12 C 3.326097 2.230100 3.467173 3.075794 4.318524 13 C 3.891226 3.486960 2.196412 2.661894 3.889472 14 C 4.203800 2.707426 4.661239 4.302239 5.596762 15 C 5.149842 4.684836 2.672456 3.642977 4.878733 16 H 5.132548 3.788610 4.987514 4.964514 6.323719 17 H 4.341344 2.518151 5.586512 4.940164 6.159303 18 H 5.780149 5.008803 3.752517 4.493433 5.817996 19 H 5.806349 5.610689 2.493797 3.980481 5.047876 11 12 13 14 15 11 O 0.000000 12 C 2.380192 0.000000 13 C 2.873469 1.485366 0.000000 14 C 3.415024 1.332885 2.508085 0.000000 15 C 4.073826 2.501647 1.335877 3.028758 0.000000 16 H 4.319399 2.131030 2.813503 1.081578 2.831063 17 H 3.736797 2.129251 3.501111 1.081417 4.108666 18 H 4.670386 2.797936 2.131512 2.822272 1.080759 19 H 4.773263 3.497381 2.133287 4.107195 1.079794 16 17 18 19 16 H 0.000000 17 H 1.803676 0.000000 18 H 2.258352 3.858966 0.000000 19 H 3.863229 5.187314 1.800373 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 -0.540970 -0.129376 1.716364 2 6 0 -0.334645 0.959190 0.714354 3 6 0 0.402097 -1.457284 -0.056763 4 6 0 -0.170992 -1.362898 1.334746 5 1 0 -1.001950 0.119528 2.665168 6 1 0 -0.276566 -2.263133 1.921828 7 1 0 0.677023 -2.480513 -0.380997 8 1 0 -0.656375 1.952755 1.074351 9 16 0 -1.369240 0.431734 -0.765301 10 8 0 -2.733988 0.270168 -0.283657 11 8 0 -0.612430 -1.067077 -1.011305 12 6 0 1.526636 -0.427833 -0.186028 13 6 0 1.070358 0.940021 0.170477 14 6 0 2.759709 -0.760663 -0.567258 15 6 0 1.798092 2.050352 0.021694 16 1 0 3.570595 -0.050485 -0.656268 17 1 0 3.052632 -1.770357 -0.820593 18 1 0 2.802743 2.054837 -0.376673 19 1 0 1.449375 3.035838 0.292190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652539 0.9801059 0.8638129 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2262540432 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000230 -0.000015 0.000056 Ang= 0.03 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) = -0.340880727074E-01 A.U. after 9 cycles NFock= 8 Conv=0.70D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001534 0.000009268 0.000016233 2 6 0.000002224 0.000007854 -0.000008814 3 6 0.000002706 0.000002425 0.000019924 4 6 0.000015042 -0.000008325 -0.000023782 5 1 0.000001337 0.000005374 -0.000005624 6 1 -0.000001350 -0.000001692 -0.000004535 7 1 -0.000007139 0.000007960 0.000006520 8 1 0.000002317 -0.000014519 -0.000008863 9 16 0.000024263 0.000000753 -0.000010175 10 8 -0.000018952 -0.000013116 0.000003385 11 8 -0.000007703 0.000015514 0.000007797 12 6 -0.000013742 -0.000005073 0.000007768 13 6 -0.000001407 -0.000011762 0.000004825 14 6 0.000001403 0.000001986 -0.000012401 15 6 0.000000844 0.000005570 0.000004294 16 1 0.000000021 -0.000000836 -0.000000184 17 1 0.000001018 -0.000001879 0.000001697 18 1 0.000000160 0.000000636 0.000001685 19 1 0.000000493 -0.000000138 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024263 RMS 0.000008947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024523 RMS 0.000005497 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 DE= -4.64D-08 DEPred=-3.45D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.76D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00339 0.01188 0.01458 0.01931 0.02229 Eigenvalues --- 0.02604 0.02816 0.02856 0.02899 0.02949 Eigenvalues --- 0.03125 0.04182 0.04576 0.05363 0.06731 Eigenvalues --- 0.06789 0.07804 0.10237 0.11128 0.12107 Eigenvalues --- 0.12623 0.14866 0.15974 0.15998 0.16000 Eigenvalues --- 0.16006 0.16056 0.16750 0.19346 0.20848 Eigenvalues --- 0.24846 0.24991 0.25609 0.31446 0.32229 Eigenvalues --- 0.34077 0.34620 0.34863 0.35538 0.35845 Eigenvalues --- 0.35916 0.35999 0.36076 0.36204 0.37351 Eigenvalues --- 0.39207 0.51391 0.57045 0.63321 0.70448 Eigenvalues --- 1.02014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.58572 -0.55144 -0.10675 0.07874 -0.00628 Iteration 1 RMS(Cart)= 0.00046953 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82296 0.00000 0.00003 0.00000 0.00003 2.82298 R2 2.53821 0.00001 -0.00002 0.00001 -0.00001 2.53820 R3 2.04814 -0.00001 0.00002 -0.00002 0.00000 2.04814 R4 2.08751 -0.00002 -0.00007 0.00000 -0.00007 2.08744 R5 3.55448 0.00000 0.00002 -0.00001 0.00000 3.55449 R6 2.84729 -0.00001 0.00001 0.00000 0.00001 2.84730 R7 2.84944 -0.00002 0.00000 -0.00001 -0.00001 2.84943 R8 2.09386 -0.00001 -0.00005 0.00000 -0.00005 2.09380 R9 2.73369 0.00000 0.00010 -0.00007 0.00003 2.73372 R10 2.89138 -0.00001 -0.00003 -0.00001 -0.00004 2.89134 R11 2.04076 0.00000 0.00002 -0.00001 0.00001 2.04077 R12 2.75189 0.00002 -0.00003 0.00001 -0.00002 2.75186 R13 3.20681 -0.00002 -0.00004 0.00001 -0.00003 3.20678 R14 2.80693 0.00000 -0.00004 0.00003 -0.00001 2.80693 R15 2.51879 0.00001 0.00000 0.00003 0.00002 2.51881 R16 2.52444 0.00001 -0.00001 0.00002 0.00002 2.52446 R17 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R18 2.04358 0.00000 0.00000 0.00001 0.00000 2.04359 R19 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R20 2.04051 0.00000 0.00000 0.00000 0.00000 2.04052 A1 2.02706 0.00000 0.00000 -0.00003 -0.00003 2.02703 A2 2.06985 0.00000 -0.00008 0.00001 -0.00007 2.06977 A3 2.18559 0.00001 0.00008 0.00002 0.00010 2.18569 A4 1.97860 0.00000 0.00002 -0.00002 0.00000 1.97861 A5 1.82073 0.00000 0.00002 0.00003 0.00005 1.82078 A6 1.94083 0.00000 -0.00010 -0.00004 -0.00014 1.94069 A7 1.92664 0.00000 -0.00003 -0.00002 -0.00006 1.92658 A8 1.98304 0.00000 0.00003 0.00000 0.00003 1.98306 A9 1.79813 0.00000 0.00006 0.00007 0.00013 1.79826 A10 2.00662 -0.00001 0.00000 -0.00003 -0.00004 2.00658 A11 1.90234 0.00000 -0.00003 0.00002 -0.00001 1.90233 A12 1.89145 0.00000 0.00003 0.00006 0.00009 1.89154 A13 1.80290 0.00000 -0.00002 -0.00001 -0.00004 1.80286 A14 1.99791 0.00000 0.00006 -0.00001 0.00005 1.99796 A15 1.85273 0.00000 -0.00005 -0.00002 -0.00007 1.85266 A16 2.00907 0.00000 0.00002 0.00000 0.00002 2.00908 A17 2.19466 0.00000 0.00009 -0.00001 0.00008 2.19474 A18 2.07906 0.00000 -0.00011 0.00001 -0.00010 2.07896 A19 1.86128 0.00001 0.00000 0.00003 0.00003 1.86131 A20 1.68747 0.00000 0.00002 0.00000 0.00002 1.68748 A21 1.94756 -0.00001 -0.00005 -0.00006 -0.00010 1.94746 A22 2.04357 0.00001 0.00000 -0.00001 -0.00001 2.04355 A23 1.95363 0.00000 0.00004 -0.00001 0.00003 1.95365 A24 2.13659 0.00000 -0.00003 -0.00001 -0.00004 2.13655 A25 2.19294 0.00000 -0.00001 0.00002 0.00001 2.19295 A26 1.96578 0.00000 0.00002 -0.00001 0.00000 1.96579 A27 2.13840 -0.00001 -0.00003 -0.00001 -0.00004 2.13836 A28 2.17893 0.00001 0.00001 0.00003 0.00004 2.17897 A29 2.15695 0.00000 0.00001 0.00001 0.00001 2.15696 A30 2.15404 0.00000 0.00000 0.00000 0.00000 2.15404 A31 1.97220 0.00000 -0.00001 0.00000 -0.00001 1.97219 A32 2.15424 0.00000 0.00001 0.00001 0.00001 2.15425 A33 2.15885 0.00000 -0.00001 0.00000 -0.00001 2.15884 A34 1.97008 0.00000 0.00000 -0.00001 -0.00001 1.97007 D1 3.13908 0.00000 -0.00003 -0.00002 -0.00005 3.13903 D2 1.04242 0.00000 -0.00001 0.00000 -0.00001 1.04241 D3 -0.88437 0.00000 -0.00005 -0.00008 -0.00013 -0.88450 D4 0.03541 0.00000 -0.00008 -0.00001 -0.00009 0.03531 D5 -2.06125 0.00000 -0.00007 0.00001 -0.00006 -2.06131 D6 2.29515 0.00000 -0.00011 -0.00007 -0.00018 2.29497 D7 0.00174 0.00000 -0.00001 -0.00003 -0.00004 0.00170 D8 -3.10907 0.00000 -0.00004 0.00002 -0.00002 -3.10908 D9 3.10257 0.00000 0.00004 -0.00004 0.00001 3.10258 D10 -0.00824 0.00000 0.00001 0.00002 0.00003 -0.00821 D11 0.99821 -0.00001 0.00002 -0.00002 0.00000 0.99821 D12 -1.00787 0.00000 0.00006 0.00004 0.00010 -1.00777 D13 -1.13301 0.00000 0.00000 0.00000 0.00000 -1.13301 D14 -3.13909 0.00000 0.00004 0.00005 0.00010 -3.13899 D15 3.02700 -0.00001 -0.00005 -0.00002 -0.00008 3.02693 D16 1.02092 0.00000 -0.00001 0.00003 0.00002 1.02095 D17 0.78817 0.00001 0.00024 0.00026 0.00050 0.78868 D18 -2.36581 0.00000 0.00034 0.00031 0.00064 -2.36517 D19 3.04557 0.00000 0.00021 0.00019 0.00041 3.04598 D20 -0.10841 0.00000 0.00031 0.00024 0.00055 -0.10787 D21 -1.15308 0.00000 0.00023 0.00021 0.00043 -1.15264 D22 1.97612 0.00000 0.00033 0.00025 0.00057 1.97670 D23 -3.10962 0.00000 0.00006 0.00002 0.00008 -3.10954 D24 0.00337 0.00000 0.00009 -0.00003 0.00006 0.00344 D25 -1.09580 0.00000 0.00001 -0.00001 0.00000 -1.09580 D26 2.01719 0.00000 0.00004 -0.00006 -0.00002 2.01717 D27 0.91326 0.00000 -0.00004 0.00001 -0.00004 0.91322 D28 -2.25694 0.00000 -0.00001 -0.00004 -0.00006 -2.25699 D29 0.92478 0.00000 0.00005 0.00007 0.00013 0.92491 D30 3.06618 0.00000 0.00002 0.00003 0.00005 3.06623 D31 -1.10915 0.00000 0.00006 0.00001 0.00006 -1.10908 D32 -0.94784 0.00000 0.00022 0.00019 0.00041 -0.94742 D33 2.18579 0.00000 0.00033 0.00026 0.00059 2.18638 D34 3.07020 0.00000 0.00015 0.00019 0.00035 3.07055 D35 -0.07936 0.00000 0.00026 0.00026 0.00052 -0.07884 D36 1.09340 0.00000 0.00018 0.00023 0.00041 1.09381 D37 -2.05616 0.00000 0.00029 0.00030 0.00058 -2.05558 D38 0.06843 0.00000 -0.00008 -0.00008 -0.00016 0.06827 D39 -1.86688 0.00000 -0.00007 -0.00010 -0.00017 -1.86705 D40 0.10986 -0.00001 -0.00031 -0.00031 -0.00062 0.10924 D41 -3.01900 0.00000 -0.00041 -0.00035 -0.00076 -3.01977 D42 -3.02346 -0.00001 -0.00042 -0.00037 -0.00080 -3.02426 D43 0.13086 -0.00001 -0.00052 -0.00042 -0.00094 0.12992 D44 -3.13156 0.00000 -0.00008 -0.00002 -0.00009 -3.13165 D45 0.01088 0.00000 -0.00003 -0.00014 -0.00017 0.01071 D46 0.00094 0.00000 0.00005 0.00006 0.00011 0.00105 D47 -3.13980 0.00000 0.00009 -0.00006 0.00003 -3.13977 D48 -3.12964 0.00000 -0.00006 -0.00008 -0.00014 -3.12978 D49 0.01976 0.00000 -0.00014 0.00000 -0.00014 0.01962 D50 -0.00198 0.00000 0.00005 -0.00003 0.00002 -0.00197 D51 -3.13577 0.00000 -0.00003 0.00004 0.00002 -3.13575 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001868 0.001800 NO RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-1.618883D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596121 -0.321085 1.624302 2 6 0 -0.469432 0.887206 0.755050 3 6 0 0.344472 -1.383725 -0.320640 4 6 0 -0.186323 -1.482006 1.087274 5 1 0 -1.036067 -0.208229 2.608372 6 1 0 -0.233965 -2.449582 1.564536 7 1 0 0.652129 -2.347326 -0.772821 8 1 0 -0.821509 1.814926 1.240412 9 16 0 -1.528238 0.491873 -0.748488 10 8 0 -2.868378 0.211072 -0.252743 11 8 0 -0.716527 -0.930424 -1.193288 12 6 0 1.419024 -0.295111 -0.356148 13 6 0 0.916700 0.997937 0.174883 14 6 0 2.651880 -0.522581 -0.808851 15 6 0 1.591267 2.150513 0.141479 16 1 0 3.428257 0.230016 -0.834255 17 1 0 2.979165 -1.480268 -1.189888 18 1 0 2.581389 2.248896 -0.280442 19 1 0 1.209806 3.079531 0.538177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493859 0.000000 3 C 2.407637 2.641339 0.000000 4 C 1.343157 2.409085 1.507854 0.000000 5 H 1.083828 2.226174 3.444820 2.158312 0.000000 6 H 2.159914 3.441637 2.241546 1.079931 2.599350 7 H 3.377866 3.748931 1.107993 2.216243 4.342604 8 H 2.181906 1.104626 3.745365 3.361053 2.451633 9 S 2.675794 1.880953 2.684765 3.011139 3.464229 10 O 2.994936 2.688447 3.587533 3.443193 3.423325 11 O 2.885239 2.675978 1.446622 2.405478 3.882820 12 C 2.825538 2.489759 1.530033 2.463600 3.850116 13 C 2.475734 1.506724 2.499060 2.863431 3.345146 14 C 4.063292 3.765086 2.510786 3.545586 5.037577 15 C 3.618318 2.493771 3.776094 4.153258 4.307216 16 H 4.748035 4.260255 3.518194 4.437171 5.654550 17 H 4.695321 4.613083 2.776062 3.899459 5.671591 18 H 4.508816 3.497707 4.266303 4.842572 5.241058 19 H 4.000653 2.770047 4.626772 4.801906 4.487651 6 7 8 9 10 6 H 0.000000 7 H 2.501771 0.000000 8 H 4.316977 4.852737 0.000000 9 S 3.959467 3.579894 2.491116 0.000000 10 O 4.161936 4.382904 2.998589 1.456223 0.000000 11 O 3.185326 2.014354 3.670268 1.696954 2.611150 12 C 3.326130 2.230096 3.467167 3.075651 4.318418 13 C 3.891086 3.486965 2.196405 2.662036 3.889581 14 C 4.204093 2.707396 4.661314 4.301877 5.596495 15 C 5.149509 4.684921 2.672408 3.643410 4.879065 16 H 5.132867 3.788582 4.987655 4.964149 6.323459 17 H 4.341731 2.518101 5.586572 4.939722 6.158947 18 H 5.779780 5.008965 3.752472 4.493910 5.818372 19 H 5.805943 5.610748 2.493712 3.981000 5.048287 11 12 13 14 15 11 O 0.000000 12 C 2.380127 0.000000 13 C 2.873656 1.485361 0.000000 14 C 3.414717 1.332898 2.508099 0.000000 15 C 4.074271 2.501675 1.335885 3.028772 0.000000 16 H 4.319116 2.131048 2.813536 1.081578 2.831060 17 H 3.736372 2.129262 3.501123 1.081419 4.108694 18 H 4.670932 2.797998 2.131527 2.822281 1.080758 19 H 4.773726 3.497399 2.133290 4.107222 1.079794 16 17 18 19 16 H 0.000000 17 H 1.803671 0.000000 18 H 2.258267 3.859013 0.000000 19 H 3.863267 5.187350 1.800370 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 -0.541000 -0.128303 1.716470 2 6 0 -0.334579 0.959643 0.713784 3 6 0 0.401935 -1.457346 -0.055884 4 6 0 -0.171108 -1.362067 1.335579 5 1 0 -1.001934 0.121303 2.665110 6 1 0 -0.276700 -2.262000 1.923136 7 1 0 0.676691 -2.480793 -0.379479 8 1 0 -0.656266 1.953415 1.073136 9 16 0 -1.369164 0.431427 -0.765610 10 8 0 -2.733948 0.270255 -0.283974 11 8 0 -0.612613 -1.067655 -1.010634 12 6 0 1.526506 -0.428064 -0.185956 13 6 0 1.070529 0.939981 0.170183 14 6 0 2.759356 -0.761178 -0.567706 15 6 0 1.798614 2.050102 0.021482 16 1 0 3.570289 -0.051139 -0.657385 17 1 0 3.052045 -1.771010 -0.820769 18 1 0 2.803393 2.054278 -0.376565 19 1 0 1.450068 3.035715 0.291737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651750 0.9800802 0.8638398 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2259165421 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000222 -0.000006 0.000062 Ang= 0.03 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) = -0.340880953202E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007434 0.000019375 0.000014406 2 6 0.000006800 -0.000011433 -0.000012913 3 6 -0.000014818 0.000009868 0.000016748 4 6 0.000016496 -0.000018460 -0.000022271 5 1 0.000001764 -0.000003220 -0.000005731 6 1 -0.000004390 0.000004731 0.000001397 7 1 0.000002009 -0.000003746 0.000000711 8 1 -0.000001152 0.000000914 -0.000000492 9 16 0.000036850 0.000003379 -0.000009009 10 8 -0.000030490 -0.000010854 0.000010129 11 8 -0.000002659 0.000010887 0.000004358 12 6 0.000008486 -0.000001964 0.000000600 13 6 -0.000000851 0.000002437 0.000001018 14 6 -0.000005790 0.000003540 -0.000000249 15 6 -0.000002500 -0.000003908 0.000000564 16 1 -0.000001692 0.000000360 -0.000001485 17 1 -0.000000617 -0.000000779 0.000000529 18 1 -0.000000545 -0.000000419 0.000001112 19 1 0.000000532 -0.000000706 0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036850 RMS 0.000010005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033601 RMS 0.000004598 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.26D-08 DEPred=-1.62D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.44D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00267 0.01109 0.01417 0.01959 0.02133 Eigenvalues --- 0.02600 0.02806 0.02855 0.02890 0.02967 Eigenvalues --- 0.03110 0.04261 0.04690 0.05366 0.06612 Eigenvalues --- 0.06766 0.07830 0.10279 0.11090 0.12152 Eigenvalues --- 0.12569 0.15313 0.15965 0.15994 0.15999 Eigenvalues --- 0.16002 0.16061 0.17244 0.19010 0.20811 Eigenvalues --- 0.24853 0.25060 0.26472 0.31578 0.32334 Eigenvalues --- 0.33879 0.34582 0.34856 0.35513 0.35854 Eigenvalues --- 0.35916 0.36033 0.36076 0.36201 0.37985 Eigenvalues --- 0.40360 0.46443 0.57043 0.63534 0.71595 Eigenvalues --- 1.04296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.53752 -0.60161 -0.04853 0.12092 -0.00830 Iteration 1 RMS(Cart)= 0.00026875 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82298 0.00000 0.00001 0.00000 0.00000 2.82298 R2 2.53820 0.00001 0.00001 0.00001 0.00002 2.53822 R3 2.04814 -0.00001 -0.00001 -0.00001 -0.00002 2.04812 R4 2.08744 0.00000 -0.00003 0.00002 -0.00001 2.08743 R5 3.55449 -0.00001 -0.00001 -0.00001 -0.00002 3.55446 R6 2.84730 -0.00001 0.00000 -0.00001 -0.00001 2.84729 R7 2.84943 -0.00002 -0.00002 -0.00002 -0.00004 2.84939 R8 2.09380 0.00000 -0.00002 0.00002 0.00000 2.09380 R9 2.73372 0.00000 -0.00001 0.00003 0.00002 2.73374 R10 2.89134 0.00000 -0.00002 0.00001 -0.00001 2.89133 R11 2.04077 0.00000 0.00000 -0.00001 0.00000 2.04077 R12 2.75186 0.00003 0.00001 0.00002 0.00003 2.75189 R13 3.20678 -0.00001 -0.00002 -0.00003 -0.00005 3.20673 R14 2.80693 0.00000 -0.00001 0.00000 -0.00001 2.80691 R15 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51881 R16 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R17 2.04389 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R19 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R20 2.04052 0.00000 0.00000 0.00000 0.00000 2.04051 A1 2.02703 0.00000 -0.00002 -0.00001 -0.00003 2.02700 A2 2.06977 0.00000 -0.00002 0.00003 0.00001 2.06978 A3 2.18569 0.00000 0.00005 -0.00002 0.00002 2.18571 A4 1.97861 0.00000 -0.00001 0.00001 0.00000 1.97860 A5 1.82078 0.00000 0.00002 0.00000 0.00002 1.82080 A6 1.94069 0.00000 -0.00004 0.00000 -0.00004 1.94065 A7 1.92658 0.00000 -0.00002 -0.00002 -0.00005 1.92654 A8 1.98306 0.00000 0.00000 0.00000 0.00000 1.98306 A9 1.79826 0.00000 0.00006 0.00002 0.00008 1.79835 A10 2.00658 0.00000 -0.00002 -0.00001 -0.00003 2.00655 A11 1.90233 0.00000 0.00002 -0.00001 0.00001 1.90234 A12 1.89154 0.00000 0.00004 0.00003 0.00007 1.89161 A13 1.80286 0.00000 -0.00003 0.00002 0.00000 1.80285 A14 1.99796 0.00000 0.00002 -0.00001 0.00001 1.99797 A15 1.85266 0.00000 -0.00003 -0.00002 -0.00006 1.85260 A16 2.00908 0.00000 0.00000 0.00000 0.00000 2.00908 A17 2.19474 0.00000 0.00002 -0.00003 -0.00001 2.19473 A18 2.07896 0.00001 -0.00002 0.00003 0.00001 2.07897 A19 1.86131 0.00000 0.00003 -0.00001 0.00002 1.86133 A20 1.68748 0.00000 -0.00001 0.00000 -0.00001 1.68748 A21 1.94746 0.00000 -0.00008 0.00001 -0.00007 1.94739 A22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 A23 1.95365 0.00000 0.00000 0.00000 0.00000 1.95365 A24 2.13655 0.00000 -0.00001 0.00001 0.00000 2.13655 A25 2.19295 0.00000 0.00001 0.00000 0.00001 2.19296 A26 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A27 2.13836 0.00000 -0.00002 0.00001 -0.00001 2.13835 A28 2.17897 0.00000 0.00002 -0.00001 0.00001 2.17898 A29 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A30 2.15404 0.00000 0.00000 0.00000 -0.00001 2.15403 A31 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A32 2.15425 0.00000 0.00000 0.00000 0.00000 2.15426 A33 2.15884 0.00000 0.00000 0.00000 0.00000 2.15883 A34 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 D1 3.13903 0.00000 -0.00001 -0.00001 -0.00002 3.13901 D2 1.04241 0.00000 0.00001 0.00002 0.00003 1.04243 D3 -0.88450 0.00000 -0.00005 -0.00001 -0.00006 -0.88456 D4 0.03531 0.00000 -0.00001 0.00000 -0.00001 0.03530 D5 -2.06131 0.00000 0.00001 0.00002 0.00003 -2.06127 D6 2.29497 0.00000 -0.00005 0.00000 -0.00005 2.29492 D7 0.00170 0.00000 -0.00001 -0.00001 -0.00003 0.00168 D8 -3.10908 0.00000 0.00003 0.00001 0.00004 -3.10904 D9 3.10258 0.00000 -0.00001 -0.00002 -0.00004 3.10254 D10 -0.00821 0.00000 0.00003 0.00001 0.00003 -0.00818 D11 0.99821 0.00000 -0.00009 0.00001 -0.00007 0.99814 D12 -1.00777 0.00000 0.00000 0.00000 0.00000 -1.00777 D13 -1.13301 0.00000 -0.00007 0.00002 -0.00006 -1.13307 D14 -3.13899 0.00000 0.00001 0.00001 0.00002 -3.13898 D15 3.02693 0.00000 -0.00010 0.00002 -0.00008 3.02684 D16 1.02095 0.00000 -0.00002 0.00001 -0.00001 1.02093 D17 0.78868 0.00000 0.00018 0.00007 0.00025 0.78893 D18 -2.36517 0.00000 0.00023 0.00012 0.00034 -2.36482 D19 3.04598 0.00000 0.00013 0.00007 0.00021 3.04618 D20 -0.10787 0.00000 0.00018 0.00012 0.00030 -0.10757 D21 -1.15264 0.00000 0.00014 0.00006 0.00020 -1.15244 D22 1.97670 0.00000 0.00019 0.00011 0.00030 1.97700 D23 -3.10954 0.00000 0.00004 -0.00001 0.00003 -3.10950 D24 0.00344 0.00000 0.00001 -0.00004 -0.00003 0.00341 D25 -1.09580 0.00000 0.00001 0.00001 0.00002 -1.09579 D26 2.01717 0.00000 -0.00003 -0.00002 -0.00005 2.01712 D27 0.91322 0.00000 0.00000 -0.00001 -0.00001 0.91321 D28 -2.25699 0.00000 -0.00004 -0.00004 -0.00007 -2.25707 D29 0.92491 0.00000 0.00001 0.00002 0.00003 0.92493 D30 3.06623 0.00000 -0.00002 0.00001 -0.00001 3.06622 D31 -1.10908 0.00000 -0.00003 0.00000 -0.00003 -1.10911 D32 -0.94742 0.00000 0.00013 0.00007 0.00020 -0.94722 D33 2.18638 0.00000 0.00021 0.00016 0.00037 2.18675 D34 3.07055 0.00000 0.00011 0.00007 0.00018 3.07072 D35 -0.07884 0.00000 0.00019 0.00016 0.00035 -0.07849 D36 1.09381 0.00000 0.00015 0.00006 0.00021 1.09402 D37 -2.05558 0.00000 0.00023 0.00015 0.00038 -2.05520 D38 0.06827 0.00000 -0.00001 -0.00002 -0.00002 0.06825 D39 -1.86705 0.00000 -0.00001 -0.00001 -0.00002 -1.86707 D40 0.10924 0.00000 -0.00021 -0.00010 -0.00031 0.10893 D41 -3.01977 0.00000 -0.00026 -0.00015 -0.00040 -3.02017 D42 -3.02426 0.00000 -0.00030 -0.00019 -0.00048 -3.02474 D43 0.12992 0.00000 -0.00034 -0.00024 -0.00058 0.12934 D44 -3.13165 0.00000 -0.00005 -0.00013 -0.00017 -3.13182 D45 0.01071 0.00000 -0.00009 -0.00003 -0.00013 0.01059 D46 0.00105 0.00000 0.00005 -0.00003 0.00002 0.00107 D47 -3.13977 0.00000 0.00000 0.00006 0.00007 -3.13971 D48 -3.12978 0.00000 -0.00009 -0.00001 -0.00009 -3.12987 D49 0.01962 0.00000 0.00000 -0.00006 -0.00006 0.01956 D50 -0.00197 0.00000 -0.00004 0.00005 0.00001 -0.00195 D51 -3.13575 0.00000 0.00005 0.00000 0.00004 -3.13571 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001172 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-5.189747D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1046 -DE/DX = 0.0 ! ! R5 R(2,9) 1.881 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5067 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5079 -DE/DX = 0.0 ! ! R8 R(3,7) 1.108 -DE/DX = 0.0 ! ! R9 R(3,11) 1.4466 -DE/DX = 0.0 ! ! R10 R(3,12) 1.53 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4562 -DE/DX = 0.0 ! ! R13 R(9,11) 1.697 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4854 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3329 -DE/DX = 0.0 ! ! R16 R(13,15) 1.3359 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0808 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1403 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5893 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2307 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.3657 -DE/DX = 0.0 ! ! A5 A(1,2,9) 104.3231 -DE/DX = 0.0 ! ! A6 A(1,2,13) 111.1934 -DE/DX = 0.0 ! ! A7 A(8,2,9) 110.385 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.6211 -DE/DX = 0.0 ! ! A9 A(9,2,13) 103.033 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9684 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.9953 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.3771 -DE/DX = 0.0 ! ! A13 A(7,3,11) 103.2961 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.4749 -DE/DX = 0.0 ! ! A15 A(11,3,12) 106.1496 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1121 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.7494 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1157 -DE/DX = 0.0 ! ! A19 A(2,9,10) 106.645 -DE/DX = 0.0 ! ! A20 A(2,9,11) 96.6857 -DE/DX = 0.0 ! ! A21 A(10,9,11) 111.5811 -DE/DX = 0.0 ! ! A22 A(3,11,9) 117.087 -DE/DX = 0.0 ! ! A23 A(3,12,13) 111.9361 -DE/DX = 0.0 ! ! A24 A(3,12,14) 122.4154 -DE/DX = 0.0 ! ! A25 A(13,12,14) 125.6468 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.6313 -DE/DX = 0.0 ! ! A27 A(2,13,15) 122.519 -DE/DX = 0.0 ! ! A28 A(12,13,15) 124.8456 -DE/DX = 0.0 ! ! A29 A(12,14,16) 123.5848 -DE/DX = 0.0 ! ! A30 A(12,14,17) 123.4173 -DE/DX = 0.0 ! ! A31 A(16,14,17) 112.9979 -DE/DX = 0.0 ! ! A32 A(13,15,18) 123.4297 -DE/DX = 0.0 ! ! A33 A(13,15,19) 123.6923 -DE/DX = 0.0 ! ! A34 A(18,15,19) 112.8767 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 179.8531 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 59.7256 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) -50.6781 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 2.0233 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -118.1042 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) 131.4922 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0975 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -178.1373 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 177.7645 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.4703 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) 57.1933 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) -57.741 -DE/DX = 0.0 ! ! D13 D(8,2,9,10) -64.9168 -DE/DX = 0.0 ! ! D14 D(8,2,9,11) -179.8511 -DE/DX = 0.0 ! ! D15 D(13,2,9,10) 173.4301 -DE/DX = 0.0 ! ! D16 D(13,2,9,11) 58.4958 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) 45.1878 -DE/DX = 0.0 ! ! D18 D(1,2,13,15) -135.5141 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) 174.5216 -DE/DX = 0.0 ! ! D20 D(8,2,13,15) -6.1803 -DE/DX = 0.0 ! ! D21 D(9,2,13,12) -66.0416 -DE/DX = 0.0 ! ! D22 D(9,2,13,15) 113.2564 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -178.1633 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) 0.1969 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) -62.7849 -DE/DX = 0.0 ! ! D26 D(11,3,4,6) 115.5753 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) 52.3235 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) -129.3163 -DE/DX = 0.0 ! ! D29 D(4,3,11,9) 52.9933 -DE/DX = 0.0 ! ! D30 D(7,3,11,9) 175.682 -DE/DX = 0.0 ! ! D31 D(12,3,11,9) -63.5457 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) -54.2833 -DE/DX = 0.0 ! ! D33 D(4,3,12,14) 125.2702 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) 175.9293 -DE/DX = 0.0 ! ! D35 D(7,3,12,14) -4.5171 -DE/DX = 0.0 ! ! D36 D(11,3,12,13) 62.6706 -DE/DX = 0.0 ! ! D37 D(11,3,12,14) -117.7759 -DE/DX = 0.0 ! ! D38 D(2,9,11,3) 3.9117 -DE/DX = 0.0 ! ! D39 D(10,9,11,3) -106.9743 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) 6.259 -DE/DX = 0.0 ! ! D41 D(3,12,13,15) -173.0198 -DE/DX = 0.0 ! ! D42 D(14,12,13,2) -173.2772 -DE/DX = 0.0 ! ! D43 D(14,12,13,15) 7.444 -DE/DX = 0.0 ! ! D44 D(3,12,14,16) -179.4304 -DE/DX = 0.0 ! ! D45 D(3,12,14,17) 0.6138 -DE/DX = 0.0 ! ! D46 D(13,12,14,16) 0.0599 -DE/DX = 0.0 ! ! D47 D(13,12,14,17) -179.8958 -DE/DX = 0.0 ! ! D48 D(2,13,15,18) -179.3232 -DE/DX = 0.0 ! ! D49 D(2,13,15,19) 1.124 -DE/DX = 0.0 ! ! D50 D(12,13,15,18) -0.1126 -DE/DX = 0.0 ! ! D51 D(12,13,15,19) -179.6654 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596121 -0.321085 1.624302 2 6 0 -0.469432 0.887206 0.755050 3 6 0 0.344472 -1.383725 -0.320640 4 6 0 -0.186323 -1.482006 1.087274 5 1 0 -1.036067 -0.208229 2.608372 6 1 0 -0.233965 -2.449582 1.564536 7 1 0 0.652129 -2.347326 -0.772821 8 1 0 -0.821509 1.814926 1.240412 9 16 0 -1.528238 0.491873 -0.748488 10 8 0 -2.868378 0.211072 -0.252743 11 8 0 -0.716527 -0.930424 -1.193288 12 6 0 1.419024 -0.295111 -0.356148 13 6 0 0.916700 0.997937 0.174883 14 6 0 2.651880 -0.522581 -0.808851 15 6 0 1.591267 2.150513 0.141479 16 1 0 3.428257 0.230016 -0.834255 17 1 0 2.979165 -1.480268 -1.189888 18 1 0 2.581389 2.248896 -0.280442 19 1 0 1.209806 3.079531 0.538177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493859 0.000000 3 C 2.407637 2.641339 0.000000 4 C 1.343157 2.409085 1.507854 0.000000 5 H 1.083828 2.226174 3.444820 2.158312 0.000000 6 H 2.159914 3.441637 2.241546 1.079931 2.599350 7 H 3.377866 3.748931 1.107993 2.216243 4.342604 8 H 2.181906 1.104626 3.745365 3.361053 2.451633 9 S 2.675794 1.880953 2.684765 3.011139 3.464229 10 O 2.994936 2.688447 3.587533 3.443193 3.423325 11 O 2.885239 2.675978 1.446622 2.405478 3.882820 12 C 2.825538 2.489759 1.530033 2.463600 3.850116 13 C 2.475734 1.506724 2.499060 2.863431 3.345146 14 C 4.063292 3.765086 2.510786 3.545586 5.037577 15 C 3.618318 2.493771 3.776094 4.153258 4.307216 16 H 4.748035 4.260255 3.518194 4.437171 5.654550 17 H 4.695321 4.613083 2.776062 3.899459 5.671591 18 H 4.508816 3.497707 4.266303 4.842572 5.241058 19 H 4.000653 2.770047 4.626772 4.801906 4.487651 6 7 8 9 10 6 H 0.000000 7 H 2.501771 0.000000 8 H 4.316977 4.852737 0.000000 9 S 3.959467 3.579894 2.491116 0.000000 10 O 4.161936 4.382904 2.998589 1.456223 0.000000 11 O 3.185326 2.014354 3.670268 1.696954 2.611150 12 C 3.326130 2.230096 3.467167 3.075651 4.318418 13 C 3.891086 3.486965 2.196405 2.662036 3.889581 14 C 4.204093 2.707396 4.661314 4.301877 5.596495 15 C 5.149509 4.684921 2.672408 3.643410 4.879065 16 H 5.132867 3.788582 4.987655 4.964149 6.323459 17 H 4.341731 2.518101 5.586572 4.939722 6.158947 18 H 5.779780 5.008965 3.752472 4.493910 5.818372 19 H 5.805943 5.610748 2.493712 3.981000 5.048287 11 12 13 14 15 11 O 0.000000 12 C 2.380127 0.000000 13 C 2.873656 1.485361 0.000000 14 C 3.414717 1.332898 2.508099 0.000000 15 C 4.074271 2.501675 1.335885 3.028772 0.000000 16 H 4.319116 2.131048 2.813536 1.081578 2.831060 17 H 3.736372 2.129262 3.501123 1.081419 4.108694 18 H 4.670932 2.797998 2.131527 2.822281 1.080758 19 H 4.773726 3.497399 2.133290 4.107222 1.079794 16 17 18 19 16 H 0.000000 17 H 1.803671 0.000000 18 H 2.258267 3.859013 0.000000 19 H 3.863267 5.187350 1.800370 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 -0.541000 -0.128303 1.716470 2 6 0 -0.334579 0.959643 0.713784 3 6 0 0.401935 -1.457346 -0.055884 4 6 0 -0.171108 -1.362067 1.335579 5 1 0 -1.001934 0.121303 2.665110 6 1 0 -0.276700 -2.262000 1.923136 7 1 0 0.676691 -2.480793 -0.379479 8 1 0 -0.656266 1.953415 1.073136 9 16 0 -1.369164 0.431427 -0.765610 10 8 0 -2.733948 0.270255 -0.283974 11 8 0 -0.612613 -1.067655 -1.010634 12 6 0 1.526506 -0.428064 -0.185956 13 6 0 1.070529 0.939981 0.170183 14 6 0 2.759356 -0.761178 -0.567706 15 6 0 1.798614 2.050102 0.021482 16 1 0 3.570289 -0.051139 -0.657385 17 1 0 3.052045 -1.771010 -0.820769 18 1 0 2.803393 2.054278 -0.376565 19 1 0 1.450068 3.035715 0.291737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651750 0.9800802 0.8638398 ********************************************************************** 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 -- -1.17486 -1.11399 -1.04103 -1.01046 -0.99286 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80176 -0.78428 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47775 -0.47414 -0.45598 -0.43656 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36633 -0.32434 Alpha virt. eigenvalues -- -0.01176 -0.00285 0.01384 0.03074 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18446 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20263 0.20499 0.20581 0.20900 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22681 0.23120 0.26577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062032 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422820 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838374 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269313 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845598 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830685 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850706 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818496 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.812504 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.659564 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572719 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047431 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.909714 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320850 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.384553 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840576 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841008 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838193 Mulliken charges: 1 1 C -0.062032 2 C -0.422820 3 C 0.161626 4 C -0.269313 5 H 0.154402 6 H 0.169315 7 H 0.149294 8 H 0.181504 9 S 1.187496 10 O -0.659564 11 O -0.572719 12 C -0.047431 13 C 0.090286 14 C -0.320850 15 C -0.384553 16 H 0.159424 17 H 0.158992 18 H 0.165137 19 H 0.161807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092370 2 C -0.241316 3 C 0.310920 4 C -0.099998 9 S 1.187496 10 O -0.659564 11 O -0.572719 12 C -0.047431 13 C 0.090286 14 C -0.002435 15 C -0.057610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6554 Y= 1.1137 Z= 0.5414 Tot= 3.8595 N-N= 3.512259165421D+02 E-N=-6.304215725416D+02 KE=-3.450292402591D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|APS315|02-Mar-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-0.5961210209,-0.3210847374,1.6243020225| C,-0.469432035,0.8872058128,0.7550504216|C,0.3444722019,-1.3837245043, -0.3206397633|C,-0.1863232457,-1.4820061589,1.0872739683|H,-1.03606712 2,-0.2082288465,2.6083717142|H,-0.2339649354,-2.4495815583,1.564536473 7|H,0.6521289445,-2.3473258477,-0.7728209754|H,-0.8215093622,1.8149260 79,1.2404122853|S,-1.5282382383,0.4918730563,-0.748487649|O,-2.8683781 765,0.2110717053,-0.2527433649|O,-0.7165265068,-0.9304238817,-1.193288 1527|C,1.4190239548,-0.2951109904,-0.3561477641|C,0.9166999531,0.99793 73203,0.174883477|C,2.6518798838,-0.5225812898,-0.8088505214|C,1.59126 67767,2.1505134874,0.1414785735|H,3.4282573941,0.2300161509,-0.8342554 851|H,2.9791647827,-1.4802675162,-1.1898880591|H,2.5813886026,2.248896 0124,-0.2804420685|H,1.2098057188,3.0795308268,0.5381771473||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=4.768e-009|RMSF=1.000e-00 5|Dipole=1.4242472,0.4759884,0.2250019|PG=C01 [X(C8H8O2S1)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 17:22:38 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5961210209,-0.3210847374,1.6243020225 C,0,-0.469432035,0.8872058128,0.7550504216 C,0,0.3444722019,-1.3837245043,-0.3206397633 C,0,-0.1863232457,-1.4820061589,1.0872739683 H,0,-1.036067122,-0.2082288465,2.6083717142 H,0,-0.2339649354,-2.4495815583,1.5645364737 H,0,0.6521289445,-2.3473258477,-0.7728209754 H,0,-0.8215093622,1.814926079,1.2404122853 S,0,-1.5282382383,0.4918730563,-0.748487649 O,0,-2.8683781765,0.2110717053,-0.2527433649 O,0,-0.7165265068,-0.9304238817,-1.1932881527 C,0,1.4190239548,-0.2951109904,-0.3561477641 C,0,0.9166999531,0.9979373203,0.174883477 C,0,2.6518798838,-0.5225812898,-0.8088505214 C,0,1.5912667767,2.1505134874,0.1414785735 H,0,3.4282573941,0.2300161509,-0.8342554851 H,0,2.9791647827,-1.4802675162,-1.1898880591 H,0,2.5813886026,2.2488960124,-0.2804420685 H,0,1.2098057188,3.0795308268,0.5381771473 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1046 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.881 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5067 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5079 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.108 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.4466 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.53 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4562 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.697 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4854 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3329 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.3359 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0808 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.0798 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1403 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5893 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2307 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.3657 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 104.3231 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 111.1934 calculate D2E/DX2 analytically ! ! A7 A(8,2,9) 110.385 calculate D2E/DX2 analytically ! ! A8 A(8,2,13) 113.6211 calculate D2E/DX2 analytically ! ! A9 A(9,2,13) 103.033 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.9684 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 108.9953 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 108.3771 calculate D2E/DX2 analytically ! ! A13 A(7,3,11) 103.2961 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 114.4749 calculate D2E/DX2 analytically ! ! A15 A(11,3,12) 106.1496 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.1121 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.7494 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1157 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 106.645 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 96.6857 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 111.5811 calculate D2E/DX2 analytically ! ! A22 A(3,11,9) 117.087 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 111.9361 calculate D2E/DX2 analytically ! ! A24 A(3,12,14) 122.4154 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 125.6468 calculate D2E/DX2 analytically ! ! A26 A(2,13,12) 112.6313 calculate D2E/DX2 analytically ! ! A27 A(2,13,15) 122.519 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 124.8456 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 123.5848 calculate D2E/DX2 analytically ! ! A30 A(12,14,17) 123.4173 calculate D2E/DX2 analytically ! ! A31 A(16,14,17) 112.9979 calculate D2E/DX2 analytically ! ! A32 A(13,15,18) 123.4297 calculate D2E/DX2 analytically ! ! A33 A(13,15,19) 123.6923 calculate D2E/DX2 analytically ! ! A34 A(18,15,19) 112.8767 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.8531 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 59.7256 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) -50.6781 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 2.0233 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -118.1042 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) 131.4922 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0975 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -178.1373 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 177.7645 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.4703 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) 57.1933 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) -57.741 calculate D2E/DX2 analytically ! ! D13 D(8,2,9,10) -64.9168 calculate D2E/DX2 analytically ! ! D14 D(8,2,9,11) -179.8511 calculate D2E/DX2 analytically ! ! D15 D(13,2,9,10) 173.4301 calculate D2E/DX2 analytically ! ! D16 D(13,2,9,11) 58.4958 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,12) 45.1878 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,15) -135.5141 calculate D2E/DX2 analytically ! ! D19 D(8,2,13,12) 174.5216 calculate D2E/DX2 analytically ! ! D20 D(8,2,13,15) -6.1803 calculate D2E/DX2 analytically ! ! D21 D(9,2,13,12) -66.0416 calculate D2E/DX2 analytically ! ! D22 D(9,2,13,15) 113.2564 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -178.1633 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) 0.1969 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) -62.7849 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,6) 115.5753 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) 52.3235 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) -129.3163 calculate D2E/DX2 analytically ! ! D29 D(4,3,11,9) 52.9933 calculate D2E/DX2 analytically ! ! D30 D(7,3,11,9) 175.682 calculate D2E/DX2 analytically ! ! D31 D(12,3,11,9) -63.5457 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) -54.2833 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,14) 125.2702 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) 175.9293 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,14) -4.5171 calculate D2E/DX2 analytically ! ! D36 D(11,3,12,13) 62.6706 calculate D2E/DX2 analytically ! ! D37 D(11,3,12,14) -117.7759 calculate D2E/DX2 analytically ! ! D38 D(2,9,11,3) 3.9117 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,3) -106.9743 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,2) 6.259 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,15) -173.0198 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,2) -173.2772 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,15) 7.444 calculate D2E/DX2 analytically ! ! D44 D(3,12,14,16) -179.4304 calculate D2E/DX2 analytically ! ! D45 D(3,12,14,17) 0.6138 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,16) 0.0599 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,17) -179.8958 calculate D2E/DX2 analytically ! ! D48 D(2,13,15,18) -179.3232 calculate D2E/DX2 analytically ! ! D49 D(2,13,15,19) 1.124 calculate D2E/DX2 analytically ! ! D50 D(12,13,15,18) -0.1126 calculate D2E/DX2 analytically ! ! D51 D(12,13,15,19) -179.6654 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 -0.596121 -0.321085 1.624302 2 6 0 -0.469432 0.887206 0.755050 3 6 0 0.344472 -1.383725 -0.320640 4 6 0 -0.186323 -1.482006 1.087274 5 1 0 -1.036067 -0.208229 2.608372 6 1 0 -0.233965 -2.449582 1.564536 7 1 0 0.652129 -2.347326 -0.772821 8 1 0 -0.821509 1.814926 1.240412 9 16 0 -1.528238 0.491873 -0.748488 10 8 0 -2.868378 0.211072 -0.252743 11 8 0 -0.716527 -0.930424 -1.193288 12 6 0 1.419024 -0.295111 -0.356148 13 6 0 0.916700 0.997937 0.174883 14 6 0 2.651880 -0.522581 -0.808851 15 6 0 1.591267 2.150513 0.141479 16 1 0 3.428257 0.230016 -0.834255 17 1 0 2.979165 -1.480268 -1.189888 18 1 0 2.581389 2.248896 -0.280442 19 1 0 1.209806 3.079531 0.538177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493859 0.000000 3 C 2.407637 2.641339 0.000000 4 C 1.343157 2.409085 1.507854 0.000000 5 H 1.083828 2.226174 3.444820 2.158312 0.000000 6 H 2.159914 3.441637 2.241546 1.079931 2.599350 7 H 3.377866 3.748931 1.107993 2.216243 4.342604 8 H 2.181906 1.104626 3.745365 3.361053 2.451633 9 S 2.675794 1.880953 2.684765 3.011139 3.464229 10 O 2.994936 2.688447 3.587533 3.443193 3.423325 11 O 2.885239 2.675978 1.446622 2.405478 3.882820 12 C 2.825538 2.489759 1.530033 2.463600 3.850116 13 C 2.475734 1.506724 2.499060 2.863431 3.345146 14 C 4.063292 3.765086 2.510786 3.545586 5.037577 15 C 3.618318 2.493771 3.776094 4.153258 4.307216 16 H 4.748035 4.260255 3.518194 4.437171 5.654550 17 H 4.695321 4.613083 2.776062 3.899459 5.671591 18 H 4.508816 3.497707 4.266303 4.842572 5.241058 19 H 4.000653 2.770047 4.626772 4.801906 4.487651 6 7 8 9 10 6 H 0.000000 7 H 2.501771 0.000000 8 H 4.316977 4.852737 0.000000 9 S 3.959467 3.579894 2.491116 0.000000 10 O 4.161936 4.382904 2.998589 1.456223 0.000000 11 O 3.185326 2.014354 3.670268 1.696954 2.611150 12 C 3.326130 2.230096 3.467167 3.075651 4.318418 13 C 3.891086 3.486965 2.196405 2.662036 3.889581 14 C 4.204093 2.707396 4.661314 4.301877 5.596495 15 C 5.149509 4.684921 2.672408 3.643410 4.879065 16 H 5.132867 3.788582 4.987655 4.964149 6.323459 17 H 4.341731 2.518101 5.586572 4.939722 6.158947 18 H 5.779780 5.008965 3.752472 4.493910 5.818372 19 H 5.805943 5.610748 2.493712 3.981000 5.048287 11 12 13 14 15 11 O 0.000000 12 C 2.380127 0.000000 13 C 2.873656 1.485361 0.000000 14 C 3.414717 1.332898 2.508099 0.000000 15 C 4.074271 2.501675 1.335885 3.028772 0.000000 16 H 4.319116 2.131048 2.813536 1.081578 2.831060 17 H 3.736372 2.129262 3.501123 1.081419 4.108694 18 H 4.670932 2.797998 2.131527 2.822281 1.080758 19 H 4.773726 3.497399 2.133290 4.107222 1.079794 16 17 18 19 16 H 0.000000 17 H 1.803671 0.000000 18 H 2.258267 3.859013 0.000000 19 H 3.863267 5.187350 1.800370 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 -0.541000 -0.128303 1.716470 2 6 0 -0.334579 0.959643 0.713784 3 6 0 0.401935 -1.457346 -0.055884 4 6 0 -0.171108 -1.362067 1.335579 5 1 0 -1.001934 0.121303 2.665110 6 1 0 -0.276700 -2.262000 1.923136 7 1 0 0.676691 -2.480793 -0.379479 8 1 0 -0.656266 1.953415 1.073136 9 16 0 -1.369164 0.431427 -0.765610 10 8 0 -2.733948 0.270255 -0.283974 11 8 0 -0.612613 -1.067655 -1.010634 12 6 0 1.526506 -0.428064 -0.185956 13 6 0 1.070529 0.939981 0.170183 14 6 0 2.759356 -0.761178 -0.567706 15 6 0 1.798614 2.050102 0.021482 16 1 0 3.570289 -0.051139 -0.657385 17 1 0 3.052045 -1.771010 -0.820769 18 1 0 2.803393 2.054278 -0.376565 19 1 0 1.450068 3.035715 0.291737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651750 0.9800802 0.8638398 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2259165421 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Product\Ex3(1)_EndoProduct_aps315.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) = -0.340880953206E-01 A.U. after 2 cycles NFock= 1 Conv=0.87D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11399 -1.04103 -1.01046 -0.99286 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80176 -0.78428 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47775 -0.47414 -0.45598 -0.43656 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36633 -0.32434 Alpha virt. eigenvalues -- -0.01176 -0.00285 0.01384 0.03074 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18446 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20263 0.20499 0.20581 0.20900 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22681 0.23120 0.26577 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062032 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422820 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838374 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269313 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845598 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830685 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850706 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818496 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.812504 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.659564 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572719 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047431 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.909714 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320850 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.384553 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840576 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841008 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838193 Mulliken charges: 1 1 C -0.062032 2 C -0.422820 3 C 0.161626 4 C -0.269313 5 H 0.154402 6 H 0.169315 7 H 0.149294 8 H 0.181504 9 S 1.187496 10 O -0.659564 11 O -0.572719 12 C -0.047431 13 C 0.090286 14 C -0.320850 15 C -0.384553 16 H 0.159424 17 H 0.158992 18 H 0.165137 19 H 0.161807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092370 2 C -0.241316 3 C 0.310920 4 C -0.099998 9 S 1.187496 10 O -0.659564 11 O -0.572719 12 C -0.047431 13 C 0.090286 14 C -0.002435 15 C -0.057610 APT charges: 1 1 C 0.005146 2 C -0.587345 3 C 0.368096 4 C -0.387685 5 H 0.172486 6 H 0.204248 7 H 0.105459 8 H 0.174024 9 S 1.476261 10 O -0.775089 11 O -0.777541 12 C -0.057771 13 C 0.227688 14 C -0.411257 15 C -0.514757 16 H 0.174692 17 H 0.206536 18 H 0.186285 19 H 0.210536 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177632 2 C -0.413321 3 C 0.473555 4 C -0.183437 9 S 1.476261 10 O -0.775089 11 O -0.777541 12 C -0.057771 13 C 0.227688 14 C -0.030030 15 C -0.117935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6554 Y= 1.1137 Z= 0.5414 Tot= 3.8595 N-N= 3.512259165421D+02 E-N=-6.304215725126D+02 KE=-3.450292402574D+01 Exact polarizability: 118.144 -7.062 107.589 -5.887 8.026 57.163 Approx polarizability: 88.060 -8.804 85.165 -7.797 8.358 44.207 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6920 -0.3361 -0.1352 0.4910 0.7770 1.7470 Low frequencies --- 61.5424 114.6996 173.0722 Diagonal vibrational polarizability: 21.1080350 26.0522398 22.2863144 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.5424 114.6996 173.0722 Red. masses -- 3.9455 6.6744 5.4286 Frc consts -- 0.0088 0.0517 0.0958 IR Inten -- 0.3083 3.4220 5.5126 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.02 0.03 -0.16 0.10 0.13 -0.01 -0.06 2 6 0.02 -0.02 0.03 -0.02 -0.11 0.15 -0.02 -0.03 -0.13 3 6 -0.01 0.01 -0.09 0.03 -0.06 0.05 0.03 0.00 -0.10 4 6 -0.02 -0.06 -0.09 0.09 -0.13 0.07 0.20 0.00 -0.03 5 1 0.04 -0.11 0.00 0.03 -0.21 0.12 0.20 0.01 -0.03 6 1 -0.04 -0.09 -0.14 0.15 -0.15 0.05 0.35 0.03 0.03 7 1 -0.03 0.02 -0.16 0.07 -0.03 0.00 0.06 0.01 -0.12 8 1 0.06 -0.03 0.10 -0.04 -0.14 0.22 -0.06 -0.03 -0.14 9 16 -0.03 0.05 0.04 0.11 0.03 0.02 -0.10 -0.08 -0.04 10 8 0.00 -0.02 0.10 -0.01 0.31 -0.26 -0.10 0.25 0.05 11 8 0.02 0.10 -0.09 -0.06 -0.10 0.13 -0.15 -0.12 0.05 12 6 0.03 -0.02 0.04 -0.02 0.00 0.01 0.01 0.03 -0.10 13 6 -0.01 -0.01 -0.05 -0.07 -0.02 0.03 -0.01 0.02 -0.09 14 6 0.10 -0.06 0.30 -0.02 0.08 -0.06 0.10 0.02 0.21 15 6 -0.09 0.01 -0.26 -0.22 0.05 -0.19 0.06 0.01 0.18 16 1 0.13 -0.08 0.45 -0.06 0.12 -0.08 0.12 0.03 0.37 17 1 0.13 -0.07 0.38 0.03 0.10 -0.09 0.17 0.02 0.30 18 1 -0.13 0.02 -0.36 -0.28 0.13 -0.36 0.11 0.03 0.30 19 1 -0.11 0.03 -0.34 -0.28 0.03 -0.22 0.06 -0.02 0.28 4 5 6 A A A Frequencies -- 217.0732 288.4964 300.4018 Red. masses -- 6.8191 8.0510 3.0529 Frc consts -- 0.1893 0.3948 0.1623 IR Inten -- 19.7599 10.7110 2.0089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.03 -0.11 0.08 0.02 0.02 -0.06 -0.02 -0.03 2 6 0.00 -0.02 -0.06 0.03 0.04 0.03 0.03 0.03 0.04 3 6 0.07 -0.04 0.06 -0.14 -0.01 -0.09 -0.01 -0.01 -0.03 4 6 -0.18 -0.04 -0.05 -0.07 0.00 -0.06 -0.08 -0.02 -0.05 5 1 -0.47 -0.04 -0.23 0.22 0.03 0.08 -0.15 -0.06 -0.07 6 1 -0.36 -0.04 -0.10 -0.13 -0.01 -0.10 -0.20 -0.04 -0.10 7 1 0.13 -0.03 0.10 -0.01 0.00 -0.02 0.04 0.00 -0.03 8 1 -0.05 -0.02 -0.10 -0.08 0.01 0.03 0.05 0.03 0.06 9 16 0.03 -0.13 -0.05 0.20 0.03 -0.06 0.02 0.01 0.03 10 8 0.11 0.29 0.34 0.29 -0.11 0.15 0.01 -0.05 -0.02 11 8 0.13 -0.05 -0.05 -0.23 -0.23 -0.03 -0.12 -0.09 0.07 12 6 0.04 0.00 0.07 -0.18 0.08 -0.10 -0.04 0.01 -0.02 13 6 0.01 -0.01 0.04 -0.02 0.11 -0.03 0.00 0.02 0.01 14 6 0.03 0.10 -0.08 -0.16 -0.06 0.11 0.04 0.25 0.04 15 6 -0.06 0.03 -0.05 -0.12 0.19 0.07 0.19 -0.11 -0.08 16 1 -0.04 0.17 -0.15 -0.06 -0.16 0.22 -0.09 0.42 0.16 17 1 0.09 0.13 -0.13 -0.23 -0.10 0.16 0.27 0.33 -0.01 18 1 -0.06 0.07 -0.04 -0.15 0.35 -0.01 0.16 -0.34 -0.16 19 1 -0.13 0.02 -0.12 -0.20 0.11 0.26 0.41 -0.03 -0.10 7 8 9 A A A Frequencies -- 349.0532 362.3018 394.3633 Red. masses -- 3.9300 4.6298 2.7055 Frc consts -- 0.2821 0.3581 0.2479 IR Inten -- 8.4873 12.1339 5.3273 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.06 0.16 -0.05 0.00 0.00 0.07 0.08 0.02 2 6 -0.04 0.00 0.05 -0.11 -0.04 -0.08 0.08 -0.01 -0.04 3 6 -0.10 -0.04 0.00 -0.05 -0.07 0.03 -0.03 -0.05 0.02 4 6 -0.06 0.02 0.02 0.17 0.02 0.13 -0.16 0.03 -0.03 5 1 0.63 0.12 0.34 -0.04 0.04 -0.01 0.18 0.16 0.06 6 1 -0.05 0.02 0.03 0.51 0.10 0.30 -0.42 0.02 -0.08 7 1 -0.09 -0.05 0.06 -0.21 -0.10 0.00 -0.09 -0.08 0.08 8 1 -0.14 -0.01 -0.04 -0.05 -0.03 -0.05 0.18 0.04 -0.08 9 16 0.01 -0.09 -0.03 0.02 0.14 -0.11 0.00 0.02 0.05 10 8 0.00 0.08 0.00 0.12 -0.04 0.12 -0.03 0.00 -0.04 11 8 0.12 0.04 -0.20 0.00 0.07 0.02 -0.02 -0.01 0.01 12 6 -0.11 -0.02 0.05 -0.02 -0.13 -0.01 0.06 -0.12 -0.06 13 6 -0.07 0.00 0.03 -0.11 -0.16 -0.03 0.06 -0.11 -0.10 14 6 -0.09 0.12 0.03 0.05 0.11 0.00 0.13 0.07 -0.02 15 6 0.04 -0.08 -0.02 -0.11 -0.16 0.02 -0.12 0.03 0.07 16 1 -0.18 0.23 0.05 -0.12 0.32 0.04 -0.03 0.26 -0.04 17 1 0.03 0.17 -0.01 0.29 0.20 -0.01 0.37 0.13 0.05 18 1 0.04 -0.22 -0.03 -0.08 -0.15 0.10 -0.11 0.33 0.13 19 1 0.16 -0.03 -0.05 -0.14 -0.17 0.01 -0.37 -0.09 0.20 10 11 12 A A A Frequencies -- 445.7287 470.3482 529.7434 Red. masses -- 3.3157 3.8541 3.1585 Frc consts -- 0.3881 0.5024 0.5222 IR Inten -- 15.1688 4.3054 20.8835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.01 -0.12 0.12 0.05 0.03 0.01 -0.18 2 6 -0.04 0.03 0.06 -0.03 0.08 0.09 -0.05 0.09 -0.12 3 6 0.03 -0.02 0.02 -0.02 0.04 -0.14 0.00 -0.14 -0.04 4 6 0.02 0.04 0.02 0.09 0.22 -0.07 0.05 -0.02 -0.05 5 1 -0.28 -0.06 -0.06 -0.21 0.01 0.03 0.05 0.03 -0.17 6 1 0.06 0.05 0.04 0.32 0.22 -0.01 0.16 0.07 0.12 7 1 0.03 -0.04 0.11 -0.05 -0.01 0.01 0.05 -0.12 -0.04 8 1 0.02 0.04 0.09 0.01 0.14 -0.06 -0.01 0.08 -0.05 9 16 0.06 -0.02 0.10 0.04 -0.06 0.08 0.05 0.03 0.14 10 8 0.02 0.03 -0.02 -0.01 0.02 -0.03 -0.01 0.02 -0.03 11 8 0.12 0.03 -0.04 -0.05 -0.08 -0.13 0.06 -0.05 -0.03 12 6 -0.08 0.03 -0.21 0.05 -0.04 -0.05 -0.07 -0.04 0.13 13 6 -0.14 0.01 -0.21 0.01 -0.11 0.17 -0.03 0.02 -0.05 14 6 -0.02 -0.03 0.04 0.07 -0.02 -0.02 -0.10 0.02 0.01 15 6 0.00 -0.05 0.04 -0.08 -0.08 -0.01 -0.01 0.02 0.01 16 1 -0.06 -0.01 -0.21 0.18 -0.08 0.47 -0.14 0.06 -0.02 17 1 0.08 -0.12 0.53 -0.02 0.06 -0.48 -0.09 0.04 -0.06 18 1 -0.08 -0.09 -0.19 -0.13 -0.04 -0.13 0.21 -0.04 0.58 19 1 0.24 -0.09 0.48 -0.13 -0.08 -0.06 -0.23 0.08 -0.51 13 14 15 A A A Frequencies -- 560.0085 609.5705 615.3886 Red. masses -- 2.6964 2.2218 1.6002 Frc consts -- 0.4982 0.4864 0.3571 IR Inten -- 8.0592 10.7258 7.2780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.07 0.09 0.03 -0.12 -0.02 -0.02 0.05 2 6 0.15 -0.02 -0.01 -0.03 0.12 -0.01 0.01 -0.06 -0.01 3 6 -0.11 -0.07 0.03 0.07 -0.09 0.00 -0.03 0.04 0.03 4 6 0.07 -0.03 0.10 0.00 -0.02 -0.07 -0.03 -0.03 0.06 5 1 -0.27 0.02 -0.17 0.12 -0.02 -0.08 -0.09 0.02 0.00 6 1 0.32 0.04 0.26 -0.22 0.02 -0.06 -0.06 -0.05 0.01 7 1 -0.19 -0.08 0.00 0.00 -0.07 -0.11 -0.07 0.03 0.02 8 1 0.17 -0.01 -0.02 -0.05 0.10 -0.01 0.02 -0.06 0.00 9 16 -0.01 -0.04 0.01 0.01 -0.03 -0.01 0.02 -0.04 0.00 10 8 -0.03 0.00 -0.03 0.02 0.00 0.00 0.02 0.00 -0.01 11 8 0.00 0.06 -0.08 0.03 0.10 0.14 0.00 0.09 0.03 12 6 -0.10 -0.06 0.01 -0.04 -0.02 0.01 -0.03 0.02 -0.10 13 6 0.16 0.02 0.03 -0.05 -0.02 0.03 -0.01 0.02 -0.10 14 6 -0.08 0.05 0.03 -0.04 -0.01 0.01 0.00 0.01 0.01 15 6 0.05 0.11 -0.01 -0.05 -0.04 0.01 0.02 0.01 0.00 16 1 -0.18 0.19 0.17 0.05 -0.07 0.40 0.15 -0.08 0.60 17 1 0.08 0.13 -0.07 -0.15 0.06 -0.38 -0.11 0.10 -0.48 18 1 -0.10 0.37 -0.36 -0.23 0.00 -0.44 0.17 -0.03 0.39 19 1 0.00 0.01 0.34 0.14 -0.09 0.45 -0.11 0.05 -0.29 16 17 18 A A A Frequencies -- 629.4693 699.5136 752.7884 Red. masses -- 2.6767 3.4270 4.6447 Frc consts -- 0.6249 0.9880 1.5508 IR Inten -- 58.2808 41.8926 4.2499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.04 0.02 0.01 0.00 0.00 0.05 2 6 -0.04 -0.06 -0.08 0.13 0.15 0.23 0.06 0.07 0.15 3 6 0.03 -0.02 0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 4 6 -0.04 -0.03 0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 5 1 0.11 0.09 0.04 -0.30 -0.21 -0.08 -0.31 -0.19 -0.05 6 1 -0.02 -0.02 0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 7 1 0.20 -0.04 0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 8 1 -0.02 -0.06 -0.02 0.25 0.12 0.34 0.19 0.05 0.26 9 16 -0.04 0.12 0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 10 8 -0.05 0.01 0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 11 8 0.12 -0.19 -0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 12 6 0.01 0.03 -0.01 -0.09 -0.03 -0.11 0.11 -0.07 0.35 13 6 0.00 0.02 -0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 14 6 0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 15 6 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 16 1 0.17 -0.13 0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 17 1 -0.17 0.06 -0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 18 1 -0.10 0.02 -0.32 0.12 0.04 0.37 0.03 0.07 0.06 19 1 0.19 -0.02 0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 19 20 21 A A A Frequencies -- 819.6647 841.1025 860.3294 Red. masses -- 2.2651 3.9857 1.9112 Frc consts -- 0.8966 1.6613 0.8335 IR Inten -- 11.3712 4.8961 7.3666 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 2 6 0.06 -0.13 -0.10 0.04 0.13 0.01 0.09 0.03 0.02 3 6 0.08 0.08 -0.02 -0.08 0.13 0.11 0.01 0.13 0.01 4 6 0.11 0.07 -0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 5 1 -0.48 0.01 -0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 6 1 -0.51 -0.09 -0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 7 1 0.14 0.10 -0.04 -0.03 0.15 0.08 0.22 0.17 0.02 8 1 0.07 -0.07 -0.23 0.04 0.11 0.09 0.34 0.06 0.12 9 16 0.00 0.01 0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 11 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 12 6 -0.07 0.04 0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 13 6 0.02 -0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 14 6 -0.13 0.04 0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 15 6 -0.02 -0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 16 1 -0.13 0.03 -0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 17 1 -0.21 0.01 0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 18 1 -0.04 0.05 -0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 19 1 -0.16 -0.15 0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 22 23 24 A A A Frequencies -- 930.1151 947.7997 965.4000 Red. masses -- 1.7855 1.5816 1.5878 Frc consts -- 0.9101 0.8371 0.8719 IR Inten -- 7.6596 4.3808 1.9398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 0.04 0.02 -0.01 -0.14 -0.01 -0.06 2 6 -0.07 0.07 0.00 0.11 -0.06 -0.02 0.06 -0.03 0.01 3 6 0.00 0.17 0.03 0.00 0.05 -0.01 0.03 -0.02 0.01 4 6 0.04 -0.03 0.02 -0.05 0.01 -0.04 0.12 0.03 0.05 5 1 0.16 -0.06 0.06 -0.14 0.09 -0.12 0.64 0.18 0.26 6 1 -0.10 -0.16 -0.21 0.30 0.04 0.06 -0.49 -0.03 -0.16 7 1 0.13 0.16 0.07 0.08 0.06 0.02 -0.02 -0.02 -0.01 8 1 -0.13 0.03 0.03 0.25 -0.02 0.04 0.26 0.00 0.12 9 16 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.02 -0.02 0.00 0.02 -0.01 0.03 -0.03 0.01 -0.03 12 6 -0.02 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 13 6 0.02 0.00 0.00 -0.04 0.00 0.01 -0.01 0.00 -0.01 14 6 -0.04 -0.13 -0.01 -0.03 -0.06 0.00 -0.01 0.01 0.01 15 6 0.04 -0.01 -0.02 -0.12 0.05 0.05 -0.04 0.03 0.02 16 1 -0.42 0.40 0.18 -0.20 0.18 0.08 0.00 -0.01 -0.01 17 1 0.55 0.12 -0.12 0.24 0.06 -0.06 -0.04 0.00 -0.01 18 1 0.03 0.19 0.00 -0.10 -0.57 -0.03 -0.03 -0.22 -0.01 19 1 -0.13 -0.07 0.05 0.42 0.24 -0.13 0.17 0.10 -0.06 25 26 27 A A A Frequencies -- 1027.2134 1030.3146 1041.7780 Red. masses -- 3.5223 1.3595 1.3570 Frc consts -- 2.1898 0.8503 0.8677 IR Inten -- 105.0916 35.0919 108.3921 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 3 6 0.29 -0.11 0.15 -0.01 0.00 0.00 -0.02 0.01 0.01 4 6 -0.07 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 5 1 0.09 0.07 0.03 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 6 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 -0.01 -0.04 7 1 0.52 0.07 -0.03 -0.02 0.00 0.00 -0.06 -0.03 0.11 8 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 0.03 -0.02 0.08 9 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 12 6 -0.01 0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 13 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 -0.01 14 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 0.04 -0.02 0.15 15 6 0.03 -0.03 0.01 0.06 -0.02 0.15 0.02 0.00 0.04 16 1 -0.20 0.16 0.04 0.06 -0.04 0.20 -0.15 0.10 -0.63 17 1 0.18 0.06 -0.15 0.05 -0.04 0.20 -0.19 0.10 -0.62 18 1 -0.01 0.11 -0.05 -0.24 0.09 -0.61 -0.07 0.03 -0.19 19 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 -0.07 0.03 -0.19 28 29 30 A A A Frequencies -- 1069.4116 1076.8648 1086.2805 Red. masses -- 1.7455 4.1692 1.6207 Frc consts -- 1.1762 2.8486 1.1268 IR Inten -- 36.4315 178.8434 55.4731 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.09 0.03 0.04 -0.02 0.02 0.03 -0.01 2 6 -0.03 -0.08 0.00 -0.06 -0.07 -0.02 -0.06 -0.05 -0.02 3 6 -0.03 0.05 0.14 0.00 -0.04 -0.06 -0.01 -0.01 -0.07 4 6 0.03 0.07 -0.13 -0.01 0.03 0.03 -0.02 0.03 0.03 5 1 0.05 -0.33 0.00 -0.09 0.20 -0.11 -0.07 0.27 -0.12 6 1 0.03 0.11 -0.05 -0.17 0.18 0.22 -0.14 0.15 0.19 7 1 -0.24 -0.19 0.70 0.15 0.01 -0.05 0.00 0.06 -0.26 8 1 -0.04 -0.21 0.37 0.23 -0.21 0.65 0.27 -0.21 0.75 9 16 0.01 0.00 0.00 -0.17 -0.02 0.05 0.06 -0.01 -0.02 10 8 -0.01 0.00 0.00 0.34 0.04 -0.11 -0.12 -0.01 0.04 11 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 12 6 0.00 -0.02 0.01 0.02 0.03 0.00 0.01 0.03 0.00 13 6 0.01 0.00 0.01 -0.03 0.03 0.04 -0.01 0.02 0.03 14 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 15 6 0.00 0.00 -0.02 0.04 -0.01 -0.04 0.02 -0.01 -0.02 16 1 0.07 -0.05 0.10 -0.06 0.05 0.02 -0.05 0.05 -0.01 17 1 -0.05 -0.03 0.10 0.13 0.02 -0.01 0.09 0.02 -0.02 18 1 0.03 0.01 0.05 0.05 0.19 0.05 0.03 0.10 0.04 19 1 0.02 -0.01 0.06 -0.10 -0.08 0.10 -0.05 -0.05 0.08 31 32 33 A A A Frequencies -- 1115.3917 1146.6138 1192.4358 Red. masses -- 1.7671 1.1696 1.2257 Frc consts -- 1.2953 0.9060 1.0268 IR Inten -- 89.0400 1.9879 3.2915 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 3 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 4 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 5 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 6 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 -0.01 -0.06 -0.09 7 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.36 8 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 9 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 12 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 13 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 14 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 15 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 16 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 17 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 18 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 19 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 34 35 36 A A A Frequencies -- 1198.2902 1229.9774 1262.9662 Red. masses -- 1.9586 2.0930 1.8207 Frc consts -- 1.6570 1.8656 1.7111 IR Inten -- 21.0601 8.1369 42.6134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 2 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 3 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 4 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 5 1 -0.01 0.03 -0.01 0.00 0.06 -0.02 -0.02 0.53 -0.22 6 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 7 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 8 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 9 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 10 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 12 6 0.06 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 13 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 14 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 15 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 16 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 17 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 18 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 19 1 -0.20 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 37 38 39 A A A Frequencies -- 1311.2916 1313.6378 1330.6842 Red. masses -- 2.1590 2.4608 1.2075 Frc consts -- 2.1873 2.5019 1.2597 IR Inten -- 13.8626 7.4518 18.6929 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.11 0.02 0.09 -0.08 0.01 0.01 -0.02 2 6 0.03 -0.10 0.02 -0.10 -0.04 0.09 -0.05 -0.02 0.04 3 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 0.02 0.01 -0.01 4 6 -0.07 0.03 0.16 -0.04 0.01 0.09 -0.01 0.00 0.01 5 1 0.07 -0.62 0.14 0.00 -0.13 0.00 0.00 0.04 -0.02 6 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 0.01 -0.02 -0.02 7 1 0.10 0.00 0.00 -0.12 -0.11 0.05 -0.07 -0.03 0.03 8 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 0.07 0.05 -0.06 9 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 12 6 -0.03 -0.07 0.00 0.08 0.17 0.01 -0.03 0.01 0.01 13 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 0.07 0.01 -0.02 14 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 0.01 0.01 15 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 0.02 0.05 0.00 16 1 0.16 -0.20 -0.09 -0.39 0.47 0.18 0.24 -0.33 -0.12 17 1 0.16 0.05 -0.03 -0.35 -0.13 0.07 0.39 0.16 -0.08 18 1 0.02 0.29 0.04 0.00 -0.25 -0.03 0.01 -0.57 -0.08 19 1 0.09 0.04 -0.04 0.01 0.00 0.00 -0.46 -0.17 0.16 40 41 42 A A A Frequencies -- 1350.2017 1734.3474 1790.7727 Red. masses -- 1.4351 8.5858 9.7850 Frc consts -- 1.5415 15.2160 18.4881 IR Inten -- 48.4684 12.5775 9.0884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.15 0.55 0.12 -0.01 -0.02 0.00 2 6 0.01 -0.03 0.00 0.01 -0.05 -0.01 -0.05 -0.02 0.02 3 6 -0.01 0.02 0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 0.17 -0.52 -0.21 0.00 0.01 0.00 5 1 0.01 -0.04 0.01 -0.11 0.02 0.30 0.00 0.02 0.00 6 1 0.00 0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 7 1 0.15 0.06 -0.04 -0.07 -0.09 0.19 -0.02 -0.03 -0.01 8 1 0.16 0.06 -0.07 -0.07 -0.08 0.22 0.10 0.04 -0.05 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 12 6 0.01 -0.11 -0.02 -0.01 -0.01 0.00 -0.24 0.00 0.07 13 6 -0.07 0.09 0.04 0.00 0.02 0.00 0.37 0.53 -0.08 14 6 0.07 0.00 -0.02 0.01 0.00 0.00 0.20 -0.05 -0.06 15 6 0.05 0.04 -0.01 0.00 -0.01 0.00 -0.28 -0.43 0.06 16 1 -0.23 0.34 0.12 0.00 0.00 0.00 0.08 0.08 -0.01 17 1 -0.51 -0.21 0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 18 1 0.02 -0.37 -0.06 0.00 0.01 0.00 -0.26 0.01 0.10 19 1 -0.47 -0.17 0.16 0.00 -0.01 0.00 0.10 -0.25 -0.08 43 44 45 A A A Frequencies -- 1804.9622 2706.3609 2719.9839 Red. masses -- 9.9166 1.0677 1.0706 Frc consts -- 19.0349 4.6076 4.6666 IR Inten -- 0.7775 56.4772 41.4444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 3 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 6 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 7 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 8 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 15 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 16 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 17 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 18 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 19 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 46 47 48 A A A Frequencies -- 2723.7961 2728.9432 2756.4016 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7831 4.7973 4.8031 IR Inten -- 86.2442 70.7323 107.5020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 2 6 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.01 3 6 0.00 -0.01 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 -0.03 0.01 5 1 0.01 0.00 -0.01 0.02 -0.01 -0.04 -0.38 0.22 0.79 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.34 -0.21 7 1 -0.02 0.09 0.03 0.01 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.03 0.09 0.03 -0.08 0.25 0.09 -0.03 0.09 0.03 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 -0.01 0.06 -0.04 -0.03 0.00 0.00 0.00 16 1 0.56 0.43 -0.07 -0.11 -0.08 0.01 0.00 0.00 0.00 17 1 -0.22 0.61 0.16 0.05 -0.13 -0.04 0.00 0.01 0.00 18 1 -0.13 -0.01 0.05 -0.64 -0.05 0.25 -0.02 0.00 0.01 19 1 -0.03 0.11 0.03 -0.17 0.59 0.14 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 2773.3484 2781.2630 2789.7532 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8371 IR Inten -- 153.5341 176.5385 145.1057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.06 0.04 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.16 -0.09 -0.34 -0.01 0.01 0.02 -0.02 0.01 0.05 6 1 0.08 0.76 -0.49 -0.01 -0.06 0.04 -0.01 -0.06 0.04 7 1 -0.02 0.05 0.02 0.01 -0.03 -0.01 0.01 -0.02 -0.01 8 1 0.02 -0.06 -0.02 0.00 -0.01 0.00 -0.01 0.04 0.01 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 -0.05 0.02 0.02 -0.03 0.01 0.01 15 6 0.00 0.00 0.00 0.02 0.03 0.00 -0.03 -0.05 0.01 16 1 0.06 0.05 -0.01 0.45 0.39 -0.05 0.25 0.21 -0.03 17 1 0.02 -0.07 -0.02 0.17 -0.59 -0.15 0.09 -0.31 -0.08 18 1 0.03 0.00 -0.01 -0.29 0.00 0.12 0.56 0.00 -0.22 19 1 -0.01 0.03 0.01 0.11 -0.32 -0.09 -0.21 0.58 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.814721841.422042089.20821 X 0.99940 0.01033 -0.03310 Y -0.01007 0.99992 0.00784 Z 0.03318 -0.00750 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04704 0.04146 Rotational constants (GHZ): 1.66518 0.98008 0.86384 Zero-point vibrational energy 353085.3 (Joules/Mol) 84.38942 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.55 165.03 249.01 312.32 415.08 (Kelvin) 432.21 502.21 521.27 567.40 641.30 676.73 762.18 805.73 877.03 885.41 905.66 1006.44 1083.09 1179.31 1210.16 1237.82 1338.23 1363.67 1388.99 1477.93 1482.39 1498.88 1538.64 1549.37 1562.91 1604.80 1649.72 1715.65 1724.07 1769.66 1817.12 1886.65 1890.03 1914.56 1942.64 2495.34 2576.52 2596.93 3893.84 3913.45 3918.93 3926.34 3965.84 3990.22 4001.61 4013.83 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.983 95.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.317 Vibration 1 0.597 1.973 4.407 Vibration 2 0.608 1.937 3.188 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138872D-45 -45.857386 -105.590533 Total V=0 0.100096D+17 16.000417 36.842321 Vib (Bot) 0.221926D-59 -59.653792 -137.357931 Vib (Bot) 1 0.335485D+01 0.525673 1.210406 Vib (Bot) 2 0.178382D+01 0.251350 0.578755 Vib (Bot) 3 0.116323D+01 0.065665 0.151199 Vib (Bot) 4 0.912342D+00 -0.039842 -0.091740 Vib (Bot) 5 0.663404D+00 -0.178222 -0.410371 Vib (Bot) 6 0.632932D+00 -0.198643 -0.457393 Vib (Bot) 7 0.528896D+00 -0.276630 -0.636963 Vib (Bot) 8 0.505129D+00 -0.296598 -0.682941 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790062 Vib (Bot) 10 0.386065D+00 -0.413339 -0.951749 Vib (Bot) 11 0.358511D+00 -0.445498 -1.025797 Vib (Bot) 12 0.301971D+00 -0.520035 -1.197424 Vib (Bot) 13 0.277534D+00 -0.556684 -1.281813 Vib (Bot) 14 0.242545D+00 -0.615208 -1.416569 Vib (Bot) 15 0.238795D+00 -0.621974 -1.432149 Vib (V=0) 0.159960D+03 2.204011 5.074923 Vib (V=0) 1 0.389190D+01 0.590162 1.358898 Vib (V=0) 2 0.235257D+01 0.371542 0.855507 Vib (V=0) 3 0.176614D+01 0.247024 0.568794 Vib (V=0) 4 0.154037D+01 0.187625 0.432022 Vib (V=0) 5 0.133073D+01 0.124089 0.285725 Vib (V=0) 6 0.130660D+01 0.116142 0.267428 Vib (V=0) 7 0.122783D+01 0.089137 0.205245 Vib (V=0) 8 0.121074D+01 0.083052 0.191234 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113170D+01 0.053732 0.123722 Vib (V=0) 11 0.111525D+01 0.047371 0.109077 Vib (V=0) 12 0.108411D+01 0.035074 0.080761 Vib (V=0) 13 0.107186D+01 0.030138 0.069396 Vib (V=0) 14 0.105572D+01 0.023550 0.054226 Vib (V=0) 15 0.105410D+01 0.022880 0.052684 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730956D+06 5.863891 13.502109 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007434 0.000019375 0.000014406 2 6 0.000006801 -0.000011432 -0.000012915 3 6 -0.000014818 0.000009868 0.000016749 4 6 0.000016496 -0.000018460 -0.000022271 5 1 0.000001764 -0.000003220 -0.000005731 6 1 -0.000004390 0.000004731 0.000001397 7 1 0.000002009 -0.000003746 0.000000711 8 1 -0.000001152 0.000000914 -0.000000492 9 16 0.000036851 0.000003376 -0.000009009 10 8 -0.000030489 -0.000010854 0.000010129 11 8 -0.000002661 0.000010887 0.000004358 12 6 0.000008485 -0.000001963 0.000000597 13 6 -0.000000850 0.000002438 0.000001020 14 6 -0.000005789 0.000003539 -0.000000247 15 6 -0.000002501 -0.000003907 0.000000562 16 1 -0.000001692 0.000000360 -0.000001487 17 1 -0.000000617 -0.000000780 0.000000530 18 1 -0.000000545 -0.000000419 0.000001112 19 1 0.000000533 -0.000000706 0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036851 RMS 0.000010005 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033600 RMS 0.000004598 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02931 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05570 0.05671 0.08165 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09957 0.10556 Eigenvalues --- 0.10639 0.10684 0.13682 0.14405 0.14870 Eigenvalues --- 0.15878 0.16366 0.19897 0.25076 0.25900 Eigenvalues --- 0.26170 0.26821 0.26903 0.27139 0.27828 Eigenvalues --- 0.28046 0.28222 0.30537 0.32658 0.34454 Eigenvalues --- 0.36092 0.43421 0.48666 0.64707 0.77174 Eigenvalues --- 0.78153 Angle between quadratic step and forces= 77.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037881 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82298 0.00000 0.00000 -0.00001 -0.00001 2.82298 R2 2.53820 0.00001 0.00000 0.00003 0.00003 2.53823 R3 2.04814 -0.00001 0.00000 -0.00003 -0.00003 2.04811 R4 2.08744 0.00000 0.00000 0.00002 0.00002 2.08746 R5 3.55449 -0.00001 0.00000 -0.00005 -0.00005 3.55444 R6 2.84730 -0.00001 0.00000 -0.00001 -0.00001 2.84728 R7 2.84943 -0.00002 0.00000 -0.00007 -0.00007 2.84936 R8 2.09380 0.00000 0.00000 0.00002 0.00002 2.09383 R9 2.73372 0.00000 0.00000 0.00002 0.00002 2.73373 R10 2.89134 0.00000 0.00000 0.00001 0.00001 2.89135 R11 2.04077 0.00000 0.00000 -0.00001 -0.00001 2.04077 R12 2.75186 0.00003 0.00000 0.00008 0.00008 2.75194 R13 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R14 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R15 2.51881 -0.00001 0.00000 -0.00001 -0.00001 2.51880 R16 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R17 2.04389 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R19 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R20 2.04052 0.00000 0.00000 0.00000 0.00000 2.04051 A1 2.02703 0.00000 0.00000 -0.00005 -0.00005 2.02699 A2 2.06977 0.00000 0.00000 0.00005 0.00005 2.06983 A3 2.18569 0.00000 0.00000 -0.00001 -0.00001 2.18568 A4 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A5 1.82078 0.00000 0.00000 0.00001 0.00001 1.82079 A6 1.94069 0.00000 0.00000 -0.00005 -0.00005 1.94064 A7 1.92658 0.00000 0.00000 -0.00005 -0.00005 1.92654 A8 1.98306 0.00000 0.00000 -0.00001 -0.00001 1.98305 A9 1.79826 0.00000 0.00000 0.00012 0.00012 1.79838 A10 2.00658 0.00000 0.00000 -0.00003 -0.00003 2.00654 A11 1.90233 0.00000 0.00000 0.00002 0.00002 1.90235 A12 1.89154 0.00000 0.00000 0.00011 0.00011 1.89165 A13 1.80286 0.00000 0.00000 0.00001 0.00001 1.80287 A14 1.99796 0.00000 0.00000 -0.00002 -0.00002 1.99794 A15 1.85266 0.00000 0.00000 -0.00010 -0.00010 1.85256 A16 2.00908 0.00000 0.00000 0.00001 0.00001 2.00909 A17 2.19474 0.00000 0.00000 -0.00007 -0.00007 2.19467 A18 2.07896 0.00001 0.00000 0.00006 0.00006 2.07902 A19 1.86131 0.00000 0.00000 0.00000 0.00000 1.86131 A20 1.68748 0.00000 0.00000 0.00001 0.00001 1.68749 A21 1.94746 0.00000 0.00000 -0.00009 -0.00009 1.94737 A22 2.04355 0.00000 0.00000 -0.00002 -0.00002 2.04353 A23 1.95365 0.00000 0.00000 -0.00001 -0.00001 1.95365 A24 2.13655 0.00000 0.00000 0.00000 0.00000 2.13655 A25 2.19295 0.00000 0.00000 0.00001 0.00001 2.19296 A26 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A27 2.13836 0.00000 0.00000 -0.00001 -0.00001 2.13835 A28 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A29 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A30 2.15404 0.00000 0.00000 -0.00001 -0.00001 2.15403 A31 1.97219 0.00000 0.00000 0.00001 0.00001 1.97219 A32 2.15425 0.00000 0.00000 0.00000 0.00000 2.15426 A33 2.15884 0.00000 0.00000 0.00000 0.00000 2.15884 A34 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 D1 3.13903 0.00000 0.00000 -0.00002 -0.00002 3.13901 D2 1.04241 0.00000 0.00000 0.00003 0.00003 1.04244 D3 -0.88450 0.00000 0.00000 -0.00009 -0.00009 -0.88459 D4 0.03531 0.00000 0.00000 0.00000 0.00000 0.03532 D5 -2.06131 0.00000 0.00000 0.00005 0.00005 -2.06125 D6 2.29497 0.00000 0.00000 -0.00007 -0.00007 2.29490 D7 0.00170 0.00000 0.00000 -0.00003 -0.00003 0.00167 D8 -3.10908 0.00000 0.00000 0.00007 0.00007 -3.10901 D9 3.10258 0.00000 0.00000 -0.00005 -0.00005 3.10252 D10 -0.00821 0.00000 0.00000 0.00004 0.00004 -0.00817 D11 0.99821 0.00000 0.00000 -0.00012 -0.00012 0.99809 D12 -1.00777 0.00000 0.00000 -0.00003 -0.00003 -1.00780 D13 -1.13301 0.00000 0.00000 -0.00010 -0.00010 -1.13311 D14 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13900 D15 3.02693 0.00000 0.00000 -0.00013 -0.00013 3.02680 D16 1.02095 0.00000 0.00000 -0.00003 -0.00003 1.02091 D17 0.78868 0.00000 0.00000 0.00036 0.00036 0.78904 D18 -2.36517 0.00000 0.00000 0.00049 0.00049 -2.36468 D19 3.04598 0.00000 0.00000 0.00029 0.00029 3.04627 D20 -0.10787 0.00000 0.00000 0.00042 0.00042 -0.10745 D21 -1.15264 0.00000 0.00000 0.00031 0.00031 -1.15234 D22 1.97670 0.00000 0.00000 0.00043 0.00043 1.97713 D23 -3.10954 0.00000 0.00000 0.00000 0.00000 -3.10953 D24 0.00344 0.00000 0.00000 -0.00009 -0.00009 0.00335 D25 -1.09580 0.00000 0.00000 0.00001 0.00001 -1.09579 D26 2.01717 0.00000 0.00000 -0.00008 -0.00008 2.01709 D27 0.91322 0.00000 0.00000 -0.00003 -0.00003 0.91319 D28 -2.25699 0.00000 0.00000 -0.00012 -0.00012 -2.25712 D29 0.92491 0.00000 0.00000 0.00001 0.00001 0.92492 D30 3.06623 0.00000 0.00000 -0.00001 -0.00001 3.06622 D31 -1.10908 0.00000 0.00000 -0.00008 -0.00008 -1.10916 D32 -0.94742 0.00000 0.00000 0.00030 0.00030 -0.94712 D33 2.18638 0.00000 0.00000 0.00052 0.00052 2.18690 D34 3.07055 0.00000 0.00000 0.00027 0.00027 3.07082 D35 -0.07884 0.00000 0.00000 0.00049 0.00049 -0.07835 D36 1.09381 0.00000 0.00000 0.00033 0.00033 1.09414 D37 -2.05558 0.00000 0.00000 0.00055 0.00055 -2.05503 D38 0.06827 0.00000 0.00000 0.00000 0.00000 0.06828 D39 -1.86705 0.00000 0.00000 0.00002 0.00002 -1.86703 D40 0.10924 0.00000 0.00000 -0.00045 -0.00045 0.10879 D41 -3.01977 0.00000 0.00000 -0.00058 -0.00058 -3.02035 D42 -3.02426 0.00000 0.00000 -0.00068 -0.00068 -3.02493 D43 0.12992 0.00000 0.00000 -0.00080 -0.00080 0.12912 D44 -3.13165 0.00000 0.00000 -0.00022 -0.00022 -3.13187 D45 0.01071 0.00000 0.00000 -0.00021 -0.00021 0.01050 D46 0.00105 0.00000 0.00000 0.00002 0.00002 0.00107 D47 -3.13977 0.00000 0.00000 0.00004 0.00004 -3.13974 D48 -3.12978 0.00000 0.00000 -0.00011 -0.00011 -3.12989 D49 0.01962 0.00000 0.00000 -0.00008 -0.00008 0.01953 D50 -0.00197 0.00000 0.00000 0.00003 0.00003 -0.00194 D51 -3.13575 0.00000 0.00000 0.00005 0.00005 -3.13570 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001660 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-9.838256D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1046 -DE/DX = 0.0 ! ! R5 R(2,9) 1.881 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5067 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5079 -DE/DX = 0.0 ! ! R8 R(3,7) 1.108 -DE/DX = 0.0 ! ! R9 R(3,11) 1.4466 -DE/DX = 0.0 ! ! R10 R(3,12) 1.53 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4562 -DE/DX = 0.0 ! ! R13 R(9,11) 1.697 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4854 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3329 -DE/DX = 0.0 ! ! R16 R(13,15) 1.3359 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0808 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1403 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5893 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2307 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.3657 -DE/DX = 0.0 ! ! A5 A(1,2,9) 104.3231 -DE/DX = 0.0 ! ! A6 A(1,2,13) 111.1934 -DE/DX = 0.0 ! ! A7 A(8,2,9) 110.385 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.6211 -DE/DX = 0.0 ! ! A9 A(9,2,13) 103.033 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9684 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.9953 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.3771 -DE/DX = 0.0 ! ! A13 A(7,3,11) 103.2961 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.4749 -DE/DX = 0.0 ! ! A15 A(11,3,12) 106.1496 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1121 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.7494 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1157 -DE/DX = 0.0 ! ! A19 A(2,9,10) 106.645 -DE/DX = 0.0 ! ! A20 A(2,9,11) 96.6857 -DE/DX = 0.0 ! ! A21 A(10,9,11) 111.5811 -DE/DX = 0.0 ! ! A22 A(3,11,9) 117.087 -DE/DX = 0.0 ! ! A23 A(3,12,13) 111.9361 -DE/DX = 0.0 ! ! A24 A(3,12,14) 122.4154 -DE/DX = 0.0 ! ! A25 A(13,12,14) 125.6468 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.6313 -DE/DX = 0.0 ! ! A27 A(2,13,15) 122.519 -DE/DX = 0.0 ! ! A28 A(12,13,15) 124.8456 -DE/DX = 0.0 ! ! A29 A(12,14,16) 123.5848 -DE/DX = 0.0 ! ! A30 A(12,14,17) 123.4173 -DE/DX = 0.0 ! ! A31 A(16,14,17) 112.9979 -DE/DX = 0.0 ! ! A32 A(13,15,18) 123.4297 -DE/DX = 0.0 ! ! A33 A(13,15,19) 123.6923 -DE/DX = 0.0 ! ! A34 A(18,15,19) 112.8767 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 179.8531 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 59.7256 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) -50.6781 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 2.0233 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -118.1042 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) 131.4922 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0975 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -178.1373 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 177.7645 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.4703 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) 57.1933 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) -57.741 -DE/DX = 0.0 ! ! D13 D(8,2,9,10) -64.9168 -DE/DX = 0.0 ! ! D14 D(8,2,9,11) -179.8511 -DE/DX = 0.0 ! ! D15 D(13,2,9,10) 173.4301 -DE/DX = 0.0 ! ! D16 D(13,2,9,11) 58.4958 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) 45.1878 -DE/DX = 0.0 ! ! D18 D(1,2,13,15) -135.5141 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) 174.5216 -DE/DX = 0.0 ! ! D20 D(8,2,13,15) -6.1803 -DE/DX = 0.0 ! ! D21 D(9,2,13,12) -66.0416 -DE/DX = 0.0 ! ! D22 D(9,2,13,15) 113.2564 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -178.1633 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) 0.1969 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) -62.7849 -DE/DX = 0.0 ! ! D26 D(11,3,4,6) 115.5753 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) 52.3235 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) -129.3163 -DE/DX = 0.0 ! ! D29 D(4,3,11,9) 52.9933 -DE/DX = 0.0 ! ! D30 D(7,3,11,9) 175.682 -DE/DX = 0.0 ! ! D31 D(12,3,11,9) -63.5457 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) -54.2833 -DE/DX = 0.0 ! ! D33 D(4,3,12,14) 125.2702 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) 175.9293 -DE/DX = 0.0 ! ! D35 D(7,3,12,14) -4.5171 -DE/DX = 0.0 ! ! D36 D(11,3,12,13) 62.6706 -DE/DX = 0.0 ! ! D37 D(11,3,12,14) -117.7759 -DE/DX = 0.0 ! ! D38 D(2,9,11,3) 3.9117 -DE/DX = 0.0 ! ! D39 D(10,9,11,3) -106.9743 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) 6.259 -DE/DX = 0.0 ! ! D41 D(3,12,13,15) -173.0198 -DE/DX = 0.0 ! ! D42 D(14,12,13,2) -173.2772 -DE/DX = 0.0 ! ! D43 D(14,12,13,15) 7.444 -DE/DX = 0.0 ! ! D44 D(3,12,14,16) -179.4304 -DE/DX = 0.0 ! ! D45 D(3,12,14,17) 0.6138 -DE/DX = 0.0 ! ! D46 D(13,12,14,16) 0.0599 -DE/DX = 0.0 ! ! D47 D(13,12,14,17) -179.8958 -DE/DX = 0.0 ! ! D48 D(2,13,15,18) -179.3232 -DE/DX = 0.0 ! ! D49 D(2,13,15,19) 1.124 -DE/DX = 0.0 ! ! D50 D(12,13,15,18) -0.1126 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 17:22:41 2018.