Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11924. 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=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 -1.90366 -0.47431 -0.75274 O -1.09641 0.74277 -1.6273 O -1.8333 -1.75517 -1.44126 Add virtual bond connecting atoms O18 and C5 Dist= 3.81D+00. The following ModRedundant input section has been read: B 5 18 F B 2 17 F 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) 2.4019 Frozen ! ! 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) 2.0167 Frozen ! ! 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(3,2,8) 113.0094 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.3576 estimate D2E/DX2 ! ! A8 A(2,3,12) 122.605 estimate D2E/DX2 ! ! A9 A(4,3,12) 125.0342 estimate D2E/DX2 ! ! A10 A(3,4,5) 112.3625 estimate D2E/DX2 ! ! A11 A(3,4,11) 125.5854 estimate D2E/DX2 ! ! A12 A(5,4,11) 122.0517 estimate D2E/DX2 ! ! A13 A(4,5,6) 108.7576 estimate D2E/DX2 ! ! A14 A(4,5,9) 114.3198 estimate D2E/DX2 ! ! A15 A(4,5,18) 104.1578 estimate D2E/DX2 ! ! A16 A(6,5,9) 114.716 estimate D2E/DX2 ! ! A17 A(6,5,18) 116.5508 estimate D2E/DX2 ! ! A18 A(9,5,18) 97.719 estimate D2E/DX2 ! ! A19 A(1,6,5) 114.9764 estimate D2E/DX2 ! ! A20 A(1,6,10) 125.9805 estimate D2E/DX2 ! ! A21 A(5,6,10) 119.0247 estimate D2E/DX2 ! ! A22 A(4,11,15) 123.3905 estimate D2E/DX2 ! ! A23 A(4,11,16) 123.5611 estimate D2E/DX2 ! ! A24 A(15,11,16) 113.0446 estimate D2E/DX2 ! ! A25 A(3,12,13) 123.6112 estimate D2E/DX2 ! ! A26 A(3,12,14) 123.4217 estimate D2E/DX2 ! ! A27 A(13,12,14) 112.9592 estimate D2E/DX2 ! ! A28 A(18,17,19) 111.2924 estimate D2E/DX2 ! ! A29 A(5,18,17) 108.6864 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(7,1,2,3) -128.9198 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.6712 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 2.0736 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.5133 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.3044 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.1087 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -50.0009 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 130.6231 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.78 estimate D2E/DX2 ! ! D12 D(8,2,3,12) 1.8439 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.1353 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9455 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 179.2228 estimate D2E/DX2 ! ! D16 D(12,3,4,11) -0.5874 estimate D2E/DX2 ! ! D17 D(2,3,12,13) -0.141 estimate D2E/DX2 ! ! D18 D(2,3,12,14) 178.7658 estimate D2E/DX2 ! ! D19 D(4,3,12,13) -179.4363 estimate D2E/DX2 ! ! D20 D(4,3,12,14) -0.5295 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 50.4114 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -179.9418 estimate D2E/DX2 ! ! D23 D(3,4,5,18) -74.5146 estimate D2E/DX2 ! ! D24 D(11,4,5,6) -129.7706 estimate D2E/DX2 ! ! D25 D(11,4,5,9) -0.1239 estimate D2E/DX2 ! ! D26 D(11,4,5,18) 105.3034 estimate D2E/DX2 ! ! D27 D(3,4,11,15) 0.0996 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 179.3391 estimate D2E/DX2 ! ! D29 D(5,4,11,15) -179.6933 estimate D2E/DX2 ! ! D30 D(5,4,11,16) -0.4539 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -53.1726 estimate D2E/DX2 ! ! D32 D(4,5,6,10) 128.296 estimate D2E/DX2 ! ! D33 D(9,5,6,1) 177.3996 estimate D2E/DX2 ! ! D34 D(9,5,6,10) -1.1318 estimate D2E/DX2 ! ! D35 D(18,5,6,1) 64.1153 estimate D2E/DX2 ! ! D36 D(18,5,6,10) -114.4161 estimate D2E/DX2 ! ! D37 D(4,5,18,17) 63.9866 estimate D2E/DX2 ! ! D38 D(6,5,18,17) -55.801 estimate D2E/DX2 ! ! D39 D(9,5,18,17) -178.4451 estimate D2E/DX2 ! ! D40 D(19,17,18,5) -116.4275 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 -1.903660 -0.474313 -0.752739 18 8 0 -1.096405 0.742773 -1.627304 19 8 0 -1.833298 -1.755172 -1.441259 --------------------------------------------------------------------- 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 3.253248 2.401907 3.064994 3.363824 3.027356 18 O 3.422878 3.083709 3.309937 2.811446 2.016736 19 O 4.428189 3.242152 3.466928 3.891941 4.009288 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 3.531494 4.044801 2.922779 3.833712 4.468861 18 O 3.015154 4.396100 3.996462 2.428221 3.767602 19 O 4.758012 5.226001 3.529347 4.751310 5.753479 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 4.462556 3.997260 4.335072 4.785712 5.092483 18 O 3.702304 4.462658 5.133844 5.033796 4.565504 19 O 4.729525 3.991467 4.230952 4.612876 5.118369 16 17 18 19 16 H 0.000000 17 S 5.046692 0.000000 18 O 3.956715 1.702299 0.000000 19 O 5.371230 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 -0.594885 -1.300945 1.630249 2 6 0 -0.023794 0.061095 1.412835 3 6 0 -0.946551 0.879380 0.541778 4 6 0 -1.347988 0.156395 -0.690875 5 6 0 -0.726508 -1.235467 -0.776371 6 6 0 -0.980078 -1.962947 0.527464 7 1 0 -0.673564 -1.675827 2.643296 8 1 0 0.264687 0.580762 2.343798 9 1 0 -1.004410 -1.804365 -1.686139 10 1 0 -1.418140 -2.949166 0.500348 11 6 0 -2.152925 0.631512 -1.641712 12 6 0 -1.330401 2.117081 0.863908 13 1 0 -1.016912 2.624994 1.763866 14 1 0 -1.974547 2.721511 0.241334 15 1 0 -2.601011 1.615746 -1.605610 16 1 0 -2.415939 0.079241 -2.533059 17 16 0 1.933605 -0.032054 0.023926 18 8 0 1.201578 -0.886307 -1.253652 19 8 0 2.363539 1.291724 -0.403135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2736190 0.9074896 0.8299008 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 339.6708501683 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) = 0.908718147015E-01 A.U. after 24 cycles NFock= 23 Conv=0.51D-08 -V/T= 1.0027 ********************************************************************** 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 -- -1.14054 -1.09308 -1.01347 -0.98110 -0.96526 Alpha occ. eigenvalues -- -0.88057 -0.84992 -0.76758 -0.76194 -0.70921 Alpha occ. eigenvalues -- -0.63430 -0.61275 -0.59777 -0.56052 -0.54905 Alpha occ. eigenvalues -- -0.53992 -0.51839 -0.50447 -0.49315 -0.49189 Alpha occ. eigenvalues -- -0.47084 -0.45235 -0.44046 -0.42820 -0.40509 Alpha occ. eigenvalues -- -0.39807 -0.37863 -0.36475 -0.30286 Alpha virt. eigenvalues -- -0.04494 -0.03746 0.01176 0.02041 0.03705 Alpha virt. eigenvalues -- 0.04464 0.07010 0.11625 0.12411 0.13850 Alpha virt. eigenvalues -- 0.14770 0.16005 0.17647 0.18823 0.19069 Alpha virt. eigenvalues -- 0.19593 0.20158 0.20285 0.20541 0.20909 Alpha virt. eigenvalues -- 0.21211 0.21337 0.21489 0.21562 0.22391 Alpha virt. eigenvalues -- 0.22969 0.24012 0.25327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.960155 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.447581 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.888159 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.059520 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.744040 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.365698 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 0.863670 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844794 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863657 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823522 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.289295 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.399879 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 0.836754 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839973 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.833679 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843315 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.831559 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.668821 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 6.595929 Mulliken charges: 1 1 C 0.039845 2 C -0.447581 3 C 0.111841 4 C -0.059520 5 C 0.255960 6 C -0.365698 7 H 0.136330 8 H 0.155206 9 H 0.136343 10 H 0.176478 11 C -0.289295 12 C -0.399879 13 H 0.163246 14 H 0.160027 15 H 0.166321 16 H 0.156685 17 S 1.168441 18 O -0.668821 19 O -0.595929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.176175 2 C -0.292375 3 C 0.111841 4 C -0.059520 5 C 0.392303 6 C -0.189220 11 C 0.033710 12 C -0.076605 17 S 1.168441 18 O -0.668821 19 O -0.595929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5509 Y= -1.5525 Z= 2.5791 Tot= 3.9458 N-N= 3.396708501683D+02 E-N=-6.086185933952D+02 KE=-3.392908866261D+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 -0.014845684 -0.046678099 -0.012215638 2 6 0.008400315 0.008587471 0.001838763 3 6 -0.026984352 0.008410969 -0.002546047 4 6 -0.030957608 0.004994079 -0.006671909 5 6 0.008928595 0.003227621 0.012173928 6 6 -0.004270938 -0.005961568 -0.057970709 7 1 -0.002493385 0.000735163 -0.000257303 8 1 -0.004064889 0.005253078 -0.011733658 9 1 -0.016028535 -0.008958833 -0.002875789 10 1 -0.002256046 0.000249089 -0.002856323 11 6 0.000799112 0.002402828 -0.003274877 12 6 0.001840757 -0.002673277 -0.001144339 13 1 -0.000008444 0.000403039 -0.000306837 14 1 -0.000263474 0.000126340 0.000868572 15 1 0.000814715 0.000137568 0.001582371 16 1 0.000095511 -0.000043029 -0.000989297 17 16 0.060709130 0.044107342 -0.015671224 18 8 0.018782732 -0.025938987 0.087105406 19 8 0.001802488 0.011619206 0.014944909 ------------------------------------------------------------------- Cartesian Forces: Max 0.087105406 RMS 0.020354292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075226442 RMS 0.015849326 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00849 0.01211 0.01266 0.01313 Eigenvalues --- 0.01556 0.01679 0.02065 0.02584 0.02945 Eigenvalues --- 0.02946 0.02971 0.02971 0.04631 0.05407 Eigenvalues --- 0.08230 0.10081 0.10853 0.15180 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19010 0.21114 0.22319 0.24998 0.25000 Eigenvalues --- 0.25000 0.28523 0.29183 0.30417 0.31788 Eigenvalues --- 0.32770 0.33187 0.33233 0.35607 0.35629 Eigenvalues --- 0.35750 0.35867 0.35913 0.36007 0.36058 Eigenvalues --- 0.53984 0.58272 0.58728 0.933571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.57487647D-02 EMin= 2.30000006D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.10346708 RMS(Int)= 0.00919477 Iteration 2 RMS(Cart)= 0.01195216 RMS(Int)= 0.00175524 Iteration 3 RMS(Cart)= 0.00017239 RMS(Int)= 0.00175193 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00175193 Iteration 1 RMS(Cart)= 0.00026183 RMS(Int)= 0.00006382 Iteration 2 RMS(Cart)= 0.00002593 RMS(Int)= 0.00006660 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00006717 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00006723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82106 -0.03519 0.00000 -0.07481 -0.07444 2.74662 R2 2.53727 0.02566 0.00000 0.03705 0.03707 2.57434 R3 2.04666 0.00059 0.00000 0.00125 0.00125 2.04791 R4 2.85331 -0.02232 0.00000 -0.05506 -0.05548 2.79783 R5 2.08724 -0.00978 0.00000 -0.02197 -0.02197 2.06527 R6 4.53895 -0.05210 0.00000 0.00000 0.00000 4.53895 R7 2.80501 0.00367 0.00000 0.00517 0.00467 2.80969 R8 2.52334 0.00244 0.00000 0.00332 0.00332 2.52666 R9 2.88505 -0.02166 0.00000 -0.05330 -0.05329 2.83176 R10 2.51962 0.00266 0.00000 0.00360 0.00360 2.52322 R11 2.86187 -0.04744 0.00000 -0.11637 -0.11680 2.74507 R12 2.09457 -0.00966 0.00000 -0.02193 -0.02193 2.07264 R13 3.81108 -0.07220 0.00000 0.00000 0.00000 3.81108 R14 2.03991 -0.00067 0.00000 -0.00141 -0.00141 2.03850 R15 2.04475 0.00048 0.00000 0.00102 0.00102 2.04577 R16 2.04290 0.00064 0.00000 0.00133 0.00133 2.04423 R17 2.04071 -0.00046 0.00000 -0.00097 -0.00097 2.03974 R18 2.04218 -0.00063 0.00000 -0.00131 -0.00131 2.04086 R19 3.21688 -0.07523 0.00000 -0.15855 -0.15830 3.05858 R20 2.75123 -0.01720 0.00000 -0.01514 -0.01514 2.73609 A1 2.02637 0.00384 0.00000 0.03821 0.03648 2.06285 A2 2.07125 -0.00178 0.00000 -0.01855 -0.01770 2.05355 A3 2.18554 -0.00208 0.00000 -0.01973 -0.01891 2.16663 A4 1.92270 0.00733 0.00000 0.05174 0.04564 1.96834 A5 1.98934 0.00483 0.00000 0.04380 0.03942 2.02876 A6 1.97239 0.00489 0.00000 0.04577 0.04179 2.01418 A7 1.96101 0.00100 0.00000 0.01893 0.01631 1.97732 A8 2.13986 0.00021 0.00000 -0.00730 -0.00602 2.13384 A9 2.18226 -0.00120 0.00000 -0.01152 -0.01023 2.17202 A10 1.96110 0.00597 0.00000 0.03617 0.03396 1.99505 A11 2.19188 0.00004 0.00000 -0.00945 -0.00841 2.18347 A12 2.13020 -0.00600 0.00000 -0.02667 -0.02562 2.10458 A13 1.89818 0.00962 0.00000 0.06238 0.05737 1.95555 A14 1.99526 0.00307 0.00000 0.03555 0.03015 2.02540 A15 1.81790 -0.00234 0.00000 -0.03327 -0.03215 1.78574 A16 2.00217 0.00725 0.00000 0.05409 0.04863 2.05080 A17 2.03420 -0.01741 0.00000 -0.10360 -0.10368 1.93052 A18 1.70552 -0.00332 0.00000 -0.03797 -0.03526 1.67026 A19 2.00672 0.00219 0.00000 0.02251 0.01996 2.02668 A20 2.19877 0.00106 0.00000 -0.00288 -0.00164 2.19713 A21 2.07737 -0.00317 0.00000 -0.01946 -0.01817 2.05920 A22 2.15357 -0.00087 0.00000 -0.00349 -0.00350 2.15007 A23 2.15655 0.00074 0.00000 0.00301 0.00301 2.15956 A24 1.97300 0.00013 0.00000 0.00055 0.00055 1.97355 A25 2.15742 -0.00051 0.00000 -0.00206 -0.00206 2.15536 A26 2.15411 0.00063 0.00000 0.00256 0.00256 2.15667 A27 1.97151 -0.00011 0.00000 -0.00044 -0.00044 1.97107 A28 1.94242 0.01406 0.00000 0.04004 0.04004 1.98246 A29 1.89694 0.00632 0.00000 -0.00035 -0.00512 1.89181 D1 0.88537 -0.01442 0.00000 -0.11630 -0.11738 0.76799 D2 3.12373 0.00249 0.00000 0.02636 0.02712 -3.13233 D3 -2.25008 -0.01135 0.00000 -0.10424 -0.10573 -2.35580 D4 -0.01172 0.00556 0.00000 0.03843 0.03877 0.02705 D5 0.03619 0.00116 0.00000 0.00792 0.00703 0.04322 D6 -3.13310 0.00429 0.00000 0.01530 0.01413 -3.11897 D7 -3.11200 -0.00213 0.00000 -0.00501 -0.00542 -3.11742 D8 0.00190 0.00099 0.00000 0.00236 0.00168 0.00358 D9 -0.87268 0.01342 0.00000 0.11107 0.11201 -0.76067 D10 2.27980 0.01258 0.00000 0.10069 0.10147 2.38127 D11 -3.12030 -0.00326 0.00000 -0.02896 -0.02988 3.13301 D12 0.03218 -0.00410 0.00000 -0.03934 -0.04042 -0.00823 D13 -0.00236 0.00355 0.00000 0.01316 0.01298 0.01062 D14 -3.14064 0.00119 0.00000 -0.00413 -0.00448 3.13806 D15 3.12803 0.00442 0.00000 0.02387 0.02382 -3.13133 D16 -0.01025 0.00206 0.00000 0.00659 0.00636 -0.00389 D17 -0.00246 0.00053 0.00000 0.00646 0.00646 0.00399 D18 3.12005 0.00096 0.00000 0.01086 0.01085 3.13090 D19 -3.13175 -0.00043 0.00000 -0.00546 -0.00545 -3.13721 D20 -0.00924 0.00000 0.00000 -0.00106 -0.00106 -0.01030 D21 0.87985 -0.01434 0.00000 -0.10975 -0.11186 0.76799 D22 -3.14058 0.00643 0.00000 0.04736 0.04794 -3.09264 D23 -1.30052 0.00249 0.00000 -0.00098 0.00033 -1.30020 D24 -2.26492 -0.01206 0.00000 -0.09314 -0.09523 -2.36016 D25 -0.00216 0.00870 0.00000 0.06398 0.06457 0.06240 D26 1.83789 0.00477 0.00000 0.01563 0.01696 1.85485 D27 0.00174 -0.00010 0.00000 -0.00483 -0.00502 -0.00328 D28 3.13006 0.00070 0.00000 0.00337 0.00318 3.13323 D29 -3.13624 -0.00271 0.00000 -0.02380 -0.02361 3.12333 D30 -0.00792 -0.00190 0.00000 -0.01561 -0.01542 -0.02334 D31 -0.92804 0.01518 0.00000 0.11105 0.11285 -0.81519 D32 2.23919 0.01223 0.00000 0.10401 0.10611 2.34530 D33 3.09621 -0.00338 0.00000 -0.03655 -0.03943 3.05678 D34 -0.01975 -0.00633 0.00000 -0.04360 -0.04616 -0.06592 D35 1.11902 0.00812 0.00000 0.04791 0.04608 1.16510 D36 -1.99694 0.00516 0.00000 0.04086 0.03934 -1.95760 D37 1.11678 0.00586 0.00000 0.08649 0.08742 1.20419 D38 -0.97391 0.00549 0.00000 0.09172 0.09229 -0.88162 D39 -3.11446 0.00730 0.00000 0.10156 0.09949 -3.01497 D40 -2.03204 0.01612 0.00000 0.20512 0.20512 -1.82693 Item Value Threshold Converged? Maximum Force 0.075146 0.000450 NO RMS Force 0.012874 0.000300 NO Maximum Displacement 0.679646 0.001800 NO RMS Displacement 0.111296 0.001200 NO Predicted change in Energy=-3.515244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417397 0.933474 1.633690 2 6 0 -0.418586 -0.448170 1.182506 3 6 0 0.854044 -0.841115 0.535956 4 6 0 1.377558 0.185337 -0.403708 5 6 0 0.531196 1.417785 -0.504994 6 6 0 0.087573 1.883107 0.797618 7 1 0 -0.804695 1.139427 2.624654 8 1 0 -0.839050 -1.182111 1.874575 9 1 0 0.865490 2.173683 -1.225983 10 1 0 0.167110 2.937197 1.012609 11 6 0 2.506577 0.076756 -1.108236 12 6 0 1.452256 -2.009710 0.789414 13 1 0 1.056145 -2.745905 1.472189 14 1 0 2.375045 -2.321705 0.323073 15 1 0 3.157730 -0.786448 -1.054860 16 1 0 2.863214 0.835243 -1.792132 17 16 0 -1.894346 -0.262719 -0.703468 18 8 0 -1.035281 0.775020 -1.600541 19 8 0 -1.707570 -1.647810 -1.081605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453448 0.000000 3 C 2.443512 1.480547 0.000000 4 C 2.816480 2.478616 1.486822 0.000000 5 C 2.389216 2.689150 2.508074 1.498504 0.000000 6 C 1.362282 2.416441 2.842064 2.447379 1.452627 7 H 1.083710 2.179297 3.322141 3.852725 3.414204 8 H 2.170602 1.092894 2.185119 3.460323 3.781452 9 H 3.370704 3.784678 3.491929 2.211757 1.096795 10 H 2.177681 3.439857 3.869718 3.323232 2.178140 11 C 4.098994 3.752283 2.505338 1.335228 2.462598 12 C 3.587581 2.468396 1.337053 2.499470 3.777772 13 H 3.966767 2.745602 2.132041 3.494921 4.639087 14 H 4.484600 3.471762 2.133286 2.794361 4.250795 15 H 4.792491 4.232054 2.800117 2.130113 3.472704 16 H 4.744293 4.611489 3.502419 2.134777 2.726607 17 S 3.012402 2.401907 3.069912 3.316017 2.957489 18 O 3.296535 3.101912 3.278119 2.757160 2.016735 19 O 3.962373 2.868242 3.135144 3.652121 3.839587 6 7 8 9 10 6 C 0.000000 7 H 2.165009 0.000000 8 H 3.378465 2.439946 0.000000 9 H 2.187362 4.322802 4.876502 0.000000 10 H 1.078728 2.602897 4.327128 2.466168 0.000000 11 C 3.570261 5.101790 4.655655 2.665358 4.260659 12 C 4.125100 4.287073 2.666941 4.680480 5.115985 13 H 4.777125 4.459451 2.489805 5.614163 5.770549 14 H 4.810214 5.233303 3.746497 4.988672 5.745127 15 H 4.470354 5.740090 4.971156 3.747802 5.204207 16 H 3.938147 5.749268 5.587595 2.470394 4.421963 17 S 3.284179 3.772234 2.933468 3.718303 4.175402 18 O 2.870510 4.247145 3.993157 2.389453 3.598515 19 O 4.384221 4.724429 3.116120 4.609262 5.377959 11 12 13 14 15 11 C 0.000000 12 C 3.010981 0.000000 13 H 4.090202 1.079383 0.000000 14 H 2.796169 1.079979 1.799975 0.000000 15 H 1.082576 2.793987 3.826501 2.206425 0.000000 16 H 1.081761 4.092547 5.171645 3.831282 1.805600 17 S 4.432517 4.059608 4.427763 4.849836 5.091291 18 O 3.643446 4.433334 5.119829 4.992027 4.507471 19 O 4.553446 3.690011 3.919922 4.369783 4.941032 16 17 18 19 16 H 0.000000 17 S 5.002508 0.000000 18 O 3.903665 1.618529 0.000000 19 O 5.249997 1.447878 2.567367 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 -0.080609 -0.935205 1.821207 2 6 0 0.072357 0.430894 1.349100 3 6 0 -1.022696 0.851124 0.445616 4 6 0 -1.386142 -0.183432 -0.558496 5 6 0 -0.590723 -1.449227 -0.455616 6 6 0 -0.443850 -1.890539 0.920537 7 1 0 0.086190 -1.124930 2.875061 8 1 0 0.373209 1.169523 2.096317 9 1 0 -0.802332 -2.213903 -1.212882 10 1 0 -0.610958 -2.933801 1.138098 11 6 0 -2.341102 -0.054391 -1.482744 12 6 0 -1.609391 2.048534 0.544154 13 1 0 -1.330351 2.790040 1.277211 14 1 0 -2.402764 2.380358 -0.109151 15 1 0 -2.951682 0.833814 -1.584008 16 1 0 -2.582271 -0.819675 -2.208267 17 16 0 1.893916 0.132410 -0.187776 18 8 0 1.193144 -0.899551 -1.219093 19 8 0 1.848262 1.511234 -0.627221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3061540 0.9695079 0.8757853 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1022527793 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990761 0.095907 -0.047664 -0.083206 Ang= 15.59 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) = 0.554813928802E-01 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 1.0016 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 -0.005982747 -0.038385799 -0.000420347 2 6 -0.001775831 0.029436625 0.009858796 3 6 -0.014363410 0.002726263 -0.010211079 4 6 -0.018158036 -0.002852776 -0.007624921 5 6 0.005428319 0.004977943 0.009273063 6 6 0.000883417 0.000144680 -0.038696987 7 1 -0.004922457 0.003933499 -0.000198786 8 1 -0.004685449 0.000202685 -0.008077932 9 1 -0.010393908 -0.004357513 -0.005033032 10 1 -0.005660761 0.001856816 0.001029719 11 6 0.003552484 -0.000013450 -0.003037355 12 6 0.002669128 -0.002852425 -0.000813637 13 1 -0.000436704 -0.000021768 -0.000366024 14 1 -0.000044218 0.000235581 0.000707751 15 1 0.000585862 0.000239597 0.000846550 16 1 -0.000236127 -0.000484859 -0.000512552 17 16 0.062413067 0.019362786 -0.017554773 18 8 0.000601559 -0.017755315 0.069317590 19 8 -0.009474187 0.003607430 0.001513957 ------------------------------------------------------------------- Cartesian Forces: Max 0.069317590 RMS 0.016216247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056400751 RMS 0.010952652 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.54D-02 DEPred=-3.52D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 5.0454D-01 1.5499D+00 Trust test= 1.01D+00 RLast= 5.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00833 0.01156 0.01205 0.01368 Eigenvalues --- 0.01554 0.01600 0.01998 0.02259 0.02944 Eigenvalues --- 0.02945 0.02971 0.02974 0.04029 0.06409 Eigenvalues --- 0.09294 0.11015 0.12011 0.15186 0.15963 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16392 Eigenvalues --- 0.17114 0.19642 0.22268 0.23976 0.25000 Eigenvalues --- 0.25047 0.27037 0.28803 0.29541 0.32113 Eigenvalues --- 0.32702 0.33094 0.33528 0.34850 0.35713 Eigenvalues --- 0.35751 0.35875 0.35913 0.36008 0.36199 Eigenvalues --- 0.53399 0.58276 0.58764 0.933101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.54949471D-02 EMin= 2.46463676D-03 Quartic linear search produced a step of 0.70661. Iteration 1 RMS(Cart)= 0.11885584 RMS(Int)= 0.03232228 Iteration 2 RMS(Cart)= 0.03006731 RMS(Int)= 0.00978088 Iteration 3 RMS(Cart)= 0.00825862 RMS(Int)= 0.00684323 Iteration 4 RMS(Cart)= 0.00007127 RMS(Int)= 0.00684313 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00684313 Iteration 1 RMS(Cart)= 0.00076620 RMS(Int)= 0.00017997 Iteration 2 RMS(Cart)= 0.00008520 RMS(Int)= 0.00018865 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00019064 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00019087 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74662 -0.02888 -0.05260 -0.15898 -0.21184 2.53477 R2 2.57434 0.01523 0.02619 0.06442 0.09029 2.66463 R3 2.04791 0.00232 0.00089 0.00874 0.00963 2.05754 R4 2.79783 -0.00085 -0.03920 -0.03954 -0.07987 2.71796 R5 2.06527 -0.00345 -0.01553 -0.02792 -0.04344 2.02183 R6 4.53895 -0.02954 0.00000 0.00000 0.00000 4.53895 R7 2.80969 0.00223 0.00330 0.01232 0.01429 2.82398 R8 2.52666 0.00320 0.00235 0.00969 0.01204 2.53870 R9 2.83176 -0.00933 -0.03766 -0.07426 -0.11190 2.71987 R10 2.52322 0.00475 0.00254 0.01324 0.01579 2.53900 R11 2.74507 -0.02182 -0.08253 -0.15981 -0.24242 2.50265 R12 2.07264 -0.00286 -0.01550 -0.02584 -0.04134 2.03130 R13 3.81108 -0.04622 0.00000 0.00000 0.00000 3.81108 R14 2.03850 0.00160 -0.00099 0.00432 0.00333 2.04183 R15 2.04577 0.00020 0.00072 0.00142 0.00214 2.04791 R16 2.04423 -0.00009 0.00094 0.00065 0.00160 2.04583 R17 2.03974 -0.00006 -0.00069 -0.00089 -0.00158 2.03816 R18 2.04086 -0.00041 -0.00093 -0.00233 -0.00326 2.03761 R19 3.05858 -0.05640 -0.11186 -0.30570 -0.41668 2.64189 R20 2.73609 -0.00507 -0.01070 -0.02024 -0.03093 2.70516 A1 2.06285 -0.00343 0.02578 0.00355 0.02393 2.08678 A2 2.05355 0.00476 -0.01251 0.01775 0.00757 2.06113 A3 2.16663 -0.00127 -0.01336 -0.02054 -0.03154 2.13510 A4 1.96834 0.00980 0.03225 0.07293 0.07916 2.04749 A5 2.02876 0.00093 0.02785 0.04110 0.05091 2.07966 A6 2.01418 0.00054 0.02953 0.03209 0.04388 2.05806 A7 1.97732 0.00224 0.01152 0.02178 0.02564 2.00296 A8 2.13384 0.00007 -0.00425 -0.00413 -0.00470 2.12914 A9 2.17202 -0.00231 -0.00723 -0.01765 -0.02120 2.15082 A10 1.99505 -0.00536 0.02399 -0.00555 0.01202 2.00707 A11 2.18347 0.00263 -0.00594 0.00816 0.00537 2.18883 A12 2.10458 0.00273 -0.01811 -0.00267 -0.01771 2.08687 A13 1.95555 0.01218 0.04054 0.09100 0.10537 2.06092 A14 2.02540 0.00346 0.02130 0.05725 0.05637 2.08177 A15 1.78574 -0.01257 -0.02272 -0.09478 -0.10978 1.67596 A16 2.05080 -0.00212 0.03436 0.01351 0.02080 2.07160 A17 1.93052 -0.00810 -0.07326 -0.10063 -0.16931 1.76120 A18 1.67026 0.00133 -0.02491 -0.03008 -0.04739 1.62288 A19 2.02668 0.00265 0.01410 0.03343 0.04254 2.06922 A20 2.19713 -0.00430 -0.00116 -0.03087 -0.02956 2.16757 A21 2.05920 0.00163 -0.01284 -0.00266 -0.01300 2.04620 A22 2.15007 -0.00027 -0.00247 -0.00349 -0.00598 2.14409 A23 2.15956 0.00033 0.00212 0.00365 0.00576 2.16531 A24 1.97355 -0.00007 0.00039 -0.00014 0.00023 1.97377 A25 2.15536 -0.00046 -0.00146 -0.00398 -0.00544 2.14993 A26 2.15667 0.00040 0.00181 0.00382 0.00562 2.16229 A27 1.97107 0.00006 -0.00031 0.00017 -0.00015 1.97092 A28 1.98246 0.01667 0.02829 0.10088 0.12918 2.11164 A29 1.89181 0.01567 -0.00362 0.09039 0.07536 1.96717 D1 0.76799 -0.00834 -0.08294 -0.10860 -0.19432 0.57367 D2 -3.13233 0.00492 0.01916 0.07336 0.09427 -3.03807 D3 -2.35580 -0.01209 -0.07471 -0.15413 -0.23190 -2.58771 D4 0.02705 0.00117 0.02739 0.02783 0.05668 0.08374 D5 0.04322 -0.00449 0.00497 -0.03711 -0.03196 0.01126 D6 -3.11897 -0.00524 0.00999 -0.04271 -0.03310 3.13112 D7 -3.11742 -0.00041 -0.00383 0.01205 0.00775 -3.10967 D8 0.00358 -0.00117 0.00119 0.00645 0.00661 0.01019 D9 -0.76067 0.00851 0.07914 0.12492 0.20518 -0.55549 D10 2.38127 0.00735 0.07170 0.10791 0.18085 2.56211 D11 3.13301 -0.00477 -0.02111 -0.05933 -0.08269 3.05032 D12 -0.00823 -0.00592 -0.02856 -0.07634 -0.10702 -0.11526 D13 0.01062 -0.00122 0.00917 -0.01277 -0.00336 0.00725 D14 3.13806 -0.00175 -0.00317 -0.01800 -0.02033 3.11773 D15 -3.13133 -0.00003 0.01683 0.00468 0.02132 -3.11002 D16 -0.00389 -0.00057 0.00449 -0.00055 0.00435 0.00046 D17 0.00399 0.00107 0.00456 0.01588 0.01997 0.02396 D18 3.13090 0.00115 0.00767 0.01669 0.02389 -3.12839 D19 -3.13721 -0.00021 -0.00385 -0.00308 -0.00646 3.13951 D20 -0.01030 -0.00013 -0.00075 -0.00227 -0.00254 -0.01284 D21 0.76799 -0.01030 -0.07904 -0.12163 -0.20699 0.56100 D22 -3.09264 0.00501 0.03388 0.07700 0.11708 -2.97556 D23 -1.30020 0.00080 0.00023 0.00902 0.01491 -1.28529 D24 -2.36016 -0.00979 -0.06729 -0.11676 -0.19128 -2.55144 D25 0.06240 0.00551 0.04562 0.08187 0.13279 0.19519 D26 1.85485 0.00130 0.01198 0.01389 0.03061 1.88546 D27 -0.00328 -0.00057 -0.00354 -0.00916 -0.01333 -0.01660 D28 3.13323 -0.00029 0.00224 -0.00572 -0.00409 3.12914 D29 3.12333 -0.00120 -0.01668 -0.01471 -0.03077 3.09257 D30 -0.02334 -0.00092 -0.01089 -0.01126 -0.02154 -0.04487 D31 -0.81519 0.01039 0.07974 0.13916 0.22475 -0.59044 D32 2.34530 0.01115 0.07498 0.14470 0.22608 2.57137 D33 3.05678 -0.00778 -0.02786 -0.08283 -0.11301 2.94377 D34 -0.06592 -0.00701 -0.03262 -0.07729 -0.11168 -0.17760 D35 1.16510 -0.00280 0.03256 0.01526 0.04117 1.20628 D36 -1.95760 -0.00203 0.02780 0.02079 0.04250 -1.91510 D37 1.20419 -0.00854 0.06177 -0.24410 -0.17611 1.02808 D38 -0.88162 -0.01199 0.06521 -0.25075 -0.18747 -1.06910 D39 -3.01497 -0.00741 0.07030 -0.21497 -0.14815 3.12006 D40 -1.82693 -0.01630 0.14494 -0.36161 -0.21667 -2.04360 Item Value Threshold Converged? Maximum Force 0.056292 0.000450 NO RMS Force 0.009383 0.000300 NO Maximum Displacement 0.572223 0.001800 NO RMS Displacement 0.124815 0.001200 NO Predicted change in Energy=-6.460008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427019 0.904607 1.630806 2 6 0 -0.319398 -0.398740 1.332629 3 6 0 0.839824 -0.811905 0.588216 4 6 0 1.366438 0.208979 -0.367636 5 6 0 0.640591 1.451617 -0.391210 6 6 0 0.080003 1.867591 0.734222 7 1 0 -0.925680 1.178749 2.559072 8 1 0 -0.789499 -1.119460 1.968448 9 1 0 0.859963 2.174094 -1.156296 10 1 0 0.025343 2.934725 0.894513 11 6 0 2.449970 0.059147 -1.147844 12 6 0 1.411029 -2.014196 0.769895 13 1 0 1.031315 -2.749683 1.461374 14 1 0 2.286463 -2.350501 0.237781 15 1 0 3.061012 -0.835831 -1.139628 16 1 0 2.806152 0.810044 -1.841618 17 16 0 -1.591539 -0.314494 -0.702983 18 8 0 -0.967417 0.738836 -1.377858 19 8 0 -1.660538 -1.622244 -1.281125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341345 0.000000 3 C 2.374510 1.438281 0.000000 4 C 2.773835 2.470278 1.494383 0.000000 5 C 2.351076 2.705000 2.474370 1.439292 0.000000 6 C 1.410061 2.377787 2.788968 2.370654 1.324345 7 H 1.088804 2.088112 3.311190 3.841859 3.351392 8 H 2.083805 1.069905 2.157387 3.445302 3.771416 9 H 3.322026 3.768968 3.458312 2.177195 1.074920 10 H 2.206386 3.379761 3.846354 3.289566 2.056993 11 C 4.088124 3.745906 2.522936 1.343583 2.405269 12 C 3.555137 2.433258 1.343423 2.497694 3.735452 13 H 3.938183 2.714394 2.134024 3.494463 4.608217 14 H 4.460856 3.434906 2.140759 2.786381 4.190541 15 H 4.782342 4.210734 2.814195 2.135224 3.413355 16 H 4.745531 4.615850 3.521543 2.146317 2.684205 17 S 2.879042 2.401907 2.797524 3.022600 2.863347 18 O 3.061302 3.010108 3.088101 2.597726 2.016736 19 O 4.047949 3.182346 3.225352 3.653823 3.941543 6 7 8 9 10 6 C 0.000000 7 H 2.194534 0.000000 8 H 3.346912 2.376793 0.000000 9 H 2.067932 4.240660 4.830347 0.000000 10 H 1.080489 2.599742 4.272438 2.341146 0.000000 11 C 3.525533 5.137095 4.646993 2.645978 4.280068 12 C 4.103800 4.342379 2.660714 4.642808 5.140766 13 H 4.770007 4.524085 2.496020 5.578991 5.800501 14 H 4.786149 5.306775 3.737942 4.944727 5.785981 15 H 4.439169 5.799365 4.956512 3.728881 5.250725 16 H 3.896826 5.781747 5.582857 2.473450 4.442250 17 S 3.101791 3.648855 2.903064 3.522560 3.965316 18 O 2.613821 3.961652 3.831799 2.334175 3.312276 19 O 4.389767 4.809646 3.401651 4.558584 5.323679 11 12 13 14 15 11 C 0.000000 12 C 3.009298 0.000000 13 H 4.087802 1.078548 0.000000 14 H 2.784438 1.078254 1.797755 0.000000 15 H 1.083709 2.785187 3.814146 2.188928 0.000000 16 H 1.082606 4.091785 5.170248 3.818773 1.807387 17 S 4.083051 3.751502 4.182577 4.479873 4.701987 18 O 3.491908 4.224812 4.921985 4.768861 4.331810 19 O 4.443097 3.714140 4.004809 4.291416 4.788685 16 17 18 19 16 H 0.000000 17 S 4.679826 0.000000 18 O 3.802627 1.398031 0.000000 19 O 5.116786 1.431509 2.462614 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 -0.106321 -1.175358 1.659146 2 6 0 -0.008700 0.154768 1.516172 3 6 0 -0.918082 0.788507 0.599629 4 6 0 -1.313587 -0.051760 -0.571144 5 6 0 -0.732856 -1.368405 -0.598673 6 6 0 -0.490498 -1.967167 0.557457 7 1 0 0.135767 -1.605886 2.629473 8 1 0 0.374624 0.739339 2.326132 9 1 0 -0.844050 -1.973651 -1.480017 10 1 0 -0.583615 -3.043253 0.586161 11 6 0 -2.168481 0.316210 -1.540148 12 6 0 -1.389449 2.029102 0.808253 13 1 0 -1.104853 2.634130 1.654546 14 1 0 -2.080601 2.528543 0.148330 15 1 0 -2.670178 1.276766 -1.547802 16 1 0 -2.431351 -0.306810 -2.385595 17 16 0 1.680230 0.118131 -0.191262 18 8 0 1.122676 -0.770607 -1.115258 19 8 0 2.013378 1.458774 -0.566639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3177894 1.0520011 0.9451087 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 349.7635869821 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997179 -0.069369 0.003837 0.028403 Ang= -8.61 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) = 0.320580713842E-01 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 1.0009 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 -0.012998979 0.030543386 0.028500441 2 6 -0.003202932 -0.025134215 0.015003720 3 6 0.024451518 -0.017206303 -0.027377767 4 6 0.016165404 -0.034197440 -0.012091733 5 6 0.033183236 0.015495011 -0.041085184 6 6 -0.021373282 0.038010234 0.046391486 7 1 -0.006160195 0.008357375 -0.001647918 8 1 -0.007916747 -0.012757449 0.004019897 9 1 0.002943770 0.004815373 -0.014756489 10 1 -0.011402051 0.005272632 0.007131187 11 6 0.001457806 -0.006247150 0.002474473 12 6 -0.000124492 0.000738550 -0.001298815 13 1 -0.000319643 -0.000661750 0.000238648 14 1 0.000871938 0.000536815 0.000092705 15 1 -0.000132925 0.001025926 -0.000205463 16 1 -0.001221956 -0.000764056 0.000931366 17 16 -0.028016393 -0.049708196 0.004985660 18 8 0.018010150 0.047393180 -0.020589583 19 8 -0.004214225 -0.005511923 0.009283368 ------------------------------------------------------------------- Cartesian Forces: Max 0.049708196 RMS 0.018899414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080987529 RMS 0.015281591 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.34D-02 DEPred=-6.46D-02 R= 3.63D-01 Trust test= 3.63D-01 RLast= 9.93D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.00807 0.01014 0.01274 0.01279 Eigenvalues --- 0.01543 0.01688 0.02044 0.02646 0.02943 Eigenvalues --- 0.02945 0.02971 0.02971 0.03330 0.05325 Eigenvalues --- 0.11262 0.13096 0.14218 0.15181 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.17019 Eigenvalues --- 0.19571 0.20650 0.22849 0.23944 0.24990 Eigenvalues --- 0.25049 0.28804 0.29783 0.30665 0.32506 Eigenvalues --- 0.32793 0.33161 0.33684 0.35599 0.35749 Eigenvalues --- 0.35865 0.35913 0.35999 0.36009 0.44776 Eigenvalues --- 0.55751 0.58265 0.58736 0.932821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.57826099D-02 EMin= 3.66968509D-03 Quartic linear search produced a step of -0.29040. Iteration 1 RMS(Cart)= 0.08486509 RMS(Int)= 0.00239657 Iteration 2 RMS(Cart)= 0.00292505 RMS(Int)= 0.00100907 Iteration 3 RMS(Cart)= 0.00000557 RMS(Int)= 0.00100906 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100906 Iteration 1 RMS(Cart)= 0.00017242 RMS(Int)= 0.00003915 Iteration 2 RMS(Cart)= 0.00001790 RMS(Int)= 0.00004094 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00004131 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53477 0.05534 0.06152 0.05364 0.11547 2.65024 R2 2.66463 0.01862 -0.02622 0.03469 0.00900 2.67363 R3 2.05754 0.00352 -0.00280 0.00664 0.00384 2.06138 R4 2.71796 0.04077 0.02319 0.04950 0.07272 2.79067 R5 2.02183 0.01446 0.01262 0.01483 0.02745 2.04928 R6 4.53895 0.00657 0.00000 0.00000 0.00000 4.53895 R7 2.82398 0.00266 -0.00415 0.00367 -0.00065 2.82332 R8 2.53870 -0.00050 -0.00350 0.00116 -0.00233 2.53637 R9 2.71987 0.04371 0.03249 0.05453 0.08687 2.80673 R10 2.53900 -0.00111 -0.00458 0.00098 -0.00360 2.53540 R11 2.50265 0.08099 0.07040 0.09449 0.16510 2.66775 R12 2.03130 0.01434 0.01200 0.01513 0.02714 2.05844 R13 3.81108 0.01178 0.00000 0.00000 0.00000 3.81108 R14 2.04183 0.00684 -0.00097 0.01042 0.00946 2.05129 R15 2.04791 -0.00092 -0.00062 -0.00099 -0.00162 2.04630 R16 2.04583 -0.00153 -0.00046 -0.00192 -0.00238 2.04345 R17 2.03816 0.00072 0.00046 0.00075 0.00120 2.03937 R18 2.03761 0.00049 0.00095 0.00017 0.00112 2.03872 R19 2.64189 0.06419 0.12101 0.02490 0.14572 2.78762 R20 2.70516 0.00149 0.00898 -0.00388 0.00510 2.71026 A1 2.08678 -0.00517 -0.00695 0.01326 0.00667 2.09345 A2 2.06113 0.01027 -0.00220 0.02000 0.01736 2.07848 A3 2.13510 -0.00514 0.00916 -0.03415 -0.02543 2.10966 A4 2.04749 0.00983 -0.02299 0.06658 0.04357 2.09106 A5 2.07966 -0.00119 -0.01478 0.03483 0.01882 2.09849 A6 2.05806 -0.00490 -0.01274 0.01575 0.00094 2.05899 A7 2.00296 0.00504 -0.00745 0.02425 0.01748 2.02043 A8 2.12914 -0.00059 0.00137 -0.00691 -0.00586 2.12328 A9 2.15082 -0.00444 0.00616 -0.01779 -0.01202 2.13880 A10 2.00707 0.00117 -0.00349 0.01777 0.01484 2.02191 A11 2.18883 -0.00784 -0.00156 -0.02123 -0.02308 2.16575 A12 2.08687 0.00670 0.00514 0.00342 0.00830 2.09517 A13 2.06092 0.00484 -0.03060 0.05405 0.02524 2.08616 A14 2.08177 -0.00425 -0.01637 0.00486 -0.01005 2.07172 A15 1.67596 -0.00773 0.03188 -0.08587 -0.05467 1.62129 A16 2.07160 0.00287 -0.00604 0.03047 0.02782 2.09942 A17 1.76120 -0.00450 0.04917 -0.09972 -0.05063 1.71057 A18 1.62288 0.00305 0.01376 -0.04371 -0.03114 1.59173 A19 2.06922 -0.00896 -0.01236 0.00699 -0.00523 2.06399 A20 2.16757 -0.00637 0.00859 -0.03690 -0.02882 2.13876 A21 2.04620 0.01530 0.00378 0.02911 0.03241 2.07861 A22 2.14409 0.00113 0.00174 0.00184 0.00358 2.14767 A23 2.16531 -0.00129 -0.00167 -0.00245 -0.00412 2.16119 A24 1.97377 0.00016 -0.00007 0.00060 0.00053 1.97431 A25 2.14993 0.00046 0.00158 0.00015 0.00173 2.15166 A26 2.16229 -0.00069 -0.00163 -0.00071 -0.00234 2.15995 A27 1.97092 0.00023 0.00004 0.00061 0.00065 1.97157 A28 2.11164 0.03076 -0.03751 0.08775 0.05023 2.16187 A29 1.96717 0.00693 -0.02188 0.02669 0.00749 1.97466 D1 0.57367 -0.00679 0.05643 -0.17718 -0.12009 0.45358 D2 -3.03807 0.00031 -0.02738 0.08999 0.06471 -2.97335 D3 -2.58771 -0.00871 0.06735 -0.22683 -0.16024 -2.74795 D4 0.08374 -0.00161 -0.01646 0.04035 0.02456 0.10830 D5 0.01126 -0.00022 0.00928 0.00041 0.00862 0.01988 D6 3.13112 -0.00209 0.00961 -0.04453 -0.03540 3.09572 D7 -3.10967 0.00160 -0.00225 0.05158 0.04899 -3.06068 D8 0.01019 -0.00027 -0.00192 0.00664 0.00497 0.01516 D9 -0.55549 0.00225 -0.05959 0.17490 0.11687 -0.43862 D10 2.56211 0.00267 -0.05252 0.15417 0.10259 2.66470 D11 3.05032 -0.00572 0.02401 -0.09392 -0.06838 2.98194 D12 -0.11526 -0.00530 0.03108 -0.11464 -0.08266 -0.19792 D13 0.00725 -0.00115 0.00098 -0.02456 -0.02321 -0.01595 D14 3.11773 0.00021 0.00590 -0.02619 -0.02080 3.09693 D15 -3.11002 -0.00164 -0.00619 -0.00373 -0.00889 -3.11891 D16 0.00046 -0.00028 -0.00126 -0.00535 -0.00648 -0.00602 D17 0.02396 -0.00007 -0.00580 0.01578 0.01028 0.03425 D18 -3.12839 0.00036 -0.00694 0.02208 0.01545 -3.11295 D19 3.13951 0.00052 0.00188 -0.00613 -0.00456 3.13496 D20 -0.01284 0.00096 0.00074 0.00017 0.00061 -0.01224 D21 0.56100 -0.00466 0.06011 -0.14633 -0.08547 0.47553 D22 -2.97556 0.00549 -0.03400 0.10515 0.06782 -2.90774 D23 -1.28529 0.00382 -0.00433 0.00574 -0.00006 -1.28535 D24 -2.55144 -0.00566 0.05555 -0.14431 -0.08716 -2.63859 D25 0.19519 0.00449 -0.03856 0.10717 0.06613 0.26132 D26 1.88546 0.00282 -0.00889 0.00776 -0.00175 1.88371 D27 -0.01660 -0.00081 0.00387 -0.01200 -0.00763 -0.02423 D28 3.12914 -0.00094 0.00119 -0.00796 -0.00627 3.12287 D29 3.09257 0.00050 0.00894 -0.01349 -0.00505 3.08751 D30 -0.04487 0.00038 0.00625 -0.00945 -0.00369 -0.04857 D31 -0.59044 0.00762 -0.06527 0.16697 0.10022 -0.49022 D32 2.57137 0.00961 -0.06565 0.20959 0.14344 2.71481 D33 2.94377 -0.00083 0.03282 -0.07708 -0.04683 2.89695 D34 -0.17760 0.00116 0.03243 -0.03446 -0.00361 -0.18121 D35 1.20628 -0.00259 -0.01196 0.02414 0.01302 1.21929 D36 -1.91510 -0.00061 -0.01234 0.06676 0.05623 -1.85887 D37 1.02808 0.00272 0.05114 -0.07573 -0.02596 1.00212 D38 -1.06910 0.00091 0.05444 -0.08446 -0.02948 -1.09858 D39 3.12006 -0.00206 0.04302 -0.08780 -0.04420 3.07587 D40 -2.04360 0.00387 0.06292 -0.02296 0.03996 -2.00364 Item Value Threshold Converged? Maximum Force 0.081034 0.000450 NO RMS Force 0.015388 0.000300 NO Maximum Displacement 0.280638 0.001800 NO RMS Displacement 0.083375 0.001200 NO Predicted change in Energy=-2.866088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473985 0.970351 1.672570 2 6 0 -0.286653 -0.391370 1.394206 3 6 0 0.860105 -0.820957 0.568844 4 6 0 1.399415 0.202615 -0.376458 5 6 0 0.700176 1.512976 -0.379937 6 6 0 0.033336 1.948858 0.785510 7 1 0 -1.060977 1.257207 2.546114 8 1 0 -0.802112 -1.144423 1.980041 9 1 0 0.901739 2.211316 -1.191248 10 1 0 -0.123164 3.012182 0.937649 11 6 0 2.465824 0.008176 -1.167064 12 6 0 1.404861 -2.040570 0.700208 13 1 0 1.028829 -2.786671 1.383271 14 1 0 2.257926 -2.380257 0.133817 15 1 0 3.040990 -0.909297 -1.167870 16 1 0 2.842593 0.746110 -1.861909 17 16 0 -1.535736 -0.359278 -0.657115 18 8 0 -0.899890 0.771922 -1.358636 19 8 0 -1.576261 -1.697557 -1.171236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402449 0.000000 3 C 2.491343 1.476760 0.000000 4 C 2.880549 2.516127 1.494039 0.000000 5 C 2.426084 2.783514 2.524481 1.485259 0.000000 6 C 1.414823 2.439174 2.898684 2.503140 1.411715 7 H 1.090837 2.155058 3.452378 3.963221 3.424742 8 H 2.162054 1.084430 2.204330 3.494899 3.858515 9 H 3.410874 3.856271 3.506328 2.224060 1.089280 10 H 2.198240 3.437927 3.974392 3.455256 2.159061 11 C 4.199021 3.780989 2.505828 1.341675 2.449797 12 C 3.679836 2.462258 1.342189 2.488196 3.780342 13 H 4.056767 2.732779 2.134430 3.488526 4.658743 14 H 4.588864 3.466862 2.138824 2.769232 4.224665 15 H 4.894509 4.231512 2.789308 2.134818 3.459430 16 H 4.852063 4.657073 3.506355 2.141195 2.715562 17 S 2.884902 2.401907 2.730600 3.001600 2.929413 18 O 3.067406 3.050811 3.057781 2.564290 2.016736 19 O 4.052157 3.154474 3.119645 3.618974 4.014454 6 7 8 9 10 6 C 0.000000 7 H 2.185321 0.000000 8 H 3.419542 2.480983 0.000000 9 H 2.174990 4.327870 4.921501 0.000000 10 H 1.085494 2.558631 4.338769 2.494798 0.000000 11 C 3.673662 5.271252 4.681043 2.701994 4.489625 12 C 4.219466 4.512544 2.704031 4.680734 5.284084 13 H 4.875814 4.698131 2.530901 5.623538 5.928943 14 H 4.910677 5.483196 3.781489 4.967653 5.949297 15 H 4.585928 5.942520 4.973335 3.783539 5.461051 16 H 4.043187 5.910140 5.623040 2.522604 4.665654 17 S 3.141758 3.619267 2.847674 3.582531 3.988154 18 O 2.617910 3.938087 3.850805 2.312085 3.300757 19 O 4.440270 4.776488 3.291779 4.628193 5.361020 11 12 13 14 15 11 C 0.000000 12 C 2.968116 0.000000 13 H 4.047263 1.079186 0.000000 14 H 2.727660 1.078844 1.799163 0.000000 15 H 1.082855 2.728811 3.752552 2.114545 0.000000 16 H 1.081347 4.049334 5.128497 3.754854 1.805941 17 S 4.050624 3.649134 4.078285 4.370561 4.637867 18 O 3.456593 4.178615 4.888926 4.704832 4.288755 19 O 4.387254 3.536531 3.807647 4.107339 4.684055 16 17 18 19 16 H 0.000000 17 S 4.673669 0.000000 18 O 3.776259 1.475142 0.000000 19 O 5.096549 1.434208 2.567279 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 0.106725 -1.377347 1.585083 2 6 0 0.116575 0.024733 1.554455 3 6 0 -0.847855 0.747163 0.700763 4 6 0 -1.363999 -0.009371 -0.479662 5 6 0 -0.825284 -1.382359 -0.654831 6 6 0 -0.380892 -2.104642 0.473780 7 1 0 0.530114 -1.891911 2.448733 8 1 0 0.628279 0.584271 2.329739 9 1 0 -0.990652 -1.892145 -1.603146 10 1 0 -0.369475 -3.189393 0.435310 11 6 0 -2.281064 0.466663 -1.335510 12 6 0 -1.262722 1.987844 1.000876 13 1 0 -0.902467 2.542709 1.853509 14 1 0 -1.984465 2.536475 0.416071 15 1 0 -2.741992 1.440368 -1.225881 16 1 0 -2.639476 -0.078063 -2.198137 17 16 0 1.626462 0.182670 -0.306849 18 8 0 0.969217 -0.708410 -1.281554 19 8 0 1.890514 1.572016 -0.545488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556471 1.0780306 0.9388404 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 347.4102007393 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998280 -0.039599 -0.042949 -0.004908 Ang= -6.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.132040167078E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 1.0004 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 0.006054090 -0.022672976 -0.003186897 2 6 -0.000892177 0.024565233 -0.001418940 3 6 0.000816226 0.003862277 -0.001380882 4 6 -0.003796886 0.001800741 0.000449811 5 6 -0.009613868 0.007839022 0.024716535 6 6 0.016946103 -0.009018141 -0.022659401 7 1 -0.001447579 0.001789932 -0.003173916 8 1 0.001594477 -0.001314028 0.001354650 9 1 0.001720341 -0.000649080 0.000315307 10 1 -0.004301684 -0.002551602 0.000551488 11 6 -0.000365566 -0.001184011 0.001512242 12 6 -0.001412587 0.000472408 0.000529308 13 1 -0.000208415 -0.000274185 0.000272352 14 1 0.000202249 -0.000131336 -0.000423296 15 1 -0.000361461 0.000240015 -0.000715396 16 1 -0.000441275 -0.000075364 0.000587009 17 16 -0.000128418 0.000088494 -0.016755721 18 8 -0.003825878 -0.006072589 0.012790647 19 8 -0.000537693 0.003285188 0.006635101 ------------------------------------------------------------------- Cartesian Forces: Max 0.024716535 RMS 0.007789428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029477701 RMS 0.004862645 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.89D-02 DEPred=-2.87D-02 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 8.4853D-01 1.4836D+00 Trust test= 6.58D-01 RLast= 4.95D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00381 0.00782 0.00888 0.01212 0.01260 Eigenvalues --- 0.01516 0.01628 0.02020 0.02644 0.02944 Eigenvalues --- 0.02945 0.02970 0.02971 0.03138 0.05108 Eigenvalues --- 0.11739 0.13508 0.15165 0.15445 0.15951 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.17101 Eigenvalues --- 0.19884 0.21193 0.22961 0.24076 0.24957 Eigenvalues --- 0.25052 0.28859 0.29255 0.30232 0.32596 Eigenvalues --- 0.32872 0.33180 0.33511 0.35616 0.35749 Eigenvalues --- 0.35867 0.35913 0.36007 0.36022 0.49959 Eigenvalues --- 0.58258 0.58697 0.63051 0.933571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.53240219D-03 EMin= 3.80937141D-03 Quartic linear search produced a step of -0.15786. Iteration 1 RMS(Cart)= 0.07311783 RMS(Int)= 0.00448864 Iteration 2 RMS(Cart)= 0.00417366 RMS(Int)= 0.00073213 Iteration 3 RMS(Cart)= 0.00004844 RMS(Int)= 0.00073162 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00073162 Iteration 1 RMS(Cart)= 0.00020611 RMS(Int)= 0.00004574 Iteration 2 RMS(Cart)= 0.00002152 RMS(Int)= 0.00004783 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00004828 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00004833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65024 -0.02389 -0.01823 -0.04337 -0.06155 2.58869 R2 2.67363 -0.00350 -0.00142 0.01454 0.01299 2.68662 R3 2.06138 -0.00129 -0.00061 0.00222 0.00162 2.06300 R4 2.79067 -0.00591 -0.01148 0.02342 0.01192 2.80259 R5 2.04928 0.00089 -0.00433 0.01153 0.00720 2.05647 R6 4.53895 0.00141 0.00000 0.00000 0.00000 4.53895 R7 2.82332 -0.00772 0.00010 -0.01437 -0.01452 2.80880 R8 2.53637 -0.00060 0.00037 0.00110 0.00147 2.53784 R9 2.80673 -0.00490 -0.01371 0.01768 0.00377 2.81050 R10 2.53540 -0.00160 0.00057 0.00053 0.00110 2.53650 R11 2.66775 -0.02948 -0.02606 -0.02387 -0.05011 2.61765 R12 2.05844 -0.00033 -0.00428 0.00924 0.00495 2.06339 R13 3.81108 0.00210 0.00000 0.00000 0.00000 3.81108 R14 2.05129 -0.00180 -0.00149 0.00291 0.00142 2.05270 R15 2.04630 -0.00039 0.00025 -0.00145 -0.00120 2.04510 R16 2.04345 -0.00058 0.00038 -0.00269 -0.00232 2.04113 R17 2.03937 0.00043 -0.00019 0.00154 0.00135 2.04072 R18 2.03872 0.00042 -0.00018 0.00098 0.00080 2.03952 R19 2.78762 -0.00684 -0.02300 -0.01992 -0.04278 2.74484 R20 2.71026 -0.00543 -0.00081 -0.00624 -0.00705 2.70321 A1 2.09345 0.00108 -0.00105 -0.00994 -0.01127 2.08219 A2 2.07848 0.00175 -0.00274 0.03265 0.02817 2.10665 A3 2.10966 -0.00293 0.00401 -0.02782 -0.02528 2.08439 A4 2.09106 0.00154 -0.00688 0.02290 0.01722 2.10828 A5 2.09849 0.00039 -0.00297 0.00011 -0.00255 2.09594 A6 2.05899 -0.00197 -0.00015 -0.02293 -0.02236 2.03663 A7 2.02043 -0.00343 -0.00276 -0.00266 -0.00539 2.01504 A8 2.12328 0.00027 0.00092 0.00037 0.00125 2.12453 A9 2.13880 0.00318 0.00190 0.00264 0.00451 2.14331 A10 2.02191 -0.00187 -0.00234 -0.01610 -0.01859 2.00332 A11 2.16575 0.00010 0.00364 -0.00327 0.00046 2.16621 A12 2.09517 0.00178 -0.00131 0.01955 0.01829 2.11347 A13 2.08616 0.00260 -0.00398 0.02420 0.02154 2.10770 A14 2.07172 -0.00282 0.00159 -0.01427 -0.01247 2.05925 A15 1.62129 0.00025 0.00863 -0.03086 -0.02308 1.59821 A16 2.09942 0.00050 -0.00439 0.00018 -0.00422 2.09519 A17 1.71057 -0.00408 0.00799 -0.02725 -0.01975 1.69082 A18 1.59173 0.00254 0.00492 0.01541 0.02134 1.61307 A19 2.06399 0.00049 0.00083 -0.00110 -0.00072 2.06326 A20 2.13876 -0.00341 0.00455 -0.04235 -0.03906 2.09969 A21 2.07861 0.00280 -0.00512 0.03796 0.03119 2.10979 A22 2.14767 0.00081 -0.00057 0.00579 0.00521 2.15288 A23 2.16119 -0.00085 0.00065 -0.00598 -0.00535 2.15584 A24 1.97431 0.00004 -0.00008 0.00024 0.00014 1.97444 A25 2.15166 -0.00002 -0.00027 -0.00004 -0.00031 2.15134 A26 2.15995 -0.00009 0.00037 -0.00103 -0.00067 2.15928 A27 1.97157 0.00010 -0.00010 0.00106 0.00095 1.97252 A28 2.16187 0.01271 -0.00793 0.09465 0.08672 2.24860 A29 1.97466 0.00942 -0.00118 0.08244 0.07812 2.05278 D1 0.45358 0.00053 0.01896 -0.01202 0.00754 0.46112 D2 -2.97335 0.00002 -0.01022 -0.01542 -0.02578 -2.99913 D3 -2.74795 -0.00146 0.02530 -0.10950 -0.08452 -2.83247 D4 0.10830 -0.00197 -0.00388 -0.11290 -0.11784 -0.00954 D5 0.01988 0.00001 -0.00136 -0.00699 -0.00848 0.01140 D6 3.09572 -0.00197 0.00559 -0.10371 -0.09611 2.99961 D7 -3.06068 0.00187 -0.00773 0.09014 0.08053 -2.98016 D8 0.01516 -0.00012 -0.00078 -0.00658 -0.00710 0.00805 D9 -0.43862 0.00022 -0.01845 0.01040 -0.00906 -0.44768 D10 2.66470 0.00094 -0.01619 0.02036 0.00360 2.66830 D11 2.98194 0.00035 0.01080 0.01022 0.02024 3.00217 D12 -0.19792 0.00107 0.01305 0.02018 0.03290 -0.16502 D13 -0.01595 0.00113 0.00366 0.00553 0.00923 -0.00673 D14 3.09693 0.00140 0.00328 0.01308 0.01691 3.11384 D15 -3.11891 0.00048 0.00140 -0.00448 -0.00350 -3.12241 D16 -0.00602 0.00074 0.00102 0.00308 0.00418 -0.00184 D17 0.03425 -0.00029 -0.00162 -0.00176 -0.00364 0.03061 D18 -3.11295 -0.00050 -0.00244 -0.00576 -0.00845 -3.12140 D19 3.13496 0.00033 0.00072 0.00876 0.00974 -3.13849 D20 -0.01224 0.00012 -0.00010 0.00477 0.00492 -0.00731 D21 0.47553 -0.00101 0.01349 -0.02478 -0.01096 0.46457 D22 -2.90774 0.00034 -0.01071 0.02156 0.01188 -2.89586 D23 -1.28535 0.00316 0.00001 0.02106 0.02277 -1.26258 D24 -2.63859 -0.00124 0.01376 -0.03164 -0.01810 -2.65670 D25 0.26132 0.00011 -0.01044 0.01471 0.00474 0.26606 D26 1.88371 0.00293 0.00028 0.01420 0.01563 1.89934 D27 -0.02423 0.00044 0.00120 0.00995 0.01082 -0.01342 D28 3.12287 0.00000 0.00099 -0.00285 -0.00220 3.12067 D29 3.08751 0.00065 0.00080 0.01724 0.01837 3.10589 D30 -0.04857 0.00022 0.00058 0.00443 0.00535 -0.04321 D31 -0.49022 0.00006 -0.01582 0.02267 0.00680 -0.48341 D32 2.71481 0.00222 -0.02264 0.11903 0.09768 2.81249 D33 2.89695 -0.00085 0.00739 -0.02247 -0.01545 2.88150 D34 -0.18121 0.00130 0.00057 0.07389 0.07542 -0.10579 D35 1.21929 -0.00148 -0.00205 -0.02421 -0.02781 1.19148 D36 -1.85887 0.00067 -0.00888 0.07214 0.06306 -1.79580 D37 1.00212 0.00338 0.00410 0.12387 0.12849 1.13061 D38 -1.09858 0.00126 0.00465 0.10899 0.11308 -0.98550 D39 3.07587 0.00074 0.00698 0.10904 0.11598 -3.09133 D40 -2.00364 0.00430 -0.00631 0.05035 0.04404 -1.95960 Item Value Threshold Converged? Maximum Force 0.029474 0.000450 NO RMS Force 0.004911 0.000300 NO Maximum Displacement 0.404382 0.001800 NO RMS Displacement 0.073832 0.001200 NO Predicted change in Energy=-4.543118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474559 0.943389 1.647055 2 6 0 -0.276776 -0.380142 1.354295 3 6 0 0.890336 -0.813321 0.548262 4 6 0 1.444233 0.210916 -0.375526 5 6 0 0.733626 1.517282 -0.356227 6 6 0 0.049508 1.935068 0.773470 7 1 0 -1.143466 1.241238 2.456774 8 1 0 -0.781371 -1.148935 1.936192 9 1 0 0.935639 2.222455 -1.165034 10 1 0 -0.207236 2.981026 0.914812 11 6 0 2.514890 0.015758 -1.161187 12 6 0 1.420564 -2.040541 0.676131 13 1 0 1.022631 -2.791180 1.342746 14 1 0 2.279605 -2.382972 0.119706 15 1 0 3.078267 -0.908060 -1.180444 16 1 0 2.898203 0.760714 -1.842930 17 16 0 -1.616254 -0.296978 -0.637698 18 8 0 -0.852699 0.731587 -1.322393 19 8 0 -1.738129 -1.685971 -0.957246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369876 0.000000 3 C 2.481192 1.483066 0.000000 4 C 2.882553 2.510678 1.486353 0.000000 5 C 2.408777 2.747184 2.504869 1.487255 0.000000 6 C 1.421698 2.409152 2.882941 2.497629 1.385199 7 H 1.091694 2.143708 3.464099 3.972364 3.393030 8 H 2.134374 1.088238 2.198543 3.485190 3.828723 9 H 3.395956 3.819749 3.486168 2.219973 1.091900 10 H 2.181653 3.390492 3.966874 3.473591 2.154834 11 C 4.205179 3.778596 2.499753 1.342258 2.464840 12 C 3.665790 2.469371 1.342967 2.485075 3.767725 13 H 4.034995 2.738923 2.135564 3.484650 4.640354 14 H 4.580709 3.474280 2.139517 2.769721 4.222386 15 H 4.903589 4.237914 2.790061 2.137771 3.472601 16 H 4.856840 4.648042 3.496701 2.137658 2.732778 17 S 2.839380 2.401907 2.820657 3.113402 2.982064 18 O 3.000912 2.955045 2.987350 2.538415 2.016735 19 O 3.910566 3.030506 3.152285 3.750200 4.090431 6 7 8 9 10 6 C 0.000000 7 H 2.176717 0.000000 8 H 3.399023 2.472862 0.000000 9 H 2.150725 4.289867 4.892034 0.000000 10 H 1.086243 2.506200 4.292951 2.491456 0.000000 11 C 3.674882 5.289141 4.670718 2.713588 4.529079 12 C 4.206511 4.529350 2.689095 4.668851 5.284206 13 H 4.858854 4.710990 2.510692 5.606520 5.917269 14 H 4.903693 5.505833 3.767233 4.966564 5.965656 15 H 4.590701 5.972593 4.966714 3.793575 5.505417 16 H 4.042242 5.920595 5.609616 2.539269 4.709425 17 S 3.122208 3.487893 2.836860 3.624608 3.891135 18 O 2.579726 3.824447 3.762955 2.333582 3.237543 19 O 4.393511 4.536266 3.094475 4.740043 5.256339 11 12 13 14 15 11 C 0.000000 12 C 2.966758 0.000000 13 H 4.046655 1.079900 0.000000 14 H 2.729459 1.079269 1.800679 0.000000 15 H 1.082222 2.734477 3.760089 2.122172 0.000000 16 H 1.080121 4.046741 5.126622 3.757307 1.804471 17 S 4.175907 3.740110 4.136051 4.483610 4.765137 18 O 3.446601 4.104450 4.798929 4.646660 4.261583 19 O 4.585373 3.573650 3.759421 4.217561 4.883916 16 17 18 19 16 H 0.000000 17 S 4.790785 0.000000 18 O 3.786961 1.452504 0.000000 19 O 5.316604 1.430478 2.600366 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 0.238101 -1.209487 1.633314 2 6 0 0.195033 0.150932 1.478506 3 6 0 -0.861061 0.788382 0.655216 4 6 0 -1.445149 -0.068425 -0.409664 5 6 0 -0.871479 -1.438089 -0.492428 6 6 0 -0.316814 -2.042546 0.623707 7 1 0 0.813013 -1.660245 2.444541 8 1 0 0.729763 0.796222 2.172717 9 1 0 -1.083016 -2.029082 -1.385862 10 1 0 -0.176524 -3.118975 0.662980 11 6 0 -2.430719 0.321237 -1.233359 12 6 0 -1.274377 2.045102 0.886268 13 1 0 -0.853496 2.674981 1.655876 14 1 0 -2.052051 2.533763 0.319474 15 1 0 -2.896382 1.296912 -1.184160 16 1 0 -2.835420 -0.303002 -2.016432 17 16 0 1.661638 0.133942 -0.423582 18 8 0 0.851582 -0.729747 -1.264783 19 8 0 1.944255 1.527711 -0.577867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3022482 1.0545088 0.9163362 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 347.8467071147 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999103 0.034573 -0.023888 -0.005224 Ang= 4.85 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) = 0.918152414965E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0003 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 -0.002177964 0.002043805 -0.000043191 2 6 0.006018434 -0.005786206 0.003940389 3 6 -0.002142179 -0.000697557 0.000040301 4 6 -0.002100879 0.003295066 -0.000555905 5 6 0.005245140 0.006835984 0.008738324 6 6 0.005621302 0.000026480 -0.008905653 7 1 0.000731090 0.000891515 -0.000386672 8 1 0.000561973 -0.002551750 0.000377029 9 1 0.001960633 -0.001229550 -0.000128397 10 1 -0.000527190 -0.001182163 0.000087253 11 6 -0.002411131 0.000228474 0.001309695 12 6 -0.002774559 0.001676186 0.000871744 13 1 -0.000049886 -0.000049592 0.000122377 14 1 0.000182264 0.000098138 -0.000119549 15 1 -0.000388920 0.000447975 -0.000124725 16 1 0.000046037 0.000276892 0.000326011 17 16 -0.000893573 -0.009568907 -0.007456092 18 8 -0.005965146 0.000589031 -0.000499509 19 8 -0.000935446 0.004656179 0.002406571 ------------------------------------------------------------------- Cartesian Forces: Max 0.009568907 RMS 0.003308105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008564857 RMS 0.002100732 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.02D-03 DEPred=-4.54D-03 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 1.4270D+00 1.1092D+00 Trust test= 8.85D-01 RLast= 3.70D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00774 0.00901 0.01222 0.01363 Eigenvalues --- 0.01518 0.01663 0.02044 0.02730 0.02944 Eigenvalues --- 0.02945 0.02965 0.02975 0.03269 0.05358 Eigenvalues --- 0.10836 0.12837 0.14989 0.15522 0.15766 Eigenvalues --- 0.15990 0.16000 0.16000 0.16001 0.17800 Eigenvalues --- 0.19257 0.20894 0.22795 0.24269 0.24819 Eigenvalues --- 0.25102 0.27735 0.29208 0.30246 0.32704 Eigenvalues --- 0.32944 0.33132 0.35281 0.35669 0.35755 Eigenvalues --- 0.35876 0.35912 0.36006 0.36128 0.46677 Eigenvalues --- 0.57897 0.58526 0.60630 0.931011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.62055312D-03 EMin= 4.29819620D-03 Quartic linear search produced a step of 0.00306. Iteration 1 RMS(Cart)= 0.09668381 RMS(Int)= 0.00787566 Iteration 2 RMS(Cart)= 0.01402326 RMS(Int)= 0.00158826 Iteration 3 RMS(Cart)= 0.00031843 RMS(Int)= 0.00158019 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00158019 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00158019 Iteration 1 RMS(Cart)= 0.00072862 RMS(Int)= 0.00016277 Iteration 2 RMS(Cart)= 0.00007632 RMS(Int)= 0.00017023 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00017183 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00017200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58869 0.00417 -0.00019 -0.00482 -0.00489 2.58380 R2 2.68662 0.00282 0.00004 0.01044 0.01007 2.69669 R3 2.06300 -0.00049 0.00000 -0.00252 -0.00252 2.06048 R4 2.80259 -0.00510 0.00004 -0.02380 -0.02451 2.77808 R5 2.05647 0.00174 0.00002 0.00644 0.00646 2.06293 R6 4.53895 0.00425 0.00000 0.00000 0.00000 4.53895 R7 2.80880 0.00164 -0.00004 -0.00316 -0.00413 2.80467 R8 2.53784 -0.00254 0.00000 -0.00486 -0.00486 2.53298 R9 2.81050 -0.00413 0.00001 -0.01690 -0.01701 2.79349 R10 2.53650 -0.00322 0.00000 -0.00704 -0.00703 2.52947 R11 2.61765 -0.00856 -0.00015 -0.06118 -0.06190 2.55575 R12 2.06339 -0.00034 0.00002 -0.00151 -0.00149 2.06190 R13 3.81108 0.00698 0.00000 0.00000 0.00000 3.81108 R14 2.05270 -0.00100 0.00000 -0.00402 -0.00402 2.04868 R15 2.04510 -0.00058 0.00000 -0.00214 -0.00214 2.04296 R16 2.04113 0.00000 -0.00001 -0.00066 -0.00066 2.04047 R17 2.04072 0.00013 0.00000 0.00080 0.00081 2.04152 R18 2.03952 0.00018 0.00000 0.00092 0.00092 2.04045 R19 2.74484 0.00258 -0.00013 -0.00014 0.00016 2.74500 R20 2.70321 -0.00498 -0.00002 -0.01019 -0.01021 2.69300 A1 2.08219 0.00035 -0.00003 0.01824 0.01744 2.09963 A2 2.10665 0.00083 0.00009 0.00514 0.00551 2.11216 A3 2.08439 -0.00112 -0.00008 -0.02169 -0.02146 2.06293 A4 2.10828 -0.00280 0.00005 0.00004 -0.00068 2.10759 A5 2.09594 0.00351 -0.00001 0.02061 0.02058 2.11651 A6 2.03663 -0.00052 -0.00007 -0.01042 -0.01049 2.02614 A7 2.01504 0.00039 -0.00002 0.00391 0.00260 2.01764 A8 2.12453 -0.00264 0.00000 -0.01370 -0.01307 2.11146 A9 2.14331 0.00225 0.00001 0.00953 0.01017 2.15349 A10 2.00332 0.00201 -0.00006 0.01706 0.01623 2.01955 A11 2.16621 0.00002 0.00000 -0.00618 -0.00580 2.16040 A12 2.11347 -0.00203 0.00006 -0.01068 -0.01028 2.10319 A13 2.10770 -0.00023 0.00007 0.00568 0.00684 2.11454 A14 2.05925 -0.00037 -0.00004 -0.01783 -0.01901 2.04025 A15 1.59821 -0.00326 -0.00007 -0.02538 -0.02777 1.57043 A16 2.09519 0.00074 -0.00001 0.01980 0.01940 2.11460 A17 1.69082 0.00110 -0.00006 -0.02836 -0.03143 1.65939 A18 1.61307 0.00152 0.00007 0.01839 0.02244 1.63551 A19 2.06326 0.00102 0.00000 0.00560 0.00387 2.06713 A20 2.09969 -0.00118 -0.00012 -0.01765 -0.01741 2.08229 A21 2.10979 0.00018 0.00010 0.00790 0.00875 2.11854 A22 2.15288 0.00019 0.00002 0.00306 0.00308 2.15596 A23 2.15584 -0.00033 -0.00002 -0.00430 -0.00432 2.15152 A24 1.97444 0.00014 0.00000 0.00125 0.00125 1.97569 A25 2.15134 0.00005 0.00000 0.00040 0.00039 2.15174 A26 2.15928 -0.00018 0.00000 -0.00139 -0.00140 2.15789 A27 1.97252 0.00013 0.00000 0.00101 0.00102 1.97354 A28 2.24860 0.00504 0.00027 0.05060 0.05087 2.29946 A29 2.05278 0.00189 0.00024 0.02028 0.00952 2.06230 D1 0.46112 -0.00105 0.00002 -0.08412 -0.08346 0.37766 D2 -2.99913 -0.00042 -0.00008 -0.04857 -0.04839 -3.04752 D3 -2.83247 -0.00077 -0.00026 -0.07317 -0.07337 -2.90584 D4 -0.00954 -0.00014 -0.00036 -0.03763 -0.03830 -0.04784 D5 0.01140 -0.00045 -0.00003 0.01735 0.01688 0.02829 D6 2.99961 -0.00025 -0.00029 -0.01213 -0.01373 2.98588 D7 -2.98016 -0.00090 0.00025 0.00424 0.00481 -2.97534 D8 0.00805 -0.00070 -0.00002 -0.02524 -0.02580 -0.01775 D9 -0.44768 0.00176 -0.00003 0.09209 0.09073 -0.35696 D10 2.66830 0.00157 0.00001 0.08121 0.08055 2.74885 D11 3.00217 0.00043 0.00006 0.05231 0.05201 3.05418 D12 -0.16502 0.00023 0.00010 0.04143 0.04183 -0.12319 D13 -0.00673 0.00008 0.00003 -0.02638 -0.02615 -0.03287 D14 3.11384 0.00011 0.00005 -0.01581 -0.01463 3.09921 D15 -3.12241 0.00037 -0.00001 -0.01500 -0.01532 -3.13772 D16 -0.00184 0.00040 0.00001 -0.00443 -0.00380 -0.00564 D17 0.03061 0.00009 -0.00001 0.00422 0.00390 0.03450 D18 -3.12140 0.00017 -0.00003 0.00643 0.00610 -3.11530 D19 -3.13849 -0.00016 0.00003 -0.00758 -0.00725 3.13745 D20 -0.00731 -0.00008 0.00002 -0.00537 -0.00504 -0.01235 D21 0.46457 -0.00036 -0.00003 -0.03135 -0.03174 0.43283 D22 -2.89586 0.00041 0.00004 0.01033 0.01135 -2.88451 D23 -1.26258 0.00036 0.00007 0.01654 0.02125 -1.24132 D24 -2.65670 -0.00041 -0.00006 -0.04162 -0.04289 -2.69959 D25 0.26606 0.00035 0.00001 0.00007 0.00020 0.26626 D26 1.89934 0.00031 0.00005 0.00628 0.01010 1.90944 D27 -0.01342 0.00010 0.00003 0.00303 0.00267 -0.01075 D28 3.12067 0.00027 -0.00001 0.00457 0.00417 3.12484 D29 3.10589 0.00018 0.00006 0.01456 0.01501 3.12090 D30 -0.04321 0.00035 0.00002 0.01610 0.01651 -0.02670 D31 -0.48341 0.00135 0.00002 0.04289 0.04318 -0.44024 D32 2.81249 0.00127 0.00030 0.07489 0.07686 2.88934 D33 2.88150 0.00071 -0.00005 0.00507 0.00310 2.88459 D34 -0.10579 0.00063 0.00023 0.03708 0.03678 -0.06901 D35 1.19148 -0.00186 -0.00009 -0.00330 -0.00762 1.18386 D36 -1.79580 -0.00194 0.00019 0.02870 0.02606 -1.76975 D37 1.13061 -0.00234 0.00039 -0.22373 -0.22150 0.90911 D38 -0.98550 -0.00171 0.00035 -0.22250 -0.22228 -1.20778 D39 -3.09133 -0.00284 0.00036 -0.24220 -0.24146 2.95039 D40 -1.95960 -0.00061 0.00013 0.19232 0.19246 -1.76714 Item Value Threshold Converged? Maximum Force 0.008548 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.678403 0.001800 NO RMS Displacement 0.106990 0.001200 NO Predicted change in Energy=-2.256010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464292 0.976553 1.656187 2 6 0 -0.265265 -0.352824 1.405955 3 6 0 0.846348 -0.799213 0.553757 4 6 0 1.406681 0.227697 -0.359609 5 6 0 0.744938 1.549031 -0.322115 6 6 0 0.070834 1.963079 0.774814 7 1 0 -1.137820 1.304477 2.448471 8 1 0 -0.739083 -1.121904 2.018920 9 1 0 0.965301 2.234882 -1.141610 10 1 0 -0.215734 3.000735 0.903104 11 6 0 2.449319 0.012765 -1.171021 12 6 0 1.330148 -2.045726 0.647618 13 1 0 0.923347 -2.790854 1.315752 14 1 0 2.159314 -2.411288 0.060485 15 1 0 2.980739 -0.927191 -1.224217 16 1 0 2.840973 0.761450 -1.843315 17 16 0 -1.468581 -0.431064 -0.671318 18 8 0 -0.871021 0.764937 -1.239227 19 8 0 -1.379133 -1.804209 -1.041869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367286 0.000000 3 C 2.467078 1.470098 0.000000 4 C 2.850396 2.499924 1.484168 0.000000 5 C 2.388231 2.761121 2.508324 1.478254 0.000000 6 C 1.427029 2.423780 2.877594 2.466365 1.352445 7 H 1.090361 2.143558 3.457221 3.939448 3.358680 8 H 2.147233 1.091656 2.182755 3.476079 3.849241 9 H 3.384494 3.834137 3.477665 2.198894 1.091112 10 H 2.173989 3.391411 3.961019 3.452017 2.128732 11 C 4.172664 3.760774 2.490720 1.338536 2.446563 12 C 3.656692 2.446698 1.340397 2.487732 3.768969 13 H 4.029242 2.713839 2.133822 3.485985 4.642094 14 H 4.572422 3.453425 2.136816 2.776180 4.222673 15 H 4.877418 4.217137 2.780862 2.135175 3.456048 16 H 4.818460 4.631207 3.487141 2.131542 2.706972 17 S 2.899528 2.401907 2.644851 2.966186 2.990382 18 O 2.931490 2.934846 2.934402 2.500056 2.016735 19 O 3.981090 3.055988 2.916985 3.514951 4.034098 6 7 8 9 10 6 C 0.000000 7 H 2.166963 0.000000 8 H 3.423578 2.496163 0.000000 9 H 2.132283 4.263503 4.915475 0.000000 10 H 1.084117 2.472992 4.302917 2.482385 0.000000 11 C 3.639669 5.257072 4.650710 2.672261 4.509154 12 C 4.203875 4.534070 2.648703 4.653821 5.284107 13 H 4.859966 4.722626 2.458355 5.594499 5.916949 14 H 4.899704 5.511849 3.728093 4.945462 5.969996 15 H 4.562602 5.952437 4.938919 3.750669 5.492862 16 H 3.996521 5.877508 5.592913 2.486270 4.679816 17 S 3.192651 3.585330 2.871726 3.640361 3.978150 18 O 2.525668 3.736496 3.767373 2.354219 3.165088 19 O 4.426647 4.680239 3.200568 4.671251 5.312618 11 12 13 14 15 11 C 0.000000 12 C 2.966037 0.000000 13 H 4.046345 1.080327 0.000000 14 H 2.734363 1.079758 1.802049 0.000000 15 H 1.081089 2.734838 3.762651 2.127849 0.000000 16 H 1.079769 4.045686 5.125998 3.762363 1.803975 17 S 3.974497 3.489929 3.903636 4.197433 4.510908 18 O 3.405154 4.037964 4.731947 4.578273 4.207086 19 O 4.239708 3.202015 3.439951 3.755574 4.450943 16 17 18 19 16 H 0.000000 17 S 4.622545 0.000000 18 O 3.760829 1.452590 0.000000 19 O 5.003421 1.425074 2.626336 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 -0.193280 -1.437288 1.504027 2 6 0 0.216548 -0.133030 1.524573 3 6 0 -0.496627 0.891417 0.747992 4 6 0 -1.327273 0.384131 -0.372473 5 6 0 -1.292814 -1.078298 -0.585423 6 6 0 -0.987952 -1.925336 0.423880 7 1 0 0.182650 -2.155919 2.232816 8 1 0 0.895609 0.235430 2.295823 9 1 0 -1.684886 -1.448363 -1.534030 10 1 0 -1.182040 -2.989110 0.346257 11 6 0 -2.080606 1.167013 -1.154307 12 6 0 -0.417754 2.187747 1.079614 13 1 0 0.184539 2.554817 1.897910 14 1 0 -0.941620 2.972408 0.554495 15 1 0 -2.156627 2.238310 -1.030624 16 1 0 -2.670290 0.790911 -1.976937 17 16 0 1.572753 -0.233328 -0.455277 18 8 0 0.597361 -0.932840 -1.273392 19 8 0 2.113534 1.082417 -0.540179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2723740 1.1391547 0.9612282 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 350.5443208155 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986705 -0.050289 -0.008081 0.154331 Ang= -18.71 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) = 0.969676814310E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0003 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 -0.004183307 0.000859521 0.004757329 2 6 -0.000474095 -0.002209296 0.007590790 3 6 0.006591507 -0.001230739 0.001004398 4 6 0.002802841 -0.002693371 -0.000723903 5 6 0.017741942 0.002349641 -0.015437124 6 6 -0.012136386 0.008186113 0.015585938 7 1 0.000369860 -0.000014279 0.000958430 8 1 -0.000691382 0.000571372 0.000123291 9 1 0.002136467 0.000967922 -0.000967298 10 1 -0.000415877 0.001803957 0.001455770 11 6 0.002606070 -0.001014262 -0.001848024 12 6 0.002050694 -0.002695261 0.000541893 13 1 0.000054438 -0.000246616 -0.000115665 14 1 0.000002558 -0.000327001 -0.000315921 15 1 0.000157160 -0.000015046 -0.000177463 16 1 0.000609781 0.000226460 -0.000289651 17 16 -0.005322423 0.000389769 -0.006558569 18 8 -0.009982989 -0.007101999 -0.005065768 19 8 -0.001916858 0.002193116 -0.000518452 ------------------------------------------------------------------- Cartesian Forces: Max 0.017741942 RMS 0.005086521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024440980 RMS 0.003991536 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 5.15D-04 DEPred=-2.26D-03 R=-2.28D-01 Trust test=-2.28D-01 RLast= 5.09D-01 DXMaxT set to 5.55D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54479. Iteration 1 RMS(Cart)= 0.05805850 RMS(Int)= 0.00188554 Iteration 2 RMS(Cart)= 0.00215905 RMS(Int)= 0.00038948 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00038948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038948 Iteration 1 RMS(Cart)= 0.00017952 RMS(Int)= 0.00003989 Iteration 2 RMS(Cart)= 0.00001871 RMS(Int)= 0.00004171 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00004209 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00004214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58380 0.00594 0.00267 0.00000 0.00267 2.58646 R2 2.69669 0.00494 -0.00549 0.00000 -0.00536 2.69133 R3 2.06048 0.00046 0.00137 0.00000 0.00137 2.06186 R4 2.77808 0.00870 0.01335 0.00000 0.01349 2.79157 R5 2.06293 -0.00003 -0.00352 0.00000 -0.00352 2.05941 R6 4.53895 0.01076 0.00000 0.00000 0.00000 4.53895 R7 2.80467 0.00281 0.00225 0.00000 0.00245 2.80712 R8 2.53298 0.00381 0.00265 0.00000 0.00265 2.53563 R9 2.79349 0.00705 0.00927 0.00000 0.00931 2.80281 R10 2.52947 0.00416 0.00383 0.00000 0.00383 2.53330 R11 2.55575 0.02444 0.03372 0.00000 0.03385 2.58960 R12 2.06190 0.00177 0.00081 0.00000 0.00081 2.06271 R13 3.81108 0.01239 0.00000 0.00000 0.00000 3.81108 R14 2.04868 0.00201 0.00219 0.00000 0.00219 2.05087 R15 2.04296 0.00010 0.00117 0.00000 0.00117 2.04413 R16 2.04047 0.00056 0.00036 0.00000 0.00036 2.04083 R17 2.04152 0.00008 -0.00044 0.00000 -0.00044 2.04108 R18 2.04045 0.00028 -0.00050 0.00000 -0.00050 2.03994 R19 2.74500 -0.00078 -0.00009 0.00000 -0.00021 2.74479 R20 2.69300 -0.00210 0.00556 0.00000 0.00556 2.69856 A1 2.09963 -0.00011 -0.00950 0.00000 -0.00930 2.09033 A2 2.11216 0.00002 -0.00300 0.00000 -0.00308 2.10909 A3 2.06293 0.00025 0.01169 0.00000 0.01160 2.07453 A4 2.10759 0.00255 0.00037 0.00000 0.00057 2.10817 A5 2.11651 -0.00245 -0.01121 0.00000 -0.01121 2.10530 A6 2.02614 -0.00040 0.00571 0.00000 0.00571 2.03185 A7 2.01764 0.00065 -0.00142 0.00000 -0.00112 2.01653 A8 2.11146 0.00062 0.00712 0.00000 0.00697 2.11844 A9 2.15349 -0.00122 -0.00554 0.00000 -0.00569 2.14780 A10 2.01955 0.00053 -0.00884 0.00000 -0.00862 2.01093 A11 2.16040 -0.00067 0.00316 0.00000 0.00305 2.16345 A12 2.10319 0.00013 0.00560 0.00000 0.00550 2.10869 A13 2.11454 -0.00111 -0.00373 0.00000 -0.00400 2.11054 A14 2.04025 -0.00161 0.01035 0.00000 0.01061 2.05085 A15 1.57043 0.00734 0.01513 0.00000 0.01572 1.58615 A16 2.11460 0.00264 -0.01057 0.00000 -0.01043 2.10417 A17 1.65939 -0.00835 0.01712 0.00000 0.01784 1.67723 A18 1.63551 0.00176 -0.01222 0.00000 -0.01320 1.62231 A19 2.06713 -0.00308 -0.00211 0.00000 -0.00171 2.06542 A20 2.08229 0.00071 0.00948 0.00000 0.00941 2.09169 A21 2.11854 0.00237 -0.00476 0.00000 -0.00493 2.11360 A22 2.15596 0.00004 -0.00168 0.00000 -0.00168 2.15428 A23 2.15152 0.00036 0.00235 0.00000 0.00235 2.15388 A24 1.97569 -0.00040 -0.00068 0.00000 -0.00068 1.97501 A25 2.15174 0.00022 -0.00021 0.00000 -0.00021 2.15152 A26 2.15789 0.00004 0.00076 0.00000 0.00076 2.15865 A27 1.97354 -0.00026 -0.00055 0.00000 -0.00055 1.97299 A28 2.29946 0.00064 -0.02771 0.00000 -0.02771 2.27175 A29 2.06230 0.00258 -0.00518 0.00000 -0.00245 2.05985 D1 0.37766 0.00038 0.04547 0.00000 0.04531 0.42297 D2 -3.04752 -0.00093 0.02636 0.00000 0.02630 -3.02123 D3 -2.90584 0.00172 0.03997 0.00000 0.03996 -2.86588 D4 -0.04784 0.00042 0.02086 0.00000 0.02095 -0.02689 D5 0.02829 0.00146 -0.00920 0.00000 -0.00908 0.01921 D6 2.98588 0.00172 0.00748 0.00000 0.00781 2.99370 D7 -2.97534 0.00017 -0.00262 0.00000 -0.00270 -2.97804 D8 -0.01775 0.00043 0.01406 0.00000 0.01419 -0.00355 D9 -0.35696 -0.00306 -0.04943 0.00000 -0.04910 -0.40606 D10 2.74885 -0.00168 -0.04388 0.00000 -0.04371 2.70514 D11 3.05418 -0.00146 -0.02833 0.00000 -0.02825 3.02594 D12 -0.12319 -0.00009 -0.02279 0.00000 -0.02286 -0.14605 D13 -0.03287 0.00161 0.01424 0.00000 0.01420 -0.01867 D14 3.09921 0.00168 0.00797 0.00000 0.00770 3.10691 D15 -3.13772 0.00016 0.00834 0.00000 0.00842 -3.12930 D16 -0.00564 0.00023 0.00207 0.00000 0.00193 -0.00371 D17 0.03450 -0.00066 -0.00212 0.00000 -0.00205 0.03246 D18 -3.11530 -0.00104 -0.00332 0.00000 -0.00325 -3.11855 D19 3.13745 0.00087 0.00395 0.00000 0.00387 3.14132 D20 -0.01235 0.00049 0.00275 0.00000 0.00267 -0.00968 D21 0.43283 -0.00075 0.01729 0.00000 0.01738 0.45021 D22 -2.88451 -0.00102 -0.00618 0.00000 -0.00642 -2.89093 D23 -1.24132 0.00463 -0.01158 0.00000 -0.01271 -1.25403 D24 -2.69959 -0.00082 0.02337 0.00000 0.02367 -2.67592 D25 0.26626 -0.00108 -0.00011 0.00000 -0.00013 0.26613 D26 1.90944 0.00457 -0.00550 0.00000 -0.00642 1.90302 D27 -0.01075 -0.00001 -0.00145 0.00000 -0.00136 -0.01211 D28 3.12484 0.00017 -0.00227 0.00000 -0.00218 3.12266 D29 3.12090 0.00007 -0.00818 0.00000 -0.00827 3.11262 D30 -0.02670 0.00025 -0.00900 0.00000 -0.00909 -0.03579 D31 -0.44024 -0.00095 -0.02352 0.00000 -0.02359 -0.46382 D32 2.88934 -0.00102 -0.04187 0.00000 -0.04228 2.84707 D33 2.88459 -0.00023 -0.00169 0.00000 -0.00120 2.88340 D34 -0.06901 -0.00030 -0.02004 0.00000 -0.01989 -0.08890 D35 1.18386 0.00244 0.00415 0.00000 0.00521 1.18907 D36 -1.76975 0.00237 -0.01420 0.00000 -0.01348 -1.78323 D37 0.90911 0.00307 0.12067 0.00000 0.12032 1.02942 D38 -1.20778 0.00387 0.12110 0.00000 0.12126 -1.08652 D39 2.95039 0.00204 0.13155 0.00000 0.13153 3.08192 D40 -1.76714 -0.00416 -0.10485 0.00000 -0.10485 -1.87199 Item Value Threshold Converged? Maximum Force 0.024432 0.000450 NO RMS Force 0.003634 0.000300 NO Maximum Displacement 0.372900 0.001800 NO RMS Displacement 0.058251 0.001200 NO Predicted change in Energy=-9.909578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469748 0.959160 1.651590 2 6 0 -0.271792 -0.367314 1.378440 3 6 0 0.870235 -0.806693 0.550829 4 6 0 1.427203 0.218889 -0.368180 5 6 0 0.739164 1.532536 -0.340615 6 6 0 0.059671 1.948384 0.774394 7 1 0 -1.140601 1.271078 2.453547 8 1 0 -0.762621 -1.136185 1.974742 9 1 0 0.950065 2.229229 -1.154004 10 1 0 -0.210180 2.990772 0.910155 11 6 0 2.485403 0.014419 -1.165372 12 6 0 1.379508 -2.043018 0.662916 13 1 0 0.977487 -2.791259 1.330088 14 1 0 2.225160 -2.396125 0.092400 15 1 0 3.034276 -0.917044 -1.200040 16 1 0 2.872702 0.761103 -1.842704 17 16 0 -1.551955 -0.360043 -0.653870 18 8 0 -0.860502 0.749496 -1.286734 19 8 0 -1.576463 -1.746050 -0.996826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368697 0.000000 3 C 2.474969 1.477235 0.000000 4 C 2.868082 2.506172 1.485465 0.000000 5 C 2.399814 2.754380 2.506760 1.483181 0.000000 6 C 1.424191 2.416029 2.880529 2.483299 1.370360 7 H 1.091087 2.143597 3.461348 3.957633 3.377754 8 H 2.140251 1.089794 2.191418 3.481499 3.839050 9 H 3.391209 3.827302 3.482765 2.210577 1.091541 10 H 2.178198 3.391139 3.964486 3.463885 2.142926 11 C 4.190553 3.770786 2.495664 1.340564 2.456471 12 C 3.662007 2.459014 1.341797 2.486293 3.768514 13 H 4.032803 2.727370 2.134771 3.485304 4.641470 14 H 4.577286 3.464787 2.138288 2.772574 4.222566 15 H 4.891843 4.228576 2.785820 2.136591 3.465053 16 H 4.839555 4.640791 3.492400 2.134874 2.720913 17 S 2.868208 2.401907 2.741861 3.048305 2.988178 18 O 2.971598 2.949067 2.965436 2.521681 2.016736 19 O 3.944248 3.040555 3.043676 3.643925 4.067169 6 7 8 9 10 6 C 0.000000 7 H 2.172315 0.000000 8 H 3.410508 2.483352 0.000000 9 H 2.142521 4.278243 4.903912 0.000000 10 H 1.085275 2.491002 4.297709 2.487342 0.000000 11 C 3.658837 5.274815 4.661960 2.694953 4.520249 12 C 4.205435 4.532167 2.670571 4.662372 5.284626 13 H 4.859568 4.717100 2.486529 5.601496 5.917666 14 H 4.901961 5.509242 3.749333 4.957145 5.968104 15 H 4.577919 5.963738 4.954159 3.774267 5.500040 16 H 4.021441 5.901225 5.602515 2.515201 4.696149 17 S 3.156915 3.533526 2.852200 3.635184 3.933763 18 O 2.555836 3.786846 3.768633 2.342088 3.205083 19 O 4.411689 4.604141 3.140780 4.712843 5.285905 11 12 13 14 15 11 C 0.000000 12 C 2.966258 0.000000 13 H 4.046352 1.080095 0.000000 14 H 2.731381 1.079492 1.801303 0.000000 15 H 1.081706 2.734351 3.760932 2.124323 0.000000 16 H 1.079961 4.046091 5.126180 3.759259 1.804245 17 S 4.086822 3.627644 4.030506 4.355359 4.652103 18 O 3.427848 4.076384 4.771048 4.617169 4.237235 19 O 4.430172 3.403043 3.609662 4.007662 4.689079 16 17 18 19 16 H 0.000000 17 S 4.716766 0.000000 18 O 3.774394 1.452481 0.000000 19 O 5.176524 1.428018 2.612355 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 0.145235 -1.329448 1.575696 2 6 0 0.215802 0.035585 1.504729 3 6 0 -0.756183 0.802115 0.698567 4 6 0 -1.415386 0.047247 -0.397897 5 6 0 -0.983621 -1.364387 -0.541749 6 6 0 -0.483697 -2.060396 0.527612 7 1 0 0.680917 -1.877638 2.352228 8 1 0 0.789266 0.600770 2.239139 9 1 0 -1.252113 -1.882141 -1.464411 10 1 0 -0.420810 -3.143728 0.511494 11 6 0 -2.350635 0.565224 -1.206674 12 6 0 -1.038175 2.084007 0.977229 13 1 0 -0.561211 2.636057 1.773691 14 1 0 -1.756250 2.672423 0.426378 15 1 0 -2.715344 1.580129 -1.122744 16 1 0 -2.812071 0.013315 -2.012148 17 16 0 1.632569 0.075489 -0.434430 18 8 0 0.803186 -0.776300 -1.268864 19 8 0 1.937625 1.465464 -0.553364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839187 1.0938170 0.9362757 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9993096709 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999075 -0.023615 -0.004421 0.035652 Ang= -4.93 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992521 0.026534 0.005558 -0.119027 Ang= 14.02 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) = 0.833796031054E-02 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003034247 0.001570725 0.001974317 2 6 0.002989709 -0.004211503 0.005091674 3 6 0.001527815 -0.000859372 0.000383780 4 6 -0.000051550 0.000599976 -0.000596325 5 6 0.010347236 0.004880655 -0.001621093 6 6 -0.002071171 0.003327579 0.001572175 7 1 0.000571913 0.000471232 0.000207844 8 1 0.000018428 -0.001116117 0.000270076 9 1 0.002025574 -0.000261268 -0.000473632 10 1 -0.000484876 0.000157236 0.000701275 11 6 -0.000128620 -0.000320194 -0.000085734 12 6 -0.000687988 -0.000206987 0.000674697 13 1 -0.000004680 -0.000136688 0.000016418 14 1 0.000107093 -0.000095235 -0.000204225 15 1 -0.000135908 0.000249514 -0.000143583 16 1 0.000299793 0.000253846 0.000052268 17 16 -0.002070699 -0.004987438 -0.006917728 18 8 -0.007895318 -0.002910581 -0.002145934 19 8 -0.001322505 0.003594622 0.001243730 ------------------------------------------------------------------- Cartesian Forces: Max 0.010347236 RMS 0.002651056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009115771 RMS 0.001714483 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 ITU= 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00729 0.00873 0.00980 0.01308 0.01363 Eigenvalues --- 0.01624 0.01650 0.02041 0.02631 0.02944 Eigenvalues --- 0.02951 0.02964 0.02974 0.03189 0.05348 Eigenvalues --- 0.10068 0.12622 0.15059 0.15534 0.15788 Eigenvalues --- 0.15993 0.16000 0.16000 0.16004 0.18226 Eigenvalues --- 0.20874 0.20996 0.22707 0.24291 0.25022 Eigenvalues --- 0.25172 0.29168 0.30175 0.30482 0.32741 Eigenvalues --- 0.33003 0.33167 0.35606 0.35736 0.35821 Eigenvalues --- 0.35880 0.35958 0.36008 0.36253 0.49573 Eigenvalues --- 0.58411 0.59009 0.65463 0.923421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.27027698D-04 EMin= 7.28979972D-03 Quartic linear search produced a step of -0.00054. Iteration 1 RMS(Cart)= 0.03098732 RMS(Int)= 0.00084281 Iteration 2 RMS(Cart)= 0.00091634 RMS(Int)= 0.00006348 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00006348 Iteration 1 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58646 0.00480 0.00000 0.00940 0.00942 2.59589 R2 2.69133 0.00358 0.00000 0.01041 0.01042 2.70175 R3 2.06186 -0.00006 0.00000 -0.00062 -0.00062 2.06124 R4 2.79157 0.00104 0.00001 -0.00416 -0.00415 2.78742 R5 2.05941 0.00093 0.00000 0.00379 0.00379 2.06320 R6 4.53895 0.00633 0.00000 0.00000 0.00000 4.53895 R7 2.80712 0.00217 0.00000 0.00511 0.00509 2.81221 R8 2.53563 0.00022 0.00000 -0.00060 -0.00060 2.53503 R9 2.80281 0.00077 0.00000 -0.00299 -0.00302 2.79979 R10 2.53330 0.00011 0.00000 -0.00126 -0.00126 2.53204 R11 2.58960 0.00561 0.00002 -0.00022 -0.00021 2.58939 R12 2.06271 0.00058 0.00000 0.00086 0.00086 2.06357 R13 3.81108 0.00912 0.00000 0.00000 0.00000 3.81108 R14 2.05087 0.00036 0.00000 0.00009 0.00009 2.05096 R15 2.04413 -0.00028 0.00000 -0.00127 -0.00127 2.04285 R16 2.04083 0.00025 0.00000 0.00054 0.00054 2.04137 R17 2.04108 0.00011 0.00000 0.00048 0.00048 2.04156 R18 2.03994 0.00022 0.00000 0.00080 0.00080 2.04074 R19 2.74479 0.00095 0.00000 -0.00396 -0.00395 2.74084 R20 2.69856 -0.00376 0.00000 -0.00689 -0.00689 2.69168 A1 2.09033 0.00011 0.00000 0.00716 0.00692 2.09725 A2 2.10909 0.00047 0.00000 0.00510 0.00496 2.11405 A3 2.07453 -0.00049 0.00001 -0.00778 -0.00795 2.06659 A4 2.10817 -0.00050 0.00000 -0.00250 -0.00259 2.10558 A5 2.10530 0.00089 -0.00001 0.00899 0.00903 2.11433 A6 2.03185 -0.00040 0.00000 -0.00767 -0.00764 2.02420 A7 2.01653 0.00055 0.00000 0.00331 0.00322 2.01974 A8 2.11844 -0.00122 0.00000 -0.00808 -0.00805 2.11039 A9 2.14780 0.00068 0.00000 0.00501 0.00504 2.15284 A10 2.01093 0.00125 0.00000 0.00985 0.00972 2.02066 A11 2.16345 -0.00024 0.00000 -0.00283 -0.00278 2.16068 A12 2.10869 -0.00100 0.00000 -0.00711 -0.00705 2.10163 A13 2.11054 -0.00059 0.00000 0.00001 -0.00013 2.11041 A14 2.05085 -0.00084 0.00000 -0.01250 -0.01250 2.03835 A15 1.58615 0.00086 0.00001 -0.00507 -0.00514 1.58101 A16 2.10417 0.00147 0.00000 0.01453 0.01461 2.11878 A17 1.67723 -0.00254 0.00001 -0.02620 -0.02621 1.65102 A18 1.62231 0.00153 -0.00001 0.02125 0.02139 1.64369 A19 2.06542 -0.00061 0.00000 0.00159 0.00151 2.06693 A20 2.09169 -0.00046 0.00000 -0.00948 -0.00943 2.08226 A21 2.11360 0.00110 0.00000 0.00752 0.00754 2.12115 A22 2.15428 0.00013 0.00000 0.00149 0.00149 2.15577 A23 2.15388 -0.00003 0.00000 -0.00114 -0.00115 2.15273 A24 1.97501 -0.00010 0.00000 -0.00032 -0.00032 1.97469 A25 2.15152 0.00012 0.00000 0.00073 0.00072 2.15225 A26 2.15865 -0.00008 0.00000 -0.00072 -0.00072 2.15793 A27 1.97299 -0.00004 0.00000 -0.00004 -0.00004 1.97295 A28 2.27175 0.00301 -0.00001 0.02665 0.02664 2.29839 A29 2.05985 0.00143 0.00000 0.01436 0.01426 2.07410 D1 0.42297 -0.00047 0.00002 -0.03454 -0.03451 0.38846 D2 -3.02123 -0.00057 0.00001 -0.04043 -0.04047 -3.06170 D3 -2.86588 0.00023 0.00002 0.00036 0.00052 -2.86536 D4 -0.02689 0.00013 0.00001 -0.00553 -0.00544 -0.03233 D5 0.01921 0.00026 0.00000 0.01645 0.01644 0.03565 D6 2.99370 0.00053 0.00000 0.01475 0.01472 3.00841 D7 -2.97804 -0.00050 0.00000 -0.01882 -0.01870 -2.99674 D8 -0.00355 -0.00023 0.00001 -0.02052 -0.02042 -0.02397 D9 -0.40606 -0.00020 -0.00002 0.01759 0.01760 -0.38845 D10 2.70514 0.00023 -0.00002 0.02658 0.02654 2.73168 D11 3.02594 -0.00032 -0.00001 0.02050 0.02053 3.04647 D12 -0.14605 0.00011 -0.00001 0.02948 0.02947 -0.11659 D13 -0.01867 0.00054 0.00001 0.01560 0.01559 -0.00308 D14 3.10691 0.00060 0.00000 0.00931 0.00928 3.11620 D15 -3.12930 0.00014 0.00000 0.00670 0.00667 -3.12263 D16 -0.00371 0.00020 0.00000 0.00041 0.00036 -0.00335 D17 0.03246 -0.00020 0.00000 -0.00425 -0.00423 0.02823 D18 -3.11855 -0.00032 0.00000 -0.00801 -0.00799 -3.12654 D19 3.14132 0.00026 0.00000 0.00537 0.00535 -3.13651 D20 -0.00968 0.00013 0.00000 0.00161 0.00159 -0.00810 D21 0.45021 -0.00058 0.00001 -0.03259 -0.03261 0.41761 D22 -2.89093 -0.00020 0.00000 -0.01958 -0.01962 -2.91054 D23 -1.25403 0.00193 0.00000 0.00113 0.00114 -1.25289 D24 -2.67592 -0.00064 0.00001 -0.02655 -0.02656 -2.70248 D25 0.26613 -0.00027 0.00000 -0.01354 -0.01357 0.25256 D26 1.90302 0.00187 0.00000 0.00717 0.00719 1.91021 D27 -0.01211 0.00005 0.00000 0.00816 0.00813 -0.00397 D28 3.12266 0.00022 0.00000 0.01419 0.01417 3.13683 D29 3.11262 0.00013 0.00000 0.00168 0.00169 3.11432 D30 -0.03579 0.00030 0.00000 0.00771 0.00773 -0.02807 D31 -0.46382 0.00048 -0.00001 0.01861 0.01864 -0.44519 D32 2.84707 0.00037 -0.00002 0.02204 0.02211 2.86917 D33 2.88340 0.00037 0.00000 0.00834 0.00822 2.89161 D34 -0.08890 0.00025 -0.00001 0.01176 0.01169 -0.07721 D35 1.18907 -0.00015 0.00000 -0.00333 -0.00333 1.18574 D36 -1.78323 -0.00027 -0.00001 0.00010 0.00014 -1.78309 D37 1.02942 -0.00014 0.00005 0.01297 0.01311 1.04254 D38 -1.08652 0.00055 0.00005 0.01581 0.01572 -1.07080 D39 3.08192 -0.00087 0.00006 0.00105 0.00117 3.08310 D40 -1.87199 -0.00184 -0.00005 -0.07698 -0.07703 -1.94902 Item Value Threshold Converged? Maximum Force 0.005621 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.217454 0.001800 NO RMS Displacement 0.030997 0.001200 NO Predicted change in Energy=-3.711209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488802 0.947800 1.630807 2 6 0 -0.263272 -0.383515 1.378334 3 6 0 0.884640 -0.808666 0.555361 4 6 0 1.434636 0.221351 -0.367234 5 6 0 0.755219 1.537725 -0.341800 6 6 0 0.051349 1.945533 0.760851 7 1 0 -1.162190 1.264248 2.428409 8 1 0 -0.728410 -1.160566 1.988139 9 1 0 0.989591 2.228332 -1.154563 10 1 0 -0.236410 2.982871 0.898871 11 6 0 2.491168 0.018623 -1.165963 12 6 0 1.395869 -2.043509 0.671025 13 1 0 0.993346 -2.792321 1.337666 14 1 0 2.242639 -2.396233 0.101126 15 1 0 3.038910 -0.912489 -1.206456 16 1 0 2.881750 0.770427 -1.836161 17 16 0 -1.561965 -0.341951 -0.641771 18 8 0 -0.849520 0.750696 -1.275941 19 8 0 -1.691535 -1.717024 -0.989944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373683 0.000000 3 C 2.475500 1.475039 0.000000 4 C 2.866969 2.509136 1.488158 0.000000 5 C 2.405572 2.772607 2.515392 1.481585 0.000000 6 C 1.429705 2.429966 2.884825 2.481706 1.370248 7 H 1.090761 2.150774 3.463350 3.955598 3.380134 8 H 2.151815 1.091799 2.186005 3.483712 3.861417 9 H 3.403483 3.847984 3.486863 2.201346 1.091995 10 H 2.177371 3.400464 3.968691 3.467190 2.147333 11 C 4.191124 3.771220 2.495655 1.339898 2.449578 12 C 3.663482 2.451248 1.341481 2.491802 3.776438 13 H 4.033758 2.717184 2.135112 3.490507 4.650441 14 H 4.580748 3.458596 2.137957 2.779204 4.229022 15 H 4.894435 4.226743 2.784898 2.136254 3.459251 16 H 4.838590 4.642814 3.493045 2.133862 2.709981 17 S 2.824844 2.401907 2.763481 3.061421 2.998751 18 O 2.935669 2.945386 2.965230 2.514622 2.016735 19 O 3.926346 3.070330 3.138433 3.730685 4.123116 6 7 8 9 10 6 C 0.000000 7 H 2.171998 0.000000 8 H 3.429594 2.502343 0.000000 9 H 2.151531 4.289209 4.930795 0.000000 10 H 1.085322 2.479964 4.312382 2.507787 0.000000 11 C 3.657638 5.274288 4.658812 2.671644 4.526587 12 C 4.210495 4.535782 2.650838 4.663311 5.289683 13 H 4.864909 4.721420 2.459713 5.605192 5.920953 14 H 4.907945 5.514365 3.730258 4.953129 5.976357 15 H 4.578658 5.966546 4.945673 3.750621 5.507627 16 H 4.017028 5.897785 5.602433 2.484015 4.700876 17 S 3.130929 3.487936 2.877737 3.657834 3.896808 18 O 2.527394 3.752827 3.784417 2.362302 3.176211 19 O 4.417834 4.566544 3.179031 4.772984 5.270107 11 12 13 14 15 11 C 0.000000 12 C 2.970958 0.000000 13 H 4.051300 1.080349 0.000000 14 H 2.738396 1.079915 1.801846 0.000000 15 H 1.081032 2.739293 3.767049 2.131975 0.000000 16 H 1.080245 4.051180 5.131512 3.766866 1.803727 17 S 4.102765 3.656162 4.056119 4.387139 4.670379 18 O 3.421728 4.079220 4.772847 4.621788 4.229764 19 O 4.531937 3.521005 3.712495 4.138778 4.803256 16 17 18 19 16 H 0.000000 17 S 4.733979 0.000000 18 O 3.773144 1.450389 0.000000 19 O 5.274318 1.424373 2.623057 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 0.190088 -1.260789 1.595621 2 6 0 0.207129 0.109565 1.501578 3 6 0 -0.789796 0.819016 0.677830 4 6 0 -1.431606 0.013122 -0.396054 5 6 0 -0.982796 -1.394992 -0.500354 6 6 0 -0.440656 -2.042880 0.578491 7 1 0 0.740219 -1.778856 2.382210 8 1 0 0.747165 0.718787 2.229063 9 1 0 -1.266394 -1.936194 -1.405409 10 1 0 -0.339360 -3.123256 0.599706 11 6 0 -2.377223 0.486402 -1.218941 12 6 0 -1.097257 2.101999 0.920715 13 1 0 -0.627725 2.687881 1.697525 14 1 0 -1.828978 2.659297 0.354834 15 1 0 -2.759048 1.496625 -1.171102 16 1 0 -2.835240 -0.104064 -1.999004 17 16 0 1.628910 0.077115 -0.434046 18 8 0 0.795371 -0.795187 -1.238986 19 8 0 2.009565 1.439847 -0.598064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954047 1.0768843 0.9260478 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5221574291 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 0.016054 -0.000327 -0.006033 Ang= 1.97 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) = 0.812421300759E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001830297 -0.001299782 0.001566959 2 6 0.001707851 0.003744535 0.006791535 3 6 0.001032619 0.000236908 -0.002002594 4 6 0.000446159 -0.001622094 0.001601305 5 6 0.008578827 0.004310430 0.000233768 6 6 -0.003446679 0.000333242 0.003210568 7 1 -0.000019559 -0.000320125 -0.000315865 8 1 -0.000875116 0.000662185 -0.000601623 9 1 0.000904741 0.000483333 0.000531254 10 1 0.000091620 0.000095531 0.000243245 11 6 0.001112022 -0.000688216 -0.000520007 12 6 0.000207713 -0.000701674 -0.000466280 13 1 0.000197356 0.000005355 0.000034799 14 1 0.000126183 -0.000033938 0.000100286 15 1 0.000014416 -0.000033541 -0.000191525 16 1 0.000182611 0.000019398 -0.000239109 17 16 -0.003637747 -0.003349881 -0.007315664 18 8 -0.008636702 -0.003872729 -0.003768083 19 8 0.000183386 0.002031064 0.001107032 ------------------------------------------------------------------- Cartesian Forces: Max 0.008636702 RMS 0.002611955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010950439 RMS 0.001649542 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 7 8 DE= -2.14D-04 DEPred=-3.71D-04 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 9.3272D-01 4.2955D-01 Trust test= 5.76D-01 RLast= 1.43D-01 DXMaxT set to 5.55D-01 ITU= 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00736 0.00927 0.01045 0.01295 0.01398 Eigenvalues --- 0.01620 0.01969 0.02038 0.02666 0.02945 Eigenvalues --- 0.02953 0.02959 0.02995 0.03160 0.05290 Eigenvalues --- 0.08165 0.12428 0.15360 0.15526 0.15865 Eigenvalues --- 0.15993 0.16000 0.16001 0.16011 0.18468 Eigenvalues --- 0.20954 0.21796 0.22906 0.24728 0.25025 Eigenvalues --- 0.25794 0.29223 0.30167 0.30704 0.32816 Eigenvalues --- 0.33007 0.33202 0.35610 0.35738 0.35865 Eigenvalues --- 0.35911 0.36006 0.36024 0.39897 0.51200 Eigenvalues --- 0.58417 0.60364 0.62390 0.908111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.05043051D-04 EMin= 7.36270529D-03 Quartic linear search produced a step of -0.29079. Iteration 1 RMS(Cart)= 0.01972179 RMS(Int)= 0.00022403 Iteration 2 RMS(Cart)= 0.00026706 RMS(Int)= 0.00003006 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003006 Iteration 1 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59589 -0.00273 -0.00274 -0.00544 -0.00818 2.58770 R2 2.70175 -0.00128 -0.00303 0.00574 0.00270 2.70445 R3 2.06124 -0.00031 0.00018 -0.00108 -0.00090 2.06034 R4 2.78742 0.00304 0.00121 0.00350 0.00470 2.79212 R5 2.06320 -0.00043 -0.00110 0.00115 0.00005 2.06325 R6 4.53895 0.00654 0.00000 0.00000 0.00000 4.53895 R7 2.81221 -0.00090 -0.00148 0.00106 -0.00042 2.81179 R8 2.53503 0.00085 0.00017 0.00101 0.00118 2.53621 R9 2.79979 0.00170 0.00088 0.00216 0.00304 2.80283 R10 2.53204 0.00171 0.00037 0.00160 0.00197 2.53401 R11 2.58939 0.00450 0.00006 0.00773 0.00778 2.59718 R12 2.06357 0.00010 -0.00025 0.00058 0.00033 2.06390 R13 3.81108 0.01095 0.00000 0.00000 0.00000 3.81108 R14 2.05096 0.00010 -0.00003 0.00026 0.00024 2.05120 R15 2.04285 0.00004 0.00037 -0.00073 -0.00036 2.04249 R16 2.04137 0.00023 -0.00016 0.00080 0.00064 2.04201 R17 2.04156 -0.00006 -0.00014 0.00025 0.00011 2.04167 R18 2.04074 0.00006 -0.00023 0.00069 0.00045 2.04120 R19 2.74084 0.00073 0.00115 -0.00562 -0.00446 2.73637 R20 2.69168 -0.00225 0.00200 -0.00668 -0.00467 2.68700 A1 2.09725 -0.00053 -0.00201 -0.00037 -0.00239 2.09486 A2 2.11405 -0.00002 -0.00144 0.00351 0.00207 2.11611 A3 2.06659 0.00044 0.00231 -0.00394 -0.00161 2.06498 A4 2.10558 0.00127 0.00075 0.00177 0.00249 2.10807 A5 2.11433 -0.00127 -0.00263 0.00379 0.00109 2.11543 A6 2.02420 0.00006 0.00222 -0.00089 0.00127 2.02548 A7 2.01974 0.00031 -0.00094 0.00052 -0.00042 2.01933 A8 2.11039 0.00044 0.00234 -0.00265 -0.00031 2.11008 A9 2.15284 -0.00075 -0.00147 0.00224 0.00077 2.15361 A10 2.02066 -0.00130 -0.00283 0.00176 -0.00108 2.01958 A11 2.16068 0.00003 0.00081 -0.00134 -0.00056 2.16012 A12 2.10163 0.00128 0.00205 -0.00024 0.00179 2.10343 A13 2.11041 -0.00004 0.00004 -0.00185 -0.00179 2.10862 A14 2.03835 0.00035 0.00364 -0.00761 -0.00399 2.03437 A15 1.58101 -0.00177 0.00150 -0.00570 -0.00421 1.57679 A16 2.11878 -0.00035 -0.00425 0.00833 0.00403 2.12281 A17 1.65102 0.00099 0.00762 -0.01207 -0.00450 1.64652 A18 1.64369 0.00098 -0.00622 0.02387 0.01766 1.66136 A19 2.06693 0.00016 -0.00044 0.00178 0.00128 2.06821 A20 2.08226 -0.00029 0.00274 -0.00677 -0.00407 2.07819 A21 2.12115 0.00015 -0.00219 0.00727 0.00506 2.12621 A22 2.15577 0.00005 -0.00043 0.00133 0.00090 2.15667 A23 2.15273 0.00017 0.00033 -0.00006 0.00027 2.15300 A24 1.97469 -0.00022 0.00009 -0.00127 -0.00117 1.97352 A25 2.15225 0.00012 -0.00021 0.00103 0.00081 2.15306 A26 2.15793 0.00001 0.00021 -0.00035 -0.00015 2.15778 A27 1.97295 -0.00013 0.00001 -0.00065 -0.00064 1.97231 A28 2.29839 0.00129 -0.00775 0.02374 0.01599 2.31439 A29 2.07410 0.00047 -0.00415 0.01830 0.01402 2.08813 D1 0.38846 0.00083 0.01003 0.00812 0.01815 0.40661 D2 -3.06170 0.00110 0.01177 0.02593 0.03772 -3.02398 D3 -2.86536 -0.00021 -0.00015 -0.00052 -0.00075 -2.86610 D4 -0.03233 0.00006 0.00158 0.01729 0.01883 -0.01350 D5 0.03565 -0.00095 -0.00478 -0.01975 -0.02452 0.01113 D6 3.00841 -0.00083 -0.00428 -0.00414 -0.00846 2.99995 D7 -2.99674 0.00008 0.00544 -0.01181 -0.00641 -3.00314 D8 -0.02397 0.00020 0.00594 0.00380 0.00965 -0.01432 D9 -0.38845 -0.00027 -0.00512 0.00690 0.00176 -0.38669 D10 2.73168 -0.00044 -0.00772 0.01205 0.00434 2.73602 D11 3.04647 -0.00029 -0.00597 -0.01080 -0.01680 3.02967 D12 -0.11659 -0.00045 -0.00857 -0.00565 -0.01422 -0.13081 D13 -0.00308 -0.00090 -0.00453 -0.01112 -0.01564 -0.01871 D14 3.11620 -0.00048 -0.00270 -0.00194 -0.00462 3.11158 D15 -3.12263 -0.00075 -0.00194 -0.01634 -0.01827 -3.14090 D16 -0.00335 -0.00033 -0.00011 -0.00716 -0.00725 -0.01061 D17 0.02823 -0.00005 0.00123 -0.00539 -0.00417 0.02406 D18 -3.12654 0.00020 0.00232 -0.00280 -0.00049 -3.12703 D19 -3.13651 -0.00021 -0.00156 0.00014 -0.00141 -3.13792 D20 -0.00810 0.00004 -0.00046 0.00272 0.00228 -0.00582 D21 0.41761 0.00024 0.00948 -0.00163 0.00785 0.42546 D22 -2.91054 -0.00005 0.00570 -0.00743 -0.00169 -2.91223 D23 -1.25289 0.00016 -0.00033 0.01603 0.01575 -1.23714 D24 -2.70248 -0.00015 0.00772 -0.01046 -0.00275 -2.70523 D25 0.25256 -0.00044 0.00395 -0.01626 -0.01229 0.24027 D26 1.91021 -0.00023 -0.00209 0.00720 0.00515 1.91536 D27 -0.00397 -0.00008 -0.00237 0.00174 -0.00063 -0.00460 D28 3.13683 -0.00025 -0.00412 0.00136 -0.00276 3.13407 D29 3.11432 0.00032 -0.00049 0.01135 0.01086 3.12518 D30 -0.02807 0.00016 -0.00225 0.01097 0.00872 -0.01935 D31 -0.44519 0.00015 -0.00542 0.01695 0.01152 -0.43367 D32 2.86917 0.00008 -0.00643 0.00241 -0.00406 2.86511 D33 2.89161 0.00039 -0.00239 0.02479 0.02244 2.91406 D34 -0.07721 0.00031 -0.00340 0.01025 0.00686 -0.07035 D35 1.18574 -0.00133 0.00097 0.00275 0.00367 1.18941 D36 -1.78309 -0.00141 -0.00004 -0.01178 -0.01191 -1.79500 D37 1.04254 -0.00080 -0.00381 -0.02076 -0.02459 1.01795 D38 -1.07080 -0.00064 -0.00457 -0.01761 -0.02214 -1.09293 D39 3.08310 -0.00055 -0.00034 -0.02775 -0.02811 3.05499 D40 -1.94902 0.00063 0.02240 0.02639 0.04879 -1.90023 Item Value Threshold Converged? Maximum Force 0.004530 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.102720 0.001800 NO RMS Displacement 0.019645 0.001200 NO Predicted change in Energy=-1.950246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479984 0.956084 1.642283 2 6 0 -0.264037 -0.370994 1.382752 3 6 0 0.879596 -0.802886 0.552899 4 6 0 1.435904 0.227268 -0.365391 5 6 0 0.753419 1.543945 -0.344474 6 6 0 0.046606 1.953100 0.760917 7 1 0 -1.148756 1.274314 2.442402 8 1 0 -0.745753 -1.149443 1.977770 9 1 0 0.996804 2.233111 -1.156044 10 1 0 -0.242878 2.989423 0.903851 11 6 0 2.492322 0.020505 -1.164983 12 6 0 1.377935 -2.044536 0.658776 13 1 0 0.971534 -2.793178 1.323343 14 1 0 2.219693 -2.402339 0.084182 15 1 0 3.034999 -0.913198 -1.208794 16 1 0 2.886798 0.771431 -1.834429 17 16 0 -1.548098 -0.370201 -0.647111 18 8 0 -0.851915 0.740052 -1.263104 19 8 0 -1.637178 -1.751124 -0.974089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369353 0.000000 3 C 2.475721 1.477526 0.000000 4 C 2.869243 2.510721 1.487936 0.000000 5 C 2.411238 2.772277 2.515715 1.483193 0.000000 6 C 1.431133 2.425818 2.886625 2.485401 1.374367 7 H 1.090283 2.147702 3.463985 3.957332 3.384916 8 H 2.148588 1.091824 2.189091 3.485020 3.859362 9 H 3.412086 3.849229 3.485900 2.200306 1.092167 10 H 2.176228 3.394436 3.970482 3.472577 2.154143 11 C 4.194122 3.773823 2.495992 1.340939 2.453138 12 C 3.663724 2.453764 1.342105 2.492663 3.778059 13 H 4.033063 2.719768 2.136188 3.491498 4.651863 14 H 4.582023 3.461438 2.138645 2.780516 4.231650 15 H 4.896729 4.230098 2.785945 2.137544 3.462688 16 H 4.843227 4.645767 3.493805 2.135247 2.714415 17 S 2.853284 2.401907 2.742433 3.056240 3.008742 18 O 2.937053 2.929263 2.945617 2.510568 2.016735 19 O 3.938716 3.056955 3.092733 3.705182 4.119327 6 7 8 9 10 6 C 0.000000 7 H 2.171873 0.000000 8 H 3.425542 2.500578 0.000000 9 H 2.157782 4.297852 4.929398 0.000000 10 H 1.085448 2.475753 4.305391 2.520315 0.000000 11 C 3.664088 5.276620 4.661632 2.670632 4.536063 12 C 4.214732 4.536547 2.655371 4.662305 5.294133 13 H 4.868159 4.721484 2.465607 5.604603 5.923618 14 H 4.914277 5.515924 3.734876 4.951869 5.983912 15 H 4.585402 5.968270 4.950161 3.749170 5.517082 16 H 4.024780 5.901684 5.605181 2.483705 4.713018 17 S 3.150135 3.522640 2.853239 3.675972 3.923793 18 O 2.524973 3.755573 3.752963 2.378749 3.182183 19 O 4.423421 4.589580 3.141677 4.779654 5.286163 11 12 13 14 15 11 C 0.000000 12 C 2.971927 0.000000 13 H 4.052330 1.080406 0.000000 14 H 2.739509 1.080156 1.801715 0.000000 15 H 1.080841 2.741095 3.768810 2.134022 0.000000 16 H 1.080583 4.052457 5.132855 3.768144 1.803152 17 S 4.092168 3.615302 4.012736 4.342881 4.649205 18 O 3.422177 4.052133 4.743247 4.596147 4.224249 19 O 4.497541 3.441402 3.628973 4.052094 4.752519 16 17 18 19 16 H 0.000000 17 S 4.730893 0.000000 18 O 3.782244 1.448027 0.000000 19 O 5.250698 1.421900 2.627951 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 0.135284 -1.316681 1.574491 2 6 0 0.229039 0.047520 1.501728 3 6 0 -0.733006 0.829829 0.698270 4 6 0 -1.431467 0.080895 -0.381176 5 6 0 -1.051663 -1.345697 -0.524172 6 6 0 -0.529718 -2.045140 0.537541 7 1 0 0.661402 -1.879336 2.346070 8 1 0 0.823593 0.612894 2.222100 9 1 0 -1.379510 -1.849297 -1.436166 10 1 0 -0.480989 -3.129490 0.540132 11 6 0 -2.359175 0.622319 -1.183880 12 6 0 -0.958600 2.126063 0.963092 13 1 0 -0.448750 2.670231 1.744892 14 1 0 -1.660677 2.735615 0.413301 15 1 0 -2.683628 1.650906 -1.113469 16 1 0 -2.857556 0.073931 -1.970358 17 16 0 1.623476 0.029518 -0.453873 18 8 0 0.750098 -0.805660 -1.251663 19 8 0 2.030694 1.386612 -0.573324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2908937 1.0870610 0.9293623 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.7647628812 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.011829 -0.004955 0.022084 Ang= -2.93 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) = 0.796565931927E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098772 0.003009768 -0.000629121 2 6 0.002846893 -0.001691513 0.005106105 3 6 0.000792146 -0.000192954 -0.000734659 4 6 0.000464807 -0.001311494 0.000504275 5 6 0.007057034 0.004906120 0.004532217 6 6 0.000168489 -0.001140150 0.000955750 7 1 -0.000014990 -0.000176021 0.000069310 8 1 0.000155333 0.000496999 0.000269772 9 1 -0.000135337 0.000294672 0.000821325 10 1 0.000246723 -0.000183802 -0.000507166 11 6 0.000007946 -0.000076328 0.000150253 12 6 0.000288448 0.000264946 -0.000231162 13 1 0.000058120 0.000087306 -0.000074574 14 1 -0.000031115 0.000034799 0.000085514 15 1 0.000046890 -0.000010568 0.000056938 16 1 0.000031491 -0.000070741 -0.000024604 17 16 -0.003636038 -0.001471050 -0.005080126 18 8 -0.008127820 -0.003200209 -0.005267034 19 8 -0.000317790 0.000430219 -0.000003015 ------------------------------------------------------------------- Cartesian Forces: Max 0.008127820 RMS 0.002270559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010551062 RMS 0.001395428 Search for a local minimum. Step number 9 out of a maximum of 99 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 6 5 7 8 9 DE= -1.59D-04 DEPred=-1.95D-04 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 9.3272D-01 3.1529D-01 Trust test= 8.13D-01 RLast= 1.05D-01 DXMaxT set to 5.55D-01 ITU= 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00737 0.00906 0.01036 0.01337 0.01418 Eigenvalues --- 0.01615 0.01946 0.02191 0.02616 0.02926 Eigenvalues --- 0.02946 0.02958 0.02998 0.03049 0.05929 Eigenvalues --- 0.07789 0.12406 0.15369 0.15607 0.15848 Eigenvalues --- 0.15993 0.16000 0.16001 0.16003 0.18500 Eigenvalues --- 0.20851 0.22019 0.22880 0.24715 0.25226 Eigenvalues --- 0.26034 0.29278 0.30146 0.31732 0.32778 Eigenvalues --- 0.33180 0.34362 0.35625 0.35750 0.35865 Eigenvalues --- 0.35921 0.35997 0.36032 0.41929 0.48368 Eigenvalues --- 0.58417 0.60060 0.62478 0.898501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.56096879D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84412 0.15588 Iteration 1 RMS(Cart)= 0.00615799 RMS(Int)= 0.00002095 Iteration 2 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000858 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58770 0.00167 0.00128 0.00261 0.00389 2.59159 R2 2.70445 -0.00167 -0.00042 -0.00263 -0.00304 2.70141 R3 2.06034 0.00001 0.00014 -0.00049 -0.00035 2.05999 R4 2.79212 0.00089 -0.00073 0.00328 0.00255 2.79467 R5 2.06325 -0.00028 -0.00001 -0.00069 -0.00070 2.06255 R6 4.53895 0.00675 0.00000 0.00000 0.00000 4.53895 R7 2.81179 -0.00096 0.00007 -0.00242 -0.00235 2.80944 R8 2.53621 -0.00026 -0.00018 -0.00014 -0.00032 2.53589 R9 2.80283 0.00116 -0.00047 0.00377 0.00330 2.80613 R10 2.53401 -0.00002 -0.00031 0.00039 0.00009 2.53409 R11 2.59718 -0.00092 -0.00121 -0.00018 -0.00140 2.59578 R12 2.06390 -0.00045 -0.00005 -0.00106 -0.00111 2.06279 R13 3.81108 0.01055 0.00000 0.00000 0.00000 3.81108 R14 2.05120 -0.00031 -0.00004 -0.00083 -0.00086 2.05034 R15 2.04249 0.00003 0.00006 -0.00003 0.00003 2.04252 R16 2.04201 -0.00002 -0.00010 0.00018 0.00008 2.04208 R17 2.04167 -0.00013 -0.00002 -0.00026 -0.00028 2.04139 R18 2.04120 -0.00008 -0.00007 -0.00003 -0.00010 2.04110 R19 2.73637 0.00123 0.00070 0.00432 0.00502 2.74139 R20 2.68700 -0.00040 0.00073 -0.00154 -0.00082 2.68619 A1 2.09486 -0.00016 0.00037 -0.00070 -0.00031 2.09456 A2 2.11611 -0.00011 -0.00032 -0.00080 -0.00112 2.11499 A3 2.06498 0.00027 0.00025 0.00152 0.00177 2.06675 A4 2.10807 -0.00013 -0.00039 -0.00081 -0.00121 2.10686 A5 2.11543 -0.00036 -0.00017 -0.00333 -0.00352 2.11191 A6 2.02548 0.00041 -0.00020 0.00132 0.00109 2.02657 A7 2.01933 -0.00028 0.00007 -0.00087 -0.00079 2.01853 A8 2.11008 0.00071 0.00005 0.00194 0.00198 2.11206 A9 2.15361 -0.00043 -0.00012 -0.00115 -0.00128 2.15233 A10 2.01958 -0.00008 0.00017 -0.00021 -0.00004 2.01954 A11 2.16012 -0.00032 0.00009 -0.00127 -0.00118 2.15894 A12 2.10343 0.00040 -0.00028 0.00145 0.00117 2.10460 A13 2.10862 0.00025 0.00028 -0.00123 -0.00097 2.10765 A14 2.03437 0.00036 0.00062 0.00149 0.00209 2.03646 A15 1.57679 0.00034 0.00066 0.00305 0.00371 1.58051 A16 2.12281 -0.00066 -0.00063 -0.00237 -0.00300 2.11981 A17 1.64652 -0.00029 0.00070 -0.00030 0.00041 1.64693 A18 1.66136 0.00028 -0.00275 0.00802 0.00526 1.66662 A19 2.06821 0.00029 -0.00020 0.00043 0.00024 2.06845 A20 2.07819 0.00035 0.00063 0.00171 0.00234 2.08054 A21 2.12621 -0.00066 -0.00079 -0.00216 -0.00294 2.12327 A22 2.15667 -0.00007 -0.00014 -0.00011 -0.00025 2.15642 A23 2.15300 0.00011 -0.00004 0.00067 0.00063 2.15363 A24 1.97352 -0.00004 0.00018 -0.00056 -0.00038 1.97314 A25 2.15306 0.00000 -0.00013 0.00030 0.00017 2.15323 A26 2.15778 0.00001 0.00002 -0.00001 0.00002 2.15780 A27 1.97231 -0.00001 0.00010 -0.00027 -0.00017 1.97214 A28 2.31439 0.00033 -0.00249 0.00363 0.00113 2.31552 A29 2.08813 -0.00016 -0.00219 0.00280 0.00064 2.08876 D1 0.40661 0.00008 -0.00283 0.00499 0.00216 0.40877 D2 -3.02398 -0.00014 -0.00588 -0.00642 -0.01228 -3.03626 D3 -2.86610 0.00015 0.00012 0.00531 0.00542 -2.86068 D4 -0.01350 -0.00008 -0.00293 -0.00610 -0.00902 -0.02252 D5 0.01113 0.00016 0.00382 -0.00088 0.00294 0.01408 D6 2.99995 -0.00005 0.00132 -0.00121 0.00010 3.00006 D7 -3.00314 0.00013 0.00100 -0.00102 -0.00002 -3.00316 D8 -0.01432 -0.00009 -0.00150 -0.00136 -0.00286 -0.01718 D9 -0.38669 -0.00009 -0.00027 -0.00323 -0.00350 -0.39019 D10 2.73602 -0.00016 -0.00068 -0.00771 -0.00839 2.72763 D11 3.02967 0.00024 0.00262 0.00834 0.01098 3.04064 D12 -0.13081 0.00018 0.00222 0.00386 0.00609 -0.12472 D13 -0.01871 0.00016 0.00244 -0.00178 0.00066 -0.01805 D14 3.11158 0.00008 0.00072 -0.00427 -0.00355 3.10803 D15 -3.14090 0.00021 0.00285 0.00279 0.00563 -3.13526 D16 -0.01061 0.00014 0.00113 0.00029 0.00142 -0.00918 D17 0.02406 0.00003 0.00065 0.00108 0.00173 0.02579 D18 -3.12703 0.00008 0.00008 0.00390 0.00398 -3.12305 D19 -3.13792 -0.00004 0.00022 -0.00375 -0.00353 -3.14145 D20 -0.00582 0.00001 -0.00035 -0.00093 -0.00128 -0.00710 D21 0.42546 0.00017 -0.00122 0.00566 0.00444 0.42989 D22 -2.91223 -0.00022 0.00026 -0.00634 -0.00610 -2.91833 D23 -1.23714 0.00029 -0.00246 0.00426 0.00180 -1.23534 D24 -2.70523 0.00025 0.00043 0.00809 0.00852 -2.69671 D25 0.24027 -0.00014 0.00192 -0.00392 -0.00202 0.23825 D26 1.91536 0.00037 -0.00080 0.00669 0.00588 1.92125 D27 -0.00460 -0.00002 0.00010 0.00128 0.00138 -0.00321 D28 3.13407 0.00002 0.00043 0.00167 0.00210 3.13617 D29 3.12518 -0.00010 -0.00169 -0.00134 -0.00303 3.12214 D30 -0.01935 -0.00006 -0.00136 -0.00095 -0.00232 -0.02166 D31 -0.43367 -0.00030 -0.00180 -0.00442 -0.00622 -0.43988 D32 2.86511 -0.00017 0.00063 -0.00444 -0.00380 2.86131 D33 2.91406 -0.00001 -0.00350 0.00776 0.00424 2.91830 D34 -0.07035 0.00012 -0.00107 0.00774 0.00666 -0.06369 D35 1.18941 -0.00005 -0.00057 -0.00116 -0.00173 1.18768 D36 -1.79500 0.00008 0.00186 -0.00118 0.00068 -1.79432 D37 1.01795 -0.00014 0.00383 -0.00728 -0.00346 1.01449 D38 -1.09293 -0.00041 0.00345 -0.00631 -0.00285 -1.09579 D39 3.05499 0.00027 0.00438 -0.00504 -0.00065 3.05434 D40 -1.90023 -0.00067 -0.00761 0.00110 -0.00651 -1.90673 Item Value Threshold Converged? Maximum Force 0.001667 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.032849 0.001800 NO RMS Displacement 0.006157 0.001200 NO Predicted change in Energy=-3.545166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480472 0.956333 1.640243 2 6 0 -0.266935 -0.372891 1.378835 3 6 0 0.878834 -0.805075 0.549679 4 6 0 1.434312 0.224742 -0.367477 5 6 0 0.750097 1.542488 -0.346527 6 6 0 0.047633 1.951806 0.760656 7 1 0 -1.146293 1.273817 2.442866 8 1 0 -0.742783 -1.148024 1.982164 9 1 0 0.996159 2.235399 -1.153297 10 1 0 -0.237907 2.988893 0.902513 11 6 0 2.494175 0.018825 -1.162794 12 6 0 1.382990 -2.043900 0.658903 13 1 0 0.979964 -2.792854 1.324934 14 1 0 2.228007 -2.398443 0.087179 15 1 0 3.038338 -0.914175 -1.203350 16 1 0 2.890928 0.769488 -1.831256 17 16 0 -1.556266 -0.370298 -0.647683 18 8 0 -0.859205 0.743515 -1.262502 19 8 0 -1.654560 -1.748313 -0.982326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371411 0.000000 3 C 2.477822 1.478875 0.000000 4 C 2.869244 2.510182 1.486692 0.000000 5 C 2.409385 2.771265 2.516110 1.484939 0.000000 6 C 1.429522 2.425967 2.887178 2.485621 1.373628 7 H 1.090100 2.148739 3.465125 3.957033 3.383666 8 H 2.148031 1.091453 2.190724 3.484974 3.858802 9 H 3.408858 3.848412 3.486886 2.202778 1.091581 10 H 2.175864 3.395485 3.970617 3.471271 2.151358 11 C 4.193383 3.773201 2.494133 1.340985 2.455534 12 C 3.665640 2.456181 1.341936 2.490548 3.778045 13 H 4.035926 2.722845 2.136004 3.489495 4.652076 14 H 4.582836 3.463520 2.138456 2.778086 4.231224 15 H 4.895595 4.229125 2.783608 2.137455 3.464878 16 H 4.842783 4.645623 3.492366 2.135679 2.717554 17 S 2.855151 2.401907 2.748166 3.062049 3.011438 18 O 2.935074 2.928106 2.950070 2.516032 2.016736 19 O 3.946069 3.064697 3.107222 3.716466 4.125044 6 7 8 9 10 6 C 0.000000 7 H 2.171395 0.000000 8 H 3.424294 2.498076 0.000000 9 H 2.154841 4.295011 4.929765 0.000000 10 H 1.084991 2.477769 4.305187 2.513369 0.000000 11 C 3.663556 5.275300 4.661566 2.675321 4.533328 12 C 4.214166 4.537294 2.659421 4.663272 5.292982 13 H 4.868208 4.723193 2.470885 5.605820 5.923703 14 H 4.912460 5.515492 3.738999 4.952648 5.980710 15 H 4.584265 5.966015 4.949653 3.754040 5.513835 16 H 4.024948 5.900984 5.605612 2.489713 4.710505 17 S 3.154058 3.524583 2.860544 3.682414 3.927511 18 O 2.524974 3.754116 3.757570 2.383279 3.180413 19 O 4.430161 4.596036 3.159096 4.788058 5.291564 11 12 13 14 15 11 C 0.000000 12 C 2.967853 0.000000 13 H 4.048107 1.080259 0.000000 14 H 2.734312 1.080104 1.801447 0.000000 15 H 1.080855 2.735772 3.762786 2.127240 0.000000 16 H 1.080625 4.048447 5.128704 3.762399 1.802974 17 S 4.101564 3.625926 4.023985 4.355929 4.659930 18 O 3.432241 4.060655 4.752186 4.606997 4.235832 19 O 4.513020 3.465215 3.654482 4.079319 4.771575 16 17 18 19 16 H 0.000000 17 S 4.741043 0.000000 18 O 3.793106 1.450681 0.000000 19 O 5.265118 1.421468 2.630645 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 0.133586 -1.313672 1.575703 2 6 0 0.221387 0.052857 1.500477 3 6 0 -0.744052 0.828425 0.692088 4 6 0 -1.431312 0.073625 -0.388747 5 6 0 -1.039687 -1.351920 -0.528365 6 6 0 -0.522649 -2.046136 0.538213 7 1 0 0.656796 -1.870900 2.352919 8 1 0 0.801512 0.619980 2.230611 9 1 0 -1.363375 -1.862376 -1.437326 10 1 0 -0.470511 -3.129871 0.540874 11 6 0 -2.362567 0.607257 -1.192638 12 6 0 -0.986236 2.121463 0.957022 13 1 0 -0.487271 2.670743 1.742060 14 1 0 -1.693790 2.722830 0.405344 15 1 0 -2.696165 1.632906 -1.121896 16 1 0 -2.855588 0.055287 -1.980045 17 16 0 1.630024 0.038921 -0.444954 18 8 0 0.764574 -0.806415 -1.245503 19 8 0 2.037574 1.394823 -0.571470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2918531 1.0826543 0.9257626 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5739769009 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000865 0.002569 -0.002956 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.793193256175E-02 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301431 0.000641557 -0.000456720 2 6 0.003526553 -0.000298802 0.005249744 3 6 -0.000399822 0.000063123 0.000150538 4 6 0.000174761 0.000071201 -0.000091849 5 6 0.008376149 0.003520284 0.003743589 6 6 -0.000471777 -0.000591242 0.001056571 7 1 -0.000099511 -0.000169868 0.000059142 8 1 -0.000096735 0.000255021 -0.000183159 9 1 -0.000118350 0.000069991 0.000268239 10 1 0.000054581 0.000132031 -0.000224400 11 6 -0.000122456 0.000255989 0.000051829 12 6 0.000076477 0.000078244 0.000031879 13 1 -0.000020944 0.000027381 -0.000073764 14 1 -0.000052541 -0.000005695 0.000013423 15 1 0.000035170 -0.000038010 0.000026615 16 1 -0.000041215 -0.000066217 -0.000008565 17 16 -0.002433395 0.000593910 -0.005388650 18 8 -0.008598149 -0.004752642 -0.004215517 19 8 -0.000090226 0.000213745 -0.000008942 ------------------------------------------------------------------- Cartesian Forces: Max 0.008598149 RMS 0.002253113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009896011 RMS 0.001244071 Search for a local minimum. Step number 10 out of a maximum of 99 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 6 5 7 8 9 10 DE= -3.37D-05 DEPred=-3.55D-05 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 9.3272D-01 1.0201D-01 Trust test= 9.51D-01 RLast= 3.40D-02 DXMaxT set to 5.55D-01 ITU= 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00738 0.00983 0.01046 0.01322 0.01430 Eigenvalues --- 0.01615 0.02022 0.02189 0.02607 0.02909 Eigenvalues --- 0.02951 0.02963 0.02983 0.03043 0.05758 Eigenvalues --- 0.08167 0.11384 0.14688 0.15558 0.15852 Eigenvalues --- 0.15992 0.16000 0.16002 0.16005 0.18348 Eigenvalues --- 0.20666 0.22099 0.22863 0.24610 0.25200 Eigenvalues --- 0.26307 0.29280 0.30176 0.32417 0.32901 Eigenvalues --- 0.33124 0.35572 0.35741 0.35867 0.35906 Eigenvalues --- 0.35940 0.36006 0.39664 0.43836 0.47022 Eigenvalues --- 0.58481 0.60025 0.64476 0.893861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.80165693D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95018 0.04457 0.00525 Iteration 1 RMS(Cart)= 0.00229284 RMS(Int)= 0.00000669 Iteration 2 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59159 -0.00006 -0.00015 0.00101 0.00086 2.59245 R2 2.70141 -0.00070 0.00014 -0.00165 -0.00152 2.69989 R3 2.05999 0.00005 0.00002 0.00005 0.00007 2.06006 R4 2.79467 -0.00019 -0.00015 -0.00009 -0.00024 2.79442 R5 2.06255 -0.00024 0.00003 -0.00100 -0.00096 2.06159 R6 4.53895 0.00605 0.00000 0.00000 0.00000 4.53895 R7 2.80944 0.00010 0.00012 -0.00008 0.00003 2.80947 R8 2.53589 -0.00009 0.00001 -0.00021 -0.00020 2.53569 R9 2.80613 -0.00032 -0.00018 -0.00022 -0.00040 2.80573 R10 2.53409 -0.00017 -0.00001 -0.00020 -0.00022 2.53388 R11 2.59578 0.00047 0.00003 0.00111 0.00114 2.59692 R12 2.06279 -0.00018 0.00005 -0.00094 -0.00089 2.06190 R13 3.81108 0.00990 0.00000 0.00000 0.00000 3.81108 R14 2.05034 0.00008 0.00004 -0.00002 0.00002 2.05036 R15 2.04252 0.00005 0.00000 0.00014 0.00014 2.04266 R16 2.04208 -0.00006 -0.00001 -0.00009 -0.00010 2.04199 R17 2.04139 -0.00006 0.00001 -0.00023 -0.00022 2.04117 R18 2.04110 -0.00005 0.00000 -0.00015 -0.00015 2.04095 R19 2.74139 -0.00109 -0.00023 -0.00211 -0.00234 2.73905 R20 2.68619 -0.00020 0.00007 -0.00057 -0.00051 2.68568 A1 2.09456 -0.00005 0.00003 -0.00024 -0.00021 2.09435 A2 2.11499 -0.00017 0.00004 -0.00153 -0.00148 2.11351 A3 2.06675 0.00022 -0.00008 0.00166 0.00157 2.06832 A4 2.10686 0.00006 0.00005 0.00048 0.00052 2.10738 A5 2.11191 -0.00017 0.00017 -0.00063 -0.00047 2.11144 A6 2.02657 0.00013 -0.00006 0.00237 0.00229 2.02886 A7 2.01853 0.00009 0.00004 0.00035 0.00039 2.01892 A8 2.11206 -0.00001 -0.00010 0.00037 0.00028 2.11234 A9 2.15233 -0.00007 0.00006 -0.00075 -0.00069 2.15164 A10 2.01954 -0.00020 0.00001 -0.00026 -0.00025 2.01929 A11 2.15894 0.00023 0.00006 0.00038 0.00044 2.15938 A12 2.10460 -0.00004 -0.00007 -0.00013 -0.00020 2.10440 A13 2.10765 0.00000 0.00006 -0.00057 -0.00051 2.10714 A14 2.03646 0.00020 -0.00008 0.00199 0.00191 2.03836 A15 1.58051 -0.00006 -0.00016 0.00125 0.00109 1.58159 A16 2.11981 -0.00019 0.00013 -0.00213 -0.00200 2.11781 A17 1.64693 -0.00006 0.00000 -0.00003 -0.00003 1.64690 A18 1.66662 0.00013 -0.00035 0.00228 0.00192 1.66854 A19 2.06845 0.00010 -0.00002 0.00053 0.00051 2.06897 A20 2.08054 0.00019 -0.00010 0.00178 0.00168 2.08222 A21 2.12327 -0.00030 0.00012 -0.00281 -0.00269 2.12058 A22 2.15642 -0.00003 0.00001 -0.00026 -0.00025 2.15617 A23 2.15363 0.00003 -0.00003 0.00039 0.00035 2.15398 A24 1.97314 0.00000 0.00002 -0.00013 -0.00010 1.97304 A25 2.15323 -0.00002 -0.00001 -0.00008 -0.00009 2.15313 A26 2.15780 0.00003 0.00000 0.00016 0.00016 2.15796 A27 1.97214 0.00000 0.00001 -0.00009 -0.00007 1.97207 A28 2.31552 0.00004 -0.00014 0.00050 0.00036 2.31588 A29 2.08876 -0.00052 -0.00011 -0.00108 -0.00118 2.08758 D1 0.40877 0.00000 -0.00020 -0.00290 -0.00310 0.40567 D2 -3.03626 0.00012 0.00041 0.00619 0.00660 -3.02966 D3 -2.86068 -0.00008 -0.00027 -0.00382 -0.00409 -2.86477 D4 -0.02252 0.00005 0.00035 0.00527 0.00561 -0.01691 D5 0.01408 -0.00001 -0.00002 0.00202 0.00200 0.01607 D6 3.00006 -0.00012 0.00004 -0.00176 -0.00173 2.99833 D7 -3.00316 0.00009 0.00003 0.00314 0.00318 -2.99998 D8 -0.01718 -0.00002 0.00009 -0.00064 -0.00055 -0.01773 D9 -0.39019 0.00000 0.00017 0.00346 0.00363 -0.38657 D10 2.72763 0.00001 0.00040 0.00228 0.00268 2.73031 D11 3.04064 -0.00007 -0.00046 -0.00473 -0.00519 3.03545 D12 -0.12472 -0.00006 -0.00023 -0.00590 -0.00613 -0.13085 D13 -0.01805 -0.00005 0.00005 -0.00320 -0.00316 -0.02121 D14 3.10803 -0.00002 0.00020 -0.00358 -0.00338 3.10465 D15 -3.13526 -0.00006 -0.00018 -0.00202 -0.00220 -3.13747 D16 -0.00918 -0.00003 -0.00003 -0.00239 -0.00243 -0.01161 D17 0.02579 0.00004 -0.00006 0.00183 0.00176 0.02755 D18 -3.12305 -0.00003 -0.00020 0.00041 0.00021 -3.12284 D19 -3.14145 0.00006 0.00018 0.00058 0.00076 -3.14069 D20 -0.00710 -0.00001 0.00005 -0.00084 -0.00079 -0.00789 D21 0.42989 0.00000 -0.00026 0.00238 0.00212 0.43202 D22 -2.91833 -0.00002 0.00031 -0.00161 -0.00130 -2.91963 D23 -1.23534 0.00011 -0.00017 0.00171 0.00154 -1.23380 D24 -2.69671 -0.00003 -0.00041 0.00274 0.00233 -2.69437 D25 0.23825 -0.00005 0.00016 -0.00125 -0.00109 0.23716 D26 1.92125 0.00008 -0.00032 0.00207 0.00175 1.92300 D27 -0.00321 -0.00004 -0.00007 -0.00082 -0.00088 -0.00410 D28 3.13617 -0.00006 -0.00009 -0.00114 -0.00123 3.13494 D29 3.12214 -0.00001 0.00009 -0.00121 -0.00112 3.12103 D30 -0.02166 -0.00003 0.00007 -0.00154 -0.00147 -0.02313 D31 -0.43988 -0.00004 0.00025 -0.00181 -0.00156 -0.44145 D32 2.86131 0.00003 0.00021 0.00162 0.00183 2.86314 D33 2.91830 -0.00007 -0.00033 0.00187 0.00154 2.91984 D34 -0.06369 0.00000 -0.00037 0.00531 0.00494 -0.05875 D35 1.18768 -0.00015 0.00007 -0.00043 -0.00036 1.18731 D36 -1.79432 -0.00008 0.00003 0.00300 0.00303 -1.79129 D37 1.01449 -0.00013 0.00030 -0.00007 0.00023 1.01472 D38 -1.09579 -0.00011 0.00026 0.00038 0.00064 -1.09514 D39 3.05434 0.00007 0.00018 0.00221 0.00239 3.05673 D40 -1.90673 -0.00024 0.00007 -0.00785 -0.00778 -1.91451 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.011127 0.001800 NO RMS Displacement 0.002295 0.001200 NO Predicted change in Energy=-7.177752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479614 0.957003 1.640684 2 6 0 -0.264633 -0.372763 1.380831 3 6 0 0.879477 -0.805270 0.549786 4 6 0 1.435079 0.224462 -0.367419 5 6 0 0.749776 1.541420 -0.347557 6 6 0 0.047939 1.951183 0.760608 7 1 0 -1.147244 1.273254 2.442341 8 1 0 -0.744964 -1.146947 1.980898 9 1 0 0.995429 2.235821 -1.152529 10 1 0 -0.238752 2.988500 0.898504 11 6 0 2.495838 0.019523 -1.161601 12 6 0 1.383491 -2.044150 0.657711 13 1 0 0.980444 -2.793583 1.323000 14 1 0 2.227473 -2.398766 0.084654 15 1 0 3.041482 -0.912764 -1.200558 16 1 0 2.891917 0.769773 -1.830843 17 16 0 -1.555404 -0.370251 -0.644770 18 8 0 -0.860271 0.741942 -1.261781 19 8 0 -1.660448 -1.747055 -0.981203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371867 0.000000 3 C 2.478466 1.478745 0.000000 4 C 2.869695 2.510394 1.486710 0.000000 5 C 2.409574 2.771362 2.515750 1.484727 0.000000 6 C 1.428720 2.425511 2.886856 2.485593 1.374231 7 H 1.090136 2.148296 3.465490 3.957665 3.384394 8 H 2.147734 1.090944 2.191720 3.485391 3.857884 9 H 3.407810 3.848426 3.487055 2.203464 1.091109 10 H 2.176195 3.395791 3.970482 3.470472 2.150324 11 C 4.193445 3.773334 2.494343 1.340870 2.455111 12 C 3.666649 2.456166 1.341828 2.490011 3.777363 13 H 4.037275 2.722854 2.135754 3.488955 4.651475 14 H 4.583747 3.463431 2.138380 2.777334 4.230303 15 H 4.895591 4.229134 2.783797 2.137273 3.464470 16 H 4.842910 4.645864 3.492573 2.135732 2.717416 17 S 2.853459 2.401907 2.746790 3.061633 3.009432 18 O 2.935210 2.929292 2.949977 2.517201 2.016736 19 O 3.947226 3.068580 3.111609 3.721008 4.126107 6 7 8 9 10 6 C 0.000000 7 H 2.171698 0.000000 8 H 3.422896 2.496424 0.000000 9 H 2.153799 4.294260 4.928535 0.000000 10 H 1.085003 2.480092 4.304619 2.509276 0.000000 11 C 3.663114 5.275631 4.662483 2.676431 4.531758 12 C 4.213902 4.538137 2.661976 4.663230 5.293129 13 H 4.868127 4.724314 2.474121 5.605656 5.924451 14 H 4.912163 5.516442 3.741414 4.952570 5.980572 15 H 4.583631 5.966139 4.951130 3.755294 5.512337 16 H 4.024868 5.901560 5.606255 2.491200 4.708840 17 S 3.151960 3.521073 2.855557 3.681872 3.923835 18 O 2.525305 3.753021 3.754487 2.384792 3.178072 19 O 4.430515 4.594159 3.157893 4.790234 5.289613 11 12 13 14 15 11 C 0.000000 12 C 2.967483 0.000000 13 H 4.047620 1.080142 0.000000 14 H 2.733732 1.080025 1.801240 0.000000 15 H 1.080928 2.735349 3.762141 2.126637 0.000000 16 H 1.080573 4.048013 5.128154 3.761682 1.802931 17 S 4.102633 3.624293 4.021838 4.353974 4.662037 18 O 3.434442 4.059708 4.750712 4.605551 4.238570 19 O 4.519741 3.469852 3.657716 4.083713 4.780409 16 17 18 19 16 H 0.000000 17 S 4.741845 0.000000 18 O 3.795197 1.449444 0.000000 19 O 5.270706 1.421200 2.629471 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 0.134591 -1.313658 1.575518 2 6 0 0.220031 0.053539 1.501423 3 6 0 -0.744674 0.828466 0.691781 4 6 0 -1.432319 0.073049 -0.388402 5 6 0 -1.038555 -1.351605 -0.528843 6 6 0 -0.521069 -2.045628 0.538420 7 1 0 0.660818 -1.869410 2.351805 8 1 0 0.804729 0.619776 2.227827 9 1 0 -1.362609 -1.864277 -1.435858 10 1 0 -0.466851 -3.129275 0.537429 11 6 0 -2.365664 0.604958 -1.190819 12 6 0 -0.987267 2.121608 0.955283 13 1 0 -0.487922 2.671977 1.739154 14 1 0 -1.694490 2.722391 0.402698 15 1 0 -2.701594 1.629826 -1.118691 16 1 0 -2.858091 0.052817 -1.978407 17 16 0 1.628627 0.039663 -0.444039 18 8 0 0.765531 -0.805008 -1.245590 19 8 0 2.041661 1.393407 -0.572848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927699 1.0820193 0.9253837 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5687768174 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000131 -0.000093 -0.000191 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.792561327614E-02 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259626 -0.000181701 -0.000180400 2 6 0.003097353 0.000246672 0.004797880 3 6 -0.000249834 0.000190421 0.000379063 4 6 0.000017237 0.000187126 -0.000098290 5 6 0.008223850 0.003744021 0.004520097 6 6 -0.000207100 -0.000320235 0.000185546 7 1 -0.000010483 -0.000055626 0.000070382 8 1 0.000133538 0.000043555 0.000101454 9 1 -0.000072608 0.000033488 -0.000031818 10 1 0.000049434 0.000143042 0.000000875 11 6 -0.000011969 0.000107900 -0.000032195 12 6 -0.000000698 -0.000098928 -0.000022442 13 1 -0.000011486 -0.000012997 0.000014889 14 1 -0.000003837 -0.000014093 -0.000002395 15 1 0.000032480 -0.000021795 0.000009703 16 1 -0.000025807 -0.000027250 0.000011424 17 16 -0.003075743 0.000011970 -0.005271190 18 8 -0.008084681 -0.003972829 -0.004514500 19 8 -0.000059272 -0.000002742 0.000061918 ------------------------------------------------------------------- Cartesian Forces: Max 0.008223850 RMS 0.002193410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009914166 RMS 0.001243119 Search for a local minimum. Step number 11 out of a maximum of 99 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 6 5 7 8 9 10 11 DE= -6.32D-06 DEPred=-7.18D-06 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 9.3272D-01 6.1577D-02 Trust test= 8.80D-01 RLast= 2.05D-02 DXMaxT set to 5.55D-01 ITU= 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00719 0.01038 0.01080 0.01424 0.01503 Eigenvalues --- 0.01793 0.02020 0.02305 0.02662 0.02792 Eigenvalues --- 0.02948 0.02957 0.02991 0.03045 0.05295 Eigenvalues --- 0.08190 0.10162 0.14359 0.15566 0.15863 Eigenvalues --- 0.15993 0.16000 0.16005 0.16009 0.18146 Eigenvalues --- 0.20240 0.22149 0.22833 0.24579 0.25370 Eigenvalues --- 0.26101 0.29282 0.31010 0.32484 0.33041 Eigenvalues --- 0.34118 0.35673 0.35731 0.35860 0.35906 Eigenvalues --- 0.36001 0.36313 0.39480 0.44521 0.46206 Eigenvalues --- 0.58637 0.60126 0.62772 0.892891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-5.69862898D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90276 0.14342 -0.03754 -0.00863 Iteration 1 RMS(Cart)= 0.00161720 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59245 -0.00041 0.00003 -0.00051 -0.00048 2.59197 R2 2.69989 -0.00023 0.00003 -0.00087 -0.00084 2.69905 R3 2.06006 0.00004 -0.00003 0.00015 0.00012 2.06018 R4 2.79442 -0.00027 0.00018 -0.00060 -0.00042 2.79400 R5 2.06159 -0.00003 0.00006 -0.00040 -0.00034 2.06124 R6 4.53895 0.00619 0.00000 0.00000 0.00000 4.53895 R7 2.80947 0.00014 -0.00012 0.00051 0.00039 2.80987 R8 2.53569 0.00011 0.00002 0.00008 0.00010 2.53579 R9 2.80573 -0.00025 0.00022 -0.00055 -0.00034 2.80539 R10 2.53388 -0.00001 0.00004 -0.00010 -0.00006 2.53382 R11 2.59692 0.00008 -0.00011 0.00123 0.00112 2.59804 R12 2.06190 0.00003 0.00004 -0.00021 -0.00017 2.06173 R13 3.81108 0.00991 0.00000 0.00000 0.00000 3.81108 R14 2.05036 0.00012 -0.00004 0.00034 0.00030 2.05066 R15 2.04266 0.00003 -0.00002 0.00014 0.00012 2.04278 R16 2.04199 -0.00004 0.00002 -0.00013 -0.00011 2.04187 R17 2.04117 0.00002 0.00001 -0.00003 -0.00002 2.04115 R18 2.04095 0.00000 0.00001 -0.00005 -0.00004 2.04091 R19 2.73905 -0.00009 0.00042 -0.00095 -0.00053 2.73852 R20 2.68568 -0.00001 -0.00003 -0.00021 -0.00023 2.68545 A1 2.09435 0.00002 -0.00001 -0.00016 -0.00018 2.09417 A2 2.11351 -0.00009 0.00011 -0.00087 -0.00076 2.11275 A3 2.06832 0.00007 -0.00009 0.00104 0.00095 2.06927 A4 2.10738 0.00004 -0.00009 -0.00019 -0.00028 2.10710 A5 2.11144 -0.00004 -0.00011 -0.00113 -0.00125 2.11019 A6 2.02886 -0.00004 -0.00016 -0.00003 -0.00020 2.02867 A7 2.01892 0.00005 -0.00008 0.00040 0.00033 2.01925 A8 2.11234 -0.00008 0.00006 -0.00018 -0.00012 2.11222 A9 2.15164 0.00003 0.00001 -0.00020 -0.00019 2.15146 A10 2.01929 -0.00014 0.00001 -0.00044 -0.00042 2.01887 A11 2.15938 0.00016 -0.00010 0.00059 0.00049 2.15987 A12 2.10440 -0.00001 0.00009 -0.00016 -0.00007 2.10432 A13 2.10714 -0.00001 -0.00001 -0.00045 -0.00046 2.10669 A14 2.03836 0.00006 -0.00012 0.00121 0.00108 2.03945 A15 1.58159 -0.00012 0.00003 0.00020 0.00023 1.58183 A16 2.11781 -0.00004 0.00009 -0.00089 -0.00080 2.11700 A17 1.64690 0.00000 -0.00002 0.00035 0.00034 1.64724 A18 1.66854 0.00008 0.00021 0.00009 0.00030 1.66885 A19 2.06897 0.00002 -0.00003 0.00037 0.00035 2.06931 A20 2.08222 0.00004 -0.00009 0.00100 0.00091 2.08312 A21 2.12058 -0.00005 0.00017 -0.00116 -0.00099 2.11959 A22 2.15617 0.00001 0.00002 -0.00004 -0.00002 2.15615 A23 2.15398 -0.00001 0.00000 0.00008 0.00007 2.15405 A24 1.97304 0.00000 -0.00002 -0.00004 -0.00006 1.97298 A25 2.15313 -0.00001 0.00002 -0.00011 -0.00008 2.15305 A26 2.15796 0.00002 -0.00002 0.00016 0.00014 2.15810 A27 1.97207 -0.00001 -0.00001 -0.00006 -0.00006 1.97200 A28 2.31588 0.00023 0.00016 0.00111 0.00126 2.31714 A29 2.08758 -0.00042 0.00027 -0.00065 -0.00039 2.08719 D1 0.40567 0.00010 0.00056 0.00148 0.00204 0.40770 D2 -3.02966 -0.00005 -0.00088 -0.00398 -0.00486 -3.03452 D3 -2.86477 0.00007 0.00064 0.00159 0.00223 -2.86254 D4 -0.01691 -0.00008 -0.00080 -0.00387 -0.00467 -0.02158 D5 0.01607 -0.00007 -0.00027 -0.00129 -0.00156 0.01451 D6 2.99833 -0.00008 0.00010 0.00010 0.00020 2.99853 D7 -2.99998 -0.00003 -0.00037 -0.00126 -0.00163 -3.00161 D8 -0.01773 -0.00004 0.00000 0.00014 0.00014 -0.01759 D9 -0.38657 -0.00008 -0.00050 -0.00064 -0.00114 -0.38771 D10 2.73031 -0.00005 -0.00061 0.00042 -0.00019 2.73011 D11 3.03545 0.00007 0.00087 0.00475 0.00562 3.04107 D12 -0.13085 0.00010 0.00076 0.00581 0.00656 -0.12429 D13 -0.02121 0.00000 0.00020 -0.00051 -0.00031 -0.02152 D14 3.10465 0.00002 0.00012 -0.00096 -0.00084 3.10381 D15 -3.13747 -0.00003 0.00032 -0.00160 -0.00128 -3.13875 D16 -0.01161 -0.00001 0.00024 -0.00205 -0.00181 -0.01342 D17 0.02755 -0.00002 -0.00013 -0.00002 -0.00015 0.02740 D18 -3.12284 -0.00002 0.00016 -0.00090 -0.00074 -3.12358 D19 -3.14069 0.00002 -0.00025 0.00112 0.00088 -3.13981 D20 -0.00789 0.00001 0.00004 0.00025 0.00028 -0.00761 D21 0.43202 -0.00001 0.00007 0.00051 0.00057 0.43259 D22 -2.91963 0.00004 -0.00017 -0.00029 -0.00046 -2.92009 D23 -1.23380 0.00006 0.00007 0.00000 0.00007 -1.23372 D24 -2.69437 -0.00003 0.00014 0.00093 0.00108 -2.69330 D25 0.23716 0.00002 -0.00009 0.00014 0.00005 0.23721 D26 1.92300 0.00005 0.00015 0.00043 0.00058 1.92358 D27 -0.00410 -0.00002 0.00014 -0.00068 -0.00053 -0.00463 D28 3.13494 -0.00002 0.00019 -0.00072 -0.00052 3.13441 D29 3.12103 -0.00001 0.00006 -0.00115 -0.00109 3.11994 D30 -0.02313 -0.00001 0.00011 -0.00119 -0.00108 -0.02421 D31 -0.44145 0.00000 -0.00004 0.00020 0.00016 -0.44128 D32 2.86314 -0.00001 -0.00039 -0.00144 -0.00183 2.86131 D33 2.91984 -0.00006 0.00024 0.00077 0.00101 2.92085 D34 -0.05875 -0.00006 -0.00011 -0.00086 -0.00098 -0.05973 D35 1.18731 -0.00015 -0.00001 0.00060 0.00058 1.18789 D36 -1.79129 -0.00015 -0.00037 -0.00104 -0.00141 -1.79269 D37 1.01472 -0.00005 -0.00039 -0.00100 -0.00139 1.01333 D38 -1.09514 -0.00003 -0.00039 -0.00059 -0.00097 -1.09612 D39 3.05673 0.00000 -0.00051 0.00025 -0.00026 3.05647 D40 -1.91451 -0.00003 0.00088 -0.00175 -0.00087 -1.91538 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.006944 0.001800 NO RMS Displacement 0.001617 0.001200 NO Predicted change in Energy=-2.309230D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479270 0.957139 1.640992 2 6 0 -0.265310 -0.372403 1.380498 3 6 0 0.878763 -0.804909 0.549798 4 6 0 1.434861 0.224550 -0.367751 5 6 0 0.749234 1.541147 -0.348364 6 6 0 0.047320 1.950836 0.760518 7 1 0 -1.145600 1.272684 2.444091 8 1 0 -0.742045 -1.145437 1.984573 9 1 0 0.994501 2.236374 -1.152620 10 1 0 -0.237935 2.988724 0.898348 11 6 0 2.496259 0.020057 -1.161141 12 6 0 1.382035 -2.044183 0.657306 13 1 0 0.978280 -2.793625 1.322138 14 1 0 2.225635 -2.399323 0.084047 15 1 0 3.042874 -0.911779 -1.199050 16 1 0 2.892019 0.770091 -1.830717 17 16 0 -1.554154 -0.371690 -0.646331 18 8 0 -0.860548 0.741388 -1.262809 19 8 0 -1.659904 -1.748310 -0.982769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371611 0.000000 3 C 2.477856 1.478522 0.000000 4 C 2.869779 2.510639 1.486919 0.000000 5 C 2.409943 2.771270 2.515443 1.484549 0.000000 6 C 1.428274 2.424779 2.886144 2.485623 1.374826 7 H 1.090199 2.147662 3.464504 3.957755 3.385303 8 H 2.146607 1.090763 2.191245 3.485572 3.858010 9 H 3.407743 3.848315 3.487266 2.203944 1.091020 10 H 2.176489 3.395643 3.969906 3.470145 2.150412 11 C 4.193309 3.773621 2.494830 1.340839 2.454876 12 C 3.666064 2.455932 1.341880 2.490118 3.777089 13 H 4.036625 2.722542 2.135744 3.489064 4.651159 14 H 4.583276 3.463235 2.138491 2.777437 4.230135 15 H 4.895323 4.229548 2.784469 2.137289 3.464288 16 H 4.842865 4.646065 3.492947 2.135695 2.717246 17 S 2.855347 2.401907 2.745448 3.060607 3.008874 18 O 2.936661 2.929490 2.949878 2.517369 2.016736 19 O 3.949364 3.069698 3.111848 3.721289 4.126372 6 7 8 9 10 6 C 0.000000 7 H 2.171951 0.000000 8 H 3.421741 2.494258 0.000000 9 H 2.153783 4.294772 4.928916 0.000000 10 H 1.085164 2.481527 4.304102 2.508266 0.000000 11 C 3.663056 5.275406 4.662671 2.677202 4.531037 12 C 4.213347 4.536866 2.661033 4.663602 5.292689 13 H 4.867444 4.722765 2.472824 5.605852 5.924047 14 H 4.911878 5.515312 3.740502 4.953253 5.980244 15 H 4.583427 5.965540 4.951329 3.756175 5.511506 16 H 4.025043 5.901606 5.606434 2.492063 4.708157 17 S 3.152470 3.524428 2.860046 3.681571 3.925665 18 O 2.526032 3.755615 3.757611 2.385022 3.179428 19 O 4.431405 4.597204 3.164023 4.790869 5.291511 11 12 13 14 15 11 C 0.000000 12 C 2.968052 0.000000 13 H 4.048177 1.080130 0.000000 14 H 2.734434 1.080005 1.801177 0.000000 15 H 1.080992 2.736199 3.763015 2.127676 0.000000 16 H 1.080514 4.048512 5.128641 3.762389 1.802899 17 S 4.101748 3.621866 4.019186 4.351040 4.661529 18 O 3.434939 4.058994 4.749690 4.604629 4.239543 19 O 4.520246 3.468542 3.655857 4.081584 4.781494 16 17 18 19 16 H 0.000000 17 S 4.740769 0.000000 18 O 3.795406 1.449164 0.000000 19 O 5.270803 1.421077 2.629828 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 0.128733 -1.316033 1.575165 2 6 0 0.219819 0.050579 1.501739 3 6 0 -0.741761 0.829428 0.692552 4 6 0 -1.431682 0.077726 -0.389059 5 6 0 -1.042207 -1.347779 -0.530949 6 6 0 -0.527681 -2.044544 0.536724 7 1 0 0.651381 -1.873480 2.352742 8 1 0 0.801926 0.613332 2.232646 9 1 0 -1.367279 -1.859515 -1.438021 10 1 0 -0.478628 -3.128596 0.534573 11 6 0 -2.363513 0.613105 -1.190876 12 6 0 -0.979322 2.123416 0.956753 13 1 0 -0.477880 2.671304 1.741008 14 1 0 -1.683678 2.727525 0.404172 15 1 0 -2.697153 1.638670 -1.117099 16 1 0 -2.856931 0.063520 -1.979549 17 16 0 1.628150 0.036037 -0.443910 18 8 0 0.763969 -0.806258 -1.246286 19 8 0 2.046471 1.388166 -0.571241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2925641 1.0819984 0.9255717 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5655500314 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000495 0.000168 0.001560 Ang= -0.19 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) = 0.792424520142E-02 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007860 0.000072693 -0.000095402 2 6 0.003436661 0.000004209 0.005048327 3 6 -0.000097584 0.000054602 0.000072359 4 6 -0.000032439 0.000124178 0.000007855 5 6 0.007810063 0.003948685 0.004977260 6 6 0.000166748 -0.000129771 -0.000340812 7 1 -0.000009375 0.000029955 0.000032057 8 1 -0.000088892 -0.000119674 -0.000042565 9 1 -0.000046806 -0.000012991 -0.000083831 10 1 0.000001955 0.000038606 0.000009004 11 6 0.000006375 0.000007841 -0.000014440 12 6 -0.000008009 -0.000064402 -0.000058712 13 1 -0.000001871 -0.000016258 0.000030109 14 1 0.000010556 0.000001780 0.000008300 15 1 0.000007327 -0.000004787 0.000004354 16 1 -0.000012972 0.000000179 0.000002617 17 16 -0.003239685 -0.000078779 -0.005052420 18 8 -0.007878809 -0.003820414 -0.004542554 19 8 -0.000031104 -0.000035654 0.000038493 ------------------------------------------------------------------- Cartesian Forces: Max 0.007878809 RMS 0.002185491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009850298 RMS 0.001230474 Search for a local minimum. Step number 12 out of a maximum of 99 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 6 5 7 8 9 10 11 12 DE= -1.37D-06 DEPred=-2.31D-06 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 9.3272D-01 3.9363D-02 Trust test= 5.92D-01 RLast= 1.31D-02 DXMaxT set to 5.55D-01 ITU= 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00673 0.01037 0.01212 0.01441 0.01488 Eigenvalues --- 0.01823 0.02047 0.02593 0.02677 0.02859 Eigenvalues --- 0.02946 0.02985 0.03029 0.03114 0.05170 Eigenvalues --- 0.08040 0.10233 0.14437 0.15556 0.15866 Eigenvalues --- 0.15993 0.16000 0.16004 0.16006 0.17759 Eigenvalues --- 0.20077 0.22033 0.22878 0.24595 0.25327 Eigenvalues --- 0.26266 0.29306 0.30907 0.32739 0.33152 Eigenvalues --- 0.34177 0.35569 0.35715 0.35848 0.35906 Eigenvalues --- 0.35995 0.36284 0.39174 0.44311 0.51950 Eigenvalues --- 0.58185 0.59403 0.61324 0.892601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.80143734D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73058 0.27206 -0.01965 0.01325 0.00376 Iteration 1 RMS(Cart)= 0.00109543 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59197 0.00009 0.00010 0.00000 0.00010 2.59207 R2 2.69905 -0.00004 0.00026 -0.00034 -0.00007 2.69897 R3 2.06018 0.00004 -0.00002 0.00012 0.00010 2.06028 R4 2.79400 -0.00015 0.00005 -0.00039 -0.00034 2.79366 R5 2.06124 0.00010 0.00010 0.00010 0.00021 2.06145 R6 4.53895 0.00610 0.00000 0.00000 0.00000 4.53895 R7 2.80987 -0.00002 -0.00006 0.00016 0.00010 2.80996 R8 2.53579 0.00007 -0.00003 0.00014 0.00011 2.53590 R9 2.80539 -0.00010 0.00002 -0.00027 -0.00025 2.80514 R10 2.53382 0.00000 0.00001 0.00000 0.00000 2.53382 R11 2.59804 -0.00042 -0.00031 -0.00046 -0.00077 2.59728 R12 2.06173 0.00004 0.00006 0.00005 0.00011 2.06184 R13 3.81108 0.00985 0.00000 0.00000 0.00000 3.81108 R14 2.05066 0.00004 -0.00007 0.00020 0.00013 2.05080 R15 2.04278 0.00001 -0.00003 0.00006 0.00003 2.04281 R16 2.04187 -0.00001 0.00003 -0.00006 -0.00003 2.04184 R17 2.04115 0.00003 0.00001 0.00006 0.00007 2.04122 R18 2.04091 0.00000 0.00001 0.00000 0.00001 2.04092 R19 2.73852 0.00014 0.00007 0.00017 0.00023 2.73876 R20 2.68545 0.00003 0.00009 -0.00010 0.00000 2.68544 A1 2.09417 0.00000 0.00006 -0.00011 -0.00005 2.09412 A2 2.11275 0.00002 0.00021 -0.00015 0.00006 2.11280 A3 2.06927 -0.00002 -0.00028 0.00027 -0.00001 2.06927 A4 2.10710 -0.00001 0.00009 -0.00001 0.00008 2.10718 A5 2.11019 0.00007 0.00039 0.00015 0.00054 2.11073 A6 2.02867 -0.00005 0.00004 0.00001 0.00004 2.02871 A7 2.01925 -0.00008 -0.00007 -0.00006 -0.00013 2.01911 A8 2.11222 0.00003 0.00000 0.00003 0.00003 2.11225 A9 2.15146 0.00004 0.00007 0.00005 0.00011 2.15157 A10 2.01887 0.00001 0.00012 -0.00017 -0.00006 2.01882 A11 2.15987 0.00001 -0.00011 0.00022 0.00011 2.15999 A12 2.10432 -0.00002 -0.00001 -0.00004 -0.00005 2.10427 A13 2.10669 0.00011 0.00015 0.00001 0.00015 2.10684 A14 2.03945 -0.00008 -0.00031 0.00025 -0.00005 2.03940 A15 1.58183 -0.00005 -0.00011 0.00019 0.00009 1.58191 A16 2.11700 -0.00002 0.00025 -0.00027 -0.00002 2.11698 A17 1.64724 -0.00010 -0.00008 0.00020 0.00012 1.64736 A18 1.66885 0.00009 -0.00023 -0.00036 -0.00060 1.66825 A19 2.06931 -0.00004 -0.00010 0.00006 -0.00004 2.06927 A20 2.08312 0.00001 -0.00026 0.00040 0.00013 2.08326 A21 2.11959 0.00002 0.00029 -0.00028 0.00001 2.11961 A22 2.15615 0.00001 0.00000 0.00003 0.00004 2.15619 A23 2.15405 -0.00001 -0.00003 -0.00004 -0.00007 2.15399 A24 1.97298 0.00001 0.00003 0.00000 0.00003 1.97301 A25 2.15305 0.00000 0.00002 -0.00003 -0.00002 2.15303 A26 2.15810 0.00000 -0.00004 0.00006 0.00003 2.15812 A27 1.97200 0.00000 0.00002 -0.00003 -0.00001 1.97200 A28 2.31714 0.00015 -0.00042 0.00113 0.00071 2.31785 A29 2.08719 -0.00032 0.00004 0.00019 0.00022 2.08741 D1 0.40770 0.00002 -0.00066 0.00075 0.00008 0.40779 D2 -3.03452 0.00007 0.00139 0.00131 0.00271 -3.03181 D3 -2.86254 -0.00001 -0.00070 0.00081 0.00011 -2.86243 D4 -0.02158 0.00004 0.00136 0.00138 0.00273 -0.01885 D5 0.01451 -0.00001 0.00047 -0.00086 -0.00040 0.01411 D6 2.99853 -0.00005 -0.00003 0.00033 0.00030 2.99884 D7 -3.00161 0.00001 0.00047 -0.00090 -0.00043 -3.00204 D8 -0.01759 -0.00002 -0.00003 0.00030 0.00027 -0.01731 D9 -0.38771 0.00000 0.00037 0.00031 0.00068 -0.38703 D10 2.73011 0.00004 0.00019 0.00125 0.00143 2.73155 D11 3.04107 -0.00006 -0.00165 -0.00026 -0.00191 3.03916 D12 -0.12429 -0.00002 -0.00183 0.00068 -0.00115 -0.12544 D13 -0.02152 0.00003 0.00012 -0.00110 -0.00098 -0.02250 D14 3.10381 0.00007 0.00029 -0.00071 -0.00042 3.10339 D15 -3.13875 -0.00001 0.00031 -0.00206 -0.00175 -3.14050 D16 -0.01342 0.00003 0.00048 -0.00167 -0.00119 -0.01461 D17 0.02740 -0.00004 0.00003 -0.00073 -0.00070 0.02670 D18 -3.12358 -0.00001 0.00013 -0.00030 -0.00017 -3.12375 D19 -3.13981 0.00001 -0.00017 0.00027 0.00011 -3.13971 D20 -0.00761 0.00003 -0.00007 0.00071 0.00064 -0.00697 D21 0.43259 0.00002 -0.00025 0.00104 0.00079 0.43338 D22 -2.92009 0.00009 0.00023 0.00098 0.00121 -2.91888 D23 -1.23372 0.00016 -0.00011 0.00069 0.00058 -1.23314 D24 -2.69330 -0.00002 -0.00042 0.00066 0.00024 -2.69305 D25 0.23721 0.00005 0.00007 0.00060 0.00067 0.23788 D26 1.92358 0.00012 -0.00027 0.00031 0.00004 1.92362 D27 -0.00463 -0.00003 0.00012 -0.00063 -0.00051 -0.00514 D28 3.13441 -0.00003 0.00011 -0.00060 -0.00048 3.13393 D29 3.11994 0.00002 0.00030 -0.00023 0.00007 3.12001 D30 -0.02421 0.00002 0.00029 -0.00019 0.00010 -0.02411 D31 -0.44128 0.00000 0.00001 -0.00006 -0.00004 -0.44133 D32 2.86131 0.00003 0.00058 -0.00134 -0.00077 2.86055 D33 2.92085 -0.00007 -0.00042 -0.00006 -0.00049 2.92037 D34 -0.05973 -0.00004 0.00014 -0.00135 -0.00121 -0.06094 D35 1.18789 -0.00011 -0.00014 0.00029 0.00015 1.18804 D36 -1.79269 -0.00008 0.00042 -0.00100 -0.00058 -1.79327 D37 1.01333 0.00009 0.00053 0.00077 0.00130 1.01462 D38 -1.09612 -0.00001 0.00040 0.00073 0.00113 -1.09499 D39 3.05647 0.00001 0.00019 0.00102 0.00122 3.05769 D40 -1.91538 0.00001 0.00014 -0.00158 -0.00144 -1.91682 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.004321 0.001800 NO RMS Displacement 0.001095 0.001200 YES Predicted change in Energy=-7.129414D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478891 0.957334 1.640828 2 6 0 -0.264676 -0.372277 1.380625 3 6 0 0.879193 -0.804800 0.549974 4 6 0 1.435453 0.224908 -0.367279 5 6 0 0.749206 1.541039 -0.348369 6 6 0 0.047276 1.950845 0.759956 7 1 0 -1.145110 1.273014 2.444040 8 1 0 -0.742858 -1.145765 1.983168 9 1 0 0.993826 2.235930 -1.153192 10 1 0 -0.237877 2.988860 0.897610 11 6 0 2.497096 0.020813 -1.160444 12 6 0 1.381681 -2.044535 0.656576 13 1 0 0.977651 -2.794094 1.321165 14 1 0 2.225109 -2.399799 0.083135 15 1 0 3.044226 -0.910748 -1.198119 16 1 0 2.892554 0.770972 -1.830032 17 16 0 -1.554546 -0.371938 -0.645552 18 8 0 -0.860108 0.740345 -1.262819 19 8 0 -1.662191 -1.748770 -0.980513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371662 0.000000 3 C 2.477795 1.478342 0.000000 4 C 2.869434 2.510425 1.486969 0.000000 5 C 2.409531 2.770948 2.515328 1.484416 0.000000 6 C 1.428234 2.424756 2.886133 2.485267 1.374421 7 H 1.090252 2.147789 3.464476 3.957441 3.384940 8 H 2.147068 1.090872 2.191199 3.485453 3.857621 9 H 3.407382 3.847960 3.487112 2.203837 1.091078 10 H 2.176594 3.395771 3.969956 3.469784 2.150113 11 C 4.192934 3.773451 2.494950 1.340840 2.454724 12 C 3.666291 2.455847 1.341939 2.490290 3.777072 13 H 4.036943 2.722519 2.135818 3.489241 4.651119 14 H 4.583488 3.463143 2.138563 2.777683 4.230211 15 H 4.895069 4.229503 2.784676 2.137325 3.464166 16 H 4.842339 4.645798 3.493009 2.135644 2.717033 17 S 2.855088 2.401907 2.745859 3.061659 3.009165 18 O 2.936592 2.929208 2.949383 2.517393 2.016736 19 O 3.949003 3.069650 3.113215 3.723823 4.127625 6 7 8 9 10 6 C 0.000000 7 H 2.171953 0.000000 8 H 3.421923 2.494935 0.000000 9 H 2.153454 4.294453 4.928355 0.000000 10 H 1.085235 2.481662 4.304482 2.507944 0.000000 11 C 3.662592 5.275033 4.662671 2.677053 4.530449 12 C 4.213595 4.537160 2.661071 4.663482 5.293026 13 H 4.867751 4.723169 2.472930 5.605697 5.924480 14 H 4.912144 5.515596 3.740528 4.953236 5.980578 15 H 4.583064 5.965288 4.951547 3.756026 5.511009 16 H 4.024394 5.901056 5.606300 2.491863 4.707299 17 S 3.152239 3.524072 2.857939 3.681423 3.925548 18 O 2.525920 3.755764 3.756007 2.384505 3.179692 19 O 4.431553 4.596315 3.161043 4.791876 5.291612 11 12 13 14 15 11 C 0.000000 12 C 2.968396 0.000000 13 H 4.048555 1.080166 0.000000 14 H 2.734928 1.080009 1.801204 0.000000 15 H 1.081007 2.736681 3.763577 2.128342 0.000000 16 H 1.080497 4.048831 5.128995 3.762909 1.802914 17 S 4.103069 3.621401 4.018312 4.350747 4.663083 18 O 3.434971 4.057739 4.748324 4.603331 4.239589 19 O 4.523657 3.468818 3.655022 4.082436 4.785393 16 17 18 19 16 H 0.000000 17 S 4.741934 0.000000 18 O 3.795411 1.449288 0.000000 19 O 5.274133 1.421074 2.630347 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 0.127448 -1.315364 1.575359 2 6 0 0.220103 0.051162 1.501323 3 6 0 -0.740718 0.830795 0.692318 4 6 0 -1.432576 0.079130 -0.388149 5 6 0 -1.044402 -1.346616 -0.529785 6 6 0 -0.530130 -2.043474 0.537428 7 1 0 0.649673 -1.873168 2.353038 8 1 0 0.805057 0.613889 2.230135 9 1 0 -1.369997 -1.858206 -1.436821 10 1 0 -0.482674 -3.127670 0.535717 11 6 0 -2.364516 0.614931 -1.189559 12 6 0 -0.975414 2.125659 0.955078 13 1 0 -0.472421 2.673428 1.738473 14 1 0 -1.679080 2.730501 0.402413 15 1 0 -2.697282 1.640814 -1.116036 16 1 0 -2.858908 0.065353 -1.977603 17 16 0 1.628225 0.033549 -0.444451 18 8 0 0.761808 -0.806999 -1.246471 19 8 0 2.050098 1.384617 -0.571301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930952 1.0816726 0.9252338 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5621922508 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000243 -0.000196 0.000708 Ang= 0.09 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) = 0.792351323042E-02 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034923 -0.000036571 0.000014732 2 6 0.003223540 0.000028993 0.005056419 3 6 -0.000007503 -0.000027240 -0.000011424 4 6 -0.000010560 -0.000008366 -0.000020786 5 6 0.007992973 0.003948248 0.004600233 6 6 0.000043594 0.000063241 0.000012094 7 1 -0.000005149 0.000011475 0.000003182 8 1 0.000001967 -0.000041686 0.000029375 9 1 -0.000023198 -0.000011865 -0.000079389 10 1 -0.000028891 0.000011316 0.000011198 11 6 0.000015417 -0.000019147 0.000004374 12 6 0.000005432 0.000006641 -0.000033858 13 1 -0.000002523 -0.000003832 0.000011773 14 1 -0.000000471 0.000005796 0.000003717 15 1 0.000000586 0.000005341 0.000007275 16 1 -0.000002086 0.000004780 -0.000000212 17 16 -0.003174660 0.000020245 -0.005131880 18 8 -0.007985341 -0.003966121 -0.004511676 19 8 -0.000008204 0.000008751 0.000034854 ------------------------------------------------------------------- Cartesian Forces: Max 0.007992973 RMS 0.002188040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009861867 RMS 0.001232046 Search for a local minimum. Step number 13 out of a maximum of 99 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 6 5 7 8 9 10 11 12 13 DE= -7.32D-07 DEPred=-7.13D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.65D-03 DXMaxT set to 5.55D-01 ITU= 0 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00580 0.01039 0.01243 0.01466 0.01691 Eigenvalues --- 0.01826 0.02112 0.02579 0.02779 0.02879 Eigenvalues --- 0.02912 0.02955 0.03054 0.03095 0.05455 Eigenvalues --- 0.07838 0.10577 0.14530 0.15165 0.15856 Eigenvalues --- 0.15941 0.15995 0.16000 0.16008 0.16183 Eigenvalues --- 0.19992 0.21954 0.22905 0.24599 0.25525 Eigenvalues --- 0.26282 0.29337 0.30910 0.32484 0.33076 Eigenvalues --- 0.34657 0.35643 0.35730 0.35860 0.35893 Eigenvalues --- 0.36003 0.36284 0.39172 0.45570 0.52307 Eigenvalues --- 0.58669 0.60349 0.68051 0.893441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.35859874D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98261 0.00650 -0.01093 0.00268 0.01914 Iteration 1 RMS(Cart)= 0.00082785 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59207 0.00003 -0.00009 0.00010 0.00001 2.59208 R2 2.69897 0.00005 0.00010 -0.00001 0.00009 2.69906 R3 2.06028 0.00001 0.00000 0.00007 0.00007 2.06035 R4 2.79366 0.00001 -0.00003 0.00004 0.00000 2.79366 R5 2.06145 0.00004 0.00003 0.00013 0.00016 2.06161 R6 4.53895 0.00613 0.00000 0.00000 0.00000 4.53895 R7 2.80996 -0.00003 0.00004 -0.00002 0.00002 2.80998 R8 2.53590 -0.00001 0.00001 0.00002 0.00003 2.53592 R9 2.80514 0.00000 -0.00005 0.00000 -0.00005 2.80509 R10 2.53382 0.00001 0.00000 0.00002 0.00002 2.53384 R11 2.59728 0.00003 0.00000 -0.00006 -0.00006 2.59722 R12 2.06184 0.00005 0.00004 0.00011 0.00015 2.06199 R13 3.81108 0.00986 0.00000 0.00000 0.00000 3.81108 R14 2.05080 0.00002 0.00001 0.00010 0.00011 2.05090 R15 2.04281 0.00000 -0.00001 0.00001 0.00000 2.04281 R16 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04184 R17 2.04122 0.00001 0.00001 0.00004 0.00004 2.04126 R18 2.04092 0.00000 0.00001 -0.00002 -0.00001 2.04091 R19 2.73876 -0.00004 -0.00004 -0.00026 -0.00031 2.73845 R20 2.68544 -0.00002 0.00003 -0.00007 -0.00004 2.68540 A1 2.09412 0.00000 0.00001 0.00002 0.00003 2.09416 A2 2.11280 0.00001 0.00006 -0.00003 0.00003 2.11284 A3 2.06927 -0.00001 -0.00008 0.00001 -0.00006 2.06920 A4 2.10718 0.00002 0.00001 0.00010 0.00011 2.10729 A5 2.11073 0.00001 0.00008 0.00003 0.00011 2.11084 A6 2.02871 -0.00003 -0.00007 -0.00010 -0.00017 2.02854 A7 2.01911 0.00000 0.00001 0.00004 0.00004 2.01916 A8 2.11225 0.00002 -0.00004 0.00012 0.00008 2.11233 A9 2.15157 -0.00002 0.00004 -0.00016 -0.00012 2.15145 A10 2.01882 0.00000 0.00001 -0.00006 -0.00005 2.01877 A11 2.15999 -0.00001 0.00001 -0.00002 -0.00002 2.15997 A12 2.10427 0.00002 -0.00002 0.00008 0.00006 2.10434 A13 2.10684 0.00005 0.00003 0.00003 0.00006 2.10690 A14 2.03940 -0.00005 -0.00009 0.00004 -0.00005 2.03934 A15 1.58191 -0.00008 -0.00010 0.00000 -0.00010 1.58181 A16 2.11698 0.00001 0.00011 0.00003 0.00014 2.11713 A17 1.64736 -0.00007 -0.00001 0.00014 0.00013 1.64749 A18 1.66825 0.00009 -0.00014 -0.00062 -0.00076 1.66749 A19 2.06927 -0.00005 -0.00002 -0.00004 -0.00006 2.06921 A20 2.08326 0.00000 -0.00009 0.00001 -0.00008 2.08317 A21 2.11961 0.00005 0.00013 -0.00001 0.00011 2.11972 A22 2.15619 0.00000 0.00001 -0.00001 0.00000 2.15619 A23 2.15399 0.00000 -0.00002 -0.00002 -0.00004 2.15395 A24 1.97301 0.00000 0.00001 0.00002 0.00003 1.97304 A25 2.15303 0.00000 0.00000 -0.00002 -0.00002 2.15302 A26 2.15812 0.00000 -0.00001 0.00001 0.00000 2.15812 A27 1.97200 0.00000 0.00001 0.00002 0.00002 1.97202 A28 2.31785 0.00008 -0.00006 0.00073 0.00068 2.31853 A29 2.08741 -0.00039 0.00001 0.00003 0.00004 2.08746 D1 0.40779 0.00001 0.00000 -0.00045 -0.00045 0.40734 D2 -3.03181 0.00000 0.00010 -0.00040 -0.00030 -3.03211 D3 -2.86243 -0.00001 -0.00004 -0.00036 -0.00040 -2.86284 D4 -0.01885 -0.00002 0.00005 -0.00031 -0.00025 -0.01910 D5 0.01411 -0.00001 -0.00008 0.00001 -0.00007 0.01404 D6 2.99884 -0.00005 0.00003 -0.00031 -0.00028 2.99856 D7 -3.00204 0.00000 -0.00004 -0.00008 -0.00012 -3.00216 D8 -0.01731 -0.00003 0.00006 -0.00039 -0.00033 -0.01764 D9 -0.38703 -0.00002 -0.00001 0.00101 0.00100 -0.38603 D10 2.73155 0.00000 0.00008 0.00081 0.00089 2.73244 D11 3.03916 -0.00001 -0.00012 0.00094 0.00081 3.03997 D12 -0.12544 0.00001 -0.00003 0.00074 0.00070 -0.12474 D13 -0.02250 0.00002 0.00008 -0.00107 -0.00100 -0.02349 D14 3.10339 0.00004 0.00016 -0.00132 -0.00116 3.10223 D15 -3.14050 0.00000 -0.00002 -0.00087 -0.00089 -3.14139 D16 -0.01461 0.00002 0.00007 -0.00112 -0.00106 -0.01567 D17 0.02670 -0.00002 -0.00006 -0.00011 -0.00017 0.02653 D18 -3.12375 -0.00001 -0.00007 0.00031 0.00025 -3.12351 D19 -3.13971 0.00001 0.00004 -0.00032 -0.00028 -3.13999 D20 -0.00697 0.00001 0.00003 0.00010 0.00013 -0.00684 D21 0.43338 0.00000 -0.00015 0.00073 0.00058 0.43396 D22 -2.91888 0.00007 0.00013 0.00126 0.00139 -2.91749 D23 -1.23314 0.00013 -0.00008 0.00056 0.00048 -1.23266 D24 -2.69305 -0.00002 -0.00023 0.00097 0.00074 -2.69231 D25 0.23788 0.00005 0.00005 0.00150 0.00155 0.23943 D26 1.92362 0.00010 -0.00016 0.00080 0.00065 1.92426 D27 -0.00514 -0.00002 0.00001 -0.00022 -0.00021 -0.00535 D28 3.13393 -0.00001 0.00000 -0.00001 -0.00001 3.13392 D29 3.12001 0.00001 0.00009 -0.00048 -0.00039 3.11962 D30 -0.02411 0.00001 0.00009 -0.00027 -0.00019 -0.02429 D31 -0.44133 0.00001 0.00015 -0.00016 -0.00001 -0.44134 D32 2.86055 0.00005 0.00007 0.00016 0.00022 2.86077 D33 2.92037 -0.00006 -0.00012 -0.00072 -0.00083 2.91954 D34 -0.06094 -0.00002 -0.00020 -0.00040 -0.00060 -0.06154 D35 1.18804 -0.00013 0.00003 -0.00007 -0.00004 1.18800 D36 -1.79327 -0.00008 -0.00005 0.00024 0.00019 -1.79308 D37 1.01462 0.00004 0.00005 0.00053 0.00058 1.01521 D38 -1.09499 0.00001 0.00003 0.00049 0.00052 -1.09447 D39 3.05769 -0.00001 -0.00006 0.00053 0.00047 3.05816 D40 -1.91682 0.00002 0.00033 -0.00052 -0.00019 -1.91701 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003275 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-1.575039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478777 0.957487 1.640792 2 6 0 -0.264461 -0.372154 1.380787 3 6 0 0.879015 -0.804827 0.549668 4 6 0 1.435599 0.225019 -0.367249 5 6 0 0.749166 1.541027 -0.348517 6 6 0 0.047231 1.950972 0.759717 7 1 0 -1.144944 1.273284 2.444049 8 1 0 -0.742292 -1.145730 1.983650 9 1 0 0.993105 2.235535 -1.153983 10 1 0 -0.238295 2.988970 0.897170 11 6 0 2.497765 0.021136 -1.159789 12 6 0 1.381092 -2.044802 0.655583 13 1 0 0.977049 -2.794464 1.320087 14 1 0 2.224359 -2.400047 0.081908 15 1 0 3.045221 -0.910253 -1.197004 16 1 0 2.893438 0.771394 -1.829132 17 16 0 -1.554511 -0.371954 -0.645275 18 8 0 -0.859908 0.739802 -1.262923 19 8 0 -1.662839 -1.749064 -0.978780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371670 0.000000 3 C 2.477882 1.478344 0.000000 4 C 2.869420 2.510467 1.486978 0.000000 5 C 2.409505 2.770955 2.515279 1.484391 0.000000 6 C 1.428283 2.424829 2.886245 2.485262 1.374390 7 H 1.090288 2.147846 3.464626 3.957456 3.384932 8 H 2.147210 1.090957 2.191154 3.485526 3.857734 9 H 3.407435 3.847931 3.487011 2.203844 1.091157 10 H 2.176632 3.395839 3.970143 3.469885 2.150199 11 C 4.192828 3.773472 2.494956 1.340852 2.454756 12 C 3.666536 2.455914 1.341953 2.490230 3.776998 13 H 4.037254 2.722613 2.135840 3.489219 4.651092 14 H 4.583677 3.463186 2.138569 2.777563 4.230073 15 H 4.894906 4.229486 2.784677 2.137340 3.464184 16 H 4.842194 4.645816 3.493002 2.135632 2.717068 17 S 2.854946 2.401907 2.745418 3.061769 3.009068 18 O 2.936700 2.929199 2.948766 2.517258 2.016736 19 O 3.948364 3.069022 3.112678 3.724419 4.127917 6 7 8 9 10 6 C 0.000000 7 H 2.171985 0.000000 8 H 3.422123 2.495140 0.000000 9 H 2.153578 4.294533 4.928417 0.000000 10 H 1.085292 2.481618 4.304671 2.508235 0.000000 11 C 3.662497 5.274927 4.662698 2.677238 4.530469 12 C 4.213815 4.537528 2.660987 4.663298 5.293358 13 H 4.868033 4.723634 2.472808 5.605549 5.924866 14 H 4.912298 5.515911 3.740448 4.952982 5.980871 15 H 4.582937 5.965114 4.951492 3.756197 5.510988 16 H 4.024231 5.900890 5.606354 2.492148 4.707242 17 S 3.152073 3.523986 2.858265 3.680778 3.925222 18 O 2.526046 3.755994 3.756236 2.383850 3.179806 19 O 4.431363 4.595493 3.160287 4.791843 5.291265 11 12 13 14 15 11 C 0.000000 12 C 2.968271 0.000000 13 H 4.048452 1.080189 0.000000 14 H 2.734718 1.080001 1.801231 0.000000 15 H 1.081008 2.736532 3.763421 2.128125 0.000000 16 H 1.080493 4.048699 5.128886 3.762682 1.802931 17 S 4.103679 3.620554 4.017462 4.349921 4.663872 18 O 3.435271 4.056694 4.747357 4.602165 4.239937 19 O 4.525151 3.467581 3.653308 4.081561 4.787176 16 17 18 19 16 H 0.000000 17 S 4.742679 0.000000 18 O 3.795945 1.449125 0.000000 19 O 5.275933 1.421054 2.630568 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 0.127381 -1.315252 1.575365 2 6 0 0.220718 0.051227 1.501189 3 6 0 -0.739633 0.831397 0.692140 4 6 0 -1.432926 0.079824 -0.387485 5 6 0 -1.045478 -1.346086 -0.529194 6 6 0 -0.531047 -2.043159 0.537765 7 1 0 0.649626 -1.873321 2.352892 8 1 0 0.806078 0.613869 2.229871 9 1 0 -1.371101 -1.857362 -1.436492 10 1 0 -0.483870 -3.127424 0.536071 11 6 0 -2.365590 0.615856 -1.187917 12 6 0 -0.972890 2.126690 0.954137 13 1 0 -0.469085 2.674422 1.737067 14 1 0 -1.676330 2.731821 0.401515 15 1 0 -2.698081 1.641801 -1.114004 16 1 0 -2.861009 0.066335 -1.975351 17 16 0 1.627932 0.032435 -0.445231 18 8 0 0.760534 -0.807156 -1.246898 19 8 0 2.051172 1.383146 -0.571087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2933494 1.0817170 0.9251543 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5661254447 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 -0.000227 0.000318 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.792331389624E-02 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016955 -0.000047643 0.000025778 2 6 0.003220143 0.000029367 0.005078242 3 6 0.000025867 -0.000029946 0.000004819 4 6 0.000010378 -0.000022015 -0.000012093 5 6 0.007974420 0.003977996 0.004525606 6 6 0.000013980 0.000062282 0.000026460 7 1 0.000008686 0.000000817 -0.000009339 8 1 0.000004009 -0.000001168 0.000005165 9 1 -0.000003610 -0.000015164 -0.000027455 10 1 -0.000011650 -0.000017056 0.000004177 11 6 0.000004709 -0.000006475 0.000020466 12 6 0.000004358 0.000020772 0.000004016 13 1 -0.000005072 -0.000000501 -0.000003370 14 1 -0.000006592 -0.000000317 -0.000006862 15 1 -0.000006032 0.000005501 0.000000472 16 1 -0.000000584 0.000003593 -0.000001733 17 16 -0.003246820 -0.000072028 -0.005083531 18 8 -0.007960986 -0.003910003 -0.004567134 19 8 -0.000008249 0.000021989 0.000016315 ------------------------------------------------------------------- Cartesian Forces: Max 0.007974420 RMS 0.002184407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009894791 RMS 0.001236661 Search for a local minimum. Step number 14 out of a maximum of 99 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 6 5 7 8 9 10 11 12 13 14 DE= -1.99D-07 DEPred=-1.58D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.20D-03 DXMaxT set to 5.55D-01 ITU= 0 0 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00414 0.01025 0.01246 0.01485 0.01700 Eigenvalues --- 0.01832 0.02070 0.02373 0.02768 0.02864 Eigenvalues --- 0.02931 0.03032 0.03067 0.03200 0.05666 Eigenvalues --- 0.07900 0.10424 0.14229 0.14935 0.15672 Eigenvalues --- 0.15872 0.15995 0.16000 0.16015 0.16040 Eigenvalues --- 0.19799 0.21653 0.22879 0.24702 0.25638 Eigenvalues --- 0.26348 0.29337 0.30953 0.32715 0.33192 Eigenvalues --- 0.35610 0.35683 0.35770 0.35862 0.35946 Eigenvalues --- 0.36010 0.36623 0.43054 0.46037 0.52252 Eigenvalues --- 0.58731 0.60641 0.67076 0.895221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.33500360D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32581 -0.23874 -0.05633 -0.04243 0.01168 Iteration 1 RMS(Cart)= 0.00092596 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59208 -0.00002 -0.00001 -0.00005 -0.00006 2.59202 R2 2.69906 0.00002 0.00002 0.00001 0.00002 2.69908 R3 2.06035 -0.00001 0.00003 -0.00004 0.00000 2.06034 R4 2.79366 0.00000 -0.00004 -0.00003 -0.00007 2.79359 R5 2.06161 0.00000 0.00007 0.00000 0.00007 2.06168 R6 4.53895 0.00616 0.00000 0.00000 0.00000 4.53895 R7 2.80998 -0.00003 0.00003 -0.00002 0.00000 2.80998 R8 2.53592 -0.00002 0.00002 -0.00005 -0.00002 2.53590 R9 2.80509 0.00001 -0.00004 0.00004 -0.00001 2.80509 R10 2.53384 -0.00001 0.00001 -0.00004 -0.00003 2.53381 R11 2.59722 0.00002 -0.00006 0.00009 0.00003 2.59725 R12 2.06199 0.00001 0.00006 0.00002 0.00008 2.06207 R13 3.81108 0.00989 0.00000 0.00000 0.00000 3.81108 R14 2.05090 -0.00001 0.00006 -0.00004 0.00002 2.05092 R15 2.04281 -0.00001 0.00001 -0.00002 -0.00002 2.04279 R16 2.04184 0.00000 -0.00001 0.00001 0.00000 2.04184 R17 2.04126 0.00000 0.00002 0.00000 0.00002 2.04128 R18 2.04091 0.00000 0.00000 -0.00001 -0.00001 2.04089 R19 2.73845 0.00007 -0.00007 0.00014 0.00008 2.73852 R20 2.68540 -0.00002 -0.00001 -0.00006 -0.00007 2.68533 A1 2.09416 0.00000 0.00000 0.00004 0.00005 2.09420 A2 2.11284 0.00000 0.00001 -0.00005 -0.00004 2.11280 A3 2.06920 -0.00001 -0.00001 0.00000 -0.00001 2.06919 A4 2.10729 0.00002 0.00003 0.00004 0.00007 2.10736 A5 2.11084 -0.00002 0.00005 -0.00002 0.00003 2.11087 A6 2.02854 -0.00001 -0.00009 0.00001 -0.00008 2.02846 A7 2.01916 -0.00001 0.00001 -0.00004 -0.00003 2.01912 A8 2.11233 0.00001 0.00002 0.00006 0.00008 2.11241 A9 2.15145 0.00000 -0.00003 -0.00001 -0.00004 2.15141 A10 2.01877 -0.00001 -0.00003 0.00002 -0.00001 2.01876 A11 2.15997 0.00000 0.00001 -0.00002 0.00000 2.15996 A12 2.10434 0.00001 0.00002 -0.00001 0.00000 2.10434 A13 2.10690 0.00004 0.00003 -0.00011 -0.00008 2.10682 A14 2.03934 -0.00003 -0.00001 -0.00006 -0.00007 2.03927 A15 1.58181 -0.00007 -0.00003 0.00019 0.00016 1.58198 A16 2.11713 0.00001 0.00004 0.00017 0.00022 2.11734 A17 1.64749 -0.00009 0.00006 0.00011 0.00017 1.64766 A18 1.66749 0.00011 -0.00031 -0.00032 -0.00064 1.66685 A19 2.06921 -0.00005 -0.00002 -0.00007 -0.00009 2.06912 A20 2.08317 0.00000 -0.00001 -0.00002 -0.00003 2.08315 A21 2.11972 0.00004 0.00004 0.00004 0.00008 2.11979 A22 2.15619 0.00000 0.00001 -0.00001 -0.00001 2.15619 A23 2.15395 0.00000 -0.00002 -0.00001 -0.00003 2.15392 A24 1.97304 0.00000 0.00001 0.00002 0.00003 1.97307 A25 2.15302 0.00000 -0.00001 -0.00002 -0.00003 2.15299 A26 2.15812 0.00000 0.00000 -0.00001 0.00000 2.15812 A27 1.97202 0.00000 0.00001 0.00002 0.00003 1.97205 A28 2.31853 0.00004 0.00032 0.00028 0.00060 2.31913 A29 2.08746 -0.00037 0.00004 -0.00009 -0.00006 2.08740 D1 0.40734 0.00003 -0.00004 0.00002 -0.00002 0.40731 D2 -3.03211 0.00001 -0.00009 0.00015 0.00006 -3.03205 D3 -2.86284 0.00000 -0.00001 -0.00007 -0.00008 -2.86291 D4 -0.01910 -0.00002 -0.00005 0.00006 0.00001 -0.01909 D5 0.01404 -0.00001 -0.00013 0.00000 -0.00013 0.01392 D6 2.99856 -0.00005 -0.00004 -0.00038 -0.00042 2.99814 D7 -3.00216 0.00001 -0.00016 0.00009 -0.00007 -3.00223 D8 -0.01764 -0.00003 -0.00007 -0.00029 -0.00037 -0.01801 D9 -0.38603 -0.00004 0.00031 0.00027 0.00057 -0.38546 D10 2.73244 -0.00001 0.00038 0.00051 0.00089 2.73333 D11 3.03997 -0.00001 0.00033 0.00015 0.00048 3.04045 D12 -0.12474 0.00001 0.00040 0.00039 0.00079 -0.12395 D13 -0.02349 0.00002 -0.00038 -0.00053 -0.00091 -0.02440 D14 3.10223 0.00005 -0.00040 -0.00084 -0.00124 3.10099 D15 -3.14139 -0.00001 -0.00046 -0.00078 -0.00123 3.14057 D16 -0.01567 0.00002 -0.00047 -0.00109 -0.00157 -0.01723 D17 0.02653 -0.00001 -0.00014 0.00008 -0.00006 0.02647 D18 -3.12351 -0.00002 0.00004 -0.00046 -0.00042 -3.12392 D19 -3.13999 0.00002 -0.00006 0.00034 0.00028 -3.13971 D20 -0.00684 0.00001 0.00012 -0.00019 -0.00007 -0.00691 D21 0.43396 0.00000 0.00025 0.00055 0.00080 0.43476 D22 -2.91749 0.00005 0.00056 0.00058 0.00114 -2.91634 D23 -1.23266 0.00014 0.00019 0.00031 0.00051 -1.23215 D24 -2.69231 -0.00002 0.00027 0.00085 0.00112 -2.69119 D25 0.23943 0.00003 0.00058 0.00088 0.00146 0.24089 D26 1.92426 0.00012 0.00021 0.00062 0.00083 1.92509 D27 -0.00535 -0.00001 -0.00012 0.00016 0.00004 -0.00531 D28 3.13392 -0.00001 -0.00005 0.00009 0.00004 3.13396 D29 3.11962 0.00001 -0.00014 -0.00017 -0.00031 3.11932 D30 -0.02429 0.00001 -0.00007 -0.00024 -0.00031 -0.02460 D31 -0.44134 0.00000 0.00002 -0.00027 -0.00025 -0.44159 D32 2.86077 0.00004 -0.00007 0.00013 0.00006 2.86083 D33 2.91954 -0.00005 -0.00030 -0.00027 -0.00057 2.91897 D34 -0.06154 -0.00001 -0.00039 0.00013 -0.00026 -0.06180 D35 1.18800 -0.00013 0.00002 0.00001 0.00003 1.18804 D36 -1.79308 -0.00008 -0.00007 0.00041 0.00035 -1.79273 D37 1.01521 0.00003 0.00026 0.00004 0.00030 1.01551 D38 -1.09447 0.00000 0.00023 0.00013 0.00036 -1.09411 D39 3.05816 -0.00001 0.00022 -0.00002 0.00020 3.05836 D40 -1.91701 0.00000 -0.00012 -0.00038 -0.00050 -1.91752 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002837 0.001800 NO RMS Displacement 0.000926 0.001200 YES Predicted change in Energy=-7.134829D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478455 0.957645 1.640778 2 6 0 -0.264143 -0.371989 1.380915 3 6 0 0.879041 -0.804800 0.549534 4 6 0 1.435778 0.225136 -0.367191 5 6 0 0.748979 1.540955 -0.348859 6 6 0 0.047217 1.951086 0.759434 7 1 0 -1.144450 1.273482 2.444159 8 1 0 -0.741798 -1.145554 1.983997 9 1 0 0.992338 2.235030 -1.154930 10 1 0 -0.238683 2.989024 0.896636 11 6 0 2.498578 0.021602 -1.158941 12 6 0 1.380577 -2.045041 0.654725 13 1 0 0.976272 -2.794864 1.318908 14 1 0 2.223403 -2.400453 0.080517 15 1 0 3.046468 -0.909542 -1.195618 16 1 0 2.894366 0.771950 -1.828115 17 16 0 -1.554638 -0.372186 -0.644864 18 8 0 -0.860007 0.739305 -1.263048 19 8 0 -1.663829 -1.749453 -0.977279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371636 0.000000 3 C 2.477866 1.478306 0.000000 4 C 2.869285 2.510410 1.486979 0.000000 5 C 2.409460 2.770900 2.515271 1.484388 0.000000 6 C 1.428294 2.424842 2.886329 2.485214 1.374405 7 H 1.090286 2.147791 3.464589 3.957309 3.384903 8 H 2.147230 1.090993 2.191099 3.485500 3.857714 9 H 3.407482 3.847831 3.486919 2.203826 1.091199 10 H 2.176635 3.395818 3.970250 3.469893 2.150265 11 C 4.192533 3.773382 2.494941 1.340835 2.454743 12 C 3.666665 2.455924 1.341940 2.490193 3.776965 13 H 4.037469 2.722646 2.135824 3.489193 4.651068 14 H 4.583806 3.463176 2.138550 2.777501 4.230010 15 H 4.894550 4.229377 2.784648 2.137313 3.464158 16 H 4.841862 4.645713 3.492978 2.135600 2.717030 17 S 2.854958 2.401907 2.745275 3.062104 3.009050 18 O 2.936914 2.929261 2.948560 2.517451 2.016736 19 O 3.948128 3.068812 3.112830 3.725422 4.128358 6 7 8 9 10 6 C 0.000000 7 H 2.171985 0.000000 8 H 3.422174 2.495118 0.000000 9 H 2.153757 4.294635 4.928330 0.000000 10 H 1.085302 2.481598 4.304674 2.508554 0.000000 11 C 3.662273 5.274580 4.662655 2.677319 4.530297 12 C 4.214006 4.537669 2.660924 4.663110 5.293613 13 H 4.868285 4.723886 2.472718 5.605352 5.925183 14 H 4.912494 5.516071 3.740377 4.952732 5.981169 15 H 4.582677 5.964677 4.951425 3.756254 5.510768 16 H 4.023932 5.900501 5.606310 2.492286 4.706983 17 S 3.152076 3.523995 2.858271 3.680331 3.925009 18 O 2.526242 3.756280 3.756324 2.383289 3.179861 19 O 4.431460 4.595012 3.159745 4.791961 5.291102 11 12 13 14 15 11 C 0.000000 12 C 2.968219 0.000000 13 H 4.048411 1.080201 0.000000 14 H 2.734653 1.079994 1.801251 0.000000 15 H 1.080999 2.736479 3.763374 2.128091 0.000000 16 H 1.080493 4.048641 5.128840 3.762607 1.802944 17 S 4.104621 3.619788 4.016376 4.348981 4.665004 18 O 3.435991 4.055942 4.746449 4.601159 4.240730 19 O 4.527171 3.466875 3.651779 4.080846 4.789574 16 17 18 19 16 H 0.000000 17 S 4.743709 0.000000 18 O 3.796800 1.449165 0.000000 19 O 5.278119 1.421016 2.630915 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 0.126511 -1.315021 1.575484 2 6 0 0.220970 0.051331 1.501016 3 6 0 -0.738719 0.832186 0.691911 4 6 0 -1.433278 0.080815 -0.387039 5 6 0 -1.046673 -1.345311 -0.528850 6 6 0 -0.532607 -2.042663 0.538121 7 1 0 0.648417 -1.873326 2.353065 8 1 0 0.806918 0.613685 2.229500 9 1 0 -1.372404 -1.856202 -1.436377 10 1 0 -0.485956 -3.126961 0.536496 11 6 0 -2.366569 0.617107 -1.186538 12 6 0 -0.970131 2.127985 0.952979 13 1 0 -0.465223 2.675653 1.735259 14 1 0 -1.672779 2.733688 0.399989 15 1 0 -2.698671 1.643146 -1.112306 16 1 0 -2.862923 0.067697 -1.973461 17 16 0 1.627861 0.031031 -0.445622 18 8 0 0.759487 -0.807721 -1.247183 19 8 0 2.052989 1.381164 -0.570905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2936365 1.0816095 0.9249688 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5642770260 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 -0.000138 0.000430 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.792323829711E-02 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020728 -0.000010640 0.000039850 2 6 0.003216258 -0.000010816 0.005099696 3 6 0.000026788 -0.000021594 -0.000024424 4 6 0.000014956 -0.000015424 0.000015771 5 6 0.007949227 0.003991563 0.004496434 6 6 0.000007060 0.000051081 -0.000005723 7 1 0.000006616 0.000004893 -0.000007013 8 1 0.000005286 0.000012810 0.000000479 9 1 0.000002715 -0.000010694 0.000009449 10 1 0.000000130 -0.000022769 0.000003301 11 6 0.000009937 -0.000004795 0.000003727 12 6 -0.000006943 -0.000004848 -0.000000015 13 1 0.000004244 0.000003257 0.000000397 14 1 0.000002406 -0.000000650 -0.000000327 15 1 -0.000002923 0.000002666 -0.000002291 16 1 0.000003233 0.000002458 -0.000002465 17 16 -0.003238678 -0.000014384 -0.005087541 18 8 -0.007981818 -0.003974615 -0.004538359 19 8 0.000002234 0.000022499 -0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.007981818 RMS 0.002185186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009889110 RMS 0.001236493 Search for a local minimum. Step number 15 out of a maximum of 99 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 6 5 7 8 9 10 11 12 13 14 15 DE= -7.56D-08 DEPred=-7.13D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.18D-03 DXMaxT set to 5.55D-01 ITU= 0 0 0 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00306 0.01014 0.01255 0.01491 0.01745 Eigenvalues --- 0.01827 0.02154 0.02404 0.02775 0.02866 Eigenvalues --- 0.02930 0.03051 0.03192 0.03249 0.05540 Eigenvalues --- 0.08103 0.10215 0.13962 0.15437 0.15702 Eigenvalues --- 0.15968 0.15998 0.16010 0.16029 0.16116 Eigenvalues --- 0.19701 0.21804 0.22934 0.24701 0.25798 Eigenvalues --- 0.26268 0.29329 0.32256 0.32991 0.33477 Eigenvalues --- 0.35576 0.35730 0.35787 0.35922 0.35958 Eigenvalues --- 0.36031 0.38497 0.41430 0.46047 0.52350 Eigenvalues --- 0.58728 0.60405 0.63761 0.892491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.31483637D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10346 -0.04541 -0.10150 0.03600 0.00745 Iteration 1 RMS(Cart)= 0.00046628 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59202 0.00002 -0.00001 0.00005 0.00004 2.59206 R2 2.69908 0.00001 0.00002 0.00002 0.00004 2.69912 R3 2.06034 -0.00001 0.00000 -0.00002 -0.00002 2.06032 R4 2.79359 0.00003 0.00001 0.00006 0.00007 2.79366 R5 2.06168 -0.00001 0.00001 -0.00003 -0.00002 2.06166 R6 4.53895 0.00617 0.00000 0.00000 0.00000 4.53895 R7 2.80998 -0.00002 -0.00001 0.00003 0.00002 2.81000 R8 2.53590 0.00000 -0.00001 0.00001 0.00000 2.53590 R9 2.80509 0.00002 0.00001 0.00006 0.00007 2.80516 R10 2.53381 0.00001 0.00000 0.00001 0.00001 2.53382 R11 2.59725 0.00000 0.00002 -0.00001 0.00002 2.59726 R12 2.06207 -0.00001 0.00001 -0.00004 -0.00003 2.06204 R13 3.81108 0.00989 0.00000 0.00000 0.00000 3.81108 R14 2.05092 -0.00002 0.00000 -0.00005 -0.00005 2.05087 R15 2.04279 0.00000 0.00000 -0.00001 -0.00001 2.04278 R16 2.04184 0.00000 0.00000 0.00001 0.00001 2.04185 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.04089 0.00000 0.00000 0.00001 0.00000 2.04090 R19 2.73852 0.00000 -0.00002 -0.00001 -0.00003 2.73850 R20 2.68533 -0.00002 -0.00001 -0.00004 -0.00005 2.68528 A1 2.09420 -0.00001 0.00001 0.00000 0.00001 2.09421 A2 2.11280 0.00001 0.00000 0.00002 0.00002 2.11282 A3 2.06919 0.00000 -0.00001 -0.00002 -0.00003 2.06915 A4 2.10736 0.00002 0.00001 0.00002 0.00003 2.10738 A5 2.11087 -0.00002 0.00000 -0.00004 -0.00005 2.11082 A6 2.02846 0.00000 -0.00002 0.00002 0.00000 2.02846 A7 2.01912 -0.00002 0.00000 -0.00004 -0.00004 2.01908 A8 2.11241 0.00001 0.00001 0.00002 0.00003 2.11244 A9 2.15141 0.00001 -0.00001 0.00002 0.00001 2.15142 A10 2.01876 -0.00001 0.00000 0.00001 0.00001 2.01877 A11 2.15996 0.00001 -0.00001 0.00001 0.00000 2.15997 A12 2.10434 0.00001 0.00001 -0.00002 -0.00001 2.10433 A13 2.10682 0.00004 -0.00001 -0.00007 -0.00008 2.10674 A14 2.03927 -0.00003 -0.00002 -0.00001 -0.00003 2.03924 A15 1.58198 -0.00007 0.00001 0.00017 0.00017 1.58215 A16 2.11734 -0.00001 0.00004 0.00004 0.00008 2.11742 A17 1.64766 -0.00009 0.00002 0.00007 0.00009 1.64775 A18 1.66685 0.00012 -0.00009 -0.00006 -0.00014 1.66671 A19 2.06912 -0.00003 -0.00001 -0.00001 -0.00003 2.06909 A20 2.08315 0.00000 -0.00002 -0.00001 -0.00003 2.08312 A21 2.11979 0.00003 0.00002 0.00003 0.00005 2.11984 A22 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A23 2.15392 0.00000 0.00000 0.00000 0.00000 2.15392 A24 1.97307 0.00000 0.00000 -0.00001 0.00000 1.97307 A25 2.15299 0.00000 0.00000 0.00000 0.00000 2.15299 A26 2.15812 0.00000 0.00000 0.00001 0.00000 2.15812 A27 1.97205 0.00000 0.00000 0.00000 0.00000 1.97205 A28 2.31913 -0.00001 0.00006 0.00006 0.00012 2.31925 A29 2.08740 -0.00036 -0.00001 -0.00007 -0.00008 2.08732 D1 0.40731 0.00003 -0.00005 0.00012 0.00008 0.40739 D2 -3.03205 0.00001 -0.00009 0.00009 0.00000 -3.03206 D3 -2.86291 0.00000 -0.00005 0.00007 0.00001 -2.86290 D4 -0.01909 -0.00002 -0.00010 0.00003 -0.00007 -0.01916 D5 0.01392 -0.00002 0.00001 -0.00020 -0.00018 0.01373 D6 2.99814 -0.00005 -0.00007 -0.00010 -0.00017 2.99796 D7 -3.00223 0.00001 0.00002 -0.00014 -0.00013 -3.00236 D8 -0.01801 -0.00002 -0.00007 -0.00005 -0.00012 -0.01813 D9 -0.38546 -0.00003 0.00010 0.00030 0.00039 -0.38506 D10 2.73333 -0.00001 0.00008 0.00021 0.00029 2.73362 D11 3.04045 -0.00001 0.00014 0.00034 0.00048 3.04093 D12 -0.12395 0.00001 0.00012 0.00025 0.00037 -0.12358 D13 -0.02440 0.00002 -0.00011 -0.00059 -0.00070 -0.02510 D14 3.10099 0.00005 -0.00017 -0.00060 -0.00077 3.10022 D15 3.14057 0.00000 -0.00009 -0.00049 -0.00059 3.13998 D16 -0.01723 0.00003 -0.00016 -0.00050 -0.00066 -0.01789 D17 0.02647 -0.00001 0.00002 -0.00007 -0.00006 0.02641 D18 -3.12392 -0.00001 -0.00002 0.00007 0.00005 -3.12387 D19 -3.13971 0.00001 0.00000 -0.00017 -0.00017 -3.13988 D20 -0.00691 0.00001 -0.00003 -0.00003 -0.00006 -0.00697 D21 0.43476 0.00000 0.00008 0.00054 0.00061 0.43537 D22 -2.91634 0.00004 0.00015 0.00033 0.00048 -2.91586 D23 -1.23215 0.00014 0.00005 0.00035 0.00041 -1.23174 D24 -2.69119 -0.00002 0.00014 0.00055 0.00069 -2.69050 D25 0.24089 0.00002 0.00021 0.00034 0.00055 0.24145 D26 1.92509 0.00012 0.00012 0.00036 0.00048 1.92557 D27 -0.00531 -0.00001 0.00002 0.00004 0.00006 -0.00526 D28 3.13396 -0.00001 0.00003 -0.00001 0.00002 3.13397 D29 3.11932 0.00002 -0.00005 0.00003 -0.00002 3.11929 D30 -0.02460 0.00001 -0.00004 -0.00002 -0.00006 -0.02466 D31 -0.44159 0.00000 -0.00003 -0.00013 -0.00015 -0.44174 D32 2.86083 0.00003 0.00007 -0.00022 -0.00016 2.86067 D33 2.91897 -0.00004 -0.00009 0.00009 0.00000 2.91896 D34 -0.06180 -0.00001 0.00000 0.00000 -0.00001 -0.06181 D35 1.18804 -0.00013 -0.00001 0.00010 0.00009 1.18813 D36 -1.79273 -0.00009 0.00008 0.00001 0.00009 -1.79264 D37 1.01551 0.00003 0.00002 0.00009 0.00011 1.01562 D38 -1.09411 -0.00001 0.00003 0.00014 0.00016 -1.09395 D39 3.05836 0.00000 0.00000 0.00009 0.00009 3.05845 D40 -1.91752 -0.00001 0.00001 -0.00031 -0.00031 -1.91782 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001268 0.001800 YES RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-1.870940D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3716 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4283 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4783 -DE/DX = 0.0 ! ! R5 R(2,8) 1.091 -DE/DX = 0.0 ! ! R6 R(2,17) 2.4019 -DE/DX = 0.0062 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,12) 1.3419 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4844 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3408 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3744 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0912 -DE/DX = 0.0 ! ! R13 R(5,18) 2.0167 -DE/DX = 0.0099 ! ! R14 R(6,10) 1.0853 -DE/DX = 0.0 ! ! R15 R(11,15) 1.081 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0805 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0802 -DE/DX = 0.0 ! ! R18 R(12,14) 1.08 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4492 -DE/DX = 0.0 ! ! R20 R(17,19) 1.421 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.989 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.0546 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.5557 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7426 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.944 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.2222 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.6872 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.0321 -DE/DX = 0.0 ! ! A9 A(4,3,12) 123.2669 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.6666 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7569 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.57 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7118 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.8415 -DE/DX = 0.0 ! ! A15 A(4,5,18) 90.6405 -DE/DX = -0.0001 ! ! A16 A(6,5,9) 121.3149 -DE/DX = 0.0 ! ! A17 A(6,5,18) 94.404 -DE/DX = -0.0001 ! ! A18 A(9,5,18) 95.5037 -DE/DX = 0.0001 ! ! A19 A(1,6,5) 118.5517 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.3556 -DE/DX = 0.0 ! ! A21 A(5,6,10) 121.4551 -DE/DX = 0.0 ! ! A22 A(4,11,15) 123.5405 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.4107 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0486 -DE/DX = 0.0 ! ! A25 A(3,12,13) 123.3572 -DE/DX = 0.0 ! ! A26 A(3,12,14) 123.6512 -DE/DX = 0.0 ! ! A27 A(13,12,14) 112.9899 -DE/DX = 0.0 ! ! A28 A(18,17,19) 132.8763 -DE/DX = 0.0 ! ! A29 A(5,18,17) 119.599 -DE/DX = -0.0004 ! ! D1 D(6,1,2,3) 23.3374 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -173.7237 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -164.0329 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.094 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.7974 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 171.7805 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -172.0151 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -1.032 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -22.085 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 156.6082 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 174.205 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -7.1017 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.398 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.6735 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 179.9412 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.9873 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) 1.5166 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) -178.9875 -DE/DX = 0.0 ! ! D19 D(4,3,12,13) -179.8919 -DE/DX = 0.0 ! ! D20 D(4,3,12,14) -0.396 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 24.9097 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -167.0942 -DE/DX = 0.0 ! ! D23 D(3,4,5,18) -70.597 -DE/DX = 0.0001 ! ! D24 D(11,4,5,6) -154.1938 -DE/DX = 0.0 ! ! D25 D(11,4,5,9) 13.8023 -DE/DX = 0.0 ! ! D26 D(11,4,5,18) 110.2995 -DE/DX = 0.0001 ! ! D27 D(3,4,11,15) -0.3044 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 179.5626 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 178.7237 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) -1.4093 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -25.301 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 163.9135 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 167.2444 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -3.541 -DE/DX = 0.0 ! ! D35 D(18,5,6,1) 68.0694 -DE/DX = -0.0001 ! ! D36 D(18,5,6,10) -102.716 -DE/DX = -0.0001 ! ! D37 D(4,5,18,17) 58.1844 -DE/DX = 0.0 ! ! D38 D(6,5,18,17) -62.6878 -DE/DX = 0.0 ! ! D39 D(9,5,18,17) 175.2313 -DE/DX = 0.0 ! ! D40 D(19,17,18,5) -109.8657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478455 0.957645 1.640778 2 6 0 -0.264143 -0.371989 1.380915 3 6 0 0.879041 -0.804800 0.549534 4 6 0 1.435778 0.225136 -0.367191 5 6 0 0.748979 1.540955 -0.348859 6 6 0 0.047217 1.951086 0.759434 7 1 0 -1.144450 1.273482 2.444159 8 1 0 -0.741798 -1.145554 1.983997 9 1 0 0.992338 2.235030 -1.154930 10 1 0 -0.238683 2.989024 0.896636 11 6 0 2.498578 0.021602 -1.158941 12 6 0 1.380577 -2.045041 0.654725 13 1 0 0.976272 -2.794864 1.318908 14 1 0 2.223403 -2.400453 0.080517 15 1 0 3.046468 -0.909542 -1.195618 16 1 0 2.894366 0.771950 -1.828115 17 16 0 -1.554638 -0.372186 -0.644864 18 8 0 -0.860007 0.739305 -1.263048 19 8 0 -1.663829 -1.749453 -0.977279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371636 0.000000 3 C 2.477866 1.478306 0.000000 4 C 2.869285 2.510410 1.486979 0.000000 5 C 2.409460 2.770900 2.515271 1.484388 0.000000 6 C 1.428294 2.424842 2.886329 2.485214 1.374405 7 H 1.090286 2.147791 3.464589 3.957309 3.384903 8 H 2.147230 1.090993 2.191099 3.485500 3.857714 9 H 3.407482 3.847831 3.486919 2.203826 1.091199 10 H 2.176635 3.395818 3.970250 3.469893 2.150265 11 C 4.192533 3.773382 2.494941 1.340835 2.454743 12 C 3.666665 2.455924 1.341940 2.490193 3.776965 13 H 4.037469 2.722646 2.135824 3.489193 4.651068 14 H 4.583806 3.463176 2.138550 2.777501 4.230010 15 H 4.894550 4.229377 2.784648 2.137313 3.464158 16 H 4.841862 4.645713 3.492978 2.135600 2.717030 17 S 2.854958 2.401907 2.745275 3.062104 3.009050 18 O 2.936914 2.929261 2.948560 2.517451 2.016736 19 O 3.948128 3.068812 3.112830 3.725422 4.128358 6 7 8 9 10 6 C 0.000000 7 H 2.171985 0.000000 8 H 3.422174 2.495118 0.000000 9 H 2.153757 4.294635 4.928330 0.000000 10 H 1.085302 2.481598 4.304674 2.508554 0.000000 11 C 3.662273 5.274580 4.662655 2.677319 4.530297 12 C 4.214006 4.537669 2.660924 4.663110 5.293613 13 H 4.868285 4.723886 2.472718 5.605352 5.925183 14 H 4.912494 5.516071 3.740377 4.952732 5.981169 15 H 4.582677 5.964677 4.951425 3.756254 5.510768 16 H 4.023932 5.900501 5.606310 2.492286 4.706983 17 S 3.152076 3.523995 2.858271 3.680331 3.925009 18 O 2.526242 3.756280 3.756324 2.383289 3.179861 19 O 4.431460 4.595012 3.159745 4.791961 5.291102 11 12 13 14 15 11 C 0.000000 12 C 2.968219 0.000000 13 H 4.048411 1.080201 0.000000 14 H 2.734653 1.079994 1.801251 0.000000 15 H 1.080999 2.736479 3.763374 2.128091 0.000000 16 H 1.080493 4.048641 5.128840 3.762607 1.802944 17 S 4.104621 3.619788 4.016376 4.348981 4.665004 18 O 3.435991 4.055942 4.746449 4.601159 4.240730 19 O 4.527171 3.466875 3.651779 4.080846 4.789574 16 17 18 19 16 H 0.000000 17 S 4.743709 0.000000 18 O 3.796800 1.449165 0.000000 19 O 5.278119 1.421016 2.630915 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 0.126511 -1.315021 1.575484 2 6 0 0.220970 0.051331 1.501016 3 6 0 -0.738719 0.832186 0.691911 4 6 0 -1.433278 0.080815 -0.387039 5 6 0 -1.046673 -1.345311 -0.528850 6 6 0 -0.532607 -2.042663 0.538121 7 1 0 0.648417 -1.873326 2.353065 8 1 0 0.806918 0.613685 2.229500 9 1 0 -1.372404 -1.856202 -1.436377 10 1 0 -0.485956 -3.126961 0.536496 11 6 0 -2.366569 0.617107 -1.186538 12 6 0 -0.970131 2.127985 0.952979 13 1 0 -0.465223 2.675653 1.735259 14 1 0 -1.672779 2.733688 0.399989 15 1 0 -2.698671 1.643146 -1.112306 16 1 0 -2.862923 0.067697 -1.973461 17 16 0 1.627861 0.031031 -0.445622 18 8 0 0.759487 -0.807721 -1.247183 19 8 0 2.052989 1.381164 -0.570905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2936365 1.0816095 0.9249688 ********************************************************************** 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 -- -1.17251 -1.10813 -1.07949 -1.01417 -0.99048 Alpha occ. eigenvalues -- -0.90063 -0.84474 -0.77015 -0.74309 -0.71730 Alpha occ. eigenvalues -- -0.63218 -0.60632 -0.59807 -0.58265 -0.54400 Alpha occ. eigenvalues -- -0.53871 -0.52619 -0.52193 -0.50943 -0.48982 Alpha occ. eigenvalues -- -0.47348 -0.45273 -0.44137 -0.43353 -0.42685 Alpha occ. eigenvalues -- -0.40170 -0.37320 -0.34720 -0.31128 Alpha virt. eigenvalues -- -0.03060 -0.01300 0.02264 0.02990 0.04365 Alpha virt. eigenvalues -- 0.08708 0.10589 0.13675 0.13879 0.15273 Alpha virt. eigenvalues -- 0.16596 0.17869 0.19104 0.19710 0.20801 Alpha virt. eigenvalues -- 0.21256 0.21370 0.21603 0.21997 0.22408 Alpha virt. eigenvalues -- 0.22714 0.22793 0.23812 0.28703 0.29642 Alpha virt. eigenvalues -- 0.30122 0.30917 0.33767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.030790 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.305846 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.944876 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.000184 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.934739 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.304508 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 0.861626 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834663 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854424 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.837150 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330948 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.350833 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 0.839604 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840624 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840155 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842641 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.837110 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.605767 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 6.603511 Mulliken charges: 1 1 C -0.030790 2 C -0.305846 3 C 0.055124 4 C -0.000184 5 C 0.065261 6 C -0.304508 7 H 0.138374 8 H 0.165337 9 H 0.145576 10 H 0.162850 11 C -0.330948 12 C -0.350833 13 H 0.160396 14 H 0.159376 15 H 0.159845 16 H 0.157359 17 S 1.162890 18 O -0.605767 19 O -0.603511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107584 2 C -0.140509 3 C 0.055124 4 C -0.000184 5 C 0.210837 6 C -0.141659 11 C -0.013744 12 C -0.031061 17 S 1.162890 18 O -0.605767 19 O -0.603511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5407 Y= -0.8983 Z= 1.4895 Tot= 1.8215 N-N= 3.485642770260D+02 E-N=-6.254660084367D+02 KE=-3.454403603285D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|KK3015|22-Feb-20 18|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral =grid=ultrafine||Title Card Required||0,1|C,-0.4784548387,0.9576453759 ,1.6407783997|C,-0.2641430791,-0.3719889026,1.3809145665|C,0.879040763 1,-0.804799868,0.5495339067|C,1.4357777145,0.2251355359,-0.3671906593| C,0.7489791808,1.5409547788,-0.3488585553|C,0.0472168644,1.9510856607, 0.7594338295|H,-1.1444504188,1.2734820388,2.4441594217|H,-0.7417981944 ,-1.1455540748,1.9839966952|H,0.9923381975,2.2350301288,-1.154930226|H ,-0.2386832421,2.9890241382,0.8966359668|C,2.4985784867,0.0216023848,- 1.1589406406|C,1.3805773119,-2.0450413462,0.6547251904|H,0.9762724699, -2.7948641424,1.3189077382|H,2.2234029389,-2.4004527079,0.0805168976|H ,3.046467791,-0.9095424786,-1.195618053|H,2.8943662333,0.7719503286,-1 .8281154795|S,-1.5546383315,-0.3721863917,-0.6448636188|O,-0.860007368 9,0.7393054089,-1.2630482863|O,-1.6638289584,-1.7494531973,-0.97727883 35||Version=EM64W-G09RevD.01|State=1-A|HF=0.0079232|RMSD=4.993e-009|RM SF=2.185e-003|Dipole=0.1034008,0.3024208,0.6414285|PG=C01 [X(C8H8O2S1) ]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:26:27 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4784548387,0.9576453759,1.6407783997 C,0,-0.2641430791,-0.3719889026,1.3809145665 C,0,0.8790407631,-0.804799868,0.5495339067 C,0,1.4357777145,0.2251355359,-0.3671906593 C,0,0.7489791808,1.5409547788,-0.3488585553 C,0,0.0472168644,1.9510856607,0.7594338295 H,0,-1.1444504188,1.2734820388,2.4441594217 H,0,-0.7417981944,-1.1455540748,1.9839966952 H,0,0.9923381975,2.2350301288,-1.154930226 H,0,-0.2386832421,2.9890241382,0.8966359668 C,0,2.4985784867,0.0216023848,-1.1589406406 C,0,1.3805773119,-2.0450413462,0.6547251904 H,0,0.9762724699,-2.7948641424,1.3189077382 H,0,2.2234029389,-2.4004527079,0.0805168976 H,0,3.046467791,-0.9095424786,-1.195618053 H,0,2.8943662333,0.7719503286,-1.8281154795 S,0,-1.5546383315,-0.3721863917,-0.6448636188 O,0,-0.8600073689,0.7393054089,-1.2630482863 O,0,-1.6638289584,-1.7494531973,-0.9772788335 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3716 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4283 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4783 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.091 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.4019 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.3419 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4844 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3408 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3744 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0912 calculate D2E/DX2 analytically ! ! R13 R(5,18) 2.0167 frozen, calculate D2E/DX2 analyt! ! R14 R(6,10) 1.0853 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.081 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.08 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4492 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.421 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.989 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.0546 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.5557 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7426 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.944 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.2222 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.6872 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.0321 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 123.2669 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.6666 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7569 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.57 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7118 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.8415 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 90.6405 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 121.3149 calculate D2E/DX2 analytically ! ! A17 A(6,5,18) 94.404 calculate D2E/DX2 analytically ! ! A18 A(9,5,18) 95.5037 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.5517 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 119.3556 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 121.4551 calculate D2E/DX2 analytically ! ! A22 A(4,11,15) 123.5405 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.4107 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0486 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 123.3572 calculate D2E/DX2 analytically ! ! A26 A(3,12,14) 123.6512 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 112.9899 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.8763 calculate D2E/DX2 analytically ! ! A29 A(5,18,17) 119.599 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 23.3374 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -173.7237 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -164.0329 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -1.094 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.7974 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 171.7805 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -172.0151 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -1.032 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -22.085 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 156.6082 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 174.205 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -7.1017 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.398 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.6735 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 179.9412 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.9873 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) 1.5166 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,14) -178.9875 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,13) -179.8919 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,14) -0.396 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 24.9097 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -167.0942 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,18) -70.597 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -154.1938 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,9) 13.8023 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,18) 110.2995 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) -0.3044 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 179.5626 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 178.7237 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) -1.4093 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -25.301 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 163.9135 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 167.2444 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -3.541 calculate D2E/DX2 analytically ! ! D35 D(18,5,6,1) 68.0694 calculate D2E/DX2 analytically ! ! D36 D(18,5,6,10) -102.716 calculate D2E/DX2 analytically ! ! D37 D(4,5,18,17) 58.1844 calculate D2E/DX2 analytically ! ! D38 D(6,5,18,17) -62.6878 calculate D2E/DX2 analytically ! ! D39 D(9,5,18,17) 175.2313 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,5) -109.8657 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 -0.478455 0.957645 1.640778 2 6 0 -0.264143 -0.371989 1.380915 3 6 0 0.879041 -0.804800 0.549534 4 6 0 1.435778 0.225136 -0.367191 5 6 0 0.748979 1.540955 -0.348859 6 6 0 0.047217 1.951086 0.759434 7 1 0 -1.144450 1.273482 2.444159 8 1 0 -0.741798 -1.145554 1.983997 9 1 0 0.992338 2.235030 -1.154930 10 1 0 -0.238683 2.989024 0.896636 11 6 0 2.498578 0.021602 -1.158941 12 6 0 1.380577 -2.045041 0.654725 13 1 0 0.976272 -2.794864 1.318908 14 1 0 2.223403 -2.400453 0.080517 15 1 0 3.046468 -0.909542 -1.195618 16 1 0 2.894366 0.771950 -1.828115 17 16 0 -1.554638 -0.372186 -0.644864 18 8 0 -0.860007 0.739305 -1.263048 19 8 0 -1.663829 -1.749453 -0.977279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371636 0.000000 3 C 2.477866 1.478306 0.000000 4 C 2.869285 2.510410 1.486979 0.000000 5 C 2.409460 2.770900 2.515271 1.484388 0.000000 6 C 1.428294 2.424842 2.886329 2.485214 1.374405 7 H 1.090286 2.147791 3.464589 3.957309 3.384903 8 H 2.147230 1.090993 2.191099 3.485500 3.857714 9 H 3.407482 3.847831 3.486919 2.203826 1.091199 10 H 2.176635 3.395818 3.970250 3.469893 2.150265 11 C 4.192533 3.773382 2.494941 1.340835 2.454743 12 C 3.666665 2.455924 1.341940 2.490193 3.776965 13 H 4.037469 2.722646 2.135824 3.489193 4.651068 14 H 4.583806 3.463176 2.138550 2.777501 4.230010 15 H 4.894550 4.229377 2.784648 2.137313 3.464158 16 H 4.841862 4.645713 3.492978 2.135600 2.717030 17 S 2.854958 2.401907 2.745275 3.062104 3.009050 18 O 2.936914 2.929261 2.948560 2.517451 2.016736 19 O 3.948128 3.068812 3.112830 3.725422 4.128358 6 7 8 9 10 6 C 0.000000 7 H 2.171985 0.000000 8 H 3.422174 2.495118 0.000000 9 H 2.153757 4.294635 4.928330 0.000000 10 H 1.085302 2.481598 4.304674 2.508554 0.000000 11 C 3.662273 5.274580 4.662655 2.677319 4.530297 12 C 4.214006 4.537669 2.660924 4.663110 5.293613 13 H 4.868285 4.723886 2.472718 5.605352 5.925183 14 H 4.912494 5.516071 3.740377 4.952732 5.981169 15 H 4.582677 5.964677 4.951425 3.756254 5.510768 16 H 4.023932 5.900501 5.606310 2.492286 4.706983 17 S 3.152076 3.523995 2.858271 3.680331 3.925009 18 O 2.526242 3.756280 3.756324 2.383289 3.179861 19 O 4.431460 4.595012 3.159745 4.791961 5.291102 11 12 13 14 15 11 C 0.000000 12 C 2.968219 0.000000 13 H 4.048411 1.080201 0.000000 14 H 2.734653 1.079994 1.801251 0.000000 15 H 1.080999 2.736479 3.763374 2.128091 0.000000 16 H 1.080493 4.048641 5.128840 3.762607 1.802944 17 S 4.104621 3.619788 4.016376 4.348981 4.665004 18 O 3.435991 4.055942 4.746449 4.601159 4.240730 19 O 4.527171 3.466875 3.651779 4.080846 4.789574 16 17 18 19 16 H 0.000000 17 S 4.743709 0.000000 18 O 3.796800 1.449165 0.000000 19 O 5.278119 1.421016 2.630915 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 0.126511 -1.315021 1.575484 2 6 0 0.220970 0.051331 1.501016 3 6 0 -0.738719 0.832186 0.691911 4 6 0 -1.433278 0.080815 -0.387039 5 6 0 -1.046673 -1.345311 -0.528850 6 6 0 -0.532607 -2.042663 0.538121 7 1 0 0.648417 -1.873326 2.353065 8 1 0 0.806918 0.613685 2.229500 9 1 0 -1.372404 -1.856202 -1.436377 10 1 0 -0.485956 -3.126961 0.536496 11 6 0 -2.366569 0.617107 -1.186538 12 6 0 -0.970131 2.127985 0.952979 13 1 0 -0.465223 2.675653 1.735259 14 1 0 -1.672779 2.733688 0.399989 15 1 0 -2.698671 1.643146 -1.112306 16 1 0 -2.862923 0.067697 -1.973461 17 16 0 1.627861 0.031031 -0.445622 18 8 0 0.759487 -0.807721 -1.247183 19 8 0 2.052989 1.381164 -0.570905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2936365 1.0816095 0.9249688 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5642770260 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)\Exo\Xylylene-SO2_v2_Opt_Freq_Minimise_2.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) = 0.792323829626E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0002 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=2.95D-01 Max=3.11D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.17D-02 Max=1.14D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.46D-02 Max=2.68D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.82D-03 Max=6.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.06D-03 Max=1.96D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.30D-04 Max=4.99D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.79D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.57D-05 Max=4.96D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.12D-05 Max=1.14D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=2.89D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.44D-07 Max=4.46D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.04D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.80D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.34D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 102.04 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 -- -1.17251 -1.10813 -1.07949 -1.01417 -0.99048 Alpha occ. eigenvalues -- -0.90063 -0.84474 -0.77015 -0.74309 -0.71730 Alpha occ. eigenvalues -- -0.63218 -0.60632 -0.59807 -0.58265 -0.54400 Alpha occ. eigenvalues -- -0.53871 -0.52619 -0.52193 -0.50943 -0.48982 Alpha occ. eigenvalues -- -0.47348 -0.45273 -0.44137 -0.43353 -0.42685 Alpha occ. eigenvalues -- -0.40170 -0.37320 -0.34720 -0.31128 Alpha virt. eigenvalues -- -0.03060 -0.01300 0.02264 0.02990 0.04365 Alpha virt. eigenvalues -- 0.08708 0.10589 0.13675 0.13879 0.15273 Alpha virt. eigenvalues -- 0.16596 0.17869 0.19104 0.19710 0.20801 Alpha virt. eigenvalues -- 0.21256 0.21370 0.21603 0.21997 0.22408 Alpha virt. eigenvalues -- 0.22714 0.22793 0.23812 0.28703 0.29642 Alpha virt. eigenvalues -- 0.30122 0.30917 0.33767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.030790 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.305846 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.944876 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.000184 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.934739 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.304508 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 0.861626 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834663 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854424 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.837150 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330948 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.350833 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 0.839604 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840624 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840155 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842641 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.837110 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.605767 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 6.603511 Mulliken charges: 1 1 C -0.030790 2 C -0.305846 3 C 0.055124 4 C -0.000184 5 C 0.065261 6 C -0.304508 7 H 0.138374 8 H 0.165337 9 H 0.145576 10 H 0.162850 11 C -0.330948 12 C -0.350833 13 H 0.160396 14 H 0.159376 15 H 0.159845 16 H 0.157359 17 S 1.162890 18 O -0.605767 19 O -0.603511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107584 2 C -0.140509 3 C 0.055124 4 C -0.000184 5 C 0.210837 6 C -0.141659 11 C -0.013744 12 C -0.031061 17 S 1.162890 18 O -0.605767 19 O -0.603511 APT charges: 1 1 C 0.220280 2 C -0.508017 3 C 0.092353 4 C -0.000970 5 C 0.219981 6 C -0.662354 7 H 0.159437 8 H 0.181663 9 H 0.153715 10 H 0.209622 11 C -0.401382 12 C -0.428783 13 H 0.214302 14 H 0.160243 15 H 0.162787 16 H 0.215275 17 S 1.189237 18 O -0.523157 19 O -0.654227 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.379717 2 C -0.326355 3 C 0.092353 4 C -0.000970 5 C 0.373696 6 C -0.452731 11 C -0.023320 12 C -0.054238 17 S 1.189237 18 O -0.523157 19 O -0.654227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5407 Y= -0.8983 Z= 1.4895 Tot= 1.8215 N-N= 3.485642770260D+02 E-N=-6.254660084542D+02 KE=-3.454403603430D+01 Exact polarizability: 87.886 10.471 129.955 26.141 5.239 88.275 Approx polarizability: 66.016 17.441 121.406 23.652 5.027 70.969 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 --- -267.4990 -34.0909 -31.7481 -10.8221 -0.0019 0.0082 Low frequencies --- 0.0195 48.0879 87.5108 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.0125430 14.1026581 46.4567172 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 -- -267.4982 47.5320 87.3426 Red. masses -- 7.7623 4.1513 6.5451 Frc consts -- 0.3273 0.0055 0.0294 IR Inten -- 17.1023 0.2945 1.9655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.05 0.04 0.01 0.03 -0.10 -0.11 0.02 2 6 0.24 0.03 -0.25 0.05 0.01 0.01 -0.04 -0.11 0.07 3 6 0.05 0.03 -0.04 -0.01 0.00 0.07 0.10 -0.03 -0.01 4 6 0.06 0.05 -0.05 0.08 0.03 -0.02 0.05 0.00 0.00 5 6 0.40 0.13 -0.22 -0.02 0.00 0.06 0.00 -0.01 -0.04 6 6 0.05 0.03 0.02 -0.03 0.01 0.06 -0.06 -0.06 -0.04 7 1 -0.16 0.05 0.10 0.07 0.01 0.00 -0.17 -0.16 0.04 8 1 0.21 0.00 -0.20 0.08 0.01 -0.02 -0.07 -0.17 0.14 9 1 0.43 0.10 -0.22 -0.07 -0.02 0.08 0.02 0.04 -0.07 10 1 -0.19 0.02 0.04 -0.08 0.01 0.09 -0.09 -0.06 -0.08 11 6 -0.03 -0.03 0.02 0.27 0.12 -0.18 0.04 0.04 0.04 12 6 -0.02 0.00 0.04 -0.15 -0.06 0.21 0.32 0.03 -0.13 13 1 0.01 0.00 0.02 -0.22 -0.09 0.28 0.37 0.01 -0.16 14 1 -0.09 -0.02 0.11 -0.22 -0.08 0.28 0.46 0.11 -0.23 15 1 -0.17 -0.08 0.12 0.37 0.16 -0.27 0.06 0.05 0.08 16 1 0.02 -0.03 -0.01 0.33 0.15 -0.25 0.00 0.07 0.04 17 16 -0.09 -0.03 0.12 -0.02 -0.01 -0.04 -0.02 0.07 0.05 18 8 -0.30 -0.08 0.18 0.01 -0.10 0.02 0.12 -0.12 0.10 19 8 -0.07 -0.03 -0.01 -0.14 0.02 -0.14 -0.37 0.17 -0.11 4 5 6 A A A Frequencies -- 128.3430 149.0170 203.1065 Red. masses -- 7.2043 10.7550 5.2859 Frc consts -- 0.0699 0.1407 0.1285 IR Inten -- 3.9351 0.8012 6.2463 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.05 0.13 0.14 -0.10 -0.07 0.03 0.12 2 6 0.07 -0.01 0.00 0.08 0.14 -0.11 -0.20 0.03 0.26 3 6 0.07 -0.03 -0.02 -0.01 0.10 -0.05 -0.04 0.05 0.11 4 6 0.04 -0.06 0.02 -0.03 0.08 -0.02 0.10 0.04 0.03 5 6 -0.02 -0.09 0.11 -0.04 0.08 -0.01 0.25 0.08 -0.08 6 6 0.06 -0.05 0.10 0.05 0.12 -0.04 0.19 0.04 -0.06 7 1 0.13 0.02 0.05 0.22 0.16 -0.15 -0.17 0.01 0.17 8 1 0.09 0.02 -0.03 0.13 0.18 -0.18 -0.31 0.01 0.35 9 1 -0.10 -0.14 0.17 -0.07 0.07 0.01 0.32 0.11 -0.12 10 1 0.05 -0.05 0.14 0.09 0.12 -0.03 0.31 0.05 -0.15 11 6 0.21 -0.02 -0.15 -0.14 0.04 0.09 0.05 -0.01 0.05 12 6 0.17 0.01 -0.14 -0.12 0.07 0.03 -0.01 0.08 0.01 13 1 0.24 0.05 -0.21 -0.11 0.08 0.02 -0.12 0.08 0.08 14 1 0.20 0.01 -0.18 -0.20 0.03 0.10 0.13 0.10 -0.15 15 1 0.32 0.03 -0.29 -0.17 0.03 0.12 -0.10 -0.07 0.15 16 1 0.25 -0.03 -0.16 -0.20 0.02 0.14 0.15 -0.01 -0.01 17 16 -0.14 0.00 -0.07 0.15 -0.23 -0.04 -0.08 -0.07 -0.06 18 8 -0.23 0.17 -0.15 0.17 -0.17 -0.11 0.00 -0.04 -0.18 19 8 -0.10 0.02 0.34 -0.41 0.00 0.35 -0.04 -0.09 -0.04 7 8 9 A A A Frequencies -- 239.0930 269.0998 308.7214 Red. masses -- 4.3274 15.7241 12.3958 Frc consts -- 0.1458 0.6709 0.6961 IR Inten -- 6.5313 29.8070 92.9749 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.01 -0.15 0.13 0.03 -0.09 -0.02 0.06 0.04 2 6 -0.05 0.02 0.02 0.07 0.04 -0.07 0.17 0.04 -0.13 3 6 -0.10 0.00 0.05 0.04 0.03 -0.04 0.14 0.03 -0.12 4 6 -0.11 0.00 0.06 0.05 0.02 -0.03 0.08 0.00 -0.07 5 6 -0.09 0.01 0.02 -0.04 -0.01 -0.02 -0.08 -0.05 0.04 6 6 0.21 -0.01 -0.14 0.03 0.03 -0.04 -0.05 0.04 0.05 7 1 0.44 0.00 -0.29 0.23 0.03 -0.17 -0.13 0.07 0.12 8 1 -0.15 0.04 0.09 0.12 0.04 -0.10 0.21 0.06 -0.16 9 1 -0.21 0.02 0.06 -0.14 -0.02 0.03 -0.06 -0.07 0.06 10 1 0.41 0.00 -0.27 0.04 0.02 -0.02 -0.08 0.03 0.14 11 6 0.03 0.09 -0.05 -0.02 0.07 0.08 -0.04 -0.08 0.02 12 6 0.02 0.05 -0.09 0.01 0.02 0.01 0.04 -0.04 0.11 13 1 0.08 0.11 -0.17 0.01 0.00 0.03 0.06 -0.12 0.16 14 1 0.05 0.05 -0.15 -0.01 0.03 0.05 -0.06 0.00 0.27 15 1 0.12 0.13 -0.08 0.01 0.08 0.16 -0.01 -0.07 -0.06 16 1 0.07 0.15 -0.12 -0.12 0.12 0.11 -0.16 -0.17 0.16 17 16 -0.04 -0.05 0.14 -0.40 0.19 -0.07 -0.18 -0.05 0.32 18 8 -0.05 0.00 0.08 0.33 -0.54 0.02 0.25 0.21 -0.46 19 8 -0.02 -0.07 -0.09 0.25 -0.03 0.26 -0.07 -0.10 -0.19 10 11 12 A A A Frequencies -- 330.0819 397.3204 421.9124 Red. masses -- 2.5686 2.4919 2.8327 Frc consts -- 0.1649 0.2318 0.2971 IR Inten -- 0.9858 0.6825 0.8977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 -0.08 0.06 0.12 0.05 0.00 -0.03 2 6 0.05 -0.01 0.02 -0.01 0.04 -0.05 -0.06 0.00 0.09 3 6 0.06 -0.05 -0.01 -0.02 -0.05 -0.13 0.18 0.05 -0.14 4 6 0.05 -0.05 -0.01 -0.10 -0.06 -0.07 0.17 0.06 -0.15 5 6 0.01 -0.05 -0.01 -0.01 -0.06 0.01 -0.08 -0.03 0.01 6 6 -0.01 -0.02 0.02 0.17 0.02 -0.01 0.04 0.00 -0.04 7 1 -0.06 -0.02 0.06 -0.30 0.13 0.31 0.07 -0.02 -0.06 8 1 0.04 -0.01 0.01 -0.07 0.11 -0.06 -0.20 -0.01 0.22 9 1 0.02 -0.05 -0.01 0.03 -0.12 0.04 -0.25 -0.07 0.10 10 1 -0.03 -0.02 0.05 0.45 0.03 -0.09 0.05 0.00 -0.04 11 6 0.05 0.19 0.15 -0.04 0.12 -0.02 -0.04 -0.04 0.03 12 6 -0.16 -0.06 -0.18 0.07 -0.08 0.08 -0.03 -0.02 0.05 13 1 -0.32 0.15 -0.22 0.24 -0.25 0.09 -0.39 -0.15 0.38 14 1 -0.23 -0.26 -0.33 0.03 0.06 0.30 0.15 0.05 -0.11 15 1 0.24 0.24 0.36 0.19 0.20 0.05 0.09 0.01 -0.13 16 1 -0.12 0.41 0.12 -0.21 0.26 0.00 -0.36 -0.20 0.34 17 16 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 18 8 0.00 0.02 -0.02 -0.01 -0.01 0.03 -0.08 0.02 0.08 19 8 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 447.5222 480.5412 548.8151 Red. masses -- 2.5119 4.2974 3.4273 Frc consts -- 0.2964 0.5847 0.6082 IR Inten -- 6.1641 0.7396 0.4769 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.02 0.00 0.06 -0.07 0.16 -0.04 0.17 -0.07 2 6 -0.08 0.02 0.06 0.15 -0.08 0.13 0.08 0.14 0.16 3 6 -0.10 -0.10 -0.02 0.11 -0.15 0.04 0.05 -0.07 0.03 4 6 0.00 -0.02 -0.14 -0.11 0.15 -0.03 0.06 -0.10 0.01 5 6 0.09 0.00 -0.03 -0.05 0.20 0.02 -0.11 -0.09 -0.18 6 6 -0.09 0.07 0.12 0.04 0.19 -0.02 -0.05 0.14 -0.10 7 1 0.41 0.01 -0.18 -0.11 -0.20 0.16 -0.12 0.03 -0.10 8 1 -0.11 0.11 0.01 0.13 -0.03 0.08 0.02 0.13 0.19 9 1 0.15 -0.11 0.01 -0.05 0.14 0.05 -0.19 -0.11 -0.13 10 1 -0.36 0.06 0.29 0.08 0.19 -0.22 -0.01 0.14 0.08 11 6 -0.07 0.08 -0.02 -0.12 0.00 -0.14 0.07 -0.07 0.04 12 6 0.07 -0.08 0.01 -0.02 -0.17 -0.09 0.04 -0.08 0.02 13 1 0.02 -0.25 0.16 -0.11 0.04 -0.19 0.31 0.01 -0.22 14 1 0.30 0.11 -0.07 -0.13 -0.38 -0.19 -0.22 -0.18 0.25 15 1 -0.15 0.03 0.27 -0.27 -0.04 -0.34 -0.20 -0.18 0.30 16 1 -0.03 0.25 -0.15 0.01 -0.20 -0.09 0.34 0.05 -0.21 17 16 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 18 8 0.00 0.01 -0.02 0.01 -0.02 0.00 -0.03 0.01 0.05 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 596.0526 599.2474 715.3850 Red. masses -- 1.2126 1.3018 3.2165 Frc consts -- 0.2538 0.2754 0.9699 IR Inten -- 2.1486 9.0344 4.0077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 0.00 -0.04 0.03 0.02 0.03 -0.07 2 6 0.06 0.02 -0.03 -0.02 -0.04 -0.04 -0.02 0.03 0.06 3 6 -0.04 -0.02 0.05 0.02 0.03 -0.04 0.22 0.05 -0.19 4 6 -0.01 -0.02 0.03 0.05 0.05 -0.05 -0.22 -0.06 0.18 5 6 -0.05 -0.02 -0.02 -0.03 0.00 0.07 0.06 0.02 0.02 6 6 0.02 0.02 -0.02 0.04 -0.04 0.01 -0.05 -0.05 0.03 7 1 -0.08 0.02 0.03 -0.06 0.00 0.10 0.07 0.02 -0.10 8 1 0.20 0.03 -0.15 -0.06 -0.04 0.00 -0.28 -0.02 0.31 9 1 -0.04 -0.01 -0.02 -0.20 -0.04 0.15 0.39 0.14 -0.17 10 1 0.13 0.03 -0.05 0.03 -0.04 -0.03 -0.05 -0.04 0.04 11 6 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 0.02 -0.03 12 6 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 -0.03 0.01 13 1 -0.44 -0.16 0.39 0.02 0.04 -0.03 -0.30 -0.14 0.28 14 1 0.50 0.16 -0.45 -0.09 0.00 0.06 0.04 -0.02 -0.03 15 1 -0.09 -0.05 0.09 -0.52 -0.18 0.44 -0.08 -0.01 0.02 16 1 0.14 0.03 -0.10 0.43 0.18 -0.40 0.32 0.13 -0.30 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 0.01 0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 786.1223 821.8471 840.2518 Red. masses -- 1.2127 5.3729 3.1496 Frc consts -- 0.4416 2.1381 1.3102 IR Inten -- 103.4890 0.5353 0.5555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.14 -0.17 0.24 -0.03 0.04 -0.03 2 6 -0.02 -0.01 0.03 -0.11 -0.17 -0.09 -0.12 0.02 -0.13 3 6 0.02 0.02 -0.01 0.02 0.12 -0.12 -0.05 -0.11 -0.10 4 6 0.02 0.00 -0.04 -0.03 -0.14 0.10 0.10 0.04 0.11 5 6 -0.02 -0.02 0.02 -0.07 -0.02 -0.19 0.00 0.17 0.09 6 6 -0.06 -0.01 0.02 0.00 0.32 -0.02 -0.04 0.05 0.01 7 1 0.38 -0.04 -0.28 0.18 -0.26 0.10 0.14 0.15 -0.07 8 1 0.34 0.01 -0.28 0.03 -0.03 -0.29 -0.26 0.13 -0.10 9 1 0.42 0.07 -0.19 -0.16 -0.15 -0.07 -0.11 0.26 0.07 10 1 0.51 0.01 -0.26 -0.17 0.28 -0.08 0.15 0.07 -0.26 11 6 0.00 0.00 -0.01 0.10 -0.09 0.06 0.13 -0.02 0.13 12 6 0.00 0.01 0.00 -0.05 0.13 0.00 -0.01 -0.17 -0.08 13 1 0.02 0.03 -0.03 -0.04 -0.02 0.11 0.19 -0.45 0.01 14 1 -0.08 -0.03 0.06 -0.05 0.27 0.16 0.06 0.04 0.09 15 1 -0.07 -0.03 0.07 0.27 -0.03 0.16 -0.03 -0.08 -0.05 16 1 0.01 0.02 -0.03 0.09 0.07 -0.03 0.29 -0.30 0.21 17 16 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.03 0.04 0.00 0.01 0.02 -0.01 -0.01 0.00 19 8 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 891.5234 912.8893 946.5998 Red. masses -- 2.3629 1.6307 1.5961 Frc consts -- 1.1065 0.8007 0.8426 IR Inten -- 4.9927 1.5418 6.9436 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.09 0.02 0.03 0.02 0.00 0.04 2 6 -0.05 0.00 0.02 -0.06 0.01 0.07 -0.02 -0.01 -0.03 3 6 0.00 -0.01 -0.03 0.04 0.00 -0.03 0.00 0.00 0.00 4 6 -0.01 0.02 0.03 -0.03 0.00 0.02 0.01 0.04 0.00 5 6 0.01 0.02 0.02 0.06 0.01 -0.02 -0.05 -0.12 -0.07 6 6 0.10 -0.04 -0.08 0.06 -0.03 -0.03 0.03 0.00 0.01 7 1 -0.15 0.05 0.12 0.38 -0.01 -0.30 0.04 0.05 0.06 8 1 0.39 0.07 -0.38 0.48 0.02 -0.38 -0.08 0.03 -0.01 9 1 0.10 0.13 -0.07 -0.46 -0.08 0.21 0.28 -0.09 -0.18 10 1 -0.63 -0.06 0.31 -0.21 -0.04 0.14 0.00 -0.01 0.21 11 6 0.01 0.02 0.01 -0.01 0.02 0.00 0.00 0.13 0.06 12 6 0.00 -0.02 -0.02 0.01 -0.02 0.00 0.01 0.00 0.01 13 1 0.02 -0.11 0.03 -0.02 -0.03 0.02 -0.02 0.05 -0.02 14 1 -0.01 0.02 0.05 -0.06 -0.06 0.04 -0.01 -0.04 -0.02 15 1 -0.06 0.00 -0.08 -0.02 0.02 -0.08 -0.45 -0.02 -0.47 16 1 0.07 -0.08 0.04 0.04 -0.01 -0.02 0.33 -0.44 0.18 17 16 -0.04 0.00 -0.05 0.02 0.00 0.03 0.01 0.00 0.01 18 8 0.10 0.13 0.12 -0.05 -0.06 -0.06 -0.02 -0.03 -0.02 19 8 -0.06 -0.14 0.00 0.03 0.07 0.00 0.01 0.03 0.00 25 26 27 A A A Frequencies -- 949.9662 973.4930 983.1540 Red. masses -- 1.5971 1.7955 1.5819 Frc consts -- 0.8492 1.0025 0.9009 IR Inten -- 4.7498 15.1134 21.1817 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 -0.06 0.00 0.03 -0.11 0.00 0.08 2 6 0.08 0.01 0.11 0.08 -0.01 -0.02 0.09 0.00 -0.04 3 6 -0.03 0.02 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 4 6 0.01 0.00 -0.01 -0.03 0.00 0.01 0.02 0.01 -0.01 5 6 -0.01 0.00 0.01 0.11 -0.03 -0.07 -0.07 0.01 0.04 6 6 -0.02 -0.04 -0.01 -0.04 -0.01 0.03 0.10 0.01 -0.05 7 1 -0.21 -0.16 0.06 0.28 -0.06 -0.24 0.49 -0.06 -0.36 8 1 0.22 -0.04 0.01 -0.23 -0.08 0.29 -0.31 -0.06 0.32 9 1 0.07 0.04 -0.04 -0.55 -0.23 0.29 0.31 0.11 -0.16 10 1 0.01 -0.04 -0.06 0.26 0.00 -0.05 -0.38 -0.01 0.19 11 6 0.00 0.02 0.00 -0.02 0.05 0.01 0.00 -0.02 -0.01 12 6 -0.11 0.04 -0.11 -0.03 0.02 -0.02 -0.03 0.00 -0.01 13 1 0.27 -0.50 0.10 0.06 -0.10 0.02 0.10 -0.08 -0.02 14 1 0.09 0.58 0.34 0.07 0.16 0.04 0.07 0.13 0.02 15 1 -0.07 -0.01 -0.04 -0.10 0.03 -0.24 0.05 -0.01 0.11 16 1 0.03 -0.04 0.02 0.11 -0.12 0.03 -0.07 0.07 -0.02 17 16 0.01 0.00 0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 18 8 -0.02 -0.02 -0.02 0.07 0.07 0.05 -0.01 -0.01 0.00 19 8 0.01 0.03 0.00 -0.03 -0.09 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1030.0826 1038.5833 1128.0342 Red. masses -- 1.3868 1.3587 1.6461 Frc consts -- 0.8670 0.8635 1.2341 IR Inten -- 16.6456 129.8783 8.3271 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 0.06 -0.01 0.13 2 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.06 0.05 0.03 3 6 -0.04 -0.01 0.04 0.02 0.01 -0.02 -0.03 0.00 -0.03 4 6 0.02 0.01 -0.02 0.04 0.02 -0.03 0.01 0.02 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.06 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.13 -0.04 7 1 0.02 0.00 -0.02 -0.02 0.00 0.01 0.15 0.11 0.14 8 1 -0.05 0.00 0.05 0.03 0.00 -0.03 -0.23 0.58 -0.14 9 1 0.03 0.00 -0.01 0.05 0.01 -0.02 -0.29 0.48 -0.24 10 1 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.10 -0.12 -0.26 11 6 -0.06 -0.02 0.05 -0.11 -0.04 0.10 0.00 -0.01 -0.01 12 6 0.11 0.04 -0.10 -0.05 -0.02 0.05 0.01 0.01 0.01 13 1 -0.44 -0.17 0.40 0.23 0.08 -0.21 -0.05 0.08 -0.01 14 1 -0.44 -0.15 0.40 0.23 0.07 -0.20 0.00 -0.02 -0.02 15 1 0.23 0.09 -0.20 0.45 0.17 -0.39 0.01 0.00 0.00 16 1 0.22 0.09 -0.20 0.44 0.17 -0.40 -0.03 0.04 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1152.2568 1185.6001 1196.4368 Red. masses -- 1.4383 1.0835 14.2070 Frc consts -- 1.1251 0.8973 11.9821 IR Inten -- 15.7010 2.2446 195.1247 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.01 2 6 -0.05 -0.03 -0.04 -0.01 0.02 0.00 0.00 0.02 0.03 3 6 0.06 -0.01 0.07 0.03 0.00 0.04 -0.01 0.00 -0.03 4 6 0.01 0.09 0.04 -0.01 -0.03 -0.02 0.01 0.01 0.00 5 6 -0.02 -0.04 -0.07 -0.02 0.01 -0.02 -0.07 -0.01 0.01 6 6 0.00 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.01 0.02 7 1 0.16 0.45 0.22 0.23 0.57 0.27 -0.10 -0.32 -0.13 8 1 0.07 -0.26 0.06 0.10 -0.20 0.09 -0.02 0.31 -0.20 9 1 -0.16 0.31 -0.20 0.09 -0.23 0.07 0.06 0.15 -0.13 10 1 0.30 0.01 0.48 -0.30 -0.02 -0.56 0.00 -0.01 0.05 11 6 -0.02 -0.04 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 -0.03 -0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.02 13 1 0.10 -0.20 0.03 0.03 -0.04 0.01 0.02 0.07 -0.06 14 1 0.01 0.07 0.05 0.01 0.04 0.03 0.03 0.00 -0.02 15 1 0.07 0.01 0.07 -0.03 0.00 -0.03 0.02 -0.01 0.04 16 1 -0.14 0.17 -0.08 0.01 -0.02 0.01 0.02 0.00 0.00 17 16 0.00 0.01 0.00 0.01 0.01 0.00 0.21 0.38 0.07 18 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.20 -0.20 -0.21 19 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.18 -0.56 0.05 34 35 36 A A A Frequencies -- 1251.3390 1308.2469 1329.1753 Red. masses -- 1.3788 1.3089 1.2191 Frc consts -- 1.2720 1.3199 1.2689 IR Inten -- 0.3895 13.1201 22.7624 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 0.04 0.02 -0.02 0.00 -0.03 2 6 0.03 0.01 0.02 -0.05 0.05 -0.05 -0.02 -0.02 -0.02 3 6 -0.08 0.01 -0.08 0.03 0.02 0.04 0.05 -0.04 0.04 4 6 0.00 -0.11 -0.06 0.02 0.04 0.04 0.02 -0.07 -0.01 5 6 0.01 0.02 0.03 0.02 -0.09 0.00 0.01 0.01 0.03 6 6 0.00 0.01 0.01 0.02 0.01 0.05 0.01 0.04 0.02 7 1 0.02 0.04 0.03 -0.14 -0.36 -0.16 -0.01 0.02 -0.02 8 1 0.26 -0.58 0.27 0.04 -0.16 0.05 -0.07 0.13 -0.08 9 1 -0.23 0.57 -0.20 -0.07 0.15 -0.09 -0.05 0.17 -0.05 10 1 0.00 0.02 0.01 -0.20 0.00 -0.38 -0.02 0.03 -0.03 11 6 0.01 0.03 0.03 0.00 -0.01 0.00 0.02 0.00 0.02 12 6 0.02 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.01 13 1 -0.07 0.13 -0.02 0.21 -0.34 0.10 -0.23 0.36 -0.12 14 1 -0.02 -0.08 -0.06 -0.08 -0.26 -0.19 0.13 0.40 0.32 15 1 -0.06 -0.01 -0.08 -0.20 -0.05 -0.24 -0.31 -0.09 -0.39 16 1 0.10 -0.12 0.05 -0.21 0.33 -0.10 -0.21 0.35 -0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1346.4090 1374.5096 1421.9305 Red. masses -- 1.4017 2.2647 4.3137 Frc consts -- 1.4971 2.5209 5.1388 IR Inten -- 3.3266 21.9927 24.7836 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 0.04 0.01 0.06 0.14 0.10 0.22 2 6 -0.05 0.03 -0.05 0.03 0.04 0.02 -0.11 0.15 -0.13 3 6 0.04 -0.03 0.04 -0.13 -0.02 -0.15 0.12 -0.01 0.14 4 6 -0.02 0.07 0.01 0.03 0.17 0.11 -0.02 -0.14 -0.07 5 6 0.01 -0.08 -0.01 -0.02 -0.02 -0.05 -0.03 0.19 -0.03 6 6 0.03 0.00 0.06 -0.02 -0.06 -0.04 -0.11 -0.17 -0.17 7 1 -0.10 -0.25 -0.12 0.01 -0.05 0.02 -0.11 -0.45 -0.07 8 1 0.04 -0.14 0.04 0.20 -0.39 0.20 0.09 -0.36 0.18 9 1 -0.08 0.15 -0.09 0.16 -0.41 0.12 0.09 -0.31 0.15 10 1 -0.14 -0.01 -0.28 0.01 -0.05 0.00 0.16 -0.12 0.33 11 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.00 0.01 0.01 12 6 0.00 -0.05 -0.02 0.03 -0.07 0.01 -0.01 -0.02 -0.02 13 1 -0.20 0.27 -0.11 -0.25 0.35 -0.13 0.01 -0.03 0.00 14 1 0.11 0.32 0.26 0.07 0.13 0.13 0.05 0.10 0.09 15 1 0.30 0.10 0.37 -0.08 -0.06 -0.12 -0.06 -0.02 -0.08 16 1 0.20 -0.35 0.07 -0.21 0.36 -0.07 0.02 -0.04 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1553.7466 1657.5865 1757.7771 Red. masses -- 9.9619 9.0596 9.9018 Frc consts -- 14.1694 14.6660 18.0257 IR Inten -- 145.9527 32.2256 1.4318 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.41 0.10 0.03 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.04 -0.39 -0.02 0.03 -0.45 0.05 0.03 -0.05 0.03 3 6 -0.02 0.03 0.01 -0.02 -0.03 -0.03 -0.09 0.61 0.15 4 6 -0.02 0.05 0.01 -0.03 -0.02 -0.03 -0.22 0.06 -0.21 5 6 0.24 -0.26 0.30 -0.16 0.24 -0.26 -0.01 -0.01 -0.02 6 6 -0.22 0.12 -0.42 0.14 -0.21 0.29 0.02 -0.01 0.03 7 1 -0.04 0.25 0.03 -0.18 -0.14 -0.21 0.00 -0.01 0.03 8 1 -0.14 -0.07 -0.05 -0.13 -0.02 -0.13 -0.05 0.12 -0.03 9 1 0.05 0.07 0.17 -0.02 -0.14 -0.09 -0.04 0.04 -0.05 10 1 -0.14 0.15 -0.11 -0.12 -0.15 -0.25 -0.01 -0.02 0.00 11 6 -0.02 0.02 -0.02 0.05 -0.03 0.04 0.16 -0.08 0.14 12 6 -0.01 0.01 -0.01 -0.02 0.07 0.01 0.08 -0.48 -0.10 13 1 0.01 -0.04 0.01 0.02 0.00 0.03 -0.11 -0.14 -0.18 14 1 -0.01 0.04 -0.01 -0.05 0.01 -0.04 0.17 -0.14 0.14 15 1 0.02 0.03 0.04 0.01 -0.05 -0.03 0.03 -0.11 -0.01 16 1 -0.01 -0.01 0.00 0.01 0.02 0.02 0.08 0.03 0.09 17 16 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.06 -0.04 -0.01 0.01 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 43 44 45 A A A Frequencies -- 1764.3013 2724.1515 2726.7866 Red. masses -- 9.7982 1.0946 1.0951 Frc consts -- 17.9698 4.7860 4.7972 IR Inten -- 2.0327 38.1867 41.0709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.10 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.43 -0.28 0.36 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.04 0.06 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 0.03 8 1 -0.04 0.03 -0.04 -0.02 -0.02 -0.02 -0.07 -0.06 -0.08 9 1 0.06 -0.10 0.02 -0.04 -0.06 -0.11 0.00 0.00 0.01 10 1 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 6 -0.35 0.20 -0.30 -0.01 -0.08 -0.04 0.00 0.01 0.01 12 6 0.05 -0.23 -0.04 -0.01 0.00 -0.01 -0.06 0.01 -0.06 13 1 -0.08 -0.03 -0.10 0.05 0.06 0.08 0.29 0.37 0.47 14 1 0.08 -0.07 0.07 0.08 -0.07 0.06 0.45 -0.44 0.34 15 1 -0.07 0.26 0.02 -0.25 0.67 0.01 0.05 -0.12 0.00 16 1 -0.11 -0.16 -0.19 0.32 0.30 0.49 -0.06 -0.05 -0.09 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 46 47 48 A A A Frequencies -- 2740.0321 2743.2896 2752.7712 Red. masses -- 1.0726 1.0697 1.0738 Frc consts -- 4.7446 4.7429 4.7944 IR Inten -- 110.8895 23.7685 108.4100 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.03 -0.04 -0.02 0.02 -0.04 2 6 -0.01 -0.01 -0.01 0.02 0.03 0.03 -0.03 -0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.03 -0.06 -0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 7 1 -0.09 0.10 -0.14 0.34 -0.37 0.51 0.29 -0.32 0.45 8 1 0.15 0.14 0.18 -0.33 -0.31 -0.40 0.39 0.38 0.48 9 1 0.27 0.42 0.76 0.10 0.16 0.28 -0.01 -0.01 -0.02 10 1 0.01 -0.20 0.00 0.00 0.03 0.00 -0.01 0.26 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.02 0.02 0.03 -0.02 -0.03 -0.04 -0.01 0.00 -0.01 14 1 0.02 -0.02 0.02 -0.05 0.05 -0.04 0.06 -0.06 0.05 15 1 -0.04 0.10 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 16 1 0.03 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.4358 2779.9773 2787.4946 Red. masses -- 1.0752 1.0549 1.0545 Frc consts -- 4.8587 4.8032 4.8275 IR Inten -- 210.9741 229.4690 113.2713 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 1 -0.11 0.12 -0.17 0.00 0.00 0.00 0.03 -0.03 0.04 8 1 -0.06 -0.06 -0.08 -0.01 -0.01 -0.01 0.04 0.03 0.04 9 1 0.05 0.08 0.15 -0.01 -0.02 -0.03 -0.01 -0.02 -0.04 10 1 -0.03 0.93 -0.01 0.00 -0.09 0.00 0.00 -0.09 0.00 11 6 0.01 0.00 0.01 0.04 -0.02 0.03 0.03 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.04 0.01 0.01 -0.05 -0.01 13 1 0.01 0.01 0.02 -0.19 -0.21 -0.30 0.28 0.30 0.43 14 1 -0.02 0.02 -0.02 0.25 -0.22 0.20 -0.36 0.31 -0.28 15 1 -0.03 0.10 0.01 -0.17 0.52 0.04 -0.12 0.36 0.02 16 1 -0.05 -0.05 -0.08 -0.28 -0.30 -0.44 -0.19 -0.21 -0.30 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 -- 1395.091451668.570061951.13748 X 0.99251 -0.09507 0.07667 Y 0.09421 0.99544 0.01476 Z -0.07773 -0.00743 0.99695 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06208 0.05191 0.04439 Rotational constants (GHZ): 1.29364 1.08161 0.92497 1 imaginary frequencies ignored. Zero-point vibrational energy 344494.2 (Joules/Mol) 82.33609 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.39 125.67 184.66 214.40 292.22 (Kelvin) 344.00 387.17 444.18 474.91 571.65 607.04 643.88 691.39 789.62 857.59 862.18 1029.28 1131.05 1182.45 1208.93 1282.70 1313.44 1361.94 1366.79 1400.64 1414.54 1482.06 1494.29 1622.99 1657.84 1705.81 1721.40 1800.40 1882.27 1912.38 1937.18 1977.61 2045.84 2235.49 2384.89 2529.05 2538.43 3919.44 3923.23 3942.29 3946.98 3960.62 3984.60 3999.76 4010.58 Zero-point correction= 0.131211 (Hartree/Particle) Thermal correction to Energy= 0.141716 Thermal correction to Enthalpy= 0.142660 Thermal correction to Gibbs Free Energy= 0.094895 Sum of electronic and zero-point Energies= 0.139134 Sum of electronic and thermal Energies= 0.149639 Sum of electronic and thermal Enthalpies= 0.150583 Sum of electronic and thermal Free Energies= 0.102818 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.928 39.027 100.530 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.897 Vibrational 87.151 33.066 29.368 Vibration 1 0.595 1.979 4.918 Vibration 2 0.601 1.958 3.719 Vibration 3 0.611 1.925 2.971 Vibration 4 0.618 1.904 2.685 Vibration 5 0.639 1.835 2.105 Vibration 6 0.657 1.781 1.810 Vibration 7 0.673 1.730 1.602 Vibration 8 0.698 1.657 1.369 Vibration 9 0.713 1.615 1.260 Vibration 10 0.764 1.476 0.973 Vibration 11 0.784 1.423 0.885 Vibration 12 0.807 1.366 0.803 Vibration 13 0.837 1.293 0.709 Vibration 14 0.904 1.142 0.547 Vibration 15 0.954 1.040 0.456 Vibration 16 0.957 1.033 0.451 Q Log10(Q) Ln(Q) Total Bot 0.224631D-43 -43.648530 -100.504454 Total V=0 0.506026D+17 16.704173 38.462779 Vib (Bot) 0.343947D-57 -57.463508 -132.314617 Vib (Bot) 1 0.435015D+01 0.638504 1.470211 Vib (Bot) 2 0.235508D+01 0.372006 0.856575 Vib (Bot) 3 0.158910D+01 0.201151 0.463167 Vib (Bot) 4 0.136110D+01 0.133888 0.308290 Vib (Bot) 5 0.980554D+00 -0.008528 -0.019637 Vib (Bot) 6 0.820441D+00 -0.085952 -0.197913 Vib (Bot) 7 0.718507D+00 -0.143569 -0.330580 Vib (Bot) 8 0.612957D+00 -0.212570 -0.489460 Vib (Bot) 9 0.566032D+00 -0.247159 -0.569105 Vib (Bot) 10 0.449474D+00 -0.347295 -0.799677 Vib (Bot) 11 0.415566D+00 -0.381360 -0.878114 Vib (Bot) 12 0.383962D+00 -0.415711 -0.957211 Vib (Bot) 13 0.347876D+00 -0.458575 -1.055908 Vib (Bot) 14 0.286273D+00 -0.543219 -1.250809 Vib (Bot) 15 0.251531D+00 -0.599409 -1.380189 Vib (Bot) 16 0.249372D+00 -0.603153 -1.388811 Vib (V=0) 0.774809D+03 2.889195 6.652617 Vib (V=0) 1 0.487879D+01 0.688312 1.584898 Vib (V=0) 2 0.290757D+01 0.463530 1.067318 Vib (V=0) 3 0.216590D+01 0.335639 0.772837 Vib (V=0) 4 0.195003D+01 0.290041 0.667844 Vib (V=0) 5 0.160068D+01 0.204303 0.470426 Vib (V=0) 6 0.146079D+01 0.164589 0.378980 Vib (V=0) 7 0.137536D+01 0.138416 0.318714 Vib (V=0) 8 0.129102D+01 0.110934 0.255434 Vib (V=0) 9 0.125524D+01 0.098728 0.227329 Vib (V=0) 10 0.117233D+01 0.069050 0.158993 Vib (V=0) 11 0.115015D+01 0.060755 0.139892 Vib (V=0) 12 0.113042D+01 0.053239 0.122588 Vib (V=0) 13 0.110911D+01 0.044976 0.103560 Vib (V=0) 14 0.107615D+01 0.031874 0.073393 Vib (V=0) 15 0.105970D+01 0.025184 0.057989 Vib (V=0) 16 0.105874D+01 0.024788 0.057076 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.762893D+06 5.882464 13.544874 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020728 -0.000010636 0.000039849 2 6 0.003216257 -0.000010818 0.005099694 3 6 0.000026785 -0.000021595 -0.000024428 4 6 0.000014959 -0.000015422 0.000015775 5 6 0.007949227 0.003991561 0.004496432 6 6 0.000007057 0.000051080 -0.000005721 7 1 0.000006617 0.000004893 -0.000007012 8 1 0.000005286 0.000012810 0.000000479 9 1 0.000002716 -0.000010694 0.000009449 10 1 0.000000130 -0.000022769 0.000003302 11 6 0.000009936 -0.000004796 0.000003724 12 6 -0.000006942 -0.000004847 -0.000000013 13 1 0.000004244 0.000003257 0.000000396 14 1 0.000002406 -0.000000650 -0.000000327 15 1 -0.000002923 0.000002666 -0.000002291 16 1 0.000003233 0.000002459 -0.000002464 17 16 -0.003238677 -0.000014380 -0.005087538 18 8 -0.007981817 -0.003974617 -0.004538360 19 8 0.000002233 0.000022498 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.007981817 RMS 0.002185186 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009889109 RMS 0.001236492 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 --- 0.00196 0.00964 0.01040 0.01182 0.01687 Eigenvalues --- 0.01850 0.01934 0.01999 0.02293 0.02459 Eigenvalues --- 0.02898 0.03177 0.03678 0.04445 0.04487 Eigenvalues --- 0.06505 0.07814 0.08535 0.08590 0.09127 Eigenvalues --- 0.10146 0.10462 0.10692 0.10812 0.10935 Eigenvalues --- 0.13741 0.14691 0.14876 0.15841 0.18207 Eigenvalues --- 0.19795 0.26026 0.26477 0.26848 0.26903 Eigenvalues --- 0.27327 0.27932 0.28010 0.28072 0.36902 Eigenvalues --- 0.37429 0.38472 0.42671 0.46464 0.52233 Eigenvalues --- 0.57881 0.65040 0.75521 0.768051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 78.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088732 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59202 0.00002 0.00000 0.00001 0.00001 2.59203 R2 2.69908 0.00001 0.00000 0.00009 0.00009 2.69917 R3 2.06034 -0.00001 0.00000 -0.00004 -0.00004 2.06030 R4 2.79359 0.00003 0.00000 0.00009 0.00009 2.79368 R5 2.06168 -0.00001 0.00000 -0.00004 -0.00004 2.06163 R6 4.53895 0.00617 0.00000 0.00000 0.00000 4.53895 R7 2.80998 -0.00002 0.00000 -0.00002 -0.00002 2.80996 R8 2.53590 0.00000 0.00000 0.00000 0.00000 2.53590 R9 2.80509 0.00002 0.00000 0.00009 0.00009 2.80518 R10 2.53381 0.00001 0.00000 0.00000 0.00000 2.53381 R11 2.59725 0.00000 0.00000 0.00001 0.00001 2.59726 R12 2.06207 -0.00001 0.00000 -0.00007 -0.00007 2.06200 R13 3.81108 0.00989 0.00000 0.00000 0.00000 3.81108 R14 2.05092 -0.00002 0.00000 -0.00009 -0.00009 2.05083 R15 2.04279 0.00000 0.00000 -0.00002 -0.00002 2.04278 R16 2.04184 0.00000 0.00000 0.00002 0.00002 2.04185 R17 2.04128 0.00000 0.00000 -0.00001 -0.00001 2.04127 R18 2.04089 0.00000 0.00000 0.00001 0.00001 2.04091 R19 2.73852 0.00000 0.00000 -0.00001 -0.00001 2.73852 R20 2.68533 -0.00002 0.00000 -0.00004 -0.00004 2.68529 A1 2.09420 -0.00001 0.00000 0.00000 0.00000 2.09420 A2 2.11280 0.00001 0.00000 0.00008 0.00008 2.11288 A3 2.06919 0.00000 0.00000 -0.00008 -0.00008 2.06911 A4 2.10736 0.00002 0.00000 0.00007 0.00007 2.10742 A5 2.11087 -0.00002 0.00000 -0.00009 -0.00009 2.11078 A6 2.02846 0.00000 0.00000 0.00001 0.00001 2.02847 A7 2.01912 -0.00002 0.00000 -0.00005 -0.00005 2.01907 A8 2.11241 0.00001 0.00000 0.00002 0.00002 2.11243 A9 2.15141 0.00001 0.00000 0.00003 0.00003 2.15145 A10 2.01876 -0.00001 0.00000 0.00002 0.00002 2.01878 A11 2.15996 0.00001 0.00000 0.00001 0.00001 2.15998 A12 2.10434 0.00001 0.00000 -0.00004 -0.00004 2.10431 A13 2.10682 0.00004 0.00000 -0.00014 -0.00014 2.10667 A14 2.03927 -0.00003 0.00000 -0.00003 -0.00003 2.03924 A15 1.58198 -0.00007 0.00000 0.00037 0.00037 1.58234 A16 2.11734 -0.00001 0.00000 0.00011 0.00011 2.11745 A17 1.64766 -0.00009 0.00000 0.00005 0.00005 1.64771 A18 1.66685 0.00012 0.00000 -0.00013 -0.00013 1.66672 A19 2.06912 -0.00003 0.00000 -0.00003 -0.00003 2.06908 A20 2.08315 0.00000 0.00000 -0.00008 -0.00008 2.08306 A21 2.11979 0.00003 0.00000 0.00011 0.00011 2.11990 A22 2.15619 0.00000 0.00000 0.00001 0.00001 2.15619 A23 2.15392 0.00000 0.00000 0.00001 0.00001 2.15394 A24 1.97307 0.00000 0.00000 -0.00002 -0.00002 1.97305 A25 2.15299 0.00000 0.00000 0.00001 0.00001 2.15300 A26 2.15812 0.00000 0.00000 -0.00001 -0.00001 2.15811 A27 1.97205 0.00000 0.00000 -0.00001 -0.00001 1.97204 A28 2.31913 -0.00001 0.00000 -0.00010 -0.00010 2.31903 A29 2.08740 -0.00036 0.00000 -0.00009 -0.00009 2.08730 D1 0.40731 0.00003 0.00000 0.00007 0.00007 0.40739 D2 -3.03205 0.00001 0.00000 0.00002 0.00002 -3.03203 D3 -2.86291 0.00000 0.00000 0.00001 0.00001 -2.86290 D4 -0.01909 -0.00002 0.00000 -0.00004 -0.00004 -0.01914 D5 0.01392 -0.00002 0.00000 -0.00030 -0.00030 0.01362 D6 2.99814 -0.00005 0.00000 -0.00035 -0.00035 2.99779 D7 -3.00223 0.00001 0.00000 -0.00025 -0.00025 -3.00249 D8 -0.01801 -0.00002 0.00000 -0.00030 -0.00030 -0.01831 D9 -0.38546 -0.00003 0.00000 0.00075 0.00075 -0.38471 D10 2.73333 -0.00001 0.00000 0.00073 0.00073 2.73405 D11 3.04045 -0.00001 0.00000 0.00082 0.00082 3.04127 D12 -0.12395 0.00001 0.00000 0.00079 0.00079 -0.12315 D13 -0.02440 0.00002 0.00000 -0.00125 -0.00125 -0.02565 D14 3.10099 0.00005 0.00000 -0.00147 -0.00147 3.09951 D15 3.14057 0.00000 0.00000 -0.00123 -0.00123 3.13934 D16 -0.01723 0.00003 0.00000 -0.00145 -0.00145 -0.01868 D17 0.02647 -0.00001 0.00000 -0.00013 -0.00013 0.02634 D18 -3.12392 -0.00001 0.00000 -0.00009 -0.00009 -3.12401 D19 -3.13971 0.00001 0.00000 -0.00016 -0.00016 -3.13986 D20 -0.00691 0.00001 0.00000 -0.00011 -0.00011 -0.00702 D21 0.43476 0.00000 0.00000 0.00107 0.00107 0.43582 D22 -2.91634 0.00004 0.00000 0.00076 0.00076 -2.91559 D23 -1.23215 0.00014 0.00000 0.00080 0.00080 -1.23135 D24 -2.69119 -0.00002 0.00000 0.00128 0.00128 -2.68991 D25 0.24089 0.00002 0.00000 0.00097 0.00097 0.24187 D26 1.92509 0.00012 0.00000 0.00101 0.00101 1.92610 D27 -0.00531 -0.00001 0.00000 0.00011 0.00011 -0.00520 D28 3.13396 -0.00001 0.00000 0.00011 0.00011 3.13406 D29 3.11932 0.00002 0.00000 -0.00012 -0.00012 3.11919 D30 -0.02460 0.00001 0.00000 -0.00013 -0.00013 -0.02472 D31 -0.44159 0.00000 0.00000 -0.00026 -0.00026 -0.44184 D32 2.86083 0.00003 0.00000 -0.00019 -0.00019 2.86064 D33 2.91897 -0.00004 0.00000 0.00009 0.00009 2.91905 D34 -0.06180 -0.00001 0.00000 0.00015 0.00015 -0.06165 D35 1.18804 -0.00013 0.00000 0.00019 0.00019 1.18822 D36 -1.79273 -0.00009 0.00000 0.00025 0.00025 -1.79248 D37 1.01551 0.00003 0.00000 0.00001 0.00001 1.01552 D38 -1.09411 -0.00001 0.00000 0.00011 0.00011 -1.09400 D39 3.05836 0.00000 0.00000 0.00001 0.00001 3.05838 D40 -1.91752 -0.00001 0.00000 -0.00046 -0.00046 -1.91798 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002486 0.001800 NO RMS Displacement 0.000887 0.001200 YES Predicted change in Energy=-3.412328D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H8O2S1|KK3015|22-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.4784548387,0.9576453759,1.6407783997|C,-0 .2641430791,-0.3719889026,1.3809145665|C,0.8790407631,-0.804799868,0.5 495339067|C,1.4357777145,0.2251355359,-0.3671906593|C,0.7489791808,1.5 409547788,-0.3488585553|C,0.0472168644,1.9510856607,0.7594338295|H,-1. 1444504188,1.2734820388,2.4441594217|H,-0.7417981944,-1.1455540748,1.9 839966952|H,0.9923381975,2.2350301288,-1.154930226|H,-0.2386832421,2.9 890241382,0.8966359668|C,2.4985784867,0.0216023848,-1.1589406406|C,1.3 805773119,-2.0450413462,0.6547251904|H,0.9762724699,-2.7948641424,1.31 89077382|H,2.2234029389,-2.4004527079,0.0805168976|H,3.046467791,-0.90 95424786,-1.195618053|H,2.8943662333,0.7719503286,-1.8281154795|S,-1.5 546383315,-0.3721863917,-0.6448636188|O,-0.8600073689,0.7393054089,-1. 2630482863|O,-1.6638289584,-1.7494531973,-0.9772788335||Version=EM64W- G09RevD.01|State=1-A|HF=0.0079232|RMSD=1.163e-009|RMSF=2.185e-003|Zero Point=0.1312109|Thermal=0.1417159|Dipole=0.1034008,0.3024208,0.6414286 |DipoleDeriv=-0.0098315,0.2315818,-0.07996,0.3547931,0.5964794,-0.2641 019,-0.1048057,-0.1986649,0.0741907,-0.4252534,-0.1389856,-0.0674218,- 0.2539546,-0.6501415,0.093399,-0.2469641,-0.4015533,-0.4486564,0.27136 49,-0.0405034,-0.0258896,0.0380898,-0.0516286,0.0143918,-0.1376256,0.2 764088,0.0573223,-0.05352,0.0048587,0.0305828,-0.0374235,0.1280469,0.0 107313,0.1681428,-0.0459597,-0.077437,0.3303615,0.0560726,0.2076575,-0 .3165327,-0.0647117,0.3705183,-0.1282956,-0.0740563,0.3942928,-0.65455 47,-0.2495831,0.2124835,-0.0350238,-0.5990426,-0.0649639,0.2162229,0.2 343181,-0.7334634,0.164245,-0.0543293,-0.0812919,-0.0232622,0.0988633, 0.047793,-0.0477273,0.1153033,0.2152033,0.1668373,0.0893547,-0.0454528 ,0.0607972,0.1651864,-0.1099294,0.0065169,-0.0523806,0.2129641,0.09558 81,0.0320715,-0.0008474,0.0608792,0.1744514,-0.0922589,-0.0310661,-0.1 266902,0.1911068,0.1657789,-0.0211581,0.0116763,-0.045711,0.3395384,0. 1022377,0.0386188,0.0399321,0.1235498,-0.4677377,-0.0537545,0.0752292, 0.0499366,-0.3478592,-0.0324601,-0.0112606,0.0244082,-0.3885486,-0.433 2765,0.1256402,-0.0474503,0.022861,-0.458715,0.0412526,-0.0019918,0.00 30513,-0.3943584,0.1439098,0.0763669,-0.0208765,0.0102516,0.2785552,-0 .0729349,0.0214368,-0.1258294,0.2204402,0.1941553,-0.1593102,0.0618021 ,-0.0316622,0.1640602,0.0256755,-0.0034623,0.097,0.1225145,0.2342287,- 0.0112643,-0.0314431,-0.1336337,0.1147768,0.1280178,0.0347601,0.036891 8,0.1393567,0.2043893,0.0503307,-0.0435109,0.1189565,0.1912289,-0.1016 332,-0.0788868,-0.0492881,0.2502055,0.7308975,0.2748095,-0.0739248,0.4 883616,1.530059,0.3332289,0.4023418,0.1119283,1.306754,-0.3035493,-0.1 006403,-0.1474459,0.2340443,-0.6028998,-0.0927577,-0.0103862,0.3739225 ,-0.6630231,-0.3540468,-0.1115737,0.0661116,-0.5617486,-1.0062581,-0.3 362225,-0.0855873,-0.2387635,-0.6023752|Polar=87.5414082,4.3117262,134 .5612153,-23.9856722,-3.8282012,84.013555|HyperPolar=-172.9778374,-151 .8354514,-63.2680945,118.6079138,-197.075354,-61.1560651,119.9605475,- 123.8980032,-113.1694483,-179.3766734|PG=C01 [X(C8H8O2S1)]|NImag=1||0. 29767110,-0.03879604,0.72716621,-0.20258878,0.00710760,0.43000010,-0.0 6912244,0.07179293,0.02038120,0.34498776,0.07648674,-0.41895270,-0.099 32410,-0.07722113,0.74427327,0.02662253,-0.02036085,-0.08662352,-0.209 11875,0.00219244,0.29271893,-0.00946196,0.02811124,0.00920699,-0.17089 239,0.03509373,0.09311530,0.44663406,0.02698010,-0.03138557,-0.0200167 7,0.03170694,-0.06239685,-0.02778169,-0.19768578,0.81500079,0.00954539 ,-0.03315321,-0.00135338,0.08261447,-0.01850237,-0.11684147,-0.1729910 8,-0.10856085,0.34771211,-0.00481125,0.00075647,0.00075336,-0.01452023 ,-0.01149848,0.02605374,-0.08412065,-0.03993858,0.03467172,0.62387403, 0.00049874,-0.00209468,-0.00166862,-0.00708209,0.00554761,0.00539925,- 0.05423374,-0.14368635,0.07806494,-0.11981073,0.52232830,0.00077551,-0 .00687036,-0.00063201,0.02217320,0.01420768,-0.01547602,0.03910277,0.0 6294754,-0.13015255,-0.34210911,-0.05968861,0.46795026,-0.00812724,-0. 00443642,0.02446751,-0.01042251,-0.00386309,-0.00550172,0.00972450,-0. 00280805,-0.00176092,-0.08389093,0.06561071,-0.00751139,0.34043311,-0. 00557852,0.04275880,0.00188217,-0.00567498,-0.02336183,-0.01440468,0.0 0343705,-0.03451982,0.01922088,0.07397982,-0.21182911,0.00894103,-0.14 554300,0.48116314,0.03740663,0.06595989,-0.05970206,-0.00629665,-0.023 32858,-0.03149714,-0.00419732,0.02185850,0.00741568,-0.00062461,0.0028 3828,-0.05322036,-0.27806131,-0.02598682,0.53504309,-0.09852317,-0.023 59102,0.05017311,0.00552252,-0.03251713,-0.02233541,-0.00478065,0.0048 7188,0.00445333,-0.01234289,0.02298319,0.02023004,-0.17380290,0.039519 78,0.14275903,0.30925160,-0.07623560,-0.17926926,0.12743109,-0.0135708 3,-0.06850960,0.00636976,-0.00024383,-0.00144054,0.00207248,0.02259236 ,-0.01774101,-0.02185910,0.07390066,-0.11199338,-0.11966462,-0.0529707 0,0.58401725,0.05608547,0.05032644,-0.14652927,0.00568880,0.05381573,0 .03984708,0.00347620,-0.00461812,-0.01134125,0.01231010,-0.01993565,-0 .01169251,0.19136802,-0.05514201,-0.28211185,-0.25186087,0.01170827,0. 54309512,-0.10921982,0.02888059,0.07951081,-0.00173865,0.01292596,0.01 056940,0.00341991,0.00001214,0.00431925,0.00000952,-0.00017995,-0.0003 8773,0.00186572,0.00010789,0.00355670,-0.00660793,-0.00152383,0.017498 98,0.11476248,0.03120344,-0.04974270,-0.04005990,0.02100270,-0.0205136 6,-0.02329456,0.00007741,-0.00252455,-0.00041865,-0.00009060,-0.000027 73,0.00005552,-0.00014617,-0.00180977,0.00165772,-0.01236901,0.0028759 1,0.01552488,-0.03962761,0.07233966,0.07855758,-0.04229484,-0.13645270 ,0.01049408,-0.01084059,-0.00407702,0.00271376,-0.00031241,0.00260423, -0.00013378,-0.00001655,0.00000539,0.00214073,0.00189227,0.00086968,0. 02099146,0.00574444,-0.02176289,-0.11186199,0.04657428,0.16124880,0.00 379626,-0.00452510,0.00076797,-0.07039805,-0.05638745,0.04431064,-0.01 710696,-0.01063728,0.02186678,-0.00125197,0.00189682,0.00119518,0.0010 4543,0.00122295,0.00138767,0.00487313,0.00110857,0.00040070,-0.0007364 8,0.00029102,-0.00137684,0.08322272,-0.01089963,-0.04067498,0.01448299 ,-0.05740506,-0.12591014,0.07153118,-0.00179525,0.00574242,0.00076607, 0.00088261,0.00004538,-0.00072101,0.00026261,0.00052755,0.00041527,0.0 0142031,-0.00230669,-0.00158974,0.00003746,-0.00064144,-0.00035595,0.0 6589876,0.16372232,-0.00021291,0.00266795,0.00543058,0.04446576,0.0735 9922,-0.09147808,0.01947422,0.00868249,-0.01308338,0.00170652,0.000132 55,-0.00037471,0.00077590,0.00026184,0.00048745,0.00416480,-0.00056120 ,0.00208579,-0.00151719,-0.00043971,-0.00044243,-0.06662018,-0.0862065 9,0.10498094,0.00405822,0.00076711,0.00415041,0.00031855,-0.00024399,0 .00019866,-0.00072317,0.00125376,0.00120388,0.00592700,0.01107527,-0.0 0555455,-0.04496066,-0.02717155,0.02869885,-0.00313031,-0.00593532,0.0 1989511,-0.00046483,-0.00008044,-0.00027345,-0.00045665,0.00000324,-0. 00049795,0.04736196,0.00213470,-0.00155317,0.00090165,0.00039389,0.000 91204,0.00077338,0.00168606,-0.00188358,-0.00042350,0.00324800,-0.0292 8180,0.01921298,-0.02765739,-0.10812829,0.08760978,0.00121127,0.006674 35,-0.00101489,-0.00006623,0.00024884,-0.00019754,-0.00034104,-0.00011 528,-0.00014809,0.02357215,0.13788355,0.00429894,0.00091328,-0.0008970 9,-0.00023748,-0.00131431,-0.00054400,-0.00008939,-0.00028501,0.001059 52,-0.00033103,0.00910729,0.00061731,0.02845841,0.08548812,-0.13621250 ,0.01582590,0.01278001,-0.02839444,0.00006362,0.00032132,-0.00039135,- 0.00006827,0.00010308,-0.00030818,-0.04715301,-0.10546653,0.16503428,0 .00499166,-0.00925976,0.00275800,0.00120278,0.00005229,0.00265331,-0.0 0003132,-0.00020767,-0.00025250,0.00361835,0.00249269,0.00349169,-0.00 462891,0.02005562,0.01405579,-0.04762328,0.04775368,0.00088079,-0.0003 0209,-0.00066096,-0.00021211,-0.00008505,-0.00017784,-0.00016089,-0.00 140901,-0.00045204,-0.00040287,0.04649429,-0.00053441,-0.03514434,0.00 925378,-0.00050157,-0.00010688,0.00194285,0.00007960,0.00005158,-0.000 10768,0.00089315,-0.00012979,0.00009586,0.01134260,-0.01593819,-0.0139 5620,0.04750532,-0.20491136,-0.02301329,-0.00031099,0.00014206,0.00036 763,-0.00008324,-0.00032999,-0.00008685,-0.00019816,0.00070289,-0.0005 4895,-0.05849167,0.25533942,-0.00110489,0.01913753,0.00166987,0.002240 04,0.00216553,0.00004944,0.00009571,-0.00015826,-0.00025975,0.00372503 ,0.00074545,-0.00039763,0.01367610,-0.02438172,-0.00636582,0.00482242, -0.02291008,-0.04115045,-0.00034225,0.00072271,-0.00018018,0.00000604, 0.00028403,0.00021268,-0.00042591,-0.00085472,-0.00081044,-0.02172176, 0.02622024,0.04808815,0.00012917,-0.00147053,0.00034497,-0.00097486,0. 00001732,0.00128608,-0.01807281,-0.01905263,0.02694961,-0.38098733,0.0 6178124,0.23994526,-0.03028149,0.02887933,0.01658508,0.00203952,0.0025 6473,-0.00201936,-0.00002509,-0.00000547,-0.00014061,-0.00006312,0.000 17013,-0.00005309,-0.00086812,0.00055566,-0.00018959,-0.00018947,-0.00 025685,0.00020392,0.57744533,-0.00070249,-0.00178382,0.00096079,-0.000 66197,-0.00039604,0.00271719,-0.01513906,0.00432250,0.01233144,0.06240 662,-0.07600253,-0.04200412,0.03063581,-0.01557821,-0.01541860,0.00209 324,-0.00258160,-0.00130592,-0.00001139,0.00002977,-0.00013529,-0.0006 3288,0.00004934,0.00021650,0.00094612,-0.00140863,-0.00005655,-0.00021 249,0.00008973,-0.00059629,-0.10813491,0.40490178,0.00036418,0.0027861 4,-0.00107671,0.00218650,0.00012401,-0.00159824,0.02575710,0.01638580, -0.02308503,0.23889657,-0.04075745,-0.23680951,0.01703817,-0.01702282, -0.00212263,-0.00231079,-0.00059605,0.00394980,-0.00003268,-0.00002141 ,0.00007087,0.00026716,-0.00016404,-0.00020402,-0.00001513,0.00020570, -0.00001960,-0.00000154,0.00004078,0.00001764,-0.32269140,-0.03529015, 0.41203230,-0.00254738,-0.00419492,0.00332781,-0.02338079,0.03628719,0 .01209871,-0.13311991,0.17444601,-0.01152242,0.00992438,-0.00292452,-0 .00367425,-0.00107171,0.00099519,0.00311077,0.00230161,0.00086321,-0.0 0312388,0.00027302,0.00043233,-0.00008090,-0.00155156,0.00057181,0.000 46477,0.00014206,-0.00046846,0.00012833,-0.00009419,-0.00008585,-0.000 09786,-0.00152740,-0.00253957,0.00346842,0.37142622,0.00040799,0.00610 749,-0.00159454,0.03425889,-0.02772176,-0.01531262,0.17261817,-0.49147 675,0.03962786,-0.00563321,-0.04433330,0.02663754,0.00029737,-0.002689 37,0.00040629,-0.00186249,-0.00148727,0.00260845,-0.00001208,-0.000155 26,0.00010113,0.00042453,-0.00039772,-0.00004913,0.00028925,-0.0002785 8,-0.00015436,0.00004887,0.00022524,0.00006284,0.00267855,-0.00363262, -0.00037991,-0.19804218,0.74572163,0.00252164,0.00191963,-0.00157298,0 .01315803,-0.01798100,0.00155072,-0.01147805,0.03964067,-0.06370058,-0 .00202314,0.02351267,-0.00323630,0.00122277,0.00013057,-0.00262898,-0. 00133304,-0.00023817,0.00245740,-0.00033232,-0.00024622,-0.00018252,0. 00075477,-0.00029318,-0.00076844,-0.00035459,0.00041410,-0.00012456,-0 .00005969,-0.00011835,-0.00003370,0.00131015,0.00398139,-0.00167023,-0 .12240172,-0.09665028,0.27458905,-0.00008783,-0.00048219,0.00010677,-0 .00188065,0.00024527,-0.00133053,0.00794296,0.00727968,-0.00459876,0.0 0264388,0.00203724,0.00402578,-0.00004690,0.00021841,-0.00014844,-0.00 000018,0.00008288,-0.00038351,0.00014088,-0.00001583,0.00005050,-0.000 30257,0.00061697,0.00030765,0.00011988,0.00010150,0.00009839,0.0000198 0,-0.00001602,0.00002293,-0.00002008,-0.00011278,-0.00020576,-0.064736 88,-0.05292982,0.04278706,0.06389269,-0.00048388,-0.00083392,0.0004409 9,-0.00046039,-0.00101679,-0.00032082,-0.00395988,-0.03649194,0.021568 35,0.00261796,-0.00163875,0.00201086,-0.00016765,0.00000574,0.00063632 ,0.00031300,0.00022667,-0.00075743,0.00015091,0.00001146,-0.00007590,0 .00070305,-0.00019119,-0.00033289,0.00012361,-0.00009731,0.00011719,0. 00001245,-0.00005803,0.00000005,0.00022404,0.00017264,-0.00035707,-0.0 5081496,-0.12508271,0.07913909,0.05152356,0.16012972,0.00027147,-0.000 30439,-0.00018911,-0.00197166,-0.00063798,-0.00189658,0.00147017,0.012 40955,0.00054285,0.00358776,0.00226233,0.00434573,-0.00025552,0.000006 04,-0.00018394,0.00005897,-0.00003295,-0.00021708,0.00012374,-0.000042 25,0.00024830,0.00025072,-0.00034468,0.00036010,0.00016507,0.00008475, 0.00005743,0.00001205,0.00006196,0.00000443,-0.00037958,0.00000085,-0. 00010208,0.04166853,0.08102252,-0.11112175,-0.05847570,-0.10345521,0.1 1548277,0.00015577,0.00154523,-0.00021116,0.00298776,0.00155847,0.0023 4343,-0.01353473,0.01758673,0.01005910,-0.00128781,0.00017955,-0.00183 510,0.00004980,-0.00063128,-0.00057567,-0.00056002,-0.00030057,0.00113 082,-0.00033495,0.00010501,-0.00003170,0.00007820,-0.00003498,-0.00002 069,-0.00003162,0.00003815,-0.00012266,0.00001828,0.00006303,0.0000120 4,-0.00028584,-0.00009205,0.00015394,-0.15320954,0.04761203,0.07604987 ,-0.00752295,0.00048862,0.01369154,0.17246023,0.00031639,0.00055627,-0 .00031151,0.00239967,-0.00186215,0.00168027,0.02947315,-0.01991375,-0. 01375490,-0.00016387,-0.00160872,-0.00057147,0.00022566,-0.00015415,-0 .00039611,-0.00029032,0.00001172,0.00047885,-0.00019675,-0.00004767,-0 .00017452,-0.00004645,0.00001354,0.00003665,-0.00005956,0.00003726,0.0 0001019,0.00000894,-0.00004703,0.00000584,0.00004390,-0.00146647,0.000 55115,0.04599001,-0.05419201,-0.03409047,-0.00877361,0.00506050,0.0090 9470,-0.06871395,0.07309804,-0.00044820,0.00031387,0.00045304,0.003429 08,0.00191712,0.00391844,0.00415932,-0.00462154,0.00420212,-0.00178829 ,-0.00082305,-0.00156300,0.00012674,0.00022050,0.00015432,0.00013756,- 0.00005630,-0.00007796,-0.00034800,0.00008056,-0.00032194,0.00000858,0 .00005881,-0.00012018,-0.00007666,-0.00004605,0.00000318,0.00000701,0. 00000995,0.00000971,0.00015508,0.00073020,-0.00040361,0.07705066,-0.03 544869,-0.09253877,0.01772589,0.00118932,-0.00700679,-0.10078864,0.036 75428,0.09223187,0.00015244,0.00013445,0.00009048,0.00020766,0.0000128 4,-0.00021053,-0.00237063,-0.00059324,-0.00066953,-0.02086316,0.026207 11,0.01064349,0.00114672,0.00216740,0.00498539,-0.00039672,0.00040780, -0.00005995,-0.00002998,0.00000426,0.00004235,-0.00003476,-0.00005794, -0.00001570,-0.00002062,-0.00017479,-0.00001707,-0.00029778,0.00008700 ,-0.00003515,-0.08506698,0.08035574,-0.00035940,-0.00082594,-0.0002168 5,0.00069032,0.00008303,-0.00007291,0.00024000,0.00049261,-0.00047621, -0.00000542,0.10040135,0.00037718,0.00108238,-0.00047782,-0.00019507,- 0.00072616,-0.00052193,-0.00042388,0.00008361,-0.00075463,0.01510523,- 0.00679256,-0.00624808,0.00219065,-0.00030559,0.00099752,-0.00103994,0 .00015769,0.00115943,0.00005446,-0.00000433,0.00002474,0.00006868,0.00 007537,-0.00002817,-0.00005136,-0.00006962,0.00007341,-0.00015208,-0.0 0016289,-0.00007902,0.08182350,-0.17727384,-0.00740828,-0.00025272,-0. 00043816,0.00051508,0.00026455,0.00019640,-0.00018900,0.00004968,0.000 45009,-0.00018489,-0.10586913,0.20345576,0.00005030,-0.00000709,0.0002 2640,-0.00013216,-0.00000914,0.00006945,-0.00077270,-0.00103032,-0.002 42931,0.01682631,-0.01585867,-0.00037346,0.00479672,0.00199557,0.00341 875,-0.00033915,-0.00005448,-0.00006122,0.00001765,0.00000239,-0.00001 795,-0.00007247,0.00000086,-0.00001457,-0.00007459,-0.00006200,-0.0000 2724,-0.00037824,-0.00001244,-0.00020655,-0.00137192,-0.00617156,-0.03 820919,0.00065674,0.00033405,-0.00081040,0.00009735,0.00010612,0.00022 109,-0.00019273,0.00032099,0.00030042,-0.01788915,0.00607439,0.0336372 5,-0.00020201,-0.00072115,0.00022964,-0.00039658,0.00000995,0.00032844 ,0.00151783,0.00237495,0.00457266,-0.01615825,-0.01586520,0.02598534,- 0.00247459,0.00017071,0.00000604,0.00062934,-0.00016162,-0.00091177,-0 .00000743,0.00001331,0.00003480,-0.00002156,-0.00000011,0.00016804,-0. 00033936,0.00068575,0.00017309,0.00013278,0.00012324,0.00004081,-0.061 16064,-0.04846363,0.03862785,-0.00008117,0.00013838,-0.00031396,-0.000 25478,-0.00017858,-0.00019914,0.00018743,-0.00002051,0.00013200,0.0069 5606,0.00762253,-0.00193315,0.07192698,-0.00005294,-0.00024167,0.00015 404,0.00008402,0.00009992,-0.00009029,0.00163886,0.00067092,0.00196314 ,-0.00373600,0.00372441,0.00410282,-0.00056237,0.00099376,-0.00120494, 0.00036504,-0.00040997,-0.00037873,-0.00004307,-0.00000360,0.00003514, 0.00002136,-0.00002689,0.00004614,0.00049558,-0.00007547,-0.00028941,0 .00011723,0.00015220,0.00001913,-0.05078598,-0.12905578,0.08221308,-0. 00022240,0.00012043,-0.00007847,-0.00023885,-0.00020454,0.00003347,0.0 0033436,0.00002363,-0.00012944,-0.00181147,-0.02016111,0.01445528,0.05 448963,0.14475100,0.00000165,0.00021581,-0.00022840,-0.00041630,-0.000 05382,-0.00052085,0.00523765,0.00170010,0.00344343,0.02052001,0.013677 20,-0.01651527,-0.00043836,-0.00151700,-0.00250886,-0.00026158,0.00023 254,0.00018181,0.00006729,-0.00000659,0.00000985,0.00020972,0.00003937 ,0.00009016,0.00034325,-0.00022376,0.00031164,0.00019202,-0.00010882,0 .00010773,0.03954694,0.08038697,-0.11052041,-0.00015877,-0.00035533,-0 .00003604,-0.00020179,-0.00003506,-0.00043226,-0.00002657,0.00013780,0 .00026225,0.00228768,0.00674684,0.00385417,-0.06669171,-0.10097155,0.1 2260621,-0.00211721,-0.00570235,-0.00793772,-0.00685614,-0.00107743,-0 .00688843,-0.01074641,0.00312044,-0.00234267,-0.00373025,-0.00220332,0 .00078688,-0.00795965,-0.01106257,-0.00293012,-0.00214890,0.00068497,0 .00181894,-0.00035101,0.00019732,0.00008322,0.00132091,0.00091650,-0.0 0102389,-0.00143047,-0.00037612,-0.00113096,0.00007054,-0.00039290,-0. 00013093,0.00045600,0.00079323,-0.00014824,-0.00107874,0.00018270,0.00 031704,0.00017054,0.00042568,-0.00056434,-0.00041825,0.00024501,0.0001 3652,-0.00037853,0.00000632,-0.00006830,-0.00022943,-0.00032357,-0.000 04751,0.14625434,0.00074219,0.01112084,-0.00930476,-0.00470524,-0.0126 1525,-0.00831017,0.00041640,0.00086516,0.00378414,0.00182959,-0.000194 60,-0.00002978,-0.02185307,-0.01442876,-0.01757400,-0.00831039,-0.0032 6750,0.01545002,0.00042401,-0.00022947,-0.00034700,0.00281301,0.001927 61,0.00239822,-0.00091010,-0.00036343,-0.00047550,0.00017625,-0.000823 78,-0.00024017,0.00001025,-0.00090050,0.00013527,0.00000700,-0.0021830 3,-0.00155640,0.00130803,0.00091523,0.00008650,-0.00039243,0.00020525, 0.00076023,-0.00012691,0.00028082,-0.00010109,-0.00010313,0.00004147,0 .00018920,0.20681709,0.73781735,-0.01017922,-0.04259212,0.00035660,0.0 1221819,0.02204867,0.01933181,-0.01300393,0.00272208,-0.00107820,-0.00 271365,0.00063557,-0.00133070,0.01162083,0.01750784,0.02605067,0.01462 624,0.00642778,-0.02833227,-0.00056437,-0.00063209,-0.00185289,-0.0030 3992,0.00203095,-0.00713118,0.00008196,-0.00082514,0.00133279,-0.00060 375,-0.00062110,-0.00049647,0.00025919,-0.00039521,-0.00115951,0.00054 798,-0.00092035,-0.00082692,-0.00017409,0.00043548,-0.00017651,0.00002 744,0.00030035,0.00079171,0.00007364,0.00066968,0.00044183,-0.00002250 ,-0.00031217,0.00061657,-0.04599449,-0.01993710,0.10779765,-0.00671069 ,-0.03795015,0.01357732,0.01450032,0.02103890,0.02576116,-0.00258460,0 .00151266,-0.00503695,-0.02187293,0.00703046,-0.00696936,0.01342580,0. 02412537,0.03998149,0.02462005,0.00117019,-0.05115269,-0.00072673,-0.0 0022587,-0.00092089,-0.00196578,-0.00045063,-0.00141537,-0.00426595,-0 .00402479,0.00046253,-0.00184662,0.00066993,-0.00102117,-0.00037875,-0 .00000811,-0.00092652,-0.00003033,0.00010164,0.00053510,-0.00040218,-0 .00041408,0.00000388,0.00050292,0.00003747,0.00009914,0.00068634,0.000 28903,0.00075113,-0.00010411,0.00014732,-0.00022030,-0.10010609,-0.143 00600,0.04798538,0.08998312,-0.00561140,-0.03305524,0.01122299,0.01075 303,0.01784766,0.02753750,-0.00014524,-0.00082964,-0.00157892,-0.00327 714,0.00395972,-0.00089248,0.02167383,0.01865772,0.03846963,0.01613774 ,0.00293087,-0.04472447,-0.00033087,-0.00015226,-0.00056337,-0.0011427 1,-0.00023181,-0.00085272,-0.00418607,-0.00363508,-0.00010464,-0.00087 956,-0.00001256,-0.00038665,0.00130480,-0.00011196,-0.00056225,-0.0004 1306,0.00042655,0.00112266,-0.00033126,-0.00030328,-0.00017348,0.00037 391,0.00016058,-0.00008778,-0.00007824,0.00050088,0.00009977,-0.000296 00,-0.00046175,0.00015492,-0.14137309,-0.25488449,0.09463740,0.1247228 5,0.26629650,-0.00211752,-0.00643793,-0.00294614,0.00141311,0.00577527 ,-0.00325645,-0.00084817,0.00125677,-0.00265257,-0.00892329,0.00231848 ,-0.00133450,-0.00393540,0.00127079,0.00288031,0.00077381,-0.00611309, -0.01983322,-0.00037193,0.00017513,0.00044197,-0.00055023,-0.00031421, -0.00016472,-0.00027151,-0.00003501,-0.00043771,-0.00025812,0.00031365 ,-0.00032970,0.00028954,-0.00013374,0.00059166,-0.00073965,-0.00000184 ,0.00040706,0.00004647,-0.00020160,0.00006572,0.00022842,0.00001106,-0 .00012437,0.00017058,-0.00014814,0.00006437,-0.00022858,0.00034213,-0. 00049988,0.07921349,0.14740557,-0.08428336,-0.06583640,-0.13710863,0.1 1253670,-0.00002411,-0.00086168,0.00089284,0.00085704,-0.00091806,0.00 004666,-0.00169413,-0.00022354,-0.00108174,-0.00015939,0.00050697,-0.0 0031462,-0.00002317,0.00078434,0.00030418,0.00068136,-0.00018538,-0.00 104572,0.00007342,-0.00010483,-0.00007606,-0.00036232,0.00004100,0.000 00980,0.00017327,-0.00006659,0.00023314,-0.00004108,0.00010756,0.00003 460,-0.00016823,-0.00051949,-0.00006799,-0.00081172,-0.00036182,-0.001 05069,0.00024178,-0.00003036,0.00030214,0.00025224,0.00000112,0.000287 48,0.00015873,0.00013215,0.00002806,0.00007989,0.00008358,0.00005706,- 0.01072038,-0.03513659,-0.01114886,-0.00272613,-0.01690486,0.00194636, 0.01421243,-0.00025245,0.00593979,-0.00107970,-0.00491482,-0.00459090, -0.00974647,0.00099442,-0.00018791,-0.00214433,-0.00016281,-0.00024407 ,0.00067381,0.00089746,-0.00337056,-0.00331995,-0.00346942,-0.00297666 ,0.00140904,-0.00029046,0.00020523,0.00057431,-0.00065227,-0.00127741, 0.00066316,0.00031014,0.00043168,-0.00021849,-0.00022420,0.00096179,0. 00024330,-0.00034733,0.00062608,0.00011665,0.00036618,0.00146753,0.000 87675,-0.00077758,-0.00079989,0.00011728,0.00023046,-0.00032493,-0.000 63726,0.00010086,-0.00034911,-0.00008294,0.00018160,0.00006325,-0.0002 0841,-0.05087866,-0.46328359,-0.08117970,0.00523496,-0.01710186,-0.008 37474,0.05365657,0.48481178,0.00015001,0.00066990,0.00006778,-0.002289 38,-0.00385268,-0.00367515,-0.00042881,-0.00021899,-0.00100378,-0.0004 0498,0.00005545,0.00018969,0.00177321,-0.00036185,0.00023555,-0.000574 68,-0.00067938,-0.00011482,0.00003075,0.00004697,0.00018261,0.00030193 ,0.00027691,0.00044227,-0.00003978,0.00009471,-0.00024899,0.00000050,0 .00026703,0.00007147,-0.00003041,0.00018198,0.00031833,-0.00072339,0.0 0006634,0.00024842,0.00025054,-0.00010735,-0.00000204,0.00010859,-0.00 008319,-0.00017048,0.00003787,-0.00022157,-0.00008394,0.00000241,0.000 09076,-0.00022155,-0.01314887,-0.11233463,-0.03005424,0.00434149,0.013 78996,-0.00112446,0.01064390,0.10231930,0.03494400||0.00002073,0.00001 064,-0.00003985,-0.00321626,0.00001082,-0.00509969,-0.00002679,0.00002 159,0.00002443,-0.00001496,0.00001542,-0.00001577,-0.00794923,-0.00399 156,-0.00449643,-0.00000706,-0.00005108,0.00000572,-0.00000662,-0.0000 0489,0.00000701,-0.00000529,-0.00001281,-0.00000048,-0.00000272,0.0000 1069,-0.00000945,-0.00000013,0.00002277,-0.00000330,-0.00000994,0.0000 0480,-0.00000372,0.00000694,0.00000485,0.00000001,-0.00000424,-0.00000 326,-0.00000040,-0.00000241,0.00000065,0.00000033,0.00000292,-0.000002 67,0.00000229,-0.00000323,-0.00000246,0.00000246,0.00323868,0.00001438 ,0.00508754,0.00798182,0.00397462,0.00453836,-0.00000223,-0.00002250,0 .00000094|||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:26:32 2018.