Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8400. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.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 -0.34993 0.98596 1.70432 C -0.45829 -0.40153 1.16423 C 0.8521 -0.82203 0.54304 C 1.37605 0.18935 -0.40874 C 0.4595 1.40448 -0.52797 C 0.13888 1.91096 0.86279 H -0.65823 1.17153 2.72584 H -0.84736 -1.13693 1.89071 H 0.81994 2.18077 -1.23225 H 0.29144 2.95564 1.08783 C 2.50953 0.08715 -1.1034 C 1.44266 -1.98538 0.82742 H 1.03604 -2.70909 1.51812 H 2.37019 -2.308 0.37635 H 3.1724 -0.76567 -1.0393 H 2.85546 0.84082 -1.79693 S -1.42643 -0.6946 -0.77603 O -0.77944 0.69972 -1.50754 O -2.36033 -0.34944 0.28618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 estimate D2E/DX2 ! ! R2 R(1,6) 1.3427 estimate D2E/DX2 ! ! R3 R(1,7) 1.083 estimate D2E/DX2 ! ! R4 R(2,3) 1.5099 estimate D2E/DX2 ! ! R5 R(2,8) 1.1045 estimate D2E/DX2 ! ! R6 R(2,17) 2.1881 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,12) 1.3353 estimate D2E/DX2 ! ! R9 R(4,5) 1.5267 estimate D2E/DX2 ! ! R10 R(4,11) 1.3333 estimate D2E/DX2 ! ! R11 R(5,6) 1.5144 estimate D2E/DX2 ! ! R12 R(5,9) 1.1084 estimate D2E/DX2 ! ! R13 R(5,18) 1.7295 estimate D2E/DX2 ! ! R14 R(6,10) 1.0795 estimate D2E/DX2 ! ! R15 R(11,15) 1.082 estimate D2E/DX2 ! ! R16 R(11,16) 1.0811 estimate D2E/DX2 ! ! R17 R(12,13) 1.0799 estimate D2E/DX2 ! ! R18 R(12,14) 1.0807 estimate D2E/DX2 ! ! R19 R(17,18) 1.7023 estimate D2E/DX2 ! ! R20 R(17,19) 1.4559 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1027 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.674 estimate D2E/DX2 ! ! A3 A(6,1,7) 125.2223 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.1627 estimate D2E/DX2 ! ! A5 A(1,2,8) 113.9808 estimate D2E/DX2 ! ! A6 A(1,2,17) 118.5167 estimate D2E/DX2 ! ! A7 A(3,2,8) 113.0094 estimate D2E/DX2 ! ! A8 A(3,2,17) 88.9619 estimate D2E/DX2 ! ! A9 A(8,2,17) 109.7671 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3576 estimate D2E/DX2 ! ! A11 A(2,3,12) 122.605 estimate D2E/DX2 ! ! A12 A(4,3,12) 125.0342 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3625 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.5854 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.0517 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.7576 estimate D2E/DX2 ! ! A17 A(4,5,9) 114.3198 estimate D2E/DX2 ! ! A18 A(4,5,18) 98.625 estimate D2E/DX2 ! ! A19 A(6,5,9) 114.716 estimate D2E/DX2 ! ! A20 A(6,5,18) 120.3151 estimate D2E/DX2 ! ! A21 A(9,5,18) 99.1176 estimate D2E/DX2 ! ! A22 A(1,6,5) 114.9764 estimate D2E/DX2 ! ! A23 A(1,6,10) 125.9805 estimate D2E/DX2 ! ! A24 A(5,6,10) 119.0247 estimate D2E/DX2 ! ! A25 A(4,11,15) 123.3905 estimate D2E/DX2 ! ! A26 A(4,11,16) 123.5611 estimate D2E/DX2 ! ! A27 A(15,11,16) 113.0446 estimate D2E/DX2 ! ! A28 A(3,12,13) 123.6112 estimate D2E/DX2 ! ! A29 A(3,12,14) 123.4217 estimate D2E/DX2 ! ! A30 A(13,12,14) 112.9592 estimate D2E/DX2 ! ! A31 A(2,17,18) 95.9218 estimate D2E/DX2 ! ! A32 A(2,17,19) 66.7409 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.2924 estimate D2E/DX2 ! ! A34 A(5,18,17) 111.2627 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 50.7282 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 178.9768 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -49.4984 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -128.9198 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.6712 estimate D2E/DX2 ! ! D6 D(7,1,2,17) 130.8536 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 2.0736 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -179.5133 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -178.3044 estimate D2E/DX2 ! ! D10 D(7,1,6,10) 0.1087 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -50.0009 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 130.6231 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -178.78 estimate D2E/DX2 ! ! D14 D(8,2,3,12) 1.8439 estimate D2E/DX2 ! ! D15 D(17,2,3,4) 70.1324 estimate D2E/DX2 ! ! D16 D(17,2,3,12) -109.2437 estimate D2E/DX2 ! ! D17 D(1,2,17,18) 38.6403 estimate D2E/DX2 ! ! D18 D(1,2,17,19) -72.0176 estimate D2E/DX2 ! ! D19 D(3,2,17,18) -73.8481 estimate D2E/DX2 ! ! D20 D(3,2,17,19) 175.4939 estimate D2E/DX2 ! ! D21 D(8,2,17,18) 172.0152 estimate D2E/DX2 ! ! D22 D(8,2,17,19) 61.3573 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -0.1353 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -179.9455 estimate D2E/DX2 ! ! D25 D(12,3,4,5) 179.2228 estimate D2E/DX2 ! ! D26 D(12,3,4,11) -0.5874 estimate D2E/DX2 ! ! D27 D(2,3,12,13) -0.141 estimate D2E/DX2 ! ! D28 D(2,3,12,14) 178.7658 estimate D2E/DX2 ! ! D29 D(4,3,12,13) -179.4363 estimate D2E/DX2 ! ! D30 D(4,3,12,14) -0.5295 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 50.4114 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -179.9418 estimate D2E/DX2 ! ! D33 D(3,4,5,18) -75.7936 estimate D2E/DX2 ! ! D34 D(11,4,5,6) -129.7706 estimate D2E/DX2 ! ! D35 D(11,4,5,9) -0.1239 estimate D2E/DX2 ! ! D36 D(11,4,5,18) 104.0244 estimate D2E/DX2 ! ! D37 D(3,4,11,15) 0.0996 estimate D2E/DX2 ! ! D38 D(3,4,11,16) 179.3391 estimate D2E/DX2 ! ! D39 D(5,4,11,15) -179.6933 estimate D2E/DX2 ! ! D40 D(5,4,11,16) -0.4539 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -53.1726 estimate D2E/DX2 ! ! D42 D(4,5,6,10) 128.296 estimate D2E/DX2 ! ! D43 D(9,5,6,1) 177.3996 estimate D2E/DX2 ! ! D44 D(9,5,6,10) -1.1318 estimate D2E/DX2 ! ! D45 D(18,5,6,1) 59.2871 estimate D2E/DX2 ! ! D46 D(18,5,6,10) -119.2443 estimate D2E/DX2 ! ! D47 D(4,5,18,17) 56.2653 estimate D2E/DX2 ! ! D48 D(6,5,18,17) -61.474 estimate D2E/DX2 ! ! D49 D(9,5,18,17) 172.7663 estimate D2E/DX2 ! ! D50 D(2,17,18,5) 10.5856 estimate D2E/DX2 ! ! D51 D(19,17,18,5) 77.9003 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 -0.349928 0.985959 1.704321 2 6 0 -0.458288 -0.401529 1.164226 3 6 0 0.852103 -0.822026 0.543042 4 6 0 1.376054 0.189350 -0.408739 5 6 0 0.459496 1.404477 -0.527967 6 6 0 0.138884 1.910964 0.862785 7 1 0 -0.658230 1.171530 2.725841 8 1 0 -0.847362 -1.136930 1.890707 9 1 0 0.819935 2.180767 -1.232246 10 1 0 0.291442 2.955638 1.087826 11 6 0 2.509525 0.087148 -1.103397 12 6 0 1.442663 -1.985375 0.827418 13 1 0 1.036037 -2.709090 1.518119 14 1 0 2.370191 -2.307997 0.376348 15 1 0 3.172399 -0.765665 -1.039297 16 1 0 2.855456 0.840824 -1.796927 17 16 0 -1.426425 -0.694603 -0.776033 18 8 0 -0.779441 0.699720 -1.507535 19 8 0 -2.360332 -0.349438 0.286177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492839 0.000000 3 C 2.462165 1.509905 0.000000 4 C 2.842292 2.487603 1.484349 0.000000 5 C 2.411106 2.639603 2.501703 1.526705 0.000000 6 C 1.342667 2.407302 2.842561 2.472108 1.514435 7 H 1.083047 2.225563 3.319636 3.863752 3.448310 8 H 2.188341 1.104522 2.191700 3.462665 3.743877 9 H 3.379286 3.747691 3.488474 2.225573 1.108400 10 H 2.161263 3.440712 3.857703 3.326926 2.246137 11 C 4.107020 3.766807 2.506872 1.333323 2.503816 12 C 3.579269 2.497123 1.335295 2.502389 3.780844 13 H 3.950817 2.771838 2.132045 3.497048 4.630367 14 H 4.473556 3.500809 2.130842 2.800252 4.272119 15 H 4.796083 4.262628 2.809047 2.129909 3.511526 16 H 4.749136 4.614409 3.500564 2.130754 2.769222 17 S 3.183598 2.188102 2.635885 2.961447 2.832733 18 O 3.253065 2.907610 3.030266 2.472648 1.729509 19 O 2.799311 2.095580 3.257155 3.838461 3.419135 6 7 8 9 10 6 C 0.000000 7 H 2.157112 0.000000 8 H 3.364367 2.462155 0.000000 9 H 2.219410 4.343959 4.851786 0.000000 10 H 1.079473 2.601540 4.323263 2.502492 0.000000 11 C 3.579402 5.086612 4.661729 2.693428 4.236695 12 C 4.108838 4.240732 2.663580 4.689003 5.080033 13 H 4.751762 4.403220 2.481471 5.614438 5.729635 14 H 4.797393 5.176732 3.743972 5.013968 5.703793 15 H 4.470400 5.709878 4.988110 3.775285 5.164558 16 H 3.949561 5.736792 5.587577 2.501531 4.400955 17 S 3.453245 4.041745 2.764502 3.677230 4.444018 18 O 2.815821 4.261311 3.863411 2.197109 3.601646 19 O 3.418769 3.341026 2.341738 4.338392 4.312549 11 12 13 14 15 11 C 0.000000 12 C 3.026812 0.000000 13 H 4.106393 1.079896 0.000000 14 H 2.818826 1.080674 1.801245 0.000000 15 H 1.082035 2.822110 3.857631 2.241958 0.000000 16 H 1.081055 4.107380 5.186685 3.856641 1.804235 17 S 4.026165 3.531121 3.922374 4.283144 4.606902 18 O 3.369847 4.195175 4.906173 4.745057 4.240712 19 O 5.083014 4.175165 4.315201 5.120736 5.704493 16 17 18 19 16 H 0.000000 17 S 4.662003 0.000000 18 O 3.649128 1.702299 0.000000 19 O 5.741123 1.455889 2.611006 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 0.447522 -0.443450 1.894010 2 6 0 0.497551 0.724452 0.965534 3 6 0 -0.858956 0.952923 0.343038 4 6 0 -1.432907 -0.289446 -0.231759 5 6 0 -0.509048 -1.491985 -0.055088 6 6 0 -0.084980 -1.571183 1.396602 7 1 0 0.828878 -0.323803 2.900609 8 1 0 0.925356 1.637838 1.415730 9 1 0 -0.906142 -2.438148 -0.474184 10 1 0 -0.206080 -2.503241 1.927511 11 6 0 -2.613362 -0.387941 -0.843785 12 6 0 -1.445386 2.152246 0.315901 13 1 0 -1.002391 3.043874 0.734149 14 1 0 -2.406717 2.334522 -0.142875 15 1 0 -3.282674 0.450430 -0.985058 16 1 0 -2.995571 -1.309426 -1.260271 17 16 0 1.323868 0.430634 -1.039126 18 8 0 0.648176 -1.112646 -1.283150 19 8 0 2.334431 0.405660 0.008611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3972074 1.0197591 0.9665264 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 350.1944897075 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) = 0.852768937605E-01 A.U. after 24 cycles NFock= 23 Conv=0.48D-08 -V/T= 1.0025 ********************************************************************** 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 -- -1.15084 -1.08978 -1.01063 -0.99505 -0.97874 Alpha occ. eigenvalues -- -0.87787 -0.85736 -0.78355 -0.75881 -0.70594 Alpha occ. eigenvalues -- -0.63307 -0.61757 -0.60073 -0.58806 -0.55328 Alpha occ. eigenvalues -- -0.54255 -0.52183 -0.50530 -0.49806 -0.47764 Alpha occ. eigenvalues -- -0.46757 -0.45681 -0.44447 -0.43775 -0.39925 Alpha occ. eigenvalues -- -0.39260 -0.37510 -0.36652 -0.28936 Alpha virt. eigenvalues -- -0.03528 -0.01788 0.00463 0.03570 0.04027 Alpha virt. eigenvalues -- 0.05211 0.07632 0.11780 0.12964 0.13485 Alpha virt. eigenvalues -- 0.14422 0.15753 0.18445 0.19272 0.19660 Alpha virt. eigenvalues -- 0.20054 0.20331 0.20623 0.20806 0.21168 Alpha virt. eigenvalues -- 0.21443 0.21697 0.21861 0.21994 0.22410 Alpha virt. eigenvalues -- 0.22578 0.23182 0.26148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005606 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.985018 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047643 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.803142 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.298579 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849680 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835866 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859798 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.828811 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.313349 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.400414 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838192 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840102 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838400 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841347 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.870544 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.602497 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.728656 Mulliken charges: 1 1 C -0.005606 2 C -0.212355 3 C 0.014982 4 C -0.047643 5 C 0.196858 6 C -0.298579 7 H 0.150320 8 H 0.164134 9 H 0.140202 10 H 0.171189 11 C -0.313349 12 C -0.400414 13 H 0.161808 14 H 0.159898 15 H 0.161600 16 H 0.158653 17 S 1.129456 18 O -0.602497 19 O -0.728656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.144714 2 C -0.048222 3 C 0.014982 4 C -0.047643 5 C 0.337060 6 C -0.127390 11 C 0.006904 12 C -0.078707 17 S 1.129456 18 O -0.602497 19 O -0.728656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6436 Y= 0.7469 Z= -0.7631 Tot= 3.7969 N-N= 3.501944897075D+02 E-N=-6.292613152858D+02 KE=-3.420495486144D+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 -0.012577727 -0.023074516 -0.016096670 2 6 0.075866937 -0.014768496 0.003270941 3 6 -0.003896773 0.006043287 0.006532334 4 6 -0.009822679 0.004799011 -0.001264166 5 6 -0.014476825 -0.015943149 -0.019727848 6 6 -0.009644488 -0.008272359 -0.036109944 7 1 -0.002144341 -0.000651122 -0.000175942 8 1 -0.008847621 0.004124812 -0.010174387 9 1 -0.009612178 -0.005285176 0.000125642 10 1 -0.000561978 -0.000213870 -0.002013709 11 6 0.000499898 0.000035995 -0.001515137 12 6 0.002208490 -0.004441394 -0.002523814 13 1 0.000685898 0.000832615 0.000790899 14 1 -0.000451598 -0.000227758 0.000320273 15 1 0.000345024 0.000245098 0.000594063 16 1 0.000207853 0.000253211 -0.000074276 17 16 0.032803439 0.061547803 0.049095821 18 8 0.036930459 -0.000409271 0.060273011 19 8 -0.077511788 -0.004594722 -0.031327089 ------------------------------------------------------------------- Cartesian Forces: Max 0.077511788 RMS 0.022600701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113989012 RMS 0.018650801 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 --- 0.00756 0.01057 0.01210 0.01283 0.01668 Eigenvalues --- 0.01890 0.02002 0.02945 0.02946 0.02971 Eigenvalues --- 0.02971 0.04010 0.04593 0.05897 0.07387 Eigenvalues --- 0.07897 0.07997 0.08371 0.09569 0.12755 Eigenvalues --- 0.13483 0.15401 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16559 0.19758 Eigenvalues --- 0.20671 0.24998 0.25000 0.28079 0.28662 Eigenvalues --- 0.29633 0.31404 0.32059 0.32770 0.33187 Eigenvalues --- 0.34211 0.35629 0.35750 0.35867 0.35913 Eigenvalues --- 0.36007 0.36058 0.52269 0.58272 0.58728 Eigenvalues --- 0.93357 RFO step: Lambda=-1.28735463D-01 EMin= 7.55843596D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.05477575 RMS(Int)= 0.00618638 Iteration 2 RMS(Cart)= 0.00814205 RMS(Int)= 0.00068021 Iteration 3 RMS(Cart)= 0.00015672 RMS(Int)= 0.00066826 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00066826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82106 -0.02270 0.00000 -0.03039 -0.03033 2.79073 R2 2.53727 0.00531 0.00000 0.00625 0.00664 2.54391 R3 2.04666 0.00033 0.00000 0.00039 0.00039 2.04705 R4 2.85331 -0.00812 0.00000 -0.00838 -0.00863 2.84468 R5 2.08724 -0.00632 0.00000 -0.00780 -0.00780 2.07944 R6 4.13491 -0.00381 0.00000 -0.01680 -0.01681 4.11810 R7 2.80501 0.00112 0.00000 0.00245 0.00175 2.80676 R8 2.52334 0.00412 0.00000 0.00329 0.00329 2.52663 R9 2.88505 -0.00470 0.00000 -0.00747 -0.00776 2.87729 R10 2.51962 0.00137 0.00000 0.00109 0.00109 2.52071 R11 2.86187 -0.03711 0.00000 -0.04317 -0.04289 2.81897 R12 2.09457 -0.00691 0.00000 -0.00860 -0.00860 2.08597 R13 3.26830 -0.07006 0.00000 -0.13350 -0.13336 3.13494 R14 2.03991 -0.00071 0.00000 -0.00082 -0.00082 2.03909 R15 2.04475 0.00005 0.00000 0.00006 0.00006 2.04481 R16 2.04290 0.00029 0.00000 0.00034 0.00034 2.04324 R17 2.04071 -0.00031 0.00000 -0.00036 -0.00036 2.04035 R18 2.04218 -0.00045 0.00000 -0.00053 -0.00053 2.04165 R19 3.21688 -0.03008 0.00000 -0.03755 -0.03720 3.17968 R20 2.75123 0.02578 0.00000 0.01379 0.01379 2.76502 A1 2.02637 0.00558 0.00000 0.00627 0.00581 2.03218 A2 2.07125 -0.00394 0.00000 -0.00539 -0.00516 2.06609 A3 2.18554 -0.00163 0.00000 -0.00085 -0.00063 2.18491 A4 1.92270 0.00343 0.00000 0.01035 0.01081 1.93351 A5 1.98934 0.00542 0.00000 0.01102 0.01042 1.99976 A6 2.06851 -0.02637 0.00000 -0.05584 -0.05671 2.01179 A7 1.97239 0.00242 0.00000 0.01435 0.01373 1.98612 A8 1.55268 0.01451 0.00000 0.02563 0.02610 1.57878 A9 1.91580 0.00257 0.00000 -0.00091 -0.00127 1.91452 A10 1.96101 -0.00647 0.00000 -0.00543 -0.00553 1.95548 A11 2.13986 0.00509 0.00000 0.00549 0.00554 2.14540 A12 2.18226 0.00136 0.00000 -0.00009 -0.00005 2.18221 A13 1.96110 0.00448 0.00000 0.00722 0.00707 1.96817 A14 2.19188 -0.00148 0.00000 -0.00246 -0.00239 2.18949 A15 2.13020 -0.00300 0.00000 -0.00477 -0.00470 2.12551 A16 1.89818 0.00444 0.00000 0.01024 0.01050 1.90868 A17 1.99526 -0.00081 0.00000 0.00423 0.00368 1.99894 A18 1.72133 0.00145 0.00000 0.00779 0.00818 1.72951 A19 2.00217 0.00428 0.00000 0.00987 0.00985 2.01202 A20 2.09989 -0.00905 0.00000 -0.02498 -0.02571 2.07418 A21 1.72993 -0.00170 0.00000 -0.00971 -0.00952 1.72041 A22 2.00672 -0.00097 0.00000 0.00435 0.00410 2.01082 A23 2.19877 0.00230 0.00000 0.00137 0.00148 2.20025 A24 2.07737 -0.00124 0.00000 -0.00549 -0.00539 2.07199 A25 2.15357 -0.00013 0.00000 -0.00025 -0.00026 2.15331 A26 2.15655 0.00011 0.00000 0.00023 0.00023 2.15677 A27 1.97300 0.00003 0.00000 0.00006 0.00005 1.97305 A28 2.15742 -0.00039 0.00000 -0.00075 -0.00076 2.15667 A29 2.15411 0.00059 0.00000 0.00117 0.00116 2.15528 A30 1.97151 -0.00019 0.00000 -0.00036 -0.00036 1.97115 A31 1.67415 -0.00980 0.00000 -0.00805 -0.00841 1.66574 A32 1.16485 0.11399 0.00000 0.24107 0.24021 1.40506 A33 1.94242 0.01939 0.00000 0.03967 0.03462 1.97704 A34 1.94190 0.02540 0.00000 0.03646 0.03622 1.97812 D1 0.88537 -0.00035 0.00000 -0.00674 -0.00703 0.87835 D2 3.12373 0.01033 0.00000 0.03074 0.03053 -3.12892 D3 -0.86391 -0.00793 0.00000 -0.01840 -0.01824 -0.88215 D4 -2.25008 -0.00168 0.00000 -0.01185 -0.01205 -2.26212 D5 -0.01172 0.00900 0.00000 0.02563 0.02552 0.01380 D6 2.28383 -0.00926 0.00000 -0.02351 -0.02326 2.26057 D7 0.03619 -0.00258 0.00000 -0.00870 -0.00865 0.02754 D8 -3.13310 0.00115 0.00000 0.00145 0.00153 -3.13157 D9 -3.11200 -0.00116 0.00000 -0.00323 -0.00327 -3.11527 D10 0.00190 0.00257 0.00000 0.00692 0.00691 0.00881 D11 -0.87268 0.00842 0.00000 0.01998 0.01987 -0.85281 D12 2.27980 0.01014 0.00000 0.02374 0.02380 2.30360 D13 -3.12030 -0.00378 0.00000 -0.01531 -0.01558 -3.13588 D14 0.03218 -0.00207 0.00000 -0.01155 -0.01165 0.02053 D15 1.22404 -0.01345 0.00000 -0.02786 -0.02852 1.19552 D16 -1.90666 -0.01174 0.00000 -0.02411 -0.02460 -1.93126 D17 0.67440 0.02509 0.00000 0.05727 0.05717 0.73157 D18 -1.25694 0.00568 0.00000 0.02300 0.02084 -1.23610 D19 -1.28889 0.01810 0.00000 0.04188 0.04237 -1.24653 D20 3.06295 -0.00130 0.00000 0.00761 0.00604 3.06899 D21 3.00223 0.00954 0.00000 0.01675 0.01756 3.01979 D22 1.07089 -0.00986 0.00000 -0.01752 -0.01876 1.05212 D23 -0.00236 -0.00096 0.00000 -0.00487 -0.00495 -0.00731 D24 -3.14064 0.00096 0.00000 -0.00193 -0.00184 3.14070 D25 3.12803 -0.00270 0.00000 -0.00869 -0.00893 3.11910 D26 -0.01025 -0.00078 0.00000 -0.00576 -0.00582 -0.01608 D27 -0.00246 -0.00210 0.00000 -0.00610 -0.00620 -0.00866 D28 3.12005 -0.00107 0.00000 -0.00242 -0.00252 3.11753 D29 -3.13175 -0.00011 0.00000 -0.00183 -0.00173 -3.13348 D30 -0.00924 0.00091 0.00000 0.00185 0.00195 -0.00729 D31 0.87985 -0.00255 0.00000 -0.01246 -0.01247 0.86737 D32 -3.14058 0.00648 0.00000 0.01338 0.01360 -3.12698 D33 -1.32285 0.00508 0.00000 0.00748 0.00798 -1.31487 D34 -2.26492 -0.00439 0.00000 -0.01527 -0.01545 -2.28037 D35 -0.00216 0.00464 0.00000 0.01057 0.01062 0.00846 D36 1.81557 0.00324 0.00000 0.00466 0.00500 1.82057 D37 0.00174 -0.00166 0.00000 -0.00381 -0.00389 -0.00215 D38 3.13006 -0.00090 0.00000 -0.00110 -0.00118 3.12888 D39 -3.13624 0.00042 0.00000 -0.00062 -0.00054 -3.13678 D40 -0.00792 0.00118 0.00000 0.00209 0.00217 -0.00575 D41 -0.92804 0.00766 0.00000 0.02238 0.02238 -0.90565 D42 2.23919 0.00415 0.00000 0.01288 0.01290 2.25208 D43 3.09621 0.00139 0.00000 -0.00047 -0.00050 3.09570 D44 -0.01975 -0.00212 0.00000 -0.00997 -0.00999 -0.02974 D45 1.03476 0.00747 0.00000 0.02527 0.02532 1.06007 D46 -2.08121 0.00396 0.00000 0.01576 0.01583 -2.06537 D47 0.98202 0.01354 0.00000 0.02949 0.03051 1.01252 D48 -1.07292 0.01124 0.00000 0.02285 0.02377 -1.04915 D49 3.01534 0.01264 0.00000 0.03346 0.03401 3.04935 D50 0.18475 -0.02142 0.00000 -0.04293 -0.04437 0.14038 D51 1.35962 0.09637 0.00000 0.21103 0.21167 1.57128 Item Value Threshold Converged? Maximum Force 0.113989 0.000450 NO RMS Force 0.018651 0.000300 NO Maximum Displacement 0.433250 0.001800 NO RMS Displacement 0.060077 0.001200 NO Predicted change in Energy=-6.224031D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333334 0.972332 1.703203 2 6 0 -0.421706 -0.410609 1.192744 3 6 0 0.878029 -0.830436 0.559909 4 6 0 1.384331 0.184309 -0.399252 5 6 0 0.466029 1.393027 -0.517674 6 6 0 0.135699 1.898615 0.846342 7 1 0 -0.644016 1.165642 2.722784 8 1 0 -0.820480 -1.139996 1.913744 9 1 0 0.807684 2.159661 -1.234632 10 1 0 0.272365 2.947931 1.057489 11 6 0 2.510769 0.085771 -1.106866 12 6 0 1.476646 -1.994379 0.832969 13 1 0 1.083307 -2.718880 1.530211 14 1 0 2.398042 -2.314299 0.368280 15 1 0 3.179588 -0.762680 -1.046173 16 1 0 2.845311 0.839299 -1.806397 17 16 0 -1.444369 -0.633018 -0.718704 18 8 0 -0.740119 0.717145 -1.434446 19 8 0 -2.589598 -0.305712 0.131138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476788 0.000000 3 C 2.454485 1.505340 0.000000 4 C 2.826954 2.479949 1.485274 0.000000 5 C 2.397552 2.639451 2.504939 1.522598 0.000000 6 C 1.346180 2.400668 2.842678 2.459560 1.491736 7 H 1.083253 2.207943 3.313455 3.850235 3.432851 8 H 2.177974 1.100394 2.193999 3.459035 3.739399 9 H 3.367869 3.742972 3.487980 2.220900 1.103850 10 H 2.164904 3.432174 3.858818 3.316047 2.221794 11 C 4.095290 3.759522 2.506673 1.333900 2.497404 12 C 3.582557 2.498301 1.337037 2.504710 3.784191 13 H 3.957505 2.776160 2.133037 3.498849 4.634937 14 H 4.477095 3.500679 2.132840 2.803525 4.273389 15 H 4.786435 4.255117 2.807358 2.130315 3.505679 16 H 4.736959 4.607659 3.501088 2.131557 2.761957 17 S 3.110816 2.179206 2.658450 2.961692 2.791933 18 O 3.174182 2.876689 2.998476 2.422567 1.658939 19 O 3.032411 2.416148 3.533217 4.039004 3.555774 6 7 8 9 10 6 C 0.000000 7 H 2.160147 0.000000 8 H 3.359581 2.449828 0.000000 9 H 2.202309 4.330894 4.842615 0.000000 10 H 1.079039 2.605669 4.317248 2.482289 0.000000 11 C 3.569648 5.077894 4.660880 2.686604 4.229284 12 C 4.117490 4.249041 2.678588 4.688127 5.091869 13 H 4.763077 4.415358 2.502873 5.614311 5.744026 14 H 4.805766 5.187272 3.758500 5.011475 5.717042 15 H 4.464232 5.704683 4.990392 3.768490 5.161974 16 H 3.937154 5.726725 5.585256 2.494433 4.389558 17 S 3.369740 3.964792 2.752462 3.624496 4.350314 18 O 2.713839 4.182456 3.829596 2.125199 3.494463 19 O 3.577404 3.559045 2.646412 4.414172 4.431157 11 12 13 14 15 11 C 0.000000 12 C 3.026449 0.000000 13 H 4.105836 1.079705 0.000000 14 H 2.819415 1.080395 1.800638 0.000000 15 H 1.082068 2.819267 3.854720 2.240316 0.000000 16 H 1.081234 4.107217 5.186353 3.856742 1.804445 17 S 4.038619 3.576776 3.974618 4.332708 4.637351 18 O 3.327793 4.172239 4.890842 4.720966 4.207700 19 O 5.263046 4.458532 4.612052 5.382120 5.905793 16 17 18 19 16 H 0.000000 17 S 4.663920 0.000000 18 O 3.606741 1.682615 0.000000 19 O 5.882460 1.463185 2.630183 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 0.399924 -0.331903 1.903778 2 6 0 0.406945 0.804677 0.960888 3 6 0 -0.935222 0.955494 0.296143 4 6 0 -1.437275 -0.333446 -0.244795 5 6 0 -0.473494 -1.487849 -0.006506 6 6 0 -0.064430 -1.502452 1.427973 7 1 0 0.761378 -0.167065 2.911556 8 1 0 0.803933 1.742573 1.377566 9 1 0 -0.811689 -2.457992 -0.410154 10 1 0 -0.146674 -2.425237 1.981172 11 6 0 -2.595754 -0.505760 -0.883172 12 6 0 -1.571447 2.127606 0.201066 13 1 0 -1.180675 3.052855 0.597268 14 1 0 -2.524563 2.250208 -0.292687 15 1 0 -3.297398 0.296464 -1.070263 16 1 0 -2.926680 -1.457567 -1.275116 17 16 0 1.337540 0.406531 -0.968985 18 8 0 0.662635 -1.123043 -1.158984 19 8 0 2.530644 0.410925 -0.121994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4359704 0.9946985 0.9343245 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2175877172 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999631 0.022542 0.008146 -0.012792 Ang= 3.11 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) = 0.286749521190E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0008 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 -0.010344359 -0.011750510 -0.010981277 2 6 0.032527571 -0.018789264 -0.019396442 3 6 -0.004062741 0.002667479 0.005082373 4 6 -0.002326651 0.001223773 -0.001073721 5 6 -0.016409444 -0.019202106 -0.028567950 6 6 -0.011555838 -0.005357220 -0.018727917 7 1 -0.001740088 0.000720757 0.000332363 8 1 -0.006616068 0.003072529 -0.007776286 9 1 -0.005513362 -0.001660192 -0.001050291 10 1 -0.001063313 0.000517866 -0.000319704 11 6 0.000568831 -0.000412505 -0.000878926 12 6 0.000423575 -0.001228195 -0.002701864 13 1 0.000423666 0.000731570 0.000630742 14 1 -0.000216885 0.000044335 0.000448192 15 1 0.000273655 0.000223528 0.000355052 16 1 0.000167806 0.000167748 0.000061419 17 16 0.018574186 0.049971846 0.063000899 18 8 0.031675384 0.005792032 0.048811478 19 8 -0.024785924 -0.006733471 -0.027248141 ------------------------------------------------------------------- Cartesian Forces: Max 0.063000899 RMS 0.016741315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060831074 RMS 0.011195048 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= -5.66D-02 DEPred=-6.22D-02 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 5.0454D-01 1.1713D+00 Trust test= 9.09D-01 RLast= 3.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00759 0.01062 0.01210 0.01286 0.01687 Eigenvalues --- 0.01900 0.02000 0.02945 0.02945 0.02971 Eigenvalues --- 0.02971 0.04156 0.04526 0.06204 0.07260 Eigenvalues --- 0.07752 0.07933 0.08209 0.09311 0.11456 Eigenvalues --- 0.14595 0.15921 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.18585 0.20038 Eigenvalues --- 0.24991 0.24994 0.26668 0.28050 0.29375 Eigenvalues --- 0.30560 0.31809 0.32552 0.33164 0.33307 Eigenvalues --- 0.34910 0.35659 0.35750 0.35867 0.35913 Eigenvalues --- 0.36007 0.36088 0.52233 0.58317 0.58726 Eigenvalues --- 0.94635 RFO step: Lambda=-6.66748571D-02 EMin= 7.58931786D-03 Quartic linear search produced a step of 1.64983. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.08906006 RMS(Int)= 0.04562166 Iteration 2 RMS(Cart)= 0.04025508 RMS(Int)= 0.01268902 Iteration 3 RMS(Cart)= 0.01229414 RMS(Int)= 0.00641345 Iteration 4 RMS(Cart)= 0.00004022 RMS(Int)= 0.00641329 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00641329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79073 -0.01184 -0.05004 -0.00561 -0.05838 2.73235 R2 2.54391 0.00234 0.01095 0.00220 0.01152 2.55543 R3 2.04705 0.00094 0.00064 0.00399 0.00463 2.05169 R4 2.84468 -0.00522 -0.01423 -0.01022 -0.02590 2.81878 R5 2.07944 -0.00473 -0.01287 -0.00972 -0.02259 2.05686 R6 4.11810 -0.03240 -0.02773 -0.38654 -0.41050 3.70761 R7 2.80676 0.00234 0.00288 0.00614 0.00139 2.80815 R8 2.52663 0.00034 0.00543 -0.00520 0.00023 2.52687 R9 2.87729 0.00010 -0.01281 0.01250 -0.00464 2.87265 R10 2.52071 0.00110 0.00180 0.00152 0.00331 2.52402 R11 2.81897 -0.01698 -0.07077 0.00321 -0.06625 2.75272 R12 2.08597 -0.00218 -0.01419 0.00557 -0.00861 2.07736 R13 3.13494 -0.06083 -0.22002 -0.27475 -0.49314 2.64181 R14 2.03909 0.00031 -0.00135 0.00319 0.00183 2.04092 R15 2.04481 0.00001 0.00010 -0.00006 0.00005 2.04486 R16 2.04324 0.00013 0.00056 -0.00003 0.00053 2.04377 R17 2.04035 -0.00024 -0.00060 -0.00047 -0.00107 2.03928 R18 2.04165 -0.00039 -0.00087 -0.00091 -0.00178 2.03987 R19 3.17968 -0.02053 -0.06137 -0.03522 -0.08763 3.09205 R20 2.76502 0.00207 0.02275 -0.02134 0.00140 2.76642 A1 2.03218 0.00288 0.00959 0.00365 0.00604 2.03823 A2 2.06609 -0.00116 -0.00852 0.00584 0.00086 2.06695 A3 2.18491 -0.00172 -0.00104 -0.00949 -0.00700 2.17792 A4 1.93351 0.00395 0.01783 0.02747 0.05201 1.98552 A5 1.99976 0.00353 0.01719 0.01041 0.01643 2.01619 A6 2.01179 -0.02076 -0.09357 -0.08473 -0.18674 1.82505 A7 1.98612 0.00138 0.02265 0.02323 0.03918 2.02529 A8 1.57878 0.01014 0.04306 0.04187 0.08925 1.66803 A9 1.91452 0.00230 -0.00210 -0.01432 -0.02067 1.89386 A10 1.95548 -0.00218 -0.00913 0.00889 -0.00254 1.95294 A11 2.14540 0.00244 0.00913 -0.00118 0.00913 2.15452 A12 2.18221 -0.00028 -0.00008 -0.00778 -0.00687 2.17534 A13 1.96817 0.00076 0.01167 -0.00386 0.00244 1.97062 A14 2.18949 -0.00042 -0.00394 -0.00070 -0.00206 2.18743 A15 2.12551 -0.00036 -0.00775 0.00451 -0.00060 2.12490 A16 1.90868 0.00387 0.01733 0.02604 0.04882 1.95751 A17 1.99894 -0.00030 0.00608 0.01437 0.01460 2.01354 A18 1.72951 0.00433 0.01350 0.02849 0.04389 1.77340 A19 2.01202 0.00311 0.01625 0.01518 0.02584 2.03787 A20 2.07418 -0.01307 -0.04242 -0.10357 -0.15351 1.92067 A21 1.72041 0.00106 -0.01570 0.01418 0.00182 1.72223 A22 2.01082 -0.00010 0.00677 0.00418 0.00748 2.01830 A23 2.20025 0.00013 0.00244 -0.00929 -0.00526 2.19499 A24 2.07199 0.00001 -0.00889 0.00521 -0.00210 2.06989 A25 2.15331 0.00001 -0.00042 0.00069 0.00026 2.15357 A26 2.15677 0.00003 0.00037 -0.00022 0.00014 2.15691 A27 1.97305 -0.00003 0.00009 -0.00043 -0.00035 1.97270 A28 2.15667 -0.00044 -0.00125 -0.00245 -0.00375 2.15292 A29 2.15528 0.00044 0.00192 0.00160 0.00347 2.15875 A30 1.97115 0.00002 -0.00060 0.00100 0.00036 1.97151 A31 1.66574 -0.00035 -0.01388 0.05136 0.03470 1.70043 A32 1.40506 0.05225 0.39631 0.00870 0.39872 1.80379 A33 1.97704 0.00954 0.05712 0.01617 0.02779 2.00484 A34 1.97812 0.01382 0.05976 0.01247 0.07395 2.05208 D1 0.87835 -0.00179 -0.01160 -0.02359 -0.03645 0.84190 D2 -3.12892 0.00694 0.05038 0.04384 0.09403 -3.03489 D3 -0.88215 -0.00628 -0.03010 -0.04881 -0.07267 -0.95483 D4 -2.26212 -0.00226 -0.01987 -0.02900 -0.05150 -2.31362 D5 0.01380 0.00647 0.04210 0.03843 0.07897 0.09277 D6 2.26057 -0.00675 -0.03838 -0.05422 -0.08773 2.17284 D7 0.02754 -0.00161 -0.01428 -0.01124 -0.02539 0.00215 D8 -3.13157 0.00098 0.00252 -0.00421 -0.00397 -3.13554 D9 -3.11527 -0.00111 -0.00540 -0.00540 -0.00926 -3.12453 D10 0.00881 0.00149 0.01140 0.00163 0.01216 0.02097 D11 -0.85281 0.00599 0.03279 0.03176 0.06217 -0.79064 D12 2.30360 0.00762 0.03926 0.03695 0.07594 2.37954 D13 -3.13588 -0.00378 -0.02570 -0.02835 -0.05717 3.09014 D14 0.02053 -0.00215 -0.01922 -0.02317 -0.04340 -0.02286 D15 1.19552 -0.01143 -0.04705 -0.03681 -0.09062 1.10490 D16 -1.93126 -0.00981 -0.04058 -0.03163 -0.07685 -2.00810 D17 0.73157 0.01621 0.09432 0.07344 0.16632 0.89789 D18 -1.23610 0.00475 0.03439 0.06401 0.07752 -1.15858 D19 -1.24653 0.01092 0.06990 0.03882 0.11396 -1.13257 D20 3.06899 -0.00054 0.00997 0.02940 0.02515 3.09414 D21 3.01979 0.00497 0.02897 -0.00039 0.03895 3.05875 D22 1.05212 -0.00649 -0.03096 -0.00982 -0.04986 1.00227 D23 -0.00731 -0.00093 -0.00817 -0.00633 -0.01511 -0.02242 D24 3.14070 0.00091 -0.00304 0.00315 0.00150 -3.14099 D25 3.11910 -0.00258 -0.01474 -0.01157 -0.02891 3.09019 D26 -0.01608 -0.00073 -0.00961 -0.00209 -0.01231 -0.02838 D27 -0.00866 -0.00178 -0.01023 -0.01068 -0.02209 -0.03076 D28 3.11753 -0.00073 -0.00416 0.00240 -0.00295 3.11458 D29 -3.13348 0.00008 -0.00285 -0.00496 -0.00663 -3.14011 D30 -0.00729 0.00113 0.00321 0.00812 0.01252 0.00523 D31 0.86737 -0.00327 -0.02058 -0.02883 -0.04895 0.81843 D32 -3.12698 0.00436 0.02243 0.02860 0.05299 -3.07399 D33 -1.31487 0.00768 0.01316 0.06318 0.08283 -1.23204 D34 -2.28037 -0.00503 -0.02549 -0.03794 -0.06488 -2.34526 D35 0.00846 0.00259 0.01752 0.01950 0.03706 0.04551 D36 1.82057 0.00592 0.00825 0.05407 0.06689 1.88746 D37 -0.00215 -0.00142 -0.00642 -0.00842 -0.01590 -0.01805 D38 3.12888 -0.00082 -0.00195 -0.00265 -0.00566 3.12322 D39 -3.13678 0.00057 -0.00089 0.00190 0.00208 -3.13470 D40 -0.00575 0.00117 0.00359 0.00766 0.01231 0.00657 D41 -0.90565 0.00578 0.03693 0.03894 0.07436 -0.83129 D42 2.25208 0.00339 0.02128 0.03261 0.05461 2.30669 D43 3.09570 -0.00009 -0.00083 -0.01861 -0.02336 3.07235 D44 -0.02974 -0.00248 -0.01648 -0.02493 -0.04311 -0.07285 D45 1.06007 0.00628 0.04177 0.03197 0.06908 1.12915 D46 -2.06537 0.00389 0.02612 0.02564 0.04932 -2.01605 D47 1.01252 0.00621 0.05033 0.00246 0.05512 1.06764 D48 -1.04915 0.00456 0.03922 -0.00068 0.03986 -1.00929 D49 3.04935 0.00725 0.05611 0.02817 0.08266 3.13201 D50 0.14038 -0.01064 -0.07320 -0.01464 -0.10134 0.03905 D51 1.57128 0.04647 0.34921 0.01703 0.36119 1.93248 Item Value Threshold Converged? Maximum Force 0.060831 0.000450 NO RMS Force 0.011195 0.000300 NO Maximum Displacement 0.511578 0.001800 NO RMS Displacement 0.113846 0.001200 NO Predicted change in Energy=-6.028346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370777 0.927400 1.660122 2 6 0 -0.358436 -0.446890 1.210914 3 6 0 0.923807 -0.857956 0.569154 4 6 0 1.411947 0.160916 -0.396162 5 6 0 0.478167 1.354050 -0.519915 6 6 0 0.058107 1.860056 0.779860 7 1 0 -0.730886 1.140475 2.661959 8 1 0 -0.803232 -1.167678 1.894527 9 1 0 0.766460 2.101655 -1.272520 10 1 0 0.114584 2.922802 0.963705 11 6 0 2.530995 0.066305 -1.119176 12 6 0 1.531493 -2.023049 0.816690 13 1 0 1.157533 -2.749188 1.521970 14 1 0 2.446680 -2.334847 0.336658 15 1 0 3.211034 -0.773099 -1.056933 16 1 0 2.851453 0.818827 -1.826772 17 16 0 -1.405922 -0.433253 -0.447988 18 8 0 -0.611679 0.790046 -1.189610 19 8 0 -2.757153 -0.102849 0.008186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445896 0.000000 3 C 2.460418 1.491636 0.000000 4 C 2.827350 2.467059 1.486007 0.000000 5 C 2.378087 2.634209 2.505521 1.520141 0.000000 6 C 1.352276 2.383551 2.860318 2.470422 1.456676 7 H 1.085705 2.182654 3.333402 3.860489 3.410534 8 H 2.152049 1.088442 2.198910 3.452454 3.718955 9 H 3.357466 3.732013 3.489387 2.225113 1.099291 10 H 2.168456 3.411699 3.886469 3.340719 2.189589 11 C 4.109291 3.747199 2.507543 1.335653 2.496298 12 C 3.610424 2.492292 1.337160 2.501001 3.781640 13 H 3.983982 2.774074 2.130550 3.494662 4.633291 14 H 4.509089 3.492475 2.134105 2.799380 4.268105 15 H 4.806606 4.241540 2.807627 2.132069 3.504528 16 H 4.748998 4.597060 3.502553 2.133464 2.761670 17 S 2.714227 1.961981 2.577322 2.880297 2.597964 18 O 2.863193 2.712316 2.857775 2.262836 1.397984 19 O 3.079788 2.705321 3.799255 4.196959 3.587303 6 7 8 9 10 6 C 0.000000 7 H 2.163932 0.000000 8 H 3.339396 2.433466 0.000000 9 H 2.184582 4.318106 4.814838 0.000000 10 H 1.080008 2.602994 4.294281 2.469803 0.000000 11 C 3.597090 5.107905 4.660708 2.698101 4.282174 12 C 4.153399 4.304795 2.710043 4.686497 5.146910 13 H 4.796310 4.471597 2.546482 5.611844 5.794037 14 H 4.847569 5.251839 3.788294 5.009506 5.785735 15 H 4.499807 5.747230 4.998114 3.779766 5.227874 16 H 3.959983 5.751983 5.581307 2.509988 4.438910 17 S 2.985005 3.550220 2.527844 3.438729 3.945620 18 O 2.339305 3.869315 3.658043 1.904327 3.116548 19 O 3.517693 3.562882 2.917182 4.349241 4.279539 11 12 13 14 15 11 C 0.000000 12 C 3.018606 0.000000 13 H 4.097444 1.079140 0.000000 14 H 2.809287 1.079452 1.799595 0.000000 15 H 1.082094 2.809572 3.843505 2.228315 0.000000 16 H 1.081515 4.099566 5.178239 3.845768 1.804489 17 S 4.024844 3.571452 3.976882 4.367410 4.669325 18 O 3.225703 4.065947 4.796764 4.631200 4.132089 19 O 5.409627 4.767948 4.961795 5.671824 6.099424 16 17 18 19 16 H 0.000000 17 S 4.646933 0.000000 18 O 3.521375 1.636241 0.000000 19 O 5.972689 1.463928 2.614390 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 0.595605 -0.062990 1.760776 2 6 0 0.329124 0.978753 0.794145 3 6 0 -1.049019 0.932612 0.225314 4 6 0 -1.443840 -0.447380 -0.159333 5 6 0 -0.344895 -1.468037 0.088473 6 6 0 0.252125 -1.322784 1.409220 7 1 0 1.063374 0.211914 2.701188 8 1 0 0.706374 1.966347 1.053077 9 1 0 -0.569343 -2.491717 -0.243409 10 1 0 0.380252 -2.205281 2.018482 11 6 0 -2.617479 -0.794208 -0.694357 12 6 0 -1.812783 2.016931 0.055269 13 1 0 -1.504372 3.010694 0.341382 14 1 0 -2.801091 1.991174 -0.378090 15 1 0 -3.415318 -0.089271 -0.887859 16 1 0 -2.869225 -1.806718 -0.979178 17 16 0 1.230459 0.376756 -0.841265 18 8 0 0.584694 -1.125596 -0.897913 19 8 0 2.648930 0.424018 -0.482387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6013975 1.0211843 0.9140033 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 353.3797454338 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997553 0.051836 -0.028774 -0.037061 Ang= 8.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217099159584E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001562797 0.025708295 0.007501919 2 6 -0.009604100 -0.022192979 -0.024480896 3 6 0.010378501 -0.002427806 0.000550962 4 6 0.022074255 -0.003826440 0.003523510 5 6 0.028487690 0.005617838 -0.016746303 6 6 -0.003260041 0.010278611 0.033090666 7 1 -0.001442683 0.002328041 0.000089630 8 1 -0.001012939 -0.004976999 0.005046991 9 1 0.011496287 0.010745640 -0.001663252 10 1 -0.002137849 0.001390277 0.002331884 11 6 -0.000664868 -0.000732975 0.001759744 12 6 -0.001175414 0.000705327 0.000037256 13 1 0.000031777 -0.000253887 0.000584869 14 1 0.000371929 0.000103111 -0.000148056 15 1 -0.000313426 -0.000027729 -0.000564358 16 1 -0.000027502 0.000106017 0.000550516 17 16 -0.023731729 -0.014580166 0.023198399 18 8 -0.037544950 -0.006855871 -0.029734245 19 8 0.006512263 -0.001108305 -0.004929233 ------------------------------------------------------------------- Cartesian Forces: Max 0.037544950 RMS 0.012508097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051806241 RMS 0.008070990 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= -5.04D-02 DEPred=-6.03D-02 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 9.90D-01 DXNew= 8.4853D-01 2.9696D+00 Trust test= 8.36D-01 RLast= 9.90D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00791 0.01092 0.01209 0.01283 0.01718 Eigenvalues --- 0.01906 0.01975 0.02945 0.02945 0.02971 Eigenvalues --- 0.02971 0.04299 0.04504 0.05749 0.06999 Eigenvalues --- 0.07659 0.07893 0.08703 0.10394 0.12663 Eigenvalues --- 0.14158 0.15972 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17396 0.20226 0.20961 Eigenvalues --- 0.24530 0.24990 0.25034 0.28255 0.29096 Eigenvalues --- 0.30117 0.31743 0.32218 0.32927 0.33229 Eigenvalues --- 0.35628 0.35749 0.35867 0.35913 0.36006 Eigenvalues --- 0.36051 0.37929 0.51969 0.58308 0.58732 Eigenvalues --- 0.94554 RFO step: Lambda=-2.02864744D-02 EMin= 7.91161814D-03 Quartic linear search produced a step of -0.14864. Iteration 1 RMS(Cart)= 0.05085105 RMS(Int)= 0.00176690 Iteration 2 RMS(Cart)= 0.00155872 RMS(Int)= 0.00077099 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00077098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73235 0.02920 0.00868 0.05547 0.06424 2.79659 R2 2.55543 -0.00448 -0.00171 -0.00005 -0.00133 2.55410 R3 2.05169 0.00102 -0.00069 0.00342 0.00273 2.05441 R4 2.81878 0.01279 0.00385 0.02649 0.03100 2.84979 R5 2.05686 0.00688 0.00336 0.01066 0.01401 2.07087 R6 3.70761 0.00066 0.06101 -0.14536 -0.08535 3.62226 R7 2.80815 0.00590 -0.00021 0.00871 0.00959 2.81773 R8 2.52687 -0.00075 -0.00003 -0.00120 -0.00124 2.52563 R9 2.87265 0.01683 0.00069 0.03736 0.03822 2.91087 R10 2.52402 -0.00174 -0.00049 -0.00160 -0.00210 2.52192 R11 2.75272 0.03303 0.00985 0.07340 0.08354 2.83626 R12 2.07736 0.01146 0.00128 0.02543 0.02672 2.10407 R13 2.64181 0.05181 0.07330 0.10623 0.17963 2.82144 R14 2.04092 0.00165 -0.00027 0.00411 0.00384 2.04476 R15 2.04486 -0.00021 -0.00001 -0.00045 -0.00045 2.04441 R16 2.04377 -0.00029 -0.00008 -0.00052 -0.00060 2.04316 R17 2.03928 0.00054 0.00016 0.00092 0.00108 2.04036 R18 2.03987 0.00035 0.00026 0.00033 0.00060 2.04047 R19 3.09205 0.02026 0.01303 0.02449 0.03614 3.12819 R20 2.76642 -0.00780 -0.00021 -0.00744 -0.00765 2.75877 A1 2.03823 0.00258 -0.00090 0.00321 0.00291 2.04114 A2 2.06695 0.00074 -0.00013 0.00902 0.00860 2.07555 A3 2.17792 -0.00331 0.00104 -0.01232 -0.01157 2.16635 A4 1.98552 -0.00615 -0.00773 -0.00728 -0.01613 1.96939 A5 2.01619 0.00053 -0.00244 -0.00300 -0.00416 2.01202 A6 1.82505 0.00247 0.02776 -0.04306 -0.01511 1.80994 A7 2.02529 0.00066 -0.00582 0.00345 -0.00162 2.02367 A8 1.66803 0.01101 -0.01327 0.09084 0.07772 1.74575 A9 1.89386 -0.00646 0.00307 -0.03366 -0.03033 1.86353 A10 1.95294 0.00423 0.00038 0.01593 0.01679 1.96973 A11 2.15452 -0.00286 -0.00136 -0.00791 -0.00959 2.14493 A12 2.17534 -0.00137 0.00102 -0.00756 -0.00686 2.16848 A13 1.97062 -0.00161 -0.00036 -0.00933 -0.00962 1.96099 A14 2.18743 -0.00028 0.00031 0.00109 0.00132 2.18875 A15 2.12490 0.00187 0.00009 0.00780 0.00775 2.13266 A16 1.95751 -0.00338 -0.00726 -0.01560 -0.02406 1.93344 A17 2.01354 -0.00071 -0.00217 -0.00708 -0.00966 2.00389 A18 1.77340 0.00516 -0.00652 0.04368 0.03555 1.80895 A19 2.03787 -0.00092 -0.00384 -0.00597 -0.00920 2.02867 A20 1.92067 -0.00586 0.02282 -0.07362 -0.04869 1.87199 A21 1.72223 0.00767 -0.00027 0.07022 0.06918 1.79141 A22 2.01830 -0.00213 -0.00111 -0.00539 -0.00578 2.01251 A23 2.19499 -0.00171 0.00078 -0.01054 -0.01024 2.18476 A24 2.06989 0.00383 0.00031 0.01600 0.01582 2.08571 A25 2.15357 0.00040 -0.00004 0.00189 0.00186 2.15543 A26 2.15691 -0.00040 -0.00002 -0.00181 -0.00183 2.15509 A27 1.97270 0.00001 0.00005 -0.00008 -0.00003 1.97267 A28 2.15292 0.00019 0.00056 -0.00019 0.00035 2.15327 A29 2.15875 -0.00027 -0.00052 -0.00032 -0.00084 2.15791 A30 1.97151 0.00008 -0.00005 0.00047 0.00040 1.97191 A31 1.70043 0.00414 -0.00516 0.01777 0.01093 1.71137 A32 1.80379 0.00256 -0.05926 0.13089 0.07232 1.87611 A33 2.00484 0.00031 -0.00413 0.01202 0.01187 2.01671 A34 2.05208 -0.00798 -0.01099 0.00227 -0.00921 2.04287 D1 0.84190 0.00299 0.00542 -0.00564 -0.00021 0.84169 D2 -3.03489 -0.00269 -0.01398 -0.01232 -0.02630 -3.06119 D3 -0.95483 -0.00871 0.01080 -0.08566 -0.07592 -1.03075 D4 -2.31362 0.00353 0.00766 -0.01198 -0.00406 -2.31768 D5 0.09277 -0.00214 -0.01174 -0.01867 -0.03014 0.06263 D6 2.17284 -0.00816 0.01304 -0.09201 -0.07977 2.09307 D7 0.00215 -0.00126 0.00377 0.00358 0.00719 0.00934 D8 -3.13554 -0.00123 0.00059 -0.01995 -0.01879 3.12886 D9 -3.12453 -0.00188 0.00138 0.01018 0.01106 -3.11346 D10 0.02097 -0.00185 -0.00181 -0.01335 -0.01491 0.00606 D11 -0.79064 -0.00305 -0.00924 0.01879 0.01000 -0.78063 D12 2.37954 -0.00333 -0.01129 0.00195 -0.00927 2.37026 D13 3.09014 0.00273 0.00850 0.02837 0.03744 3.12759 D14 -0.02286 0.00245 0.00645 0.01153 0.01817 -0.00470 D15 1.10490 0.00366 0.01347 0.01387 0.02734 1.13224 D16 -2.00810 0.00337 0.01142 -0.00297 0.00806 -2.00005 D17 0.89789 0.00336 -0.02472 0.08872 0.06395 0.96184 D18 -1.15858 0.00094 -0.01152 0.03425 0.02454 -1.13405 D19 -1.13257 0.00557 -0.01694 0.07593 0.05821 -1.07436 D20 3.09414 0.00315 -0.00374 0.02147 0.01879 3.11294 D21 3.05875 0.00195 -0.00579 0.04225 0.03552 3.09427 D22 1.00227 -0.00047 0.00741 -0.01221 -0.00389 0.99838 D23 -0.02242 0.00071 0.00225 -0.03507 -0.03329 -0.05571 D24 -3.14099 0.00162 -0.00022 -0.01353 -0.01443 3.12777 D25 3.09019 0.00097 0.00430 -0.01799 -0.01375 3.07643 D26 -0.02838 0.00189 0.00183 0.00355 0.00510 -0.02328 D27 -0.03076 -0.00008 0.00328 -0.00126 0.00212 -0.02864 D28 3.11458 0.00032 0.00044 0.01360 0.01413 3.12872 D29 -3.14011 -0.00049 0.00099 -0.02063 -0.01974 3.12333 D30 0.00523 -0.00009 -0.00186 -0.00577 -0.00773 -0.00250 D31 0.81843 0.00299 0.00728 0.03701 0.04399 0.86242 D32 -3.07399 -0.00308 -0.00788 0.00219 -0.00574 -3.07972 D33 -1.23204 0.00840 -0.01231 0.10515 0.09174 -1.14030 D34 -2.34526 0.00208 0.00964 0.01626 0.02574 -2.31952 D35 0.04551 -0.00399 -0.00551 -0.01856 -0.02399 0.02153 D36 1.88746 0.00749 -0.00994 0.08439 0.07349 1.96095 D37 -0.01805 -0.00002 0.00236 -0.00661 -0.00422 -0.02227 D38 3.12322 -0.00015 0.00084 -0.00425 -0.00338 3.11983 D39 -3.13470 0.00102 -0.00031 0.01694 0.01661 -3.11809 D40 0.00657 0.00089 -0.00183 0.01930 0.01745 0.02402 D41 -0.83129 -0.00260 -0.01105 -0.02063 -0.03146 -0.86275 D42 2.30669 -0.00264 -0.00812 0.00105 -0.00712 2.29957 D43 3.07235 0.00348 0.00347 0.01531 0.01939 3.09173 D44 -0.07285 0.00344 0.00641 0.03699 0.04372 -0.02913 D45 1.12915 -0.00167 -0.01027 -0.01967 -0.02906 1.10009 D46 -2.01605 -0.00172 -0.00733 0.00202 -0.00473 -2.02078 D47 1.06764 -0.00312 -0.00819 0.01438 0.00389 1.07154 D48 -1.00929 0.00059 -0.00592 0.04131 0.03466 -0.97464 D49 3.13201 0.00001 -0.01229 0.04141 0.03050 -3.12068 D50 0.03905 -0.00091 0.01506 -0.05982 -0.04415 -0.00510 D51 1.93248 0.00430 -0.05369 0.10241 0.04924 1.98172 Item Value Threshold Converged? Maximum Force 0.051806 0.000450 NO RMS Force 0.008071 0.000300 NO Maximum Displacement 0.196962 0.001800 NO RMS Displacement 0.050565 0.001200 NO Predicted change in Energy=-1.314321D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374175 0.938188 1.648600 2 6 0 -0.372162 -0.465821 1.180804 3 6 0 0.932142 -0.867027 0.538921 4 6 0 1.451773 0.160639 -0.408288 5 6 0 0.490067 1.353835 -0.563661 6 6 0 0.066090 1.874273 0.778740 7 1 0 -0.738961 1.158585 2.648724 8 1 0 -0.807204 -1.191698 1.877041 9 1 0 0.808885 2.116971 -1.309114 10 1 0 0.110862 2.937129 0.976586 11 6 0 2.589851 0.070068 -1.099361 12 6 0 1.539444 -2.029849 0.794415 13 1 0 1.158792 -2.757221 1.495707 14 1 0 2.467138 -2.334160 0.333246 15 1 0 3.269983 -0.767739 -1.022501 16 1 0 2.927775 0.826786 -1.793745 17 16 0 -1.507311 -0.431531 -0.363363 18 8 0 -0.715907 0.752795 -1.206740 19 8 0 -2.852905 -0.090501 0.088657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479891 0.000000 3 C 2.489308 1.508041 0.000000 4 C 2.858227 2.498881 1.491080 0.000000 5 C 2.411176 2.664159 2.518599 1.540368 0.000000 6 C 1.351571 2.414490 2.884837 2.503137 1.500884 7 H 1.087148 2.219915 3.368524 3.891084 3.445003 8 H 2.185432 1.095858 2.218400 3.486334 3.757615 9 H 3.396650 3.776953 3.512075 2.247671 1.113428 10 H 2.163938 3.443121 3.916331 3.380061 2.241200 11 C 4.134051 3.776222 2.511994 1.334543 2.518755 12 C 3.633293 2.499944 1.336506 2.500484 3.794058 13 H 4.003675 2.773716 2.130644 3.496418 4.646393 14 H 4.528961 3.502952 2.133307 2.793719 4.279551 15 H 4.829582 4.267427 2.813077 2.131908 3.526974 16 H 4.771270 4.626917 3.506121 2.131155 2.780882 17 S 2.684794 1.916818 2.637177 3.018090 2.686479 18 O 2.881686 2.702508 2.896070 2.384745 1.493041 19 O 3.104146 2.736372 3.890026 4.340539 3.699605 6 7 8 9 10 6 C 0.000000 7 H 2.158045 0.000000 8 H 3.371807 2.474667 0.000000 9 H 2.229300 4.356468 4.869355 0.000000 10 H 1.082040 2.584853 4.324451 2.526721 0.000000 11 C 3.626539 5.129717 4.689457 2.721332 4.321456 12 C 4.172911 4.335402 2.716861 4.706875 5.171548 13 H 4.812356 4.501606 2.541932 5.634465 5.813197 14 H 4.865635 5.276342 3.796029 5.025905 5.809683 15 H 4.526547 5.767171 5.021010 3.802723 5.263311 16 H 3.988000 5.769798 5.612398 2.527674 4.479205 17 S 3.016078 3.491632 2.467268 3.571285 3.970116 18 O 2.410677 3.876828 3.646792 2.048523 3.197151 19 O 3.585677 3.547240 2.931867 4.498378 4.328842 11 12 13 14 15 11 C 0.000000 12 C 3.016521 0.000000 13 H 4.095835 1.079710 0.000000 14 H 2.801381 1.079768 1.800573 0.000000 15 H 1.081854 2.808714 3.841423 2.221775 0.000000 16 H 1.081196 4.097121 5.176379 3.837690 1.804006 17 S 4.192855 3.630122 3.996633 4.461111 4.834257 18 O 3.377230 4.102966 4.810190 4.693892 4.270045 19 O 5.573218 4.853029 5.018455 5.778987 6.259639 16 17 18 19 16 H 0.000000 17 S 4.826939 0.000000 18 O 3.691404 1.655366 0.000000 19 O 6.148260 1.459878 2.637416 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 0.572899 -0.143380 1.744381 2 6 0 0.337918 0.947997 0.772909 3 6 0 -1.062201 0.941563 0.212716 4 6 0 -1.523090 -0.421351 -0.178902 5 6 0 -0.427275 -1.487263 0.010196 6 6 0 0.185045 -1.384787 1.376656 7 1 0 1.054713 0.089764 2.690633 8 1 0 0.733055 1.927549 1.064882 9 1 0 -0.707251 -2.510404 -0.328211 10 1 0 0.302860 -2.277860 1.976114 11 6 0 -2.721740 -0.716152 -0.686186 12 6 0 -1.795057 2.051029 0.077596 13 1 0 -1.453313 3.029221 0.381119 14 1 0 -2.793890 2.061865 -0.332422 15 1 0 -3.498941 0.018896 -0.847654 16 1 0 -3.016726 -1.714579 -0.977923 17 16 0 1.320146 0.395090 -0.777482 18 8 0 0.621903 -1.092616 -0.976035 19 8 0 2.735367 0.383637 -0.419343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6165643 0.9784347 0.8708055 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 350.2909314991 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 -0.016056 0.006908 0.011634 Ang= -2.41 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) = -0.310145464238E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005012047 0.007193638 -0.001114902 2 6 -0.004243758 0.000082405 -0.014042041 3 6 0.000679929 0.004438786 0.001940021 4 6 -0.005811166 0.004222499 0.000115399 5 6 -0.009336538 -0.010596465 -0.006524870 6 6 0.001154422 -0.006583270 0.002181252 7 1 -0.000613254 -0.000461311 -0.001208001 8 1 0.003130898 -0.001777978 0.004668336 9 1 -0.001453460 -0.003311265 0.003725679 10 1 -0.000609438 -0.001102651 -0.000850890 11 6 -0.002096471 0.001045183 0.001926176 12 6 -0.001443394 0.001099978 0.000978730 13 1 -0.000147425 -0.000419856 -0.000082568 14 1 0.000185460 -0.000066679 -0.000218981 15 1 0.000009562 0.000141521 0.000079530 16 1 -0.000012856 0.000111089 0.000083023 17 16 -0.009541094 -0.009533954 0.003847221 18 8 0.017871054 0.013801830 0.004177403 19 8 0.007265484 0.001716501 0.000319484 ------------------------------------------------------------------- Cartesian Forces: Max 0.017871054 RMS 0.005164064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016206164 RMS 0.002706153 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.30D-03 DEPred=-1.31D-02 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 1.4270D+00 1.1078D+00 Trust test= 7.08D-01 RLast= 3.69D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00796 0.01088 0.01199 0.01272 0.01734 Eigenvalues --- 0.01894 0.01983 0.02945 0.02947 0.02971 Eigenvalues --- 0.02972 0.04562 0.04588 0.05651 0.07013 Eigenvalues --- 0.07456 0.08166 0.08376 0.10792 0.11930 Eigenvalues --- 0.14131 0.15966 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17326 0.20470 0.21454 Eigenvalues --- 0.24977 0.24983 0.27328 0.28219 0.29072 Eigenvalues --- 0.30099 0.31849 0.32487 0.32863 0.33309 Eigenvalues --- 0.35614 0.35749 0.35867 0.35912 0.36006 Eigenvalues --- 0.36031 0.42590 0.52324 0.58312 0.58768 Eigenvalues --- 0.94329 RFO step: Lambda=-2.45641314D-03 EMin= 7.95992475D-03 Quartic linear search produced a step of -0.15195. Iteration 1 RMS(Cart)= 0.02476165 RMS(Int)= 0.00059065 Iteration 2 RMS(Cart)= 0.00057431 RMS(Int)= 0.00019987 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00019987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79659 0.00072 -0.00976 0.01808 0.00843 2.80502 R2 2.55410 -0.00826 0.00020 -0.01281 -0.01258 2.54151 R3 2.05441 -0.00100 -0.00041 -0.00186 -0.00228 2.05214 R4 2.84979 -0.00552 -0.00471 -0.00579 -0.01059 2.83919 R5 2.07087 0.00290 -0.00213 0.01131 0.00918 2.08005 R6 3.62226 -0.00360 0.01297 -0.01589 -0.00283 3.61943 R7 2.81773 -0.00331 -0.00146 -0.00868 -0.01030 2.80743 R8 2.52563 -0.00104 0.00019 -0.00141 -0.00122 2.52441 R9 2.91087 -0.00906 -0.00581 -0.01955 -0.02539 2.88549 R10 2.52192 -0.00296 0.00032 -0.00484 -0.00452 2.51740 R11 2.83626 -0.00396 -0.01269 0.00866 -0.00413 2.83213 R12 2.10407 -0.00518 -0.00406 -0.00690 -0.01096 2.09311 R13 2.82144 -0.01621 -0.02730 -0.02071 -0.04802 2.77342 R14 2.04476 -0.00126 -0.00058 -0.00215 -0.00274 2.04202 R15 2.04441 -0.00010 0.00007 -0.00034 -0.00027 2.04413 R16 2.04316 0.00002 0.00009 -0.00010 0.00000 2.04316 R17 2.04036 0.00028 -0.00016 0.00095 0.00079 2.04115 R18 2.04047 0.00027 -0.00009 0.00083 0.00074 2.04120 R19 3.12819 0.00735 -0.00549 0.03030 0.02493 3.15312 R20 2.75877 -0.00620 0.00116 -0.00595 -0.00479 2.75398 A1 2.04114 -0.00078 -0.00044 -0.00721 -0.00766 2.03348 A2 2.07555 0.00000 -0.00131 0.00336 0.00193 2.07747 A3 2.16635 0.00078 0.00176 0.00345 0.00508 2.17143 A4 1.96939 -0.00216 0.00245 -0.02094 -0.01886 1.95053 A5 2.01202 -0.00029 0.00063 -0.01210 -0.01224 1.99978 A6 1.80994 0.00083 0.00230 0.00433 0.00682 1.81676 A7 2.02367 -0.00038 0.00025 -0.01994 -0.02079 2.00288 A8 1.74575 0.00144 -0.01181 0.03872 0.02700 1.77276 A9 1.86353 0.00141 0.00461 0.02691 0.03181 1.89534 A10 1.96973 -0.00082 -0.00255 0.00027 -0.00226 1.96748 A11 2.14493 -0.00103 0.00146 -0.00541 -0.00395 2.14098 A12 2.16848 0.00185 0.00104 0.00517 0.00622 2.17469 A13 1.96099 0.00124 0.00146 -0.00259 -0.00115 1.95984 A14 2.18875 0.00031 -0.00020 0.00419 0.00387 2.19263 A15 2.13266 -0.00152 -0.00118 -0.00077 -0.00207 2.13059 A16 1.93344 -0.00163 0.00366 -0.01412 -0.01060 1.92285 A17 2.00389 0.00042 0.00147 -0.00696 -0.00558 1.99830 A18 1.80895 0.00236 -0.00540 0.02149 0.01633 1.82528 A19 2.02867 -0.00043 0.00140 -0.01083 -0.00950 2.01917 A20 1.87199 0.00116 0.00740 0.00548 0.01274 1.88473 A21 1.79141 -0.00133 -0.01051 0.01346 0.00308 1.79449 A22 2.01251 0.00150 0.00088 -0.00210 -0.00135 2.01117 A23 2.18476 -0.00035 0.00156 0.00026 0.00186 2.18662 A24 2.08571 -0.00116 -0.00240 0.00151 -0.00084 2.08486 A25 2.15543 0.00008 -0.00028 0.00083 0.00054 2.15597 A26 2.15509 -0.00013 0.00028 -0.00111 -0.00084 2.15425 A27 1.97267 0.00005 0.00000 0.00029 0.00029 1.97296 A28 2.15327 0.00025 -0.00005 0.00157 0.00150 2.15478 A29 2.15791 -0.00018 0.00013 -0.00120 -0.00108 2.15682 A30 1.97191 -0.00006 -0.00006 -0.00027 -0.00034 1.97157 A31 1.71137 -0.00416 -0.00166 -0.01889 -0.02048 1.69089 A32 1.87611 -0.00279 -0.01099 0.00138 -0.01007 1.86604 A33 2.01671 0.00002 -0.00180 -0.01846 -0.02048 1.99623 A34 2.04287 0.00165 0.00140 0.00751 0.00897 2.05183 D1 0.84169 0.00127 0.00003 0.02776 0.02763 0.86932 D2 -3.06119 -0.00208 0.00400 -0.04039 -0.03636 -3.09755 D3 -1.03075 0.00003 0.01154 -0.01098 0.00051 -1.03024 D4 -2.31768 0.00103 0.00062 0.00382 0.00429 -2.31339 D5 0.06263 -0.00232 0.00458 -0.06434 -0.05970 0.00293 D6 2.09307 -0.00022 0.01212 -0.03493 -0.02284 2.07024 D7 0.00934 -0.00005 -0.00109 -0.00913 -0.01031 -0.00098 D8 3.12886 -0.00029 0.00286 -0.02664 -0.02388 3.10498 D9 -3.11346 0.00022 -0.00168 0.01620 0.01447 -3.09899 D10 0.00606 -0.00002 0.00227 -0.00130 0.00091 0.00696 D11 -0.78063 -0.00125 -0.00152 -0.02292 -0.02426 -0.80490 D12 2.37026 -0.00128 0.00141 -0.02688 -0.02522 2.34505 D13 3.12759 0.00209 -0.00569 0.04213 0.03592 -3.11967 D14 -0.00470 0.00206 -0.00276 0.03817 0.03497 0.03027 D15 1.13224 -0.00030 -0.00415 -0.00531 -0.00949 1.12275 D16 -2.00005 -0.00034 -0.00122 -0.00928 -0.01045 -2.01049 D17 0.96184 -0.00136 -0.00972 0.02517 0.01541 0.97725 D18 -1.13405 0.00144 -0.00373 0.05351 0.04984 -1.08421 D19 -1.07436 0.00018 -0.00884 0.03236 0.02353 -1.05083 D20 3.11294 0.00299 -0.00286 0.06069 0.05796 -3.11229 D21 3.09427 -0.00060 -0.00540 0.02634 0.02057 3.11484 D22 0.99838 0.00220 0.00059 0.05468 0.05500 1.05338 D23 -0.05571 0.00038 0.00506 -0.00240 0.00269 -0.05302 D24 3.12777 -0.00027 0.00219 -0.02447 -0.02222 3.10555 D25 3.07643 0.00039 0.00209 0.00156 0.00360 3.08003 D26 -0.02328 -0.00025 -0.00078 -0.02050 -0.02131 -0.04458 D27 -0.02864 0.00028 -0.00032 0.00809 0.00774 -0.02090 D28 3.12872 -0.00007 -0.00215 -0.00005 -0.00222 3.12649 D29 3.12333 0.00026 0.00300 0.00370 0.00673 3.13006 D30 -0.00250 -0.00009 0.00117 -0.00444 -0.00324 -0.00574 D31 0.86242 0.00099 -0.00668 0.02551 0.01891 0.88133 D32 -3.07972 -0.00088 0.00087 -0.01154 -0.01055 -3.09028 D33 -1.14030 -0.00088 -0.01394 0.01403 0.00026 -1.14004 D34 -2.31952 0.00166 -0.00391 0.04690 0.04297 -2.27655 D35 0.02153 -0.00021 0.00364 0.00985 0.01350 0.03503 D36 1.96095 -0.00021 -0.01117 0.03542 0.02432 1.98527 D37 -0.02227 0.00028 0.00064 0.01081 0.01145 -0.01083 D38 3.11983 0.00048 0.00051 0.01575 0.01625 3.13608 D39 -3.11809 -0.00050 -0.00252 -0.01328 -0.01579 -3.13388 D40 0.02402 -0.00030 -0.00265 -0.00834 -0.01099 0.01303 D41 -0.86275 -0.00126 0.00478 -0.01980 -0.01493 -0.87769 D42 2.29957 -0.00104 0.00108 -0.00335 -0.00226 2.29731 D43 3.09173 0.00023 -0.00295 0.01594 0.01298 3.10472 D44 -0.02913 0.00045 -0.00664 0.03239 0.02566 -0.00347 D45 1.10009 0.00135 0.00442 0.00150 0.00589 1.10598 D46 -2.02078 0.00157 0.00072 0.01795 0.01857 -2.00220 D47 1.07154 -0.00119 -0.00059 0.01580 0.01582 1.08735 D48 -0.97464 -0.00096 -0.00527 0.01923 0.01426 -0.96038 D49 -3.12068 -0.00032 -0.00463 0.02215 0.01754 -3.10314 D50 -0.00510 0.00101 0.00671 -0.02863 -0.02187 -0.02697 D51 1.98172 -0.00467 -0.00748 -0.04483 -0.05194 1.92978 Item Value Threshold Converged? Maximum Force 0.016206 0.000450 NO RMS Force 0.002706 0.000300 NO Maximum Displacement 0.141313 0.001800 NO RMS Displacement 0.024809 0.001200 NO Predicted change in Energy=-1.615885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358612 0.925979 1.639930 2 6 0 -0.380063 -0.477785 1.157960 3 6 0 0.926409 -0.870528 0.528515 4 6 0 1.438895 0.154200 -0.417206 5 6 0 0.475482 1.327971 -0.577273 6 6 0 0.073554 1.853722 0.767397 7 1 0 -0.721356 1.145502 2.639681 8 1 0 -0.779815 -1.204316 1.881786 9 1 0 0.798083 2.089711 -1.313833 10 1 0 0.116851 2.916676 0.956953 11 6 0 2.589656 0.087440 -1.084975 12 6 0 1.537832 -2.027239 0.798143 13 1 0 1.153471 -2.755155 1.497487 14 1 0 2.469964 -2.330245 0.344207 15 1 0 3.285855 -0.735530 -0.994859 16 1 0 2.926212 0.853402 -1.769819 17 16 0 -1.541177 -0.430438 -0.364545 18 8 0 -0.713855 0.746079 -1.210377 19 8 0 -2.853207 -0.015722 0.115498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484355 0.000000 3 C 2.472642 1.502437 0.000000 4 C 2.838747 2.487803 1.485630 0.000000 5 C 2.402769 2.646459 2.501899 1.526933 0.000000 6 C 1.344912 2.407121 2.864605 2.481092 1.498699 7 H 1.085944 2.224194 3.352093 3.872199 3.437224 8 H 2.184964 1.100715 2.203170 3.471831 3.746361 9 H 3.378895 3.753641 3.489087 2.227282 1.107628 10 H 2.157637 3.436523 3.896390 3.356693 2.237510 11 C 4.101285 3.764235 2.507477 1.332149 2.503280 12 C 3.609238 2.491706 1.335858 2.499107 3.778596 13 H 3.982139 2.766481 2.131263 3.494547 4.629926 14 H 4.503636 3.495205 2.132441 2.795589 4.267274 15 H 4.794253 4.259110 2.811740 2.129921 3.511497 16 H 4.735158 4.612527 3.500497 2.128510 2.766489 17 S 2.693742 1.915319 2.660867 3.037335 2.684058 18 O 2.877987 2.686685 2.885763 2.369340 1.467630 19 O 3.071433 2.723356 3.897021 4.328371 3.655901 6 7 8 9 10 6 C 0.000000 7 H 2.153812 0.000000 8 H 3.364773 2.469710 0.000000 9 H 2.216337 4.339412 4.853077 0.000000 10 H 1.080591 2.582871 4.317627 2.510859 0.000000 11 C 3.589123 5.094640 4.671578 2.696516 4.276542 12 C 4.148121 4.308303 2.687559 4.685824 5.146523 13 H 4.789675 4.476014 2.508063 5.612712 5.791063 14 H 4.840191 5.247337 3.767350 5.008023 5.782973 15 H 4.486496 5.727644 5.002452 3.777928 5.214476 16 H 3.946614 5.730075 5.594914 2.503062 4.425482 17 S 3.017620 3.490138 2.494907 3.567132 3.962144 18 O 2.399681 3.870728 3.656483 2.025341 3.177873 19 O 3.533514 3.502103 2.971782 4.450590 4.257728 11 12 13 14 15 11 C 0.000000 12 C 3.020651 0.000000 13 H 4.100254 1.080129 0.000000 14 H 2.811066 1.080157 1.801043 0.000000 15 H 1.081709 2.817614 3.851978 2.236491 0.000000 16 H 1.081193 4.101233 5.180693 3.848750 1.804054 17 S 4.225044 3.658129 4.016540 4.494535 4.877563 18 O 3.370862 4.098236 4.803964 4.692249 4.270749 19 O 5.574633 4.877851 5.046568 5.809086 6.280056 16 17 18 19 16 H 0.000000 17 S 4.855986 0.000000 18 O 3.684370 1.668558 0.000000 19 O 6.140967 1.457345 2.629660 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 0.545621 -0.096744 1.738870 2 6 0 0.327561 0.969369 0.729335 3 6 0 -1.071211 0.940102 0.181705 4 6 0 -1.515812 -0.429394 -0.184232 5 6 0 -0.415039 -1.468516 0.015887 6 6 0 0.173045 -1.340597 1.388436 7 1 0 1.021847 0.158849 2.680760 8 1 0 0.683356 1.966087 1.031887 9 1 0 -0.690924 -2.495352 -0.294493 10 1 0 0.296100 -2.224151 1.998246 11 6 0 -2.718645 -0.754843 -0.655291 12 6 0 -1.812843 2.041955 0.038806 13 1 0 -1.474567 3.028219 0.320817 14 1 0 -2.814451 2.039610 -0.365565 15 1 0 -3.512806 -0.037470 -0.812702 16 1 0 -3.003165 -1.764996 -0.915330 17 16 0 1.345782 0.391546 -0.786513 18 8 0 0.620741 -1.101554 -0.956964 19 8 0 2.740015 0.338613 -0.365601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6383599 0.9781995 0.8698692 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 350.9292028433 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.010079 0.003381 -0.001312 Ang= 1.23 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) = -0.331089097104E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 -0.000647191 0.002232154 0.001801639 2 6 -0.005955667 -0.001034874 -0.007349059 3 6 0.001020020 0.000163638 0.000434833 4 6 -0.000481575 0.000441858 0.001149133 5 6 -0.005978095 -0.003194642 -0.005532190 6 6 0.000859014 0.000443743 0.001954351 7 1 -0.000070879 -0.000735246 -0.000378463 8 1 0.001223128 -0.000279123 0.001736139 9 1 -0.000270513 0.000162937 0.000593596 10 1 0.000143672 0.000009655 -0.000363997 11 6 0.001793138 0.000033646 0.000009139 12 6 -0.000424900 -0.000660223 0.000297718 13 1 0.000121578 -0.000114165 -0.000061837 14 1 0.000211026 0.000030655 0.000078444 15 1 0.000096575 -0.000037693 -0.000140671 16 1 0.000088512 0.000000007 -0.000257037 17 16 -0.002421495 -0.005587827 0.006770859 18 8 0.006726677 0.007169709 -0.000805801 19 8 0.003966974 0.000955792 0.000063204 ------------------------------------------------------------------- Cartesian Forces: Max 0.007349059 RMS 0.002617029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005706356 RMS 0.001185784 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 3 4 5 DE= -2.09D-03 DEPred=-1.62D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 1.8631D+00 6.0237D-01 Trust test= 1.30D+00 RLast= 2.01D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00776 0.01093 0.01194 0.01312 0.01725 Eigenvalues --- 0.01851 0.01999 0.02942 0.02949 0.02971 Eigenvalues --- 0.02975 0.03892 0.04721 0.05470 0.06647 Eigenvalues --- 0.07338 0.08104 0.08360 0.10704 0.11730 Eigenvalues --- 0.14204 0.15938 0.15973 0.15998 0.16000 Eigenvalues --- 0.16000 0.16011 0.17435 0.20465 0.21324 Eigenvalues --- 0.22571 0.25017 0.25076 0.28561 0.29052 Eigenvalues --- 0.30848 0.31120 0.32417 0.32526 0.33270 Eigenvalues --- 0.35617 0.35751 0.35870 0.35912 0.36008 Eigenvalues --- 0.36029 0.42682 0.54199 0.58347 0.61000 Eigenvalues --- 0.93315 RFO step: Lambda=-1.02035911D-03 EMin= 7.75799462D-03 Quartic linear search produced a step of 0.45638. Iteration 1 RMS(Cart)= 0.02992253 RMS(Int)= 0.00067668 Iteration 2 RMS(Cart)= 0.00079457 RMS(Int)= 0.00025433 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00025433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80502 0.00155 0.00385 0.01041 0.01431 2.81933 R2 2.54151 0.00010 -0.00574 0.00319 -0.00249 2.53903 R3 2.05214 -0.00047 -0.00104 -0.00156 -0.00259 2.04954 R4 2.83919 0.00067 -0.00483 0.00898 0.00427 2.84346 R5 2.08005 0.00088 0.00419 0.00381 0.00800 2.08805 R6 3.61943 -0.00550 -0.00129 -0.05939 -0.06067 3.55876 R7 2.80743 0.00088 -0.00470 0.00405 -0.00079 2.80665 R8 2.52441 0.00067 -0.00056 0.00237 0.00181 2.52621 R9 2.88549 0.00133 -0.01159 0.01030 -0.00150 2.88399 R10 2.51740 0.00190 -0.00207 0.00544 0.00338 2.52078 R11 2.83213 0.00173 -0.00188 0.01383 0.01195 2.84408 R12 2.09311 -0.00036 -0.00500 0.00176 -0.00325 2.08987 R13 2.77342 -0.00556 -0.02191 -0.02157 -0.04344 2.72998 R14 2.04202 -0.00005 -0.00125 0.00038 -0.00087 2.04116 R15 2.04413 0.00008 -0.00013 0.00034 0.00022 2.04435 R16 2.04316 0.00019 0.00000 0.00078 0.00078 2.04393 R17 2.04115 -0.00001 0.00036 -0.00005 0.00031 2.04146 R18 2.04120 0.00014 0.00034 0.00054 0.00088 2.04208 R19 3.15312 0.00571 0.01138 0.02365 0.03509 3.18821 R20 2.75398 -0.00328 -0.00219 -0.00316 -0.00535 2.74863 A1 2.03348 -0.00021 -0.00350 -0.00292 -0.00654 2.02695 A2 2.07747 -0.00058 0.00088 -0.00446 -0.00359 2.07388 A3 2.17143 0.00080 0.00232 0.00783 0.01016 2.18158 A4 1.95053 -0.00033 -0.00861 -0.00310 -0.01213 1.93840 A5 1.99978 -0.00054 -0.00559 -0.01095 -0.01730 1.98247 A6 1.81676 -0.00007 0.00311 -0.00520 -0.00212 1.81464 A7 2.00288 -0.00025 -0.00949 -0.00817 -0.01921 1.98367 A8 1.77276 0.00074 0.01232 0.02145 0.03396 1.80672 A9 1.89534 0.00071 0.01452 0.01153 0.02637 1.92172 A10 1.96748 -0.00008 -0.00103 0.00016 -0.00083 1.96665 A11 2.14098 -0.00035 -0.00180 -0.00166 -0.00350 2.13749 A12 2.17469 0.00043 0.00284 0.00156 0.00436 2.17905 A13 1.95984 0.00009 -0.00053 -0.00464 -0.00554 1.95430 A14 2.19263 -0.00032 0.00177 0.00013 0.00199 2.19462 A15 2.13059 0.00023 -0.00094 0.00452 0.00366 2.13425 A16 1.92285 -0.00095 -0.00484 -0.01365 -0.01887 1.90398 A17 1.99830 0.00047 -0.00255 0.00363 0.00070 1.99900 A18 1.82528 0.00118 0.00745 0.01294 0.02029 1.84557 A19 2.01917 -0.00031 -0.00434 -0.00681 -0.01132 2.00784 A20 1.88473 0.00005 0.00582 0.00136 0.00745 1.89218 A21 1.79449 -0.00020 0.00141 0.00667 0.00813 1.80262 A22 2.01117 0.00027 -0.00061 -0.00207 -0.00283 2.00834 A23 2.18662 0.00026 0.00085 0.00418 0.00507 2.19169 A24 2.08486 -0.00054 -0.00038 -0.00209 -0.00242 2.08244 A25 2.15597 0.00010 0.00025 0.00098 0.00122 2.15719 A26 2.15425 0.00007 -0.00038 0.00071 0.00031 2.15456 A27 1.97296 -0.00017 0.00013 -0.00164 -0.00152 1.97144 A28 2.15478 0.00023 0.00069 0.00204 0.00271 2.15749 A29 2.15682 -0.00011 -0.00049 -0.00087 -0.00137 2.15545 A30 1.97157 -0.00013 -0.00016 -0.00120 -0.00136 1.97021 A31 1.69089 0.00058 -0.00934 0.00225 -0.00753 1.68336 A32 1.86604 -0.00225 -0.00460 0.00892 0.00414 1.87018 A33 1.99623 -0.00084 -0.00934 -0.01644 -0.02611 1.97012 A34 2.05183 -0.00095 0.00409 -0.00190 0.00188 2.05372 D1 0.86932 0.00048 0.01261 0.00295 0.01536 0.88468 D2 -3.09755 -0.00073 -0.01659 -0.02265 -0.03915 -3.13670 D3 -1.03024 -0.00020 0.00023 -0.01782 -0.01764 -1.04788 D4 -2.31339 0.00063 0.00196 0.01462 0.01634 -2.29705 D5 0.00293 -0.00059 -0.02725 -0.01099 -0.03817 -0.03524 D6 2.07024 -0.00006 -0.01042 -0.00615 -0.01666 2.05358 D7 -0.00098 0.00033 -0.00471 0.00731 0.00240 0.00142 D8 3.10498 0.00010 -0.01090 0.00790 -0.00316 3.10182 D9 -3.09899 0.00021 0.00660 -0.00472 0.00174 -3.09725 D10 0.00696 -0.00002 0.00041 -0.00413 -0.00381 0.00315 D11 -0.80490 -0.00049 -0.01107 0.00425 -0.00656 -0.81146 D12 2.34505 -0.00055 -0.01151 -0.00352 -0.01469 2.33035 D13 -3.11967 0.00087 0.01639 0.03128 0.04704 -3.07264 D14 0.03027 0.00081 0.01596 0.02351 0.03891 0.06918 D15 1.12275 -0.00032 -0.00433 0.00797 0.00343 1.12617 D16 -2.01049 -0.00038 -0.00477 0.00020 -0.00470 -2.01520 D17 0.97725 -0.00009 0.00703 0.02409 0.03096 1.00820 D18 -1.08421 0.00126 0.02274 0.03837 0.06114 -1.02307 D19 -1.05083 0.00001 0.01074 0.02114 0.03186 -1.01897 D20 -3.11229 0.00136 0.02645 0.03542 0.06204 -3.05024 D21 3.11484 -0.00040 0.00939 0.01424 0.02297 3.13781 D22 1.05338 0.00094 0.02510 0.02852 0.05315 1.10654 D23 -0.05302 -0.00023 0.00123 -0.02123 -0.02017 -0.07319 D24 3.10555 -0.00026 -0.01014 -0.02191 -0.03214 3.07341 D25 3.08003 -0.00016 0.00164 -0.01331 -0.01186 3.06818 D26 -0.04458 -0.00019 -0.00972 -0.01399 -0.02383 -0.06841 D27 -0.02090 0.00007 0.00353 0.00361 0.00712 -0.01378 D28 3.12649 0.00019 -0.00102 0.01183 0.01079 3.13729 D29 3.13006 -0.00001 0.00307 -0.00508 -0.00199 3.12806 D30 -0.00574 0.00011 -0.00148 0.00314 0.00168 -0.00406 D31 0.88133 0.00057 0.00863 0.02895 0.03754 0.91887 D32 -3.09028 -0.00035 -0.00482 0.00952 0.00476 -3.08552 D33 -1.14004 0.00033 0.00012 0.02683 0.02711 -1.11293 D34 -2.27655 0.00059 0.01961 0.02957 0.04902 -2.22753 D35 0.03503 -0.00033 0.00616 0.01013 0.01624 0.05127 D36 1.98527 0.00035 0.01110 0.02745 0.03859 2.02386 D37 -0.01083 0.00008 0.00522 0.00438 0.00958 -0.00125 D38 3.13608 -0.00012 0.00742 -0.00665 0.00075 3.13683 D39 -3.13388 0.00005 -0.00721 0.00371 -0.00347 -3.13735 D40 0.01303 -0.00014 -0.00501 -0.00731 -0.01230 0.00073 D41 -0.87769 -0.00067 -0.00682 -0.02236 -0.02897 -0.90666 D42 2.29731 -0.00047 -0.00103 -0.02305 -0.02395 2.27336 D43 3.10472 -0.00013 0.00593 -0.00801 -0.00219 3.10252 D44 -0.00347 0.00007 0.01171 -0.00870 0.00282 -0.00065 D45 1.10598 0.00026 0.00269 -0.01334 -0.01079 1.09519 D46 -2.00220 0.00046 0.00848 -0.01403 -0.00578 -2.00798 D47 1.08735 -0.00085 0.00722 0.01311 0.02032 1.10767 D48 -0.96038 -0.00036 0.00651 0.02169 0.02827 -0.93211 D49 -3.10314 0.00008 0.00800 0.02535 0.03340 -3.06973 D50 -0.02697 0.00040 -0.00998 -0.02572 -0.03600 -0.06297 D51 1.92978 -0.00212 -0.02370 -0.01949 -0.04310 1.88668 Item Value Threshold Converged? Maximum Force 0.005706 0.000450 NO RMS Force 0.001186 0.000300 NO Maximum Displacement 0.151416 0.001800 NO RMS Displacement 0.029858 0.001200 NO Predicted change in Energy=-8.004663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357544 0.917249 1.626767 2 6 0 -0.393572 -0.490446 1.133880 3 6 0 0.919938 -0.879162 0.511224 4 6 0 1.436477 0.150709 -0.426012 5 6 0 0.454343 1.305267 -0.603533 6 6 0 0.073578 1.840221 0.750694 7 1 0 -0.708773 1.128873 2.630834 8 1 0 -0.758825 -1.212986 1.885837 9 1 0 0.772228 2.069994 -1.336458 10 1 0 0.127843 2.903350 0.933724 11 6 0 2.608412 0.108103 -1.061734 12 6 0 1.532616 -2.034051 0.790390 13 1 0 1.144346 -2.764314 1.485368 14 1 0 2.473645 -2.331570 0.350289 15 1 0 3.318473 -0.701026 -0.954649 16 1 0 2.946377 0.878759 -1.741244 17 16 0 -1.574416 -0.428894 -0.331832 18 8 0 -0.721586 0.729244 -1.213761 19 8 0 -2.849383 0.064405 0.164884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491926 0.000000 3 C 2.470525 1.504696 0.000000 4 C 2.831960 2.488659 1.485213 0.000000 5 C 2.404986 2.638589 2.496236 1.526141 0.000000 6 C 1.343595 2.407711 2.858097 2.469125 1.505021 7 H 1.084572 2.227649 3.343300 3.860467 3.441669 8 H 2.183127 1.104949 2.195278 3.467515 3.743038 9 H 3.374301 3.743997 3.483284 2.225712 1.105910 10 H 2.158820 3.439446 3.887585 3.337429 2.241346 11 C 4.084073 3.767079 2.509946 1.333937 2.506624 12 C 3.603111 2.492168 1.336815 2.502409 3.775809 13 H 3.978640 2.767527 2.133802 3.498010 4.626132 14 H 4.494425 3.496382 2.132930 2.800013 4.267780 15 H 4.774477 4.264455 2.816644 2.132327 3.514503 16 H 4.718143 4.614794 3.502906 2.130655 2.772459 17 S 2.670017 1.883213 2.671196 3.067619 2.682722 18 O 2.869925 2.665831 2.873524 2.369069 1.444641 19 O 3.012259 2.697743 3.901032 4.327263 3.611760 6 7 8 9 10 6 C 0.000000 7 H 2.157085 0.000000 8 H 3.362070 2.458013 0.000000 9 H 2.212941 4.338027 4.848222 0.000000 10 H 1.080133 2.594008 4.317049 2.502686 0.000000 11 C 3.565180 5.067617 4.666019 2.701122 4.236564 12 C 4.140090 4.291287 2.669242 4.684533 5.135353 13 H 4.784143 4.461283 2.487781 5.609965 5.784462 14 H 4.829543 5.225259 3.749400 5.011357 5.766070 15 H 4.460434 5.694114 4.995480 3.782551 5.170841 16 H 3.922644 5.704186 5.591031 2.511935 4.381615 17 S 3.006099 3.457364 2.489587 3.572177 3.950084 18 O 2.392831 3.865330 3.658025 2.011006 3.171744 19 O 3.469928 3.434562 2.993967 4.403689 4.185045 11 12 13 14 15 11 C 0.000000 12 C 3.029277 0.000000 13 H 4.108770 1.080293 0.000000 14 H 2.822052 1.080621 1.800752 0.000000 15 H 1.081824 2.830442 3.864928 2.252837 0.000000 16 H 1.081603 4.110030 5.189443 3.860596 1.803582 17 S 4.279856 3.672813 4.018466 4.524629 4.939870 18 O 3.390842 4.090702 4.792905 4.693009 4.293586 19 O 5.594106 4.898641 5.069043 5.840351 6.315195 16 17 18 19 16 H 0.000000 17 S 4.912633 0.000000 18 O 3.708712 1.687128 0.000000 19 O 6.155268 1.454514 2.621105 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 0.547112 -0.075337 1.716945 2 6 0 0.331769 0.979559 0.684150 3 6 0 -1.076706 0.939929 0.156194 4 6 0 -1.523286 -0.435747 -0.181358 5 6 0 -0.404607 -1.458728 -0.004803 6 6 0 0.174831 -1.320859 1.377344 7 1 0 1.017696 0.199310 2.654717 8 1 0 0.656723 1.985631 1.005298 9 1 0 -0.674991 -2.490137 -0.298275 10 1 0 0.293127 -2.201516 1.991459 11 6 0 -2.743197 -0.778767 -0.597942 12 6 0 -1.822038 2.040867 0.016589 13 1 0 -1.480864 3.031445 0.280006 14 1 0 -2.833311 2.032143 -0.364190 15 1 0 -3.550242 -0.071307 -0.734035 16 1 0 -3.027503 -1.794336 -0.838059 17 16 0 1.366760 0.401327 -0.779043 18 8 0 0.612781 -1.096530 -0.964346 19 8 0 2.740711 0.289284 -0.315021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647279 0.9775963 0.8641768 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 351.2633261159 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004132 0.000195 0.000040 Ang= 0.47 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) = -0.339233807584E-01 A.U. after 14 cycles NFock= 13 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 -0.000040665 0.001113540 0.001031564 2 6 -0.001802079 -0.000287796 0.000930982 3 6 0.001470719 -0.001379791 -0.000038957 4 6 0.002602713 -0.001331142 -0.000270616 5 6 -0.000177353 0.001410102 0.000212447 6 6 0.000044371 0.000789686 0.001753400 7 1 0.000083116 -0.000363311 -0.000198808 8 1 0.000204419 0.000187770 0.000149527 9 1 0.000550895 0.001010394 -0.000708965 10 1 0.000322719 -0.000021485 -0.000091778 11 6 -0.000627696 -0.000306559 0.000566529 12 6 -0.000573537 0.000676074 -0.000153359 13 1 0.000046985 0.000114292 -0.000261722 14 1 -0.000062358 0.000076182 -0.000024550 15 1 -0.000100954 0.000150708 0.000133551 16 1 -0.000109128 -0.000041103 0.000138275 17 16 0.000095225 -0.004058553 -0.000173432 18 8 -0.002079289 0.001059183 -0.003836607 19 8 0.000151895 0.001201809 0.000842519 ------------------------------------------------------------------- Cartesian Forces: Max 0.004058553 RMS 0.001090810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003329615 RMS 0.000689050 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -8.14D-04 DEPred=-8.00D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 1.8631D+00 6.6439D-01 Trust test= 1.02D+00 RLast= 2.21D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00762 0.01110 0.01204 0.01332 0.01738 Eigenvalues --- 0.01833 0.02029 0.02932 0.02949 0.02969 Eigenvalues --- 0.02980 0.03732 0.04883 0.05305 0.06679 Eigenvalues --- 0.07452 0.07932 0.08493 0.10662 0.11496 Eigenvalues --- 0.14069 0.15826 0.15963 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.17441 0.19707 0.21030 Eigenvalues --- 0.23076 0.25045 0.25072 0.28534 0.29061 Eigenvalues --- 0.30785 0.31086 0.32470 0.32561 0.33266 Eigenvalues --- 0.35626 0.35754 0.35874 0.35912 0.36008 Eigenvalues --- 0.36052 0.46333 0.56233 0.58433 0.60958 Eigenvalues --- 0.93750 RFO step: Lambda=-2.25101909D-04 EMin= 7.62145638D-03 Quartic linear search produced a step of 0.05948. Iteration 1 RMS(Cart)= 0.01163989 RMS(Int)= 0.00009581 Iteration 2 RMS(Cart)= 0.00011387 RMS(Int)= 0.00002141 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81933 0.00115 0.00085 0.00302 0.00387 2.82320 R2 2.53903 0.00049 -0.00015 -0.00069 -0.00084 2.53819 R3 2.04954 -0.00028 -0.00015 -0.00140 -0.00156 2.04799 R4 2.84346 0.00120 0.00025 0.00182 0.00208 2.84554 R5 2.08805 -0.00009 0.00048 0.00084 0.00132 2.08937 R6 3.55876 0.00035 -0.00361 0.00657 0.00297 3.56172 R7 2.80665 0.00027 -0.00005 -0.00094 -0.00099 2.80565 R8 2.52621 -0.00111 0.00011 -0.00192 -0.00181 2.52440 R9 2.88399 0.00247 -0.00009 0.00411 0.00400 2.88799 R10 2.52078 -0.00113 0.00020 -0.00222 -0.00202 2.51876 R11 2.84408 0.00194 0.00071 0.00373 0.00444 2.84852 R12 2.08987 0.00133 -0.00019 0.00170 0.00150 2.09137 R13 2.72998 0.00333 -0.00258 0.00563 0.00305 2.73303 R14 2.04116 -0.00002 -0.00005 -0.00060 -0.00065 2.04050 R15 2.04435 -0.00017 0.00001 -0.00048 -0.00046 2.04389 R16 2.04393 -0.00015 0.00005 -0.00036 -0.00032 2.04362 R17 2.04146 -0.00026 0.00002 -0.00069 -0.00067 2.04079 R18 2.04208 -0.00007 0.00005 -0.00006 -0.00001 2.04207 R19 3.18821 0.00246 0.00209 0.01146 0.01356 3.20177 R20 2.74863 0.00056 -0.00032 0.00013 -0.00019 2.74844 A1 2.02695 0.00012 -0.00039 -0.00091 -0.00131 2.02564 A2 2.07388 -0.00037 -0.00021 -0.00276 -0.00297 2.07091 A3 2.18158 0.00025 0.00060 0.00369 0.00430 2.18588 A4 1.93840 -0.00020 -0.00072 -0.00302 -0.00378 1.93462 A5 1.98247 -0.00020 -0.00103 -0.00323 -0.00434 1.97814 A6 1.81464 0.00068 -0.00013 0.00609 0.00595 1.82059 A7 1.98367 0.00011 -0.00114 -0.00275 -0.00399 1.97968 A8 1.80672 -0.00030 0.00202 -0.00138 0.00067 1.80739 A9 1.92172 -0.00003 0.00157 0.00562 0.00721 1.92893 A10 1.96665 0.00022 -0.00005 -0.00029 -0.00035 1.96630 A11 2.13749 0.00004 -0.00021 -0.00001 -0.00022 2.13727 A12 2.17905 -0.00027 0.00026 0.00030 0.00055 2.17960 A13 1.95430 0.00008 -0.00033 0.00030 -0.00007 1.95423 A14 2.19462 -0.00049 0.00012 -0.00154 -0.00143 2.19319 A15 2.13425 0.00041 0.00022 0.00128 0.00150 2.13575 A16 1.90398 -0.00081 -0.00112 -0.00620 -0.00736 1.89662 A17 1.99900 0.00030 0.00004 0.00065 0.00065 1.99965 A18 1.84557 0.00003 0.00121 0.00173 0.00293 1.84850 A19 2.00784 0.00002 -0.00067 -0.00205 -0.00275 2.00509 A20 1.89218 0.00071 0.00044 0.00887 0.00934 1.90152 A21 1.80262 -0.00015 0.00048 -0.00145 -0.00096 1.80166 A22 2.00834 0.00014 -0.00017 0.00084 0.00065 2.00899 A23 2.19169 0.00013 0.00030 0.00205 0.00235 2.19404 A24 2.08244 -0.00027 -0.00014 -0.00260 -0.00275 2.07969 A25 2.15719 -0.00004 0.00007 -0.00023 -0.00017 2.15702 A26 2.15456 -0.00007 0.00002 -0.00045 -0.00044 2.15412 A27 1.97144 0.00012 -0.00009 0.00070 0.00061 1.97204 A28 2.15749 0.00007 0.00016 0.00082 0.00098 2.15847 A29 2.15545 -0.00011 -0.00008 -0.00091 -0.00099 2.15446 A30 1.97021 0.00004 -0.00008 0.00012 0.00004 1.97024 A31 1.68336 0.00109 -0.00045 0.00131 0.00081 1.68417 A32 1.87018 -0.00161 0.00025 -0.01311 -0.01293 1.85725 A33 1.97012 -0.00086 -0.00155 -0.01217 -0.01378 1.95634 A34 2.05372 -0.00170 0.00011 -0.00661 -0.00651 2.04721 D1 0.88468 0.00011 0.00091 0.00553 0.00643 0.89111 D2 -3.13670 -0.00010 -0.00233 -0.00375 -0.00605 3.14044 D3 -1.04788 0.00019 -0.00105 0.00527 0.00423 -1.04365 D4 -2.29705 0.00019 0.00097 0.00610 0.00706 -2.28999 D5 -0.03524 -0.00002 -0.00227 -0.00317 -0.00542 -0.04067 D6 2.05358 0.00027 -0.00099 0.00585 0.00485 2.05843 D7 0.00142 0.00025 0.00014 -0.00285 -0.00272 -0.00130 D8 3.10182 0.00023 -0.00019 0.00539 0.00520 3.10702 D9 -3.09725 0.00018 0.00010 -0.00329 -0.00319 -3.10044 D10 0.00315 0.00015 -0.00023 0.00495 0.00473 0.00788 D11 -0.81146 -0.00008 -0.00039 0.00011 -0.00026 -0.81172 D12 2.33035 -0.00018 -0.00087 0.00523 0.00438 2.33473 D13 -3.07264 0.00029 0.00280 0.00965 0.01242 -3.06021 D14 0.06918 0.00019 0.00231 0.01477 0.01706 0.08624 D15 1.12617 0.00046 0.00020 0.00517 0.00536 1.13154 D16 -2.01520 0.00037 -0.00028 0.01029 0.01000 -2.00520 D17 1.00820 -0.00050 0.00184 -0.00100 0.00085 1.00905 D18 -1.02307 0.00045 0.00364 0.01532 0.01893 -1.00414 D19 -1.01897 -0.00042 0.00190 0.00050 0.00242 -1.01655 D20 -3.05024 0.00053 0.00369 0.01681 0.02050 -3.02974 D21 3.13781 -0.00036 0.00137 0.00168 0.00304 3.14086 D22 1.10654 0.00059 0.00316 0.01799 0.02113 1.12766 D23 -0.07319 -0.00023 -0.00120 -0.00674 -0.00796 -0.08115 D24 3.07341 -0.00033 -0.00191 -0.01525 -0.01716 3.05625 D25 3.06818 -0.00013 -0.00071 -0.01200 -0.01272 3.05545 D26 -0.06841 -0.00024 -0.00142 -0.02051 -0.02192 -0.09034 D27 -0.01378 0.00016 0.00042 0.00157 0.00199 -0.01179 D28 3.13729 0.00004 0.00064 -0.00340 -0.00276 3.13453 D29 3.12806 0.00005 -0.00012 0.00732 0.00720 3.13527 D30 -0.00406 -0.00007 0.00010 0.00235 0.00246 -0.00160 D31 0.91887 0.00015 0.00223 0.00765 0.00988 0.92874 D32 -3.08552 -0.00030 0.00028 -0.00021 0.00008 -3.08544 D33 -1.11293 -0.00030 0.00161 -0.00057 0.00105 -1.11188 D34 -2.22753 0.00024 0.00292 0.01580 0.01871 -2.20882 D35 0.05127 -0.00020 0.00097 0.00794 0.00891 0.06018 D36 2.02386 -0.00021 0.00230 0.00759 0.00989 2.03375 D37 -0.00125 -0.00005 0.00057 -0.00016 0.00040 -0.00085 D38 3.13683 0.00009 0.00004 0.00530 0.00534 -3.14101 D39 -3.13735 -0.00017 -0.00021 -0.00949 -0.00969 3.13614 D40 0.00073 -0.00002 -0.00073 -0.00402 -0.00475 -0.00402 D41 -0.90666 -0.00014 -0.00172 -0.00232 -0.00401 -0.91067 D42 2.27336 -0.00012 -0.00142 -0.01011 -0.01150 2.26186 D43 3.10252 0.00015 -0.00013 0.00414 0.00399 3.10651 D44 -0.00065 0.00017 0.00017 -0.00366 -0.00350 -0.00415 D45 1.09519 -0.00015 -0.00064 0.00120 0.00053 1.09572 D46 -2.00798 -0.00013 -0.00034 -0.00660 -0.00696 -2.01494 D47 1.10767 -0.00051 0.00121 0.00291 0.00413 1.11181 D48 -0.93211 0.00006 0.00168 0.00492 0.00659 -0.92552 D49 -3.06973 -0.00023 0.00199 0.00373 0.00571 -3.06402 D50 -0.06297 0.00043 -0.00214 -0.00316 -0.00532 -0.06829 D51 1.88668 -0.00108 -0.00256 -0.02075 -0.02327 1.86341 Item Value Threshold Converged? Maximum Force 0.003330 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.048221 0.001800 NO RMS Displacement 0.011652 0.001200 NO Predicted change in Energy=-1.168502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353440 0.918394 1.625902 2 6 0 -0.395499 -0.491502 1.133583 3 6 0 0.918389 -0.880477 0.509226 4 6 0 1.433569 0.149461 -0.427852 5 6 0 0.444802 1.299995 -0.612746 6 6 0 0.071943 1.838625 0.744832 7 1 0 -0.696070 1.127794 2.632513 8 1 0 -0.750648 -1.210757 1.894502 9 1 0 0.761504 2.065528 -1.346541 10 1 0 0.134789 2.901500 0.924520 11 6 0 2.612203 0.114648 -1.049263 12 6 0 1.528029 -2.036994 0.783674 13 1 0 1.137978 -2.770447 1.473730 14 1 0 2.467396 -2.334895 0.340304 15 1 0 3.328520 -0.686769 -0.929132 16 1 0 2.951931 0.886916 -1.725791 17 16 0 -1.581729 -0.438705 -0.330138 18 8 0 -0.729100 0.719219 -1.226184 19 8 0 -2.840388 0.082190 0.179529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493973 0.000000 3 C 2.469909 1.505797 0.000000 4 C 2.828881 2.488856 1.484688 0.000000 5 C 2.407147 2.639173 2.497512 1.528259 0.000000 6 C 1.343153 2.408136 2.857533 2.466270 1.507370 7 H 1.083748 2.226938 3.338859 3.854651 3.444263 8 H 2.182477 1.105648 2.194028 3.466169 3.744232 9 H 3.375565 3.745407 3.485316 2.228671 1.106705 10 H 2.159401 3.440548 3.884565 3.330083 2.241452 11 C 4.074009 3.765436 2.507622 1.332869 2.508630 12 C 3.603275 2.492176 1.335857 2.501460 3.776091 13 H 3.981838 2.767823 2.133184 3.497035 4.626271 14 H 4.493748 3.496221 2.131499 2.798372 4.267507 15 H 4.760418 4.261601 2.813384 2.131056 3.516129 16 H 4.707474 4.613171 3.500610 2.129297 2.774022 17 S 2.678901 1.884783 2.674002 3.073681 2.685103 18 O 2.883607 2.673132 2.878350 2.374678 1.446255 19 O 2.996022 2.686415 3.894077 4.317424 3.592106 6 7 8 9 10 6 C 0.000000 7 H 2.158347 0.000000 8 H 3.361120 2.452847 0.000000 9 H 2.213780 4.340131 4.850259 0.000000 10 H 1.079787 2.598769 4.316888 2.499868 0.000000 11 C 3.555812 5.052386 4.661675 2.705437 4.218997 12 C 4.140304 4.287273 2.666266 4.685730 5.133193 13 H 4.786572 4.461255 2.485275 5.610911 5.786104 14 H 4.829090 5.220341 3.746335 5.011909 5.762134 15 H 4.448041 5.672326 4.988696 3.786679 5.148943 16 H 3.912041 5.688651 5.587114 2.516133 4.361076 17 S 3.012711 3.466354 2.497155 3.577010 3.959491 18 O 2.404089 3.880408 3.669326 2.012196 3.183422 19 O 3.447652 3.421771 2.996642 4.385903 4.165957 11 12 13 14 15 11 C 0.000000 12 C 3.027318 0.000000 13 H 4.106411 1.079940 0.000000 14 H 2.819952 1.080617 1.800476 0.000000 15 H 1.081578 2.828176 3.861856 2.251515 0.000000 16 H 1.081436 4.107817 5.186875 3.857926 1.803599 17 S 4.290968 3.669564 4.010956 4.521111 4.952866 18 O 3.400164 4.090339 4.790959 4.690318 4.304570 19 O 5.589431 4.892750 5.063585 5.834443 6.314733 16 17 18 19 16 H 0.000000 17 S 4.925362 0.000000 18 O 3.718564 1.694304 0.000000 19 O 6.150511 1.454412 2.615220 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 0.540999 -0.080081 1.718489 2 6 0 0.331655 0.978606 0.685382 3 6 0 -1.077244 0.939010 0.155417 4 6 0 -1.522416 -0.436187 -0.183633 5 6 0 -0.398561 -1.458326 -0.017028 6 6 0 0.173558 -1.324416 1.371104 7 1 0 1.002778 0.195933 2.659279 8 1 0 0.647915 1.984327 1.018492 9 1 0 -0.667700 -2.490427 -0.312204 10 1 0 0.282851 -2.207673 1.982538 11 6 0 -2.746355 -0.780221 -0.583826 12 6 0 -1.820182 2.039825 0.011324 13 1 0 -1.478215 3.031046 0.269800 14 1 0 -2.830073 2.030599 -0.373082 15 1 0 -3.557162 -0.074492 -0.703621 16 1 0 -3.031854 -1.795872 -0.821411 17 16 0 1.371250 0.410984 -0.780720 18 8 0 0.616120 -1.092523 -0.980493 19 8 0 2.734222 0.277718 -0.290963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6643270 0.9779089 0.8643199 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 351.2321208831 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001259 0.000686 -0.000050 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) = -0.340462653423E-01 A.U. after 14 cycles NFock= 13 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 -0.000536732 -0.000054259 -0.000177223 2 6 -0.000534493 -0.000191434 0.000647130 3 6 -0.000109288 -0.000586840 -0.000323018 4 6 0.000861060 -0.000195725 0.000177592 5 6 -0.000493271 0.000513625 0.000189873 6 6 -0.000016099 0.000107326 0.000267209 7 1 0.000040366 -0.000047293 0.000022162 8 1 -0.000297939 0.000376384 -0.000555361 9 1 0.000385010 0.000507326 -0.000481301 10 1 0.000109467 0.000080088 -0.000018614 11 6 0.000378535 0.000046981 0.000057385 12 6 -0.000069938 -0.000333343 -0.000236556 13 1 0.000083494 0.000069885 0.000009137 14 1 0.000070904 -0.000002130 0.000036921 15 1 -0.000008623 -0.000025645 -0.000029848 16 1 -0.000048450 -0.000047839 -0.000082846 17 16 0.002483943 -0.001101981 0.001095890 18 8 -0.001007069 0.000153950 -0.000914765 19 8 -0.001290878 0.000730923 0.000316233 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483943 RMS 0.000550500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001489732 RMS 0.000314335 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.23D-04 DEPred=-1.17D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 1.8631D+00 2.2943D-01 Trust test= 1.05D+00 RLast= 7.65D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00682 0.01114 0.01213 0.01326 0.01734 Eigenvalues --- 0.01918 0.02048 0.02935 0.02953 0.02963 Eigenvalues --- 0.02996 0.03930 0.04995 0.05266 0.06542 Eigenvalues --- 0.07471 0.07907 0.09790 0.10491 0.11401 Eigenvalues --- 0.14350 0.15686 0.15973 0.15999 0.16000 Eigenvalues --- 0.16002 0.16019 0.17381 0.18622 0.21053 Eigenvalues --- 0.23246 0.25024 0.25066 0.28561 0.29069 Eigenvalues --- 0.30543 0.31647 0.32490 0.32685 0.33529 Eigenvalues --- 0.35616 0.35760 0.35879 0.35918 0.36006 Eigenvalues --- 0.36058 0.42730 0.54235 0.58457 0.61523 Eigenvalues --- 0.94710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.98036530D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06508 -0.06508 Iteration 1 RMS(Cart)= 0.00804127 RMS(Int)= 0.00001880 Iteration 2 RMS(Cart)= 0.00002761 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82320 0.00002 0.00025 0.00060 0.00085 2.82405 R2 2.53819 0.00033 -0.00005 -0.00040 -0.00046 2.53773 R3 2.04799 0.00000 -0.00010 -0.00029 -0.00039 2.04760 R4 2.84554 0.00067 0.00014 0.00146 0.00160 2.84714 R5 2.08937 -0.00053 0.00009 -0.00114 -0.00106 2.08831 R6 3.56172 -0.00125 0.00019 -0.01102 -0.01083 3.55089 R7 2.80565 0.00056 -0.00006 0.00085 0.00079 2.80644 R8 2.52440 0.00023 -0.00012 0.00007 -0.00005 2.52436 R9 2.88799 0.00109 0.00026 0.00227 0.00253 2.89052 R10 2.51876 0.00031 -0.00013 -0.00012 -0.00026 2.51850 R11 2.84852 0.00036 0.00029 0.00008 0.00037 2.84889 R12 2.09137 0.00078 0.00010 0.00178 0.00188 2.09325 R13 2.73303 0.00083 0.00020 0.00121 0.00141 2.73443 R14 2.04050 0.00008 -0.00004 -0.00004 -0.00008 2.04042 R15 2.04389 0.00001 -0.00003 -0.00005 -0.00008 2.04380 R16 2.04362 0.00000 -0.00002 -0.00005 -0.00007 2.04355 R17 2.04079 -0.00007 -0.00004 -0.00024 -0.00029 2.04050 R18 2.04207 0.00005 0.00000 0.00016 0.00016 2.04223 R19 3.20177 0.00038 0.00088 0.00325 0.00414 3.20591 R20 2.74844 0.00149 -0.00001 0.00155 0.00153 2.74998 A1 2.02564 0.00013 -0.00009 0.00075 0.00066 2.02630 A2 2.07091 -0.00010 -0.00019 -0.00103 -0.00122 2.06969 A3 2.18588 -0.00002 0.00028 0.00033 0.00061 2.18650 A4 1.93462 0.00022 -0.00025 0.00233 0.00207 1.93670 A5 1.97814 0.00004 -0.00028 0.00015 -0.00014 1.97800 A6 1.82059 -0.00013 0.00039 -0.00056 -0.00017 1.82042 A7 1.97968 0.00015 -0.00026 0.00186 0.00160 1.98129 A8 1.80739 -0.00015 0.00004 -0.00220 -0.00216 1.80523 A9 1.92893 -0.00017 0.00047 -0.00211 -0.00164 1.92729 A10 1.96630 -0.00003 -0.00002 -0.00034 -0.00039 1.96591 A11 2.13727 0.00017 -0.00001 0.00052 0.00052 2.13779 A12 2.17960 -0.00014 0.00004 -0.00018 -0.00013 2.17947 A13 1.95423 -0.00008 0.00000 -0.00030 -0.00033 1.95390 A14 2.19319 -0.00004 -0.00009 -0.00008 -0.00016 2.19303 A15 2.13575 0.00011 0.00010 0.00038 0.00049 2.13625 A16 1.89662 -0.00006 -0.00048 -0.00292 -0.00341 1.89321 A17 1.99965 -0.00005 0.00004 -0.00087 -0.00082 1.99882 A18 1.84850 -0.00006 0.00019 0.00146 0.00165 1.85015 A19 2.00509 0.00008 -0.00018 0.00026 0.00007 2.00516 A20 1.90152 -0.00004 0.00061 0.00058 0.00119 1.90271 A21 1.80166 0.00012 -0.00006 0.00204 0.00197 1.80363 A22 2.00899 0.00006 0.00004 0.00008 0.00012 2.00912 A23 2.19404 0.00004 0.00015 0.00077 0.00092 2.19496 A24 2.07969 -0.00010 -0.00018 -0.00081 -0.00099 2.07870 A25 2.15702 0.00001 -0.00001 0.00002 0.00001 2.15703 A26 2.15412 -0.00001 -0.00003 -0.00017 -0.00020 2.15392 A27 1.97204 0.00000 0.00004 0.00016 0.00020 1.97224 A28 2.15847 0.00002 0.00006 0.00026 0.00032 2.15879 A29 2.15446 0.00001 -0.00006 -0.00009 -0.00015 2.15431 A30 1.97024 -0.00003 0.00000 -0.00018 -0.00018 1.97006 A31 1.68417 0.00081 0.00005 0.00274 0.00279 1.68696 A32 1.85725 0.00005 -0.00084 0.00188 0.00104 1.85829 A33 1.95634 -0.00046 -0.00090 -0.00474 -0.00564 1.95070 A34 2.04721 -0.00072 -0.00042 -0.00275 -0.00318 2.04403 D1 0.89111 -0.00017 0.00042 -0.00327 -0.00286 0.88826 D2 3.14044 0.00025 -0.00039 0.00142 0.00102 3.14146 D3 -1.04365 -0.00002 0.00027 -0.00144 -0.00116 -1.04481 D4 -2.28999 -0.00011 0.00046 -0.00171 -0.00125 -2.29124 D5 -0.04067 0.00031 -0.00035 0.00298 0.00263 -0.03804 D6 2.05843 0.00004 0.00032 0.00012 0.00044 2.05887 D7 -0.00130 0.00014 -0.00018 0.00102 0.00084 -0.00046 D8 3.10702 0.00011 0.00034 0.00235 0.00270 3.10972 D9 -3.10044 0.00008 -0.00021 -0.00062 -0.00083 -3.10127 D10 0.00788 0.00005 0.00031 0.00071 0.00102 0.00890 D11 -0.81172 0.00031 -0.00002 0.01023 0.01022 -0.80150 D12 2.33473 0.00023 0.00028 0.01074 0.01103 2.34576 D13 -3.06021 -0.00006 0.00081 0.00646 0.00726 -3.05295 D14 0.08624 -0.00014 0.00111 0.00697 0.00808 0.09432 D15 1.13154 0.00016 0.00035 0.00944 0.00978 1.14132 D16 -2.00520 0.00009 0.00065 0.00995 0.01060 -1.99460 D17 1.00905 -0.00001 0.00006 0.00124 0.00130 1.01035 D18 -1.00414 0.00016 0.00123 0.00480 0.00603 -0.99811 D19 -1.01655 -0.00014 0.00016 -0.00023 -0.00006 -1.01661 D20 -3.02974 0.00004 0.00133 0.00333 0.00467 -3.02507 D21 3.14086 -0.00013 0.00020 -0.00005 0.00015 3.14101 D22 1.12766 0.00004 0.00137 0.00351 0.00488 1.13255 D23 -0.08115 -0.00024 -0.00052 -0.01261 -0.01312 -0.09427 D24 3.05625 -0.00016 -0.00112 -0.01086 -0.01198 3.04427 D25 3.05545 -0.00016 -0.00083 -0.01313 -0.01396 3.04149 D26 -0.09034 -0.00008 -0.00143 -0.01139 -0.01282 -0.10315 D27 -0.01179 -0.00002 0.00013 -0.00164 -0.00151 -0.01330 D28 3.13453 0.00010 -0.00018 0.00109 0.00091 3.13544 D29 3.13527 -0.00011 0.00047 -0.00106 -0.00059 3.13467 D30 -0.00160 0.00001 0.00016 0.00167 0.00183 0.00023 D31 0.92874 -0.00001 0.00064 0.00917 0.00981 0.93855 D32 -3.08544 0.00001 0.00000 0.00624 0.00624 -3.07920 D33 -1.11188 0.00009 0.00007 0.00916 0.00923 -1.10264 D34 -2.20882 -0.00008 0.00122 0.00749 0.00871 -2.20011 D35 0.06018 -0.00006 0.00058 0.00456 0.00514 0.06532 D36 2.03375 0.00002 0.00064 0.00749 0.00813 2.04188 D37 -0.00085 -0.00001 0.00003 -0.00069 -0.00066 -0.00151 D38 -3.14101 -0.00013 0.00035 -0.00370 -0.00335 3.13882 D39 3.13614 0.00007 -0.00063 0.00122 0.00059 3.13673 D40 -0.00402 -0.00005 -0.00031 -0.00179 -0.00210 -0.00612 D41 -0.91067 0.00000 -0.00026 -0.00263 -0.00288 -0.91355 D42 2.26186 0.00003 -0.00075 -0.00390 -0.00464 2.25722 D43 3.10651 0.00006 0.00026 0.00094 0.00120 3.10772 D44 -0.00415 0.00008 -0.00023 -0.00033 -0.00055 -0.00470 D45 1.09572 -0.00012 0.00003 -0.00215 -0.00212 1.09360 D46 -2.01494 -0.00009 -0.00045 -0.00342 -0.00388 -2.01881 D47 1.11181 -0.00001 0.00027 0.00031 0.00057 1.11237 D48 -0.92552 0.00011 0.00043 0.00266 0.00308 -0.92243 D49 -3.06402 -0.00004 0.00037 0.00094 0.00130 -3.06272 D50 -0.06829 -0.00001 -0.00035 -0.00253 -0.00287 -0.07116 D51 1.86341 0.00030 -0.00151 -0.00043 -0.00195 1.86146 Item Value Threshold Converged? Maximum Force 0.001490 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.026224 0.001800 NO RMS Displacement 0.008041 0.001200 NO Predicted change in Energy=-2.678802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352771 0.921917 1.624129 2 6 0 -0.394090 -0.490277 1.136999 3 6 0 0.917626 -0.882074 0.507817 4 6 0 1.434857 0.150603 -0.425773 5 6 0 0.441138 1.297588 -0.617131 6 6 0 0.070320 1.839743 0.739821 7 1 0 -0.693051 1.133200 2.630922 8 1 0 -0.748310 -1.206415 1.900473 9 1 0 0.757420 2.061837 -1.353943 10 1 0 0.134662 2.903077 0.915976 11 6 0 2.617301 0.120316 -1.039850 12 6 0 1.523057 -2.042558 0.774607 13 1 0 1.132418 -2.777721 1.462269 14 1 0 2.460763 -2.341378 0.328147 15 1 0 3.335932 -0.678283 -0.915255 16 1 0 2.957002 0.892746 -1.716146 17 16 0 -1.580376 -0.444377 -0.319521 18 8 0 -0.732494 0.711054 -1.227354 19 8 0 -2.837223 0.084725 0.188479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494422 0.000000 3 C 2.472741 1.506643 0.000000 4 C 2.827126 2.489585 1.485107 0.000000 5 C 2.407212 2.640273 2.498695 1.529598 0.000000 6 C 1.342911 2.408822 2.860077 2.464501 1.507567 7 H 1.083542 2.226402 3.341136 3.851867 3.444309 8 H 2.182342 1.105088 2.195457 3.466864 3.744750 9 H 3.376515 3.747539 3.486894 2.230074 1.107701 10 H 2.159644 3.441407 3.886771 3.326696 2.240968 11 C 4.069481 3.765629 2.507778 1.332734 2.510049 12 C 3.609506 2.493262 1.335831 2.501729 3.776779 13 H 3.989901 2.769192 2.133212 3.497322 4.627085 14 H 4.499404 3.497284 2.131459 2.798365 4.267846 15 H 4.755591 4.261473 2.813337 2.130899 3.517496 16 H 4.702434 4.613350 3.500721 2.129028 2.775122 17 S 2.674238 1.879051 2.667599 3.075211 2.685057 18 O 2.884373 2.673552 2.876069 2.377824 1.446999 19 O 2.989061 2.683136 3.890446 4.316517 3.587157 6 7 8 9 10 6 C 0.000000 7 H 2.158287 0.000000 8 H 3.361004 2.451614 0.000000 9 H 2.214787 4.341127 4.851795 0.000000 10 H 1.079745 2.599733 4.317036 2.499608 0.000000 11 C 3.551165 5.045684 4.661872 2.706901 4.210998 12 C 4.145349 4.294471 2.669423 4.686467 5.138767 13 H 4.792803 4.471397 2.489611 5.611862 5.793567 14 H 4.833784 5.227046 3.749467 5.011896 5.767199 15 H 4.443417 5.664764 4.988816 3.788064 5.140785 16 H 3.906599 5.681347 5.587106 2.517166 4.351448 17 S 3.010682 3.461389 2.490264 3.580004 3.958946 18 O 2.405874 3.881502 3.668821 2.015064 3.186029 19 O 3.440621 3.415011 2.993580 4.382864 4.159862 11 12 13 14 15 11 C 0.000000 12 C 3.027811 0.000000 13 H 4.106591 1.079789 0.000000 14 H 2.820612 1.080699 1.800313 0.000000 15 H 1.081534 2.829027 3.862089 2.253409 0.000000 16 H 1.081398 4.108047 5.186883 3.858101 1.803648 17 S 4.296306 3.658223 3.997315 4.510974 4.957792 18 O 3.406648 4.083838 4.783673 4.683355 4.310424 19 O 5.591233 4.886811 5.057093 5.828734 6.317298 16 17 18 19 16 H 0.000000 17 S 4.932166 0.000000 18 O 3.726165 1.696492 0.000000 19 O 6.152523 1.455224 2.612807 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 0.543647 -0.099109 1.715501 2 6 0 0.334455 0.971326 0.693882 3 6 0 -1.074225 0.939481 0.160422 4 6 0 -1.524666 -0.433455 -0.182639 5 6 0 -0.399269 -1.458532 -0.033083 6 6 0 0.174132 -1.339137 1.356059 7 1 0 1.005780 0.167509 2.658587 8 1 0 0.653560 1.972160 1.036988 9 1 0 -0.671528 -2.488014 -0.338114 10 1 0 0.280627 -2.228863 1.958467 11 6 0 -2.752566 -0.773082 -0.573913 12 6 0 -1.811888 2.043774 0.016076 13 1 0 -1.466923 3.032950 0.277751 14 1 0 -2.821286 2.039305 -0.369936 15 1 0 -3.563306 -0.065439 -0.681884 16 1 0 -3.040908 -1.786432 -0.817638 17 16 0 1.369750 0.420482 -0.774304 18 8 0 0.613767 -1.082095 -0.995298 19 8 0 2.732515 0.272286 -0.285849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6659231 0.9793067 0.8641866 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 351.2612675655 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004067 -0.000477 0.000836 Ang= -0.48 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) = -0.340768271104E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 -0.000169172 -0.000267540 0.000119113 2 6 0.000354376 0.000010796 0.000774616 3 6 -0.000007242 -0.000095566 0.000038682 4 6 -0.000028211 -0.000123434 -0.000066869 5 6 -0.000197454 0.000019151 -0.000076245 6 6 -0.000035028 0.000165423 -0.000064566 7 1 -0.000005030 0.000036820 0.000116798 8 1 -0.000088789 0.000106725 -0.000127527 9 1 0.000047388 0.000018375 -0.000179788 10 1 0.000002847 0.000111613 0.000046445 11 6 0.000269065 0.000013141 -0.000093026 12 6 -0.000024182 -0.000126171 -0.000120796 13 1 0.000014333 0.000005492 0.000020018 14 1 0.000011195 -0.000025492 -0.000028407 15 1 0.000044464 0.000001626 0.000025210 16 1 0.000019361 0.000010849 -0.000024399 17 16 0.000880489 -0.000537717 -0.000463330 18 8 -0.000090666 0.000236358 -0.000061706 19 8 -0.000997741 0.000439552 0.000165777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997741 RMS 0.000255834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001079415 RMS 0.000148428 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= -3.06D-05 DEPred=-2.68D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-02 DXNew= 1.8631D+00 1.3654D-01 Trust test= 1.14D+00 RLast= 4.55D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00585 0.01093 0.01187 0.01328 0.01763 Eigenvalues --- 0.01895 0.02080 0.02947 0.02949 0.02954 Eigenvalues --- 0.03009 0.03983 0.04790 0.05212 0.06522 Eigenvalues --- 0.07499 0.07860 0.09851 0.10519 0.11547 Eigenvalues --- 0.14163 0.15914 0.15989 0.16000 0.16002 Eigenvalues --- 0.16013 0.16050 0.16988 0.19971 0.21715 Eigenvalues --- 0.23528 0.25008 0.25094 0.28684 0.29092 Eigenvalues --- 0.30299 0.31685 0.32492 0.32731 0.33325 Eigenvalues --- 0.35679 0.35760 0.35878 0.35909 0.36006 Eigenvalues --- 0.36109 0.42704 0.53681 0.58475 0.61222 Eigenvalues --- 0.92700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.17512474D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15205 -0.12086 -0.03119 Iteration 1 RMS(Cart)= 0.00481199 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82405 -0.00003 0.00025 -0.00023 0.00001 2.82406 R2 2.53773 0.00034 -0.00010 0.00063 0.00054 2.53827 R3 2.04760 0.00012 -0.00011 0.00039 0.00028 2.04788 R4 2.84714 0.00022 0.00031 0.00051 0.00082 2.84796 R5 2.08831 -0.00013 -0.00012 -0.00058 -0.00070 2.08762 R6 3.55089 0.00039 -0.00155 0.00358 0.00202 3.55291 R7 2.80644 0.00023 0.00009 0.00070 0.00079 2.80724 R8 2.52436 0.00010 -0.00006 0.00015 0.00009 2.52444 R9 2.89052 0.00030 0.00051 0.00121 0.00172 2.89224 R10 2.51850 0.00034 -0.00010 0.00058 0.00047 2.51898 R11 2.84889 0.00027 0.00020 0.00067 0.00086 2.84975 R12 2.09325 0.00015 0.00033 0.00053 0.00086 2.09412 R13 2.73443 -0.00004 0.00031 -0.00045 -0.00014 2.73429 R14 2.04042 0.00012 -0.00003 0.00036 0.00033 2.04075 R15 2.04380 0.00003 -0.00003 0.00009 0.00006 2.04387 R16 2.04355 0.00003 -0.00002 0.00008 0.00006 2.04360 R17 2.04050 0.00000 -0.00006 0.00000 -0.00006 2.04044 R18 2.04223 0.00003 0.00002 0.00008 0.00010 2.04233 R19 3.20591 0.00006 0.00105 -0.00023 0.00082 3.20673 R20 2.74998 0.00108 0.00023 0.00128 0.00151 2.75149 A1 2.02630 -0.00004 0.00006 0.00017 0.00023 2.02653 A2 2.06969 0.00004 -0.00028 0.00015 -0.00013 2.06956 A3 2.18650 0.00000 0.00023 -0.00032 -0.00009 2.18641 A4 1.93670 0.00014 0.00020 0.00174 0.00194 1.93864 A5 1.97800 -0.00004 -0.00016 0.00061 0.00045 1.97845 A6 1.82042 -0.00001 0.00016 -0.00003 0.00013 1.82055 A7 1.98129 0.00006 0.00012 0.00143 0.00154 1.98283 A8 1.80523 -0.00020 -0.00031 -0.00325 -0.00355 1.80168 A9 1.92729 0.00003 -0.00002 -0.00106 -0.00108 1.92620 A10 1.96591 0.00001 -0.00007 -0.00009 -0.00017 1.96574 A11 2.13779 0.00005 0.00007 0.00033 0.00040 2.13819 A12 2.17947 -0.00006 0.00000 -0.00026 -0.00026 2.17922 A13 1.95390 -0.00003 -0.00005 0.00008 0.00002 1.95392 A14 2.19303 0.00001 -0.00007 -0.00007 -0.00014 2.19289 A15 2.13625 0.00002 0.00012 -0.00001 0.00011 2.13636 A16 1.89321 0.00001 -0.00075 0.00022 -0.00053 1.89268 A17 1.99882 -0.00004 -0.00011 -0.00065 -0.00076 1.99807 A18 1.85015 -0.00004 0.00034 0.00038 0.00072 1.85086 A19 2.00516 0.00007 -0.00008 0.00096 0.00088 2.00604 A20 1.90271 0.00004 0.00047 -0.00031 0.00017 1.90288 A21 1.80363 -0.00005 0.00027 -0.00067 -0.00040 1.80323 A22 2.00912 0.00001 0.00004 0.00022 0.00025 2.00937 A23 2.19496 -0.00003 0.00021 -0.00033 -0.00012 2.19483 A24 2.07870 0.00002 -0.00024 0.00014 -0.00009 2.07860 A25 2.15703 0.00001 0.00000 0.00004 0.00003 2.15706 A26 2.15392 0.00001 -0.00004 0.00007 0.00002 2.15394 A27 1.97224 -0.00002 0.00005 -0.00010 -0.00005 1.97218 A28 2.15879 0.00000 0.00008 -0.00002 0.00005 2.15885 A29 2.15431 0.00001 -0.00005 0.00006 0.00001 2.15432 A30 1.97006 -0.00001 -0.00003 -0.00004 -0.00006 1.97000 A31 1.68696 0.00008 0.00045 0.00065 0.00110 1.68806 A32 1.85829 0.00025 -0.00025 0.00073 0.00048 1.85878 A33 1.95070 -0.00015 -0.00129 -0.00121 -0.00249 1.94820 A34 2.04403 -0.00002 -0.00069 -0.00037 -0.00106 2.04297 D1 0.88826 -0.00007 -0.00023 -0.00114 -0.00138 0.88688 D2 3.14146 0.00010 -0.00003 0.00285 0.00282 -3.13891 D3 -1.04481 0.00010 -0.00004 0.00187 0.00183 -1.04298 D4 -2.29124 -0.00007 0.00003 -0.00125 -0.00122 -2.29246 D5 -0.03804 0.00010 0.00023 0.00275 0.00298 -0.03507 D6 2.05887 0.00010 0.00022 0.00177 0.00199 2.06086 D7 -0.00046 0.00003 0.00004 -0.00075 -0.00071 -0.00117 D8 3.10972 0.00003 0.00057 0.00011 0.00069 3.11041 D9 -3.10127 0.00003 -0.00023 -0.00065 -0.00088 -3.10216 D10 0.00890 0.00003 0.00030 0.00021 0.00052 0.00942 D11 -0.80150 0.00007 0.00155 0.00353 0.00507 -0.79643 D12 2.34576 0.00009 0.00181 0.00690 0.00872 2.35448 D13 -3.05295 -0.00005 0.00149 -0.00004 0.00145 -3.05150 D14 0.09432 -0.00003 0.00176 0.00333 0.00509 0.09940 D15 1.14132 0.00002 0.00165 0.00256 0.00422 1.14553 D16 -1.99460 0.00003 0.00192 0.00594 0.00786 -1.98675 D17 1.01035 0.00001 0.00022 -0.00173 -0.00151 1.00885 D18 -0.99811 0.00008 0.00151 -0.00088 0.00063 -0.99748 D19 -1.01661 -0.00007 0.00007 -0.00234 -0.00227 -1.01888 D20 -3.02507 0.00000 0.00135 -0.00149 -0.00014 -3.02521 D21 3.14101 -0.00003 0.00012 -0.00158 -0.00147 3.13955 D22 1.13255 0.00004 0.00140 -0.00073 0.00067 1.13322 D23 -0.09427 -0.00009 -0.00224 -0.00349 -0.00574 -0.10001 D24 3.04427 -0.00010 -0.00236 -0.00506 -0.00742 3.03686 D25 3.04149 -0.00011 -0.00252 -0.00696 -0.00948 3.03201 D26 -0.10315 -0.00012 -0.00263 -0.00852 -0.01116 -0.11431 D27 -0.01330 -0.00003 -0.00017 -0.00272 -0.00288 -0.01619 D28 3.13544 -0.00003 0.00005 -0.00275 -0.00270 3.13274 D29 3.13467 -0.00001 0.00013 0.00108 0.00121 3.13588 D30 0.00023 -0.00001 0.00035 0.00104 0.00140 0.00162 D31 0.93855 -0.00003 0.00180 0.00108 0.00288 0.94143 D32 -3.07920 0.00005 0.00095 0.00205 0.00301 -3.07620 D33 -1.10264 -0.00006 0.00144 0.00114 0.00258 -1.10007 D34 -2.20011 -0.00002 0.00191 0.00259 0.00450 -2.19561 D35 0.06532 0.00005 0.00106 0.00356 0.00462 0.06995 D36 2.04188 -0.00006 0.00155 0.00265 0.00420 2.04608 D37 -0.00151 -0.00003 -0.00009 -0.00032 -0.00041 -0.00192 D38 3.13882 0.00000 -0.00034 0.00071 0.00037 3.13919 D39 3.13673 -0.00004 -0.00021 -0.00205 -0.00226 3.13448 D40 -0.00612 -0.00001 -0.00047 -0.00101 -0.00148 -0.00760 D41 -0.91355 0.00003 -0.00056 0.00132 0.00077 -0.91278 D42 2.25722 0.00003 -0.00106 0.00053 -0.00053 2.25669 D43 3.10772 0.00002 0.00031 0.00124 0.00155 3.10927 D44 -0.00470 0.00001 -0.00019 0.00045 0.00025 -0.00445 D45 1.09360 0.00002 -0.00031 0.00172 0.00141 1.09502 D46 -2.01881 0.00001 -0.00081 0.00092 0.00012 -2.01870 D47 1.11237 0.00004 0.00021 -0.00157 -0.00136 1.11102 D48 -0.92243 0.00002 0.00067 -0.00187 -0.00120 -0.92363 D49 -3.06272 -0.00005 0.00038 -0.00246 -0.00208 -3.06480 D50 -0.07116 0.00003 -0.00060 0.00212 0.00151 -0.06965 D51 1.86146 0.00029 -0.00102 0.00290 0.00188 1.86334 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.018523 0.001800 NO RMS Displacement 0.004812 0.001200 NO Predicted change in Energy=-6.577664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351746 0.924748 1.624874 2 6 0 -0.391876 -0.488739 1.141382 3 6 0 0.918074 -0.882505 0.508727 4 6 0 1.435351 0.150751 -0.424865 5 6 0 0.439447 1.296612 -0.618862 6 6 0 0.068778 1.841321 0.737615 7 1 0 -0.690702 1.137985 2.631861 8 1 0 -0.746459 -1.203181 1.905744 9 1 0 0.755227 2.059244 -1.358247 10 1 0 0.132383 2.905240 0.911557 11 6 0 2.619943 0.122818 -1.035446 12 6 0 1.520108 -2.046213 0.769315 13 1 0 1.129374 -2.782190 1.456001 14 1 0 2.455066 -2.347059 0.318346 15 1 0 3.340509 -0.673534 -0.907391 16 1 0 2.959799 0.895457 -1.711473 17 16 0 -1.578558 -0.447741 -0.316341 18 8 0 -0.733864 0.708019 -1.227535 19 8 0 -2.836677 0.082692 0.189408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494430 0.000000 3 C 2.474751 1.507075 0.000000 4 C 2.827404 2.490148 1.485526 0.000000 5 C 2.408033 2.641408 2.499818 1.530509 0.000000 6 C 1.343196 2.409234 2.862328 2.465139 1.508023 7 H 1.083690 2.226445 3.343388 3.852052 3.445229 8 H 2.182377 1.104720 2.196625 3.467732 3.745527 9 H 3.378089 3.749161 3.487979 2.230721 1.108158 10 H 2.159989 3.441913 3.889293 3.327306 2.241463 11 C 4.068333 3.766117 2.508287 1.332984 2.511154 12 C 3.614198 2.493961 1.335877 2.501979 3.777478 13 H 3.995450 2.770037 2.133255 3.497630 4.627924 14 H 4.504435 3.497974 2.131551 2.798435 4.268187 15 H 4.753905 4.261727 2.813760 2.131174 3.518648 16 H 4.700894 4.613947 3.501297 2.129293 2.776130 17 S 2.675278 1.880121 2.665133 3.074674 2.684517 18 O 2.886040 2.675997 2.876330 2.379144 1.446922 19 O 2.990737 2.685115 3.889952 4.316502 3.586069 6 7 8 9 10 6 C 0.000000 7 H 2.158625 0.000000 8 H 3.361269 2.451819 0.000000 9 H 2.216155 4.342856 4.853052 0.000000 10 H 1.079919 2.600021 4.317395 2.501131 0.000000 11 C 3.550415 5.043816 4.662782 2.707603 4.209591 12 C 4.149733 4.300683 2.671984 4.686826 5.144211 13 H 4.797687 4.479185 2.492847 5.612438 5.799765 14 H 4.838666 5.233904 3.752073 5.011579 5.773510 15 H 4.442383 5.662029 4.989745 3.788803 5.138898 16 H 3.905214 5.678867 5.587924 2.517798 4.349000 17 S 3.010705 3.463338 2.490129 3.580097 3.959487 18 O 2.406330 3.883513 3.670189 2.015015 3.186515 19 O 3.440200 3.418249 2.994710 4.382211 4.159759 11 12 13 14 15 11 C 0.000000 12 C 3.028447 0.000000 13 H 4.107088 1.079756 0.000000 14 H 2.821388 1.080754 1.800294 0.000000 15 H 1.081568 2.830097 3.862792 2.255466 0.000000 16 H 1.081428 4.108582 5.187334 3.858605 1.803669 17 S 4.297681 3.651780 3.990457 4.503373 4.959591 18 O 3.409895 4.080882 4.780647 4.678946 4.314127 19 O 5.592547 4.883657 5.053847 5.824334 6.319214 16 17 18 19 16 H 0.000000 17 S 4.934295 0.000000 18 O 3.729943 1.696928 0.000000 19 O 6.154110 1.456024 2.611625 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 0.543936 -0.110146 1.716467 2 6 0 0.334460 0.967349 0.702345 3 6 0 -1.073318 0.939634 0.165067 4 6 0 -1.525227 -0.431928 -0.183333 5 6 0 -0.399074 -1.458649 -0.041627 6 6 0 0.175110 -1.348163 1.348424 7 1 0 1.005665 0.150256 2.661655 8 1 0 0.655379 1.965292 1.050953 9 1 0 -0.672463 -2.486146 -0.353915 10 1 0 0.281517 -2.241899 1.945198 11 6 0 -2.755047 -0.769534 -0.571163 12 6 0 -1.807634 2.045879 0.018203 13 1 0 -1.461698 3.033938 0.282665 14 1 0 -2.815192 2.044227 -0.372760 15 1 0 -3.566360 -0.061382 -0.671567 16 1 0 -3.044593 -1.781655 -0.818670 17 16 0 1.368253 0.425570 -0.771629 18 8 0 0.613541 -1.076729 -1.002007 19 8 0 2.732266 0.271929 -0.285966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6646292 0.9796279 0.8641061 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 351.2172897076 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002348 -0.000178 0.000279 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340846498277E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019832 -0.000191856 -0.000206732 2 6 0.000385477 0.000179281 0.000142391 3 6 -0.000157053 0.000162336 -0.000016373 4 6 -0.000120426 0.000077921 -0.000014222 5 6 0.000063764 -0.000209782 0.000052349 6 6 0.000056906 -0.000162940 -0.000095558 7 1 0.000007497 0.000033684 0.000022951 8 1 0.000017320 0.000024509 -0.000019785 9 1 -0.000026833 -0.000105596 0.000057056 10 1 -0.000040127 0.000000683 0.000005194 11 6 -0.000098449 0.000060451 0.000110811 12 6 -0.000050502 0.000015793 -0.000086561 13 1 0.000002386 0.000003163 0.000033839 14 1 -0.000006788 -0.000002668 -0.000013668 15 1 -0.000005639 0.000001778 0.000007276 16 1 -0.000008875 -0.000008925 -0.000008624 17 16 0.000266603 -0.000108020 -0.000115013 18 8 0.000076679 0.000115784 0.000170521 19 8 -0.000381772 0.000114404 -0.000025854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385477 RMS 0.000118766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362579 RMS 0.000081588 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= -7.82D-06 DEPred=-6.58D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 1.8631D+00 8.0813D-02 Trust test= 1.19D+00 RLast= 2.69D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00465 0.00994 0.01181 0.01333 0.01732 Eigenvalues --- 0.01882 0.02083 0.02923 0.02949 0.02954 Eigenvalues --- 0.03016 0.03945 0.04696 0.05225 0.06617 Eigenvalues --- 0.07424 0.07808 0.10130 0.10557 0.11601 Eigenvalues --- 0.13935 0.15908 0.15990 0.16000 0.16003 Eigenvalues --- 0.16012 0.16053 0.17024 0.19798 0.21173 Eigenvalues --- 0.24437 0.25010 0.25182 0.28786 0.29156 Eigenvalues --- 0.30326 0.31815 0.32508 0.32786 0.33584 Eigenvalues --- 0.35667 0.35766 0.35884 0.35925 0.36007 Eigenvalues --- 0.36099 0.47885 0.56988 0.58533 0.68011 Eigenvalues --- 0.88694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.18487872D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28077 -0.24702 -0.06859 0.03484 Iteration 1 RMS(Cart)= 0.00362131 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82406 -0.00027 -0.00010 -0.00069 -0.00079 2.82327 R2 2.53827 -0.00013 0.00016 -0.00020 -0.00004 2.53824 R3 2.04788 0.00003 0.00012 0.00003 0.00015 2.04803 R4 2.84796 -0.00025 0.00021 -0.00074 -0.00053 2.84743 R5 2.08762 -0.00004 -0.00028 -0.00017 -0.00044 2.08717 R6 3.55291 0.00015 0.00010 0.00054 0.00064 3.55356 R7 2.80724 -0.00016 0.00028 -0.00058 -0.00030 2.80694 R8 2.52444 -0.00005 0.00009 -0.00022 -0.00013 2.52431 R9 2.89224 -0.00032 0.00043 -0.00065 -0.00022 2.89202 R10 2.51898 -0.00015 0.00019 -0.00040 -0.00020 2.51877 R11 2.84975 -0.00020 0.00010 -0.00050 -0.00040 2.84935 R12 2.09412 -0.00012 0.00025 -0.00015 0.00010 2.09422 R13 2.73429 -0.00019 -0.00010 0.00004 -0.00006 2.73422 R14 2.04075 0.00000 0.00011 0.00000 0.00011 2.04086 R15 2.04387 0.00000 0.00003 -0.00004 -0.00001 2.04386 R16 2.04360 0.00000 0.00002 -0.00004 -0.00001 2.04359 R17 2.04044 0.00002 0.00000 0.00001 0.00001 2.04045 R18 2.04233 0.00000 0.00003 -0.00002 0.00002 2.04235 R19 3.20673 -0.00008 -0.00010 0.00021 0.00010 3.20683 R20 2.75149 0.00036 0.00048 0.00039 0.00088 2.75236 A1 2.02653 0.00000 0.00013 0.00019 0.00032 2.02685 A2 2.06956 0.00003 0.00003 0.00002 0.00004 2.06961 A3 2.18641 -0.00003 -0.00015 -0.00019 -0.00035 2.18606 A4 1.93864 0.00000 0.00075 0.00056 0.00131 1.93994 A5 1.97845 0.00000 0.00027 0.00001 0.00028 1.97873 A6 1.82055 0.00003 -0.00018 0.00045 0.00027 1.82083 A7 1.98283 0.00002 0.00063 0.00000 0.00062 1.98344 A8 1.80168 -0.00004 -0.00109 -0.00127 -0.00236 1.79931 A9 1.92620 -0.00001 -0.00061 0.00017 -0.00044 1.92577 A10 1.96574 0.00002 -0.00005 0.00006 0.00001 1.96575 A11 2.13819 0.00000 0.00014 0.00003 0.00017 2.13836 A12 2.17922 -0.00001 -0.00010 -0.00010 -0.00019 2.17902 A13 1.95392 0.00001 0.00000 -0.00002 -0.00003 1.95389 A14 2.19289 0.00002 0.00001 -0.00002 -0.00002 2.19288 A15 2.13636 -0.00003 0.00000 0.00004 0.00004 2.13640 A16 1.89268 -0.00001 -0.00001 -0.00059 -0.00060 1.89208 A17 1.99807 -0.00001 -0.00026 -0.00019 -0.00045 1.99761 A18 1.85086 0.00001 0.00015 0.00078 0.00093 1.85179 A19 2.00604 0.00002 0.00035 0.00006 0.00041 2.00645 A20 1.90288 0.00002 -0.00024 -0.00001 -0.00025 1.90263 A21 1.80323 -0.00003 -0.00001 0.00008 0.00006 1.80329 A22 2.00937 0.00001 0.00005 -0.00013 -0.00008 2.00929 A23 2.19483 -0.00002 -0.00009 0.00000 -0.00009 2.19475 A24 2.07860 0.00001 0.00004 0.00012 0.00016 2.07876 A25 2.15706 -0.00001 0.00002 -0.00008 -0.00007 2.15699 A26 2.15394 0.00000 0.00001 0.00000 0.00001 2.15395 A27 1.97218 0.00001 -0.00003 0.00008 0.00005 1.97224 A28 2.15885 -0.00001 -0.00001 -0.00002 -0.00003 2.15882 A29 2.15432 0.00000 0.00003 -0.00005 -0.00002 2.15429 A30 1.97000 0.00001 -0.00002 0.00007 0.00005 1.97005 A31 1.68806 -0.00011 0.00037 -0.00025 0.00012 1.68819 A32 1.85878 0.00024 0.00062 0.00066 0.00128 1.86006 A33 1.94820 -0.00002 -0.00041 -0.00074 -0.00115 1.94706 A34 2.04297 0.00006 -0.00018 0.00000 -0.00018 2.04280 D1 0.88688 -0.00003 -0.00071 -0.00085 -0.00156 0.88532 D2 -3.13891 -0.00001 0.00104 -0.00036 0.00068 -3.13823 D3 -1.04298 0.00000 0.00033 0.00015 0.00047 -1.04251 D4 -2.29246 -0.00002 -0.00063 -0.00049 -0.00112 -2.29359 D5 -0.03507 0.00000 0.00111 0.00000 0.00112 -0.03395 D6 2.06086 0.00001 0.00040 0.00051 0.00091 2.06177 D7 -0.00117 -0.00001 -0.00008 0.00008 0.00000 -0.00117 D8 3.11041 0.00000 0.00010 -0.00038 -0.00027 3.11014 D9 -3.10216 -0.00002 -0.00016 -0.00032 -0.00049 -3.10264 D10 0.00942 -0.00001 0.00001 -0.00077 -0.00076 0.00867 D11 -0.79643 0.00003 0.00178 0.00247 0.00425 -0.79217 D12 2.35448 0.00003 0.00267 0.00327 0.00594 2.36042 D13 -3.05150 0.00002 0.00022 0.00197 0.00219 -3.04931 D14 0.09940 0.00001 0.00111 0.00277 0.00388 0.10328 D15 1.14553 0.00004 0.00133 0.00257 0.00390 1.14943 D16 -1.98675 0.00004 0.00222 0.00337 0.00559 -1.98116 D17 1.00885 0.00000 -0.00041 -0.00088 -0.00129 1.00755 D18 -0.99748 0.00000 -0.00028 -0.00016 -0.00044 -0.99793 D19 -1.01888 0.00000 -0.00072 -0.00117 -0.00189 -1.02077 D20 -3.02521 0.00001 -0.00059 -0.00045 -0.00104 -3.02625 D21 3.13955 0.00001 -0.00051 -0.00051 -0.00103 3.13852 D22 1.13322 0.00001 -0.00038 0.00020 -0.00018 1.13304 D23 -0.10001 -0.00004 -0.00178 -0.00302 -0.00480 -0.10481 D24 3.03686 -0.00005 -0.00189 -0.00410 -0.00599 3.03087 D25 3.03201 -0.00003 -0.00269 -0.00384 -0.00653 3.02548 D26 -0.11431 -0.00004 -0.00280 -0.00492 -0.00772 -0.12203 D27 -0.01619 -0.00002 -0.00093 -0.00123 -0.00216 -0.01834 D28 3.13274 -0.00001 -0.00063 -0.00084 -0.00147 3.13127 D29 3.13588 -0.00003 0.00007 -0.00033 -0.00026 3.13562 D30 0.00162 -0.00002 0.00037 0.00005 0.00042 0.00205 D31 0.94143 0.00000 0.00080 0.00212 0.00291 0.94435 D32 -3.07620 0.00001 0.00105 0.00153 0.00259 -3.07361 D33 -1.10007 -0.00002 0.00100 0.00201 0.00301 -1.09706 D34 -2.19561 0.00001 0.00091 0.00315 0.00406 -2.19155 D35 0.06995 0.00002 0.00116 0.00257 0.00373 0.07368 D36 2.04608 -0.00001 0.00111 0.00305 0.00415 2.05023 D37 -0.00192 0.00000 -0.00015 0.00039 0.00024 -0.00169 D38 3.13919 -0.00001 -0.00020 0.00008 -0.00011 3.13908 D39 3.13448 -0.00001 -0.00028 -0.00079 -0.00107 3.13341 D40 -0.00760 -0.00002 -0.00032 -0.00110 -0.00142 -0.00902 D41 -0.91278 0.00001 0.00026 -0.00038 -0.00012 -0.91291 D42 2.25669 0.00001 0.00009 0.00004 0.00013 2.25682 D43 3.10927 0.00002 0.00034 0.00035 0.00069 3.10996 D44 -0.00445 0.00002 0.00017 0.00077 0.00094 -0.00351 D45 1.09502 0.00003 0.00031 0.00022 0.00053 1.09555 D46 -2.01870 0.00002 0.00014 0.00064 0.00078 -2.01792 D47 1.11102 0.00001 -0.00051 -0.00125 -0.00176 1.10925 D48 -0.92363 0.00001 -0.00046 -0.00098 -0.00144 -0.92507 D49 -3.06480 -0.00001 -0.00074 -0.00109 -0.00183 -3.06664 D50 -0.06965 0.00001 0.00051 0.00116 0.00168 -0.06797 D51 1.86334 0.00021 0.00127 0.00157 0.00284 1.86618 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.013762 0.001800 NO RMS Displacement 0.003622 0.001200 NO Predicted change in Energy=-2.021701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350482 0.926584 1.624712 2 6 0 -0.390096 -0.487422 1.143993 3 6 0 0.917883 -0.882554 0.508780 4 6 0 1.435479 0.151010 -0.424042 5 6 0 0.438577 1.295518 -0.619979 6 6 0 0.068655 1.842084 0.735720 7 1 0 -0.688364 1.141461 2.631796 8 1 0 -0.744120 -1.200669 1.909389 9 1 0 0.753954 2.056816 -1.360992 10 1 0 0.131357 2.906388 0.907986 11 6 0 2.621594 0.124990 -1.031508 12 6 0 1.517428 -2.048412 0.765111 13 1 0 1.126748 -2.784677 1.451526 14 1 0 2.450448 -2.350672 0.311063 15 1 0 3.343237 -0.670013 -0.901208 16 1 0 2.961655 0.897795 -1.707232 17 16 0 -1.577505 -0.450209 -0.313678 18 8 0 -0.735127 0.705835 -1.226757 19 8 0 -2.837143 0.079871 0.189991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494012 0.000000 3 C 2.475285 1.506796 0.000000 4 C 2.826406 2.489790 1.485368 0.000000 5 C 2.407771 2.641433 2.499565 1.530393 0.000000 6 C 1.343176 2.409095 2.862926 2.464344 1.507812 7 H 1.083769 2.226158 3.344228 3.850955 3.444963 8 H 2.182017 1.104484 2.196624 3.467361 3.745320 9 H 3.378110 3.749259 3.487523 2.230347 1.108214 10 H 2.159974 3.441737 3.890253 3.326731 2.241420 11 C 4.065870 3.765386 2.508040 1.332877 2.510987 12 C 3.616435 2.493770 1.335808 2.501650 3.776805 13 H 3.998208 2.769978 2.133183 3.497332 4.627386 14 H 4.506806 3.497738 2.131483 2.798027 4.267220 15 H 4.751101 4.260747 2.813465 2.131034 3.518444 16 H 4.698185 4.613301 3.501051 2.129197 2.776010 17 S 2.675537 1.880460 2.662766 3.074365 2.684393 18 O 2.885751 2.676446 2.875327 2.379855 1.446888 19 O 2.993131 2.687002 3.889487 4.317106 3.586669 6 7 8 9 10 6 C 0.000000 7 H 2.158484 0.000000 8 H 3.361019 2.451643 0.000000 9 H 2.216291 4.342869 4.852919 0.000000 10 H 1.079976 2.599698 4.317080 2.501532 0.000000 11 C 3.548099 5.040717 4.662004 2.707137 4.207029 12 C 4.151598 4.304105 2.672572 4.685733 5.147003 13 H 4.799881 4.483551 2.493766 5.611532 5.802970 14 H 4.840711 5.237646 3.752655 5.009971 5.776780 15 H 4.439938 5.658388 4.988742 3.788322 5.136146 16 H 3.902454 5.675313 5.587152 2.517371 4.345619 17 S 3.010928 3.464073 2.489930 3.580187 3.959723 18 O 2.405918 3.883348 3.670184 2.015075 3.185962 19 O 3.441930 3.421497 2.996141 4.382903 4.161335 11 12 13 14 15 11 C 0.000000 12 C 3.028316 0.000000 13 H 4.106847 1.079761 0.000000 14 H 2.821470 1.080763 1.800333 0.000000 15 H 1.081562 2.830226 3.862640 2.256389 0.000000 16 H 1.081421 4.108333 5.187026 3.858417 1.803691 17 S 4.298671 3.646457 3.984806 4.497385 4.960566 18 O 3.412196 4.077672 4.777390 4.674935 4.316479 19 O 5.593918 4.880844 5.050697 5.820724 6.320613 16 17 18 19 16 H 0.000000 17 S 4.935898 0.000000 18 O 3.732814 1.696983 0.000000 19 O 6.155853 1.456487 2.611031 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 0.542751 -0.119848 1.716611 2 6 0 0.334477 0.963234 0.708828 3 6 0 -1.071783 0.939696 0.168166 4 6 0 -1.525651 -0.429964 -0.184470 5 6 0 -0.400256 -1.458171 -0.048889 6 6 0 0.173384 -1.355640 1.341765 7 1 0 1.003909 0.134919 2.663702 8 1 0 0.656388 1.958760 1.062645 9 1 0 -0.674911 -2.483583 -0.367060 10 1 0 0.279342 -2.252675 1.933754 11 6 0 -2.756800 -0.765095 -0.569852 12 6 0 -1.802900 2.047833 0.020239 13 1 0 -1.455816 3.034600 0.288027 14 1 0 -2.809012 2.049117 -0.374458 15 1 0 -3.567826 -0.055896 -0.664989 16 1 0 -3.047797 -1.775957 -0.820751 17 16 0 1.367890 0.429054 -0.768616 18 8 0 0.613371 -1.072227 -1.006539 19 8 0 2.732896 0.271424 -0.285638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6646257 0.9800516 0.8641488 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 351.2257975835 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002021 0.000059 0.000463 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340871873177E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050260 -0.000052156 -0.000034980 2 6 0.000113499 0.000092687 -0.000047537 3 6 -0.000060389 0.000124350 0.000013019 4 6 -0.000162349 0.000094525 -0.000044063 5 6 0.000079230 -0.000149874 -0.000065259 6 6 0.000022569 -0.000021534 -0.000024477 7 1 -0.000008986 0.000027930 0.000003430 8 1 0.000027278 -0.000052193 0.000085852 9 1 -0.000072330 -0.000094541 0.000069074 10 1 -0.000033949 -0.000019775 0.000001686 11 6 0.000011959 0.000035066 0.000009540 12 6 0.000033904 -0.000066205 0.000005179 13 1 -0.000005360 -0.000015183 0.000015992 14 1 -0.000006794 -0.000009105 -0.000012269 15 1 0.000010461 0.000000223 0.000005869 16 1 0.000007671 0.000001122 -0.000003211 17 16 -0.000216761 0.000092244 -0.000013898 18 8 0.000157366 0.000077850 0.000139611 19 8 0.000052721 -0.000065431 -0.000103558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216761 RMS 0.000070748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190617 RMS 0.000044494 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= -2.54D-06 DEPred=-2.02D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 1.8631D+00 6.1144D-02 Trust test= 1.26D+00 RLast= 2.04D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00373 0.00958 0.01190 0.01333 0.01740 Eigenvalues --- 0.01882 0.02092 0.02911 0.02952 0.02955 Eigenvalues --- 0.03025 0.04041 0.04962 0.05226 0.06581 Eigenvalues --- 0.07505 0.07767 0.10078 0.10557 0.11667 Eigenvalues --- 0.13980 0.15771 0.15990 0.15999 0.16003 Eigenvalues --- 0.16018 0.16032 0.16968 0.19084 0.21050 Eigenvalues --- 0.24631 0.25035 0.25277 0.28701 0.29563 Eigenvalues --- 0.30238 0.31795 0.32611 0.33109 0.34440 Eigenvalues --- 0.35641 0.35773 0.35890 0.35930 0.36023 Eigenvalues --- 0.36117 0.44070 0.55167 0.58701 0.65828 Eigenvalues --- 0.93407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.89432611D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35162 -0.32754 -0.09521 0.06232 0.00880 Iteration 1 RMS(Cart)= 0.00204522 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82327 -0.00006 -0.00037 0.00015 -0.00022 2.82305 R2 2.53824 -0.00006 0.00004 -0.00007 -0.00003 2.53821 R3 2.04803 0.00001 0.00010 -0.00001 0.00009 2.04811 R4 2.84743 -0.00006 -0.00030 0.00022 -0.00007 2.84736 R5 2.08717 0.00008 -0.00011 0.00026 0.00016 2.08733 R6 3.55356 0.00014 0.00102 -0.00032 0.00070 3.55425 R7 2.80694 -0.00001 -0.00013 0.00017 0.00004 2.80697 R8 2.52431 0.00009 -0.00002 0.00021 0.00018 2.52449 R9 2.89202 -0.00019 -0.00025 -0.00020 -0.00045 2.89158 R10 2.51877 0.00002 -0.00002 0.00008 0.00006 2.51883 R11 2.84935 -0.00005 -0.00019 0.00015 -0.00004 2.84932 R12 2.09422 -0.00013 -0.00009 -0.00017 -0.00026 2.09396 R13 2.73422 -0.00018 -0.00015 -0.00038 -0.00053 2.73369 R14 2.04086 -0.00002 0.00006 -0.00008 -0.00002 2.04084 R15 2.04386 0.00001 0.00001 0.00002 0.00003 2.04388 R16 2.04359 0.00001 0.00000 0.00001 0.00002 2.04360 R17 2.04045 0.00002 0.00003 0.00004 0.00007 2.04052 R18 2.04235 0.00000 0.00000 0.00001 0.00001 2.04236 R19 3.20683 -0.00002 -0.00036 0.00039 0.00004 3.20687 R20 2.75236 -0.00011 0.00024 -0.00016 0.00007 2.75244 A1 2.02685 -0.00001 0.00008 0.00001 0.00009 2.02694 A2 2.06961 0.00003 0.00012 0.00006 0.00019 2.06980 A3 2.18606 -0.00002 -0.00020 -0.00009 -0.00030 2.18576 A4 1.93994 -0.00001 0.00039 0.00007 0.00046 1.94040 A5 1.97873 0.00000 0.00016 -0.00018 -0.00003 1.97870 A6 1.82083 0.00001 0.00006 0.00001 0.00007 1.82090 A7 1.98344 -0.00001 0.00018 -0.00025 -0.00008 1.98337 A8 1.79931 0.00000 -0.00077 -0.00003 -0.00080 1.79851 A9 1.92577 0.00002 -0.00013 0.00045 0.00032 1.92609 A10 1.96575 -0.00001 0.00003 -0.00003 0.00000 1.96574 A11 2.13836 -0.00001 0.00003 -0.00002 0.00001 2.13837 A12 2.17902 0.00002 -0.00007 0.00006 -0.00002 2.17901 A13 1.95389 0.00000 0.00001 -0.00015 -0.00013 1.95376 A14 2.19288 0.00002 0.00002 0.00010 0.00011 2.19299 A15 2.13640 -0.00002 -0.00003 0.00005 0.00001 2.13641 A16 1.89208 0.00002 0.00008 -0.00026 -0.00018 1.89191 A17 1.99761 0.00000 -0.00013 0.00016 0.00003 1.99765 A18 1.85179 0.00002 0.00020 0.00044 0.00065 1.85244 A19 2.00645 0.00000 0.00019 -0.00011 0.00008 2.00653 A20 1.90263 -0.00001 -0.00025 -0.00003 -0.00028 1.90235 A21 1.80329 -0.00002 -0.00012 -0.00015 -0.00027 1.80302 A22 2.00929 0.00000 -0.00004 -0.00006 -0.00010 2.00919 A23 2.19475 -0.00002 -0.00012 0.00000 -0.00012 2.19463 A24 2.07876 0.00001 0.00015 0.00006 0.00021 2.07897 A25 2.15699 0.00000 -0.00002 0.00001 -0.00001 2.15698 A26 2.15395 0.00001 0.00002 0.00003 0.00006 2.15401 A27 1.97224 -0.00001 0.00000 -0.00004 -0.00004 1.97219 A28 2.15882 0.00000 -0.00004 0.00005 0.00001 2.15883 A29 2.15429 0.00000 0.00001 0.00000 0.00001 2.15430 A30 1.97005 0.00000 0.00003 -0.00004 -0.00001 1.97003 A31 1.68819 -0.00011 -0.00014 -0.00021 -0.00035 1.68784 A32 1.86006 0.00013 0.00050 0.00052 0.00102 1.86108 A33 1.94706 0.00002 0.00006 -0.00029 -0.00023 1.94683 A34 2.04280 0.00009 0.00020 0.00015 0.00034 2.04314 D1 0.88532 0.00000 -0.00044 0.00003 -0.00041 0.88491 D2 -3.13823 -0.00002 0.00029 -0.00042 -0.00014 -3.13837 D3 -1.04251 0.00001 0.00026 0.00003 0.00029 -1.04222 D4 -2.29359 -0.00001 -0.00040 -0.00051 -0.00091 -2.29449 D5 -0.03395 -0.00003 0.00033 -0.00096 -0.00064 -0.03458 D6 2.06177 0.00000 0.00029 -0.00050 -0.00021 2.06157 D7 -0.00117 -0.00002 -0.00005 -0.00035 -0.00040 -0.00157 D8 3.11014 -0.00002 -0.00032 -0.00070 -0.00102 3.10912 D9 -3.10264 -0.00001 -0.00010 0.00022 0.00012 -3.10252 D10 0.00867 -0.00001 -0.00037 -0.00013 -0.00050 0.00817 D11 -0.79217 0.00000 0.00089 0.00101 0.00190 -0.79027 D12 2.36042 0.00000 0.00148 0.00120 0.00267 2.36309 D13 -3.04931 0.00002 0.00018 0.00142 0.00160 -3.04771 D14 0.10328 0.00002 0.00076 0.00161 0.00237 0.10565 D15 1.14943 0.00000 0.00073 0.00103 0.00176 1.15119 D16 -1.98116 0.00000 0.00131 0.00122 0.00253 -1.97863 D17 1.00755 0.00001 -0.00059 0.00030 -0.00029 1.00726 D18 -0.99793 -0.00001 -0.00074 0.00055 -0.00019 -0.99812 D19 -1.02077 0.00002 -0.00074 0.00024 -0.00050 -1.02127 D20 -3.02625 0.00000 -0.00088 0.00048 -0.00040 -3.02665 D21 3.13852 0.00002 -0.00043 0.00033 -0.00011 3.13841 D22 1.13304 0.00000 -0.00058 0.00057 -0.00001 1.13303 D23 -0.10481 0.00000 -0.00082 -0.00154 -0.00236 -0.10716 D24 3.03087 -0.00002 -0.00128 -0.00238 -0.00366 3.02720 D25 3.02548 -0.00001 -0.00142 -0.00173 -0.00315 3.02233 D26 -0.12203 -0.00002 -0.00188 -0.00258 -0.00446 -0.12649 D27 -0.01834 0.00000 -0.00074 -0.00011 -0.00085 -0.01919 D28 3.13127 -0.00002 -0.00062 -0.00044 -0.00106 3.13020 D29 3.13562 0.00000 -0.00008 0.00010 0.00002 3.13564 D30 0.00205 -0.00001 0.00003 -0.00023 -0.00020 0.00185 D31 0.94435 0.00001 0.00031 0.00126 0.00156 0.94591 D32 -3.07361 0.00001 0.00054 0.00101 0.00155 -3.07206 D33 -1.09706 -0.00001 0.00045 0.00119 0.00164 -1.09542 D34 -2.19155 0.00002 0.00075 0.00207 0.00282 -2.18873 D35 0.07368 0.00002 0.00098 0.00183 0.00281 0.07649 D36 2.05023 0.00000 0.00090 0.00200 0.00290 2.05313 D37 -0.00169 0.00000 0.00012 0.00023 0.00035 -0.00134 D38 3.13908 0.00001 0.00016 0.00034 0.00050 3.13958 D39 3.13341 -0.00001 -0.00039 -0.00070 -0.00109 3.13232 D40 -0.00902 -0.00001 -0.00034 -0.00059 -0.00093 -0.00995 D41 -0.91291 0.00000 0.00021 -0.00025 -0.00004 -0.91294 D42 2.25682 0.00000 0.00046 0.00008 0.00054 2.25736 D43 3.10996 -0.00001 0.00016 -0.00015 0.00000 3.10996 D44 -0.00351 -0.00001 0.00041 0.00018 0.00058 -0.00292 D45 1.09555 0.00002 0.00037 0.00012 0.00048 1.09603 D46 -2.01792 0.00003 0.00062 0.00045 0.00106 -2.01685 D47 1.10925 0.00003 -0.00073 0.00022 -0.00051 1.10875 D48 -0.92507 0.00000 -0.00081 0.00031 -0.00050 -0.92557 D49 -3.06664 0.00002 -0.00084 0.00053 -0.00031 -3.06694 D50 -0.06797 0.00000 0.00088 -0.00044 0.00044 -0.06754 D51 1.86618 0.00009 0.00139 -0.00004 0.00135 1.86753 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007201 0.001800 NO RMS Displacement 0.002045 0.001200 NO Predicted change in Energy=-5.762127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349510 0.927469 1.624642 2 6 0 -0.389287 -0.486834 1.145177 3 6 0 0.917762 -0.882736 0.508623 4 6 0 1.435535 0.150990 -0.423952 5 6 0 0.438173 1.294641 -0.620706 6 6 0 0.068748 1.842366 0.734640 7 1 0 -0.687028 1.143411 2.631670 8 1 0 -0.742481 -1.199544 1.911575 9 1 0 0.752813 2.055190 -1.362596 10 1 0 0.130507 2.906880 0.905880 11 6 0 2.622719 0.126371 -1.029450 12 6 0 1.516068 -2.049763 0.763022 13 1 0 1.125297 -2.786172 1.449288 14 1 0 2.447944 -2.352982 0.307253 15 1 0 3.345186 -0.667668 -0.897737 16 1 0 2.963003 0.899496 -1.704708 17 16 0 -1.577689 -0.451049 -0.312196 18 8 0 -0.735747 0.704672 -1.226120 19 8 0 -2.837835 0.078986 0.190364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493894 0.000000 3 C 2.475544 1.506757 0.000000 4 C 2.825959 2.489771 1.485387 0.000000 5 C 2.407664 2.641342 2.499272 1.530157 0.000000 6 C 1.343161 2.409047 2.863230 2.463979 1.507793 7 H 1.083814 2.226209 3.344839 3.850583 3.444835 8 H 2.181958 1.104566 2.196599 3.467330 3.745310 9 H 3.377938 3.749027 3.487130 2.230053 1.108077 10 H 2.159886 3.441620 3.890858 3.326632 2.241526 11 C 4.064494 3.765263 2.508156 1.332907 2.510811 12 C 3.617552 2.493826 1.335905 2.501741 3.776454 13 H 3.999617 2.770091 2.133305 3.497456 4.627100 14 H 4.508062 3.497786 2.131580 2.798126 4.266784 15 H 4.749488 4.260574 2.813626 2.131066 3.518257 16 H 4.696605 4.613199 3.501171 2.129262 2.775963 17 S 2.675832 1.880829 2.662212 3.074811 2.684457 18 O 2.885423 2.676336 2.874594 2.380021 1.446609 19 O 2.994802 2.688347 3.889821 4.317900 3.587183 6 7 8 9 10 6 C 0.000000 7 H 2.158345 0.000000 8 H 3.361024 2.451744 0.000000 9 H 2.216222 4.342653 4.852772 0.000000 10 H 1.079967 2.599334 4.316972 2.501725 0.000000 11 C 3.546748 5.039106 4.661787 2.707005 4.205693 12 C 4.152614 4.306023 2.672656 4.685237 5.148641 13 H 4.801081 4.485997 2.493932 5.611080 5.804804 14 H 4.841919 5.239821 3.752744 5.009376 5.778843 15 H 4.438465 5.656453 4.988402 3.788198 5.134646 16 H 3.900786 5.673305 5.586957 2.517460 4.343708 17 S 3.011042 3.464379 2.490577 3.579919 3.959461 18 O 2.405440 3.882964 3.670315 2.014531 3.185207 19 O 3.442960 3.423295 2.997952 4.382901 4.161731 11 12 13 14 15 11 C 0.000000 12 C 3.028728 0.000000 13 H 4.107228 1.079797 0.000000 14 H 2.822147 1.080769 1.800359 0.000000 15 H 1.081575 2.830898 3.863223 2.257726 0.000000 16 H 1.081429 4.108704 5.187389 3.859001 1.803682 17 S 4.300151 3.644628 3.982683 4.495197 4.962307 18 O 3.413562 4.076061 4.775698 4.672940 4.318005 19 O 5.595342 4.880162 5.049796 5.819587 6.322279 16 17 18 19 16 H 0.000000 17 S 4.937707 0.000000 18 O 3.734669 1.697002 0.000000 19 O 6.157456 1.456527 2.610879 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 0.541634 -0.124474 1.716733 2 6 0 0.334368 0.961302 0.711819 3 6 0 -1.071183 0.939821 0.169344 4 6 0 -1.526014 -0.428993 -0.185409 5 6 0 -0.401028 -1.457668 -0.052682 6 6 0 0.172200 -1.359170 1.338413 7 1 0 1.002660 0.127324 2.664734 8 1 0 0.656235 1.955859 1.068644 9 1 0 -0.675770 -2.481968 -0.373869 10 1 0 0.278399 -2.257838 1.927859 11 6 0 -2.758007 -0.763220 -0.568981 12 6 0 -1.800721 2.049047 0.020896 13 1 0 -1.452981 3.035199 0.290231 14 1 0 -2.805974 2.051912 -0.375990 15 1 0 -3.569115 -0.053704 -0.661161 16 1 0 -3.049750 -1.773574 -0.821088 17 16 0 1.368374 0.430558 -0.766917 18 8 0 0.613227 -1.069847 -1.008485 19 8 0 2.733625 0.270846 -0.285200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647794 0.9800675 0.8639794 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 351.2227451966 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000953 0.000089 0.000251 Ang= -0.11 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) = -0.340879299734E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 -0.000001998 -0.000025753 0.000002230 2 6 0.000024453 0.000034220 -0.000052955 3 6 0.000012054 -0.000004157 0.000010037 4 6 -0.000037046 0.000014637 -0.000004879 5 6 0.000066625 -0.000026169 -0.000024681 6 6 0.000012816 0.000023370 0.000004952 7 1 -0.000000123 0.000003205 -0.000004533 8 1 0.000024503 -0.000022641 0.000037685 9 1 -0.000027690 -0.000018270 0.000020971 10 1 -0.000002896 -0.000015388 -0.000002878 11 6 -0.000011212 0.000007760 0.000025499 12 6 -0.000019947 0.000026911 -0.000013499 13 1 -0.000001118 0.000003622 0.000000978 14 1 -0.000007252 0.000005990 0.000000604 15 1 -0.000001290 -0.000000638 -0.000000187 16 1 -0.000001415 -0.000003575 -0.000000393 17 16 -0.000220406 0.000103564 0.000050633 18 8 0.000023853 -0.000016477 0.000025563 19 8 0.000168091 -0.000090211 -0.000075145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220406 RMS 0.000046943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204184 RMS 0.000023886 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= -7.43D-07 DEPred=-5.76D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.12D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00325 0.00975 0.01187 0.01326 0.01756 Eigenvalues --- 0.01881 0.02088 0.02912 0.02950 0.02956 Eigenvalues --- 0.03033 0.03962 0.04867 0.05247 0.06431 Eigenvalues --- 0.07513 0.07755 0.09970 0.10433 0.11653 Eigenvalues --- 0.14084 0.15527 0.15992 0.15999 0.16005 Eigenvalues --- 0.16017 0.16028 0.16999 0.18378 0.21049 Eigenvalues --- 0.24541 0.25006 0.25400 0.28204 0.29662 Eigenvalues --- 0.30480 0.31560 0.32624 0.33037 0.33263 Eigenvalues --- 0.35662 0.35774 0.35889 0.35941 0.36020 Eigenvalues --- 0.36210 0.43133 0.54783 0.59183 0.66563 Eigenvalues --- 0.97642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.77457193D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27993 -0.26729 -0.07618 0.06213 0.00140 Iteration 1 RMS(Cart)= 0.00072019 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82305 -0.00002 -0.00007 0.00000 -0.00008 2.82297 R2 2.53821 0.00000 -0.00004 0.00007 0.00003 2.53824 R3 2.04811 0.00000 0.00001 0.00000 0.00001 2.04812 R4 2.84736 -0.00004 -0.00008 -0.00002 -0.00010 2.84726 R5 2.08733 0.00003 0.00008 0.00004 0.00012 2.08745 R6 3.55425 0.00003 0.00009 0.00005 0.00014 3.55439 R7 2.80697 -0.00003 -0.00005 -0.00005 -0.00010 2.80688 R8 2.52449 -0.00005 0.00004 -0.00011 -0.00007 2.52443 R9 2.89158 -0.00005 -0.00024 0.00000 -0.00024 2.89134 R10 2.51883 -0.00002 -0.00002 0.00000 -0.00002 2.51881 R11 2.84932 0.00000 -0.00007 0.00010 0.00003 2.84935 R12 2.09396 -0.00003 -0.00013 0.00000 -0.00013 2.09383 R13 2.73369 -0.00001 -0.00014 0.00009 -0.00006 2.73364 R14 2.04084 -0.00002 -0.00002 -0.00002 -0.00004 2.04080 R15 2.04388 0.00000 0.00000 0.00000 0.00000 2.04389 R16 2.04360 0.00000 0.00000 -0.00001 0.00000 2.04360 R17 2.04052 0.00000 0.00002 -0.00002 0.00000 2.04052 R18 2.04236 -0.00001 0.00000 -0.00002 -0.00002 2.04233 R19 3.20687 -0.00001 -0.00005 0.00004 0.00000 3.20687 R20 2.75244 -0.00020 -0.00007 -0.00017 -0.00024 2.75220 A1 2.02694 0.00000 0.00001 0.00000 0.00002 2.02695 A2 2.06980 0.00000 0.00006 -0.00001 0.00005 2.06985 A3 2.18576 0.00000 -0.00008 0.00001 -0.00007 2.18569 A4 1.94040 -0.00001 0.00002 0.00010 0.00012 1.94052 A5 1.97870 0.00000 -0.00003 -0.00003 -0.00006 1.97864 A6 1.82090 0.00001 0.00001 -0.00001 0.00000 1.82090 A7 1.98337 -0.00001 -0.00011 -0.00013 -0.00024 1.98312 A8 1.79851 0.00001 -0.00003 -0.00008 -0.00010 1.79841 A9 1.92609 0.00001 0.00016 0.00016 0.00032 1.92641 A10 1.96574 0.00001 0.00001 0.00003 0.00005 1.96579 A11 2.13837 -0.00001 -0.00002 -0.00001 -0.00003 2.13834 A12 2.17901 0.00000 0.00001 -0.00002 -0.00001 2.17899 A13 1.95376 0.00001 -0.00004 -0.00002 -0.00006 1.95370 A14 2.19299 -0.00001 0.00004 -0.00005 -0.00001 2.19298 A15 2.13641 0.00001 0.00000 0.00007 0.00007 2.13648 A16 1.89191 0.00000 -0.00002 -0.00010 -0.00012 1.89179 A17 1.99765 0.00001 0.00005 0.00013 0.00018 1.99783 A18 1.85244 0.00000 0.00014 0.00001 0.00015 1.85259 A19 2.00653 -0.00001 -0.00003 0.00002 -0.00001 2.00652 A20 1.90235 0.00000 -0.00009 0.00001 -0.00008 1.90228 A21 1.80302 0.00000 -0.00005 -0.00008 -0.00013 1.80289 A22 2.00919 -0.00001 -0.00005 -0.00002 -0.00007 2.00912 A23 2.19463 0.00000 -0.00003 0.00003 0.00000 2.19463 A24 2.07897 0.00000 0.00007 -0.00001 0.00006 2.07903 A25 2.15698 0.00000 -0.00001 -0.00001 -0.00001 2.15697 A26 2.15401 0.00000 0.00001 0.00001 0.00002 2.15403 A27 1.97219 0.00000 -0.00001 0.00000 -0.00001 1.97219 A28 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15882 A29 2.15430 0.00000 0.00000 -0.00003 -0.00003 2.15427 A30 1.97003 0.00001 0.00000 0.00004 0.00004 1.97007 A31 1.68784 -0.00003 -0.00017 -0.00007 -0.00024 1.68760 A32 1.86108 0.00002 0.00027 0.00007 0.00034 1.86142 A33 1.94683 0.00002 0.00009 0.00007 0.00016 1.94698 A34 2.04314 0.00002 0.00016 0.00007 0.00023 2.04337 D1 0.88491 0.00000 -0.00004 -0.00013 -0.00017 0.88474 D2 -3.13837 -0.00002 -0.00021 -0.00024 -0.00046 -3.13883 D3 -1.04222 -0.00001 -0.00003 -0.00007 -0.00010 -1.04232 D4 -2.29449 0.00000 -0.00019 0.00000 -0.00019 -2.29469 D5 -0.03458 -0.00002 -0.00036 -0.00012 -0.00048 -0.03506 D6 2.06157 -0.00001 -0.00017 0.00005 -0.00012 2.06144 D7 -0.00157 -0.00001 -0.00007 -0.00001 -0.00008 -0.00165 D8 3.10912 0.00000 -0.00034 0.00016 -0.00017 3.10894 D9 -3.10252 -0.00001 0.00008 -0.00014 -0.00006 -3.10258 D10 0.00817 -0.00001 -0.00018 0.00003 -0.00015 0.00802 D11 -0.79027 -0.00001 0.00025 0.00039 0.00064 -0.78963 D12 2.36309 -0.00001 0.00025 0.00055 0.00080 2.36390 D13 -3.04771 0.00001 0.00037 0.00046 0.00083 -3.04688 D14 0.10565 0.00001 0.00038 0.00062 0.00099 0.10665 D15 1.15119 0.00000 0.00026 0.00038 0.00064 1.15183 D16 -1.97863 0.00000 0.00026 0.00054 0.00080 -1.97783 D17 1.00726 0.00001 0.00000 0.00017 0.00017 1.00743 D18 -0.99812 -0.00001 -0.00011 0.00011 0.00000 -0.99812 D19 -1.02127 0.00001 -0.00002 0.00009 0.00007 -1.02120 D20 -3.02665 -0.00001 -0.00012 0.00003 -0.00009 -3.02675 D21 3.13841 0.00001 0.00005 0.00021 0.00026 3.13867 D22 1.13303 0.00000 -0.00005 0.00015 0.00009 1.13312 D23 -0.10716 0.00000 -0.00034 -0.00051 -0.00085 -0.10802 D24 3.02720 0.00000 -0.00061 -0.00070 -0.00132 3.02589 D25 3.02233 0.00000 -0.00034 -0.00068 -0.00102 3.02131 D26 -0.12649 0.00000 -0.00062 -0.00086 -0.00148 -0.12797 D27 -0.01919 0.00000 -0.00008 -0.00017 -0.00025 -0.01944 D28 3.13020 0.00000 -0.00015 -0.00004 -0.00018 3.13002 D29 3.13564 0.00000 -0.00007 0.00001 -0.00006 3.13558 D30 0.00185 0.00000 -0.00014 0.00014 0.00000 0.00185 D31 0.94591 0.00000 0.00028 0.00035 0.00063 0.94654 D32 -3.07206 0.00000 0.00027 0.00040 0.00067 -3.07139 D33 -1.09542 0.00001 0.00032 0.00038 0.00070 -1.09472 D34 -2.18873 0.00001 0.00054 0.00053 0.00108 -2.18765 D35 0.07649 0.00001 0.00053 0.00059 0.00112 0.07760 D36 2.05313 0.00001 0.00059 0.00056 0.00115 2.05427 D37 -0.00134 0.00000 0.00013 0.00011 0.00024 -0.00110 D38 3.13958 0.00000 0.00012 -0.00002 0.00010 3.13968 D39 3.13232 0.00000 -0.00018 -0.00009 -0.00027 3.13205 D40 -0.00995 0.00000 -0.00018 -0.00023 -0.00041 -0.01036 D41 -0.91294 0.00000 -0.00006 -0.00005 -0.00011 -0.91305 D42 2.25736 0.00000 0.00019 -0.00021 -0.00002 2.25734 D43 3.10996 -0.00001 -0.00009 -0.00016 -0.00025 3.10971 D44 -0.00292 -0.00001 0.00016 -0.00032 -0.00016 -0.00308 D45 1.09603 0.00000 0.00006 -0.00008 -0.00003 1.09600 D46 -2.01685 0.00000 0.00031 -0.00025 0.00006 -2.01679 D47 1.10875 0.00000 -0.00008 0.00010 0.00002 1.10877 D48 -0.92557 0.00000 -0.00009 0.00021 0.00012 -0.92545 D49 -3.06694 0.00001 0.00002 0.00022 0.00024 -3.06670 D50 -0.06754 0.00000 0.00005 -0.00022 -0.00016 -0.06770 D51 1.86753 0.00001 0.00030 -0.00016 0.00014 1.86768 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002543 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-1.028561D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349219 0.927714 1.624539 2 6 0 -0.389067 -0.486661 1.145421 3 6 0 0.917657 -0.882757 0.508449 4 6 0 1.435543 0.151010 -0.423938 5 6 0 0.438050 1.294323 -0.621019 6 6 0 0.068823 1.842443 0.734239 7 1 0 -0.686529 1.143940 2.631580 8 1 0 -0.741668 -1.199252 1.912293 9 1 0 0.752258 2.054650 -1.363220 10 1 0 0.130446 2.906990 0.905180 11 6 0 2.623151 0.126843 -1.028604 12 6 0 1.515537 -2.050092 0.762243 13 1 0 1.124715 -2.786533 1.448447 14 1 0 2.447111 -2.353529 0.306031 15 1 0 3.345814 -0.666938 -0.896391 16 1 0 2.963585 0.900028 -1.703713 17 16 0 -1.577979 -0.451274 -0.311642 18 8 0 -0.735967 0.704105 -1.225931 19 8 0 -2.838085 0.078714 0.190705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493853 0.000000 3 C 2.475568 1.506703 0.000000 4 C 2.825757 2.489722 1.485336 0.000000 5 C 2.407639 2.641276 2.499079 1.530032 0.000000 6 C 1.343176 2.409037 2.863252 2.463787 1.507809 7 H 1.083819 2.226210 3.344936 3.850362 3.444806 8 H 2.181926 1.104630 2.196431 3.467194 3.745307 9 H 3.377861 3.748888 3.486955 2.230017 1.108010 10 H 2.159882 3.441581 3.890923 3.326449 2.241561 11 C 4.063932 3.765133 2.508093 1.332898 2.510737 12 C 3.617761 2.493724 1.335868 2.501654 3.776176 13 H 3.999890 2.769977 2.133268 3.497370 4.626833 14 H 4.508267 3.497667 2.131519 2.798006 4.266448 15 H 4.748818 4.260379 2.813556 2.131053 3.518163 16 H 4.696030 4.613106 3.501115 2.129264 2.775972 17 S 2.675865 1.880903 2.662128 3.075170 2.684622 18 O 2.885265 2.676112 2.874139 2.380035 1.446580 19 O 2.995185 2.688646 3.889857 4.318207 3.587431 6 7 8 9 10 6 C 0.000000 7 H 2.158324 0.000000 8 H 3.361044 2.451726 0.000000 9 H 2.216180 4.342571 4.852698 0.000000 10 H 1.079944 2.599279 4.316953 2.501754 0.000000 11 C 3.546194 5.038394 4.661482 2.707147 4.205035 12 C 4.152782 4.306432 2.672363 4.684986 5.148939 13 H 4.801294 4.486538 2.493592 5.610815 5.805163 14 H 4.842086 5.240245 3.752432 5.009088 5.779185 15 H 4.437862 5.655586 4.987943 3.788338 5.133928 16 H 3.900180 5.672530 5.586715 2.517748 4.342913 17 S 3.011140 3.464382 2.490939 3.579871 3.959458 18 O 2.405363 3.882820 3.670321 2.014356 3.185123 19 O 3.443296 3.423706 2.998671 4.382872 4.161946 11 12 13 14 15 11 C 0.000000 12 C 3.028694 0.000000 13 H 4.107171 1.079798 0.000000 14 H 2.822142 1.080756 1.800372 0.000000 15 H 1.081578 2.830918 3.863189 2.257892 0.000000 16 H 1.081426 4.108649 5.187321 3.858945 1.803677 17 S 4.300901 3.644076 3.981947 4.494602 4.963082 18 O 3.414065 4.075256 4.774829 4.672047 4.318483 19 O 5.595903 4.879805 5.049291 5.819141 6.322846 16 17 18 19 16 H 0.000000 17 S 4.938591 0.000000 18 O 3.735418 1.697000 0.000000 19 O 6.158145 1.456402 2.610915 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 0.541197 -0.126100 1.716681 2 6 0 0.334378 0.960567 0.712701 3 6 0 -1.070906 0.939854 0.169651 4 6 0 -1.526201 -0.428581 -0.185758 5 6 0 -0.401466 -1.457477 -0.054067 6 6 0 0.171586 -1.360410 1.337220 7 1 0 1.002093 0.124714 2.665011 8 1 0 0.655993 1.954849 1.070715 9 1 0 -0.676122 -2.481390 -0.376328 10 1 0 0.277614 -2.259611 1.925839 11 6 0 -2.758546 -0.762322 -0.568590 12 6 0 -1.799802 2.049446 0.021122 13 1 0 -1.451751 3.035341 0.291001 14 1 0 -2.804814 2.052884 -0.376334 15 1 0 -3.569555 -0.052562 -0.659783 16 1 0 -3.050693 -1.772445 -0.821149 17 16 0 1.368768 0.430970 -0.766271 18 8 0 0.613050 -1.068918 -1.009248 19 8 0 2.733888 0.270523 -0.284801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649876 0.9800572 0.8639171 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 351.2251713243 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000337 0.000046 0.000122 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) = -0.340880639945E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 -0.000002196 0.000006862 -0.000000492 2 6 -0.000018933 0.000006472 -0.000005722 3 6 0.000002164 0.000000232 0.000001134 4 6 0.000009903 0.000006188 -0.000007728 5 6 0.000010446 0.000016686 -0.000003456 6 6 0.000001253 0.000008960 0.000017637 7 1 -0.000001502 -0.000000913 -0.000005558 8 1 0.000005781 -0.000001689 0.000006961 9 1 -0.000003441 0.000005801 -0.000000961 10 1 0.000003024 -0.000007049 -0.000002291 11 6 0.000001146 -0.000002360 0.000002113 12 6 0.000006302 -0.000018171 0.000003927 13 1 0.000000323 -0.000001348 -0.000001820 14 1 0.000000630 -0.000000755 -0.000000280 15 1 -0.000000229 0.000000838 0.000000941 16 1 -0.000000645 -0.000000770 0.000001864 17 16 -0.000106795 0.000061019 0.000026764 18 8 -0.000010455 -0.000029776 -0.000003160 19 8 0.000103224 -0.000050228 -0.000029872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106795 RMS 0.000024076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117893 RMS 0.000012471 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= -1.34D-07 DEPred=-1.03D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.08D-03 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00288 0.00974 0.01186 0.01335 0.01717 Eigenvalues --- 0.01880 0.02083 0.02918 0.02950 0.02955 Eigenvalues --- 0.03049 0.03968 0.04443 0.05231 0.06270 Eigenvalues --- 0.07422 0.07808 0.10024 0.10456 0.11727 Eigenvalues --- 0.13851 0.15692 0.15988 0.15999 0.16013 Eigenvalues --- 0.16027 0.16031 0.17035 0.18553 0.21048 Eigenvalues --- 0.24710 0.25008 0.25713 0.28334 0.29817 Eigenvalues --- 0.30500 0.31866 0.32668 0.32957 0.33414 Eigenvalues --- 0.35692 0.35778 0.35895 0.35955 0.36032 Eigenvalues --- 0.36177 0.46339 0.55591 0.60105 0.68351 Eigenvalues --- 0.86044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.17390401D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40002 -0.41298 -0.03721 0.06323 -0.01307 Iteration 1 RMS(Cart)= 0.00038112 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82297 0.00001 0.00001 -0.00003 -0.00002 2.82295 R2 2.53824 0.00000 0.00002 -0.00003 -0.00001 2.53822 R3 2.04812 0.00000 0.00000 -0.00001 -0.00001 2.04811 R4 2.84726 0.00001 0.00000 0.00003 0.00003 2.84728 R5 2.08745 0.00000 0.00006 -0.00002 0.00004 2.08748 R6 3.55439 0.00000 0.00004 -0.00002 0.00002 3.55441 R7 2.80688 0.00001 -0.00001 0.00004 0.00003 2.80690 R8 2.52443 0.00002 -0.00002 0.00006 0.00004 2.52447 R9 2.89134 0.00001 -0.00006 0.00001 -0.00005 2.89130 R10 2.51881 0.00000 0.00001 -0.00002 -0.00001 2.51881 R11 2.84935 0.00001 0.00004 -0.00004 0.00000 2.84935 R12 2.09383 0.00000 -0.00004 0.00001 -0.00003 2.09381 R13 2.73364 0.00002 -0.00001 0.00007 0.00006 2.73370 R14 2.04080 -0.00001 -0.00002 -0.00002 -0.00003 2.04076 R15 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R16 2.04360 0.00000 0.00000 -0.00001 -0.00001 2.04359 R17 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R18 2.04233 0.00000 -0.00001 0.00001 0.00000 2.04233 R19 3.20687 -0.00001 0.00000 -0.00004 -0.00003 3.20683 R20 2.75220 -0.00012 -0.00012 -0.00008 -0.00020 2.75200 A1 2.02695 0.00000 -0.00001 0.00003 0.00002 2.02697 A2 2.06985 0.00000 0.00002 -0.00002 0.00000 2.06985 A3 2.18569 0.00000 -0.00001 -0.00001 -0.00002 2.18567 A4 1.94052 0.00000 0.00000 0.00006 0.00007 1.94059 A5 1.97864 0.00000 -0.00003 -0.00001 -0.00004 1.97859 A6 1.82090 0.00000 -0.00001 -0.00001 -0.00003 1.82087 A7 1.98312 0.00000 -0.00011 0.00001 -0.00010 1.98303 A8 1.79841 0.00000 0.00004 -0.00006 -0.00002 1.79839 A9 1.92641 0.00000 0.00013 0.00000 0.00013 1.92654 A10 1.96579 0.00000 0.00002 -0.00003 -0.00001 1.96578 A11 2.13834 0.00000 -0.00002 0.00002 0.00000 2.13834 A12 2.17899 0.00000 0.00000 0.00001 0.00001 2.17900 A13 1.95370 0.00000 -0.00002 -0.00001 -0.00003 1.95367 A14 2.19298 0.00000 -0.00001 0.00000 -0.00001 2.19296 A15 2.13648 0.00001 0.00003 0.00002 0.00004 2.13652 A16 1.89179 0.00000 -0.00002 -0.00006 -0.00008 1.89171 A17 1.99783 0.00000 0.00009 0.00002 0.00011 1.99794 A18 1.85259 0.00000 0.00002 -0.00001 0.00001 1.85260 A19 2.00652 0.00000 -0.00001 0.00000 -0.00001 2.00651 A20 1.90228 0.00000 -0.00001 0.00004 0.00003 1.90231 A21 1.80289 0.00000 -0.00006 0.00001 -0.00004 1.80285 A22 2.00912 0.00000 -0.00002 0.00000 -0.00002 2.00909 A23 2.19463 0.00000 0.00001 0.00002 0.00003 2.19466 A24 2.07903 0.00000 0.00001 -0.00002 0.00000 2.07903 A25 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A26 2.15403 0.00000 0.00001 -0.00001 0.00000 2.15403 A27 1.97219 0.00000 -0.00001 0.00001 0.00000 1.97219 A28 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A29 2.15427 0.00000 -0.00001 0.00000 -0.00001 2.15426 A30 1.97007 0.00000 0.00001 -0.00002 -0.00001 1.97007 A31 1.68760 0.00000 -0.00008 -0.00002 -0.00010 1.68750 A32 1.86142 -0.00001 0.00006 -0.00003 0.00003 1.86145 A33 1.94698 0.00001 0.00009 0.00008 0.00017 1.94715 A34 2.04337 0.00000 0.00008 0.00002 0.00011 2.04348 D1 0.88474 0.00000 0.00000 -0.00010 -0.00010 0.88464 D2 -3.13883 0.00000 -0.00018 -0.00003 -0.00021 -3.13904 D3 -1.04232 0.00000 -0.00004 -0.00005 -0.00009 -1.04241 D4 -2.29469 0.00000 -0.00002 -0.00012 -0.00014 -2.29483 D5 -0.03506 0.00000 -0.00020 -0.00005 -0.00025 -0.03532 D6 2.06144 0.00000 -0.00007 -0.00007 -0.00014 2.06130 D7 -0.00165 0.00000 -0.00004 0.00004 0.00001 -0.00165 D8 3.10894 0.00000 -0.00003 0.00003 -0.00001 3.10894 D9 -3.10258 0.00000 -0.00001 0.00006 0.00005 -3.10253 D10 0.00802 0.00000 -0.00001 0.00005 0.00004 0.00806 D11 -0.78963 0.00000 0.00008 0.00026 0.00035 -0.78929 D12 2.36390 0.00000 0.00010 0.00035 0.00045 2.36435 D13 -3.04688 0.00000 0.00022 0.00021 0.00043 -3.04645 D14 0.10665 0.00000 0.00024 0.00030 0.00054 0.10719 D15 1.15183 0.00000 0.00009 0.00024 0.00033 1.15216 D16 -1.97783 0.00000 0.00011 0.00033 0.00044 -1.97739 D17 1.00743 0.00000 0.00012 0.00006 0.00018 1.00761 D18 -0.99812 -0.00001 0.00003 -0.00001 0.00002 -0.99809 D19 -1.02120 0.00000 0.00010 0.00002 0.00012 -1.02108 D20 -3.02675 -0.00001 0.00002 -0.00005 -0.00003 -3.02678 D21 3.13867 0.00000 0.00014 0.00004 0.00018 3.13885 D22 1.13312 0.00000 0.00006 -0.00003 0.00003 1.13315 D23 -0.10802 0.00000 -0.00014 -0.00031 -0.00045 -0.10847 D24 3.02589 0.00000 -0.00028 -0.00033 -0.00060 3.02528 D25 3.02131 0.00000 -0.00016 -0.00040 -0.00056 3.02075 D26 -0.12797 0.00000 -0.00029 -0.00042 -0.00071 -0.12868 D27 -0.01944 0.00000 -0.00002 -0.00002 -0.00003 -0.01947 D28 3.13002 0.00000 -0.00002 -0.00008 -0.00010 3.12991 D29 3.13558 0.00000 0.00000 0.00008 0.00009 3.13566 D30 0.00185 0.00000 0.00000 0.00002 0.00002 0.00187 D31 0.94654 0.00000 0.00012 0.00023 0.00035 0.94689 D32 -3.07139 0.00000 0.00016 0.00019 0.00035 -3.07104 D33 -1.09472 0.00000 0.00014 0.00021 0.00035 -1.09437 D34 -2.18765 0.00000 0.00025 0.00025 0.00050 -2.18715 D35 0.07760 0.00000 0.00028 0.00021 0.00049 0.07810 D36 2.05427 0.00000 0.00027 0.00023 0.00050 2.05477 D37 -0.00110 0.00000 0.00007 -0.00005 0.00002 -0.00108 D38 3.13968 0.00000 0.00004 0.00004 0.00008 3.13976 D39 3.13205 0.00000 -0.00007 -0.00007 -0.00014 3.13190 D40 -0.01036 0.00000 -0.00010 0.00001 -0.00009 -0.01045 D41 -0.91305 0.00000 -0.00003 -0.00008 -0.00011 -0.91316 D42 2.25734 0.00000 -0.00003 -0.00007 -0.00010 2.25724 D43 3.10971 0.00000 -0.00011 -0.00006 -0.00017 3.10954 D44 -0.00308 0.00000 -0.00012 -0.00005 -0.00016 -0.00325 D45 1.09600 0.00000 -0.00003 -0.00010 -0.00013 1.09587 D46 -2.01679 0.00000 -0.00003 -0.00009 -0.00012 -2.01691 D47 1.10877 0.00000 0.00009 0.00009 0.00018 1.10895 D48 -0.92545 0.00000 0.00011 0.00014 0.00025 -0.92520 D49 -3.06670 0.00001 0.00016 0.00012 0.00028 -3.06642 D50 -0.06770 0.00000 -0.00014 -0.00013 -0.00027 -0.06797 D51 1.86768 -0.00001 -0.00008 -0.00015 -0.00023 1.86745 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001287 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-2.390404D-08 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(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8809 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4853 -DE/DX = 0.0 ! ! R8 R(3,12) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.53 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,9) 1.108 -DE/DX = 0.0 ! ! R13 R(5,18) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0799 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0816 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0798 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0808 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4564 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 116.1359 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5936 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2309 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1836 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.3676 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.3298 -DE/DX = 0.0 ! ! A7 A(3,2,8) 113.6246 -DE/DX = 0.0 ! ! A8 A(3,2,17) 103.0412 -DE/DX = 0.0 ! ! A9 A(8,2,17) 110.3752 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6313 -DE/DX = 0.0 ! ! A11 A(2,3,12) 122.5178 -DE/DX = 0.0 ! ! A12 A(4,3,12) 124.847 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9389 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6483 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4113 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3916 -DE/DX = 0.0 ! ! A17 A(4,5,9) 114.4673 -DE/DX = 0.0 ! ! A18 A(4,5,18) 106.1459 -DE/DX = 0.0 ! ! A19 A(6,5,9) 114.9654 -DE/DX = 0.0 ! ! A20 A(6,5,18) 108.9924 -DE/DX = 0.0 ! ! A21 A(9,5,18) 103.2981 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1139 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.7432 -DE/DX = 0.0 ! ! A24 A(5,6,10) 119.1198 -DE/DX = 0.0 ! ! A25 A(4,11,15) 123.5853 -DE/DX = 0.0 ! ! A26 A(4,11,16) 123.4168 -DE/DX = 0.0 ! ! A27 A(15,11,16) 112.998 -DE/DX = 0.0 ! ! A28 A(3,12,13) 123.6913 -DE/DX = 0.0 ! ! A29 A(3,12,14) 123.4306 -DE/DX = 0.0 ! ! A30 A(13,12,14) 112.8768 -DE/DX = 0.0 ! ! A31 A(2,17,18) 96.6925 -DE/DX = 0.0 ! ! A32 A(2,17,19) 106.6515 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.554 -DE/DX = 0.0 ! ! A34 A(5,18,17) 117.0765 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.6917 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8415 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -59.7206 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -131.4758 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -2.009 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 118.1118 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0947 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 178.1293 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.7647 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.4593 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -45.2426 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 135.4413 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -174.5733 -DE/DX = 0.0 ! ! D14 D(8,2,3,12) 6.1106 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 65.9947 -DE/DX = 0.0 ! ! D16 D(17,2,3,12) -113.3214 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 57.7214 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) -57.1879 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) -58.5105 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) -173.4198 -DE/DX = 0.0 ! ! D21 D(8,2,17,18) 179.8325 -DE/DX = 0.0 ! ! D22 D(8,2,17,19) 64.9232 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -6.1889 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 173.3706 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 173.1085 -DE/DX = 0.0 ! ! D26 D(12,3,4,11) -7.3321 -DE/DX = 0.0 ! ! D27 D(2,3,12,13) -1.1138 -DE/DX = 0.0 ! ! D28 D(2,3,12,14) 179.3368 -DE/DX = 0.0 ! ! D29 D(4,3,12,13) 179.6554 -DE/DX = 0.0 ! ! D30 D(4,3,12,14) 0.1059 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 54.2328 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -175.9777 -DE/DX = 0.0 ! ! D33 D(3,4,5,18) -62.7228 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -125.3432 -DE/DX = 0.0 ! ! D35 D(11,4,5,9) 4.4463 -DE/DX = 0.0 ! ! D36 D(11,4,5,18) 117.7012 -DE/DX = 0.0 ! ! D37 D(3,4,11,15) -0.063 -DE/DX = 0.0 ! ! D38 D(3,4,11,16) 179.8902 -DE/DX = 0.0 ! ! D39 D(5,4,11,15) 179.453 -DE/DX = 0.0 ! ! D40 D(5,4,11,16) -0.5939 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -52.3138 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 129.3362 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 178.1733 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -0.1767 -DE/DX = 0.0 ! ! D45 D(18,5,6,1) 62.7964 -DE/DX = 0.0 ! ! D46 D(18,5,6,10) -115.5536 -DE/DX = 0.0 ! ! D47 D(4,5,18,17) 63.5279 -DE/DX = 0.0 ! ! D48 D(6,5,18,17) -53.0245 -DE/DX = 0.0 ! ! D49 D(9,5,18,17) -175.7092 -DE/DX = 0.0 ! ! D50 D(2,17,18,5) -3.8789 -DE/DX = 0.0 ! ! D51 D(19,17,18,5) 107.01 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349219 0.927714 1.624539 2 6 0 -0.389067 -0.486661 1.145421 3 6 0 0.917657 -0.882757 0.508449 4 6 0 1.435543 0.151010 -0.423938 5 6 0 0.438050 1.294323 -0.621019 6 6 0 0.068823 1.842443 0.734239 7 1 0 -0.686529 1.143940 2.631580 8 1 0 -0.741668 -1.199252 1.912293 9 1 0 0.752258 2.054650 -1.363220 10 1 0 0.130446 2.906990 0.905180 11 6 0 2.623151 0.126843 -1.028604 12 6 0 1.515537 -2.050092 0.762243 13 1 0 1.124715 -2.786533 1.448447 14 1 0 2.447111 -2.353529 0.306031 15 1 0 3.345814 -0.666938 -0.896391 16 1 0 2.963585 0.900028 -1.703713 17 16 0 -1.577979 -0.451274 -0.311642 18 8 0 -0.735967 0.704105 -1.225931 19 8 0 -2.838085 0.078714 0.190705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493853 0.000000 3 C 2.475568 1.506703 0.000000 4 C 2.825757 2.489722 1.485336 0.000000 5 C 2.407639 2.641276 2.499079 1.530032 0.000000 6 C 1.343176 2.409037 2.863252 2.463787 1.507809 7 H 1.083819 2.226210 3.344936 3.850362 3.444806 8 H 2.181926 1.104630 2.196431 3.467194 3.745307 9 H 3.377861 3.748888 3.486955 2.230017 1.108010 10 H 2.159882 3.441581 3.890923 3.326449 2.241561 11 C 4.063932 3.765133 2.508093 1.332898 2.510737 12 C 3.617761 2.493724 1.335868 2.501654 3.776176 13 H 3.999890 2.769977 2.133268 3.497370 4.626833 14 H 4.508267 3.497667 2.131519 2.798006 4.266448 15 H 4.748818 4.260379 2.813556 2.131053 3.518163 16 H 4.696030 4.613106 3.501115 2.129264 2.775972 17 S 2.675865 1.880903 2.662128 3.075170 2.684622 18 O 2.885265 2.676112 2.874139 2.380035 1.446580 19 O 2.995185 2.688646 3.889857 4.318207 3.587431 6 7 8 9 10 6 C 0.000000 7 H 2.158324 0.000000 8 H 3.361044 2.451726 0.000000 9 H 2.216180 4.342571 4.852698 0.000000 10 H 1.079944 2.599279 4.316953 2.501754 0.000000 11 C 3.546194 5.038394 4.661482 2.707147 4.205035 12 C 4.152782 4.306432 2.672363 4.684986 5.148939 13 H 4.801294 4.486538 2.493592 5.610815 5.805163 14 H 4.842086 5.240245 3.752432 5.009088 5.779185 15 H 4.437862 5.655586 4.987943 3.788338 5.133928 16 H 3.900180 5.672530 5.586715 2.517748 4.342913 17 S 3.011140 3.464382 2.490939 3.579871 3.959458 18 O 2.405363 3.882820 3.670321 2.014356 3.185123 19 O 3.443296 3.423706 2.998671 4.382872 4.161946 11 12 13 14 15 11 C 0.000000 12 C 3.028694 0.000000 13 H 4.107171 1.079798 0.000000 14 H 2.822142 1.080756 1.800372 0.000000 15 H 1.081578 2.830918 3.863189 2.257892 0.000000 16 H 1.081426 4.108649 5.187321 3.858945 1.803677 17 S 4.300901 3.644076 3.981947 4.494602 4.963082 18 O 3.414065 4.075256 4.774829 4.672047 4.318483 19 O 5.595903 4.879805 5.049291 5.819141 6.322846 16 17 18 19 16 H 0.000000 17 S 4.938591 0.000000 18 O 3.735418 1.697000 0.000000 19 O 6.158145 1.456402 2.610915 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 0.541197 -0.126100 1.716681 2 6 0 0.334378 0.960567 0.712701 3 6 0 -1.070906 0.939854 0.169651 4 6 0 -1.526201 -0.428581 -0.185758 5 6 0 -0.401466 -1.457477 -0.054067 6 6 0 0.171586 -1.360410 1.337220 7 1 0 1.002093 0.124714 2.665011 8 1 0 0.655993 1.954849 1.070715 9 1 0 -0.676122 -2.481390 -0.376328 10 1 0 0.277614 -2.259611 1.925839 11 6 0 -2.758546 -0.762322 -0.568590 12 6 0 -1.799802 2.049446 0.021122 13 1 0 -1.451751 3.035341 0.291001 14 1 0 -2.804814 2.052884 -0.376334 15 1 0 -3.569555 -0.052562 -0.659783 16 1 0 -3.050693 -1.772445 -0.821149 17 16 0 1.368768 0.430970 -0.766271 18 8 0 0.613050 -1.068918 -1.009248 19 8 0 2.733888 0.270523 -0.284801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649876 0.9800572 0.8639171 ********************************************************************** 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 -- -1.17483 -1.11394 -1.04105 -1.01048 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80178 -0.78429 -0.71286 Alpha occ. eigenvalues -- -0.64622 -0.64048 -0.61300 -0.60075 -0.56067 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47776 -0.47412 -0.45597 -0.43658 -0.41082 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36635 -0.32435 Alpha virt. eigenvalues -- -0.01178 -0.00285 0.01384 0.03072 0.04613 Alpha virt. eigenvalues -- 0.05557 0.11177 0.11456 0.12666 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18837 0.19455 Alpha virt. eigenvalues -- 0.19810 0.20258 0.20494 0.20580 0.20896 Alpha virt. eigenvalues -- 0.21124 0.21381 0.21588 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22674 0.23115 0.26569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422798 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909724 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047501 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838378 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269283 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818495 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850704 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830683 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320790 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.384514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838190 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834867 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840584 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841005 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812580 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572675 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659598 Mulliken charges: 1 1 C -0.062033 2 C -0.422798 3 C 0.090276 4 C -0.047501 5 C 0.161622 6 C -0.269283 7 H 0.154403 8 H 0.181505 9 H 0.149296 10 H 0.169317 11 C -0.320790 12 C -0.384514 13 H 0.161810 14 H 0.165133 15 H 0.159416 16 H 0.158995 17 S 1.187420 18 O -0.572675 19 O -0.659598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092370 2 C -0.241293 3 C 0.090276 4 C -0.047501 5 C 0.310918 6 C -0.099965 11 C -0.002379 12 C -0.057572 17 S 1.187420 18 O -0.572675 19 O -0.659598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6580 Y= 1.1135 Z= 0.5400 Tot= 3.8616 N-N= 3.512251713243D+02 E-N=-6.304202170177D+02 KE=-3.450274732239D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|KK3015|22-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-0.3492186527,0.9277135851,1.6245391391|C ,-0.389066982,-0.486660892,1.145420766|C,0.9176570987,-0.8827568165,0. 5084485872|C,1.4355434506,0.1510098518,-0.4239377743|C,0.438050342,1.2 943234606,-0.6210186719|C,0.0688233474,1.8424430945,0.7342394864|H,-0. 6865292947,1.1439398453,2.6315795648|H,-0.7416682583,-1.1992518011,1.9 122934772|H,0.752258154,2.0546495848,-1.3632201912|H,0.1304459122,2.90 69900838,0.9051796619|C,2.6231511556,0.1268427863,-1.0286043046|C,1.51 55370003,-2.0500924608,0.7622427435|H,1.1247148564,-2.7865331017,1.448 4472146|H,2.4471111167,-2.3535290013,0.3060314646|H,3.3458141102,-0.66 69384117,-0.8963913523|H,2.9635852488,0.900028151,-1.7037133097|S,-1.5 779789668,-0.4512737537,-0.3116420085|O,-0.7359667188,0.7041053905,-1. 2259312711|O,-2.8380849496,0.0787142552,0.1907054282||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0340881|RMSD=6.094e-009|RMSF=2.408e-005|Dipol e=1.4101413,-0.5150268,0.233422|PG=C01 [X(C8H8O2S1)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:35:23 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3492186527,0.9277135851,1.6245391391 C,0,-0.389066982,-0.486660892,1.145420766 C,0,0.9176570987,-0.8827568165,0.5084485872 C,0,1.4355434506,0.1510098518,-0.4239377743 C,0,0.438050342,1.2943234606,-0.6210186719 C,0,0.0688233474,1.8424430945,0.7342394864 H,0,-0.6865292947,1.1439398453,2.6315795648 H,0,-0.7416682583,-1.1992518011,1.9122934772 H,0,0.752258154,2.0546495848,-1.3632201912 H,0,0.1304459122,2.9069900838,0.9051796619 C,0,2.6231511556,0.1268427863,-1.0286043046 C,0,1.5155370003,-2.0500924608,0.7622427435 H,0,1.1247148564,-2.7865331017,1.4484472146 H,0,2.4471111167,-2.3535290013,0.3060314646 H,0,3.3458141102,-0.6669384117,-0.8963913523 H,0,2.9635852488,0.900028151,-1.7037133097 S,0,-1.5779789668,-0.4512737537,-0.3116420085 O,0,-0.7359667188,0.7041053905,-1.2259312711 O,0,-2.8380849496,0.0787142552,0.1907054282 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(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1046 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.8809 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4853 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.53 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3329 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5078 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.108 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.4466 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.697 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4564 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1359 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5936 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.2309 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.1836 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 113.3676 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.3298 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 113.6246 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 103.0412 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 110.3752 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6313 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 122.5178 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 124.847 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9389 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.6483 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.4113 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.3916 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 114.4673 calculate D2E/DX2 analytically ! ! A18 A(4,5,18) 106.1459 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 114.9654 calculate D2E/DX2 analytically ! ! A20 A(6,5,18) 108.9924 calculate D2E/DX2 analytically ! ! A21 A(9,5,18) 103.2981 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1139 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.7432 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 119.1198 calculate D2E/DX2 analytically ! ! A25 A(4,11,15) 123.5853 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 123.4168 calculate D2E/DX2 analytically ! ! A27 A(15,11,16) 112.998 calculate D2E/DX2 analytically ! ! A28 A(3,12,13) 123.6913 calculate D2E/DX2 analytically ! ! A29 A(3,12,14) 123.4306 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 112.8768 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 96.6925 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 106.6515 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.554 calculate D2E/DX2 analytically ! ! A34 A(5,18,17) 117.0765 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.6917 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.8415 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -59.7206 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -131.4758 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -2.009 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 118.1118 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0947 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 178.1293 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -177.7647 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.4593 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -45.2426 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 135.4413 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -174.5733 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,12) 6.1106 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 65.9947 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,12) -113.3214 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 57.7214 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,19) -57.1879 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,18) -58.5105 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,19) -173.4198 calculate D2E/DX2 analytically ! ! D21 D(8,2,17,18) 179.8325 calculate D2E/DX2 analytically ! ! D22 D(8,2,17,19) 64.9232 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -6.1889 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 173.3706 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) 173.1085 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,11) -7.3321 calculate D2E/DX2 analytically ! ! D27 D(2,3,12,13) -1.1138 calculate D2E/DX2 analytically ! ! D28 D(2,3,12,14) 179.3368 calculate D2E/DX2 analytically ! ! D29 D(4,3,12,13) 179.6554 calculate D2E/DX2 analytically ! ! D30 D(4,3,12,14) 0.1059 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 54.2328 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -175.9777 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,18) -62.7228 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -125.3432 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,9) 4.4463 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,18) 117.7012 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,15) -0.063 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,16) 179.8902 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,15) 179.453 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,16) -0.5939 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -52.3138 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,10) 129.3362 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) 178.1733 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,10) -0.1767 calculate D2E/DX2 analytically ! ! D45 D(18,5,6,1) 62.7964 calculate D2E/DX2 analytically ! ! D46 D(18,5,6,10) -115.5536 calculate D2E/DX2 analytically ! ! D47 D(4,5,18,17) 63.5279 calculate D2E/DX2 analytically ! ! D48 D(6,5,18,17) -53.0245 calculate D2E/DX2 analytically ! ! D49 D(9,5,18,17) -175.7092 calculate D2E/DX2 analytically ! ! D50 D(2,17,18,5) -3.8789 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,5) 107.01 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 -0.349219 0.927714 1.624539 2 6 0 -0.389067 -0.486661 1.145421 3 6 0 0.917657 -0.882757 0.508449 4 6 0 1.435543 0.151010 -0.423938 5 6 0 0.438050 1.294323 -0.621019 6 6 0 0.068823 1.842443 0.734239 7 1 0 -0.686529 1.143940 2.631580 8 1 0 -0.741668 -1.199252 1.912293 9 1 0 0.752258 2.054650 -1.363220 10 1 0 0.130446 2.906990 0.905180 11 6 0 2.623151 0.126843 -1.028604 12 6 0 1.515537 -2.050092 0.762243 13 1 0 1.124715 -2.786533 1.448447 14 1 0 2.447111 -2.353529 0.306031 15 1 0 3.345814 -0.666938 -0.896391 16 1 0 2.963585 0.900028 -1.703713 17 16 0 -1.577979 -0.451274 -0.311642 18 8 0 -0.735967 0.704105 -1.225931 19 8 0 -2.838085 0.078714 0.190705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493853 0.000000 3 C 2.475568 1.506703 0.000000 4 C 2.825757 2.489722 1.485336 0.000000 5 C 2.407639 2.641276 2.499079 1.530032 0.000000 6 C 1.343176 2.409037 2.863252 2.463787 1.507809 7 H 1.083819 2.226210 3.344936 3.850362 3.444806 8 H 2.181926 1.104630 2.196431 3.467194 3.745307 9 H 3.377861 3.748888 3.486955 2.230017 1.108010 10 H 2.159882 3.441581 3.890923 3.326449 2.241561 11 C 4.063932 3.765133 2.508093 1.332898 2.510737 12 C 3.617761 2.493724 1.335868 2.501654 3.776176 13 H 3.999890 2.769977 2.133268 3.497370 4.626833 14 H 4.508267 3.497667 2.131519 2.798006 4.266448 15 H 4.748818 4.260379 2.813556 2.131053 3.518163 16 H 4.696030 4.613106 3.501115 2.129264 2.775972 17 S 2.675865 1.880903 2.662128 3.075170 2.684622 18 O 2.885265 2.676112 2.874139 2.380035 1.446580 19 O 2.995185 2.688646 3.889857 4.318207 3.587431 6 7 8 9 10 6 C 0.000000 7 H 2.158324 0.000000 8 H 3.361044 2.451726 0.000000 9 H 2.216180 4.342571 4.852698 0.000000 10 H 1.079944 2.599279 4.316953 2.501754 0.000000 11 C 3.546194 5.038394 4.661482 2.707147 4.205035 12 C 4.152782 4.306432 2.672363 4.684986 5.148939 13 H 4.801294 4.486538 2.493592 5.610815 5.805163 14 H 4.842086 5.240245 3.752432 5.009088 5.779185 15 H 4.437862 5.655586 4.987943 3.788338 5.133928 16 H 3.900180 5.672530 5.586715 2.517748 4.342913 17 S 3.011140 3.464382 2.490939 3.579871 3.959458 18 O 2.405363 3.882820 3.670321 2.014356 3.185123 19 O 3.443296 3.423706 2.998671 4.382872 4.161946 11 12 13 14 15 11 C 0.000000 12 C 3.028694 0.000000 13 H 4.107171 1.079798 0.000000 14 H 2.822142 1.080756 1.800372 0.000000 15 H 1.081578 2.830918 3.863189 2.257892 0.000000 16 H 1.081426 4.108649 5.187321 3.858945 1.803677 17 S 4.300901 3.644076 3.981947 4.494602 4.963082 18 O 3.414065 4.075256 4.774829 4.672047 4.318483 19 O 5.595903 4.879805 5.049291 5.819141 6.322846 16 17 18 19 16 H 0.000000 17 S 4.938591 0.000000 18 O 3.735418 1.697000 0.000000 19 O 6.158145 1.456402 2.610915 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 0.541197 -0.126100 1.716681 2 6 0 0.334378 0.960567 0.712701 3 6 0 -1.070906 0.939854 0.169651 4 6 0 -1.526201 -0.428581 -0.185758 5 6 0 -0.401466 -1.457477 -0.054067 6 6 0 0.171586 -1.360410 1.337220 7 1 0 1.002093 0.124714 2.665011 8 1 0 0.655993 1.954849 1.070715 9 1 0 -0.676122 -2.481390 -0.376328 10 1 0 0.277614 -2.259611 1.925839 11 6 0 -2.758546 -0.762322 -0.568590 12 6 0 -1.799802 2.049446 0.021122 13 1 0 -1.451751 3.035341 0.291001 14 1 0 -2.804814 2.052884 -0.376334 15 1 0 -3.569555 -0.052562 -0.659783 16 1 0 -3.050693 -1.772445 -0.821149 17 16 0 1.368768 0.430970 -0.766271 18 8 0 0.613050 -1.068918 -1.009248 19 8 0 2.733888 0.270523 -0.284801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649876 0.9800572 0.8639171 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 351.2251713243 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Endo\Xylylene-SO2_v2_Opt_Freq_Minimise_1.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) = -0.340880639939E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.03D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.14D-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=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.08D-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 -- -1.17483 -1.11394 -1.04105 -1.01048 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80178 -0.78429 -0.71286 Alpha occ. eigenvalues -- -0.64622 -0.64048 -0.61300 -0.60075 -0.56067 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47776 -0.47412 -0.45597 -0.43658 -0.41082 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36635 -0.32435 Alpha virt. eigenvalues -- -0.01178 -0.00285 0.01384 0.03072 0.04613 Alpha virt. eigenvalues -- 0.05557 0.11177 0.11456 0.12666 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18837 0.19455 Alpha virt. eigenvalues -- 0.19810 0.20258 0.20494 0.20580 0.20896 Alpha virt. eigenvalues -- 0.21124 0.21381 0.21588 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22674 0.23115 0.26569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422798 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909724 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047501 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838378 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269283 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818495 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850704 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830683 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320790 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.384514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838190 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834867 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840584 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841005 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812580 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572675 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659598 Mulliken charges: 1 1 C -0.062033 2 C -0.422798 3 C 0.090276 4 C -0.047501 5 C 0.161622 6 C -0.269283 7 H 0.154403 8 H 0.181505 9 H 0.149296 10 H 0.169317 11 C -0.320790 12 C -0.384514 13 H 0.161810 14 H 0.165133 15 H 0.159416 16 H 0.158995 17 S 1.187420 18 O -0.572675 19 O -0.659598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092370 2 C -0.241294 3 C 0.090276 4 C -0.047501 5 C 0.310918 6 C -0.099965 11 C -0.002379 12 C -0.057572 17 S 1.187420 18 O -0.572675 19 O -0.659598 APT charges: 1 1 C 0.005109 2 C -0.587175 3 C 0.227603 4 C -0.057904 5 C 0.368099 6 C -0.387657 7 H 0.172488 8 H 0.174019 9 H 0.105464 10 H 0.204251 11 C -0.411146 12 C -0.514705 13 H 0.210546 14 H 0.186279 15 H 0.174675 16 H 0.206531 17 S 1.476193 18 O -0.777501 19 O -0.775155 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177597 2 C -0.413156 3 C 0.227603 4 C -0.057904 5 C 0.473562 6 C -0.183406 11 C -0.029940 12 C -0.117880 17 S 1.476193 18 O -0.777501 19 O -0.775155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6580 Y= 1.1135 Z= 0.5400 Tot= 3.8616 N-N= 3.512251713243D+02 E-N=-6.304202170144D+02 KE=-3.450274732201D+01 Exact polarizability: 118.134 7.056 107.611 5.886 8.025 57.164 Approx polarizability: 88.052 8.802 85.192 7.790 8.347 44.196 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5123 -0.2065 -0.1100 0.2549 1.3724 1.7448 Low frequencies --- 61.4577 114.8231 173.1518 Diagonal vibrational polarizability: 21.1017659 25.9772609 22.2686246 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 -- 61.4577 114.8230 173.1518 Red. masses -- 3.9435 6.6758 5.4204 Frc consts -- 0.0088 0.0519 0.0957 IR Inten -- 0.3057 3.4069 5.4753 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 0.12 3 6 0.01 -0.01 -0.05 0.07 -0.02 0.03 -0.01 -0.02 0.09 4 6 -0.03 -0.02 0.04 0.02 0.00 0.01 0.01 -0.03 0.10 5 6 0.01 0.01 -0.09 -0.03 -0.06 0.05 0.03 0.01 0.10 6 6 0.02 -0.06 -0.09 -0.09 -0.13 0.07 0.20 0.00 0.03 7 1 -0.04 -0.11 0.00 -0.03 -0.21 0.12 0.20 -0.01 0.03 8 1 -0.05 -0.03 0.10 0.04 -0.14 0.22 -0.06 0.03 0.14 9 1 0.03 0.02 -0.16 -0.07 -0.03 0.00 0.06 -0.01 0.12 10 1 0.04 -0.09 -0.14 -0.15 -0.15 0.05 0.35 -0.03 -0.03 11 6 -0.10 -0.06 0.30 0.02 0.08 -0.06 0.10 -0.02 -0.21 12 6 0.09 0.01 -0.26 0.22 0.05 -0.19 0.06 -0.01 -0.18 13 1 0.11 0.03 -0.34 0.28 0.03 -0.22 0.06 0.02 -0.28 14 1 0.13 0.02 -0.36 0.28 0.13 -0.36 0.11 -0.03 -0.30 15 1 -0.13 -0.08 0.45 0.06 0.12 -0.08 0.12 -0.03 -0.37 16 1 -0.13 -0.07 0.38 -0.03 0.10 -0.09 0.17 -0.02 -0.30 17 16 0.03 0.05 0.04 -0.11 0.03 0.02 -0.10 0.08 0.04 18 8 -0.02 0.10 -0.09 0.06 -0.10 0.13 -0.15 0.12 -0.05 19 8 0.00 -0.02 0.10 0.01 0.31 -0.26 -0.10 -0.25 -0.05 4 5 6 A A A Frequencies -- 217.2052 288.5754 300.3974 Red. masses -- 6.8336 8.0430 3.0538 Frc consts -- 0.1900 0.3946 0.1624 IR Inten -- 19.7745 10.7102 2.0079 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 -0.01 -0.01 0.04 0.02 0.11 -0.03 0.00 0.02 0.01 4 6 -0.04 0.00 0.07 0.18 0.08 -0.10 0.04 0.01 -0.02 5 6 -0.07 -0.04 0.06 0.14 -0.01 -0.09 0.01 -0.01 -0.03 6 6 0.18 -0.04 -0.05 0.07 0.00 -0.06 0.08 -0.02 -0.05 7 1 0.47 -0.04 -0.23 -0.22 0.03 0.08 0.15 -0.06 -0.07 8 1 0.05 -0.02 -0.10 0.08 0.01 0.03 -0.05 0.03 0.06 9 1 -0.13 -0.03 0.10 0.01 0.00 -0.03 -0.04 0.00 -0.03 10 1 0.36 -0.04 -0.09 0.13 -0.01 -0.10 0.20 -0.04 -0.10 11 6 -0.03 0.10 -0.08 0.16 -0.06 0.11 -0.04 0.25 0.04 12 6 0.06 0.03 -0.05 0.12 0.19 0.07 -0.19 -0.11 -0.08 13 1 0.13 0.03 -0.12 0.20 0.11 0.26 -0.41 -0.03 -0.10 14 1 0.06 0.07 -0.04 0.15 0.35 -0.01 -0.16 -0.34 -0.16 15 1 0.04 0.17 -0.15 0.06 -0.16 0.22 0.09 0.42 0.16 16 1 -0.09 0.13 -0.13 0.24 -0.10 0.16 -0.27 0.33 -0.01 17 16 -0.03 -0.13 -0.05 -0.20 0.03 -0.06 -0.02 0.01 0.03 18 8 -0.13 -0.05 -0.05 0.23 -0.23 -0.03 0.12 -0.09 0.07 19 8 -0.11 0.30 0.34 -0.29 -0.11 0.15 -0.01 -0.05 -0.02 7 8 9 A A A Frequencies -- 349.0629 362.3356 394.3800 Red. masses -- 3.9289 4.6315 2.7059 Frc consts -- 0.2821 0.3583 0.2480 IR Inten -- 8.4731 12.1641 5.3207 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 -0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 2 6 -0.04 0.00 -0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 3 6 -0.07 0.00 -0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 4 6 -0.11 0.02 -0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 5 6 -0.10 0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 6 6 -0.06 -0.02 -0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 7 1 0.63 -0.12 -0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 8 1 -0.14 0.01 0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 9 1 -0.09 0.05 -0.06 -0.21 0.10 -0.01 0.09 -0.08 0.08 10 1 -0.05 -0.02 -0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 11 6 -0.09 -0.12 -0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 12 6 0.04 0.08 0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 13 1 0.16 0.03 0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 14 1 0.04 0.22 0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 15 1 -0.18 -0.23 -0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 16 1 0.03 -0.17 0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 17 16 0.01 0.09 0.03 0.02 -0.14 0.11 0.00 0.02 0.05 18 8 0.12 -0.04 0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 19 8 0.00 -0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 10 11 12 A A A Frequencies -- 445.6581 470.3996 529.7110 Red. masses -- 3.3183 3.8486 3.1624 Frc consts -- 0.3883 0.5018 0.5228 IR Inten -- 15.1888 4.2971 20.8830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 2 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 3 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 4 6 -0.08 -0.03 0.22 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 5 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 6 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 7 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 8 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 9 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 10 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 11 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 12 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 13 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 14 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 15 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 16 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 17 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 18 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 19 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 13 14 15 A A A Frequencies -- 559.9840 609.6247 615.4106 Red. masses -- 2.6937 2.2178 1.5994 Frc consts -- 0.4977 0.4856 0.3569 IR Inten -- 8.0502 10.6637 7.2726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.07 -0.09 0.03 -0.12 0.02 -0.02 0.04 2 6 0.15 0.02 0.01 0.03 0.12 -0.01 -0.01 -0.06 -0.01 3 6 0.16 -0.02 -0.03 0.05 -0.02 0.03 0.01 0.02 -0.10 4 6 -0.10 0.06 -0.01 0.04 -0.02 0.01 0.03 0.02 -0.10 5 6 -0.11 0.07 -0.03 -0.07 -0.09 0.00 0.03 0.04 0.03 6 6 0.07 0.03 -0.10 0.00 -0.02 -0.07 0.03 -0.03 0.06 7 1 -0.27 -0.02 0.17 -0.12 -0.02 -0.08 0.09 0.02 0.00 8 1 0.17 0.01 0.02 0.05 0.10 -0.01 -0.02 -0.06 0.00 9 1 -0.19 0.08 0.00 0.00 -0.07 -0.11 0.07 0.03 0.02 10 1 0.32 -0.04 -0.26 0.22 0.02 -0.06 0.06 -0.05 0.01 11 6 -0.08 -0.05 -0.03 0.04 -0.01 0.01 0.00 0.01 0.01 12 6 0.05 -0.11 0.01 0.05 -0.04 0.01 -0.02 0.01 0.00 13 1 0.00 -0.01 -0.34 -0.14 -0.09 0.45 0.11 0.05 -0.29 14 1 -0.10 -0.37 0.36 0.23 0.00 -0.44 -0.17 -0.03 0.39 15 1 -0.18 -0.19 -0.17 -0.05 -0.07 0.40 -0.15 -0.08 0.60 16 1 0.08 -0.13 0.07 0.15 0.06 -0.38 0.11 0.10 -0.48 17 16 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.04 0.00 18 8 0.00 -0.06 0.08 -0.03 0.10 0.14 0.00 0.09 0.03 19 8 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.02 0.00 -0.01 16 17 18 A A A Frequencies -- 629.5106 699.5477 752.7970 Red. masses -- 2.6847 3.4280 4.6452 Frc consts -- 0.6268 0.9884 1.5510 IR Inten -- 58.3860 41.8682 4.2498 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 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 4 6 -0.01 0.03 -0.01 0.09 -0.03 -0.11 -0.11 -0.07 0.35 5 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 6 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 7 1 -0.11 0.09 0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 8 1 0.02 -0.06 -0.02 -0.25 0.13 0.34 -0.19 0.05 0.26 9 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 10 1 0.02 -0.02 0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 11 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 12 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 13 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 14 1 0.10 0.02 -0.32 -0.12 0.05 0.37 -0.03 0.07 0.06 15 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 16 1 0.17 0.06 -0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 17 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 18 8 -0.12 -0.20 -0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 19 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6688 841.1377 860.3553 Red. masses -- 2.2657 3.9836 1.9114 Frc consts -- 0.8969 1.6606 0.8336 IR Inten -- 11.3665 4.9011 7.3653 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 2 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 3 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 4 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 5 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 6 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 7 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 8 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 9 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 10 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 11 6 -0.13 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 12 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 13 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 14 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 15 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 16 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 17 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1253 947.8180 965.4125 Red. masses -- 1.7851 1.5816 1.5878 Frc consts -- 0.9099 0.8371 0.8719 IR Inten -- 7.6623 4.3779 1.9311 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 2 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 3 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 4 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 6 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 7 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 8 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 9 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.03 0.02 0.01 10 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 11 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 12 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 13 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 14 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 15 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 16 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.3031 1030.3175 1041.7944 Red. masses -- 3.5233 1.3596 1.3570 Frc consts -- 2.1908 0.8504 0.8678 IR Inten -- 105.1520 35.2058 108.5727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 3 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 4 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 5 6 0.29 0.11 -0.15 0.01 0.00 0.00 0.02 0.01 0.01 6 6 -0.07 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 7 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 0.01 -0.04 -0.01 8 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 -0.03 -0.02 0.08 9 1 0.52 -0.07 0.03 0.02 0.00 0.00 0.06 -0.03 0.11 10 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 -0.01 -0.04 11 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 -0.04 -0.02 0.15 12 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 -0.02 0.00 0.04 13 1 -0.14 0.06 0.06 0.24 0.08 -0.60 0.07 0.03 -0.19 14 1 -0.01 -0.11 0.05 0.24 0.09 -0.61 0.07 0.03 -0.19 15 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 0.15 0.09 -0.63 16 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 0.19 0.10 -0.62 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4708 1076.5994 1086.2139 Red. masses -- 1.7452 4.3641 1.5928 Frc consts -- 1.1761 2.9803 1.1073 IR Inten -- 36.4782 182.0115 51.7717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 -0.03 0.03 -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 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 4 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 5 6 0.03 0.05 0.13 0.00 -0.04 -0.06 0.01 -0.01 -0.07 6 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 7 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 8 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 9 1 0.24 -0.19 0.70 -0.15 0.01 -0.04 0.00 0.06 -0.26 10 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 11 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 12 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 13 1 -0.02 -0.01 0.06 0.10 -0.08 0.11 0.05 -0.05 0.08 14 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 15 1 -0.07 -0.05 0.10 0.06 0.05 0.03 0.05 0.05 -0.01 16 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 17 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 18 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 19 8 0.01 0.00 0.00 -0.35 0.04 -0.11 0.12 -0.01 0.04 31 32 33 A A A Frequencies -- 1115.4386 1146.6387 1192.4382 Red. masses -- 1.7666 1.1694 1.2258 Frc consts -- 1.2950 0.9059 1.0269 IR Inten -- 89.0629 1.9928 3.3234 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 3 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 4 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 5 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 6 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 7 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 8 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 9 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.36 10 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 13 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 14 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 15 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 16 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.3076 1230.0651 1262.9513 Red. masses -- 1.9582 2.0931 1.8215 Frc consts -- 1.6567 1.8659 1.7118 IR Inten -- 21.0945 8.1391 42.6067 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 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 4 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 5 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 6 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 7 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 8 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 9 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 10 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 11 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 12 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 13 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 14 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 15 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 16 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 17 16 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.03 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 19 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3404 1313.6600 1330.6918 Red. masses -- 2.1594 2.4584 1.2076 Frc consts -- 2.1878 2.4996 1.2599 IR Inten -- 13.8618 7.4419 18.6986 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 0.10 0.06 0.04 -0.15 -0.10 -0.07 -0.07 0.01 -0.02 4 6 0.03 -0.07 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 5 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 -0.02 0.01 -0.01 6 6 0.07 0.03 0.16 0.04 0.01 0.09 0.01 0.00 0.01 7 1 -0.07 -0.62 0.14 0.00 -0.13 0.00 0.00 0.04 -0.02 8 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 -0.07 0.05 -0.06 9 1 -0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.03 10 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 -0.01 -0.02 -0.02 11 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 12 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.02 0.05 0.00 13 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 14 1 -0.02 0.29 0.04 0.00 -0.25 -0.02 -0.01 -0.57 -0.08 15 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 -0.24 -0.33 -0.12 16 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 -0.39 0.16 -0.08 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.2218 1734.2774 1790.8431 Red. masses -- 1.4361 8.5862 9.7845 Frc consts -- 1.5426 15.2155 18.4886 IR Inten -- 48.4875 12.5702 9.0821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.15 0.55 0.12 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 3 6 0.07 0.09 0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 4 6 -0.01 -0.11 -0.02 0.01 -0.01 0.00 0.24 0.00 0.07 5 6 0.01 0.02 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 7 1 -0.01 -0.04 0.01 0.11 0.02 0.30 0.00 0.02 0.00 8 1 -0.16 0.06 -0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 9 1 -0.15 0.06 -0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 10 1 0.00 0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 11 6 -0.07 0.00 -0.02 -0.01 0.00 0.00 -0.20 -0.05 -0.06 12 6 -0.05 0.04 -0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 13 1 0.47 -0.17 0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 14 1 -0.02 -0.37 -0.06 0.00 0.01 0.00 0.26 0.01 0.10 15 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 16 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9733 2706.3350 2719.9814 Red. masses -- 9.9169 1.0677 1.0706 Frc consts -- 19.0356 4.6075 4.6666 IR Inten -- 0.7835 56.4601 41.4454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 3 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 8 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 9 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 10 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 11 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 13 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 14 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 15 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 16 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7834 2728.9427 2756.4108 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7831 4.7973 4.8031 IR Inten -- 86.1986 70.7885 107.4767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 2 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 7 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 8 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 9 1 -0.02 -0.09 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 11 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 13 1 -0.03 -0.11 -0.03 0.16 0.59 0.14 0.00 -0.01 0.00 14 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 15 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 16 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3252 2781.2507 2789.7483 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8985 4.8099 4.8371 IR Inten -- 153.5798 176.4286 145.1654 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 8 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 9 1 0.02 0.05 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 10 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 0.01 -0.06 0.04 11 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 12 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.01 13 1 0.01 0.03 0.01 0.11 0.32 0.09 0.21 0.58 0.16 14 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 15 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 -0.25 0.21 -0.03 16 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 -0.09 -0.31 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.936751841.465182089.02123 X 0.99940 -0.01030 0.03313 Y 0.01005 0.99992 0.00782 Z -0.03321 -0.00748 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) 0.07991 0.04704 0.04146 Rotational constants (GHZ): 1.66499 0.98006 0.86392 Zero-point vibrational energy 353089.0 (Joules/Mol) 84.39030 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.42 165.20 249.13 312.51 415.20 (Kelvin) 432.20 502.22 521.32 567.42 641.20 676.80 762.14 805.69 877.11 885.44 905.72 1006.49 1083.11 1179.32 1210.21 1237.86 1338.24 1363.70 1389.01 1478.06 1482.40 1498.91 1538.73 1548.98 1562.82 1604.87 1649.76 1715.65 1724.10 1769.79 1817.10 1886.72 1890.06 1914.57 1942.67 2495.24 2576.62 2596.95 3893.81 3913.44 3918.91 3926.33 3965.86 3990.19 4001.59 4013.82 Zero-point correction= 0.134485 (Hartree/Particle) Thermal correction to Energy= 0.144079 Thermal correction to Enthalpy= 0.145023 Thermal correction to Gibbs Free Energy= 0.099699 Sum of electronic and zero-point Energies= 0.100396 Sum of electronic and thermal Energies= 0.109991 Sum of electronic and thermal Enthalpies= 0.110935 Sum of electronic and thermal Free Energies= 0.065611 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.411 37.982 95.392 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.020 24.315 Vibration 1 0.597 1.973 4.410 Vibration 2 0.608 1.937 3.186 Vibration 3 0.627 1.876 2.401 Vibration 4 0.646 1.815 1.982 Vibration 5 0.685 1.695 1.482 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 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138608D-45 -45.858213 -105.592437 Total V=0 0.100054D+17 16.000233 36.841898 Vib (Bot) 0.221499D-59 -59.654628 -137.359858 Vib (Bot) 1 0.335950D+01 0.526275 1.211793 Vib (Bot) 2 0.178185D+01 0.250871 0.577652 Vib (Bot) 3 0.116266D+01 0.065453 0.150712 Vib (Bot) 4 0.911738D+00 -0.040130 -0.092403 Vib (Bot) 5 0.663194D+00 -0.178359 -0.410687 Vib (Bot) 6 0.632942D+00 -0.198636 -0.457376 Vib (Bot) 7 0.528878D+00 -0.276644 -0.636997 Vib (Bot) 8 0.505070D+00 -0.296648 -0.683057 Vib (Bot) 9 0.453792D+00 -0.343143 -0.790116 Vib (Bot) 10 0.386148D+00 -0.413246 -0.951534 Vib (Bot) 11 0.358456D+00 -0.445564 -1.025950 Vib (Bot) 12 0.301999D+00 -0.519995 -1.197333 Vib (Bot) 13 0.277552D+00 -0.556655 -1.281746 Vib (Bot) 14 0.242510D+00 -0.615271 -1.416714 Vib (Bot) 15 0.238781D+00 -0.622000 -1.432208 Vib (V=0) 0.159888D+03 2.203817 5.074477 Vib (V=0) 1 0.389651D+01 0.590676 1.360081 Vib (V=0) 2 0.235067D+01 0.371192 0.854702 Vib (V=0) 3 0.176562D+01 0.246896 0.568499 Vib (V=0) 4 0.153984D+01 0.187475 0.431678 Vib (V=0) 5 0.133056D+01 0.124034 0.285598 Vib (V=0) 6 0.130661D+01 0.116145 0.267434 Vib (V=0) 7 0.122781D+01 0.089132 0.205235 Vib (V=0) 8 0.121070D+01 0.083037 0.191200 Vib (V=0) 9 0.117522D+01 0.070121 0.161459 Vib (V=0) 10 0.113175D+01 0.053751 0.123767 Vib (V=0) 11 0.111522D+01 0.047359 0.109048 Vib (V=0) 12 0.108413D+01 0.035080 0.080774 Vib (V=0) 13 0.107187D+01 0.030142 0.069405 Vib (V=0) 14 0.105571D+01 0.023544 0.054211 Vib (V=0) 15 0.105409D+01 0.022878 0.052678 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730973D+06 5.863902 13.502132 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002196 0.000006862 -0.000000492 2 6 -0.000018933 0.000006472 -0.000005724 3 6 0.000002162 0.000000231 0.000001132 4 6 0.000009904 0.000006189 -0.000007726 5 6 0.000010447 0.000016687 -0.000003456 6 6 0.000001253 0.000008960 0.000017637 7 1 -0.000001501 -0.000000913 -0.000005557 8 1 0.000005781 -0.000001689 0.000006960 9 1 -0.000003441 0.000005801 -0.000000961 10 1 0.000003024 -0.000007050 -0.000002291 11 6 0.000001146 -0.000002360 0.000002112 12 6 0.000006302 -0.000018171 0.000003928 13 1 0.000000323 -0.000001349 -0.000001821 14 1 0.000000630 -0.000000755 -0.000000280 15 1 -0.000000229 0.000000838 0.000000941 16 1 -0.000000644 -0.000000769 0.000001865 17 16 -0.000106798 0.000061021 0.000026765 18 8 -0.000010455 -0.000029776 -0.000003159 19 8 0.000103227 -0.000050229 -0.000029873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106798 RMS 0.000024076 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117896 RMS 0.000012472 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 0.02933 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04933 Eigenvalues --- 0.05571 0.05671 0.08166 0.08477 0.08556 Eigenvalues --- 0.08651 0.09524 0.09726 0.09956 0.10555 Eigenvalues --- 0.10639 0.10683 0.13683 0.14405 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25077 0.25900 Eigenvalues --- 0.26171 0.26821 0.26903 0.27140 0.27829 Eigenvalues --- 0.28046 0.28224 0.30541 0.32661 0.34458 Eigenvalues --- 0.36097 0.43426 0.48634 0.64702 0.77180 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 79.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062272 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82297 0.00001 0.00000 0.00000 0.00000 2.82298 R2 2.53824 0.00000 0.00000 0.00000 0.00000 2.53823 R3 2.04812 0.00000 0.00000 -0.00001 -0.00001 2.04811 R4 2.84726 0.00001 0.00000 0.00003 0.00003 2.84728 R5 2.08745 0.00000 0.00000 0.00001 0.00001 2.08746 R6 3.55439 0.00000 0.00000 0.00004 0.00004 3.55444 R7 2.80688 0.00001 0.00000 0.00004 0.00004 2.80692 R8 2.52443 0.00002 0.00000 0.00002 0.00002 2.52445 R9 2.89134 0.00001 0.00000 0.00001 0.00001 2.89135 R10 2.51881 0.00000 0.00000 -0.00001 -0.00001 2.51880 R11 2.84935 0.00001 0.00000 0.00002 0.00002 2.84936 R12 2.09383 0.00000 0.00000 -0.00001 -0.00001 2.09383 R13 2.73364 0.00002 0.00000 0.00009 0.00009 2.73373 R14 2.04080 -0.00001 0.00000 -0.00003 -0.00003 2.04077 R15 2.04389 0.00000 0.00000 0.00000 0.00000 2.04388 R16 2.04360 0.00000 0.00000 -0.00001 -0.00001 2.04359 R17 2.04052 0.00000 0.00000 -0.00001 -0.00001 2.04051 R18 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R19 3.20687 -0.00001 0.00000 -0.00015 -0.00015 3.20672 R20 2.75220 -0.00012 0.00000 -0.00026 -0.00026 2.75194 A1 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A2 2.06985 0.00000 0.00000 -0.00002 -0.00002 2.06983 A3 2.18569 0.00000 0.00000 -0.00001 -0.00001 2.18568 A4 1.94052 0.00000 0.00000 0.00012 0.00012 1.94064 A5 1.97864 0.00000 0.00000 -0.00004 -0.00004 1.97860 A6 1.82090 0.00000 0.00000 -0.00010 -0.00010 1.82079 A7 1.98312 0.00000 0.00000 -0.00007 -0.00007 1.98305 A8 1.79841 0.00000 0.00000 -0.00002 -0.00002 1.79838 A9 1.92641 0.00000 0.00000 0.00013 0.00013 1.92654 A10 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A11 2.13834 0.00000 0.00000 0.00001 0.00001 2.13835 A12 2.17899 0.00000 0.00000 -0.00001 -0.00001 2.17898 A13 1.95370 0.00000 0.00000 -0.00005 -0.00005 1.95365 A14 2.19298 0.00000 0.00000 -0.00002 -0.00002 2.19296 A15 2.13648 0.00001 0.00000 0.00007 0.00007 2.13655 A16 1.89179 0.00000 0.00000 -0.00014 -0.00014 1.89165 A17 1.99783 0.00000 0.00000 0.00011 0.00011 1.99794 A18 1.85259 0.00000 0.00000 -0.00003 -0.00003 1.85256 A19 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A20 1.90228 0.00000 0.00000 0.00007 0.00007 1.90235 A21 1.80289 0.00000 0.00000 -0.00002 -0.00002 1.80287 A22 2.00912 0.00000 0.00000 -0.00003 -0.00003 2.00909 A23 2.19463 0.00000 0.00000 0.00004 0.00004 2.19467 A24 2.07903 0.00000 0.00000 -0.00001 -0.00001 2.07902 A25 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A26 2.15403 0.00000 0.00000 0.00000 0.00000 2.15403 A27 1.97219 0.00000 0.00000 0.00001 0.00001 1.97219 A28 2.15882 0.00000 0.00000 0.00002 0.00002 2.15884 A29 2.15427 0.00000 0.00000 -0.00001 -0.00001 2.15426 A30 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A31 1.68760 0.00000 0.00000 -0.00011 -0.00011 1.68749 A32 1.86142 -0.00001 0.00000 -0.00011 -0.00011 1.86131 A33 1.94698 0.00001 0.00000 0.00038 0.00038 1.94737 A34 2.04337 0.00000 0.00000 0.00016 0.00016 2.04353 D1 0.88474 0.00000 0.00000 -0.00015 -0.00015 0.88459 D2 -3.13883 0.00000 0.00000 -0.00018 -0.00018 -3.13901 D3 -1.04232 0.00000 0.00000 -0.00012 -0.00012 -1.04244 D4 -2.29469 0.00000 0.00000 -0.00022 -0.00022 -2.29490 D5 -0.03506 0.00000 0.00000 -0.00025 -0.00025 -0.03532 D6 2.06144 0.00000 0.00000 -0.00019 -0.00019 2.06125 D7 -0.00165 0.00000 0.00000 -0.00002 -0.00002 -0.00167 D8 3.10894 0.00000 0.00000 0.00007 0.00007 3.10901 D9 -3.10258 0.00000 0.00000 0.00006 0.00006 -3.10252 D10 0.00802 0.00000 0.00000 0.00015 0.00015 0.00817 D11 -0.78963 0.00000 0.00000 0.00059 0.00059 -0.78904 D12 2.36390 0.00000 0.00000 0.00078 0.00078 2.36468 D13 -3.04688 0.00000 0.00000 0.00061 0.00061 -3.04627 D14 0.10665 0.00000 0.00000 0.00080 0.00080 0.10745 D15 1.15183 0.00000 0.00000 0.00051 0.00051 1.15234 D16 -1.97783 0.00000 0.00000 0.00070 0.00070 -1.97713 D17 1.00743 0.00000 0.00000 0.00037 0.00037 1.00780 D18 -0.99812 -0.00001 0.00000 0.00003 0.00003 -0.99809 D19 -1.02120 0.00000 0.00000 0.00029 0.00029 -1.02091 D20 -3.02675 -0.00001 0.00000 -0.00005 -0.00005 -3.02680 D21 3.13867 0.00000 0.00000 0.00033 0.00033 3.13900 D22 1.13312 0.00000 0.00000 -0.00001 -0.00001 1.13311 D23 -0.10802 0.00000 0.00000 -0.00077 -0.00077 -0.10879 D24 3.02589 0.00000 0.00000 -0.00095 -0.00095 3.02493 D25 3.02131 0.00000 0.00000 -0.00097 -0.00097 3.02035 D26 -0.12797 0.00000 0.00000 -0.00115 -0.00115 -0.12912 D27 -0.01944 0.00000 0.00000 -0.00009 -0.00009 -0.01953 D28 3.13002 0.00000 0.00000 -0.00012 -0.00012 3.12989 D29 3.13558 0.00000 0.00000 0.00012 0.00012 3.13570 D30 0.00185 0.00000 0.00000 0.00009 0.00009 0.00194 D31 0.94654 0.00000 0.00000 0.00058 0.00058 0.94712 D32 -3.07139 0.00000 0.00000 0.00057 0.00057 -3.07082 D33 -1.09472 0.00000 0.00000 0.00058 0.00058 -1.09414 D34 -2.18765 0.00000 0.00000 0.00075 0.00075 -2.18690 D35 0.07760 0.00000 0.00000 0.00074 0.00074 0.07835 D36 2.05427 0.00000 0.00000 0.00076 0.00076 2.05503 D37 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D38 3.13968 0.00000 0.00000 0.00006 0.00006 3.13974 D39 3.13205 0.00000 0.00000 -0.00017 -0.00017 3.13187 D40 -0.01036 0.00000 0.00000 -0.00014 -0.00014 -0.01050 D41 -0.91305 0.00000 0.00000 -0.00014 -0.00014 -0.91319 D42 2.25734 0.00000 0.00000 -0.00022 -0.00022 2.25712 D43 3.10971 0.00000 0.00000 -0.00018 -0.00018 3.10953 D44 -0.00308 0.00000 0.00000 -0.00026 -0.00026 -0.00335 D45 1.09600 0.00000 0.00000 -0.00021 -0.00021 1.09579 D46 -2.01679 0.00000 0.00000 -0.00030 -0.00030 -2.01709 D47 1.10877 0.00000 0.00000 0.00039 0.00039 1.10916 D48 -0.92545 0.00000 0.00000 0.00053 0.00053 -0.92492 D49 -3.06670 0.00001 0.00000 0.00049 0.00049 -3.06622 D50 -0.06770 0.00000 0.00000 -0.00058 -0.00058 -0.06828 D51 1.86768 -0.00001 0.00000 -0.00064 -0.00064 1.86703 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:35:27 2018.