Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13528. 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 16-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optT S_xylylene_exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -0.04675 -1.40283 1.46262 C 1.41853 0.27386 -0.36264 C 0.81644 -1.98861 0.45757 H -0.55744 -2.0764 2.15035 H 0.89945 -3.0725 0.42378 S -1.36656 -0.1001 -0.61402 O -0.3055 -0.69111 -1.36163 O -2.26593 0.97024 -0.85065 C 0.57259 0.87072 0.70471 C 0.59436 2.17648 1.01543 H 1.22507 2.89924 0.51788 H -0.02293 2.61585 1.78588 C 2.17379 1.00901 -1.19439 H 2.22794 2.08754 -1.15981 H 2.78473 0.58064 -1.97583 C 1.4012 -1.19802 -0.47264 H 1.9377 -1.62505 -1.32161 C -0.2881 -0.06553 1.46089 H -0.97442 0.38737 2.18177 Add virtual bond connecting atoms C16 and O7 Dist= 3.76D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4486 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.3589 calculate D2E/DX2 analytically ! ! R4 R(2,9) 1.487 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.3426 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4761 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0876 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.3536 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4262 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.4179 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.99 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3424 calculate D2E/DX2 analytically ! ! R13 R(9,18) 1.4796 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0804 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0913 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.0935 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 117.8516 calculate D2E/DX2 analytically ! ! A2 A(3,1,18) 120.1926 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 121.7259 calculate D2E/DX2 analytically ! ! A4 A(9,2,13) 123.0186 calculate D2E/DX2 analytically ! ! A5 A(9,2,16) 116.5554 calculate D2E/DX2 analytically ! ! A6 A(13,2,16) 120.4255 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 118.037 calculate D2E/DX2 analytically ! ! A8 A(1,3,16) 119.8701 calculate D2E/DX2 analytically ! ! A9 A(5,3,16) 121.8539 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 134.205 calculate D2E/DX2 analytically ! ! A11 A(6,7,16) 120.6273 calculate D2E/DX2 analytically ! ! A12 A(2,9,10) 123.1863 calculate D2E/DX2 analytically ! ! A13 A(2,9,18) 116.3462 calculate D2E/DX2 analytically ! ! A14 A(10,9,18) 120.4405 calculate D2E/DX2 analytically ! ! A15 A(9,10,11) 123.6055 calculate D2E/DX2 analytically ! ! A16 A(9,10,12) 123.4542 calculate D2E/DX2 analytically ! ! A17 A(11,10,12) 112.9391 calculate D2E/DX2 analytically ! ! A18 A(2,13,14) 123.7061 calculate D2E/DX2 analytically ! ! A19 A(2,13,15) 123.3009 calculate D2E/DX2 analytically ! ! A20 A(14,13,15) 112.9907 calculate D2E/DX2 analytically ! ! A21 A(2,16,3) 122.4291 calculate D2E/DX2 analytically ! ! A22 A(2,16,7) 77.8399 calculate D2E/DX2 analytically ! ! A23 A(2,16,17) 116.2566 calculate D2E/DX2 analytically ! ! A24 A(3,16,7) 94.8917 calculate D2E/DX2 analytically ! ! A25 A(3,16,17) 121.2275 calculate D2E/DX2 analytically ! ! A26 A(7,16,17) 100.0076 calculate D2E/DX2 analytically ! ! A27 A(1,18,9) 121.3356 calculate D2E/DX2 analytically ! ! A28 A(1,18,19) 121.2119 calculate D2E/DX2 analytically ! ! A29 A(9,18,19) 116.0996 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,5) 1.1645 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,16) 175.654 calculate D2E/DX2 analytically ! ! D3 D(18,1,3,5) -173.4212 calculate D2E/DX2 analytically ! ! D4 D(18,1,3,16) 1.0683 calculate D2E/DX2 analytically ! ! D5 D(3,1,18,9) -16.7651 calculate D2E/DX2 analytically ! ! D6 D(3,1,18,19) 177.0326 calculate D2E/DX2 analytically ! ! D7 D(4,1,18,9) 168.8637 calculate D2E/DX2 analytically ! ! D8 D(4,1,18,19) 2.6614 calculate D2E/DX2 analytically ! ! D9 D(13,2,9,10) -6.9429 calculate D2E/DX2 analytically ! ! D10 D(13,2,9,18) 174.9465 calculate D2E/DX2 analytically ! ! D11 D(16,2,9,10) 172.7799 calculate D2E/DX2 analytically ! ! D12 D(16,2,9,18) -5.3307 calculate D2E/DX2 analytically ! ! D13 D(9,2,13,14) -0.1564 calculate D2E/DX2 analytically ! ! D14 D(9,2,13,15) -179.5586 calculate D2E/DX2 analytically ! ! D15 D(16,2,13,14) -179.8688 calculate D2E/DX2 analytically ! ! D16 D(16,2,13,15) 0.7289 calculate D2E/DX2 analytically ! ! D17 D(9,2,16,3) -9.6436 calculate D2E/DX2 analytically ! ! D18 D(9,2,16,7) 78.4335 calculate D2E/DX2 analytically ! ! D19 D(9,2,16,17) 173.708 calculate D2E/DX2 analytically ! ! D20 D(13,2,16,3) 170.0869 calculate D2E/DX2 analytically ! ! D21 D(13,2,16,7) -101.836 calculate D2E/DX2 analytically ! ! D22 D(13,2,16,17) -6.5616 calculate D2E/DX2 analytically ! ! D23 D(1,3,16,2) 12.3408 calculate D2E/DX2 analytically ! ! D24 D(1,3,16,7) -66.3503 calculate D2E/DX2 analytically ! ! D25 D(1,3,16,17) -171.1745 calculate D2E/DX2 analytically ! ! D26 D(5,3,16,2) -173.3862 calculate D2E/DX2 analytically ! ! D27 D(5,3,16,7) 107.9228 calculate D2E/DX2 analytically ! ! D28 D(5,3,16,17) 3.0986 calculate D2E/DX2 analytically ! ! D29 D(8,6,7,16) 137.6156 calculate D2E/DX2 analytically ! ! D30 D(6,7,16,2) -66.4404 calculate D2E/DX2 analytically ! ! D31 D(6,7,16,3) 55.709 calculate D2E/DX2 analytically ! ! D32 D(6,7,16,17) 178.6295 calculate D2E/DX2 analytically ! ! D33 D(2,9,10,11) 0.0301 calculate D2E/DX2 analytically ! ! D34 D(2,9,10,12) 179.6004 calculate D2E/DX2 analytically ! ! D35 D(18,9,10,11) 178.0663 calculate D2E/DX2 analytically ! ! D36 D(18,9,10,12) -2.3634 calculate D2E/DX2 analytically ! ! D37 D(2,9,18,1) 18.4827 calculate D2E/DX2 analytically ! ! D38 D(2,9,18,19) -174.6457 calculate D2E/DX2 analytically ! ! D39 D(10,9,18,1) -159.6833 calculate D2E/DX2 analytically ! ! D40 D(10,9,18,19) 7.1882 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046748 -1.402829 1.462624 2 6 0 1.418532 0.273862 -0.362640 3 6 0 0.816443 -1.988612 0.457569 4 1 0 -0.557441 -2.076398 2.150349 5 1 0 0.899446 -3.072499 0.423781 6 16 0 -1.366561 -0.100099 -0.614024 7 8 0 -0.305503 -0.691105 -1.361629 8 8 0 -2.265927 0.970241 -0.850652 9 6 0 0.572593 0.870724 0.704709 10 6 0 0.594363 2.176480 1.015435 11 1 0 1.225070 2.899238 0.517881 12 1 0 -0.022935 2.615847 1.785881 13 6 0 2.173793 1.009006 -1.194390 14 1 0 2.227939 2.087538 -1.159809 15 1 0 2.784730 0.580635 -1.975829 16 6 0 1.401201 -1.198020 -0.472642 17 1 0 1.937700 -1.625050 -1.321608 18 6 0 -0.288105 -0.065530 1.460893 19 1 0 -0.974416 0.387365 2.181773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.879223 0.000000 3 C 1.448577 2.480734 0.000000 4 H 1.089710 3.967783 2.181918 0.000000 5 H 2.182264 3.476498 1.087585 2.468962 0.000000 6 S 2.784147 2.821310 3.079010 3.493163 3.879045 7 O 2.924022 2.213919 2.500353 3.783714 3.211016 8 O 3.988416 3.781315 4.468474 4.605099 5.290322 9 C 2.475290 1.486974 2.880337 3.471654 3.966707 10 C 3.663667 2.489639 4.208150 4.549907 5.291022 11 H 4.584522 2.775850 4.905272 5.531659 5.981348 12 H 4.031727 3.489823 4.865184 4.736633 5.921434 13 C 4.219890 1.342633 3.681994 5.307225 4.571774 14 H 4.922806 2.140103 4.606868 6.004486 5.558654 15 H 4.875895 2.136115 4.049273 5.937615 4.760022 16 C 2.425646 1.476089 1.353614 3.389382 2.137523 17 H 3.426276 2.189754 2.134213 4.299294 2.493885 18 C 1.358906 2.520530 2.434118 2.142774 3.395253 19 H 2.140686 3.494728 3.438797 2.498997 4.309589 6 7 8 9 10 6 S 0.000000 7 O 1.426200 0.000000 8 O 1.417914 2.620006 0.000000 9 C 2.538085 2.734980 3.238248 0.000000 10 C 3.418066 3.831871 3.621955 1.342395 0.000000 11 H 4.122352 4.331948 4.216750 2.139042 1.080616 12 H 3.865390 4.574122 3.832798 2.137531 1.080596 13 C 3.755137 3.010857 4.453176 2.487879 2.956505 14 H 4.243121 3.765624 4.640988 2.774389 2.721795 15 H 4.421667 3.397663 5.189119 3.487547 4.036346 16 C 2.980928 1.990000 4.276924 2.520406 3.775263 17 H 3.707330 2.430189 4.962642 3.492616 4.660253 18 C 2.338705 2.891068 3.213696 1.479590 2.450264 19 H 2.864939 3.763806 3.347140 2.192850 2.649971 11 12 13 14 15 11 H 0.000000 12 H 1.801569 0.000000 13 C 2.721199 4.036034 0.000000 14 H 2.116423 3.744681 1.080444 0.000000 15 H 3.745270 5.116203 1.080459 1.801849 0.000000 16 C 4.218967 4.655606 2.447199 3.456962 2.708752 17 H 4.935660 5.611220 2.647674 3.727429 2.451634 18 C 3.459598 2.713985 3.777049 4.223063 4.655202 19 H 3.730386 2.455235 4.657911 4.930703 5.608403 16 17 18 19 16 C 0.000000 17 H 1.091297 0.000000 18 C 2.806216 3.889553 0.000000 19 H 3.899092 4.980353 1.093529 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 0.124576 -1.552253 1.388979 2 6 0 1.309480 0.450885 -0.306122 3 6 0 1.001701 -1.934542 0.301375 4 1 0 -0.276102 -2.343553 2.022042 5 1 0 1.203771 -2.993197 0.155571 6 16 0 -1.424813 -0.216874 -0.499840 7 8 0 -0.339084 -0.606254 -1.338660 8 8 0 -2.447958 0.759991 -0.596735 9 6 0 0.451048 0.840116 0.843958 10 6 0 0.340653 2.103529 1.283986 11 1 0 0.863536 2.939007 0.840929 12 1 0 -0.286569 2.392152 2.115237 13 6 0 1.939571 1.345249 -1.084430 14 1 0 1.874284 2.414406 -0.943007 15 1 0 2.558753 1.067821 -1.925286 16 6 0 1.451897 -0.995600 -0.563484 17 1 0 1.993993 -1.273805 -1.468837 18 6 0 -0.264628 -0.257978 1.530388 19 1 0 -0.964104 0.040812 2.316048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2998748 1.1193630 0.9806691 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1852523282 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) = 0.194241739743E-01 A.U. after 20 cycles NFock= 19 Conv=0.36D-08 -V/T= 1.0006 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 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= 57 RMS=1.45D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.35D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.15D-04 Max=1.09D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.47D-05 Max=2.30D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.75D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.38D-06 Max=2.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.63D-07 Max=4.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.10D-07 Max=9.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.25D-08 Max=1.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=3.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.18166 -1.12170 -1.08158 -1.01571 -0.99695 Alpha occ. eigenvalues -- -0.90514 -0.84541 -0.77358 -0.74594 -0.71644 Alpha occ. eigenvalues -- -0.63390 -0.60988 -0.59638 -0.59060 -0.54966 Alpha occ. eigenvalues -- -0.54127 -0.53087 -0.52460 -0.50960 -0.48884 Alpha occ. eigenvalues -- -0.47536 -0.45533 -0.44241 -0.43994 -0.42583 Alpha occ. eigenvalues -- -0.39689 -0.37356 -0.34401 -0.31270 Alpha virt. eigenvalues -- -0.03006 -0.01178 0.02044 0.03051 0.04807 Alpha virt. eigenvalues -- 0.08997 0.10869 0.13379 0.13606 0.14968 Alpha virt. eigenvalues -- 0.16409 0.18120 0.19172 0.19682 0.20524 Alpha virt. eigenvalues -- 0.21021 0.21397 0.21691 0.22014 0.22366 Alpha virt. eigenvalues -- 0.22431 0.22864 0.23764 0.29817 0.30592 Alpha virt. eigenvalues -- 0.30982 0.31931 0.34766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.059705 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.964755 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.289668 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859078 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839845 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.829811 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.593564 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.600270 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.972557 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.347958 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.838258 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840034 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.360367 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841305 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840032 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.960908 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853972 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271970 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 S 0.000000 7 O 0.000000 8 O 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.835942 Mulliken charges: 1 1 C -0.059705 2 C 0.035245 3 C -0.289668 4 H 0.140922 5 H 0.160155 6 S 1.170189 7 O -0.593564 8 O -0.600270 9 C 0.027443 10 C -0.347958 11 H 0.161742 12 H 0.159966 13 C -0.360367 14 H 0.158695 15 H 0.159968 16 C 0.039092 17 H 0.146028 18 C -0.271970 19 H 0.164058 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081218 2 C 0.035245 3 C -0.129513 6 S 1.170189 7 O -0.593564 8 O -0.600270 9 C 0.027443 10 C -0.026251 13 C -0.041704 16 C 0.185119 18 C -0.107912 APT charges: 1 1 C -0.059705 2 C 0.035245 3 C -0.289668 4 H 0.140922 5 H 0.160155 6 S 1.170189 7 O -0.593564 8 O -0.600270 9 C 0.027443 10 C -0.347958 11 H 0.161742 12 H 0.159966 13 C -0.360367 14 H 0.158695 15 H 0.159968 16 C 0.039092 17 H 0.146028 18 C -0.271970 19 H 0.164058 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.081218 2 C 0.035245 3 C -0.129513 6 S 1.170189 7 O -0.593564 8 O -0.600270 9 C 0.027443 10 C -0.026251 13 C -0.041704 16 C 0.185119 18 C -0.107912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9089 Y= -1.1115 Z= 1.5718 Tot= 2.1288 N-N= 3.511852523282D+02 E-N=-6.304264418365D+02 KE=-3.465378868751D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.197 -22.319 102.493 -27.018 -1.235 68.367 Calling FoFJK, ICntrl= 100147 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 0.008999902 -0.012875006 -0.004418471 2 6 0.018511097 0.011635106 0.006384456 3 6 -0.007856737 -0.009062967 0.022554037 4 1 0.000303000 0.000173765 0.000076472 5 1 0.000475782 0.000618044 0.000502358 6 16 -0.031290390 0.006112348 -0.011890837 7 8 -0.013109104 -0.011213787 -0.023998328 8 8 0.001572246 0.000609635 0.003226342 9 6 0.005280073 0.005672711 0.007012106 10 6 -0.000158458 0.000529118 -0.000283843 11 1 0.000007038 0.000066857 -0.000076313 12 1 0.000383186 -0.000064217 0.000205135 13 6 0.001616729 0.001495829 0.000601727 14 1 -0.000194422 -0.000297558 -0.000373163 15 1 -0.000060526 0.000149069 0.000275619 16 6 0.011821542 0.000873498 -0.006907558 17 1 0.001609458 -0.000520699 -0.000228518 18 6 0.002039244 0.006538961 0.007859625 19 1 0.000050340 -0.000440708 -0.000520844 ------------------------------------------------------------------- Cartesian Forces: Max 0.031290390 RMS 0.008270569 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057163930 RMS 0.011609373 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00662 0.00061 0.00442 0.00674 0.01025 Eigenvalues --- 0.01327 0.01710 0.01849 0.01946 0.02006 Eigenvalues --- 0.02116 0.02354 0.02877 0.04349 0.04469 Eigenvalues --- 0.05013 0.06782 0.08502 0.08549 0.08688 Eigenvalues --- 0.08862 0.10242 0.10607 0.10797 0.10871 Eigenvalues --- 0.11036 0.13977 0.15106 0.15346 0.16833 Eigenvalues --- 0.18191 0.25533 0.26137 0.26521 0.26846 Eigenvalues --- 0.26891 0.27323 0.27927 0.28041 0.28074 Eigenvalues --- 0.36389 0.37880 0.40338 0.41035 0.48187 Eigenvalues --- 0.51456 0.62255 0.66780 0.75351 0.76392 Eigenvalues --- 0.93365 Eigenvectors required to have negative eigenvalues: D29 R11 D23 D37 D17 1 -0.53762 -0.52457 0.24542 0.22644 -0.22159 D5 D39 D20 D26 D7 1 -0.21970 0.20759 -0.18066 0.16725 -0.16673 RFO step: Lambda0=4.700460971D-03 Lambda=-2.34584467D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09091197 RMS(Int)= 0.04271893 Iteration 2 RMS(Cart)= 0.03973189 RMS(Int)= 0.02168883 Iteration 3 RMS(Cart)= 0.04159026 RMS(Int)= 0.00367171 Iteration 4 RMS(Cart)= 0.00398693 RMS(Int)= 0.00154944 Iteration 5 RMS(Cart)= 0.00003148 RMS(Int)= 0.00154933 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00154933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73741 -0.00878 0.00000 -0.04766 -0.04770 2.68972 R2 2.05925 -0.00020 0.00000 0.00242 0.00242 2.06168 R3 2.56796 0.01038 0.00000 0.02575 0.02580 2.59376 R4 2.80997 0.00571 0.00000 -0.00612 -0.00609 2.80389 R5 2.53721 0.00119 0.00000 -0.00202 -0.00202 2.53519 R6 2.78940 0.01548 0.00000 0.02334 0.02319 2.81260 R7 2.05524 -0.00060 0.00000 -0.00189 -0.00189 2.05335 R8 2.55796 0.01877 0.00000 0.04081 0.04071 2.59867 R9 2.69513 0.02035 0.00000 0.04827 0.04827 2.74339 R10 2.67947 -0.00108 0.00000 0.01259 0.01259 2.69205 R11 3.76055 0.05018 0.00000 -0.00544 -0.00544 3.75512 R12 2.53676 0.00049 0.00000 -0.00076 -0.00076 2.53600 R13 2.79602 0.00618 0.00000 -0.00582 -0.00562 2.79040 R14 2.04207 0.00008 0.00000 -0.00128 -0.00128 2.04079 R15 2.04203 -0.00010 0.00000 -0.00094 -0.00094 2.04109 R16 2.04174 -0.00032 0.00000 0.00171 0.00171 2.04345 R17 2.04177 -0.00029 0.00000 0.00024 0.00024 2.04202 R18 2.06225 0.00117 0.00000 -0.00333 -0.00333 2.05892 R19 2.06647 -0.00056 0.00000 -0.00532 -0.00532 2.06115 A1 2.05690 -0.00126 0.00000 0.01096 0.01238 2.06928 A2 2.09776 0.00216 0.00000 0.00088 -0.00240 2.09536 A3 2.12452 -0.00049 0.00000 -0.01419 -0.01265 2.11187 A4 2.14708 -0.00015 0.00000 0.00573 0.00726 2.15434 A5 2.03428 -0.00186 0.00000 -0.00009 -0.00347 2.03081 A6 2.10182 0.00200 0.00000 -0.00553 -0.00401 2.09781 A7 2.06013 0.00084 0.00000 0.02232 0.02339 2.08352 A8 2.09213 0.00030 0.00000 -0.00488 -0.00878 2.08335 A9 2.12675 -0.00076 0.00000 -0.02280 -0.02175 2.10500 A10 2.34232 0.00570 0.00000 -0.06845 -0.06845 2.27387 A11 2.10534 0.05716 0.00000 0.00901 0.00901 2.11436 A12 2.15001 -0.00057 0.00000 0.00145 0.00288 2.15288 A13 2.03062 0.00025 0.00000 -0.00953 -0.01239 2.01824 A14 2.10208 0.00028 0.00000 0.00809 0.00951 2.11159 A15 2.15732 -0.00004 0.00000 0.00088 0.00088 2.15820 A16 2.15468 0.00007 0.00000 -0.00219 -0.00219 2.15249 A17 1.97116 -0.00004 0.00000 0.00130 0.00130 1.97246 A18 2.15908 0.00019 0.00000 -0.00306 -0.00306 2.15602 A19 2.15201 -0.00005 0.00000 0.00229 0.00229 2.15429 A20 1.97206 -0.00014 0.00000 0.00081 0.00080 1.97286 A21 2.13679 -0.00348 0.00000 -0.03515 -0.04305 2.09374 A22 1.35856 0.03364 0.00000 0.14289 0.14468 1.50325 A23 2.02906 0.00015 0.00000 0.01340 0.01294 2.04200 A24 1.65617 0.00136 0.00000 0.03318 0.03707 1.69324 A25 2.11582 0.00252 0.00000 0.01416 0.01291 2.12873 A26 1.74546 -0.02181 0.00000 -0.05339 -0.05490 1.69056 A27 2.11771 0.00099 0.00000 -0.02056 -0.02533 2.09237 A28 2.11555 -0.00089 0.00000 -0.00466 -0.00463 2.11092 A29 2.02632 -0.00049 0.00000 0.00449 0.00433 2.03065 D1 0.02032 -0.00577 0.00000 -0.00674 -0.00672 0.01361 D2 3.06574 -0.00148 0.00000 -0.06964 -0.07061 2.99513 D3 -3.02677 -0.01058 0.00000 0.02155 0.02147 -3.00530 D4 0.01865 -0.00628 0.00000 -0.04134 -0.04242 -0.02378 D5 -0.29261 0.00017 0.00000 -0.13448 -0.13424 -0.42685 D6 3.08980 0.00219 0.00000 -0.03101 -0.03102 3.05878 D7 2.94723 -0.00479 0.00000 -0.10649 -0.10675 2.84048 D8 0.04645 -0.00277 0.00000 -0.00302 -0.00353 0.04292 D9 -0.12118 0.00365 0.00000 -0.01202 -0.01195 -0.13313 D10 3.05339 0.00500 0.00000 -0.01245 -0.01208 3.04131 D11 3.01558 0.00090 0.00000 0.01557 0.01577 3.03135 D12 -0.09304 0.00226 0.00000 0.01514 0.01564 -0.07740 D13 -0.00273 -0.00174 0.00000 0.01033 0.01038 0.00765 D14 -3.13389 -0.00153 0.00000 0.00627 0.00632 -3.12757 D15 -3.13930 0.00111 0.00000 -0.01831 -0.01836 3.12552 D16 0.01272 0.00133 0.00000 -0.02237 -0.02242 -0.00970 D17 -0.16831 -0.00738 0.00000 -0.18579 -0.18365 -0.35196 D18 1.36892 0.01672 0.00000 -0.04550 -0.04761 1.32132 D19 3.03178 0.00808 0.00000 -0.04007 -0.03957 2.99221 D20 2.96858 -0.01005 0.00000 -0.15893 -0.15685 2.81173 D21 -1.77737 0.01404 0.00000 -0.01864 -0.02081 -1.79818 D22 -0.11452 0.00541 0.00000 -0.01321 -0.01277 -0.12729 D23 0.21539 0.00967 0.00000 0.20357 0.20176 0.41715 D24 -1.15803 -0.03121 0.00000 0.01185 0.01194 -1.14609 D25 -2.98756 -0.00664 0.00000 0.05060 0.05020 -2.93736 D26 -3.02616 0.01423 0.00000 0.14080 0.13963 -2.88653 D27 1.88361 -0.02665 0.00000 -0.05092 -0.05019 1.83342 D28 0.05408 -0.00208 0.00000 -0.01217 -0.01194 0.04214 D29 2.40184 -0.00529 0.00000 -0.59225 -0.59225 1.80959 D30 -1.15960 0.00050 0.00000 0.07707 0.07400 -1.08560 D31 0.97230 -0.00449 0.00000 0.02953 0.03190 1.00421 D32 3.11767 -0.00623 0.00000 0.04150 0.04220 -3.12332 D33 0.00053 0.00075 0.00000 0.00294 0.00313 0.00366 D34 3.13462 0.00107 0.00000 0.00009 0.00029 3.13491 D35 3.10784 -0.00066 0.00000 0.00306 0.00287 3.11071 D36 -0.04125 -0.00034 0.00000 0.00022 0.00002 -0.04123 D37 0.32258 0.00139 0.00000 0.13976 0.13947 0.46206 D38 -3.04814 -0.00059 0.00000 0.04032 0.03991 -3.00823 D39 -2.78700 0.00272 0.00000 0.13946 0.13947 -2.64753 D40 0.12546 0.00074 0.00000 0.04002 0.03991 0.16536 Item Value Threshold Converged? Maximum Force 0.057164 0.000450 NO RMS Force 0.011609 0.000300 NO Maximum Displacement 0.427502 0.001800 NO RMS Displacement 0.103960 0.001200 NO Predicted change in Energy=-1.071210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009130 -1.385597 1.471304 2 6 0 1.405239 0.293717 -0.369577 3 6 0 0.854732 -1.963216 0.498688 4 1 0 -0.487129 -2.042041 2.199907 5 1 0 1.008736 -3.038823 0.494213 6 16 0 -1.524636 -0.248048 -0.695979 7 8 0 -0.422153 -0.860751 -1.414781 8 8 0 -2.039703 1.078765 -0.756671 9 6 0 0.555503 0.885803 0.692923 10 6 0 0.605625 2.180708 1.041707 11 1 0 1.264060 2.900342 0.578177 12 1 0 -0.017349 2.612610 1.811109 13 6 0 2.191952 1.020360 -1.177577 14 1 0 2.277835 2.096633 -1.117808 15 1 0 2.801234 0.590317 -1.959568 16 6 0 1.327922 -1.183870 -0.530765 17 1 0 1.832835 -1.614220 -1.395026 18 6 0 -0.340637 -0.055964 1.393207 19 1 0 -1.060756 0.384075 2.084182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.865201 0.000000 3 C 1.423336 2.480058 0.000000 4 H 1.090992 3.954626 2.168168 0.000000 5 H 2.173457 3.465425 1.086585 2.478019 0.000000 6 S 2.878870 2.997368 3.167085 3.561038 3.952589 7 O 2.962353 2.400960 2.550927 3.803372 3.230434 8 O 3.893608 3.554401 4.382617 4.570697 5.273730 9 C 2.466566 1.483753 2.871268 3.454035 3.955705 10 C 3.644312 2.488341 4.186768 4.512997 5.263625 11 H 4.559381 2.777168 4.881399 5.488517 5.945243 12 H 4.012629 3.486605 4.839541 4.694425 5.892857 13 C 4.201186 1.341563 3.674200 5.288021 4.546630 14 H 4.905062 2.138172 4.595721 5.981712 5.530111 15 H 4.855231 2.136550 4.043813 5.919787 4.733366 16 C 2.415923 1.488362 1.375158 3.389312 2.143201 17 H 3.414814 2.207851 2.159776 4.299862 2.505565 18 C 1.372559 2.505547 2.422124 2.148657 3.395062 19 H 2.147854 3.479976 3.419454 2.495692 4.304305 6 7 8 9 10 6 S 0.000000 7 O 1.451740 0.000000 8 O 1.424574 2.609847 0.000000 9 C 2.746205 2.906661 2.978867 0.000000 10 C 3.668299 4.042416 3.383223 1.341991 0.000000 11 H 4.394616 4.578319 4.001850 2.138594 1.079940 12 H 4.091548 4.757569 3.610552 2.135500 1.080100 13 C 3.956491 3.229301 4.252937 2.488943 2.964466 14 H 4.487121 4.015501 4.450574 2.776919 2.732555 15 H 4.583957 3.576677 5.012007 3.488026 4.044464 16 C 3.006683 1.987122 4.063428 2.525389 3.783485 17 H 3.691573 2.377620 4.759855 3.498746 4.673884 18 C 2.409035 2.922178 2.965874 1.476614 2.453908 19 H 2.888609 3.768309 3.084052 2.190805 2.662981 11 12 13 14 15 11 H 0.000000 12 H 1.801366 0.000000 13 C 2.734591 4.043329 0.000000 14 H 2.133085 3.756681 1.081347 0.000000 15 H 3.760221 5.123678 1.080588 1.803190 0.000000 16 C 4.232566 4.659118 2.454290 3.465350 2.712908 17 H 4.959667 5.618592 2.667819 3.747707 2.473154 18 C 3.461079 2.720376 3.765821 4.218443 4.640057 19 H 3.742248 2.475810 4.650166 4.932726 5.595482 16 17 18 19 16 C 0.000000 17 H 1.089535 0.000000 18 C 2.785305 3.863468 0.000000 19 H 3.873265 4.946812 1.090713 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 -0.182587 -1.350774 1.563312 2 6 0 1.378677 0.049546 -0.388850 3 6 0 0.478676 -2.071290 0.529159 4 1 0 -0.718898 -1.912432 2.329584 5 1 0 0.425140 -3.156492 0.517384 6 16 0 -1.617037 0.075841 -0.484861 7 8 0 -0.709333 -0.726970 -1.284309 8 8 0 -1.874308 1.476745 -0.511151 9 6 0 0.740898 0.780649 0.733758 10 6 0 1.062302 2.038903 1.072041 11 1 0 1.807601 2.625657 0.555785 12 1 0 0.593573 2.572864 1.885549 13 6 0 2.224375 0.622503 -1.258508 14 1 0 2.517103 1.662354 -1.210201 15 1 0 2.679086 0.093094 -2.083514 16 6 0 1.010444 -1.384893 -0.537210 17 1 0 1.356609 -1.893979 -1.436148 18 6 0 -0.260985 0.018322 1.505430 19 1 0 -0.829293 0.579490 2.248243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2673715 1.1161933 0.9653332 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 350.1168457294 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986926 0.054257 -0.025529 0.149605 Ang= 18.55 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) = 0.984966560111E-02 A.U. after 17 cycles NFock= 16 Conv=0.65D-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 -0.002305801 0.000023631 0.000255064 2 6 0.005149268 0.000751017 -0.003149100 3 6 0.001071139 -0.005070316 -0.002703837 4 1 -0.000044807 0.000065402 -0.000111820 5 1 -0.000008284 0.000025659 0.000788330 6 16 -0.001007605 0.004080574 -0.001042480 7 8 -0.010501622 -0.004855033 -0.007225882 8 8 -0.002958116 -0.000729993 -0.001361665 9 6 0.000129407 0.001718071 0.001374530 10 6 0.000008891 0.000085425 -0.000049473 11 1 -0.000043745 -0.000054357 -0.000015175 12 1 0.000026886 -0.000063928 -0.000022433 13 6 0.001078069 0.000349622 0.000448844 14 1 0.000104978 -0.000218710 0.000080457 15 1 -0.000151263 0.000090207 0.000086455 16 6 0.006930670 0.005184169 0.007530897 17 1 -0.000359270 -0.000419518 -0.000211654 18 6 0.003756850 -0.000932833 0.006366156 19 1 -0.000875646 -0.000029088 -0.001037213 ------------------------------------------------------------------- Cartesian Forces: Max 0.010501622 RMS 0.002928810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016781014 RMS 0.003307968 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00376 0.00040 0.00463 0.01013 0.01270 Eigenvalues --- 0.01706 0.01782 0.01862 0.01946 0.02016 Eigenvalues --- 0.02240 0.02377 0.02877 0.04348 0.04473 Eigenvalues --- 0.05007 0.06791 0.08439 0.08543 0.08639 Eigenvalues --- 0.08851 0.10234 0.10589 0.10785 0.10857 Eigenvalues --- 0.11004 0.13879 0.15089 0.15331 0.16772 Eigenvalues --- 0.18175 0.25477 0.26136 0.26500 0.26846 Eigenvalues --- 0.26891 0.27313 0.27926 0.28039 0.28060 Eigenvalues --- 0.36295 0.37854 0.40313 0.40995 0.48178 Eigenvalues --- 0.51439 0.62115 0.66710 0.75348 0.76378 Eigenvalues --- 0.93047 Eigenvectors required to have negative eigenvalues: R11 D30 D31 D32 D23 1 0.51437 -0.30846 -0.27670 -0.27589 -0.26745 D37 D17 D39 D5 A22 1 -0.22870 0.21756 -0.21484 0.19642 -0.19556 RFO step: Lambda0=2.320938007D-03 Lambda=-9.21025196D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12099568 RMS(Int)= 0.05568628 Iteration 2 RMS(Cart)= 0.07974681 RMS(Int)= 0.01855733 Iteration 3 RMS(Cart)= 0.04197083 RMS(Int)= 0.00137743 Iteration 4 RMS(Cart)= 0.00214827 RMS(Int)= 0.00058952 Iteration 5 RMS(Cart)= 0.00000550 RMS(Int)= 0.00058952 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68972 0.00151 0.00000 0.00996 0.00980 2.69952 R2 2.06168 -0.00009 0.00000 -0.00309 -0.00309 2.05859 R3 2.59376 -0.00009 0.00000 -0.00372 -0.00349 2.59027 R4 2.80389 0.00317 0.00000 0.00771 0.00789 2.81177 R5 2.53519 0.00035 0.00000 -0.00255 -0.00255 2.53264 R6 2.81260 0.00134 0.00000 -0.00883 -0.00901 2.80358 R7 2.05335 -0.00003 0.00000 -0.00162 -0.00162 2.05173 R8 2.59867 0.00206 0.00000 0.00524 0.00484 2.60351 R9 2.74339 0.00324 0.00000 -0.02708 -0.02708 2.71631 R10 2.69205 0.00045 0.00000 -0.02241 -0.02241 2.66965 R11 3.75512 0.01678 0.00000 0.00787 0.00787 3.76299 R12 2.53600 -0.00005 0.00000 0.00017 0.00017 2.53617 R13 2.79040 0.00281 0.00000 0.00054 0.00085 2.79124 R14 2.04079 -0.00006 0.00000 -0.00181 -0.00181 2.03898 R15 2.04109 -0.00006 0.00000 -0.00074 -0.00074 2.04035 R16 2.04345 -0.00020 0.00000 0.00089 0.00089 2.04434 R17 2.04202 -0.00018 0.00000 0.00121 0.00121 2.04322 R18 2.05892 0.00017 0.00000 -0.00062 -0.00062 2.05830 R19 2.06115 -0.00009 0.00000 -0.00436 -0.00436 2.05679 A1 2.06928 0.00012 0.00000 0.00172 0.00237 2.07164 A2 2.09536 -0.00021 0.00000 -0.00323 -0.00447 2.09089 A3 2.11187 0.00028 0.00000 0.00200 0.00257 2.11444 A4 2.15434 0.00073 0.00000 0.00202 0.00265 2.15699 A5 2.03081 -0.00183 0.00000 -0.00609 -0.00756 2.02325 A6 2.09781 0.00112 0.00000 0.00450 0.00513 2.10294 A7 2.08352 -0.00012 0.00000 0.00377 0.00435 2.08787 A8 2.08335 -0.00010 0.00000 -0.01160 -0.01373 2.06962 A9 2.10500 0.00041 0.00000 0.00149 0.00215 2.10714 A10 2.27387 0.00344 0.00000 0.14168 0.14168 2.41555 A11 2.11436 0.01535 0.00000 0.03585 0.03585 2.15020 A12 2.15288 -0.00033 0.00000 -0.00212 -0.00171 2.15117 A13 2.01824 0.00059 0.00000 -0.00548 -0.00637 2.01187 A14 2.11159 -0.00026 0.00000 0.00721 0.00761 2.11920 A15 2.15820 -0.00002 0.00000 0.00306 0.00305 2.16124 A16 2.15249 -0.00004 0.00000 -0.00257 -0.00258 2.14990 A17 1.97246 0.00005 0.00000 -0.00041 -0.00042 1.97204 A18 2.15602 0.00001 0.00000 0.00060 0.00058 2.15659 A19 2.15429 0.00001 0.00000 -0.00018 -0.00020 2.15409 A20 1.97286 -0.00001 0.00000 -0.00036 -0.00038 1.97248 A21 2.09374 0.00105 0.00000 -0.01195 -0.01259 2.08114 A22 1.50325 0.00977 0.00000 0.14697 0.14707 1.65032 A23 2.04200 -0.00003 0.00000 0.00497 0.00558 2.04758 A24 1.69324 -0.00117 0.00000 -0.06719 -0.06700 1.62624 A25 2.12873 -0.00154 0.00000 -0.00022 -0.00094 2.12779 A26 1.69056 -0.00552 0.00000 -0.03779 -0.03894 1.65162 A27 2.09237 0.00050 0.00000 -0.01125 -0.01187 2.08050 A28 2.11092 0.00001 0.00000 0.00845 0.00864 2.11955 A29 2.03065 -0.00014 0.00000 0.00920 0.00950 2.04015 D1 0.01361 -0.00153 0.00000 -0.03647 -0.03628 -0.02267 D2 2.99513 -0.00017 0.00000 -0.08074 -0.08039 2.91474 D3 -3.00530 -0.00326 0.00000 -0.04100 -0.04082 -3.04612 D4 -0.02378 -0.00190 0.00000 -0.08527 -0.08493 -0.10870 D5 -0.42685 0.00163 0.00000 -0.01006 -0.00961 -0.43645 D6 3.05878 0.00039 0.00000 -0.03341 -0.03324 3.02555 D7 2.84048 -0.00012 0.00000 -0.01467 -0.01423 2.82625 D8 0.04292 -0.00136 0.00000 -0.03802 -0.03786 0.00506 D9 -0.13313 0.00117 0.00000 -0.03708 -0.03703 -0.17016 D10 3.04131 0.00152 0.00000 -0.02367 -0.02370 3.01761 D11 3.03135 0.00000 0.00000 -0.05898 -0.05893 2.97241 D12 -0.07740 0.00035 0.00000 -0.04557 -0.04560 -0.12300 D13 0.00765 -0.00046 0.00000 -0.00074 -0.00080 0.00685 D14 -3.12757 -0.00053 0.00000 -0.01425 -0.01432 3.14130 D15 3.12552 0.00072 0.00000 0.02183 0.02189 -3.13577 D16 -0.00970 0.00065 0.00000 0.00832 0.00838 -0.00132 D17 -0.35196 -0.00079 0.00000 -0.04621 -0.04599 -0.39795 D18 1.32132 0.00344 0.00000 -0.03952 -0.03993 1.28139 D19 2.99221 0.00218 0.00000 -0.00776 -0.00732 2.98489 D20 2.81173 -0.00192 0.00000 -0.06733 -0.06713 2.74460 D21 -1.79818 0.00231 0.00000 -0.06063 -0.06108 -1.85926 D22 -0.12729 0.00106 0.00000 -0.02888 -0.02847 -0.15576 D23 0.41715 0.00192 0.00000 0.11443 0.11416 0.53131 D24 -1.14609 -0.00887 0.00000 -0.01602 -0.01595 -1.16204 D25 -2.93736 -0.00101 0.00000 0.07453 0.07434 -2.86302 D26 -2.88653 0.00325 0.00000 0.06979 0.06974 -2.81679 D27 1.83342 -0.00754 0.00000 -0.06066 -0.06038 1.77304 D28 0.04214 0.00032 0.00000 0.02989 0.02991 0.07206 D29 1.80959 0.00626 0.00000 0.03257 0.03257 1.84216 D30 -1.08560 0.00137 0.00000 0.50683 0.50840 -0.57720 D31 1.00421 0.00344 0.00000 0.51045 0.50746 1.51166 D32 -3.12332 0.00033 0.00000 0.48647 0.48790 -2.63542 D33 0.00366 0.00020 0.00000 0.01035 0.01038 0.01404 D34 3.13491 0.00019 0.00000 0.01983 0.01986 -3.12842 D35 3.11071 -0.00015 0.00000 -0.00399 -0.00402 3.10669 D36 -0.04123 -0.00016 0.00000 0.00549 0.00546 -0.03577 D37 0.46206 -0.00061 0.00000 0.07529 0.07518 0.53724 D38 -3.00823 0.00060 0.00000 0.09769 0.09783 -2.91041 D39 -2.64753 -0.00027 0.00000 0.08853 0.08843 -2.55910 D40 0.16536 0.00094 0.00000 0.11094 0.11108 0.27644 Item Value Threshold Converged? Maximum Force 0.016781 0.000450 NO RMS Force 0.003308 0.000300 NO Maximum Displacement 1.195985 0.001800 NO RMS Displacement 0.176205 0.001200 NO Predicted change in Energy=-5.439485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038208 -1.374781 1.522846 2 6 0 1.372072 0.316282 -0.366933 3 6 0 0.910514 -1.933581 0.539227 4 1 0 -0.422646 -2.040243 2.251868 5 1 0 1.115229 -2.999808 0.547018 6 16 0 -1.557037 -0.139585 -0.869791 7 8 0 -0.574030 -1.107967 -1.272378 8 8 0 -2.170278 1.022114 -1.389559 9 6 0 0.585712 0.894314 0.756208 10 6 0 0.708707 2.167684 1.161902 11 1 0 1.374985 2.882308 0.704090 12 1 0 0.146045 2.582682 1.984674 13 6 0 2.130417 1.048159 -1.194851 14 1 0 2.240514 2.121287 -1.113553 15 1 0 2.701012 0.625229 -2.010082 16 6 0 1.275789 -1.154419 -0.536688 17 1 0 1.717004 -1.583842 -1.435184 18 6 0 -0.311982 -0.051567 1.449872 19 1 0 -1.056055 0.376535 2.118981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.865336 0.000000 3 C 1.428525 2.469017 0.000000 4 H 1.089358 3.953776 2.172978 0.000000 5 H 2.180121 3.449308 1.085729 2.488441 0.000000 6 S 3.129733 3.006719 3.360440 3.826761 4.162839 7 O 2.873901 2.575972 2.483429 3.648612 3.121355 8 O 4.370884 3.753958 4.684829 5.068752 5.542629 9 C 2.456885 1.487927 2.854745 3.444621 3.935522 10 C 3.623383 2.490999 4.153171 4.491619 5.219800 11 H 4.536533 2.780572 4.841043 5.464303 5.889943 12 H 3.985778 3.488519 4.803162 4.665430 5.845542 13 C 4.199268 1.340216 3.658683 5.285474 4.522250 14 H 4.901351 2.137681 4.576302 5.978028 5.499944 15 H 4.855116 2.135760 4.031423 5.918294 4.711089 16 C 2.412850 1.483593 1.377720 3.383107 2.146080 17 H 3.407639 2.206947 2.161259 4.287279 2.509226 18 C 1.370712 2.504421 2.421930 2.147156 3.397675 19 H 2.149394 3.475514 3.420476 2.501936 4.311059 6 7 8 9 10 6 S 0.000000 7 O 1.437408 0.000000 8 O 1.412717 2.664392 0.000000 9 C 2.881700 3.077222 3.495158 0.000000 10 C 3.819013 4.277969 4.013830 1.342083 0.000000 11 H 4.495074 4.860800 4.518027 2.139576 1.078983 12 H 4.296417 4.974715 4.380202 2.133782 1.079707 13 C 3.887636 3.459613 4.305178 2.493273 2.971343 14 H 4.426326 4.286604 4.554059 2.782057 2.743407 15 H 4.473945 3.778105 4.926665 3.492744 4.050917 16 C 3.027499 1.991289 4.164140 2.518946 3.774010 17 H 3.622829 2.345592 4.680176 3.496180 4.672844 18 C 2.634150 2.931773 3.559273 1.477063 2.459636 19 H 3.074105 3.733284 3.737394 2.195597 2.690464 11 12 13 14 15 11 H 0.000000 12 H 1.799991 0.000000 13 C 2.746043 4.049923 0.000000 14 H 2.152236 3.768116 1.081820 0.000000 15 H 3.770873 5.130064 1.081227 1.803888 0.000000 16 C 4.224278 4.647527 2.452532 3.463195 2.714645 17 H 4.963866 5.614559 2.675089 3.755728 2.485715 18 C 3.465497 2.726733 3.764208 4.219915 4.637614 19 H 3.767064 2.515982 4.646091 4.935667 5.588073 16 17 18 19 16 C 0.000000 17 H 1.089207 0.000000 18 C 2.771951 3.845542 0.000000 19 H 3.851479 4.915793 1.088404 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 0.552845 -1.586186 1.335105 2 6 0 1.179032 0.304244 -0.725068 3 6 0 0.898618 -2.032039 0.022726 4 1 0 0.358919 -2.330717 2.106316 5 1 0 0.982765 -3.095737 -0.177955 6 16 0 -1.735920 0.053334 -0.031919 7 8 0 -1.097267 -0.887099 -0.911607 8 8 0 -2.387721 1.303888 -0.115813 9 6 0 0.969303 0.744987 0.680523 10 6 0 1.369699 1.938795 1.144949 11 1 0 1.864188 2.683384 0.540570 12 1 0 1.227429 2.252743 2.168161 13 6 0 1.610979 1.116084 -1.700012 14 1 0 1.849985 2.160020 -1.547014 15 1 0 1.762711 0.792852 -2.720576 16 6 0 0.877879 -1.120262 -1.009914 17 1 0 0.877770 -1.432160 -2.053509 18 6 0 0.335497 -0.252710 1.566302 19 1 0 -0.032254 0.104482 2.526405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2439905 1.0207929 0.8964727 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 345.4774239321 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985136 -0.068848 -0.147306 -0.055397 Ang= -19.78 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) = 0.126855088899E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-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 -0.006168903 0.009869240 0.002384897 2 6 -0.003180453 0.001168075 -0.003330338 3 6 0.001650416 -0.002449078 -0.011487391 4 1 -0.000498598 -0.000357631 -0.000764061 5 1 -0.000841551 -0.000103714 0.000584942 6 16 -0.001668092 -0.006700952 0.003136016 7 8 -0.014226165 0.007595252 -0.012616591 8 8 0.003554883 -0.001337924 0.000745330 9 6 -0.004187947 -0.001026402 -0.002726986 10 6 -0.001423702 -0.000626178 -0.000606848 11 1 0.000326034 -0.000144360 0.000102937 12 1 0.000084754 0.000023683 -0.000026571 13 6 0.001286427 0.000990906 -0.000390290 14 1 0.000142004 -0.000363856 0.000085074 15 1 -0.000335663 0.000187872 0.000068699 16 6 0.015668027 -0.004701384 0.016009584 17 1 0.000540317 -0.000342148 0.000348480 18 6 0.009751267 -0.001235853 0.010348891 19 1 -0.000473056 -0.000445548 -0.001865775 ------------------------------------------------------------------- Cartesian Forces: Max 0.016009584 RMS 0.005235306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014679662 RMS 0.002643002 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00283 0.00396 0.00999 0.01073 0.01207 Eigenvalues --- 0.01705 0.01829 0.01939 0.01960 0.02019 Eigenvalues --- 0.02350 0.02669 0.03068 0.04358 0.04483 Eigenvalues --- 0.05083 0.06890 0.08364 0.08542 0.08617 Eigenvalues --- 0.08902 0.10219 0.10587 0.10770 0.10844 Eigenvalues --- 0.11013 0.13695 0.15033 0.15326 0.16724 Eigenvalues --- 0.18173 0.25413 0.26135 0.26486 0.26846 Eigenvalues --- 0.26891 0.27293 0.27925 0.28032 0.28047 Eigenvalues --- 0.36314 0.37816 0.40390 0.40983 0.48162 Eigenvalues --- 0.51466 0.61999 0.66635 0.75352 0.76373 Eigenvalues --- 0.92990 Eigenvectors required to have negative eigenvalues: R11 D31 D32 D30 D17 1 0.47549 0.32846 0.31748 0.28595 0.28432 D20 D23 D5 D26 D7 1 0.23392 -0.21687 0.20573 -0.16232 0.15830 RFO step: Lambda0=7.743838486D-03 Lambda=-1.08834031D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16095083 RMS(Int)= 0.05261367 Iteration 2 RMS(Cart)= 0.08644817 RMS(Int)= 0.01586023 Iteration 3 RMS(Cart)= 0.03418014 RMS(Int)= 0.00166467 Iteration 4 RMS(Cart)= 0.00144011 RMS(Int)= 0.00142316 Iteration 5 RMS(Cart)= 0.00000235 RMS(Int)= 0.00142316 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00142316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69952 0.00832 0.00000 -0.01394 -0.01301 2.68651 R2 2.05859 -0.00008 0.00000 0.00181 0.00181 2.06040 R3 2.59027 -0.00508 0.00000 0.00689 0.00814 2.59841 R4 2.81177 0.00034 0.00000 -0.00330 -0.00424 2.80753 R5 2.53264 0.00121 0.00000 0.00037 0.00037 2.53301 R6 2.80358 0.00184 0.00000 0.01516 0.01376 2.81735 R7 2.05173 -0.00005 0.00000 0.00013 0.00013 2.05186 R8 2.60351 -0.00460 0.00000 0.00717 0.00685 2.61036 R9 2.71631 -0.00562 0.00000 0.01889 0.01889 2.73520 R10 2.66965 -0.00292 0.00000 0.00442 0.00442 2.67407 R11 3.76299 0.01468 0.00000 -0.11726 -0.11726 3.64573 R12 2.53617 -0.00096 0.00000 -0.00091 -0.00091 2.53526 R13 2.79124 -0.00289 0.00000 0.00159 0.00218 2.79342 R14 2.03898 0.00006 0.00000 0.00054 0.00054 2.03953 R15 2.04035 -0.00006 0.00000 0.00000 0.00000 2.04035 R16 2.04434 -0.00034 0.00000 -0.00079 -0.00079 2.04356 R17 2.04322 -0.00030 0.00000 -0.00142 -0.00142 2.04180 R18 2.05830 0.00007 0.00000 -0.00179 -0.00179 2.05652 R19 2.05679 -0.00100 0.00000 0.00148 0.00148 2.05826 A1 2.07164 -0.00092 0.00000 0.00377 0.00442 2.07606 A2 2.09089 0.00133 0.00000 -0.00535 -0.00699 2.08390 A3 2.11444 -0.00035 0.00000 -0.00123 -0.00051 2.11392 A4 2.15699 -0.00061 0.00000 0.00379 0.00703 2.16402 A5 2.02325 0.00048 0.00000 0.00285 -0.00373 2.01953 A6 2.10294 0.00013 0.00000 -0.00665 -0.00341 2.09953 A7 2.08787 0.00028 0.00000 0.00281 0.00450 2.09237 A8 2.06962 -0.00146 0.00000 0.00091 -0.00218 2.06744 A9 2.10714 0.00148 0.00000 -0.00559 -0.00422 2.10292 A10 2.41555 -0.00379 0.00000 -0.03216 -0.03216 2.38340 A11 2.15020 -0.00401 0.00000 -0.03443 -0.03443 2.11578 A12 2.15117 -0.00014 0.00000 0.00476 0.00701 2.15817 A13 2.01187 0.00089 0.00000 -0.00254 -0.00710 2.00477 A14 2.11920 -0.00079 0.00000 -0.00177 0.00048 2.11969 A15 2.16124 -0.00022 0.00000 -0.00163 -0.00163 2.15962 A16 2.14990 0.00018 0.00000 0.00139 0.00139 2.15130 A17 1.97204 0.00005 0.00000 0.00023 0.00023 1.97227 A18 2.15659 0.00000 0.00000 -0.00098 -0.00099 2.15560 A19 2.15409 0.00005 0.00000 0.00117 0.00117 2.15526 A20 1.97248 -0.00004 0.00000 -0.00022 -0.00022 1.97226 A21 2.08114 0.00064 0.00000 -0.04202 -0.04623 2.03491 A22 1.65032 -0.00071 0.00000 -0.03355 -0.03113 1.61919 A23 2.04758 -0.00150 0.00000 0.01780 0.01835 2.06593 A24 1.62624 0.00031 0.00000 0.14639 0.14687 1.77311 A25 2.12779 0.00124 0.00000 0.00696 0.00784 2.13563 A26 1.65162 -0.00109 0.00000 -0.04692 -0.04782 1.60380 A27 2.08050 0.00098 0.00000 -0.00435 -0.00673 2.07377 A28 2.11955 0.00029 0.00000 -0.00356 -0.00276 2.11680 A29 2.04015 -0.00017 0.00000 -0.00365 -0.00290 2.03725 D1 -0.02267 -0.00105 0.00000 0.04465 0.04431 0.02164 D2 2.91474 0.00079 0.00000 0.03382 0.03370 2.94844 D3 -3.04612 -0.00154 0.00000 0.07135 0.07058 -2.97554 D4 -0.10870 0.00030 0.00000 0.06051 0.05997 -0.04873 D5 -0.43645 0.00311 0.00000 -0.08429 -0.08389 -0.52035 D6 3.02555 -0.00084 0.00000 -0.04175 -0.04150 2.98405 D7 2.82625 0.00264 0.00000 -0.05726 -0.05737 2.76888 D8 0.00506 -0.00132 0.00000 -0.01472 -0.01497 -0.00991 D9 -0.17016 0.00069 0.00000 0.18560 0.18559 0.01542 D10 3.01761 0.00171 0.00000 0.17471 0.17480 -3.09078 D11 2.97241 -0.00004 0.00000 0.20061 0.20049 -3.11028 D12 -0.12300 0.00098 0.00000 0.18972 0.18970 0.06670 D13 0.00685 -0.00020 0.00000 0.01975 0.01970 0.02654 D14 3.14130 -0.00017 0.00000 0.01379 0.01374 -3.12815 D15 -3.13577 0.00056 0.00000 0.00409 0.00414 -3.13163 D16 -0.00132 0.00059 0.00000 -0.00187 -0.00182 -0.00314 D17 -0.39795 0.00195 0.00000 -0.21096 -0.21012 -0.60807 D18 1.28139 0.00198 0.00000 -0.06704 -0.06679 1.21460 D19 2.98489 0.00014 0.00000 -0.13550 -0.13575 2.84913 D20 2.74460 0.00125 0.00000 -0.19645 -0.19581 2.54879 D21 -1.85926 0.00128 0.00000 -0.05254 -0.05248 -1.91174 D22 -0.15576 -0.00056 0.00000 -0.12099 -0.12145 -0.27720 D23 0.53131 -0.00355 0.00000 0.08523 0.08276 0.61407 D24 -1.16204 -0.00298 0.00000 0.04558 0.04675 -1.11529 D25 -2.86302 -0.00206 0.00000 0.00727 0.00625 -2.85677 D26 -2.81679 -0.00184 0.00000 0.07530 0.07314 -2.74365 D27 1.77304 -0.00127 0.00000 0.03565 0.03713 1.81017 D28 0.07206 -0.00035 0.00000 -0.00266 -0.00337 0.06869 D29 1.84216 -0.00374 0.00000 0.24679 0.24679 2.08895 D30 -0.57720 -0.00558 0.00000 -0.46161 -0.45932 -1.03653 D31 1.51166 -0.00498 0.00000 -0.48963 -0.49103 1.02064 D32 -2.63542 -0.00382 0.00000 -0.46889 -0.46979 -3.10520 D33 0.01404 0.00023 0.00000 -0.00768 -0.00756 0.00648 D34 -3.12842 0.00055 0.00000 -0.00929 -0.00917 -3.13759 D35 3.10669 -0.00081 0.00000 0.00386 0.00374 3.11043 D36 -0.03577 -0.00049 0.00000 0.00224 0.00213 -0.03364 D37 0.53724 -0.00390 0.00000 -0.04986 -0.05025 0.48699 D38 -2.91041 -0.00005 0.00000 -0.09047 -0.09067 -3.00107 D39 -2.55910 -0.00291 0.00000 -0.06072 -0.06097 -2.62007 D40 0.27644 0.00093 0.00000 -0.10133 -0.10139 0.17505 Item Value Threshold Converged? Maximum Force 0.014680 0.000450 NO RMS Force 0.002643 0.000300 NO Maximum Displacement 1.094274 0.001800 NO RMS Displacement 0.205526 0.001200 NO Predicted change in Energy=-7.838482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072225 -1.359482 1.494014 2 6 0 1.423166 0.298733 -0.369475 3 6 0 0.890704 -1.930003 0.481264 4 1 0 -0.338706 -2.008078 2.268126 5 1 0 1.080031 -2.999159 0.477152 6 16 0 -1.588310 -0.233332 -0.672937 7 8 0 -0.518831 -0.868678 -1.412891 8 8 0 -2.383427 0.929102 -0.810494 9 6 0 0.559372 0.905260 0.676103 10 6 0 0.588836 2.206304 1.002165 11 1 0 1.237933 2.927964 0.530250 12 1 0 -0.039439 2.639772 1.765807 13 6 0 2.330322 0.982203 -1.081259 14 1 0 2.530194 2.035461 -0.939374 15 1 0 2.946053 0.535208 -1.848391 16 6 0 1.214610 -1.156665 -0.616527 17 1 0 1.605929 -1.586240 -1.536661 18 6 0 -0.322949 -0.047172 1.382862 19 1 0 -1.063534 0.379605 2.057932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.836778 0.000000 3 C 1.421641 2.444286 0.000000 4 H 1.090317 3.922054 2.170351 0.000000 5 H 2.176746 3.422076 1.085797 2.490512 0.000000 6 S 2.953178 3.073137 3.218134 3.655281 4.011551 7 O 3.006714 2.494577 2.588634 3.857534 3.266125 8 O 4.071682 3.883556 4.534650 4.720785 5.393033 9 C 2.456694 1.485681 2.861199 3.439276 3.944002 10 C 3.636431 2.493257 4.179892 4.497111 5.254879 11 H 4.546417 2.785080 4.870607 5.465392 5.929463 12 H 4.010034 3.489857 4.837154 4.684484 5.891637 13 C 4.149038 1.340410 3.604847 5.223396 4.454561 14 H 4.846506 2.136942 4.520071 5.904985 5.427422 15 H 4.797959 2.135954 3.965983 5.848390 4.624061 16 C 2.408435 1.490876 1.381344 3.385103 2.146865 17 H 3.404212 2.224601 2.168350 4.293712 2.515622 18 C 1.375017 2.497849 2.414722 2.151532 3.391591 19 H 2.152295 3.475992 3.411630 2.504114 4.302300 6 7 8 9 10 6 S 0.000000 7 O 1.447406 0.000000 8 O 1.415057 2.659250 0.000000 9 C 2.780079 2.945042 3.297060 0.000000 10 C 3.673929 4.063857 3.708278 1.341604 0.000000 11 H 4.407846 4.612646 4.348252 2.138470 1.079270 12 H 4.074457 4.758482 3.880464 2.134142 1.079709 13 C 4.123097 3.413709 4.721818 2.496098 2.978566 14 H 4.709616 4.237309 5.038284 2.787698 2.750933 15 H 4.746872 3.763771 5.443871 3.493746 4.058904 16 C 2.951624 1.929236 4.163402 2.520270 3.784351 17 H 3.574849 2.246067 4.771710 3.492733 4.675843 18 C 2.421178 2.920527 3.163778 1.478216 2.460576 19 H 2.847582 3.728475 3.204985 2.195356 2.679888 11 12 13 14 15 11 H 0.000000 12 H 1.800371 0.000000 13 C 2.752501 4.058212 0.000000 14 H 2.150882 3.779710 1.081403 0.000000 15 H 3.781651 5.138558 1.080473 1.802778 0.000000 16 C 4.242621 4.654147 2.456734 3.467659 2.716214 17 H 4.978512 5.610054 2.707219 3.785199 2.528567 18 C 3.466228 2.728863 3.764485 4.227359 4.633199 19 H 3.758284 2.498492 4.662178 4.963928 5.600033 16 17 18 19 16 C 0.000000 17 H 1.088262 0.000000 18 C 2.755470 3.822684 0.000000 19 H 3.834423 4.889957 1.089186 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 0.120286 -1.271891 1.634928 2 6 0 1.406281 0.142673 -0.460909 3 6 0 0.740999 -1.973516 0.565581 4 1 0 -0.261299 -1.836903 2.485779 5 1 0 0.810049 -3.056656 0.597112 6 16 0 -1.659724 -0.050394 -0.380208 7 8 0 -0.765107 -0.834261 -1.204947 8 8 0 -2.333454 1.189453 -0.486284 9 6 0 0.748839 0.886587 0.644355 10 6 0 0.960470 2.187677 0.893911 11 1 0 1.622017 2.809971 0.310876 12 1 0 0.481827 2.721258 1.701354 13 6 0 2.288799 0.687593 -1.309981 14 1 0 2.618789 1.715648 -1.249636 15 1 0 2.753157 0.141892 -2.118686 16 6 0 1.010757 -1.287762 -0.602787 17 1 0 1.236919 -1.796487 -1.537861 18 6 0 -0.139280 0.071654 1.500073 19 1 0 -0.740291 0.607961 2.233207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3087733 1.0354436 0.9083877 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 347.5325992685 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988938 0.087096 0.119975 0.004658 Ang= 17.06 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) = 0.117619871619E-01 A.U. after 17 cycles NFock= 16 Conv=0.89D-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 -0.001426814 -0.002390599 -0.002405971 2 6 -0.001286866 0.002882668 -0.008592411 3 6 -0.006878883 -0.007281154 -0.003010758 4 1 -0.000025365 -0.000029837 -0.000367011 5 1 -0.000312868 0.000026646 0.001187460 6 16 -0.003734435 -0.001792044 0.002577306 7 8 -0.003336937 -0.001628821 -0.002842307 8 8 0.001871646 0.001236943 0.000548469 9 6 -0.001924572 -0.000384348 -0.000419146 10 6 -0.000327542 -0.000480324 -0.000628409 11 1 0.000061677 0.000006268 -0.000107563 12 1 -0.000034061 0.000040390 0.000092302 13 6 0.000678027 0.000135890 0.001225403 14 1 0.000117779 -0.000241305 0.000151445 15 1 -0.000279271 0.000035406 -0.000133494 16 6 0.012548531 0.005191945 0.007707257 17 1 0.001723634 0.000031377 -0.000136687 18 6 0.002370024 0.004671778 0.004979527 19 1 0.000196298 -0.000030879 0.000174590 ------------------------------------------------------------------- Cartesian Forces: Max 0.012548531 RMS 0.003149661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006517978 RMS 0.001926189 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00447 0.00395 0.01004 0.01129 0.01384 Eigenvalues --- 0.01705 0.01832 0.01944 0.01992 0.02018 Eigenvalues --- 0.02358 0.02604 0.03003 0.04358 0.04480 Eigenvalues --- 0.05129 0.06886 0.08298 0.08542 0.08607 Eigenvalues --- 0.08894 0.10207 0.10572 0.10753 0.10833 Eigenvalues --- 0.10989 0.13555 0.15054 0.15326 0.16554 Eigenvalues --- 0.18123 0.25467 0.26130 0.26479 0.26846 Eigenvalues --- 0.26890 0.27286 0.27922 0.28024 0.28047 Eigenvalues --- 0.36235 0.37788 0.40400 0.40875 0.48175 Eigenvalues --- 0.51464 0.61802 0.66572 0.75352 0.76352 Eigenvalues --- 0.92830 Eigenvectors required to have negative eigenvalues: R11 D32 D31 D30 D17 1 0.51256 0.32926 0.32344 0.31302 0.25233 D20 D5 D23 D7 D11 1 0.22040 0.20464 -0.17077 0.16633 -0.15146 RFO step: Lambda0=3.194884234D-03 Lambda=-5.29053821D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.975 Iteration 1 RMS(Cart)= 0.14605002 RMS(Int)= 0.01865387 Iteration 2 RMS(Cart)= 0.04107460 RMS(Int)= 0.00164565 Iteration 3 RMS(Cart)= 0.00195029 RMS(Int)= 0.00072613 Iteration 4 RMS(Cart)= 0.00000671 RMS(Int)= 0.00072612 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68651 0.00070 0.00000 -0.04390 -0.04337 2.64315 R2 2.06040 -0.00023 0.00000 0.00100 0.00100 2.06140 R3 2.59841 0.00343 0.00000 0.04179 0.04179 2.64020 R4 2.80753 0.00143 0.00000 0.00395 0.00357 2.81110 R5 2.53301 -0.00035 0.00000 -0.00492 -0.00492 2.52809 R6 2.81735 0.00091 0.00000 0.00300 0.00227 2.81962 R7 2.05186 -0.00009 0.00000 -0.00649 -0.00649 2.04537 R8 2.61036 0.00324 0.00000 0.03795 0.03840 2.64876 R9 2.73520 0.00273 0.00000 0.06322 0.06322 2.79842 R10 2.67407 -0.00009 0.00000 0.02092 0.02092 2.69499 R11 3.64573 0.00423 0.00000 -0.23624 -0.23624 3.40949 R12 2.53526 -0.00058 0.00000 -0.00198 -0.00198 2.53328 R13 2.79342 0.00039 0.00000 0.01003 0.01022 2.80365 R14 2.03953 0.00009 0.00000 0.00088 0.00088 2.04041 R15 2.04035 0.00010 0.00000 0.00097 0.00097 2.04132 R16 2.04356 -0.00019 0.00000 0.00001 0.00001 2.04356 R17 2.04180 -0.00008 0.00000 -0.00053 -0.00053 2.04127 R18 2.05652 0.00072 0.00000 0.01061 0.01061 2.06713 R19 2.05826 -0.00004 0.00000 0.00423 0.00423 2.06249 A1 2.07606 -0.00033 0.00000 0.02025 0.02067 2.09673 A2 2.08390 0.00077 0.00000 0.00158 0.00045 2.08435 A3 2.11392 -0.00029 0.00000 -0.02083 -0.02022 2.09371 A4 2.16402 0.00029 0.00000 0.01758 0.01828 2.18230 A5 2.01953 -0.00160 0.00000 -0.03421 -0.03607 1.98346 A6 2.09953 0.00132 0.00000 0.01709 0.01776 2.11729 A7 2.09237 0.00037 0.00000 0.02474 0.02457 2.11694 A8 2.06744 -0.00259 0.00000 -0.03114 -0.03224 2.03520 A9 2.10292 0.00249 0.00000 0.01791 0.01761 2.12053 A10 2.38340 -0.00193 0.00000 -0.08195 -0.08195 2.30144 A11 2.11578 -0.00631 0.00000 0.02600 0.02600 2.14178 A12 2.15817 -0.00073 0.00000 -0.00039 -0.00011 2.15807 A13 2.00477 0.00075 0.00000 -0.00401 -0.00538 1.99939 A14 2.11969 -0.00002 0.00000 0.00576 0.00601 2.12570 A15 2.15962 -0.00012 0.00000 -0.00236 -0.00237 2.15724 A16 2.15130 0.00006 0.00000 0.00170 0.00169 2.15298 A17 1.97227 0.00005 0.00000 0.00064 0.00063 1.97290 A18 2.15560 0.00002 0.00000 -0.00367 -0.00368 2.15192 A19 2.15526 -0.00008 0.00000 0.00177 0.00175 2.15701 A20 1.97226 0.00006 0.00000 0.00201 0.00199 1.97425 A21 2.03491 0.00468 0.00000 0.04041 0.03885 2.07376 A22 1.61919 0.00063 0.00000 0.00767 0.00799 1.62718 A23 2.06593 -0.00291 0.00000 -0.01687 -0.01655 2.04938 A24 1.77311 -0.00652 0.00000 -0.01523 -0.01502 1.75809 A25 2.13563 -0.00088 0.00000 -0.03628 -0.03578 2.09985 A26 1.60380 0.00290 0.00000 0.04520 0.04531 1.64911 A27 2.07377 0.00167 0.00000 0.01563 0.01406 2.08783 A28 2.11680 -0.00046 0.00000 -0.02796 -0.02825 2.08854 A29 2.03725 -0.00035 0.00000 -0.01697 -0.01863 2.01862 D1 0.02164 -0.00017 0.00000 0.04501 0.04439 0.06603 D2 2.94844 0.00152 0.00000 0.10678 0.10614 3.05458 D3 -2.97554 -0.00127 0.00000 0.03904 0.03892 -2.93662 D4 -0.04873 0.00041 0.00000 0.10081 0.10067 0.05193 D5 -0.52035 0.00331 0.00000 -0.04928 -0.05012 -0.57046 D6 2.98405 0.00066 0.00000 0.04643 0.04466 3.02871 D7 2.76888 0.00218 0.00000 -0.05892 -0.05905 2.70983 D8 -0.00991 -0.00047 0.00000 0.03679 0.03572 0.02582 D9 0.01542 -0.00027 0.00000 0.19356 0.19227 0.20769 D10 -3.09078 -0.00040 0.00000 0.14986 0.14885 -2.94192 D11 -3.11028 -0.00136 0.00000 0.16041 0.15877 -2.95151 D12 0.06670 -0.00150 0.00000 0.11671 0.11536 0.18206 D13 0.02654 -0.00035 0.00000 -0.01305 -0.01370 0.01284 D14 -3.12815 -0.00031 0.00000 -0.00221 -0.00286 -3.13101 D15 -3.13163 0.00076 0.00000 0.02110 0.02176 -3.10987 D16 -0.00314 0.00081 0.00000 0.03194 0.03259 0.02946 D17 -0.60807 0.00333 0.00000 -0.08940 -0.08971 -0.69778 D18 1.21460 -0.00288 0.00000 -0.09537 -0.09519 1.11941 D19 2.84913 0.00053 0.00000 -0.04109 -0.04110 2.80803 D20 2.54879 0.00229 0.00000 -0.12126 -0.12184 2.42694 D21 -1.91174 -0.00392 0.00000 -0.12723 -0.12732 -2.03906 D22 -0.27720 -0.00051 0.00000 -0.07295 -0.07323 -0.35043 D23 0.61407 -0.00315 0.00000 -0.02360 -0.02371 0.59036 D24 -1.11529 -0.00171 0.00000 -0.03585 -0.03569 -1.15098 D25 -2.85677 -0.00056 0.00000 -0.06941 -0.06946 -2.92623 D26 -2.74365 -0.00173 0.00000 0.03939 0.03904 -2.70461 D27 1.81017 -0.00029 0.00000 0.02713 0.02706 1.83723 D28 0.06869 0.00086 0.00000 -0.00643 -0.00671 0.06198 D29 2.08895 -0.00403 0.00000 -0.12723 -0.12723 1.96172 D30 -1.03653 -0.00345 0.00000 -0.30392 -0.30296 -1.33949 D31 1.02064 0.00049 0.00000 -0.26266 -0.26333 0.75731 D32 -3.10520 -0.00079 0.00000 -0.29079 -0.29109 2.88689 D33 0.00648 -0.00005 0.00000 -0.01088 -0.01085 -0.00437 D34 -3.13759 -0.00005 0.00000 -0.02080 -0.02077 3.12482 D35 3.11043 0.00011 0.00000 0.03540 0.03537 -3.13738 D36 -0.03364 0.00011 0.00000 0.02547 0.02545 -0.00819 D37 0.48699 -0.00249 0.00000 -0.06362 -0.06556 0.42142 D38 -3.00107 -0.00001 0.00000 -0.15769 -0.15902 3.12309 D39 -2.62007 -0.00261 0.00000 -0.10612 -0.10795 -2.72802 D40 0.17505 -0.00013 0.00000 -0.20019 -0.20141 -0.02636 Item Value Threshold Converged? Maximum Force 0.006518 0.000450 NO RMS Force 0.001926 0.000300 NO Maximum Displacement 0.837494 0.001800 NO RMS Displacement 0.164301 0.001200 NO Predicted change in Energy=-1.030671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063310 -1.366746 1.429480 2 6 0 1.461551 0.322415 -0.386066 3 6 0 0.802562 -1.949741 0.395088 4 1 0 -0.316438 -1.982730 2.245756 5 1 0 0.959866 -3.019677 0.350367 6 16 0 -1.635413 -0.410861 -0.529410 7 8 0 -0.459836 -0.740713 -1.367366 8 8 0 -2.380621 0.794222 -0.367312 9 6 0 0.548253 0.936226 0.614927 10 6 0 0.496096 2.252383 0.864128 11 1 0 1.115580 2.980557 0.362300 12 1 0 -0.179612 2.694755 1.581486 13 6 0 2.479444 0.951387 -0.984407 14 1 0 2.742704 1.980550 -0.782029 15 1 0 3.122960 0.485030 -1.715990 16 6 0 1.162015 -1.111583 -0.669309 17 1 0 1.559166 -1.535632 -1.596144 18 6 0 -0.326258 -0.029079 1.325255 19 1 0 -0.991148 0.400036 2.076911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.846849 0.000000 3 C 1.398694 2.491417 0.000000 4 H 1.090848 3.924464 2.162919 0.000000 5 H 2.168059 3.458843 1.082362 2.509325 0.000000 6 S 2.763445 3.185816 3.027634 3.451379 3.783570 7 O 2.913408 2.405185 2.482265 3.823325 3.187450 8 O 3.724385 3.871077 4.271210 4.335947 5.120522 9 C 2.490451 1.487570 2.905479 3.453635 3.986049 10 C 3.688499 2.493966 4.239312 4.528276 5.317297 11 H 4.598390 2.783068 4.940333 5.498390 6.002266 12 H 4.071597 3.491801 4.893214 4.726398 5.955568 13 C 4.127747 1.337805 3.623739 5.182658 4.456465 14 H 4.824346 2.132499 4.538386 5.850933 5.427992 15 H 4.762827 2.134344 3.971021 5.797821 4.607795 16 C 2.382683 1.492078 1.401662 3.382651 2.172884 17 H 3.379424 2.219494 2.170009 4.298602 2.520010 18 C 1.397133 2.499685 2.414206 2.159670 3.398264 19 H 2.156981 3.476782 3.401085 2.482200 4.299053 6 7 8 9 10 6 S 0.000000 7 O 1.480862 0.000000 8 O 1.426126 2.654345 0.000000 9 C 2.809368 2.785292 3.092452 0.000000 10 C 3.684854 3.853829 3.452272 1.340556 0.000000 11 H 4.456997 4.395626 4.187579 2.136579 1.079736 12 H 4.027417 4.536154 3.500611 2.134583 1.080220 13 C 4.358301 3.413096 4.901606 2.507508 3.007215 14 H 4.995054 4.243130 5.275208 2.803162 2.798388 15 H 4.985249 3.802685 5.674852 3.502267 4.084233 16 C 2.887245 1.804225 4.034051 2.493890 3.756481 17 H 3.550826 2.181881 4.739216 3.467112 4.640271 18 C 2.302048 2.788274 2.786218 1.483627 2.468597 19 H 2.804558 3.666967 2.839057 2.189669 2.667194 11 12 13 14 15 11 H 0.000000 12 H 1.801560 0.000000 13 C 2.791286 4.085794 0.000000 14 H 2.226440 3.825732 1.081407 0.000000 15 H 3.817921 5.163643 1.080192 1.803734 0.000000 16 C 4.220424 4.621066 2.467944 3.474560 2.736790 17 H 4.942492 5.569277 2.721469 3.798300 2.557908 18 C 3.473339 2.739786 3.764015 4.230577 4.627157 19 H 3.746636 2.483902 4.660543 4.961171 5.596357 16 17 18 19 16 C 0.000000 17 H 1.093878 0.000000 18 C 2.713864 3.789340 0.000000 19 H 3.803003 4.872602 1.091424 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 -0.279883 -1.076697 1.641713 2 6 0 1.525099 -0.023145 -0.291322 3 6 0 0.335161 -1.952981 0.741607 4 1 0 -0.816178 -1.468076 2.507253 5 1 0 0.241936 -3.025968 0.848917 6 16 0 -1.651747 -0.053956 -0.528222 7 8 0 -0.559753 -0.756249 -1.240462 8 8 0 -2.102462 1.298306 -0.573825 9 6 0 0.748944 0.917197 0.560855 10 6 0 0.995239 2.233132 0.629724 11 1 0 1.781167 2.723764 0.075263 12 1 0 0.418974 2.914187 1.238788 13 6 0 2.678390 0.268457 -0.903376 14 1 0 3.166408 1.230150 -0.823213 15 1 0 3.218230 -0.430513 -1.525332 16 6 0 0.910576 -1.378442 -0.400084 17 1 0 1.226501 -2.009197 -1.236092 18 6 0 -0.346097 0.285230 1.337161 19 1 0 -0.915939 0.955988 1.982583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3993151 1.0669359 0.9006040 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 350.3458259526 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995770 0.047666 0.063103 0.046770 Ang= 10.54 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) = 0.136679946233E-01 A.U. after 18 cycles NFock= 17 Conv=0.57D-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 0.000967746 -0.004804835 -0.000026986 2 6 0.001368684 0.001390886 0.002988461 3 6 -0.002752402 -0.002210581 0.009208857 4 1 -0.000178011 -0.000339740 -0.000270605 5 1 0.001396154 0.000237815 0.000226296 6 16 0.003163482 0.012415537 0.015031048 7 8 0.006838328 -0.013102289 -0.007933766 8 8 -0.005010329 0.001747990 -0.004730648 9 6 -0.002789678 -0.002786972 0.000524969 10 6 0.000719377 -0.000137949 -0.000342118 11 1 -0.000119272 -0.000133197 0.000056274 12 1 -0.000040835 -0.000197354 0.000063027 13 6 -0.000150620 0.000421498 0.000206035 14 1 -0.000118352 0.000027935 -0.000161453 15 1 0.000059335 -0.000014391 0.000063629 16 6 -0.004620441 0.007818290 -0.013376952 17 1 0.001915013 0.000040895 -0.000164828 18 6 0.000145178 -0.000586559 -0.000273838 19 1 -0.000793355 0.000213021 -0.001087401 ------------------------------------------------------------------- Cartesian Forces: Max 0.015031048 RMS 0.004477167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013796436 RMS 0.003562823 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01364 0.00266 0.01015 0.01181 0.01482 Eigenvalues --- 0.01707 0.01842 0.01943 0.01995 0.02097 Eigenvalues --- 0.02351 0.02852 0.04187 0.04426 0.04623 Eigenvalues --- 0.05382 0.06924 0.08333 0.08542 0.08618 Eigenvalues --- 0.09315 0.10193 0.10543 0.10770 0.10848 Eigenvalues --- 0.10951 0.13474 0.15090 0.15289 0.16508 Eigenvalues --- 0.18124 0.25627 0.26115 0.26535 0.26846 Eigenvalues --- 0.26890 0.27270 0.27924 0.28037 0.28075 Eigenvalues --- 0.36385 0.37793 0.40516 0.40836 0.48253 Eigenvalues --- 0.51529 0.61784 0.66638 0.75343 0.76344 Eigenvalues --- 0.92889 Eigenvectors required to have negative eigenvalues: R11 D17 D20 D11 D9 1 -0.53681 -0.29056 -0.27870 0.23742 0.22522 D40 D5 D12 D23 D26 1 -0.19971 -0.17450 0.17397 0.17328 0.16886 RFO step: Lambda0=3.600363970D-04 Lambda=-8.94697654D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08066382 RMS(Int)= 0.01005743 Iteration 2 RMS(Cart)= 0.01536275 RMS(Int)= 0.00034221 Iteration 3 RMS(Cart)= 0.00038750 RMS(Int)= 0.00021825 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00021825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64315 -0.00502 0.00000 0.01737 0.01741 2.66055 R2 2.06140 0.00005 0.00000 -0.00138 -0.00138 2.06002 R3 2.64020 -0.00006 0.00000 -0.01711 -0.01718 2.62302 R4 2.81110 0.00151 0.00000 0.00330 0.00328 2.81439 R5 2.52809 0.00000 0.00000 0.00052 0.00052 2.52860 R6 2.81962 -0.00039 0.00000 -0.00472 -0.00474 2.81488 R7 2.04537 -0.00004 0.00000 0.00117 0.00117 2.04654 R8 2.64876 0.00938 0.00000 -0.00759 -0.00750 2.64126 R9 2.79842 0.01045 0.00000 -0.01265 -0.01265 2.78577 R10 2.69499 0.00356 0.00000 -0.00501 -0.00501 2.68998 R11 3.40949 -0.00518 0.00000 0.10755 0.10755 3.51704 R12 2.53328 -0.00052 0.00000 0.00234 0.00234 2.53563 R13 2.80365 0.00073 0.00000 -0.00676 -0.00680 2.79685 R14 2.04041 -0.00018 0.00000 -0.00019 -0.00019 2.04022 R15 2.04132 -0.00001 0.00000 0.00002 0.00002 2.04134 R16 2.04356 -0.00003 0.00000 0.00000 0.00000 2.04356 R17 2.04127 0.00000 0.00000 0.00060 0.00060 2.04187 R18 2.06713 0.00082 0.00000 -0.00120 -0.00120 2.06593 R19 2.06249 -0.00018 0.00000 -0.00275 -0.00275 2.05974 A1 2.09673 0.00119 0.00000 -0.00704 -0.00687 2.08986 A2 2.08435 -0.00307 0.00000 0.00300 0.00244 2.08679 A3 2.09371 0.00170 0.00000 0.00659 0.00679 2.10049 A4 2.18230 0.00151 0.00000 -0.00559 -0.00547 2.17683 A5 1.98346 -0.00424 0.00000 0.00777 0.00732 1.99078 A6 2.11729 0.00273 0.00000 -0.00254 -0.00244 2.11484 A7 2.11694 -0.00160 0.00000 -0.01069 -0.01057 2.10638 A8 2.03520 0.00327 0.00000 0.01747 0.01710 2.05230 A9 2.12053 -0.00182 0.00000 -0.00457 -0.00445 2.11608 A10 2.30144 -0.00248 0.00000 0.00201 0.00201 2.30345 A11 2.14178 -0.00577 0.00000 -0.01809 -0.01809 2.12369 A12 2.15807 -0.00213 0.00000 -0.00829 -0.00807 2.15000 A13 1.99939 0.00343 0.00000 0.01073 0.01027 2.00966 A14 2.12570 -0.00129 0.00000 -0.00248 -0.00227 2.12343 A15 2.15724 0.00012 0.00000 0.00145 0.00145 2.15869 A16 2.15298 -0.00027 0.00000 -0.00070 -0.00070 2.15228 A17 1.97290 0.00015 0.00000 -0.00070 -0.00070 1.97220 A18 2.15192 0.00001 0.00000 0.00238 0.00238 2.15430 A19 2.15701 0.00001 0.00000 -0.00147 -0.00147 2.15554 A20 1.97425 -0.00002 0.00000 -0.00091 -0.00091 1.97334 A21 2.07376 -0.00128 0.00000 -0.00210 -0.00240 2.07136 A22 1.62718 -0.00544 0.00000 0.01128 0.01123 1.63840 A23 2.04938 0.00435 0.00000 0.00981 0.00990 2.05928 A24 1.75809 0.00327 0.00000 -0.03082 -0.03080 1.72729 A25 2.09985 -0.00323 0.00000 -0.00456 -0.00442 2.09544 A26 1.64911 0.00275 0.00000 0.01256 0.01240 1.66151 A27 2.08783 0.00064 0.00000 0.01492 0.01370 2.10153 A28 2.08854 -0.00006 0.00000 0.00819 0.00765 2.09619 A29 2.01862 -0.00051 0.00000 0.00560 0.00492 2.02354 D1 0.06603 0.00068 0.00000 -0.01469 -0.01476 0.05127 D2 3.05458 -0.00051 0.00000 0.00099 0.00088 3.05546 D3 -2.93662 0.00202 0.00000 -0.03627 -0.03620 -2.97281 D4 0.05193 0.00082 0.00000 -0.02059 -0.02055 0.03138 D5 -0.57046 -0.00086 0.00000 0.07715 0.07724 -0.49322 D6 3.02871 -0.00089 0.00000 0.00555 0.00536 3.03407 D7 2.70983 0.00051 0.00000 0.05671 0.05677 2.76660 D8 0.02582 0.00049 0.00000 -0.01489 -0.01511 0.01071 D9 0.20769 0.00082 0.00000 0.05978 0.05963 0.26732 D10 -2.94192 0.00115 0.00000 0.05307 0.05292 -2.88900 D11 -2.95151 0.00126 0.00000 0.03650 0.03624 -2.91527 D12 0.18206 0.00160 0.00000 0.02979 0.02953 0.21159 D13 0.01284 0.00003 0.00000 -0.01003 -0.01004 0.00281 D14 -3.13101 0.00013 0.00000 -0.00750 -0.00750 -3.13852 D15 -3.10987 -0.00037 0.00000 0.01484 0.01484 -3.09503 D16 0.02946 -0.00028 0.00000 0.01737 0.01737 0.04683 D17 -0.69778 -0.00023 0.00000 0.02957 0.02964 -0.66814 D18 1.11941 0.00015 0.00000 0.00002 0.00004 1.11945 D19 2.80803 0.00090 0.00000 0.02138 0.02146 2.82950 D20 2.42694 0.00018 0.00000 0.00722 0.00713 2.43407 D21 -2.03906 0.00056 0.00000 -0.02233 -0.02247 -2.06153 D22 -0.35043 0.00132 0.00000 -0.00097 -0.00105 -0.35148 D23 0.59036 0.00117 0.00000 -0.03329 -0.03329 0.55707 D24 -1.15098 0.00600 0.00000 -0.02775 -0.02777 -1.17875 D25 -2.92623 0.00163 0.00000 -0.02178 -0.02188 -2.94812 D26 -2.70461 0.00000 0.00000 -0.01816 -0.01812 -2.72273 D27 1.83723 0.00483 0.00000 -0.01261 -0.01259 1.82464 D28 0.06198 0.00046 0.00000 -0.00664 -0.00671 0.05527 D29 1.96172 0.01221 0.00000 0.11761 0.11761 2.07933 D30 -1.33949 0.01380 0.00000 0.24149 0.24173 -1.09776 D31 0.75731 0.01168 0.00000 0.23676 0.23662 0.99393 D32 2.88689 0.00976 0.00000 0.22894 0.22884 3.11573 D33 -0.00437 0.00021 0.00000 -0.00073 -0.00071 -0.00508 D34 3.12482 0.00022 0.00000 0.00522 0.00524 3.13006 D35 -3.13738 -0.00016 0.00000 0.00639 0.00637 -3.13101 D36 -0.00819 -0.00016 0.00000 0.01234 0.01232 0.00413 D37 0.42142 0.00079 0.00000 -0.07630 -0.07661 0.34481 D38 3.12309 0.00091 0.00000 -0.00693 -0.00702 3.11607 D39 -2.72802 0.00111 0.00000 -0.08290 -0.08324 -2.81126 D40 -0.02636 0.00123 0.00000 -0.01353 -0.01365 -0.04001 Item Value Threshold Converged? Maximum Force 0.013796 0.000450 NO RMS Force 0.003563 0.000300 NO Maximum Displacement 0.501657 0.001800 NO RMS Displacement 0.092382 0.001200 NO Predicted change in Energy=-5.222996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096139 -1.398086 1.464307 2 6 0 1.444648 0.308297 -0.382123 3 6 0 0.820806 -1.965760 0.399037 4 1 0 -0.265443 -2.034468 2.272164 5 1 0 0.982778 -3.035380 0.348756 6 16 0 -1.599524 -0.224278 -0.517624 7 8 0 -0.527742 -0.801848 -1.348806 8 8 0 -2.349245 0.980270 -0.632777 9 6 0 0.544288 0.908164 0.641377 10 6 0 0.453432 2.229622 0.855646 11 1 0 1.025394 2.965334 0.310483 12 1 0 -0.206422 2.667607 1.590264 13 6 0 2.451615 0.952753 -0.983080 14 1 0 2.708433 1.982437 -0.775144 15 1 0 3.091542 0.498581 -1.725862 16 6 0 1.171631 -1.128679 -0.663869 17 1 0 1.570593 -1.555089 -1.588093 18 6 0 -0.271636 -0.060893 1.406676 19 1 0 -0.917109 0.362215 2.176334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852985 0.000000 3 C 1.407904 2.484095 0.000000 4 H 1.090118 3.931692 2.166394 0.000000 5 H 2.170556 3.453648 1.082982 2.501876 0.000000 6 S 2.860270 3.093377 3.119459 3.583222 3.914230 7 O 2.942505 2.461143 2.495643 3.834004 3.186230 8 O 4.004278 3.861088 4.448928 4.676490 5.309542 9 C 2.489346 1.489309 2.897349 3.460378 3.978623 10 C 3.695726 2.491198 4.236117 4.550359 5.315768 11 H 4.608065 2.777647 4.936131 5.523810 6.000987 12 H 4.078881 3.490370 4.893088 4.751629 5.956475 13 C 4.130909 1.338079 3.617666 5.186763 4.453816 14 H 4.823604 2.134095 4.531015 5.853679 5.423977 15 H 4.769378 2.134035 3.967924 5.802578 4.608667 16 C 2.399666 1.489570 1.397696 3.392039 2.167161 17 H 3.393495 2.223159 2.163219 4.301444 2.507623 18 C 1.388043 2.506339 2.416047 2.155019 3.397105 19 H 2.152281 3.482312 3.405672 2.485547 4.300380 6 7 8 9 10 6 S 0.000000 7 O 1.474167 0.000000 8 O 1.423474 2.646982 0.000000 9 C 2.687311 2.834470 3.162468 0.000000 10 C 3.481684 3.874548 3.410467 1.341796 0.000000 11 H 4.213025 4.399674 4.027209 2.138434 1.079637 12 H 3.840172 4.558343 3.518623 2.135319 1.080232 13 C 4.244264 3.476917 4.813702 2.505742 3.000673 14 H 4.847102 4.307454 5.157976 2.800735 2.793851 15 H 4.897802 3.864260 5.570370 3.501440 4.076802 16 C 2.918669 1.861136 4.104291 2.499192 3.755386 17 H 3.600917 2.242240 4.765061 3.477277 4.641546 18 C 2.343696 2.864836 3.091901 1.480030 2.464918 19 H 2.840259 3.732728 3.213115 2.188569 2.666422 11 12 13 14 15 11 H 0.000000 12 H 1.801069 0.000000 13 C 2.785299 4.077742 0.000000 14 H 2.230985 3.815887 1.081407 0.000000 15 H 3.807957 5.155379 1.080511 1.803459 0.000000 16 C 4.210901 4.625141 2.464267 3.471770 2.731641 17 H 4.933159 5.575921 2.726080 3.803900 2.559263 18 C 3.470155 2.735447 3.762248 4.220942 4.629987 19 H 3.745790 2.482616 4.656063 4.947817 5.595982 16 17 18 19 16 C 0.000000 17 H 1.093245 0.000000 18 C 2.740501 3.820349 0.000000 19 H 3.827839 4.902614 1.089967 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 0.042815 -1.345993 1.558600 2 6 0 1.460004 0.231932 -0.349606 3 6 0 0.720841 -1.981798 0.501138 4 1 0 -0.343058 -1.939168 2.387819 5 1 0 0.822388 -3.059772 0.478535 6 16 0 -1.610589 -0.132885 -0.435334 7 8 0 -0.583516 -0.791695 -1.262533 8 8 0 -2.293572 1.108199 -0.575054 9 6 0 0.607819 0.908577 0.667238 10 6 0 0.593419 2.238336 0.845987 11 1 0 1.198277 2.925944 0.274186 12 1 0 -0.031422 2.732176 1.575779 13 6 0 2.493352 0.802613 -0.979662 14 1 0 2.809743 1.821532 -0.803191 15 1 0 3.097292 0.293512 -1.716940 16 6 0 1.103819 -1.194573 -0.588430 17 1 0 1.466369 -1.667362 -1.505061 18 6 0 -0.250717 0.007652 1.468323 19 1 0 -0.861571 0.486783 2.233384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3481484 1.0729358 0.9079596 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 349.1486863525 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995300 -0.056186 -0.021678 -0.075839 Ang= -11.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107289676031E-01 A.U. after 17 cycles NFock= 16 Conv=0.88D-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 0.000512924 -0.001231895 -0.001727252 2 6 -0.000606450 0.000007753 0.002556421 3 6 -0.000968699 0.001231275 0.003017690 4 1 -0.000576411 -0.000319950 -0.000490536 5 1 0.000105090 -0.000053132 -0.000253449 6 16 -0.001161836 -0.000271373 0.000678874 7 8 0.000746028 -0.003874300 0.000112400 8 8 0.002266155 0.000154044 0.001831634 9 6 0.000090184 0.000156727 -0.000235756 10 6 0.001077260 -0.000416839 0.000323095 11 1 -0.000076814 -0.000110655 -0.000013309 12 1 0.000075467 0.000023814 -0.000014637 13 6 -0.000409616 0.000642642 -0.000329911 14 1 -0.000091206 -0.000052913 0.000021892 15 1 0.000034619 -0.000036319 0.000031452 16 6 -0.000140599 -0.000527940 -0.003424684 17 1 0.000459398 0.001425588 -0.000261822 18 6 -0.000818932 0.003347569 -0.001515549 19 1 -0.000516561 -0.000094096 -0.000306553 ------------------------------------------------------------------- Cartesian Forces: Max 0.003874300 RMS 0.001192800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011953802 RMS 0.001876158 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01553 0.00499 0.01018 0.01195 0.01650 Eigenvalues --- 0.01730 0.01843 0.01943 0.01999 0.02107 Eigenvalues --- 0.02365 0.02862 0.04276 0.04445 0.04754 Eigenvalues --- 0.05499 0.06946 0.08374 0.08543 0.08626 Eigenvalues --- 0.09734 0.10248 0.10583 0.10787 0.10862 Eigenvalues --- 0.11005 0.13519 0.15090 0.15301 0.16504 Eigenvalues --- 0.18129 0.26038 0.26118 0.26814 0.26846 Eigenvalues --- 0.26891 0.27270 0.27925 0.28041 0.28189 Eigenvalues --- 0.36439 0.37834 0.40487 0.40943 0.48267 Eigenvalues --- 0.51526 0.62024 0.66714 0.75338 0.76358 Eigenvalues --- 0.93408 Eigenvectors required to have negative eigenvalues: R11 D17 D20 D11 D9 1 -0.51319 -0.28127 -0.26679 0.22912 0.21445 D29 D32 D40 D31 D5 1 0.21154 -0.20807 -0.19294 -0.18446 -0.17892 RFO step: Lambda0=3.199330999D-05 Lambda=-1.96173035D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04308894 RMS(Int)= 0.00249970 Iteration 2 RMS(Cart)= 0.00332288 RMS(Int)= 0.00015560 Iteration 3 RMS(Cart)= 0.00003475 RMS(Int)= 0.00015400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66055 -0.00069 0.00000 -0.01534 -0.01539 2.64516 R2 2.06002 0.00001 0.00000 0.00102 0.00102 2.06105 R3 2.62302 0.00223 0.00000 0.01398 0.01398 2.63700 R4 2.81439 -0.00155 0.00000 -0.00566 -0.00559 2.80880 R5 2.52860 0.00004 0.00000 0.00005 0.00005 2.52865 R6 2.81488 0.00122 0.00000 0.00620 0.00612 2.82100 R7 2.04654 0.00008 0.00000 -0.00028 -0.00028 2.04626 R8 2.64126 0.00012 0.00000 0.01324 0.01320 2.65447 R9 2.78577 0.00057 0.00000 0.01875 0.01875 2.80452 R10 2.68998 -0.00121 0.00000 0.00469 0.00469 2.69467 R11 3.51704 -0.00336 0.00000 -0.10569 -0.10569 3.41134 R12 2.53563 -0.00052 0.00000 -0.00060 -0.00060 2.53502 R13 2.79685 -0.00159 0.00000 -0.00173 -0.00162 2.79523 R14 2.04022 -0.00011 0.00000 -0.00044 -0.00044 2.03977 R15 2.04134 -0.00005 0.00000 -0.00007 -0.00007 2.04127 R16 2.04356 -0.00007 0.00000 0.00060 0.00060 2.04417 R17 2.04187 0.00001 0.00000 0.00002 0.00002 2.04189 R18 2.06593 -0.00017 0.00000 -0.00159 -0.00159 2.06435 R19 2.05974 0.00005 0.00000 -0.00005 -0.00005 2.05969 A1 2.08986 -0.00082 0.00000 0.00007 0.00012 2.08998 A2 2.08679 0.00117 0.00000 0.00215 0.00196 2.08875 A3 2.10049 -0.00033 0.00000 -0.00374 -0.00367 2.09682 A4 2.17683 -0.00125 0.00000 0.00019 0.00036 2.17718 A5 1.99078 0.00149 0.00000 0.00092 0.00060 1.99138 A6 2.11484 -0.00022 0.00000 -0.00113 -0.00098 2.11387 A7 2.10638 0.00073 0.00000 0.01105 0.01111 2.11749 A8 2.05230 -0.00094 0.00000 -0.00777 -0.00803 2.04427 A9 2.11608 0.00010 0.00000 -0.00569 -0.00566 2.11042 A10 2.30345 0.00093 0.00000 -0.01722 -0.01722 2.28624 A11 2.12369 -0.01195 0.00000 -0.00578 -0.00578 2.11791 A12 2.15000 -0.00051 0.00000 0.00016 0.00014 2.15014 A13 2.00966 -0.00031 0.00000 -0.00717 -0.00727 2.00239 A14 2.12343 0.00081 0.00000 0.00677 0.00674 2.13017 A15 2.15869 -0.00011 0.00000 -0.00024 -0.00024 2.15845 A16 2.15228 0.00010 0.00000 -0.00032 -0.00032 2.15196 A17 1.97220 0.00000 0.00000 0.00055 0.00055 1.97275 A18 2.15430 -0.00010 0.00000 -0.00213 -0.00213 2.15217 A19 2.15554 0.00003 0.00000 0.00175 0.00175 2.15730 A20 1.97334 0.00007 0.00000 0.00038 0.00038 1.97371 A21 2.07136 -0.00065 0.00000 -0.01670 -0.01710 2.05426 A22 1.63840 0.00192 0.00000 0.06364 0.06374 1.70214 A23 2.05928 -0.00119 0.00000 -0.01227 -0.01259 2.04669 A24 1.72729 -0.00523 0.00000 -0.02065 -0.02022 1.70707 A25 2.09544 0.00214 0.00000 0.01373 0.01341 2.10884 A26 1.66151 0.00249 0.00000 0.00021 0.00041 1.66192 A27 2.10153 -0.00061 0.00000 -0.00368 -0.00380 2.09774 A28 2.09619 0.00007 0.00000 -0.00389 -0.00388 2.09231 A29 2.02354 0.00051 0.00000 0.00255 0.00255 2.02609 D1 0.05127 -0.00017 0.00000 -0.01964 -0.01967 0.03160 D2 3.05546 -0.00111 0.00000 -0.03971 -0.03977 3.01569 D3 -2.97281 -0.00030 0.00000 -0.00475 -0.00489 -2.97770 D4 0.03138 -0.00124 0.00000 -0.02482 -0.02499 0.00639 D5 -0.49322 0.00016 0.00000 -0.01188 -0.01176 -0.50498 D6 3.03407 0.00013 0.00000 0.00256 0.00263 3.03670 D7 2.76660 0.00006 0.00000 0.00284 0.00282 2.76943 D8 0.01071 0.00003 0.00000 0.01728 0.01722 0.02793 D9 0.26732 -0.00147 0.00000 0.03084 0.03072 0.29804 D10 -2.88900 -0.00215 0.00000 0.01267 0.01256 -2.87645 D11 -2.91527 -0.00090 0.00000 0.03027 0.03018 -2.88508 D12 0.21159 -0.00159 0.00000 0.01210 0.01202 0.22362 D13 0.00281 0.00030 0.00000 0.00072 0.00073 0.00354 D14 -3.13852 0.00027 0.00000 0.00064 0.00065 -3.13786 D15 -3.09503 -0.00034 0.00000 0.00128 0.00126 -3.09377 D16 0.04683 -0.00037 0.00000 0.00120 0.00119 0.04801 D17 -0.66814 0.00060 0.00000 -0.04603 -0.04585 -0.71399 D18 1.11945 -0.00447 0.00000 -0.03646 -0.03659 1.08285 D19 2.82950 -0.00075 0.00000 -0.00321 -0.00365 2.82585 D20 2.43407 0.00111 0.00000 -0.04654 -0.04633 2.38774 D21 -2.06153 -0.00395 0.00000 -0.03697 -0.03707 -2.09860 D22 -0.35148 -0.00023 0.00000 -0.00373 -0.00413 -0.35560 D23 0.55707 0.00017 0.00000 0.05036 0.05019 0.60726 D24 -1.17875 0.00112 0.00000 -0.00773 -0.00794 -1.18669 D25 -2.94812 0.00083 0.00000 0.00105 0.00070 -2.94742 D26 -2.72273 -0.00073 0.00000 0.03156 0.03157 -2.69116 D27 1.82464 0.00023 0.00000 -0.02653 -0.02656 1.79808 D28 0.05527 -0.00007 0.00000 -0.01775 -0.01792 0.03735 D29 2.07933 -0.00526 0.00000 -0.21446 -0.21446 1.86487 D30 -1.09776 -0.00070 0.00000 0.07485 0.07532 -1.02244 D31 0.99393 -0.00182 0.00000 0.06828 0.06811 1.06204 D32 3.11573 -0.00008 0.00000 0.07830 0.07800 -3.08946 D33 -0.00508 -0.00032 0.00000 -0.00298 -0.00306 -0.00814 D34 3.13006 -0.00033 0.00000 -0.00478 -0.00485 3.12521 D35 -3.13101 0.00042 0.00000 0.01646 0.01653 -3.11448 D36 0.00413 0.00041 0.00000 0.01466 0.01473 0.01887 D37 0.34481 0.00099 0.00000 0.01550 0.01555 0.36036 D38 3.11607 0.00094 0.00000 0.00034 0.00038 3.11645 D39 -2.81126 0.00030 0.00000 -0.00242 -0.00244 -2.81370 D40 -0.04001 0.00025 0.00000 -0.01758 -0.01761 -0.05762 Item Value Threshold Converged? Maximum Force 0.011954 0.000450 NO RMS Force 0.001876 0.000300 NO Maximum Displacement 0.269930 0.001800 NO RMS Displacement 0.044915 0.001200 NO Predicted change in Energy=-1.060451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094005 -1.396583 1.449640 2 6 0 1.432625 0.315293 -0.384091 3 6 0 0.821679 -1.958883 0.394350 4 1 0 -0.277536 -2.035502 2.251684 5 1 0 1.001425 -3.025304 0.339845 6 16 0 -1.596974 -0.267932 -0.487689 7 8 0 -0.535060 -0.888163 -1.318453 8 8 0 -2.206404 1.019379 -0.556835 9 6 0 0.534748 0.917471 0.635930 10 6 0 0.437972 2.239751 0.840304 11 1 0 1.006228 2.973628 0.289288 12 1 0 -0.224725 2.679949 1.570971 13 6 0 2.455242 0.949387 -0.969500 14 1 0 2.725771 1.972700 -0.746389 15 1 0 3.094800 0.494352 -1.712090 16 6 0 1.139550 -1.117312 -0.684468 17 1 0 1.542546 -1.526404 -1.613762 18 6 0 -0.286415 -0.055367 1.389072 19 1 0 -0.935296 0.360341 2.159857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.843412 0.000000 3 C 1.399759 2.480142 0.000000 4 H 1.090658 3.924054 2.159591 0.000000 5 H 2.169743 3.445230 1.082836 2.504112 0.000000 6 S 2.808293 3.086965 3.080128 3.517014 3.878091 7 O 2.883843 2.488599 2.433286 3.758801 3.110967 8 O 3.892904 3.710540 4.352481 4.576091 5.239625 9 C 2.492233 1.486352 2.900707 3.462733 3.981323 10 C 3.703044 2.488376 4.239650 4.558699 5.318717 11 H 4.612734 2.775247 4.937080 5.530862 5.999147 12 H 4.090773 3.487216 4.898792 4.764624 5.963978 13 C 4.114761 1.338105 3.603700 5.172395 4.430140 14 H 4.806329 2.133186 4.514886 5.837292 5.397529 15 H 4.751520 2.135058 3.952535 5.786564 4.580463 16 C 2.392817 1.492808 1.404683 3.387063 2.169962 17 H 3.391099 2.217210 2.176971 4.302738 2.521130 18 C 1.395439 2.497317 2.416758 2.159888 3.402931 19 H 2.156538 3.475737 3.403348 2.486191 4.304175 6 7 8 9 10 6 S 0.000000 7 O 1.484088 0.000000 8 O 1.425958 2.648050 0.000000 9 C 2.685505 2.867825 2.991152 0.000000 10 C 3.491854 3.923120 3.230175 1.341476 0.000000 11 H 4.229428 4.458007 3.854350 2.137811 1.079402 12 H 3.848526 4.601794 3.348448 2.134814 1.080193 13 C 4.258457 3.527076 4.680399 2.503342 3.001634 14 H 4.875805 4.375479 5.027037 2.797301 2.796951 15 H 4.908460 3.904125 5.450967 3.499441 4.076747 16 C 2.872060 1.805205 3.972046 2.499915 3.753267 17 H 3.564881 2.193401 4.653250 3.471209 4.628871 18 C 2.298909 2.843601 2.937344 1.479171 2.468491 19 H 2.800365 3.717202 3.070905 2.189470 2.675681 11 12 13 14 15 11 H 0.000000 12 H 1.801167 0.000000 13 C 2.789577 4.078120 0.000000 14 H 2.243058 3.817825 1.081727 0.000000 15 H 3.809784 5.155053 1.080523 1.803960 0.000000 16 C 4.207346 4.622493 2.466482 3.473917 2.734313 17 H 4.915233 5.564097 2.716178 3.794217 2.550023 18 C 3.472068 2.742051 3.753542 4.212661 4.620824 19 H 3.754705 2.496453 4.651409 4.944631 5.590314 16 17 18 19 16 C 0.000000 17 H 1.092405 0.000000 18 C 2.731423 3.811307 0.000000 19 H 3.818197 4.892822 1.089940 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 -0.107278 -1.282553 1.575882 2 6 0 1.466593 0.135979 -0.320348 3 6 0 0.561171 -1.993447 0.572322 4 1 0 -0.569612 -1.820924 2.404097 5 1 0 0.606013 -3.075298 0.583375 6 16 0 -1.610204 -0.069777 -0.462965 7 8 0 -0.621249 -0.866308 -1.231096 8 8 0 -2.051366 1.277051 -0.620398 9 6 0 0.634930 0.905494 0.641643 10 6 0 0.702132 2.239362 0.767491 11 1 0 1.367383 2.862263 0.189093 12 1 0 0.088138 2.801779 1.455615 13 6 0 2.570522 0.601298 -0.916456 14 1 0 2.964075 1.594364 -0.745958 15 1 0 3.159893 0.026360 -1.616183 16 6 0 1.000395 -1.264253 -0.545038 17 1 0 1.364008 -1.775352 -1.439415 18 6 0 -0.314638 0.089598 1.429412 19 1 0 -0.918679 0.628439 2.159311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3504744 1.1126964 0.9210746 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 350.6994298174 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999144 0.017618 0.013370 0.034971 Ang= 4.74 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) = 0.883164123468E-02 A.U. after 17 cycles NFock= 16 Conv=0.59D-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 0.003572696 -0.006999608 -0.002153234 2 6 0.000825574 0.000483231 0.000648219 3 6 -0.003299286 -0.002416675 0.009829593 4 1 0.000316579 0.000231297 0.000299415 5 1 0.000650779 -0.000041750 0.000389863 6 16 -0.002066509 0.002932146 0.010349852 7 8 0.013199041 -0.005260813 -0.001808349 8 8 -0.001387628 0.002294150 -0.001006662 9 6 0.000444876 0.000619614 0.000802072 10 6 0.001513300 -0.000314624 0.001026818 11 1 -0.000113353 -0.000036290 -0.000107057 12 1 -0.000123509 -0.000042378 -0.000045278 13 6 -0.000709874 0.000296079 -0.000270345 14 1 -0.000052323 -0.000051965 0.000002849 15 1 0.000031272 -0.000032729 0.000080821 16 6 -0.007692726 0.005210342 -0.011104002 17 1 0.001366694 -0.000464891 -0.000300513 18 6 -0.006384368 0.003409720 -0.006726003 19 1 -0.000091236 0.000185143 0.000091942 ------------------------------------------------------------------- Cartesian Forces: Max 0.013199041 RMS 0.003816205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013277403 RMS 0.002901090 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04376 0.00304 0.01017 0.01185 0.01697 Eigenvalues --- 0.01802 0.01840 0.01942 0.02028 0.02275 Eigenvalues --- 0.02440 0.02908 0.04279 0.04443 0.04748 Eigenvalues --- 0.05652 0.06921 0.08315 0.08543 0.08615 Eigenvalues --- 0.10103 0.10236 0.10581 0.10781 0.10857 Eigenvalues --- 0.10999 0.13435 0.15074 0.15311 0.16432 Eigenvalues --- 0.18119 0.25852 0.26110 0.26694 0.26846 Eigenvalues --- 0.26890 0.27262 0.27924 0.28040 0.28130 Eigenvalues --- 0.36416 0.37796 0.40415 0.40952 0.48139 Eigenvalues --- 0.51503 0.61957 0.66542 0.75337 0.76343 Eigenvalues --- 0.92926 Eigenvectors required to have negative eigenvalues: R11 D17 D20 D23 D29 1 -0.67083 -0.24277 -0.23449 0.20946 -0.19873 D5 D26 A22 R9 D18 1 -0.18316 0.17744 0.15273 0.14805 -0.14593 RFO step: Lambda0=3.297560493D-03 Lambda=-3.60868388D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13061821 RMS(Int)= 0.00448135 Iteration 2 RMS(Cart)= 0.00763245 RMS(Int)= 0.00101474 Iteration 3 RMS(Cart)= 0.00002645 RMS(Int)= 0.00101461 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64516 -0.00520 0.00000 0.00122 0.00219 2.64735 R2 2.06105 -0.00002 0.00000 -0.00017 -0.00017 2.06088 R3 2.63700 0.00512 0.00000 -0.00152 -0.00076 2.63624 R4 2.80880 -0.00050 0.00000 0.00154 0.00057 2.80937 R5 2.52865 -0.00038 0.00000 0.00124 0.00124 2.52989 R6 2.82100 0.00006 0.00000 -0.00220 -0.00293 2.81807 R7 2.04626 0.00013 0.00000 0.00118 0.00118 2.04744 R8 2.65447 0.00736 0.00000 -0.00612 -0.00596 2.64851 R9 2.80452 0.00989 0.00000 -0.00203 -0.00203 2.80249 R10 2.69467 0.00271 0.00000 0.00336 0.00336 2.69803 R11 3.41134 -0.01169 0.00000 0.10035 0.10035 3.51170 R12 2.53502 -0.00035 0.00000 -0.00126 -0.00126 2.53376 R13 2.79523 0.00023 0.00000 0.00004 -0.00004 2.79518 R14 2.03977 -0.00003 0.00000 0.00021 0.00021 2.03999 R15 2.04127 0.00003 0.00000 -0.00011 -0.00011 2.04116 R16 2.04417 -0.00006 0.00000 -0.00049 -0.00049 2.04367 R17 2.04189 -0.00002 0.00000 -0.00012 -0.00012 2.04177 R18 2.06435 0.00093 0.00000 0.00144 0.00144 2.06579 R19 2.05969 0.00019 0.00000 0.00056 0.00056 2.06025 A1 2.08998 0.00041 0.00000 -0.00323 -0.00283 2.08715 A2 2.08875 -0.00057 0.00000 0.00361 0.00288 2.09163 A3 2.09682 0.00005 0.00000 -0.00080 -0.00043 2.09638 A4 2.17718 0.00052 0.00000 -0.01140 -0.00901 2.16817 A5 1.99138 -0.00145 0.00000 0.01437 0.00958 2.00095 A6 2.11387 0.00096 0.00000 -0.00272 -0.00033 2.11354 A7 2.11749 0.00005 0.00000 -0.00705 -0.00635 2.11114 A8 2.04427 -0.00115 0.00000 0.00317 0.00192 2.04619 A9 2.11042 0.00088 0.00000 0.00327 0.00385 2.11427 A10 2.28624 -0.00140 0.00000 -0.00805 -0.00805 2.27818 A11 2.11791 -0.01328 0.00000 -0.00874 -0.00874 2.10917 A12 2.15014 -0.00046 0.00000 -0.00268 -0.00075 2.14938 A13 2.00239 0.00048 0.00000 0.01115 0.00690 2.00929 A14 2.13017 -0.00005 0.00000 -0.00759 -0.00566 2.12451 A15 2.15845 0.00000 0.00000 -0.00078 -0.00078 2.15767 A16 2.15196 -0.00007 0.00000 0.00018 0.00017 2.15214 A17 1.97275 0.00007 0.00000 0.00058 0.00058 1.97333 A18 2.15217 -0.00004 0.00000 -0.00017 -0.00017 2.15201 A19 2.15730 0.00000 0.00000 -0.00048 -0.00048 2.15681 A20 1.97371 0.00004 0.00000 0.00065 0.00064 1.97436 A21 2.05426 0.00130 0.00000 0.03766 0.03443 2.08869 A22 1.70214 -0.00311 0.00000 -0.03450 -0.03382 1.66832 A23 2.04669 -0.00021 0.00000 -0.01989 -0.01922 2.02747 A24 1.70707 -0.00325 0.00000 -0.05025 -0.04922 1.65785 A25 2.10884 -0.00075 0.00000 0.00494 0.00566 2.11450 A26 1.66192 0.00546 0.00000 0.02776 0.02741 1.68933 A27 2.09774 0.00042 0.00000 -0.00391 -0.00595 2.09179 A28 2.09231 -0.00054 0.00000 0.00283 0.00375 2.09606 A29 2.02609 -0.00048 0.00000 0.00307 0.00414 2.03023 D1 0.03160 0.00101 0.00000 -0.03797 -0.03804 -0.00644 D2 3.01569 -0.00043 0.00000 -0.04197 -0.04174 2.97395 D3 -2.97770 0.00197 0.00000 -0.03425 -0.03474 -3.01245 D4 0.00639 0.00053 0.00000 -0.03824 -0.03844 -0.03205 D5 -0.50498 -0.00196 0.00000 0.01132 0.01190 -0.49309 D6 3.03670 -0.00015 0.00000 0.00493 0.00540 3.04210 D7 2.76943 -0.00102 0.00000 0.01524 0.01540 2.78482 D8 0.02793 0.00078 0.00000 0.00885 0.00890 0.03682 D9 0.29804 -0.00159 0.00000 -0.22199 -0.22201 0.07603 D10 -2.87645 -0.00247 0.00000 -0.19227 -0.19214 -3.06858 D11 -2.88508 -0.00073 0.00000 -0.21495 -0.21497 -3.10006 D12 0.22362 -0.00161 0.00000 -0.18523 -0.18509 0.03852 D13 0.00354 0.00042 0.00000 -0.00731 -0.00740 -0.00386 D14 -3.13786 0.00036 0.00000 -0.00365 -0.00374 3.14158 D15 -3.09377 -0.00044 0.00000 -0.01517 -0.01508 -3.10885 D16 0.04801 -0.00051 0.00000 -0.01151 -0.01141 0.03660 D17 -0.71399 -0.00015 0.00000 0.16107 0.16150 -0.55250 D18 1.08285 -0.00535 0.00000 0.09289 0.09238 1.17523 D19 2.82585 -0.00083 0.00000 0.10144 0.10162 2.92747 D20 2.38774 0.00067 0.00000 0.16758 0.16806 2.55580 D21 -2.09860 -0.00453 0.00000 0.09940 0.09893 -1.99966 D22 -0.35560 -0.00002 0.00000 0.10794 0.10818 -0.24742 D23 0.60726 0.00093 0.00000 -0.04251 -0.04386 0.56339 D24 -1.18669 0.00605 0.00000 0.01631 0.01635 -1.17034 D25 -2.94742 0.00179 0.00000 0.01383 0.01363 -2.93378 D26 -2.69116 -0.00058 0.00000 -0.04747 -0.04854 -2.73970 D27 1.79808 0.00454 0.00000 0.01135 0.01167 1.80975 D28 0.03735 0.00028 0.00000 0.00887 0.00896 0.04631 D29 1.86487 0.00154 0.00000 -0.13764 -0.13764 1.72724 D30 -1.02244 0.00115 0.00000 0.06741 0.06765 -0.95479 D31 1.06204 0.00103 0.00000 0.08688 0.08664 1.14868 D32 -3.08946 0.00083 0.00000 0.08829 0.08830 -3.00116 D33 -0.00814 -0.00033 0.00000 0.01213 0.01205 0.00392 D34 3.12521 -0.00057 0.00000 0.00860 0.00852 3.13373 D35 -3.11448 0.00059 0.00000 -0.02007 -0.01999 -3.13447 D36 0.01887 0.00036 0.00000 -0.02360 -0.02352 -0.00465 D37 0.36036 0.00261 0.00000 0.10766 0.10761 0.46797 D38 3.11645 0.00085 0.00000 0.11384 0.11390 -3.05284 D39 -2.81370 0.00174 0.00000 0.13710 0.13711 -2.67659 D40 -0.05762 -0.00002 0.00000 0.14328 0.14340 0.08578 Item Value Threshold Converged? Maximum Force 0.013277 0.000450 NO RMS Force 0.002901 0.000300 NO Maximum Displacement 0.381733 0.001800 NO RMS Displacement 0.133510 0.001200 NO Predicted change in Energy=-6.181582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028599 -1.391101 1.446078 2 6 0 1.408305 0.320478 -0.398371 3 6 0 0.839169 -1.960803 0.455630 4 1 0 -0.412641 -2.028473 2.213155 5 1 0 1.039409 -3.025529 0.443576 6 16 0 -1.572378 -0.289061 -0.551507 7 8 0 -0.507453 -0.989933 -1.309164 8 8 0 -2.077082 1.040775 -0.674985 9 6 0 0.541826 0.911009 0.655491 10 6 0 0.544919 2.216599 0.960765 11 1 0 1.170883 2.944470 0.467077 12 1 0 -0.088548 2.649480 1.721042 13 6 0 2.330629 1.005174 -1.085970 14 1 0 2.523766 2.058375 -0.934206 15 1 0 2.954970 0.565114 -1.850129 16 6 0 1.211169 -1.141182 -0.618672 17 1 0 1.674478 -1.560270 -1.515739 18 6 0 -0.340596 -0.048973 1.353806 19 1 0 -1.045244 0.374652 2.069788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.869683 0.000000 3 C 1.400918 2.501495 0.000000 4 H 1.090571 3.956448 2.158819 0.000000 5 H 2.167510 3.469974 1.083458 2.496794 0.000000 6 S 2.787107 3.046221 3.102355 3.466107 3.911506 7 O 2.835427 2.493360 2.422906 3.673457 3.099762 8 O 3.853157 3.569771 4.335006 4.531225 5.243903 9 C 2.487597 1.486653 2.894073 3.460907 3.973515 10 C 3.676631 2.487562 4.218108 4.528360 5.290738 11 H 4.589164 2.773212 4.916489 5.503317 5.971492 12 H 4.051620 3.486651 4.869973 4.714919 5.925363 13 C 4.177647 1.338761 3.660328 5.254785 4.500369 14 H 4.877550 2.133462 4.574200 5.935546 5.472448 15 H 4.822385 2.135326 4.021616 5.880287 4.671528 16 C 2.392514 1.491256 1.401530 3.382793 2.169938 17 H 3.392624 2.203763 2.178179 4.298829 2.527689 18 C 1.395036 2.503053 2.419434 2.159188 3.404822 19 H 2.158712 3.480610 3.407473 2.489127 4.307154 6 7 8 9 10 6 S 0.000000 7 O 1.483014 0.000000 8 O 1.427738 2.643803 0.000000 9 C 2.714198 2.928213 2.940354 0.000000 10 C 3.612236 4.067175 3.306529 1.340809 0.000000 11 H 4.361045 4.631562 3.934163 2.136861 1.079515 12 H 4.000157 4.754256 3.504732 2.134257 1.080133 13 C 4.146584 3.476345 4.426973 2.498273 2.974127 14 H 4.736593 4.315213 4.719164 2.787772 2.744410 15 H 4.786744 3.833952 5.189293 3.495860 4.054241 16 C 2.911830 1.858310 3.946733 2.506591 3.770041 17 H 3.617705 2.264681 4.641821 3.479132 4.655504 18 C 2.281479 2.829250 2.884255 1.479148 2.464029 19 H 2.754918 3.683562 3.007023 2.192420 2.674195 11 12 13 14 15 11 H 0.000000 12 H 1.801559 0.000000 13 C 2.741867 4.054069 0.000000 14 H 2.139872 3.771463 1.081465 0.000000 15 H 3.770112 5.134281 1.080460 1.804073 0.000000 16 C 4.227650 4.640328 2.465442 3.472700 2.732906 17 H 4.947509 5.595266 2.682673 3.762189 2.503744 18 C 3.468653 2.734966 3.768179 4.228533 4.637139 19 H 3.752847 2.492334 4.663999 4.959510 5.603904 16 17 18 19 16 C 0.000000 17 H 1.093169 0.000000 18 C 2.737072 3.818223 0.000000 19 H 3.823215 4.898655 1.090238 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 -0.373753 -1.219649 1.579936 2 6 0 1.431309 -0.093088 -0.345601 3 6 0 0.223156 -2.055563 0.627298 4 1 0 -0.975842 -1.656242 2.377570 5 1 0 0.100434 -3.131016 0.674440 6 16 0 -1.597926 0.196268 -0.485142 7 8 0 -0.794397 -0.827259 -1.196525 8 8 0 -1.689265 1.607131 -0.684034 9 6 0 0.787735 0.782602 0.668853 10 6 0 1.178604 2.043666 0.902753 11 1 0 1.986531 2.526840 0.374406 12 1 0 0.708340 2.684420 1.634172 13 6 0 2.507794 0.251046 -1.063258 14 1 0 3.004344 1.207011 -0.967667 15 1 0 2.967184 -0.394074 -1.798224 16 6 0 0.809840 -1.441234 -0.487461 17 1 0 1.120259 -2.026012 -1.357342 18 6 0 -0.331688 0.164656 1.412433 19 1 0 -0.873124 0.815188 2.099655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3111448 1.1281490 0.9402849 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 350.8066538035 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996215 0.001771 -0.001642 0.086888 Ang= 9.97 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) = 0.939766631649E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-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 0.002325440 -0.003420187 0.000948888 2 6 0.000521236 -0.001643994 0.003454714 3 6 -0.000485313 -0.000083118 0.005325539 4 1 0.000616952 0.000217780 0.000756415 5 1 0.000466197 0.000008897 -0.000230495 6 16 0.001184095 0.001493184 0.006574995 7 8 0.008291327 -0.001428381 -0.002246706 8 8 -0.002465908 0.002025845 -0.002643375 9 6 0.000731570 0.000170065 0.000587239 10 6 0.000219367 0.000506182 0.000754203 11 1 -0.000098010 0.000150915 0.000000880 12 1 -0.000022503 -0.000038388 -0.000031064 13 6 -0.000026585 -0.000354856 -0.000866493 14 1 0.000005686 0.000246952 -0.000122085 15 1 0.000100902 -0.000004423 -0.000057979 16 6 -0.006483790 0.003422718 -0.008450136 17 1 -0.000510309 -0.001281731 0.000333860 18 6 -0.005017922 -0.000408204 -0.004961956 19 1 0.000647568 0.000420742 0.000873556 ------------------------------------------------------------------- Cartesian Forces: Max 0.008450136 RMS 0.002595351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006938515 RMS 0.001622853 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04117 0.00320 0.01011 0.01193 0.01701 Eigenvalues --- 0.01834 0.01930 0.02010 0.02115 0.02405 Eigenvalues --- 0.02630 0.02930 0.04260 0.04446 0.04761 Eigenvalues --- 0.05781 0.07038 0.08421 0.08544 0.08643 Eigenvalues --- 0.10163 0.10299 0.10589 0.10784 0.10859 Eigenvalues --- 0.11025 0.13892 0.15121 0.15348 0.16648 Eigenvalues --- 0.18168 0.25879 0.26136 0.26736 0.26846 Eigenvalues --- 0.26892 0.27299 0.27926 0.28042 0.28140 Eigenvalues --- 0.36517 0.37815 0.40535 0.41133 0.48152 Eigenvalues --- 0.51560 0.62098 0.66629 0.75356 0.76374 Eigenvalues --- 0.93143 Eigenvectors required to have negative eigenvalues: R11 D29 D23 D17 D20 1 0.67443 0.30345 -0.20400 0.20263 0.19274 D5 D26 D37 A22 R9 1 0.18376 -0.17339 -0.16823 -0.15902 -0.15222 RFO step: Lambda0=1.047803798D-03 Lambda=-1.32896692D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05236718 RMS(Int)= 0.00108282 Iteration 2 RMS(Cart)= 0.00138315 RMS(Int)= 0.00010326 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00010325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64735 -0.00221 0.00000 0.01483 0.01484 2.66219 R2 2.06088 0.00016 0.00000 -0.00026 -0.00026 2.06062 R3 2.63624 0.00165 0.00000 -0.01261 -0.01262 2.62362 R4 2.80937 0.00082 0.00000 0.00039 0.00038 2.80975 R5 2.52989 0.00054 0.00000 0.00222 0.00222 2.53211 R6 2.81807 -0.00134 0.00000 -0.00422 -0.00425 2.81381 R7 2.04744 0.00008 0.00000 0.00140 0.00140 2.04884 R8 2.64851 0.00416 0.00000 -0.01183 -0.01180 2.63671 R9 2.80249 0.00459 0.00000 -0.01825 -0.01825 2.78424 R10 2.69803 0.00299 0.00000 -0.00295 -0.00295 2.69509 R11 3.51170 -0.00694 0.00000 0.07272 0.07272 3.58442 R12 2.53376 0.00077 0.00000 0.00108 0.00108 2.53485 R13 2.79518 0.00112 0.00000 0.00048 0.00049 2.79568 R14 2.03999 0.00004 0.00000 0.00004 0.00004 2.04003 R15 2.04116 -0.00002 0.00000 -0.00031 -0.00031 2.04085 R16 2.04367 0.00022 0.00000 0.00030 0.00030 2.04398 R17 2.04177 0.00010 0.00000 0.00036 0.00036 2.04214 R18 2.06579 0.00000 0.00000 -0.00281 -0.00281 2.06298 R19 2.06025 0.00032 0.00000 -0.00022 -0.00022 2.06003 A1 2.08715 0.00072 0.00000 -0.00307 -0.00303 2.08412 A2 2.09163 -0.00117 0.00000 -0.00119 -0.00128 2.09035 A3 2.09638 0.00037 0.00000 0.00487 0.00490 2.10128 A4 2.16817 0.00098 0.00000 -0.00166 -0.00167 2.16650 A5 2.00095 -0.00028 0.00000 0.00978 0.00955 2.01050 A6 2.11354 -0.00067 0.00000 -0.00740 -0.00741 2.10613 A7 2.11114 -0.00055 0.00000 -0.00845 -0.00843 2.10272 A8 2.04619 0.00142 0.00000 0.01102 0.01098 2.05717 A9 2.11427 -0.00093 0.00000 -0.00270 -0.00268 2.11159 A10 2.27818 -0.00200 0.00000 0.00751 0.00751 2.28569 A11 2.10917 -0.00253 0.00000 -0.01192 -0.01192 2.09724 A12 2.14938 0.00039 0.00000 0.00370 0.00368 2.15306 A13 2.00929 0.00044 0.00000 0.00148 0.00131 2.01060 A14 2.12451 -0.00083 0.00000 -0.00512 -0.00513 2.11938 A15 2.15767 0.00022 0.00000 0.00141 0.00141 2.15908 A16 2.15214 -0.00015 0.00000 -0.00039 -0.00039 2.15174 A17 1.97333 -0.00007 0.00000 -0.00100 -0.00100 1.97233 A18 2.15201 0.00008 0.00000 0.00186 0.00186 2.15386 A19 2.15681 0.00001 0.00000 -0.00102 -0.00102 2.15579 A20 1.97436 -0.00009 0.00000 -0.00083 -0.00083 1.97353 A21 2.08869 -0.00133 0.00000 -0.00415 -0.00435 2.08434 A22 1.66832 -0.00254 0.00000 -0.03028 -0.03017 1.63816 A23 2.02747 0.00246 0.00000 0.01700 0.01675 2.04421 A24 1.65785 0.00279 0.00000 0.02077 0.02078 1.67863 A25 2.11450 -0.00138 0.00000 -0.00274 -0.00278 2.11173 A26 1.68933 0.00035 0.00000 -0.02129 -0.02111 1.66821 A27 2.09179 -0.00054 0.00000 -0.00625 -0.00622 2.08557 A28 2.09606 0.00010 0.00000 0.00568 0.00568 2.10174 A29 2.03023 -0.00033 0.00000 -0.00149 -0.00151 2.02872 D1 -0.00644 0.00081 0.00000 0.01386 0.01385 0.00740 D2 2.97395 0.00029 0.00000 0.01277 0.01282 2.98677 D3 -3.01245 0.00142 0.00000 0.00838 0.00841 -3.00404 D4 -0.03205 0.00090 0.00000 0.00729 0.00738 -0.02467 D5 -0.49309 -0.00203 0.00000 -0.00497 -0.00492 -0.49801 D6 3.04210 0.00026 0.00000 0.00135 0.00131 3.04341 D7 2.78482 -0.00144 0.00000 -0.00985 -0.00979 2.77504 D8 0.03682 0.00085 0.00000 -0.00354 -0.00356 0.03327 D9 0.07603 -0.00005 0.00000 -0.07786 -0.07806 -0.00203 D10 -3.06858 0.00001 0.00000 -0.05694 -0.05711 -3.12570 D11 -3.10006 0.00053 0.00000 -0.05426 -0.05439 3.12874 D12 0.03852 0.00060 0.00000 -0.03334 -0.03345 0.00507 D13 -0.00386 0.00020 0.00000 0.00989 0.00981 0.00595 D14 3.14158 0.00029 0.00000 0.00844 0.00836 -3.13324 D15 -3.10885 -0.00043 0.00000 -0.01549 -0.01541 -3.12426 D16 0.03660 -0.00034 0.00000 -0.01694 -0.01686 0.01974 D17 -0.55250 -0.00118 0.00000 0.04061 0.04055 -0.51195 D18 1.17523 0.00031 0.00000 0.04611 0.04623 1.22146 D19 2.92747 -0.00015 0.00000 0.00961 0.00938 2.93685 D20 2.55580 -0.00058 0.00000 0.06350 0.06343 2.61923 D21 -1.99966 0.00091 0.00000 0.06901 0.06911 -1.93055 D22 -0.24742 0.00046 0.00000 0.03251 0.03226 -0.21516 D23 0.56339 0.00102 0.00000 -0.02636 -0.02632 0.53707 D24 -1.17034 0.00257 0.00000 -0.00261 -0.00262 -1.17296 D25 -2.93378 0.00069 0.00000 0.01007 0.00990 -2.92388 D26 -2.73970 0.00054 0.00000 -0.02800 -0.02791 -2.76762 D27 1.80975 0.00209 0.00000 -0.00426 -0.00421 1.80554 D28 0.04631 0.00020 0.00000 0.00843 0.00831 0.05462 D29 1.72724 0.00569 0.00000 0.12423 0.12423 1.85146 D30 -0.95479 0.00323 0.00000 -0.00105 -0.00063 -0.95542 D31 1.14868 0.00194 0.00000 -0.00666 -0.00674 1.14194 D32 -3.00116 0.00113 0.00000 -0.00918 -0.00952 -3.01068 D33 0.00392 0.00012 0.00000 0.00563 0.00560 0.00952 D34 3.13373 0.00001 0.00000 0.00744 0.00741 3.14114 D35 -3.13447 0.00004 0.00000 -0.01665 -0.01662 3.13210 D36 -0.00465 -0.00006 0.00000 -0.01484 -0.01481 -0.01947 D37 0.46797 0.00163 0.00000 0.01970 0.01960 0.48757 D38 -3.05284 -0.00047 0.00000 0.01525 0.01526 -3.03758 D39 -2.67659 0.00170 0.00000 0.04031 0.04012 -2.63647 D40 0.08578 -0.00041 0.00000 0.03586 0.03578 0.12156 Item Value Threshold Converged? Maximum Force 0.006939 0.000450 NO RMS Force 0.001623 0.000300 NO Maximum Displacement 0.268417 0.001800 NO RMS Displacement 0.052044 0.001200 NO Predicted change in Energy=-1.497455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028938 -1.384052 1.467412 2 6 0 1.405220 0.313919 -0.386763 3 6 0 0.849587 -1.956115 0.475490 4 1 0 -0.406382 -2.023067 2.236306 5 1 0 1.042994 -3.022909 0.469765 6 16 0 -1.554301 -0.258522 -0.613434 7 8 0 -0.496102 -0.971278 -1.350304 8 8 0 -2.129523 1.030530 -0.817025 9 6 0 0.547662 0.905159 0.674257 10 6 0 0.577806 2.203845 1.008644 11 1 0 1.218630 2.930382 0.532311 12 1 0 -0.045949 2.632090 1.779276 13 6 0 2.288278 1.010687 -1.114877 14 1 0 2.458786 2.071348 -0.989028 15 1 0 2.901482 0.572057 -1.889083 16 6 0 1.235194 -1.150416 -0.596414 17 1 0 1.694836 -1.582333 -1.487451 18 6 0 -0.342888 -0.050004 1.369407 19 1 0 -1.050090 0.379478 2.079179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.866221 0.000000 3 C 1.408770 2.491037 0.000000 4 H 1.090432 3.952707 2.163889 0.000000 5 H 2.170130 3.463996 1.084199 2.494202 0.000000 6 S 2.846644 3.022885 3.137875 3.542931 3.944756 7 O 2.895785 2.489009 2.472713 3.738727 3.144942 8 O 3.963308 3.632225 4.412000 4.649354 5.305757 9 C 2.477631 1.486854 2.884018 3.453216 3.964454 10 C 3.658514 2.490702 4.202783 4.510273 5.275012 11 H 4.572102 2.779459 4.900742 5.484607 5.956209 12 H 4.028928 3.488773 4.853192 4.691405 5.905898 13 C 4.184209 1.339936 3.660740 5.262631 4.509071 14 H 4.886517 2.135716 4.577641 5.947789 5.484888 15 H 4.831556 2.135978 4.024069 5.890286 4.684220 16 C 2.401877 1.489006 1.395285 3.388302 2.163310 17 H 3.397903 2.211597 2.169630 4.298340 2.516118 18 C 1.388360 2.504487 2.419576 2.156043 3.401205 19 H 2.156061 3.480476 3.411098 2.492243 4.306676 6 7 8 9 10 6 S 0.000000 7 O 1.473358 0.000000 8 O 1.426178 2.638121 0.000000 9 C 2.725904 2.951154 3.067077 0.000000 10 C 3.638718 4.098698 3.469779 1.341383 0.000000 11 H 4.378468 4.659130 4.079248 2.138194 1.079539 12 H 4.044234 4.793868 3.694192 2.134416 1.079971 13 C 4.077714 3.425841 4.427874 2.498376 2.976354 14 H 4.655559 4.256696 4.708021 2.789070 2.747059 15 H 4.708625 3.770377 5.164351 3.496018 4.056973 16 C 2.928660 1.896794 4.015783 2.512508 3.776167 17 H 3.615698 2.278685 4.679983 3.489499 4.670480 18 C 2.332951 2.875596 3.023260 1.479409 2.461232 19 H 2.812728 3.727305 3.158646 2.191565 2.669158 11 12 13 14 15 11 H 0.000000 12 H 1.800849 0.000000 13 C 2.746380 4.056314 0.000000 14 H 2.142522 3.775134 1.081625 0.000000 15 H 3.775823 5.136920 1.080653 1.803872 0.000000 16 C 4.234053 4.646782 2.459300 3.468586 2.722944 17 H 4.966971 5.609206 2.686026 3.765824 2.501739 18 C 3.467242 2.729431 3.770911 4.232225 4.640114 19 H 3.747932 2.484452 4.663166 4.958682 5.603491 16 17 18 19 16 C 0.000000 17 H 1.091682 0.000000 18 C 2.750582 3.829098 0.000000 19 H 3.836912 4.909600 1.090122 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 -0.204886 -1.297034 1.585185 2 6 0 1.404117 -0.010509 -0.407598 3 6 0 0.381219 -2.065375 0.560116 4 1 0 -0.725375 -1.800186 2.400643 5 1 0 0.311247 -3.147208 0.575269 6 16 0 -1.614578 0.147950 -0.421846 7 8 0 -0.814246 -0.810695 -1.203673 8 8 0 -1.875592 1.534839 -0.627740 9 6 0 0.791819 0.786390 0.688202 10 6 0 1.157387 2.043830 0.978912 11 1 0 1.918683 2.586379 0.439032 12 1 0 0.711511 2.621701 1.774900 13 6 0 2.374815 0.440777 -1.213523 14 1 0 2.804123 1.430244 -1.132511 15 1 0 2.807723 -0.144665 -2.012059 16 6 0 0.872148 -1.392921 -0.559534 17 1 0 1.149714 -1.936354 -1.464746 18 6 0 -0.250673 0.085770 1.469862 19 1 0 -0.781356 0.684168 2.210578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2879922 1.1032820 0.9405962 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 349.5485361849 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999161 -0.018277 -0.025029 -0.026783 Ang= -4.70 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) = 0.957270503437E-02 A.U. after 16 cycles NFock= 15 Conv=0.78D-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 -0.000251495 -0.000452708 -0.000660424 2 6 0.000526936 -0.000078458 -0.000065404 3 6 -0.000359607 0.000352516 0.000587334 4 1 0.000109273 -0.000002067 0.000072637 5 1 0.000169016 0.000048750 -0.000032055 6 16 -0.000730871 -0.000430085 0.001349977 7 8 0.001082739 0.000258873 0.000120093 8 8 0.000808489 -0.000205646 0.000479500 9 6 -0.000076858 -0.000108436 0.000207450 10 6 -0.000055742 0.000021880 -0.000114717 11 1 0.000011736 -0.000011119 0.000015741 12 1 0.000006923 0.000002645 -0.000004237 13 6 -0.000036838 -0.000002091 0.000059823 14 1 -0.000000517 0.000005742 0.000000222 15 1 0.000017034 -0.000006996 0.000015848 16 6 -0.001053497 0.000373566 -0.000467405 17 1 0.000171281 -0.000218565 0.000031609 18 6 -0.000137656 0.000577309 -0.001349348 19 1 -0.000200344 -0.000125112 -0.000246645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349977 RMS 0.000424689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004892413 RMS 0.000832985 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03619 -0.00403 0.01034 0.01201 0.01697 Eigenvalues --- 0.01838 0.01925 0.02023 0.02137 0.02435 Eigenvalues --- 0.02616 0.02881 0.04207 0.04434 0.04708 Eigenvalues --- 0.05766 0.06997 0.08389 0.08544 0.08633 Eigenvalues --- 0.09937 0.10271 0.10569 0.10781 0.10861 Eigenvalues --- 0.11004 0.14000 0.15115 0.15342 0.16657 Eigenvalues --- 0.18175 0.25909 0.26138 0.26778 0.26846 Eigenvalues --- 0.26892 0.27305 0.27927 0.28042 0.28154 Eigenvalues --- 0.36466 0.37808 0.40519 0.41170 0.48069 Eigenvalues --- 0.51526 0.62128 0.66582 0.75356 0.76365 Eigenvalues --- 0.93050 Eigenvectors required to have negative eigenvalues: R11 D29 D17 D23 D20 1 -0.67975 -0.24890 -0.20994 0.20796 -0.20090 D5 D26 A22 D37 R9 1 -0.18607 0.17841 0.17065 0.16761 0.14564 RFO step: Lambda0=8.424337961D-05 Lambda=-4.09923362D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14310770 RMS(Int)= 0.01131466 Iteration 2 RMS(Cart)= 0.02130162 RMS(Int)= 0.00119524 Iteration 3 RMS(Cart)= 0.00023325 RMS(Int)= 0.00118785 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00118785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66219 -0.00062 0.00000 -0.00961 -0.00843 2.65376 R2 2.06062 0.00001 0.00000 0.00026 0.00026 2.06088 R3 2.62362 0.00039 0.00000 0.00565 0.00620 2.62982 R4 2.80975 -0.00054 0.00000 -0.00265 -0.00379 2.80596 R5 2.53211 -0.00006 0.00000 0.00166 0.00166 2.53377 R6 2.81381 -0.00016 0.00000 -0.00391 -0.00424 2.80957 R7 2.04884 -0.00002 0.00000 0.00154 0.00154 2.05038 R8 2.63671 -0.00041 0.00000 0.00101 0.00157 2.63828 R9 2.78424 0.00055 0.00000 0.01312 0.01312 2.79736 R10 2.69509 -0.00058 0.00000 0.00916 0.00916 2.70425 R11 3.58442 -0.00187 0.00000 0.01082 0.01082 3.59524 R12 2.53485 -0.00001 0.00000 -0.00122 -0.00122 2.53363 R13 2.79568 -0.00050 0.00000 0.00311 0.00242 2.79809 R14 2.04003 -0.00001 0.00000 -0.00013 -0.00013 2.03990 R15 2.04085 -0.00001 0.00000 -0.00036 -0.00036 2.04049 R16 2.04398 0.00001 0.00000 0.00041 0.00041 2.04439 R17 2.04214 0.00000 0.00000 0.00002 0.00002 2.04216 R18 2.06298 0.00013 0.00000 0.00197 0.00197 2.06495 R19 2.06003 -0.00008 0.00000 0.00199 0.00199 2.06202 A1 2.08412 -0.00003 0.00000 0.00623 0.00681 2.09093 A2 2.09035 -0.00002 0.00000 -0.01181 -0.01282 2.07753 A3 2.10128 0.00004 0.00000 0.00419 0.00463 2.10591 A4 2.16650 0.00006 0.00000 0.00273 0.00450 2.17100 A5 2.01050 -0.00019 0.00000 -0.00506 -0.01081 1.99969 A6 2.10613 0.00013 0.00000 0.00300 0.00473 2.11086 A7 2.10272 0.00035 0.00000 0.00400 0.00444 2.10715 A8 2.05717 -0.00069 0.00000 0.00062 -0.00031 2.05686 A9 2.11159 0.00026 0.00000 -0.00733 -0.00693 2.10466 A10 2.28569 -0.00021 0.00000 -0.04949 -0.04949 2.23620 A11 2.09724 -0.00489 0.00000 -0.00232 -0.00232 2.09493 A12 2.15306 0.00012 0.00000 0.00716 0.00989 2.16295 A13 2.01060 -0.00038 0.00000 -0.00565 -0.01111 1.99950 A14 2.11938 0.00027 0.00000 -0.00162 0.00109 2.12047 A15 2.15908 -0.00001 0.00000 -0.00019 -0.00019 2.15888 A16 2.15174 0.00001 0.00000 -0.00025 -0.00025 2.15149 A17 1.97233 0.00000 0.00000 0.00045 0.00045 1.97278 A18 2.15386 0.00000 0.00000 -0.00048 -0.00048 2.15339 A19 2.15579 0.00000 0.00000 -0.00012 -0.00012 2.15567 A20 1.97353 0.00000 0.00000 0.00059 0.00059 1.97412 A21 2.08434 0.00079 0.00000 0.02560 0.02330 2.10764 A22 1.63816 -0.00028 0.00000 -0.03047 -0.03015 1.60801 A23 2.04421 -0.00067 0.00000 -0.00562 -0.00445 2.03976 A24 1.67863 -0.00195 0.00000 -0.02985 -0.02938 1.64925 A25 2.11173 0.00002 0.00000 -0.01487 -0.01384 2.09789 A26 1.66821 0.00182 0.00000 0.04430 0.04410 1.71232 A27 2.08557 0.00037 0.00000 -0.01659 -0.02057 2.06500 A28 2.10174 -0.00026 0.00000 -0.00352 -0.00301 2.09872 A29 2.02872 -0.00011 0.00000 -0.00393 -0.00286 2.02586 D1 0.00740 0.00025 0.00000 -0.01176 -0.01151 -0.00410 D2 2.98677 -0.00020 0.00000 -0.03107 -0.03045 2.95632 D3 -3.00404 0.00041 0.00000 -0.00001 -0.00037 -3.00441 D4 -0.02467 -0.00004 0.00000 -0.01932 -0.01931 -0.04398 D5 -0.49801 -0.00025 0.00000 -0.05415 -0.05284 -0.55085 D6 3.04341 -0.00025 0.00000 0.01516 0.01609 3.05949 D7 2.77504 -0.00008 0.00000 -0.04242 -0.04176 2.73328 D8 0.03327 -0.00009 0.00000 0.02690 0.02717 0.06043 D9 -0.00203 -0.00039 0.00000 -0.28817 -0.28779 -0.28982 D10 -3.12570 -0.00083 0.00000 -0.28137 -0.28083 2.87666 D11 3.12874 0.00001 0.00000 -0.21643 -0.21592 2.91282 D12 0.00507 -0.00044 0.00000 -0.20962 -0.20896 -0.20389 D13 0.00595 0.00020 0.00000 0.01939 0.01973 0.02568 D14 -3.13324 0.00018 0.00000 0.02060 0.02095 -3.11229 D15 -3.12426 -0.00021 0.00000 -0.05605 -0.05639 3.10254 D16 0.01974 -0.00023 0.00000 -0.05483 -0.05517 -0.03543 D17 -0.51195 -0.00005 0.00000 0.14311 0.14353 -0.36842 D18 1.22146 -0.00235 0.00000 0.09486 0.09458 1.31604 D19 2.93685 -0.00054 0.00000 0.12816 0.12802 3.06487 D20 2.61923 0.00032 0.00000 0.21215 0.21267 2.83190 D21 -1.93055 -0.00198 0.00000 0.16391 0.16373 -1.76682 D22 -0.21516 -0.00016 0.00000 0.19721 0.19717 -0.01799 D23 0.53707 0.00016 0.00000 -0.02063 -0.02160 0.51547 D24 -1.17296 0.00148 0.00000 0.02746 0.02729 -1.14566 D25 -2.92388 0.00055 0.00000 -0.00304 -0.00360 -2.92748 D26 -2.76762 -0.00028 0.00000 -0.03893 -0.03940 -2.80702 D27 1.80554 0.00103 0.00000 0.00915 0.00949 1.81503 D28 0.05462 0.00010 0.00000 -0.02135 -0.02140 0.03322 D29 1.85146 -0.00155 0.00000 -0.20249 -0.20249 1.64897 D30 -0.95542 -0.00147 0.00000 0.00668 0.00710 -0.94831 D31 1.14194 -0.00099 0.00000 0.02347 0.02305 1.16499 D32 -3.01068 -0.00099 0.00000 0.01116 0.01115 -2.99953 D33 0.00952 -0.00025 0.00000 -0.00807 -0.00793 0.00158 D34 3.14114 -0.00023 0.00000 -0.00759 -0.00745 3.13369 D35 3.13210 0.00021 0.00000 -0.01532 -0.01547 3.11664 D36 -0.01947 0.00023 0.00000 -0.01484 -0.01498 -0.03444 D37 0.48757 0.00042 0.00000 0.17553 0.17559 0.66316 D38 -3.03758 0.00038 0.00000 0.10928 0.10969 -2.92789 D39 -2.63647 -0.00002 0.00000 0.18209 0.18225 -2.45422 D40 0.12156 -0.00005 0.00000 0.11584 0.11635 0.23791 Item Value Threshold Converged? Maximum Force 0.004892 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.497409 0.001800 NO RMS Displacement 0.158138 0.001200 NO Predicted change in Energy=-1.591672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043233 -1.363830 1.451700 2 6 0 1.394955 0.326901 -0.391330 3 6 0 0.863002 -1.936646 0.544672 4 1 0 -0.539612 -1.992390 2.191880 5 1 0 1.079183 -2.999519 0.573471 6 16 0 -1.508691 -0.308599 -0.669237 7 8 0 -0.412135 -1.041368 -1.341474 8 8 0 -1.906903 1.052951 -0.857490 9 6 0 0.561648 0.904081 0.693679 10 6 0 0.686411 2.160264 1.145362 11 1 0 1.404862 2.867093 0.758741 12 1 0 0.069674 2.571441 1.930532 13 6 0 2.128160 1.050538 -1.249552 14 1 0 2.195569 2.129628 -1.212016 15 1 0 2.709256 0.616891 -2.050870 16 6 0 1.301738 -1.151096 -0.522830 17 1 0 1.841532 -1.607818 -1.355942 18 6 0 -0.420636 -0.035226 1.281264 19 1 0 -1.180599 0.407504 1.927106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.885086 0.000000 3 C 1.404307 2.506536 0.000000 4 H 1.090571 3.974247 2.164192 0.000000 5 H 2.169466 3.477876 1.085017 2.500811 0.000000 6 S 2.785579 2.985340 3.122346 3.458360 3.934776 7 O 2.835822 2.457744 2.446435 3.661322 3.118557 8 O 3.827069 3.412730 4.310003 4.521310 5.233247 9 C 2.466556 1.484851 2.860550 3.441936 3.939591 10 C 3.611851 2.494931 4.144477 4.454534 5.206217 11 H 4.525250 2.788429 4.838941 5.426734 5.878565 12 H 3.965903 3.490756 4.782554 4.611733 5.822054 13 C 4.223847 1.340815 3.707174 5.312238 4.563631 14 H 4.930706 2.136429 4.625611 6.004894 5.544585 15 H 4.875188 2.136716 4.082408 5.946799 4.756335 16 C 2.398536 1.486761 1.396116 3.386443 2.160572 17 H 3.390387 2.207497 2.162865 4.290079 2.498128 18 C 1.391643 2.495011 2.409500 2.161913 3.396683 19 H 2.158063 3.466283 3.403302 2.498091 4.306593 6 7 8 9 10 6 S 0.000000 7 O 1.480300 0.000000 8 O 1.431025 2.618157 0.000000 9 C 2.759427 2.979072 2.919252 0.000000 10 C 3.769155 4.200191 3.458733 1.340739 0.000000 11 H 4.540147 4.794627 4.107445 2.137443 1.079470 12 H 4.188636 4.898015 3.739751 2.133526 1.079779 13 C 3.925648 3.292054 4.054066 2.500311 3.007614 14 H 4.467785 4.107565 4.256195 2.793445 2.799237 15 H 4.533931 3.605017 4.787821 3.496748 4.085315 16 C 2.937644 1.902519 3.907071 2.500276 3.758537 17 H 3.658351 2.323809 4.623734 3.485496 4.667897 18 C 2.250123 2.809118 2.822657 1.480687 2.462560 19 H 2.713198 3.656963 2.949254 2.191655 2.677502 11 12 13 14 15 11 H 0.000000 12 H 1.800898 0.000000 13 C 2.802904 4.082088 0.000000 14 H 2.247877 3.819717 1.081844 0.000000 15 H 3.828677 5.161320 1.080663 1.804418 0.000000 16 C 4.218874 4.625392 2.461360 3.469447 2.727965 17 H 4.968640 5.604158 2.675879 3.756934 2.487006 18 C 3.468275 2.730690 3.752369 4.212786 4.617857 19 H 3.754899 2.499163 4.631688 4.921209 5.567684 16 17 18 19 16 C 0.000000 17 H 1.092725 0.000000 18 C 2.732488 3.813830 0.000000 19 H 3.820133 4.896243 1.091176 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 -0.615054 -1.116000 1.587884 2 6 0 1.316266 -0.375210 -0.423323 3 6 0 -0.210043 -2.060808 0.631127 4 1 0 -1.295465 -1.411562 2.387277 5 1 0 -0.563651 -3.085447 0.679468 6 16 0 -1.517716 0.563093 -0.443200 7 8 0 -1.010691 -0.619023 -1.175877 8 8 0 -1.181802 1.939257 -0.646094 9 6 0 0.991464 0.534133 0.704675 10 6 0 1.777394 1.545624 1.100631 11 1 0 2.718682 1.791194 0.632735 12 1 0 1.527300 2.205078 1.918247 13 6 0 2.237551 -0.117406 -1.362768 14 1 0 2.848022 0.775723 -1.368525 15 1 0 2.444277 -0.777816 -2.192802 16 6 0 0.472364 -1.597147 -0.495141 17 1 0 0.629200 -2.255966 -1.352700 18 6 0 -0.276543 0.221012 1.402206 19 1 0 -0.645370 0.982255 2.091512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2756591 1.1360225 0.9836946 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4131008212 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989459 0.003768 -0.001666 0.144756 Ang= 16.65 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) = 0.107851171387E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-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 0.002877180 -0.006468064 -0.000597243 2 6 0.000752092 0.000844578 -0.001521387 3 6 -0.002112363 -0.002436395 0.005201094 4 1 0.000572118 0.000236897 0.000376398 5 1 0.000638739 0.000210540 0.000683280 6 16 0.002304439 0.003761836 0.005573105 7 8 0.006583109 -0.003939613 -0.002846768 8 8 -0.004190314 0.002021303 -0.003655738 9 6 0.000572342 0.002971331 0.000456899 10 6 0.000293828 -0.000734626 -0.001085649 11 1 -0.000034365 -0.000200248 -0.000059352 12 1 -0.000020573 -0.000046476 -0.000001384 13 6 0.000656044 -0.000114737 0.002126697 14 1 -0.000111767 -0.000001455 0.000219991 15 1 -0.000004852 -0.000074955 -0.000050985 16 6 -0.003658114 0.001683936 -0.006457273 17 1 -0.000981454 -0.000004668 -0.000711664 18 6 -0.004256720 0.001787288 0.001469254 19 1 0.000120631 0.000503529 0.000880725 ------------------------------------------------------------------- Cartesian Forces: Max 0.006583109 RMS 0.002462359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010016538 RMS 0.002094784 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03594 0.00140 0.01036 0.01212 0.01696 Eigenvalues --- 0.01839 0.01924 0.02021 0.02135 0.02434 Eigenvalues --- 0.02620 0.02885 0.04228 0.04441 0.04738 Eigenvalues --- 0.06102 0.07058 0.08422 0.08544 0.08642 Eigenvalues --- 0.10007 0.10327 0.10525 0.10763 0.10848 Eigenvalues --- 0.10970 0.14134 0.15071 0.15253 0.16672 Eigenvalues --- 0.18234 0.25951 0.26133 0.26827 0.26846 Eigenvalues --- 0.26897 0.27307 0.27927 0.28043 0.28154 Eigenvalues --- 0.36559 0.37747 0.40531 0.41230 0.48067 Eigenvalues --- 0.51577 0.62062 0.66605 0.75350 0.76389 Eigenvalues --- 0.93348 Eigenvectors required to have negative eigenvalues: R11 D29 D23 D37 D5 1 -0.67777 -0.28191 0.20601 0.19817 -0.19181 D17 D26 D20 A22 R9 1 -0.18603 0.17388 -0.16613 0.16505 0.14725 RFO step: Lambda0=3.406987774D-04 Lambda=-2.63492550D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07248915 RMS(Int)= 0.00249880 Iteration 2 RMS(Cart)= 0.00352640 RMS(Int)= 0.00025983 Iteration 3 RMS(Cart)= 0.00002219 RMS(Int)= 0.00025939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65376 -0.00207 0.00000 0.00844 0.00868 2.66244 R2 2.06088 -0.00014 0.00000 -0.00061 -0.00061 2.06027 R3 2.62982 0.00465 0.00000 -0.00558 -0.00549 2.62434 R4 2.80596 0.00220 0.00000 0.00508 0.00486 2.81082 R5 2.53377 -0.00128 0.00000 -0.00153 -0.00153 2.53225 R6 2.80957 0.00098 0.00000 0.00140 0.00140 2.81097 R7 2.05038 -0.00006 0.00000 -0.00071 -0.00071 2.04967 R8 2.63828 0.00646 0.00000 -0.00536 -0.00523 2.63305 R9 2.79736 0.00513 0.00000 -0.01497 -0.01497 2.78240 R10 2.70425 0.00357 0.00000 -0.00796 -0.00796 2.69628 R11 3.59524 -0.00373 0.00000 0.02697 0.02697 3.62221 R12 2.53363 -0.00128 0.00000 -0.00025 -0.00025 2.53338 R13 2.79809 0.00363 0.00000 0.00057 0.00036 2.79845 R14 2.03990 -0.00013 0.00000 0.00010 0.00010 2.04001 R15 2.04049 -0.00001 0.00000 0.00011 0.00011 2.04060 R16 2.04439 0.00000 0.00000 -0.00011 -0.00011 2.04427 R17 2.04216 0.00007 0.00000 0.00021 0.00021 2.04236 R18 2.06495 0.00006 0.00000 -0.00170 -0.00170 2.06325 R19 2.06202 0.00064 0.00000 -0.00152 -0.00152 2.06050 A1 2.09093 0.00020 0.00000 -0.00567 -0.00558 2.08535 A2 2.07753 -0.00030 0.00000 0.00950 0.00927 2.08680 A3 2.10591 0.00014 0.00000 -0.00207 -0.00201 2.10390 A4 2.17100 -0.00090 0.00000 -0.00735 -0.00708 2.16392 A5 1.99969 -0.00033 0.00000 0.01004 0.00892 2.00861 A6 2.11086 0.00128 0.00000 -0.00073 -0.00047 2.11039 A7 2.10715 -0.00124 0.00000 -0.00618 -0.00616 2.10099 A8 2.05686 0.00204 0.00000 0.00421 0.00402 2.06087 A9 2.10466 -0.00067 0.00000 0.00488 0.00492 2.10958 A10 2.23620 0.00083 0.00000 0.04454 0.04454 2.28074 A11 2.09493 0.00338 0.00000 -0.00862 -0.00862 2.08631 A12 2.16295 -0.00193 0.00000 -0.00949 -0.00893 2.15402 A13 1.99950 0.00168 0.00000 0.01057 0.00941 2.00890 A14 2.12047 0.00023 0.00000 -0.00129 -0.00074 2.11973 A15 2.15888 -0.00019 0.00000 -0.00046 -0.00046 2.15843 A16 2.15149 0.00004 0.00000 0.00062 0.00062 2.15211 A17 1.97278 0.00015 0.00000 -0.00016 -0.00016 1.97262 A18 2.15339 -0.00029 0.00000 -0.00017 -0.00017 2.15322 A19 2.15567 0.00009 0.00000 -0.00020 -0.00020 2.15547 A20 1.97412 0.00020 0.00000 0.00038 0.00038 1.97450 A21 2.10764 -0.00170 0.00000 -0.00971 -0.01006 2.09758 A22 1.60801 -0.00063 0.00000 0.00519 0.00527 1.61328 A23 2.03976 0.00228 0.00000 0.00284 0.00297 2.04273 A24 1.64925 0.00382 0.00000 0.01778 0.01781 1.66705 A25 2.09789 -0.00091 0.00000 0.00887 0.00909 2.10698 A26 1.71232 -0.00219 0.00000 -0.03104 -0.03106 1.68125 A27 2.06500 -0.00171 0.00000 0.01072 0.00955 2.07455 A28 2.09872 0.00092 0.00000 0.00664 0.00649 2.10521 A29 2.02586 0.00046 0.00000 0.00408 0.00407 2.02993 D1 -0.00410 0.00014 0.00000 0.00078 0.00091 -0.00319 D2 2.95632 0.00088 0.00000 0.01932 0.01947 2.97579 D3 -3.00441 -0.00018 0.00000 -0.01309 -0.01309 -3.01750 D4 -0.04398 0.00056 0.00000 0.00545 0.00546 -0.03852 D5 -0.55085 -0.00012 0.00000 0.03843 0.03880 -0.51204 D6 3.05949 0.00055 0.00000 -0.01303 -0.01281 3.04669 D7 2.73328 -0.00045 0.00000 0.02472 0.02493 2.75821 D8 0.06043 0.00022 0.00000 -0.02674 -0.02668 0.03376 D9 -0.28982 0.00125 0.00000 0.11799 0.11812 -0.17169 D10 2.87666 0.00198 0.00000 0.12784 0.12799 3.00465 D11 2.91282 0.00049 0.00000 0.08132 0.08151 2.99433 D12 -0.20389 0.00122 0.00000 0.09117 0.09138 -0.11251 D13 0.02568 -0.00033 0.00000 -0.01105 -0.01091 0.01477 D14 -3.11229 -0.00035 0.00000 -0.01250 -0.01236 -3.12465 D15 3.10254 0.00041 0.00000 0.02817 0.02803 3.13057 D16 -0.03543 0.00040 0.00000 0.02672 0.02658 -0.00885 D17 -0.36842 -0.00106 0.00000 -0.05084 -0.05066 -0.41908 D18 1.31604 0.00284 0.00000 -0.02796 -0.02790 1.28814 D19 3.06487 0.00033 0.00000 -0.05992 -0.05984 3.00503 D20 2.83190 -0.00171 0.00000 -0.08585 -0.08578 2.74613 D21 -1.76682 0.00219 0.00000 -0.06297 -0.06301 -1.82984 D22 -0.01799 -0.00032 0.00000 -0.09493 -0.09496 -0.11295 D23 0.51547 0.00068 0.00000 -0.00134 -0.00153 0.51394 D24 -1.14566 -0.00067 0.00000 -0.01688 -0.01690 -1.16257 D25 -2.92748 -0.00024 0.00000 0.00690 0.00682 -2.92066 D26 -2.80702 0.00135 0.00000 0.01597 0.01592 -2.79110 D27 1.81503 0.00001 0.00000 0.00043 0.00055 1.81558 D28 0.03322 0.00043 0.00000 0.02421 0.02427 0.05749 D29 1.64897 0.01002 0.00000 0.17277 0.17277 1.82174 D30 -0.94831 0.00517 0.00000 0.00080 0.00092 -0.94739 D31 1.16499 0.00373 0.00000 -0.00677 -0.00680 1.15819 D32 -2.99953 0.00322 0.00000 0.00059 0.00050 -2.99903 D33 0.00158 0.00038 0.00000 0.00783 0.00783 0.00941 D34 3.13369 0.00038 0.00000 0.00952 0.00952 -3.13997 D35 3.11664 -0.00038 0.00000 -0.00252 -0.00252 3.11412 D36 -0.03444 -0.00038 0.00000 -0.00083 -0.00082 -0.03527 D37 0.66316 -0.00036 0.00000 -0.09138 -0.09131 0.57185 D38 -2.92789 -0.00085 0.00000 -0.04145 -0.04132 -2.96921 D39 -2.45422 0.00038 0.00000 -0.08167 -0.08152 -2.53574 D40 0.23791 -0.00010 0.00000 -0.03173 -0.03153 0.20638 Item Value Threshold Converged? Maximum Force 0.010017 0.000450 NO RMS Force 0.002095 0.000300 NO Maximum Displacement 0.301404 0.001800 NO RMS Displacement 0.072668 0.001200 NO Predicted change in Energy=-1.307059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011780 -1.373332 1.465096 2 6 0 1.397910 0.318333 -0.387010 3 6 0 0.857632 -1.946703 0.516218 4 1 0 -0.477991 -2.008653 2.218524 5 1 0 1.065213 -3.011125 0.535179 6 16 0 -1.521191 -0.273843 -0.663476 7 8 0 -0.452155 -1.006375 -1.362378 8 8 0 -2.066400 1.023641 -0.898150 9 6 0 0.556409 0.903662 0.690807 10 6 0 0.652724 2.179131 1.092212 11 1 0 1.341445 2.891174 0.663222 12 1 0 0.041867 2.601866 1.875921 13 6 0 2.194545 1.037586 -1.189297 14 1 0 2.304025 2.111041 -1.112073 15 1 0 2.791361 0.605758 -1.980122 16 6 0 1.277921 -1.155251 -0.550731 17 1 0 1.777472 -1.601153 -1.413111 18 6 0 -0.382722 -0.041134 1.337642 19 1 0 -1.122107 0.396176 2.009190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.877369 0.000000 3 C 1.408901 2.497621 0.000000 4 H 1.090248 3.965183 2.164619 0.000000 5 H 2.169568 3.470794 1.084640 2.494008 0.000000 6 S 2.831611 2.991364 3.138301 3.521897 3.952084 7 O 2.884995 2.475668 2.475657 3.718614 3.149944 8 O 3.943587 3.572137 4.401515 4.629418 5.304787 9 C 2.471247 1.487421 2.871549 3.447533 3.950779 10 C 3.633263 2.491178 4.170882 4.481588 5.236333 11 H 4.545352 2.779511 4.864230 5.453221 5.910146 12 H 3.996730 3.489159 4.817026 4.652367 5.860929 13 C 4.210250 1.340007 3.688102 5.294835 4.543267 14 H 4.913818 2.135547 4.605287 5.983676 5.521293 15 H 4.862502 2.135960 4.060305 5.928950 4.731614 16 C 2.403008 1.487499 1.393347 3.388258 2.160721 17 H 3.396675 2.209384 2.165137 4.294409 2.508220 18 C 1.388739 2.504853 2.417521 2.157814 3.400192 19 H 2.158709 3.478264 3.411365 2.498381 4.308918 6 7 8 9 10 6 S 0.000000 7 O 1.472380 0.000000 8 O 1.426811 2.634816 0.000000 9 C 2.745364 2.980102 3.068925 0.000000 10 C 3.718256 4.170517 3.562349 1.340606 0.000000 11 H 4.469020 4.744569 4.187955 2.137112 1.079525 12 H 4.142631 4.873401 3.825056 2.133810 1.079839 13 C 3.975303 3.348545 4.270903 2.497242 2.980876 14 H 4.530032 4.168628 4.508748 2.786091 2.755050 15 H 4.594057 3.674368 4.994310 3.495371 4.060604 16 C 2.936770 1.916793 4.006588 2.510202 3.769381 17 H 3.633852 2.308153 4.682955 3.491642 4.672499 18 C 2.314031 2.868209 2.994542 1.480878 2.462104 19 H 2.784123 3.712608 3.120582 2.193876 2.677648 11 12 13 14 15 11 H 0.000000 12 H 1.800900 0.000000 13 C 2.755974 4.059133 0.000000 14 H 2.164911 3.779732 1.081784 0.000000 15 H 3.783206 5.139381 1.080772 1.804684 0.000000 16 C 4.225076 4.640301 2.460996 3.469389 2.726686 17 H 4.968126 5.612078 2.680855 3.761418 2.493979 18 C 3.467855 2.730470 3.767143 4.225112 4.636899 19 H 3.755759 2.497532 4.652087 4.941804 5.592296 16 17 18 19 16 C 0.000000 17 H 1.091824 0.000000 18 C 2.750444 3.829718 0.000000 19 H 3.836698 4.910094 1.090370 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 -0.330064 -1.271775 1.581220 2 6 0 1.364938 -0.140184 -0.449968 3 6 0 0.178794 -2.094137 0.556630 4 1 0 -0.901381 -1.719545 2.394694 5 1 0 0.007206 -3.164932 0.576617 6 16 0 -1.590831 0.316617 -0.395012 7 8 0 -0.923426 -0.728191 -1.189273 8 8 0 -1.677196 1.726279 -0.597950 9 6 0 0.900333 0.681610 0.699476 10 6 0 1.474022 1.838500 1.059627 11 1 0 2.314736 2.276022 0.542762 12 1 0 1.136156 2.433001 1.895370 13 6 0 2.267888 0.273076 -1.349698 14 1 0 2.748688 1.241272 -1.308674 15 1 0 2.588749 -0.324990 -2.190789 16 6 0 0.726849 -1.478771 -0.566926 17 1 0 0.944353 -2.055267 -1.468272 18 6 0 -0.230266 0.108504 1.465174 19 1 0 -0.695195 0.762928 2.203061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2724780 1.1071767 0.9575486 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 349.7543277151 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995712 -0.012943 -0.010799 -0.090960 Ang= -10.62 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) = 0.977355556580E-02 A.U. after 17 cycles NFock= 16 Conv=0.39D-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 -0.000250643 0.000106853 -0.000153990 2 6 -0.000630402 0.000052851 -0.000126749 3 6 0.000194419 -0.000271602 0.000629204 4 1 -0.000006456 -0.000005343 0.000001880 5 1 0.000109338 -0.000010890 -0.000007092 6 16 -0.001099653 -0.000354576 0.000668335 7 8 0.000790179 0.000188632 -0.000190082 8 8 0.000483658 0.000029897 0.000170158 9 6 0.000116962 -0.000457172 0.000140747 10 6 -0.000352180 0.000261009 -0.000337352 11 1 -0.000006927 0.000025086 0.000003965 12 1 -0.000017778 0.000008023 0.000025532 13 6 0.000751976 0.000039681 0.000541136 14 1 0.000037663 -0.000020717 -0.000024519 15 1 -0.000005376 0.000010429 -0.000006468 16 6 -0.000406258 0.000151736 -0.000760043 17 1 -0.000136238 -0.000061614 -0.000143185 18 6 0.000347152 0.000409643 -0.000397967 19 1 0.000080563 -0.000101929 -0.000033511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099653 RMS 0.000336686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001154412 RMS 0.000307001 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03773 -0.00037 0.01035 0.01275 0.01692 Eigenvalues --- 0.01840 0.01920 0.02024 0.02142 0.02447 Eigenvalues --- 0.02726 0.02943 0.04313 0.04444 0.04913 Eigenvalues --- 0.06241 0.06987 0.08431 0.08545 0.08640 Eigenvalues --- 0.09857 0.10319 0.10553 0.10777 0.10864 Eigenvalues --- 0.10994 0.14129 0.15091 0.15320 0.16680 Eigenvalues --- 0.18266 0.25959 0.26141 0.26835 0.26846 Eigenvalues --- 0.26902 0.27313 0.27927 0.28044 0.28171 Eigenvalues --- 0.36572 0.37793 0.40570 0.41252 0.48049 Eigenvalues --- 0.51573 0.62149 0.66633 0.75358 0.76401 Eigenvalues --- 0.93617 Eigenvectors required to have negative eigenvalues: R11 D37 D23 D5 D29 1 0.69872 -0.20793 -0.20098 0.19635 0.19295 D26 D17 A22 R9 D7 1 -0.17629 0.17429 -0.17252 -0.16209 0.16075 RFO step: Lambda0=1.457933589D-05 Lambda=-1.39578159D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17861446 RMS(Int)= 0.03080513 Iteration 2 RMS(Cart)= 0.06071556 RMS(Int)= 0.00218592 Iteration 3 RMS(Cart)= 0.00190234 RMS(Int)= 0.00194059 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00194059 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00194059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66244 0.00006 0.00000 -0.00369 -0.00170 2.66074 R2 2.06027 0.00001 0.00000 0.00081 0.00081 2.06108 R3 2.62434 0.00010 0.00000 -0.00241 -0.00145 2.62288 R4 2.81082 -0.00043 0.00000 -0.00259 -0.00457 2.80625 R5 2.53225 0.00018 0.00000 -0.00020 -0.00020 2.53204 R6 2.81097 0.00010 0.00000 0.00385 0.00298 2.81394 R7 2.04967 0.00003 0.00000 -0.00134 -0.00134 2.04834 R8 2.63305 0.00031 0.00000 0.00542 0.00637 2.63941 R9 2.78240 0.00068 0.00000 0.00958 0.00958 2.79197 R10 2.69628 -0.00019 0.00000 -0.00041 -0.00041 2.69587 R11 3.62221 -0.00044 0.00000 -0.04329 -0.04329 3.57892 R12 2.53338 0.00016 0.00000 0.00391 0.00391 2.53728 R13 2.79845 -0.00050 0.00000 -0.00730 -0.00813 2.79033 R14 2.04001 0.00001 0.00000 0.00017 0.00017 2.04017 R15 2.04060 0.00003 0.00000 0.00108 0.00108 2.04168 R16 2.04427 -0.00002 0.00000 -0.00129 -0.00129 2.04298 R17 2.04236 0.00000 0.00000 -0.00071 -0.00071 2.04165 R18 2.06325 0.00008 0.00000 0.00180 0.00180 2.06504 R19 2.06050 -0.00012 0.00000 0.00002 0.00002 2.06052 A1 2.08535 -0.00004 0.00000 -0.00185 -0.00081 2.08455 A2 2.08680 0.00006 0.00000 0.00441 0.00255 2.08935 A3 2.10390 -0.00002 0.00000 -0.00283 -0.00195 2.10195 A4 2.16392 -0.00012 0.00000 0.00540 0.00891 2.17284 A5 2.00861 0.00015 0.00000 0.00348 -0.00621 2.00240 A6 2.11039 -0.00003 0.00000 -0.00721 -0.00372 2.10668 A7 2.10099 0.00026 0.00000 0.00572 0.00669 2.10769 A8 2.06087 -0.00044 0.00000 -0.00704 -0.00882 2.05206 A9 2.10958 0.00016 0.00000 0.00177 0.00267 2.11225 A10 2.28074 -0.00048 0.00000 -0.01283 -0.01283 2.26790 A11 2.08631 -0.00115 0.00000 0.02965 0.02965 2.11596 A12 2.15402 0.00013 0.00000 -0.00395 -0.00002 2.15400 A13 2.00890 -0.00016 0.00000 0.00927 0.00007 2.00897 A14 2.11973 0.00004 0.00000 -0.00361 0.00030 2.12002 A15 2.15843 0.00003 0.00000 0.00127 0.00127 2.15970 A16 2.15211 -0.00002 0.00000 -0.00096 -0.00096 2.15115 A17 1.97262 -0.00001 0.00000 -0.00033 -0.00034 1.97228 A18 2.15322 0.00005 0.00000 0.00259 0.00259 2.15581 A19 2.15547 -0.00002 0.00000 0.00005 0.00005 2.15552 A20 1.97450 -0.00004 0.00000 -0.00265 -0.00265 1.97185 A21 2.09758 0.00004 0.00000 -0.01646 -0.02080 2.07679 A22 1.61328 0.00005 0.00000 0.02178 0.02201 1.63529 A23 2.04273 -0.00021 0.00000 0.00146 0.00320 2.04592 A24 1.66705 -0.00050 0.00000 0.02740 0.02790 1.69495 A25 2.10698 0.00017 0.00000 0.00273 0.00422 2.11119 A26 1.68125 0.00045 0.00000 -0.00685 -0.00715 1.67410 A27 2.07455 0.00025 0.00000 0.03834 0.03299 2.10754 A28 2.10521 -0.00016 0.00000 -0.01169 -0.01018 2.09503 A29 2.02993 -0.00009 0.00000 -0.00376 -0.00185 2.02808 D1 -0.00319 0.00002 0.00000 0.02341 0.02358 0.02038 D2 2.97579 -0.00012 0.00000 0.02667 0.02756 3.00335 D3 -3.01750 0.00007 0.00000 0.02604 0.02556 -2.99194 D4 -0.03852 -0.00007 0.00000 0.02930 0.02955 -0.00897 D5 -0.51204 -0.00010 0.00000 0.05016 0.05166 -0.46038 D6 3.04669 -0.00010 0.00000 -0.01098 -0.01001 3.03667 D7 2.75821 -0.00005 0.00000 0.05274 0.05358 2.81179 D8 0.03376 -0.00004 0.00000 -0.00840 -0.00810 0.02566 D9 -0.17169 0.00034 0.00000 0.40451 0.40449 0.23279 D10 3.00465 0.00015 0.00000 0.34924 0.34881 -2.92972 D11 2.99433 0.00032 0.00000 0.32669 0.32606 -2.96280 D12 -0.11251 0.00013 0.00000 0.27142 0.27038 0.15787 D13 0.01477 0.00000 0.00000 -0.02399 -0.02426 -0.00949 D14 -3.12465 0.00000 0.00000 -0.02160 -0.02186 3.13667 D15 3.13057 0.00002 0.00000 0.05832 0.05858 -3.09403 D16 -0.00885 0.00002 0.00000 0.06071 0.06098 0.05212 D17 -0.41908 -0.00028 0.00000 -0.19987 -0.19954 -0.61862 D18 1.28814 -0.00083 0.00000 -0.15710 -0.15737 1.13077 D19 3.00503 -0.00032 0.00000 -0.15328 -0.15346 2.85156 D20 2.74613 -0.00029 0.00000 -0.27527 -0.27492 2.47121 D21 -1.82984 -0.00084 0.00000 -0.23250 -0.23274 -2.06258 D22 -0.11295 -0.00034 0.00000 -0.22868 -0.22884 -0.34179 D23 0.51394 0.00012 0.00000 0.04117 0.03982 0.55376 D24 -1.16257 0.00036 0.00000 0.00204 0.00164 -1.16093 D25 -2.92066 0.00010 0.00000 -0.00752 -0.00841 -2.92907 D26 -2.79110 0.00000 0.00000 0.04482 0.04421 -2.74689 D27 1.81558 0.00023 0.00000 0.00569 0.00603 1.82161 D28 0.05749 -0.00002 0.00000 -0.00386 -0.00402 0.05346 D29 1.82174 -0.00091 0.00000 0.03816 0.03816 1.85990 D30 -0.94739 -0.00068 0.00000 -0.12690 -0.12521 -1.07260 D31 1.15819 -0.00068 0.00000 -0.13762 -0.13927 1.01892 D32 -2.99903 -0.00052 0.00000 -0.13086 -0.13090 -3.12992 D33 0.00941 -0.00009 0.00000 -0.01381 -0.01390 -0.00449 D34 -3.13997 -0.00009 0.00000 -0.01780 -0.01789 3.12532 D35 3.11412 0.00010 0.00000 0.04511 0.04520 -3.12387 D36 -0.03527 0.00010 0.00000 0.04112 0.04121 0.00594 D37 0.57185 0.00004 0.00000 -0.20960 -0.20993 0.36192 D38 -2.96921 0.00002 0.00000 -0.15349 -0.15289 -3.12211 D39 -2.53574 -0.00014 0.00000 -0.26367 -0.26441 -2.80015 D40 0.20638 -0.00016 0.00000 -0.20756 -0.20737 -0.00099 Item Value Threshold Converged? Maximum Force 0.001154 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.672294 0.001800 NO RMS Displacement 0.226826 0.001200 NO Predicted change in Energy=-1.382637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067353 -1.397785 1.449375 2 6 0 1.433674 0.310546 -0.388446 3 6 0 0.834852 -1.965619 0.414494 4 1 0 -0.344533 -2.042353 2.226841 5 1 0 1.003956 -3.035461 0.372645 6 16 0 -1.609133 -0.266534 -0.505673 7 8 0 -0.541318 -0.857833 -1.338136 8 8 0 -2.189357 1.035991 -0.549635 9 6 0 0.543100 0.908467 0.638494 10 6 0 0.462424 2.228735 0.869046 11 1 0 1.038759 2.967459 0.332680 12 1 0 -0.197183 2.662045 1.606915 13 6 0 2.422993 0.966663 -1.009805 14 1 0 2.659787 2.004973 -0.823746 15 1 0 3.064593 0.514179 -1.752008 16 6 0 1.200412 -1.136927 -0.648734 17 1 0 1.619949 -1.553536 -1.567746 18 6 0 -0.285776 -0.056907 1.387693 19 1 0 -0.960374 0.364698 2.133411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857064 0.000000 3 C 1.408001 2.486810 0.000000 4 H 1.090675 3.941812 2.163664 0.000000 5 H 2.172224 3.458277 1.083933 2.498545 0.000000 6 S 2.812925 3.099264 3.115551 3.495623 3.907254 7 O 2.903833 2.483468 2.488522 3.761765 3.171231 8 O 3.874539 3.698461 4.368644 4.537444 5.255909 9 C 2.490515 1.485004 2.897527 3.466710 3.979653 10 C 3.693847 2.490796 4.235318 4.553787 5.315208 11 H 4.609338 2.781218 4.937968 5.531687 6.003155 12 H 4.071488 3.488655 4.888991 4.747355 5.952120 13 C 4.145747 1.339899 3.626168 5.214332 4.465628 14 H 4.844229 2.136334 4.541941 5.891763 5.438668 15 H 4.784131 2.135571 3.976792 5.830029 4.621723 16 C 2.398736 1.489073 1.396717 3.387564 2.164773 17 H 3.396739 2.213650 2.171512 4.300817 2.518069 18 C 1.387969 2.499240 2.417871 2.156297 3.400811 19 H 2.151853 3.477666 3.407035 2.486339 4.303483 6 7 8 9 10 6 S 0.000000 7 O 1.477449 0.000000 8 O 1.426593 2.631414 0.000000 9 C 2.705893 2.864061 2.982321 0.000000 10 C 3.522438 3.925054 3.235311 1.342672 0.000000 11 H 4.262967 4.463309 3.863908 2.139778 1.079613 12 H 3.877268 4.602314 3.356116 2.135625 1.080412 13 C 4.246524 3.496244 4.635768 2.500855 2.994452 14 H 4.846091 4.325197 4.952602 2.796576 2.782808 15 H 4.899651 3.880245 5.414978 3.496839 4.071966 16 C 2.944757 1.893883 4.027646 2.504527 3.765098 17 H 3.634741 2.282060 4.717311 3.476860 4.645793 18 C 2.319494 2.852529 2.927676 1.476578 2.460276 19 H 2.790001 3.704298 3.026511 2.188812 2.664134 11 12 13 14 15 11 H 0.000000 12 H 1.801251 0.000000 13 C 2.778770 4.072698 0.000000 14 H 2.211659 3.808167 1.081101 0.000000 15 H 3.803750 5.151201 1.080396 1.802222 0.000000 16 C 4.223186 4.633942 2.459709 3.468709 2.723699 17 H 4.938502 5.581359 2.703253 3.781242 2.529109 18 C 3.466156 2.729214 3.759404 4.221156 4.626968 19 H 3.743465 2.477390 4.657182 4.953872 5.596354 16 17 18 19 16 C 0.000000 17 H 1.092775 0.000000 18 C 2.742669 3.821819 0.000000 19 H 3.829387 4.902678 1.090380 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 -0.129518 -1.301809 1.561067 2 6 0 1.464915 0.143905 -0.317898 3 6 0 0.584674 -2.004890 0.572091 4 1 0 -0.629829 -1.855483 2.356496 5 1 0 0.626228 -3.087973 0.582794 6 16 0 -1.622112 -0.075649 -0.483742 7 8 0 -0.616435 -0.827711 -1.262120 8 8 0 -2.042515 1.282561 -0.600767 9 6 0 0.632268 0.890950 0.658761 10 6 0 0.704654 2.221025 0.827372 11 1 0 1.374807 2.860238 0.272516 12 1 0 0.087252 2.763774 1.528462 13 6 0 2.536856 0.648471 -0.943744 14 1 0 2.891752 1.659353 -0.799019 15 1 0 3.134187 0.088618 -1.648738 16 6 0 1.066324 -1.276782 -0.518180 17 1 0 1.450842 -1.783339 -1.406832 18 6 0 -0.319581 0.066843 1.430197 19 1 0 -0.953407 0.600123 2.139286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3400807 1.1053643 0.9198715 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 350.1914722727 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992118 0.015102 0.043745 -0.116451 Ang= 14.40 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) = 0.102331948684E-01 A.U. after 17 cycles NFock= 16 Conv=0.99D-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 0.001914494 -0.001830562 -0.000287454 2 6 0.003010368 -0.000222483 0.001187855 3 6 -0.000791853 0.000774065 0.000159599 4 1 0.000295530 0.000137966 0.000235981 5 1 0.000063657 0.000175014 0.000081717 6 16 0.003391463 0.001497574 0.000594382 7 8 0.000183378 -0.003474775 -0.000249026 8 8 -0.002416940 0.000945326 -0.001160935 9 6 0.000062154 0.002626551 0.000161403 10 6 0.001405707 -0.000971776 0.000373092 11 1 -0.000040670 -0.000197671 -0.000087940 12 1 0.000008428 -0.000048021 -0.000043032 13 6 -0.001299402 0.000023692 -0.000342991 14 1 -0.000172904 0.000011879 0.000179608 15 1 -0.000012993 -0.000038529 -0.000028801 16 6 -0.001440215 0.000940406 -0.001616446 17 1 -0.000566415 0.000170646 0.000188293 18 6 -0.003743537 -0.000992893 0.000005097 19 1 0.000149752 0.000473590 0.000649600 ------------------------------------------------------------------- Cartesian Forces: Max 0.003743537 RMS 0.001235196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004347395 RMS 0.001025334 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05899 0.00232 0.01082 0.01247 0.01507 Eigenvalues --- 0.01708 0.01851 0.01929 0.02116 0.02198 Eigenvalues --- 0.02445 0.02889 0.04318 0.04444 0.04978 Eigenvalues --- 0.05501 0.06949 0.08400 0.08545 0.08633 Eigenvalues --- 0.09867 0.10297 0.10584 0.10789 0.10867 Eigenvalues --- 0.11033 0.13911 0.15085 0.15335 0.16504 Eigenvalues --- 0.18151 0.25713 0.26121 0.26655 0.26846 Eigenvalues --- 0.26891 0.27285 0.27926 0.28041 0.28119 Eigenvalues --- 0.36263 0.37845 0.40403 0.41075 0.48003 Eigenvalues --- 0.51478 0.62086 0.66372 0.75346 0.76364 Eigenvalues --- 0.93215 Eigenvectors required to have negative eigenvalues: R11 D5 D37 D23 D17 1 -0.72416 -0.21280 0.20596 0.19960 -0.18578 D26 D7 R9 D39 D20 1 0.18478 -0.18326 0.17359 0.16214 -0.15733 RFO step: Lambda0=4.942833414D-05 Lambda=-1.22610396D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08723282 RMS(Int)= 0.00174570 Iteration 2 RMS(Cart)= 0.00270848 RMS(Int)= 0.00025511 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00025511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66074 -0.00089 0.00000 0.00251 0.00278 2.66351 R2 2.06108 -0.00002 0.00000 -0.00024 -0.00024 2.06083 R3 2.62288 0.00107 0.00000 -0.00136 -0.00124 2.62164 R4 2.80625 0.00127 0.00000 0.00380 0.00354 2.80979 R5 2.53204 -0.00101 0.00000 -0.00049 -0.00049 2.53156 R6 2.81394 0.00047 0.00000 -0.00133 -0.00145 2.81249 R7 2.04834 -0.00017 0.00000 0.00062 0.00062 2.04896 R8 2.63941 0.00010 0.00000 -0.00633 -0.00620 2.63322 R9 2.79197 -0.00005 0.00000 -0.01064 -0.01064 2.78134 R10 2.69587 0.00188 0.00000 -0.00156 -0.00156 2.69431 R11 3.57892 -0.00092 0.00000 0.03337 0.03337 3.61229 R12 2.53728 -0.00124 0.00000 -0.00253 -0.00253 2.53475 R13 2.79033 0.00236 0.00000 0.00537 0.00527 2.79560 R14 2.04017 -0.00011 0.00000 -0.00007 -0.00007 2.04011 R15 2.04168 -0.00005 0.00000 -0.00049 -0.00049 2.04119 R16 2.04298 0.00000 0.00000 0.00072 0.00072 2.04370 R17 2.04165 0.00003 0.00000 0.00041 0.00041 2.04206 R18 2.06504 -0.00044 0.00000 -0.00225 -0.00225 2.06279 R19 2.06052 0.00053 0.00000 -0.00009 -0.00009 2.06043 A1 2.08455 -0.00003 0.00000 -0.00189 -0.00175 2.08280 A2 2.08935 0.00021 0.00000 0.00240 0.00215 2.09150 A3 2.10195 -0.00015 0.00000 -0.00015 -0.00004 2.10191 A4 2.17284 -0.00063 0.00000 -0.00794 -0.00751 2.16533 A5 2.00240 0.00015 0.00000 0.00922 0.00795 2.01035 A6 2.10668 0.00048 0.00000 0.00016 0.00059 2.10726 A7 2.10769 -0.00077 0.00000 -0.00531 -0.00519 2.10249 A8 2.05206 0.00157 0.00000 0.00647 0.00624 2.05830 A9 2.11225 -0.00076 0.00000 -0.00102 -0.00090 2.11134 A10 2.26790 0.00092 0.00000 0.01921 0.01921 2.28711 A11 2.11596 0.00223 0.00000 -0.01770 -0.01770 2.09826 A12 2.15400 -0.00106 0.00000 -0.00362 -0.00319 2.15081 A13 2.00897 0.00040 0.00000 0.00381 0.00258 2.01155 A14 2.12002 0.00067 0.00000 0.00034 0.00078 2.12080 A15 2.15970 -0.00022 0.00000 -0.00111 -0.00111 2.15859 A16 2.15115 0.00008 0.00000 0.00078 0.00078 2.15193 A17 1.97228 0.00014 0.00000 0.00034 0.00034 1.97262 A18 2.15581 -0.00031 0.00000 -0.00187 -0.00187 2.15393 A19 2.15552 0.00012 0.00000 0.00025 0.00025 2.15577 A20 1.97185 0.00019 0.00000 0.00163 0.00163 1.97348 A21 2.07679 -0.00127 0.00000 0.00620 0.00551 2.08230 A22 1.63529 0.00212 0.00000 -0.00259 -0.00252 1.63277 A23 2.04592 0.00127 0.00000 0.00139 0.00153 2.04745 A24 1.69495 0.00025 0.00000 -0.01461 -0.01453 1.68042 A25 2.11119 -0.00023 0.00000 0.00186 0.00192 2.11312 A26 1.67410 -0.00159 0.00000 -0.01084 -0.01087 1.66323 A27 2.10754 -0.00166 0.00000 -0.01473 -0.01536 2.09218 A28 2.09503 0.00085 0.00000 0.00625 0.00639 2.10142 A29 2.02808 0.00045 0.00000 0.00029 0.00046 2.02853 D1 0.02038 -0.00003 0.00000 -0.00164 -0.00161 0.01878 D2 3.00335 0.00024 0.00000 -0.00074 -0.00061 3.00274 D3 -2.99194 -0.00031 0.00000 -0.00480 -0.00479 -2.99672 D4 -0.00897 -0.00004 0.00000 -0.00390 -0.00379 -0.01276 D5 -0.46038 -0.00052 0.00000 -0.02238 -0.02222 -0.48260 D6 3.03667 0.00058 0.00000 0.00428 0.00433 3.04100 D7 2.81179 -0.00081 0.00000 -0.02545 -0.02531 2.78648 D8 0.02566 0.00029 0.00000 0.00121 0.00124 0.02690 D9 0.23279 -0.00058 0.00000 -0.15668 -0.15676 0.07604 D10 -2.92972 -0.00018 0.00000 -0.12772 -0.12783 -3.05755 D11 -2.96280 -0.00057 0.00000 -0.12603 -0.12619 -3.08899 D12 0.15787 -0.00017 0.00000 -0.09707 -0.09727 0.06060 D13 -0.00949 0.00001 0.00000 0.01184 0.01172 0.00223 D14 3.13667 0.00002 0.00000 0.00974 0.00961 -3.13690 D15 -3.09403 0.00001 0.00000 -0.02077 -0.02065 -3.11468 D16 0.05212 0.00002 0.00000 -0.02288 -0.02276 0.02937 D17 -0.61862 -0.00016 0.00000 0.07581 0.07575 -0.54287 D18 1.13077 0.00114 0.00000 0.05846 0.05839 1.18916 D19 2.85156 0.00064 0.00000 0.04501 0.04494 2.89650 D20 2.47121 -0.00019 0.00000 0.10489 0.10492 2.57613 D21 -2.06258 0.00111 0.00000 0.08755 0.08756 -1.97502 D22 -0.34179 0.00062 0.00000 0.07409 0.07411 -0.26768 D23 0.55376 0.00069 0.00000 -0.02132 -0.02145 0.53232 D24 -1.16093 -0.00166 0.00000 -0.01114 -0.01119 -1.17211 D25 -2.92907 0.00013 0.00000 0.01062 0.01052 -2.91855 D26 -2.74689 0.00096 0.00000 -0.02082 -0.02085 -2.76774 D27 1.82161 -0.00139 0.00000 -0.01065 -0.01059 1.81102 D28 0.05346 0.00040 0.00000 0.01112 0.01111 0.06458 D29 1.85990 0.00435 0.00000 0.02804 0.02804 1.88795 D30 -1.07260 0.00308 0.00000 0.06224 0.06251 -1.01009 D31 1.01892 0.00221 0.00000 0.06596 0.06564 1.08456 D32 -3.12992 0.00168 0.00000 0.06262 0.06267 -3.06726 D33 -0.00449 0.00028 0.00000 0.00965 0.00961 0.00512 D34 3.12532 0.00020 0.00000 0.01050 0.01046 3.13578 D35 -3.12387 -0.00015 0.00000 -0.02113 -0.02109 3.13823 D36 0.00594 -0.00023 0.00000 -0.02028 -0.02024 -0.01430 D37 0.36192 0.00059 0.00000 0.07536 0.07513 0.43706 D38 -3.12211 -0.00037 0.00000 0.05099 0.05099 -3.07112 D39 -2.80015 0.00097 0.00000 0.10365 0.10346 -2.69669 D40 -0.00099 0.00001 0.00000 0.07928 0.07932 0.07833 Item Value Threshold Converged? Maximum Force 0.004347 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.307313 0.001800 NO RMS Displacement 0.087438 0.001200 NO Predicted change in Energy=-6.781792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040548 -1.387973 1.458805 2 6 0 1.420404 0.311013 -0.385092 3 6 0 0.842330 -1.959452 0.450259 4 1 0 -0.384540 -2.029809 2.231227 5 1 0 1.021696 -3.028591 0.430422 6 16 0 -1.575895 -0.267304 -0.572167 7 8 0 -0.517048 -0.924569 -1.355174 8 8 0 -2.185465 1.013949 -0.712258 9 6 0 0.547943 0.906428 0.661376 10 6 0 0.542723 2.214747 0.957085 11 1 0 1.165026 2.943387 0.459781 12 1 0 -0.094362 2.649185 1.713468 13 6 0 2.341257 0.997805 -1.074285 14 1 0 2.532125 2.051975 -0.926310 15 1 0 2.967934 0.556840 -1.836222 16 6 0 1.230574 -1.147367 -0.613440 17 1 0 1.669859 -1.574178 -1.516996 18 6 0 -0.322875 -0.051598 1.377191 19 1 0 -1.018055 0.376312 2.099996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.861906 0.000000 3 C 1.409471 2.487366 0.000000 4 H 1.090546 3.947454 2.163794 0.000000 5 H 2.170679 3.460778 1.084262 2.493584 0.000000 6 S 2.827301 3.057327 3.123544 3.519200 3.921398 7 O 2.905879 2.494282 2.485655 3.755182 3.159588 8 O 3.929106 3.688284 4.400011 4.601293 5.285236 9 C 2.481454 1.486876 2.888685 3.457664 3.970158 10 C 3.671988 2.489170 4.215516 4.527639 5.291444 11 H 4.585104 2.776404 4.913457 5.501986 5.973770 12 H 4.047430 3.487909 4.869561 4.716488 5.926966 13 C 4.171539 1.339642 3.649162 5.246220 4.496359 14 H 4.871341 2.135367 4.565293 5.927726 5.471222 15 H 4.817581 2.135664 4.009727 5.871454 4.666994 16 C 2.401719 1.488305 1.393439 3.388130 2.161546 17 H 3.397752 2.213003 2.168717 4.298526 2.515526 18 C 1.387311 2.505224 2.420085 2.155574 3.400989 19 H 2.155102 3.482241 3.411519 2.491582 4.305975 6 7 8 9 10 6 S 0.000000 7 O 1.471820 0.000000 8 O 1.425767 2.637197 0.000000 9 C 2.722124 2.924591 3.061037 0.000000 10 C 3.603850 4.040417 3.416377 1.341332 0.000000 11 H 4.345815 4.591789 4.040074 2.137904 1.079577 12 H 3.990611 4.729370 3.595949 2.134632 1.080152 13 C 4.146890 3.456056 4.541204 2.497367 2.973573 14 H 4.730782 4.282662 4.835181 2.787473 2.744338 15 H 4.787841 3.817208 5.294314 3.495220 4.053747 16 C 2.941510 1.911542 4.043559 2.511815 3.774056 17 H 3.624298 2.287082 4.712699 3.486747 4.663418 18 C 2.327355 2.874996 2.995067 1.479368 2.462128 19 H 2.804618 3.725789 3.110981 2.191574 2.668729 11 12 13 14 15 11 H 0.000000 12 H 1.801206 0.000000 13 C 2.742658 4.053500 0.000000 14 H 2.141221 3.771409 1.081482 0.000000 15 H 3.770638 5.133795 1.080611 1.803689 0.000000 16 C 4.229701 4.645833 2.459218 3.468099 2.723589 17 H 4.956904 5.602246 2.694784 3.773777 2.515579 18 C 3.467770 2.731214 3.769427 4.228731 4.639573 19 H 3.747802 2.483659 4.663399 4.956829 5.604864 16 17 18 19 16 C 0.000000 17 H 1.091582 0.000000 18 C 2.752549 3.829563 0.000000 19 H 3.839358 4.910389 1.090335 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 -0.180312 -1.281613 1.585355 2 6 0 1.436923 0.042784 -0.369391 3 6 0 0.459076 -2.037107 0.581851 4 1 0 -0.694283 -1.797820 2.396930 5 1 0 0.426688 -3.120641 0.604856 6 16 0 -1.619350 0.054394 -0.448824 7 8 0 -0.736617 -0.826729 -1.230270 8 8 0 -1.973198 1.423714 -0.629287 9 6 0 0.734233 0.837003 0.672839 10 6 0 0.993537 2.131502 0.909918 11 1 0 1.727434 2.704812 0.363842 12 1 0 0.480080 2.710818 1.663232 13 6 0 2.448585 0.509363 -1.113356 14 1 0 2.845561 1.510804 -1.017810 15 1 0 2.950376 -0.074530 -1.871642 16 6 0 0.959662 -1.358063 -0.527195 17 1 0 1.275478 -1.896910 -1.422435 18 6 0 -0.280083 0.095869 1.454127 19 1 0 -0.852948 0.678851 2.175783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3087754 1.0975988 0.9290018 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 349.5259696808 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999129 0.000119 -0.017631 0.037832 Ang= 4.78 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) = 0.959122440094E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-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 0.000126051 -0.000048677 0.000484895 2 6 0.000463267 -0.000256987 0.000385628 3 6 0.000307198 0.000121452 -0.000166185 4 1 -0.000065661 -0.000006094 0.000002310 5 1 0.000021998 -0.000023129 0.000009884 6 16 -0.000388380 0.000278468 -0.000381260 7 8 -0.000225885 -0.000544855 0.000334148 8 8 0.000154890 0.000111934 0.000010160 9 6 -0.000211891 -0.000359212 0.000019247 10 6 -0.000011457 0.000131741 0.000330662 11 1 -0.000001869 0.000057453 0.000000842 12 1 0.000033989 0.000004082 0.000012345 13 6 0.000047198 0.000032607 -0.000432427 14 1 0.000046764 0.000012598 -0.000002274 15 1 -0.000009001 0.000011199 0.000002785 16 6 -0.000539775 0.000555899 -0.000141509 17 1 0.000232842 0.000012419 0.000078914 18 6 0.000120379 -0.000107789 -0.000506668 19 1 -0.000100657 0.000016888 -0.000041496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555899 RMS 0.000235805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000884311 RMS 0.000189639 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 8 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05451 0.00218 0.01097 0.01199 0.01685 Eigenvalues --- 0.01841 0.01856 0.01967 0.02153 0.02198 Eigenvalues --- 0.02665 0.02856 0.04252 0.04435 0.04780 Eigenvalues --- 0.05619 0.06989 0.08433 0.08545 0.08647 Eigenvalues --- 0.09804 0.10308 0.10573 0.10786 0.10871 Eigenvalues --- 0.11018 0.14069 0.15129 0.15351 0.16589 Eigenvalues --- 0.18179 0.25559 0.26131 0.26618 0.26846 Eigenvalues --- 0.26891 0.27301 0.27927 0.28042 0.28098 Eigenvalues --- 0.36208 0.37835 0.40417 0.41159 0.47893 Eigenvalues --- 0.51453 0.62098 0.66333 0.75356 0.76366 Eigenvalues --- 0.93215 Eigenvectors required to have negative eigenvalues: R11 D5 D37 D7 D26 1 -0.74749 -0.20465 0.19265 -0.18362 0.17835 D23 D17 R9 D20 D39 1 0.17732 -0.17142 0.17090 -0.14942 0.14711 RFO step: Lambda0=1.589334254D-07 Lambda=-1.20649940D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04616466 RMS(Int)= 0.00051462 Iteration 2 RMS(Cart)= 0.00078921 RMS(Int)= 0.00008191 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00008191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66351 -0.00008 0.00000 0.00038 0.00046 2.66397 R2 2.06083 0.00003 0.00000 -0.00025 -0.00025 2.06058 R3 2.62164 -0.00016 0.00000 0.00036 0.00040 2.62204 R4 2.80979 0.00023 0.00000 0.00001 -0.00007 2.80972 R5 2.53156 0.00031 0.00000 0.00105 0.00105 2.53261 R6 2.81249 -0.00020 0.00000 -0.00182 -0.00185 2.81064 R7 2.04896 0.00003 0.00000 0.00067 0.00067 2.04963 R8 2.63322 -0.00009 0.00000 -0.00065 -0.00061 2.63261 R9 2.78134 0.00014 0.00000 0.00150 0.00150 2.78283 R10 2.69431 0.00003 0.00000 0.00217 0.00217 2.69648 R11 3.61229 0.00042 0.00000 0.01569 0.01569 3.62798 R12 2.53475 0.00026 0.00000 0.00033 0.00033 2.53508 R13 2.79560 -0.00013 0.00000 0.00016 0.00013 2.79573 R14 2.04011 0.00004 0.00000 0.00006 0.00006 2.04017 R15 2.04119 -0.00001 0.00000 -0.00024 -0.00024 2.04095 R16 2.04370 0.00002 0.00000 0.00017 0.00017 2.04387 R17 2.04206 -0.00001 0.00000 0.00005 0.00005 2.04211 R18 2.06279 0.00002 0.00000 0.00020 0.00020 2.06299 R19 2.06043 0.00004 0.00000 0.00049 0.00049 2.06092 A1 2.08280 0.00015 0.00000 0.00114 0.00119 2.08398 A2 2.09150 -0.00028 0.00000 -0.00300 -0.00308 2.08842 A3 2.10191 0.00011 0.00000 0.00164 0.00167 2.10358 A4 2.16533 0.00041 0.00000 0.00110 0.00126 2.16659 A5 2.01035 -0.00029 0.00000 0.00053 0.00013 2.01049 A6 2.10726 -0.00012 0.00000 -0.00135 -0.00119 2.10607 A7 2.10249 -0.00007 0.00000 -0.00111 -0.00107 2.10142 A8 2.05830 0.00014 0.00000 0.00170 0.00162 2.05992 A9 2.11134 -0.00007 0.00000 -0.00122 -0.00119 2.11016 A10 2.28711 -0.00028 0.00000 -0.01326 -0.01326 2.27385 A11 2.09826 0.00088 0.00000 -0.00280 -0.00280 2.09545 A12 2.15081 0.00025 0.00000 0.00239 0.00257 2.15338 A13 2.01155 0.00006 0.00000 0.00038 -0.00001 2.01154 A14 2.12080 -0.00031 0.00000 -0.00282 -0.00264 2.11816 A15 2.15859 0.00005 0.00000 0.00050 0.00050 2.15909 A16 2.15193 -0.00001 0.00000 0.00002 0.00002 2.15195 A17 1.97262 -0.00004 0.00000 -0.00051 -0.00051 1.97211 A18 2.15393 0.00004 0.00000 0.00034 0.00034 2.15428 A19 2.15577 -0.00002 0.00000 -0.00033 -0.00033 2.15544 A20 1.97348 -0.00003 0.00000 -0.00002 -0.00002 1.97346 A21 2.08230 0.00008 0.00000 0.00522 0.00505 2.08735 A22 1.63277 0.00017 0.00000 -0.00459 -0.00458 1.62819 A23 2.04745 0.00002 0.00000 -0.00089 -0.00081 2.04665 A24 1.68042 0.00019 0.00000 -0.00754 -0.00751 1.67291 A25 2.11312 -0.00018 0.00000 -0.00312 -0.00304 2.11008 A26 1.66323 -0.00008 0.00000 0.00826 0.00825 1.67148 A27 2.09218 0.00012 0.00000 -0.00383 -0.00406 2.08812 A28 2.10142 -0.00009 0.00000 0.00012 0.00019 2.10161 A29 2.02853 -0.00007 0.00000 -0.00006 0.00003 2.02857 D1 0.01878 -0.00006 0.00000 -0.00803 -0.00802 0.01076 D2 3.00274 -0.00010 0.00000 -0.01259 -0.01255 2.99019 D3 -2.99672 0.00003 0.00000 -0.00616 -0.00619 -3.00291 D4 -0.01276 -0.00001 0.00000 -0.01073 -0.01072 -0.02348 D5 -0.48260 -0.00018 0.00000 -0.00823 -0.00816 -0.49076 D6 3.04100 -0.00005 0.00000 0.00312 0.00317 3.04417 D7 2.78648 -0.00009 0.00000 -0.00631 -0.00627 2.78021 D8 0.02690 0.00004 0.00000 0.00505 0.00506 0.03196 D9 0.07604 -0.00008 0.00000 -0.07628 -0.07630 -0.00026 D10 -3.05755 -0.00004 0.00000 -0.06920 -0.06921 -3.12676 D11 -3.08899 -0.00002 0.00000 -0.06251 -0.06251 3.13168 D12 0.06060 0.00002 0.00000 -0.05543 -0.05543 0.00517 D13 0.00223 0.00006 0.00000 0.00491 0.00491 0.00714 D14 -3.13690 0.00004 0.00000 0.00490 0.00490 -3.13200 D15 -3.11468 -0.00001 0.00000 -0.00961 -0.00961 -3.12429 D16 0.02937 -0.00003 0.00000 -0.00962 -0.00962 0.01975 D17 -0.54287 -0.00017 0.00000 0.03886 0.03888 -0.50399 D18 1.18916 0.00015 0.00000 0.02828 0.02827 1.21743 D19 2.89650 0.00015 0.00000 0.03510 0.03509 2.93159 D20 2.57613 -0.00011 0.00000 0.05217 0.05218 2.62831 D21 -1.97502 0.00022 0.00000 0.04159 0.04157 -1.93345 D22 -0.26768 0.00022 0.00000 0.04840 0.04839 -0.21929 D23 0.53232 0.00026 0.00000 -0.00361 -0.00367 0.52865 D24 -1.17211 -0.00006 0.00000 0.00513 0.00512 -1.16699 D25 -2.91855 -0.00004 0.00000 0.00076 0.00072 -2.91783 D26 -2.76774 0.00021 0.00000 -0.00819 -0.00822 -2.77596 D27 1.81102 -0.00010 0.00000 0.00056 0.00057 1.81159 D28 0.06458 -0.00008 0.00000 -0.00382 -0.00383 0.06075 D29 1.88795 -0.00032 0.00000 -0.04494 -0.04494 1.84300 D30 -1.01009 0.00035 0.00000 0.03259 0.03265 -0.97744 D31 1.08456 0.00049 0.00000 0.03612 0.03607 1.12063 D32 -3.06726 0.00032 0.00000 0.03314 0.03314 -3.03412 D33 0.00512 0.00003 0.00000 0.00188 0.00188 0.00701 D34 3.13578 0.00005 0.00000 0.00273 0.00273 3.13851 D35 3.13823 -0.00001 0.00000 -0.00561 -0.00561 3.13262 D36 -0.01430 0.00001 0.00000 -0.00477 -0.00476 -0.01906 D37 0.43706 0.00021 0.00000 0.04337 0.04336 0.48042 D38 -3.07112 0.00008 0.00000 0.03255 0.03257 -3.03854 D39 -2.69669 0.00024 0.00000 0.05029 0.05027 -2.64642 D40 0.07833 0.00012 0.00000 0.03947 0.03948 0.11780 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.131679 0.001800 NO RMS Displacement 0.046259 0.001200 NO Predicted change in Energy=-6.279901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025741 -1.386074 1.462928 2 6 0 1.411827 0.312675 -0.386161 3 6 0 0.850858 -1.956239 0.472279 4 1 0 -0.413135 -2.027070 2.228114 5 1 0 1.040466 -3.024119 0.463731 6 16 0 -1.564460 -0.263891 -0.598878 7 8 0 -0.506276 -0.956897 -1.352919 8 8 0 -2.126179 1.035317 -0.779468 9 6 0 0.549577 0.903692 0.671154 10 6 0 0.572842 2.203721 1.001347 11 1 0 1.212748 2.931401 0.525361 12 1 0 -0.056075 2.632160 1.767736 13 6 0 2.294653 1.010602 -1.113928 14 1 0 2.462444 2.071860 -0.989951 15 1 0 2.910318 0.571891 -1.886114 16 6 0 1.246255 -1.150803 -0.593415 17 1 0 1.704492 -1.584739 -1.484200 18 6 0 -0.341130 -0.051430 1.366214 19 1 0 -1.050786 0.378744 2.073837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.868120 0.000000 3 C 1.409713 2.489894 0.000000 4 H 1.090411 3.954659 2.164637 0.000000 5 H 2.170541 3.463296 1.084616 2.494015 0.000000 6 S 2.835327 3.039072 3.137703 3.525086 3.941273 7 O 2.897625 2.495105 2.484320 3.738682 3.156903 8 O 3.939827 3.632408 4.402162 4.621502 5.296433 9 C 2.478778 1.486839 2.882624 3.455475 3.963798 10 C 3.660465 2.491010 4.202674 4.514056 5.276173 11 H 4.574780 2.779970 4.901306 5.489016 5.958330 12 H 4.030609 3.489129 4.853260 4.695515 5.907310 13 C 4.187148 1.340197 3.660975 5.265815 4.510096 14 H 4.889933 2.136139 4.578308 5.951985 5.486730 15 H 4.834304 2.136007 4.024280 5.892946 4.685019 16 C 2.402822 1.487324 1.393115 3.388576 2.160838 17 H 3.397534 2.211678 2.166683 4.296659 2.511410 18 C 1.387525 2.505244 2.418316 2.156667 3.400024 19 H 2.155622 3.481440 3.410775 2.493661 4.306420 6 7 8 9 10 6 S 0.000000 7 O 1.472612 0.000000 8 O 1.426914 2.630940 0.000000 9 C 2.728623 2.945078 3.046523 0.000000 10 C 3.635641 4.086143 3.438195 1.341508 0.000000 11 H 4.380262 4.647778 4.055385 2.138377 1.079611 12 H 4.032765 4.777289 3.650135 2.134692 1.080023 13 C 4.096628 3.431234 4.433534 2.498647 2.977004 14 H 4.671683 4.256572 4.708947 2.789793 2.748317 15 H 4.730660 3.780820 5.177424 3.496113 4.057596 16 C 2.947331 1.919846 4.023313 2.511064 3.774861 17 H 3.635172 2.301937 4.694185 3.488792 4.670225 18 C 2.324492 2.870684 2.995224 1.479434 2.460524 19 H 2.796470 3.717941 3.119120 2.191861 2.667760 11 12 13 14 15 11 H 0.000000 12 H 1.800820 0.000000 13 C 2.747227 4.057014 0.000000 14 H 2.143996 3.776468 1.081570 0.000000 15 H 3.776803 5.137588 1.080639 1.803775 0.000000 16 C 4.232868 4.645632 2.457995 3.467263 2.721737 17 H 4.967461 5.608647 2.687227 3.766894 2.503319 18 C 3.466822 2.728393 3.771786 4.233190 4.640913 19 H 3.746655 2.482142 4.664017 4.959458 5.604361 16 17 18 19 16 C 0.000000 17 H 1.091687 0.000000 18 C 2.751101 3.828899 0.000000 19 H 3.837987 4.909833 1.090593 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 -0.221506 -1.291191 1.581062 2 6 0 1.417120 -0.004699 -0.390222 3 6 0 0.391188 -2.059893 0.570619 4 1 0 -0.754363 -1.794955 2.388082 5 1 0 0.325672 -3.142379 0.588615 6 16 0 -1.618655 0.129133 -0.436297 7 8 0 -0.795139 -0.808664 -1.217928 8 8 0 -1.870985 1.519785 -0.632503 9 6 0 0.776965 0.794393 0.687900 10 6 0 1.121259 2.059309 0.972668 11 1 0 1.885650 2.606232 0.441497 12 1 0 0.653450 2.639488 1.754331 13 6 0 2.396336 0.450972 -1.183713 14 1 0 2.813719 1.445564 -1.103902 15 1 0 2.848559 -0.136201 -1.970163 16 6 0 0.903411 -1.392458 -0.539754 17 1 0 1.197292 -1.940542 -1.436983 18 6 0 -0.271726 0.089933 1.457775 19 1 0 -0.820794 0.689511 2.184703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2928819 1.1035360 0.9385425 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 349.5919308326 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 -0.005713 -0.006162 0.021168 Ang= -2.61 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) = 0.954098979071E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 -0.000078725 0.000357454 -0.000081121 2 6 0.000297175 0.000229537 -0.000177247 3 6 0.000117926 -0.000154078 -0.000400984 4 1 0.000025204 0.000037469 0.000012563 5 1 0.000039590 0.000040786 0.000037620 6 16 0.000452563 0.000008786 -0.000488361 7 8 -0.000337950 -0.000056542 0.000295995 8 8 -0.000031238 -0.000187475 0.000180936 9 6 -0.000007683 0.000219298 0.000073601 10 6 0.000081585 -0.000132128 -0.000053297 11 1 0.000008839 -0.000038212 -0.000009000 12 1 -0.000011043 -0.000008334 -0.000007626 13 6 -0.000073969 -0.000018385 0.000161348 14 1 -0.000024067 -0.000016228 0.000017319 15 1 0.000002255 -0.000001328 0.000010722 16 6 -0.000293894 -0.000212501 0.000388938 17 1 -0.000095175 0.000081861 -0.000071936 18 6 -0.000061609 -0.000113906 0.000177923 19 1 -0.000009784 -0.000036075 -0.000067392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488361 RMS 0.000173160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544259 RMS 0.000128175 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04855 0.00235 0.01096 0.01223 0.01695 Eigenvalues --- 0.01823 0.01841 0.01942 0.02180 0.02246 Eigenvalues --- 0.02739 0.02866 0.04277 0.04429 0.04833 Eigenvalues --- 0.05380 0.06966 0.08411 0.08546 0.08635 Eigenvalues --- 0.09741 0.10311 0.10564 0.10783 0.10868 Eigenvalues --- 0.11006 0.14184 0.15101 0.15343 0.16589 Eigenvalues --- 0.18245 0.25243 0.26140 0.26571 0.26846 Eigenvalues --- 0.26891 0.27308 0.27927 0.28041 0.28081 Eigenvalues --- 0.36224 0.37821 0.40433 0.41169 0.47844 Eigenvalues --- 0.51471 0.62105 0.66342 0.75371 0.76371 Eigenvalues --- 0.93638 Eigenvectors required to have negative eigenvalues: R11 D5 D37 D7 R9 1 -0.76256 -0.19226 0.17976 -0.17495 0.17158 D26 D23 D17 D29 R1 1 0.16333 0.15482 -0.15271 -0.14773 -0.13547 RFO step: Lambda0=1.192996511D-07 Lambda=-1.06054395D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00504693 RMS(Int)= 0.00001593 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66397 0.00021 0.00000 0.00053 0.00053 2.66450 R2 2.06058 -0.00002 0.00000 0.00002 0.00002 2.06060 R3 2.62204 -0.00014 0.00000 -0.00026 -0.00026 2.62178 R4 2.80972 -0.00003 0.00000 0.00014 0.00014 2.80986 R5 2.53261 -0.00018 0.00000 -0.00037 -0.00037 2.53223 R6 2.81064 0.00023 0.00000 0.00060 0.00060 2.81124 R7 2.04963 -0.00003 0.00000 -0.00035 -0.00035 2.04928 R8 2.63261 -0.00031 0.00000 -0.00031 -0.00031 2.63230 R9 2.78283 -0.00054 0.00000 -0.00182 -0.00182 2.78101 R10 2.69648 -0.00018 0.00000 -0.00122 -0.00122 2.69526 R11 3.62798 -0.00010 0.00000 -0.00330 -0.00330 3.62468 R12 2.53508 -0.00019 0.00000 -0.00024 -0.00024 2.53484 R13 2.79573 0.00002 0.00000 0.00001 0.00001 2.79574 R14 2.04017 -0.00002 0.00000 -0.00002 -0.00002 2.04015 R15 2.04095 0.00000 0.00000 0.00002 0.00002 2.04096 R16 2.04387 -0.00002 0.00000 0.00000 0.00000 2.04387 R17 2.04211 -0.00001 0.00000 -0.00002 -0.00002 2.04209 R18 2.06299 -0.00001 0.00000 0.00012 0.00012 2.06311 R19 2.06092 -0.00005 0.00000 -0.00026 -0.00026 2.06066 A1 2.08398 -0.00008 0.00000 -0.00038 -0.00038 2.08360 A2 2.08842 0.00019 0.00000 0.00093 0.00093 2.08935 A3 2.10358 -0.00011 0.00000 -0.00052 -0.00052 2.10306 A4 2.16659 -0.00015 0.00000 -0.00037 -0.00037 2.16622 A5 2.01049 0.00003 0.00000 -0.00026 -0.00026 2.01022 A6 2.10607 0.00012 0.00000 0.00061 0.00061 2.10668 A7 2.10142 0.00007 0.00000 0.00031 0.00031 2.10173 A8 2.05992 -0.00014 0.00000 -0.00135 -0.00135 2.05858 A9 2.11016 0.00007 0.00000 0.00125 0.00125 2.11140 A10 2.27385 0.00051 0.00000 0.00814 0.00814 2.28199 A11 2.09545 -0.00019 0.00000 -0.00046 -0.00046 2.09499 A12 2.15338 -0.00011 0.00000 -0.00043 -0.00043 2.15295 A13 2.01154 -0.00002 0.00000 -0.00021 -0.00022 2.01133 A14 2.11816 0.00013 0.00000 0.00063 0.00063 2.11879 A15 2.15909 -0.00004 0.00000 -0.00024 -0.00024 2.15885 A16 2.15195 0.00001 0.00000 -0.00002 -0.00002 2.15193 A17 1.97211 0.00003 0.00000 0.00026 0.00026 1.97237 A18 2.15428 -0.00004 0.00000 -0.00024 -0.00024 2.15404 A19 2.15544 0.00002 0.00000 0.00017 0.00017 2.15562 A20 1.97346 0.00002 0.00000 0.00007 0.00007 1.97353 A21 2.08735 0.00001 0.00000 0.00002 0.00002 2.08736 A22 1.62819 0.00033 0.00000 0.00256 0.00256 1.63075 A23 2.04665 -0.00011 0.00000 -0.00115 -0.00114 2.04550 A24 1.67291 -0.00021 0.00000 0.00030 0.00030 1.67321 A25 2.11008 0.00009 0.00000 0.00118 0.00118 2.11126 A26 1.67148 -0.00009 0.00000 -0.00303 -0.00303 1.66845 A27 2.08812 -0.00010 0.00000 -0.00008 -0.00008 2.08803 A28 2.10161 0.00004 0.00000 0.00041 0.00041 2.10202 A29 2.02857 0.00006 0.00000 0.00046 0.00046 2.02903 D1 0.01076 -0.00004 0.00000 0.00006 0.00006 0.01082 D2 2.99019 0.00000 0.00000 0.00165 0.00165 2.99184 D3 -3.00291 -0.00008 0.00000 -0.00008 -0.00008 -3.00299 D4 -0.02348 -0.00005 0.00000 0.00151 0.00151 -0.02197 D5 -0.49076 -0.00001 0.00000 -0.00091 -0.00091 -0.49168 D6 3.04417 -0.00001 0.00000 -0.00332 -0.00332 3.04085 D7 2.78021 -0.00006 0.00000 -0.00106 -0.00106 2.77915 D8 0.03196 -0.00006 0.00000 -0.00347 -0.00347 0.02850 D9 -0.00026 -0.00003 0.00000 0.00571 0.00571 0.00545 D10 -3.12676 -0.00004 0.00000 0.00667 0.00666 -3.12010 D11 3.13168 -0.00005 0.00000 0.00375 0.00375 3.13543 D12 0.00517 -0.00006 0.00000 0.00471 0.00471 0.00988 D13 0.00714 -0.00001 0.00000 -0.00090 -0.00090 0.00625 D14 -3.13200 -0.00002 0.00000 -0.00118 -0.00118 -3.13318 D15 -3.12429 0.00001 0.00000 0.00117 0.00117 -3.12312 D16 0.01975 0.00000 0.00000 0.00089 0.00089 0.02064 D17 -0.50399 -0.00004 0.00000 -0.00467 -0.00467 -0.50867 D18 1.21743 -0.00009 0.00000 -0.00283 -0.00283 1.21460 D19 2.93159 -0.00003 0.00000 -0.00506 -0.00506 2.92653 D20 2.62831 -0.00006 0.00000 -0.00656 -0.00656 2.62174 D21 -1.93345 -0.00011 0.00000 -0.00472 -0.00472 -1.93817 D22 -0.21929 -0.00005 0.00000 -0.00695 -0.00695 -0.22624 D23 0.52865 0.00005 0.00000 0.00124 0.00124 0.52989 D24 -1.16699 -0.00021 0.00000 -0.00191 -0.00191 -1.16891 D25 -2.91783 0.00001 0.00000 0.00123 0.00123 -2.91660 D26 -2.77596 0.00009 0.00000 0.00275 0.00275 -2.77321 D27 1.81159 -0.00017 0.00000 -0.00041 -0.00041 1.81118 D28 0.06075 0.00005 0.00000 0.00274 0.00274 0.06349 D29 1.84300 -0.00004 0.00000 0.00470 0.00470 1.84771 D30 -0.97744 -0.00011 0.00000 -0.00090 -0.00090 -0.97834 D31 1.12063 -0.00008 0.00000 -0.00045 -0.00045 1.12018 D32 -3.03412 -0.00004 0.00000 0.00025 0.00025 -3.03387 D33 0.00701 -0.00001 0.00000 0.00040 0.00040 0.00741 D34 3.13851 -0.00001 0.00000 0.00026 0.00026 3.13877 D35 3.13262 0.00000 0.00000 -0.00062 -0.00062 3.13200 D36 -0.01906 -0.00001 0.00000 -0.00076 -0.00076 -0.01982 D37 0.48042 0.00001 0.00000 -0.00259 -0.00259 0.47783 D38 -3.03854 0.00001 0.00000 -0.00029 -0.00029 -3.03883 D39 -2.64642 0.00001 0.00000 -0.00164 -0.00164 -2.64807 D40 0.11780 0.00000 0.00000 0.00066 0.00066 0.11846 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.021608 0.001800 NO RMS Displacement 0.005047 0.001200 NO Predicted change in Energy=-5.243157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027017 -1.385036 1.461987 2 6 0 1.412540 0.313013 -0.386513 3 6 0 0.850023 -1.956446 0.469902 4 1 0 -0.410185 -2.025545 2.228552 5 1 0 1.039473 -3.024170 0.461643 6 16 0 -1.564708 -0.265951 -0.598025 7 8 0 -0.507478 -0.957023 -1.353295 8 8 0 -2.137613 1.028746 -0.770613 9 6 0 0.549335 0.904726 0.669736 10 6 0 0.572129 2.205085 0.998132 11 1 0 1.211927 2.932142 0.521076 12 1 0 -0.057114 2.634358 1.763799 13 6 0 2.299631 1.009760 -1.109850 14 1 0 2.469782 2.070309 -0.983080 15 1 0 2.916924 0.570928 -1.880653 16 6 0 1.243960 -1.150196 -0.595504 17 1 0 1.699308 -1.582433 -1.488671 18 6 0 -0.340238 -0.050587 1.365996 19 1 0 -1.050532 0.379121 2.073048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.867054 0.000000 3 C 1.409993 2.490044 0.000000 4 H 1.090421 3.953448 2.164659 0.000000 5 H 2.170833 3.463429 1.084433 2.494139 0.000000 6 S 2.833652 3.040386 3.135150 3.524007 3.938582 7 O 2.897359 2.496824 2.483084 3.739095 3.155972 8 O 3.936555 3.641894 4.401843 4.616025 5.295135 9 C 2.478606 1.486913 2.883860 3.455007 3.964816 10 C 3.660775 2.490676 4.204115 4.514100 5.277437 11 H 4.574643 2.779172 4.902233 5.488660 5.959105 12 H 4.031588 3.488892 4.855157 4.696313 5.909066 13 C 4.184993 1.340001 3.659966 5.263184 4.508900 14 H 4.887215 2.135823 4.577066 5.948514 5.485137 15 H 4.832246 2.135918 4.023034 5.890407 4.683578 16 C 2.401951 1.487642 1.392952 3.387879 2.161285 17 H 3.397338 2.211267 2.167297 4.296982 2.513506 18 C 1.387388 2.505140 2.419091 2.156236 3.400537 19 H 2.155633 3.481456 3.411313 2.493319 4.306638 6 7 8 9 10 6 S 0.000000 7 O 1.471648 0.000000 8 O 1.426270 2.634414 0.000000 9 C 2.728897 2.945440 3.051176 0.000000 10 C 3.635905 4.085790 3.443099 1.341379 0.000000 11 H 4.380627 4.647067 4.063348 2.138117 1.079600 12 H 4.032722 4.776727 3.650988 2.134569 1.080032 13 C 4.101527 3.436185 4.450234 2.498299 2.976013 14 H 4.677979 4.262145 4.728434 2.788997 2.746717 15 H 4.736088 3.786723 5.195203 3.495910 4.056592 16 C 2.944573 1.918098 4.026597 2.511183 3.774777 17 H 3.630451 2.297688 4.696363 3.488139 4.669048 18 C 2.324454 2.871261 2.993428 1.479439 2.460852 19 H 2.795554 3.717527 3.112903 2.192058 2.668823 11 12 13 14 15 11 H 0.000000 12 H 1.800973 0.000000 13 C 2.745647 4.056036 0.000000 14 H 2.141831 3.774745 1.081567 0.000000 15 H 3.775003 5.136602 1.080630 1.803807 0.000000 16 C 4.232406 4.645639 2.458537 3.467638 2.722625 17 H 4.965683 5.607576 2.687630 3.767197 2.504636 18 C 3.466956 2.728981 3.771347 4.232325 4.640702 19 H 3.747700 2.483669 4.663919 4.959097 5.604395 16 17 18 19 16 C 0.000000 17 H 1.091750 0.000000 18 C 2.750692 3.828240 0.000000 19 H 3.837274 4.908681 1.090453 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 -0.220089 -1.282963 1.585166 2 6 0 1.419249 -0.004987 -0.389510 3 6 0 0.391826 -2.056643 0.577664 4 1 0 -0.751714 -1.783253 2.395168 5 1 0 0.326890 -3.138882 0.600841 6 16 0 -1.617983 0.124572 -0.438277 7 8 0 -0.793523 -0.814190 -1.215926 8 8 0 -1.882468 1.512588 -0.632457 9 6 0 0.776535 0.799494 0.683169 10 6 0 1.119208 2.066312 0.960735 11 1 0 1.883535 2.610686 0.426883 12 1 0 0.649980 2.650633 1.738465 13 6 0 2.403173 0.445647 -1.179716 14 1 0 2.822100 1.439698 -1.101294 15 1 0 2.858293 -0.145295 -1.961647 16 6 0 0.903656 -1.392833 -0.534856 17 1 0 1.196365 -1.942565 -1.431535 18 6 0 -0.271445 0.097466 1.456238 19 1 0 -0.822480 0.699693 2.179267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949996 1.1021399 0.9370648 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 349.5692091622 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002148 0.000171 -0.000640 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953613650125E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 0.000041689 0.000022907 -0.000001817 2 6 0.000096000 0.000001384 0.000021767 3 6 0.000046406 0.000137447 0.000035052 4 1 -0.000004904 0.000002706 -0.000004125 5 1 0.000013320 0.000010395 -0.000015587 6 16 -0.000117556 -0.000114500 -0.000116185 7 8 -0.000033848 0.000039799 0.000068985 8 8 0.000045333 0.000034887 -0.000005157 9 6 0.000003064 0.000009990 0.000051708 10 6 0.000006379 -0.000008238 -0.000008206 11 1 0.000002951 -0.000001850 -0.000000524 12 1 -0.000002101 0.000000807 0.000001976 13 6 0.000021555 0.000009855 0.000012064 14 1 -0.000001899 -0.000002083 0.000001633 15 1 -0.000000718 -0.000001180 0.000001479 16 6 -0.000144063 -0.000062849 -0.000080342 17 1 0.000019106 -0.000014849 0.000027444 18 6 -0.000006530 -0.000070256 -0.000014642 19 1 0.000015816 0.000005627 0.000024478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144063 RMS 0.000047443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373727 RMS 0.000058153 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04919 -0.00077 0.01080 0.01140 0.01693 Eigenvalues --- 0.01786 0.01859 0.01972 0.02196 0.02280 Eigenvalues --- 0.02746 0.02908 0.04221 0.04429 0.04729 Eigenvalues --- 0.05769 0.06938 0.08387 0.08546 0.08628 Eigenvalues --- 0.09682 0.10300 0.10563 0.10785 0.10870 Eigenvalues --- 0.11003 0.14265 0.15097 0.15350 0.16524 Eigenvalues --- 0.18252 0.25194 0.26143 0.26564 0.26846 Eigenvalues --- 0.26891 0.27309 0.27927 0.28042 0.28090 Eigenvalues --- 0.36236 0.37821 0.40404 0.41106 0.47888 Eigenvalues --- 0.51490 0.62134 0.66394 0.75372 0.76369 Eigenvalues --- 0.94052 Eigenvectors required to have negative eigenvalues: R11 D5 D37 R9 D7 1 -0.76681 -0.19053 0.18356 0.17498 -0.17192 D26 D23 D17 D29 R1 1 0.15881 0.15134 -0.14373 -0.13890 -0.13622 RFO step: Lambda0=2.620724009D-08 Lambda=-7.67900597D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14646464 RMS(Int)= 0.01184752 Iteration 2 RMS(Cart)= 0.02194830 RMS(Int)= 0.00118947 Iteration 3 RMS(Cart)= 0.00025653 RMS(Int)= 0.00118080 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00118080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66450 -0.00004 0.00000 -0.00163 -0.00046 2.66404 R2 2.06060 0.00000 0.00000 0.00040 0.00040 2.06100 R3 2.62178 -0.00006 0.00000 -0.00557 -0.00459 2.61720 R4 2.80986 0.00003 0.00000 0.00179 0.00060 2.81046 R5 2.53223 0.00001 0.00000 -0.00091 -0.00091 2.53132 R6 2.81124 0.00003 0.00000 0.00140 0.00059 2.81183 R7 2.04928 -0.00001 0.00000 0.00069 0.00069 2.04997 R8 2.63230 -0.00008 0.00000 -0.00167 -0.00153 2.63077 R9 2.78101 -0.00005 0.00000 -0.00068 -0.00068 2.78034 R10 2.69526 0.00001 0.00000 0.00200 0.00200 2.69726 R11 3.62468 0.00011 0.00000 -0.00596 -0.00596 3.61872 R12 2.53484 -0.00001 0.00000 0.00116 0.00116 2.53600 R13 2.79574 0.00000 0.00000 -0.00282 -0.00297 2.79276 R14 2.04015 0.00000 0.00000 0.00025 0.00025 2.04039 R15 2.04096 0.00000 0.00000 0.00075 0.00075 2.04171 R16 2.04387 0.00000 0.00000 -0.00074 -0.00074 2.04313 R17 2.04209 0.00000 0.00000 -0.00046 -0.00046 2.04164 R18 2.06311 -0.00001 0.00000 -0.00257 -0.00257 2.06054 R19 2.06066 0.00001 0.00000 -0.00009 -0.00009 2.06057 A1 2.08360 0.00000 0.00000 -0.00100 -0.00059 2.08301 A2 2.08935 0.00000 0.00000 0.00106 0.00031 2.08966 A3 2.10306 0.00000 0.00000 0.00075 0.00112 2.10418 A4 2.16622 -0.00001 0.00000 0.00132 0.00335 2.16957 A5 2.01022 0.00000 0.00000 -0.00085 -0.00715 2.00307 A6 2.10668 0.00001 0.00000 -0.00118 0.00093 2.10761 A7 2.10173 -0.00001 0.00000 0.00048 0.00134 2.10307 A8 2.05858 0.00007 0.00000 0.00504 0.00347 2.06205 A9 2.11140 -0.00006 0.00000 -0.00555 -0.00480 2.10660 A10 2.28199 -0.00010 0.00000 -0.02743 -0.02743 2.25456 A11 2.09499 0.00037 0.00000 0.03456 0.03456 2.12955 A12 2.15295 -0.00002 0.00000 -0.00560 -0.00313 2.14982 A13 2.01133 0.00001 0.00000 0.00280 -0.00215 2.00918 A14 2.11879 0.00001 0.00000 0.00289 0.00535 2.12415 A15 2.15885 0.00000 0.00000 -0.00036 -0.00037 2.15848 A16 2.15193 0.00000 0.00000 -0.00006 -0.00006 2.15186 A17 1.97237 0.00000 0.00000 0.00037 0.00037 1.97273 A18 2.15404 0.00000 0.00000 0.00048 0.00048 2.15451 A19 2.15562 0.00000 0.00000 -0.00030 -0.00030 2.15531 A20 1.97353 0.00000 0.00000 -0.00018 -0.00018 1.97336 A21 2.08736 -0.00008 0.00000 -0.03737 -0.04012 2.04724 A22 1.63075 0.00014 0.00000 0.03019 0.03078 1.66153 A23 2.04550 0.00003 0.00000 0.01806 0.01931 2.06481 A24 1.67321 0.00005 0.00000 0.03005 0.03067 1.70388 A25 2.11126 0.00002 0.00000 0.01134 0.01255 2.12381 A26 1.66845 -0.00009 0.00000 -0.03382 -0.03420 1.63425 A27 2.08803 -0.00004 0.00000 0.01035 0.00758 2.09561 A28 2.10202 0.00001 0.00000 0.00245 0.00325 2.10527 A29 2.02903 0.00001 0.00000 0.00134 0.00242 2.03144 D1 0.01082 -0.00002 0.00000 0.02147 0.02148 0.03230 D2 2.99184 -0.00002 0.00000 0.02078 0.02105 3.01289 D3 -3.00299 -0.00004 0.00000 0.01419 0.01366 -2.98933 D4 -0.02197 -0.00003 0.00000 0.01351 0.01324 -0.00874 D5 -0.49168 -0.00002 0.00000 0.02346 0.02421 -0.46746 D6 3.04085 0.00002 0.00000 -0.01815 -0.01745 3.02340 D7 2.77915 -0.00003 0.00000 0.01624 0.01643 2.79558 D8 0.02850 0.00001 0.00000 -0.02537 -0.02524 0.00326 D9 0.00545 0.00002 0.00000 0.28312 0.28340 0.28885 D10 -3.12010 0.00004 0.00000 0.27719 0.27743 -2.84267 D11 3.13543 0.00001 0.00000 0.21293 0.21311 -2.93465 D12 0.00988 0.00002 0.00000 0.20699 0.20713 0.21701 D13 0.00625 -0.00001 0.00000 -0.02103 -0.02125 -0.01501 D14 -3.13318 -0.00001 0.00000 -0.02152 -0.02175 3.12826 D15 -3.12312 0.00001 0.00000 0.05286 0.05308 -3.07004 D16 0.02064 0.00001 0.00000 0.05236 0.05259 0.07323 D17 -0.50867 -0.00004 0.00000 -0.17287 -0.17194 -0.68060 D18 1.21460 0.00008 0.00000 -0.12593 -0.12622 1.08838 D19 2.92653 0.00005 0.00000 -0.14588 -0.14573 2.78080 D20 2.62174 -0.00006 0.00000 -0.24044 -0.23948 2.38226 D21 -1.93817 0.00006 0.00000 -0.19350 -0.19376 -2.13194 D22 -0.22624 0.00003 0.00000 -0.21346 -0.21328 -0.43952 D23 0.52989 0.00006 0.00000 0.05803 0.05683 0.58671 D24 -1.16891 -0.00011 0.00000 0.01191 0.01200 -1.15691 D25 -2.91660 -0.00003 0.00000 0.03072 0.03041 -2.88619 D26 -2.77321 0.00007 0.00000 0.05793 0.05699 -2.71622 D27 1.81118 -0.00010 0.00000 0.01181 0.01216 1.82334 D28 0.06349 -0.00002 0.00000 0.03062 0.03058 0.09406 D29 1.84771 -0.00008 0.00000 0.05560 0.05560 1.90331 D30 -0.97834 0.00002 0.00000 -0.06068 -0.06000 -1.03834 D31 1.12018 -0.00003 0.00000 -0.09002 -0.09070 1.02947 D32 -3.03387 -0.00002 0.00000 -0.07920 -0.07919 -3.11305 D33 0.00741 0.00001 0.00000 0.00407 0.00407 0.01147 D34 3.13877 0.00001 0.00000 -0.00237 -0.00238 3.13639 D35 3.13200 -0.00001 0.00000 0.01035 0.01035 -3.14083 D36 -0.01982 -0.00001 0.00000 0.00391 0.00391 -0.01591 D37 0.47783 0.00001 0.00000 -0.14075 -0.14044 0.33739 D38 -3.03883 -0.00002 0.00000 -0.10069 -0.10036 -3.13919 D39 -2.64807 0.00003 0.00000 -0.14647 -0.14623 -2.79430 D40 0.11846 -0.00001 0.00000 -0.10641 -0.10615 0.01231 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.478643 0.001800 NO RMS Displacement 0.161730 0.001200 NO Predicted change in Energy=-2.538731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106190 -1.388478 1.458070 2 6 0 1.429769 0.309152 -0.393263 3 6 0 0.852433 -1.946733 0.400306 4 1 0 -0.261129 -2.037519 2.253874 5 1 0 1.035476 -3.015200 0.359622 6 16 0 -1.659677 -0.260750 -0.508214 7 8 0 -0.603410 -0.862659 -1.336889 8 8 0 -2.270597 1.024416 -0.619524 9 6 0 0.530964 0.910154 0.627917 10 6 0 0.451900 2.231227 0.850321 11 1 0 1.023290 2.965732 0.302749 12 1 0 -0.203743 2.670188 1.588407 13 6 0 2.459766 0.948796 -0.962712 14 1 0 2.723069 1.972991 -0.737680 15 1 0 3.111893 0.495223 -1.694997 16 6 0 1.175166 -1.128752 -0.678957 17 1 0 1.536739 -1.540488 -1.621659 18 6 0 -0.272840 -0.057508 1.403557 19 1 0 -0.941080 0.361010 2.156737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839233 0.000000 3 C 1.409749 2.460099 0.000000 4 H 1.090633 3.920885 2.164250 0.000000 5 H 2.171724 3.431271 1.084796 2.495043 0.000000 6 S 2.873383 3.143673 3.158899 3.569590 3.950187 7 O 2.931180 2.529307 2.512477 3.793551 3.193357 8 O 3.973358 3.775647 4.429571 4.655086 5.311058 9 C 2.480584 1.487233 2.883913 3.458312 3.966726 10 C 3.686616 2.489397 4.221172 4.549787 5.301542 11 H 4.597280 2.776161 4.916403 5.521697 5.981215 12 H 4.072568 3.488533 4.882935 4.754855 5.947202 13 C 4.106380 1.339519 3.581261 5.164085 4.414798 14 H 4.792583 2.135324 4.489825 5.825721 5.379043 15 H 4.745989 2.135105 3.931743 5.778031 4.566841 16 C 2.403550 1.487956 1.392142 3.389735 2.157973 17 H 3.399163 2.222964 2.172936 4.301061 2.520221 18 C 1.384961 2.502374 2.417007 2.154906 3.398446 19 H 2.155369 3.482256 3.409899 2.494937 4.305251 6 7 8 9 10 6 S 0.000000 7 O 1.471290 0.000000 8 O 1.427328 2.618239 0.000000 9 C 2.731431 2.879259 3.068862 0.000000 10 C 3.537559 3.933154 3.320968 1.341994 0.000000 11 H 4.273892 4.471146 3.933064 2.138579 1.079730 12 H 3.886638 4.604139 3.443169 2.135428 1.080429 13 C 4.317334 3.578327 4.743399 2.500374 2.993867 14 H 4.924502 4.411965 5.084335 2.792813 2.783278 15 H 4.974718 3.971846 5.514335 3.497040 4.070370 16 C 2.969666 1.914945 4.063613 2.506004 3.761817 17 H 3.618641 2.262916 4.698810 3.475316 4.638253 18 C 2.370546 2.875341 3.042113 1.477866 2.463661 19 H 2.829298 3.717096 3.148865 2.192204 2.672981 11 12 13 14 15 11 H 0.000000 12 H 1.801630 0.000000 13 C 2.780806 4.070095 0.000000 14 H 2.226494 3.803024 1.081177 0.000000 15 H 3.802192 5.148267 1.080389 1.803175 0.000000 16 C 4.213266 4.634034 2.459049 3.467025 2.724067 17 H 4.926763 5.573472 2.735457 3.812261 2.574996 18 C 3.468675 2.734825 3.752200 4.205150 4.622008 19 H 3.752411 2.489772 4.652118 4.939850 5.592893 16 17 18 19 16 C 0.000000 17 H 1.090389 0.000000 18 C 2.753389 3.824361 0.000000 19 H 3.839147 4.902199 1.090404 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 0.034565 -1.304734 1.573842 2 6 0 1.457859 0.190159 -0.375715 3 6 0 0.709692 -1.970952 0.530889 4 1 0 -0.369603 -1.884073 2.404803 5 1 0 0.801642 -3.051828 0.536709 6 16 0 -1.670188 -0.120645 -0.413135 7 8 0 -0.685192 -0.846318 -1.230373 8 8 0 -2.173346 1.205365 -0.573738 9 6 0 0.633579 0.910209 0.631237 10 6 0 0.670097 2.241857 0.793501 11 1 0 1.289793 2.900094 0.203147 12 1 0 0.068725 2.767350 1.521192 13 6 0 2.526053 0.714157 -0.991100 14 1 0 2.878825 1.721417 -0.818114 15 1 0 3.122815 0.174675 -1.712261 16 6 0 1.077835 -1.232359 -0.590276 17 1 0 1.384352 -1.715007 -1.518740 18 6 0 -0.232570 0.049774 1.464018 19 1 0 -0.847899 0.556661 2.207938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3483347 1.0720787 0.9000500 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 348.9573244109 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997145 0.001609 0.002790 -0.075446 Ang= 8.66 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) = 0.104917950286E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 -0.001076202 0.001979695 0.001633109 2 6 0.000703334 0.000893645 -0.000140294 3 6 -0.000200143 -0.003185695 -0.003627580 4 1 -0.000327958 -0.000040959 -0.000277078 5 1 -0.000673484 -0.000084067 0.000178228 6 16 0.004088179 0.002296809 -0.001053770 7 8 -0.002478875 -0.002112868 0.000308674 8 8 -0.000298818 -0.001436671 0.001176962 9 6 -0.000079191 0.000957374 0.000289818 10 6 0.000279937 -0.000526038 -0.000067831 11 1 -0.000111594 -0.000121459 -0.000044130 12 1 0.000190005 -0.000050625 -0.000006842 13 6 -0.001502974 0.000176024 -0.000807061 14 1 -0.000119490 -0.000035853 0.000023505 15 1 -0.000053162 0.000020161 -0.000034961 16 6 0.001514641 0.000788388 0.002376675 17 1 0.000956836 0.000442351 0.000155038 18 6 -0.001252435 0.000165377 0.000035454 19 1 0.000441396 -0.000125589 -0.000117917 ------------------------------------------------------------------- Cartesian Forces: Max 0.004088179 RMS 0.001230769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008453102 RMS 0.001283881 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06547 0.00248 0.00878 0.01135 0.01688 Eigenvalues --- 0.01802 0.01845 0.01949 0.02175 0.02270 Eigenvalues --- 0.02849 0.02919 0.04227 0.04428 0.04729 Eigenvalues --- 0.05529 0.06951 0.08331 0.08547 0.08612 Eigenvalues --- 0.09742 0.10296 0.10580 0.10792 0.10871 Eigenvalues --- 0.11028 0.14159 0.15024 0.15315 0.16311 Eigenvalues --- 0.18189 0.25176 0.26121 0.26543 0.26846 Eigenvalues --- 0.26890 0.27274 0.27925 0.28040 0.28092 Eigenvalues --- 0.36086 0.37797 0.40230 0.40872 0.47828 Eigenvalues --- 0.51434 0.62051 0.66334 0.75352 0.76349 Eigenvalues --- 0.94133 Eigenvectors required to have negative eigenvalues: R11 D5 R9 D37 D7 1 0.76185 0.19391 -0.19339 -0.18115 0.17427 D26 D23 R1 D17 R8 1 -0.15539 -0.15286 0.14873 0.14605 -0.13425 RFO step: Lambda0=4.490154555D-06 Lambda=-1.47455585D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09943992 RMS(Int)= 0.00224713 Iteration 2 RMS(Cart)= 0.00399359 RMS(Int)= 0.00047402 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00047401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66404 0.00290 0.00000 0.00050 0.00097 2.66501 R2 2.06100 -0.00007 0.00000 -0.00035 -0.00035 2.06065 R3 2.61720 0.00011 0.00000 0.00358 0.00403 2.62122 R4 2.81046 0.00015 0.00000 0.00036 -0.00012 2.81034 R5 2.53132 -0.00086 0.00000 0.00004 0.00004 2.53137 R6 2.81183 0.00072 0.00000 0.00058 0.00022 2.81205 R7 2.04997 -0.00004 0.00000 -0.00110 -0.00110 2.04886 R8 2.63077 -0.00006 0.00000 0.00176 0.00177 2.63254 R9 2.78034 -0.00230 0.00000 -0.00055 -0.00055 2.77978 R10 2.69726 -0.00126 0.00000 -0.00295 -0.00295 2.69431 R11 3.61872 -0.00154 0.00000 -0.00162 -0.00162 3.61710 R12 2.53600 -0.00073 0.00000 -0.00111 -0.00111 2.53489 R13 2.79276 0.00020 0.00000 0.00254 0.00251 2.79527 R14 2.04039 -0.00012 0.00000 -0.00022 -0.00022 2.04018 R15 2.04171 -0.00014 0.00000 -0.00055 -0.00055 2.04117 R16 2.04313 -0.00006 0.00000 0.00053 0.00053 2.04366 R17 2.04164 -0.00002 0.00000 0.00033 0.00033 2.04197 R18 2.06054 0.00002 0.00000 0.00212 0.00212 2.06265 R19 2.06057 -0.00040 0.00000 -0.00011 -0.00011 2.06046 A1 2.08301 -0.00022 0.00000 -0.00044 -0.00031 2.08270 A2 2.08966 0.00053 0.00000 0.00140 0.00114 2.09080 A3 2.10418 -0.00032 0.00000 -0.00178 -0.00165 2.10253 A4 2.16957 -0.00017 0.00000 -0.00314 -0.00232 2.16725 A5 2.00307 0.00001 0.00000 0.00778 0.00526 2.00833 A6 2.10761 0.00019 0.00000 -0.00146 -0.00062 2.10699 A7 2.10307 0.00031 0.00000 -0.00073 -0.00036 2.10271 A8 2.06205 -0.00155 0.00000 -0.00422 -0.00491 2.05714 A9 2.10660 0.00123 0.00000 0.00507 0.00540 2.11200 A10 2.25456 0.00377 0.00000 0.03140 0.03140 2.28596 A11 2.12955 -0.00845 0.00000 -0.02912 -0.02912 2.10042 A12 2.14982 -0.00042 0.00000 0.00001 0.00097 2.15079 A13 2.00918 0.00012 0.00000 0.00388 0.00197 2.01115 A14 2.12415 0.00031 0.00000 -0.00391 -0.00296 2.12119 A15 2.15848 -0.00010 0.00000 0.00010 0.00009 2.15858 A16 2.15186 0.00007 0.00000 0.00022 0.00022 2.15209 A17 1.97273 0.00003 0.00000 -0.00027 -0.00027 1.97246 A18 2.15451 -0.00014 0.00000 -0.00069 -0.00069 2.15382 A19 2.15531 0.00006 0.00000 0.00048 0.00048 2.15579 A20 1.97336 0.00008 0.00000 0.00022 0.00022 1.97357 A21 2.04724 0.00163 0.00000 0.03146 0.03032 2.07756 A22 1.66153 -0.00057 0.00000 -0.01492 -0.01452 1.64701 A23 2.06481 -0.00097 0.00000 -0.01651 -0.01602 2.04879 A24 1.70388 -0.00260 0.00000 -0.02651 -0.02625 1.67763 A25 2.12381 -0.00021 0.00000 -0.00918 -0.00865 2.11516 A26 1.63425 0.00177 0.00000 0.02257 0.02238 1.65663 A27 2.09561 0.00035 0.00000 -0.00172 -0.00280 2.09281 A28 2.10527 -0.00015 0.00000 -0.00400 -0.00373 2.10154 A29 2.03144 -0.00007 0.00000 -0.00300 -0.00263 2.02882 D1 0.03230 0.00010 0.00000 -0.01189 -0.01187 0.02042 D2 3.01289 0.00017 0.00000 -0.01058 -0.01051 3.00238 D3 -2.98933 0.00025 0.00000 -0.00406 -0.00424 -2.99357 D4 -0.00874 0.00032 0.00000 -0.00275 -0.00287 -0.01161 D5 -0.46746 0.00055 0.00000 -0.01622 -0.01597 -0.48343 D6 3.02340 0.00015 0.00000 0.01332 0.01357 3.03697 D7 2.79558 0.00070 0.00000 -0.00839 -0.00834 2.78723 D8 0.00326 0.00030 0.00000 0.02115 0.02120 0.02445 D9 0.28885 -0.00109 0.00000 -0.17462 -0.17447 0.11438 D10 -2.84267 -0.00154 0.00000 -0.17330 -0.17310 -3.01577 D11 -2.93465 -0.00068 0.00000 -0.13027 -0.13009 -3.06473 D12 0.21701 -0.00112 0.00000 -0.12895 -0.12871 0.08830 D13 -0.01501 0.00018 0.00000 0.01443 0.01431 -0.00070 D14 3.12826 0.00027 0.00000 0.01512 0.01500 -3.13993 D15 -3.07004 -0.00025 0.00000 -0.03284 -0.03272 -3.10275 D16 0.07323 -0.00016 0.00000 -0.03215 -0.03203 0.04120 D17 -0.68060 0.00124 0.00000 0.10902 0.10939 -0.57121 D18 1.08838 -0.00172 0.00000 0.07679 0.07666 1.16504 D19 2.78080 -0.00016 0.00000 0.09181 0.09186 2.87266 D20 2.38226 0.00162 0.00000 0.15154 0.15201 2.53427 D21 -2.13194 -0.00134 0.00000 0.11931 0.11928 -2.01266 D22 -0.43952 0.00022 0.00000 0.13433 0.13448 -0.30504 D23 0.58671 -0.00123 0.00000 -0.04062 -0.04112 0.54560 D24 -1.15691 0.00049 0.00000 -0.01611 -0.01595 -1.17286 D25 -2.88619 0.00009 0.00000 -0.02386 -0.02394 -2.91013 D26 -2.71622 -0.00124 0.00000 -0.03988 -0.04030 -2.75652 D27 1.82334 0.00047 0.00000 -0.01536 -0.01513 1.80821 D28 0.09406 0.00008 0.00000 -0.02311 -0.02313 0.07093 D29 1.90331 0.00009 0.00000 -0.03368 -0.03368 1.86963 D30 -1.03834 -0.00028 0.00000 0.04390 0.04420 -0.99414 D31 1.02947 0.00081 0.00000 0.06845 0.06818 1.09765 D32 -3.11305 0.00053 0.00000 0.05930 0.05927 -3.05379 D33 0.01147 -0.00015 0.00000 -0.00145 -0.00142 0.01005 D34 3.13639 -0.00012 0.00000 0.00262 0.00265 3.13904 D35 -3.14083 0.00032 0.00000 -0.00282 -0.00285 3.13950 D36 -0.01591 0.00035 0.00000 0.00126 0.00122 -0.01469 D37 0.33739 -0.00013 0.00000 0.08501 0.08511 0.42250 D38 -3.13919 0.00023 0.00000 0.05647 0.05655 -3.08264 D39 -2.79430 -0.00056 0.00000 0.08629 0.08644 -2.70786 D40 0.01231 -0.00020 0.00000 0.05775 0.05788 0.07018 Item Value Threshold Converged? Maximum Force 0.008453 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.289743 0.001800 NO RMS Displacement 0.099404 0.001200 NO Predicted change in Energy=-8.980967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053158 -1.387688 1.458570 2 6 0 1.420464 0.312277 -0.388633 3 6 0 0.846165 -1.956980 0.440787 4 1 0 -0.361377 -2.030861 2.235468 5 1 0 1.027563 -3.025666 0.417948 6 16 0 -1.591533 -0.265876 -0.558151 7 8 0 -0.541961 -0.930432 -1.345930 8 8 0 -2.190800 1.020479 -0.695930 9 6 0 0.542405 0.908058 0.653352 10 6 0 0.525521 2.218592 0.938985 11 1 0 1.138234 2.949509 0.433107 12 1 0 -0.113343 2.652899 1.693922 13 6 0 2.364654 0.990154 -1.054485 14 1 0 2.571667 2.038948 -0.891005 15 1 0 2.996011 0.546719 -1.811036 16 6 0 1.218960 -1.142800 -0.626359 17 1 0 1.642603 -1.565835 -1.539025 18 6 0 -0.316332 -0.053073 1.379168 19 1 0 -1.007879 0.372374 2.106914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858595 0.000000 3 C 1.410261 2.483402 0.000000 4 H 1.090451 3.943496 2.164370 0.000000 5 H 2.171481 3.456415 1.084212 2.494428 0.000000 6 S 2.833837 3.071664 3.130508 3.526013 3.927961 7 O 2.903182 2.512340 2.484563 3.750996 3.156687 8 O 3.934016 3.692859 4.402334 4.609833 5.288655 9 C 2.481570 1.487170 2.888927 3.457913 3.970514 10 C 3.674010 2.489484 4.217394 4.530487 5.293937 11 H 4.586964 2.776671 4.915180 5.504673 5.976219 12 H 4.050859 3.488281 4.872575 4.721484 5.930925 13 C 4.160840 1.339541 3.636928 5.232741 4.481370 14 H 4.858521 2.135191 4.551755 5.911086 5.454166 15 H 4.805480 2.135543 3.995129 5.855782 4.648128 16 C 2.401248 1.488075 1.393078 3.387650 2.161572 17 H 3.397594 2.213606 2.169554 4.298719 2.517762 18 C 1.387092 2.505007 2.420087 2.155673 3.400927 19 H 2.154986 3.482559 3.411649 2.491994 4.306078 6 7 8 9 10 6 S 0.000000 7 O 1.470997 0.000000 8 O 1.425768 2.635759 0.000000 9 C 2.720211 2.924555 3.050182 0.000000 10 C 3.591088 4.034440 3.389221 1.341406 0.000000 11 H 4.332773 4.587153 4.009782 2.137999 1.079615 12 H 3.971918 4.718546 3.562586 2.134774 1.080138 13 C 4.180356 3.495998 4.569644 2.498808 2.977481 14 H 4.770245 4.326529 4.874057 2.789598 2.750973 15 H 4.824479 3.862065 5.326436 3.496278 4.057228 16 C 2.944914 1.914085 4.038697 2.510259 3.772282 17 H 3.621000 2.283273 4.700511 3.483834 4.659430 18 C 2.329084 2.871729 2.995360 1.479193 2.462303 19 H 2.801891 3.719747 3.110511 2.191616 2.669062 11 12 13 14 15 11 H 0.000000 12 H 1.801131 0.000000 13 C 2.748838 4.056961 0.000000 14 H 2.153399 3.777309 1.081457 0.000000 15 H 3.776363 5.137004 1.080563 1.803683 0.000000 16 C 4.227999 4.643927 2.458739 3.467474 2.723205 17 H 4.952981 5.597589 2.699854 3.778564 2.523606 18 C 3.467894 2.731769 3.768113 4.227384 4.637755 19 H 3.748206 2.484261 4.663698 4.957634 5.604629 16 17 18 19 16 C 0.000000 17 H 1.091509 0.000000 18 C 2.750775 3.826451 0.000000 19 H 3.837361 4.906585 1.090347 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 -0.147273 -1.283042 1.585467 2 6 0 1.441543 0.065809 -0.371017 3 6 0 0.499840 -2.027272 0.577399 4 1 0 -0.644856 -1.808454 2.401210 5 1 0 0.487869 -3.111169 0.600643 6 16 0 -1.629054 0.028648 -0.442939 7 8 0 -0.739286 -0.845388 -1.222815 8 8 0 -1.994503 1.394426 -0.627087 9 6 0 0.716231 0.852298 0.661955 10 6 0 0.941175 2.155603 0.885932 11 1 0 1.657749 2.743270 0.332092 12 1 0 0.413494 2.728518 1.634277 13 6 0 2.469744 0.535353 -1.089837 14 1 0 2.864638 1.536207 -0.980747 15 1 0 2.988371 -0.045260 -1.839190 16 6 0 0.977632 -1.338532 -0.535264 17 1 0 1.290679 -1.868549 -1.436639 18 6 0 -0.276314 0.091570 1.451993 19 1 0 -0.858239 0.664045 2.174829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3149055 1.0953916 0.9234962 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 349.4564615209 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998899 0.002758 0.003279 0.046718 Ang= 5.38 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) = 0.962162039781E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-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 0.000282342 -0.000159455 0.000121002 2 6 -0.000002225 -0.000239678 0.000508170 3 6 -0.000187831 0.000066428 0.000094589 4 1 -0.000060837 -0.000003942 -0.000006319 5 1 -0.000073738 -0.000031839 0.000001724 6 16 -0.000182944 0.000166337 -0.000027470 7 8 0.000287002 -0.000194074 0.000056157 8 8 -0.000045996 0.000126127 -0.000043959 9 6 0.000225195 -0.000176189 0.000088961 10 6 0.000024972 0.000069092 0.000157520 11 1 -0.000006386 0.000023569 0.000001667 12 1 0.000004666 -0.000001855 0.000008217 13 6 -0.000306439 0.000136627 -0.000503601 14 1 0.000004932 0.000015920 -0.000029272 15 1 0.000015284 0.000001246 0.000011560 16 6 -0.000239799 0.000144600 -0.000297558 17 1 0.000381510 -0.000002856 0.000151419 18 6 -0.000116627 0.000028560 -0.000332866 19 1 -0.000003079 0.000031384 0.000040059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508170 RMS 0.000170184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491752 RMS 0.000120040 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 8 9 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06418 0.00252 0.01104 0.01162 0.01686 Eigenvalues --- 0.01755 0.01840 0.01950 0.02173 0.02229 Eigenvalues --- 0.02749 0.02916 0.04140 0.04433 0.04653 Eigenvalues --- 0.05793 0.06998 0.08427 0.08549 0.08634 Eigenvalues --- 0.09757 0.10301 0.10571 0.10789 0.10871 Eigenvalues --- 0.11015 0.14340 0.15122 0.15382 0.16458 Eigenvalues --- 0.18243 0.25326 0.26141 0.26585 0.26846 Eigenvalues --- 0.26891 0.27300 0.27927 0.28042 0.28105 Eigenvalues --- 0.36160 0.37815 0.40300 0.41058 0.47840 Eigenvalues --- 0.51469 0.62147 0.66475 0.75365 0.76357 Eigenvalues --- 0.94365 Eigenvectors required to have negative eigenvalues: R11 D5 R9 D37 D7 1 -0.76536 -0.19754 0.19010 0.18703 -0.17823 D26 D23 D17 R1 R8 1 0.15886 0.15781 -0.15124 -0.14517 0.13628 RFO step: Lambda0=2.905246025D-07 Lambda=-1.57205618D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05298726 RMS(Int)= 0.00060326 Iteration 2 RMS(Cart)= 0.00106220 RMS(Int)= 0.00011187 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00011187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66501 -0.00019 0.00000 -0.00079 -0.00068 2.66433 R2 2.06065 0.00002 0.00000 0.00006 0.00006 2.06072 R3 2.62122 0.00003 0.00000 0.00005 0.00012 2.62134 R4 2.81034 -0.00003 0.00000 -0.00086 -0.00097 2.80937 R5 2.53137 0.00014 0.00000 0.00114 0.00114 2.53251 R6 2.81205 -0.00012 0.00000 -0.00068 -0.00075 2.81130 R7 2.04886 0.00002 0.00000 0.00064 0.00064 2.04950 R8 2.63254 0.00013 0.00000 -0.00057 -0.00054 2.63200 R9 2.77978 0.00026 0.00000 0.00130 0.00130 2.78108 R10 2.69431 0.00014 0.00000 0.00120 0.00120 2.69551 R11 3.61710 -0.00004 0.00000 0.00763 0.00763 3.62473 R12 2.53489 0.00012 0.00000 0.00027 0.00027 2.53516 R13 2.79527 -0.00005 0.00000 0.00009 0.00006 2.79533 R14 2.04018 0.00001 0.00000 -0.00003 -0.00003 2.04015 R15 2.04117 0.00000 0.00000 -0.00016 -0.00016 2.04100 R16 2.04366 0.00001 0.00000 0.00015 0.00015 2.04380 R17 2.04197 0.00000 0.00000 0.00008 0.00008 2.04205 R18 2.06265 0.00002 0.00000 0.00021 0.00021 2.06287 R19 2.06046 0.00004 0.00000 0.00039 0.00039 2.06084 A1 2.08270 0.00007 0.00000 0.00093 0.00099 2.08369 A2 2.09080 -0.00009 0.00000 -0.00127 -0.00137 2.08943 A3 2.10253 0.00002 0.00000 0.00030 0.00035 2.10288 A4 2.16725 0.00009 0.00000 -0.00087 -0.00069 2.16656 A5 2.00833 -0.00001 0.00000 0.00312 0.00251 2.01085 A6 2.10699 -0.00008 0.00000 -0.00146 -0.00129 2.10570 A7 2.10271 -0.00007 0.00000 -0.00155 -0.00148 2.10123 A8 2.05714 0.00007 0.00000 0.00208 0.00195 2.05909 A9 2.11200 0.00000 0.00000 -0.00086 -0.00080 2.11120 A10 2.28596 -0.00009 0.00000 -0.00552 -0.00552 2.28045 A11 2.10042 0.00049 0.00000 -0.00170 -0.00170 2.09873 A12 2.15079 0.00013 0.00000 0.00243 0.00267 2.15346 A13 2.01115 -0.00001 0.00000 0.00050 0.00002 2.01117 A14 2.12119 -0.00013 0.00000 -0.00294 -0.00270 2.11849 A15 2.15858 0.00003 0.00000 0.00048 0.00048 2.15905 A16 2.15209 -0.00002 0.00000 -0.00028 -0.00028 2.15181 A17 1.97246 -0.00001 0.00000 -0.00018 -0.00018 1.97228 A18 2.15382 0.00003 0.00000 0.00048 0.00048 2.15430 A19 2.15579 -0.00001 0.00000 -0.00021 -0.00021 2.15558 A20 1.97357 -0.00002 0.00000 -0.00027 -0.00027 1.97330 A21 2.07756 0.00001 0.00000 0.00757 0.00730 2.08485 A22 1.64701 -0.00020 0.00000 -0.01486 -0.01484 1.63218 A23 2.04879 0.00003 0.00000 -0.00288 -0.00273 2.04606 A24 1.67763 0.00022 0.00000 -0.00336 -0.00330 1.67433 A25 2.11516 -0.00006 0.00000 -0.00304 -0.00293 2.11223 A26 1.65663 0.00002 0.00000 0.01256 0.01254 1.66917 A27 2.09281 0.00006 0.00000 -0.00299 -0.00325 2.08957 A28 2.10154 -0.00004 0.00000 0.00007 0.00017 2.10171 A29 2.02882 -0.00004 0.00000 0.00002 0.00013 2.02895 D1 0.02042 -0.00003 0.00000 -0.00879 -0.00879 0.01163 D2 3.00238 -0.00001 0.00000 -0.01117 -0.01113 2.99125 D3 -2.99357 0.00001 0.00000 -0.00845 -0.00849 -3.00206 D4 -0.01161 0.00003 0.00000 -0.01083 -0.01083 -0.02244 D5 -0.48343 -0.00004 0.00000 -0.00428 -0.00420 -0.48763 D6 3.03697 0.00002 0.00000 0.00453 0.00457 3.04154 D7 2.78723 0.00000 0.00000 -0.00398 -0.00394 2.78330 D8 0.02445 0.00006 0.00000 0.00483 0.00483 0.02929 D9 0.11438 -0.00015 0.00000 -0.08965 -0.08967 0.02471 D10 -3.01577 -0.00018 0.00000 -0.08876 -0.08878 -3.10455 D11 -3.06473 -0.00007 0.00000 -0.06547 -0.06547 -3.13020 D12 0.08830 -0.00010 0.00000 -0.06458 -0.06458 0.02372 D13 -0.00070 0.00003 0.00000 0.00764 0.00762 0.00692 D14 -3.13993 0.00003 0.00000 0.00686 0.00683 -3.13309 D15 -3.10275 -0.00006 0.00000 -0.01793 -0.01791 -3.12066 D16 0.04120 -0.00006 0.00000 -0.01872 -0.01869 0.02251 D17 -0.57121 0.00013 0.00000 0.05228 0.05231 -0.51890 D18 1.16504 0.00027 0.00000 0.04113 0.04108 1.20613 D19 2.87266 0.00020 0.00000 0.04704 0.04704 2.91970 D20 2.53427 0.00021 0.00000 0.07556 0.07560 2.60987 D21 -2.01266 0.00036 0.00000 0.06441 0.06438 -1.94828 D22 -0.30504 0.00028 0.00000 0.07033 0.07033 -0.23471 D23 0.54560 -0.00007 0.00000 -0.01254 -0.01262 0.53297 D24 -1.17286 0.00003 0.00000 0.00519 0.00517 -1.16769 D25 -2.91013 -0.00012 0.00000 -0.00697 -0.00701 -2.91715 D26 -2.75652 -0.00006 0.00000 -0.01499 -0.01504 -2.77156 D27 1.80821 0.00004 0.00000 0.00273 0.00275 1.81096 D28 0.07093 -0.00011 0.00000 -0.00942 -0.00943 0.06150 D29 1.86963 0.00002 0.00000 -0.02054 -0.02054 1.84909 D30 -0.99414 0.00021 0.00000 0.01589 0.01596 -0.97818 D31 1.09765 0.00021 0.00000 0.02059 0.02050 1.11815 D32 -3.05379 0.00020 0.00000 0.01920 0.01922 -3.03456 D33 0.01005 -0.00001 0.00000 -0.00379 -0.00379 0.00626 D34 3.13904 -0.00001 0.00000 -0.00165 -0.00165 3.13739 D35 3.13950 0.00002 0.00000 -0.00471 -0.00471 3.13479 D36 -0.01469 0.00002 0.00000 -0.00257 -0.00257 -0.01726 D37 0.42250 0.00009 0.00000 0.04420 0.04418 0.46669 D38 -3.08264 0.00004 0.00000 0.03580 0.03581 -3.04683 D39 -2.70786 0.00006 0.00000 0.04504 0.04501 -2.66285 D40 0.07018 0.00001 0.00000 0.03664 0.03664 0.10682 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.162508 0.001800 NO RMS Displacement 0.053005 0.001200 NO Predicted change in Energy=-8.291000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032246 -1.386972 1.462337 2 6 0 1.414264 0.311924 -0.385349 3 6 0 0.850437 -1.957127 0.465687 4 1 0 -0.402528 -2.028591 2.229442 5 1 0 1.037780 -3.025313 0.454376 6 16 0 -1.570181 -0.261693 -0.592725 7 8 0 -0.513485 -0.950909 -1.350504 8 8 0 -2.142736 1.033465 -0.764116 9 6 0 0.549414 0.904296 0.668821 10 6 0 0.562352 2.207173 0.988346 11 1 0 1.195551 2.936169 0.505482 12 1 0 -0.069354 2.636581 1.751934 13 6 0 2.309155 1.006104 -1.101783 14 1 0 2.485672 2.064962 -0.969957 15 1 0 2.927482 0.566458 -1.871257 16 6 0 1.240542 -1.149876 -0.600166 17 1 0 1.692171 -1.580243 -1.495964 18 6 0 -0.334064 -0.052195 1.370744 19 1 0 -1.040539 0.376589 2.082318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.865338 0.000000 3 C 1.409902 2.488123 0.000000 4 H 1.090484 3.951692 2.164685 0.000000 5 H 2.170540 3.461795 1.084549 2.493752 0.000000 6 S 2.838539 3.046138 3.139128 3.528451 3.941506 7 O 2.898283 2.498497 2.484211 3.740284 3.157082 8 O 3.942861 3.649156 4.406261 4.622326 5.298498 9 C 2.479322 1.486655 2.884375 3.455945 3.965641 10 C 3.663817 2.490935 4.206846 4.518076 5.281104 11 H 4.578034 2.779942 4.905612 5.493154 5.963788 12 H 4.035241 3.489001 4.858251 4.701367 5.913244 13 C 4.181606 1.340147 3.655893 5.259245 4.504480 14 H 4.883768 2.136076 4.572993 5.944327 5.480512 15 H 4.828160 2.136010 4.017948 5.885489 4.677645 16 C 2.402105 1.487678 1.392795 3.387993 2.161118 17 H 3.397683 2.211559 2.167633 4.297375 2.514017 18 C 1.387155 2.504614 2.418871 2.155966 3.400164 19 H 2.155317 3.481324 3.411087 2.492708 4.306105 6 7 8 9 10 6 S 0.000000 7 O 1.471684 0.000000 8 O 1.426404 2.633638 0.000000 9 C 2.728317 2.940954 3.052485 0.000000 10 C 3.625297 4.074447 3.430192 1.341548 0.000000 11 H 4.368256 4.634098 4.046767 2.138383 1.079599 12 H 4.018695 4.763660 3.633099 2.134671 1.080052 13 C 4.112870 3.443698 4.464762 2.498418 2.976999 14 H 4.691010 4.270273 4.746422 2.789594 2.748515 15 H 4.748627 3.796556 5.210660 3.495903 4.057476 16 C 2.947726 1.918125 4.029941 2.511495 3.775326 17 H 3.632816 2.298290 4.698253 3.487853 4.668276 18 C 2.329610 2.871422 3.001263 1.479224 2.460596 19 H 2.800675 3.718104 3.122260 2.191894 2.667784 11 12 13 14 15 11 H 0.000000 12 H 1.800939 0.000000 13 C 2.747465 4.057026 0.000000 14 H 2.144839 3.776718 1.081534 0.000000 15 H 3.776771 5.137504 1.080605 1.803621 0.000000 16 C 4.233232 4.646016 2.458008 3.467316 2.721625 17 H 4.964916 5.606551 2.687980 3.767471 2.505028 18 C 3.466803 2.728534 3.770940 4.232274 4.640149 19 H 3.746727 2.481919 4.664251 4.959955 5.604641 16 17 18 19 16 C 0.000000 17 H 1.091622 0.000000 18 C 2.751140 3.828651 0.000000 19 H 3.837857 4.909277 1.090551 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 -0.194909 -1.294047 1.581228 2 6 0 1.422430 0.018613 -0.386334 3 6 0 0.428689 -2.052537 0.569475 4 1 0 -0.717123 -1.806948 2.389547 5 1 0 0.381059 -3.135887 0.587681 6 16 0 -1.622185 0.099948 -0.437922 7 8 0 -0.779210 -0.820433 -1.217759 8 8 0 -1.910880 1.483678 -0.629165 9 6 0 0.761090 0.810324 0.684164 10 6 0 1.070499 2.087033 0.956255 11 1 0 1.819756 2.649325 0.419620 12 1 0 0.586407 2.661962 1.731897 13 6 0 2.407291 0.484428 -1.166756 14 1 0 2.814008 1.482880 -1.080781 15 1 0 2.875830 -0.097742 -1.947305 16 6 0 0.927470 -1.375765 -0.540964 17 1 0 1.228887 -1.915928 -1.440414 18 6 0 -0.269810 0.085673 1.458908 19 1 0 -0.829652 0.674888 2.186029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2966130 1.1011971 0.9348596 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 349.5208508087 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 -0.005997 -0.005313 0.019999 Ang= -2.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953939387739E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-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 -0.000239227 0.000410812 0.000147143 2 6 0.000305410 0.000208641 -0.000356872 3 6 0.000058791 -0.000250725 -0.000417793 4 1 0.000038179 0.000010512 -0.000011679 5 1 0.000018684 0.000034266 -0.000014575 6 16 0.000369565 -0.000089043 -0.000222372 7 8 -0.000465810 0.000054354 0.000013326 8 8 0.000111474 -0.000200486 0.000129883 9 6 -0.000203579 0.000127422 0.000069390 10 6 0.000121651 -0.000122916 -0.000016951 11 1 0.000011850 -0.000028168 0.000000848 12 1 0.000008311 -0.000001356 -0.000000839 13 6 -0.000098028 -0.000018104 0.000115305 14 1 -0.000023892 -0.000011750 0.000018489 15 1 -0.000008094 -0.000005308 -0.000002239 16 6 0.000119993 0.000019448 0.000451920 17 1 -0.000062189 -0.000018558 -0.000011719 18 6 -0.000088719 -0.000088676 0.000170925 19 1 0.000025631 -0.000030364 -0.000062189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465810 RMS 0.000169183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722150 RMS 0.000135563 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 8 9 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05895 0.00228 0.01099 0.01150 0.01672 Eigenvalues --- 0.01788 0.01834 0.01955 0.02146 0.02204 Eigenvalues --- 0.02822 0.02912 0.04209 0.04430 0.04699 Eigenvalues --- 0.05703 0.06991 0.08427 0.08549 0.08629 Eigenvalues --- 0.09763 0.10305 0.10566 0.10787 0.10871 Eigenvalues --- 0.11007 0.14395 0.15147 0.15362 0.16513 Eigenvalues --- 0.18264 0.25312 0.26146 0.26606 0.26846 Eigenvalues --- 0.26892 0.27309 0.27928 0.28043 0.28107 Eigenvalues --- 0.36185 0.37822 0.40310 0.41129 0.47824 Eigenvalues --- 0.51487 0.62184 0.66487 0.75373 0.76367 Eigenvalues --- 0.94492 Eigenvectors required to have negative eigenvalues: R11 R9 D5 D37 D7 1 -0.77551 0.19245 -0.18977 0.18162 -0.17236 D26 D23 R1 D17 R8 1 0.15359 0.15031 -0.14692 -0.14364 0.13870 RFO step: Lambda0=6.488515046D-07 Lambda=-8.34129840D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00755870 RMS(Int)= 0.00001302 Iteration 2 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66433 0.00040 0.00000 0.00032 0.00032 2.66465 R2 2.06072 -0.00003 0.00000 -0.00013 -0.00013 2.06059 R3 2.62134 -0.00013 0.00000 0.00027 0.00027 2.62161 R4 2.80937 0.00011 0.00000 0.00062 0.00062 2.80999 R5 2.53251 -0.00018 0.00000 -0.00033 -0.00033 2.53218 R6 2.81130 0.00014 0.00000 0.00006 0.00006 2.81136 R7 2.04950 -0.00003 0.00000 -0.00026 -0.00026 2.04924 R8 2.63200 -0.00016 0.00000 0.00030 0.00031 2.63231 R9 2.78108 -0.00053 0.00000 -0.00019 -0.00019 2.78089 R10 2.69551 -0.00024 0.00000 -0.00017 -0.00017 2.69534 R11 3.62473 -0.00001 0.00000 -0.00191 -0.00191 3.62282 R12 2.53516 -0.00015 0.00000 -0.00027 -0.00027 2.53489 R13 2.79533 0.00003 0.00000 0.00028 0.00028 2.79561 R14 2.04015 -0.00001 0.00000 0.00001 0.00001 2.04016 R15 2.04100 -0.00001 0.00000 -0.00003 -0.00003 2.04097 R16 2.04380 -0.00001 0.00000 0.00007 0.00007 2.04387 R17 2.04205 0.00000 0.00000 0.00005 0.00005 2.04209 R18 2.06287 -0.00001 0.00000 0.00023 0.00023 2.06309 R19 2.06084 -0.00007 0.00000 -0.00024 -0.00024 2.06060 A1 2.08369 -0.00007 0.00000 -0.00013 -0.00013 2.08356 A2 2.08943 0.00011 0.00000 -0.00002 -0.00003 2.08940 A3 2.10288 -0.00004 0.00000 0.00016 0.00016 2.10304 A4 2.16656 -0.00009 0.00000 -0.00019 -0.00019 2.16637 A5 2.01085 -0.00004 0.00000 -0.00083 -0.00084 2.01001 A6 2.10570 0.00013 0.00000 0.00103 0.00103 2.10673 A7 2.10123 0.00008 0.00000 0.00051 0.00051 2.10174 A8 2.05909 -0.00010 0.00000 -0.00053 -0.00053 2.05855 A9 2.11120 0.00002 0.00000 0.00021 0.00021 2.11141 A10 2.28045 0.00018 0.00000 0.00062 0.00062 2.28107 A11 2.09873 -0.00072 0.00000 -0.00368 -0.00368 2.09505 A12 2.15346 -0.00017 0.00000 -0.00068 -0.00068 2.15278 A13 2.01117 0.00007 0.00000 0.00036 0.00035 2.01152 A14 2.11849 0.00010 0.00000 0.00029 0.00029 2.11878 A15 2.15905 -0.00003 0.00000 -0.00019 -0.00019 2.15887 A16 2.15181 0.00002 0.00000 0.00011 0.00011 2.15191 A17 1.97228 0.00001 0.00000 0.00008 0.00008 1.97237 A18 2.15430 -0.00004 0.00000 -0.00028 -0.00028 2.15402 A19 2.15558 0.00001 0.00000 0.00003 0.00003 2.15562 A20 1.97330 0.00003 0.00000 0.00024 0.00024 1.97354 A21 2.08485 0.00006 0.00000 0.00180 0.00180 2.08665 A22 1.63218 0.00020 0.00000 0.00073 0.00072 1.63290 A23 2.04606 -0.00006 0.00000 -0.00045 -0.00045 2.04560 A24 1.67433 -0.00027 0.00000 -0.00117 -0.00117 1.67316 A25 2.11223 0.00002 0.00000 -0.00097 -0.00097 2.11125 A26 1.66917 0.00002 0.00000 -0.00075 -0.00075 1.66842 A27 2.08957 -0.00008 0.00000 -0.00134 -0.00135 2.08822 A28 2.10171 0.00003 0.00000 0.00023 0.00023 2.10194 A29 2.02895 0.00005 0.00000 -0.00001 -0.00001 2.02895 D1 0.01163 0.00000 0.00000 -0.00063 -0.00063 0.01100 D2 2.99125 0.00003 0.00000 0.00066 0.00066 2.99191 D3 -3.00206 -0.00004 0.00000 -0.00071 -0.00072 -3.00277 D4 -0.02244 -0.00001 0.00000 0.00057 0.00057 -0.02186 D5 -0.48763 0.00004 0.00000 -0.00351 -0.00350 -0.49114 D6 3.04154 0.00002 0.00000 -0.00019 -0.00019 3.04136 D7 2.78330 0.00000 0.00000 -0.00357 -0.00357 2.77973 D8 0.02929 -0.00001 0.00000 -0.00026 -0.00025 0.02903 D9 0.02471 -0.00008 0.00000 -0.01327 -0.01327 0.01144 D10 -3.10455 -0.00007 0.00000 -0.01018 -0.01018 -3.11473 D11 -3.13020 -0.00011 0.00000 -0.01258 -0.01258 3.14040 D12 0.02372 -0.00009 0.00000 -0.00950 -0.00950 0.01422 D13 0.00692 -0.00001 0.00000 -0.00074 -0.00074 0.00618 D14 -3.13309 -0.00001 0.00000 -0.00016 -0.00016 -3.13325 D15 -3.12066 0.00001 0.00000 -0.00145 -0.00145 -3.12211 D16 0.02251 0.00002 0.00000 -0.00086 -0.00086 0.02165 D17 -0.51890 0.00006 0.00000 0.00642 0.00642 -0.51248 D18 1.20613 -0.00012 0.00000 0.00576 0.00575 1.21188 D19 2.91970 -0.00001 0.00000 0.00523 0.00523 2.92493 D20 2.60987 0.00004 0.00000 0.00707 0.00707 2.61694 D21 -1.94828 -0.00015 0.00000 0.00640 0.00640 -1.94188 D22 -0.23471 -0.00003 0.00000 0.00588 0.00588 -0.22883 D23 0.53297 -0.00003 0.00000 -0.00158 -0.00158 0.53139 D24 -1.16769 -0.00012 0.00000 -0.00206 -0.00206 -1.16975 D25 -2.91715 0.00003 0.00000 -0.00023 -0.00023 -2.91738 D26 -2.77156 0.00001 0.00000 -0.00026 -0.00026 -2.77182 D27 1.81096 -0.00008 0.00000 -0.00074 -0.00074 1.81022 D28 0.06150 0.00006 0.00000 0.00110 0.00109 0.06260 D29 1.84909 -0.00016 0.00000 -0.00516 -0.00516 1.84393 D30 -0.97818 -0.00016 0.00000 0.00241 0.00241 -0.97577 D31 1.11815 -0.00011 0.00000 0.00420 0.00419 1.12235 D32 -3.03456 -0.00013 0.00000 0.00285 0.00285 -3.03171 D33 0.00626 0.00000 0.00000 0.00109 0.00109 0.00735 D34 3.13739 0.00001 0.00000 0.00127 0.00127 3.13867 D35 3.13479 -0.00002 0.00000 -0.00218 -0.00218 3.13261 D36 -0.01726 -0.00001 0.00000 -0.00200 -0.00200 -0.01926 D37 0.46669 0.00000 0.00000 0.00825 0.00825 0.47493 D38 -3.04683 0.00001 0.00000 0.00513 0.00513 -3.04169 D39 -2.66285 0.00002 0.00000 0.01127 0.01127 -2.65157 D40 0.10682 0.00003 0.00000 0.00816 0.00816 0.11499 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.021659 0.001800 NO RMS Displacement 0.007561 0.001200 NO Predicted change in Energy=-3.846294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028729 -1.385448 1.462293 2 6 0 1.412365 0.313021 -0.386656 3 6 0 0.849984 -1.956478 0.468428 4 1 0 -0.406947 -2.026282 2.229448 5 1 0 1.039393 -3.024183 0.459362 6 16 0 -1.565784 -0.265362 -0.596724 7 8 0 -0.509841 -0.957902 -1.352330 8 8 0 -2.135248 1.030893 -0.769354 9 6 0 0.548651 0.904614 0.669343 10 6 0 0.568978 2.205632 0.995393 11 1 0 1.206878 2.933181 0.516539 12 1 0 -0.060605 2.634959 1.760756 13 6 0 2.302046 1.009079 -1.107414 14 1 0 2.474211 2.069061 -0.978611 15 1 0 2.919646 0.570223 -1.877957 16 6 0 1.241895 -1.149786 -0.597396 17 1 0 1.696277 -1.581568 -1.491264 18 6 0 -0.338899 -0.051112 1.367475 19 1 0 -1.047548 0.378260 2.076334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.866680 0.000000 3 C 1.410072 2.489591 0.000000 4 H 1.090416 3.953002 2.164703 0.000000 5 H 2.170890 3.462915 1.084413 2.494176 0.000000 6 S 2.834893 3.041056 3.135340 3.525761 3.938700 7 O 2.897405 2.498529 2.482225 3.739138 3.154659 8 O 3.937226 3.639692 4.400921 4.618025 5.294500 9 C 2.478602 1.486983 2.883923 3.455031 3.964892 10 C 3.661382 2.490650 4.204737 4.514910 5.278218 11 H 4.575264 2.779069 4.902902 5.489513 5.959992 12 H 4.032460 3.488899 4.855983 4.697530 5.910119 13 C 4.183913 1.339972 3.658728 5.261816 4.507359 14 H 4.885900 2.135791 4.575696 5.946809 5.483393 15 H 4.831079 2.135891 4.021597 5.888874 4.681684 16 C 2.402005 1.487708 1.392956 3.387915 2.161275 17 H 3.397452 2.211387 2.167294 4.297095 2.513479 18 C 1.387297 2.505292 2.419121 2.156136 3.400516 19 H 2.155478 3.481629 3.411304 2.493118 4.306570 6 7 8 9 10 6 S 0.000000 7 O 1.471586 0.000000 8 O 1.426313 2.633840 0.000000 9 C 2.728114 2.945596 3.047804 0.000000 10 C 3.632886 4.084556 3.436158 1.341406 0.000000 11 H 4.376949 4.645462 4.054877 2.138152 1.079604 12 H 4.029285 4.775119 3.643985 2.134589 1.080036 13 C 4.104280 3.440306 4.450207 2.498435 2.976082 14 H 4.681551 4.266935 4.729555 2.789170 2.746862 15 H 4.739076 3.791152 5.195495 3.496022 4.056642 16 C 2.943683 1.917114 4.023684 2.511130 3.774735 17 H 3.629551 2.296785 4.693261 3.488033 4.668742 18 C 2.325774 2.872077 2.993934 1.479373 2.460808 19 H 2.797867 3.718896 3.115599 2.191922 2.668497 11 12 13 14 15 11 H 0.000000 12 H 1.800979 0.000000 13 C 2.745685 4.056108 0.000000 14 H 2.142034 3.774873 1.081570 0.000000 15 H 3.775017 5.136659 1.080629 1.803816 0.000000 16 C 4.232339 4.645609 2.458605 3.467694 2.722704 17 H 4.965254 5.607261 2.688075 3.767637 2.505268 18 C 3.466918 2.728936 3.771429 4.232356 4.640797 19 H 3.747401 2.483210 4.664115 4.959262 5.604631 16 17 18 19 16 C 0.000000 17 H 1.091742 0.000000 18 C 2.750766 3.828398 0.000000 19 H 3.837357 4.908896 1.090424 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 -0.217531 -1.284337 1.584953 2 6 0 1.419487 -0.003136 -0.389015 3 6 0 0.394399 -2.056382 0.576097 4 1 0 -0.747522 -1.786064 2.395130 5 1 0 0.330895 -3.138704 0.598386 6 16 0 -1.618556 0.122956 -0.438231 7 8 0 -0.793890 -0.815748 -1.215616 8 8 0 -1.881174 1.511318 -0.632783 9 6 0 0.774429 0.800391 0.683069 10 6 0 1.112770 2.068835 0.958649 11 1 0 1.874837 2.615180 0.423574 12 1 0 0.641894 2.652586 1.735816 13 6 0 2.405769 0.447710 -1.176104 14 1 0 2.825180 1.441379 -1.095421 15 1 0 2.862520 -0.142646 -1.957524 16 6 0 0.904106 -1.390915 -0.536413 17 1 0 1.197284 -1.939549 -1.433602 18 6 0 -0.271077 0.096031 1.457238 19 1 0 -0.821798 0.696789 2.181683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951206 1.1026674 0.9369365 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 349.5806713385 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.001201 -0.000429 0.008148 Ang= 0.95 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) = 0.953575747599E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 0.000072982 -0.000066941 -0.000075653 2 6 0.000002801 -0.000003815 0.000041086 3 6 -0.000043352 0.000103009 0.000141364 4 1 0.000000451 -0.000002763 -0.000002364 5 1 0.000007781 0.000004544 -0.000013148 6 16 -0.000152240 -0.000034169 0.000032502 7 8 0.000108431 0.000026443 0.000012130 8 8 -0.000008049 0.000020114 -0.000007269 9 6 0.000042045 0.000061100 0.000012343 10 6 0.000032408 -0.000017493 0.000005956 11 1 -0.000000698 -0.000004276 -0.000000722 12 1 -0.000003213 0.000001577 -0.000002731 13 6 0.000000688 0.000007887 -0.000003855 14 1 -0.000001703 -0.000003100 0.000002203 15 1 0.000001460 -0.000000463 0.000003139 16 6 -0.000051445 -0.000059442 -0.000077460 17 1 0.000004284 -0.000008708 0.000006066 18 6 0.000010568 -0.000025668 -0.000062986 19 1 -0.000023198 0.000002163 -0.000010600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152240 RMS 0.000044604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245690 RMS 0.000039461 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 8 9 11 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05658 0.00134 0.01092 0.01184 0.01604 Eigenvalues --- 0.01734 0.01836 0.01971 0.02075 0.02198 Eigenvalues --- 0.02825 0.02936 0.04225 0.04429 0.04713 Eigenvalues --- 0.05728 0.06993 0.08435 0.08550 0.08629 Eigenvalues --- 0.09743 0.10307 0.10564 0.10787 0.10870 Eigenvalues --- 0.11004 0.14439 0.15163 0.15366 0.16520 Eigenvalues --- 0.18296 0.25228 0.26147 0.26603 0.26846 Eigenvalues --- 0.26892 0.27311 0.27928 0.28043 0.28101 Eigenvalues --- 0.36133 0.37813 0.40228 0.41131 0.47736 Eigenvalues --- 0.51465 0.62204 0.66438 0.75378 0.76371 Eigenvalues --- 0.94842 Eigenvectors required to have negative eigenvalues: R11 R9 D5 D37 D7 1 -0.77811 0.19207 -0.19139 0.18510 -0.17532 R1 D26 R8 D23 D17 1 -0.14648 0.14642 0.13843 0.13713 -0.12916 RFO step: Lambda0=4.725639518D-08 Lambda=-1.02100601D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00353309 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66465 -0.00014 0.00000 -0.00026 -0.00026 2.66439 R2 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R3 2.62161 0.00002 0.00000 -0.00006 -0.00006 2.62155 R4 2.80999 -0.00006 0.00000 -0.00004 -0.00005 2.80994 R5 2.53218 0.00000 0.00000 0.00005 0.00005 2.53223 R6 2.81136 0.00001 0.00000 -0.00006 -0.00006 2.81130 R7 2.04924 0.00000 0.00000 0.00008 0.00008 2.04932 R8 2.63231 -0.00002 0.00000 -0.00017 -0.00017 2.63214 R9 2.78089 0.00012 0.00000 -0.00004 -0.00004 2.78086 R10 2.69534 0.00002 0.00000 0.00003 0.00003 2.69537 R11 3.62282 0.00003 0.00000 0.00168 0.00168 3.62450 R12 2.53489 -0.00002 0.00000 -0.00009 -0.00009 2.53480 R13 2.79561 0.00001 0.00000 0.00010 0.00010 2.79571 R14 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R15 2.04097 0.00000 0.00000 -0.00002 -0.00002 2.04095 R16 2.04387 0.00000 0.00000 -0.00001 -0.00001 2.04386 R17 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04208 R18 2.06309 0.00000 0.00000 -0.00005 -0.00005 2.06304 R19 2.06060 0.00001 0.00000 0.00004 0.00004 2.06064 A1 2.08356 -0.00001 0.00000 0.00004 0.00004 2.08360 A2 2.08940 0.00000 0.00000 -0.00018 -0.00018 2.08923 A3 2.10304 0.00000 0.00000 0.00012 0.00012 2.10316 A4 2.16637 -0.00002 0.00000 -0.00017 -0.00016 2.16621 A5 2.01001 0.00002 0.00000 0.00014 0.00014 2.01015 A6 2.10673 0.00000 0.00000 0.00003 0.00003 2.10677 A7 2.10174 0.00001 0.00000 0.00008 0.00008 2.10182 A8 2.05855 0.00001 0.00000 0.00024 0.00024 2.05879 A9 2.11141 -0.00002 0.00000 -0.00039 -0.00039 2.11102 A10 2.28107 -0.00001 0.00000 -0.00001 -0.00001 2.28106 A11 2.09505 0.00025 0.00000 0.00131 0.00131 2.09635 A12 2.15278 0.00000 0.00000 0.00006 0.00006 2.15284 A13 2.01152 -0.00005 0.00000 -0.00018 -0.00018 2.01133 A14 2.11878 0.00005 0.00000 0.00011 0.00011 2.11890 A15 2.15887 0.00000 0.00000 -0.00006 -0.00006 2.15880 A16 2.15191 0.00000 0.00000 0.00003 0.00003 2.15195 A17 1.97237 0.00000 0.00000 0.00003 0.00003 1.97240 A18 2.15402 0.00000 0.00000 -0.00005 -0.00005 2.15397 A19 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A20 1.97354 0.00000 0.00000 0.00004 0.00004 1.97359 A21 2.08665 -0.00002 0.00000 0.00014 0.00014 2.08679 A22 1.63290 0.00008 0.00000 -0.00139 -0.00139 1.63151 A23 2.04560 -0.00001 0.00000 0.00009 0.00010 2.04570 A24 1.67316 -0.00004 0.00000 -0.00006 -0.00006 1.67310 A25 2.11125 0.00002 0.00000 0.00002 0.00002 2.11127 A26 1.66842 -0.00001 0.00000 0.00060 0.00060 1.66902 A27 2.08822 0.00001 0.00000 -0.00048 -0.00049 2.08773 A28 2.10194 -0.00001 0.00000 0.00021 0.00021 2.10215 A29 2.02895 -0.00001 0.00000 0.00008 0.00009 2.02903 D1 0.01100 -0.00001 0.00000 -0.00057 -0.00057 0.01044 D2 2.99191 -0.00003 0.00000 -0.00114 -0.00114 2.99077 D3 -3.00277 -0.00001 0.00000 -0.00040 -0.00040 -3.00317 D4 -0.02186 -0.00003 0.00000 -0.00097 -0.00097 -0.02283 D5 -0.49114 -0.00002 0.00000 -0.00094 -0.00094 -0.49207 D6 3.04136 -0.00001 0.00000 -0.00040 -0.00040 3.04096 D7 2.77973 -0.00002 0.00000 -0.00076 -0.00076 2.77896 D8 0.02903 -0.00001 0.00000 -0.00022 -0.00022 0.02881 D9 0.01144 -0.00001 0.00000 -0.00634 -0.00634 0.00510 D10 -3.11473 -0.00002 0.00000 -0.00546 -0.00546 -3.12019 D11 3.14040 -0.00001 0.00000 -0.00562 -0.00562 3.13478 D12 0.01422 -0.00002 0.00000 -0.00474 -0.00474 0.00948 D13 0.00618 0.00000 0.00000 -0.00010 -0.00010 0.00608 D14 -3.13325 0.00000 0.00000 -0.00007 -0.00007 -3.13332 D15 -3.12211 0.00000 0.00000 -0.00086 -0.00086 -3.12297 D16 0.02165 0.00000 0.00000 -0.00083 -0.00083 0.02081 D17 -0.51248 -0.00002 0.00000 0.00314 0.00314 -0.50935 D18 1.21188 -0.00002 0.00000 0.00227 0.00227 1.21416 D19 2.92493 0.00001 0.00000 0.00223 0.00223 2.92716 D20 2.61694 -0.00002 0.00000 0.00383 0.00383 2.62077 D21 -1.94188 -0.00002 0.00000 0.00297 0.00297 -1.93891 D22 -0.22883 0.00001 0.00000 0.00293 0.00293 -0.22591 D23 0.53139 0.00004 0.00000 -0.00009 -0.00009 0.53130 D24 -1.16975 -0.00003 0.00000 0.00154 0.00154 -1.16821 D25 -2.91738 0.00001 0.00000 0.00086 0.00086 -2.91652 D26 -2.77182 0.00003 0.00000 -0.00062 -0.00062 -2.77244 D27 1.81022 -0.00004 0.00000 0.00101 0.00101 1.81123 D28 0.06260 -0.00001 0.00000 0.00033 0.00033 0.06293 D29 1.84393 0.00000 0.00000 -0.00013 -0.00013 1.84380 D30 -0.97577 -0.00005 0.00000 -0.00094 -0.00094 -0.97671 D31 1.12235 -0.00006 0.00000 -0.00102 -0.00102 1.12132 D32 -3.03171 -0.00005 0.00000 -0.00091 -0.00091 -3.03262 D33 0.00735 0.00000 0.00000 0.00004 0.00004 0.00740 D34 3.13867 -0.00001 0.00000 0.00003 0.00003 3.13870 D35 3.13261 0.00000 0.00000 -0.00089 -0.00089 3.13172 D36 -0.01926 0.00000 0.00000 -0.00091 -0.00091 -0.02017 D37 0.47493 0.00004 0.00000 0.00392 0.00392 0.47885 D38 -3.04169 0.00002 0.00000 0.00343 0.00343 -3.03826 D39 -2.65157 0.00003 0.00000 0.00478 0.00478 -2.64679 D40 0.11499 0.00001 0.00000 0.00429 0.00429 0.11928 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010957 0.001800 NO RMS Displacement 0.003533 0.001200 NO Predicted change in Energy=-4.868519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027459 -1.384846 1.462178 2 6 0 1.412108 0.313181 -0.386792 3 6 0 0.850775 -1.955850 0.470201 4 1 0 -0.409531 -2.025562 2.228693 5 1 0 1.041037 -3.023451 0.462075 6 16 0 -1.566429 -0.266617 -0.598885 7 8 0 -0.508530 -0.958406 -1.352398 8 8 0 -2.136526 1.029218 -0.772708 9 6 0 0.549171 0.904671 0.669865 10 6 0 0.572574 2.204851 0.998841 11 1 0 1.212676 2.931798 0.522028 12 1 0 -0.056443 2.634087 1.764708 13 6 0 2.299124 1.010070 -1.110078 14 1 0 2.469265 2.070586 -0.983042 15 1 0 2.916297 0.571412 -1.881062 16 6 0 1.243518 -1.150049 -0.595873 17 1 0 1.699001 -1.582462 -1.488842 18 6 0 -0.340456 -0.050726 1.365916 19 1 0 -1.050912 0.378894 2.072842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.866921 0.000000 3 C 1.409933 2.489585 0.000000 4 H 1.090423 3.953334 2.164607 0.000000 5 H 2.170846 3.462858 1.084453 2.494167 0.000000 6 S 2.835294 3.041846 3.136771 3.525266 3.940133 7 O 2.896717 2.497634 2.482836 3.738026 3.155611 8 O 3.937670 3.640665 4.402206 4.617640 5.295821 9 C 2.478272 1.486958 2.883299 3.454753 3.964247 10 C 3.660294 2.490625 4.203366 4.513697 5.276620 11 H 4.574062 2.779007 4.901302 5.488140 5.958024 12 H 4.031177 3.488868 4.854515 4.695986 5.908388 13 C 4.184804 1.339998 3.659464 5.263009 4.508186 14 H 4.886873 2.135783 4.576419 5.948204 5.484288 15 H 4.832141 2.135910 4.022670 5.890288 4.682941 16 C 2.401979 1.487676 1.392866 3.387812 2.160992 17 H 3.397296 2.211398 2.167200 4.296779 2.513055 18 C 1.387264 2.505173 2.418849 2.156184 3.400374 19 H 2.155591 3.481463 3.411144 2.493405 4.306596 6 7 8 9 10 6 S 0.000000 7 O 1.471565 0.000000 8 O 1.426328 2.633830 0.000000 9 C 2.730825 2.946071 3.051147 0.000000 10 C 3.638161 4.086967 3.443794 1.341357 0.000000 11 H 4.382891 4.648624 4.063657 2.138069 1.079599 12 H 4.034937 4.777734 3.652511 2.134556 1.080027 13 C 4.102895 3.437519 4.448502 2.498328 2.975906 14 H 4.679414 4.263622 4.726732 2.788946 2.746512 15 H 4.737204 3.788043 5.193174 3.495937 4.056477 16 C 2.945550 1.918001 4.025565 2.511193 3.774737 17 H 3.631323 2.298098 4.695209 3.488260 4.669169 18 C 2.325954 2.870777 2.994304 1.479428 2.460893 19 H 2.796528 3.716829 3.114263 2.192043 2.668951 11 12 13 14 15 11 H 0.000000 12 H 1.800986 0.000000 13 C 2.745392 4.055924 0.000000 14 H 2.141480 3.774502 1.081564 0.000000 15 H 3.774730 5.136482 1.080620 1.803829 0.000000 16 C 4.232273 4.645636 2.458623 3.467686 2.722743 17 H 4.965748 5.607714 2.687904 3.767479 2.504958 18 C 3.466961 2.729088 3.771368 4.232269 4.640728 19 H 3.747823 2.483910 4.663915 4.959021 5.604388 16 17 18 19 16 C 0.000000 17 H 1.091714 0.000000 18 C 2.750654 3.828216 0.000000 19 H 3.837202 4.908618 1.090443 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 -0.218770 -1.283252 1.585246 2 6 0 1.418740 -0.005919 -0.391170 3 6 0 0.391643 -2.056799 0.576815 4 1 0 -0.749828 -1.783599 2.395587 5 1 0 0.326479 -3.139051 0.599707 6 16 0 -1.619892 0.126163 -0.436955 7 8 0 -0.796661 -0.813908 -1.214169 8 8 0 -1.880290 1.514935 -0.631677 9 6 0 0.778266 0.798488 0.682965 10 6 0 1.123093 2.064547 0.961226 11 1 0 1.887645 2.608207 0.426970 12 1 0 0.655545 2.648928 1.739913 13 6 0 2.402188 0.444219 -1.182246 14 1 0 2.822190 1.437796 -1.103618 15 1 0 2.855753 -0.146660 -1.965113 16 6 0 0.901583 -1.393212 -0.536598 17 1 0 1.192837 -1.943061 -1.433634 18 6 0 -0.269627 0.097109 1.456719 19 1 0 -0.819434 0.699536 2.180501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948543 1.1017125 0.9368297 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 349.5562227360 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000067 -0.000728 0.001086 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953563702342E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-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 -0.000041227 0.000018427 0.000029300 2 6 0.000037214 0.000004142 -0.000006868 3 6 0.000041087 -0.000036523 -0.000048678 4 1 -0.000000087 0.000001339 0.000001991 5 1 0.000000638 -0.000001111 0.000009016 6 16 0.000078866 -0.000027701 0.000021064 7 8 -0.000049794 0.000002886 -0.000047446 8 8 0.000011856 -0.000010654 0.000006208 9 6 -0.000029342 -0.000021904 -0.000012567 10 6 -0.000009831 0.000008994 -0.000005241 11 1 0.000000577 0.000002304 0.000001241 12 1 0.000001282 0.000000087 0.000003196 13 6 0.000007482 -0.000002737 0.000010306 14 1 0.000003690 0.000000415 0.000000725 15 1 -0.000000597 -0.000000137 -0.000002021 16 6 -0.000022553 0.000029111 0.000008577 17 1 -0.000012717 -0.000001755 -0.000003396 18 6 -0.000025976 0.000032451 0.000026357 19 1 0.000009433 0.000002367 0.000008236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078866 RMS 0.000022318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214452 RMS 0.000027273 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 8 9 11 12 13 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05634 0.00141 0.01108 0.01404 0.01619 Eigenvalues --- 0.01733 0.01823 0.01975 0.02043 0.02203 Eigenvalues --- 0.02916 0.02974 0.04223 0.04430 0.04715 Eigenvalues --- 0.05459 0.07114 0.08482 0.08556 0.08646 Eigenvalues --- 0.09780 0.10295 0.10563 0.10787 0.10867 Eigenvalues --- 0.11002 0.14514 0.15190 0.15386 0.16546 Eigenvalues --- 0.18324 0.25058 0.26145 0.26590 0.26846 Eigenvalues --- 0.26892 0.27310 0.27928 0.28043 0.28089 Eigenvalues --- 0.35752 0.37761 0.39781 0.41078 0.47361 Eigenvalues --- 0.51319 0.62235 0.66230 0.75381 0.76385 Eigenvalues --- 0.94901 Eigenvectors required to have negative eigenvalues: R11 D5 R9 D37 D7 1 -0.78033 -0.19261 0.19135 0.18426 -0.17833 R1 D26 R8 D23 D39 1 -0.14566 0.14302 0.13803 0.12544 0.12015 RFO step: Lambda0=1.243624943D-09 Lambda=-4.30996676D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269103 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66439 0.00008 0.00000 0.00009 0.00009 2.66448 R2 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R3 2.62155 0.00002 0.00000 0.00000 0.00000 2.62155 R4 2.80994 0.00003 0.00000 0.00002 0.00002 2.80996 R5 2.53223 0.00000 0.00000 -0.00003 -0.00003 2.53220 R6 2.81130 0.00001 0.00000 0.00003 0.00003 2.81133 R7 2.04932 0.00000 0.00000 -0.00003 -0.00003 2.04929 R8 2.63214 0.00001 0.00000 0.00004 0.00004 2.63218 R9 2.78086 -0.00007 0.00000 -0.00002 -0.00002 2.78083 R10 2.69537 -0.00002 0.00000 -0.00003 -0.00003 2.69534 R11 3.62450 -0.00003 0.00000 -0.00051 -0.00051 3.62399 R12 2.53480 0.00001 0.00000 0.00004 0.00004 2.53483 R13 2.79571 0.00000 0.00000 -0.00004 -0.00005 2.79567 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04095 0.00000 0.00000 0.00001 0.00001 2.04097 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R19 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06063 A1 2.08360 0.00000 0.00000 -0.00003 -0.00003 2.08357 A2 2.08923 0.00001 0.00000 0.00009 0.00009 2.08932 A3 2.10316 -0.00001 0.00000 -0.00005 -0.00005 2.10310 A4 2.16621 0.00000 0.00000 0.00007 0.00007 2.16627 A5 2.01015 0.00000 0.00000 -0.00005 -0.00005 2.01010 A6 2.10677 0.00000 0.00000 -0.00003 -0.00002 2.10674 A7 2.10182 0.00000 0.00000 -0.00003 -0.00003 2.10179 A8 2.05879 -0.00001 0.00000 -0.00007 -0.00007 2.05871 A9 2.11102 0.00001 0.00000 0.00014 0.00014 2.11115 A10 2.28106 0.00000 0.00000 0.00007 0.00007 2.28113 A11 2.09635 -0.00021 0.00000 -0.00032 -0.00032 2.09604 A12 2.15284 0.00000 0.00000 -0.00007 -0.00007 2.15277 A13 2.01133 0.00002 0.00000 0.00008 0.00008 2.01141 A14 2.11890 -0.00002 0.00000 0.00000 0.00000 2.11890 A15 2.15880 0.00000 0.00000 0.00002 0.00002 2.15882 A16 2.15195 0.00000 0.00000 -0.00001 -0.00001 2.15194 A17 1.97240 0.00000 0.00000 -0.00001 -0.00001 1.97239 A18 2.15397 0.00000 0.00000 0.00002 0.00002 2.15399 A19 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A20 1.97359 0.00000 0.00000 -0.00002 -0.00002 1.97357 A21 2.08679 -0.00001 0.00000 -0.00029 -0.00029 2.08649 A22 1.63151 0.00001 0.00000 0.00077 0.00077 1.63228 A23 2.04570 0.00000 0.00000 0.00007 0.00007 2.04577 A24 1.67310 -0.00002 0.00000 0.00017 0.00017 1.67327 A25 2.11127 0.00001 0.00000 0.00009 0.00009 2.11137 A26 1.66902 0.00001 0.00000 -0.00049 -0.00049 1.66854 A27 2.08773 -0.00002 0.00000 0.00029 0.00029 2.08802 A28 2.10215 0.00001 0.00000 -0.00008 -0.00008 2.10207 A29 2.02903 0.00001 0.00000 -0.00003 -0.00003 2.02900 D1 0.01044 0.00000 0.00000 0.00042 0.00042 0.01086 D2 2.99077 0.00001 0.00000 0.00068 0.00068 2.99146 D3 -3.00317 0.00000 0.00000 0.00034 0.00034 -3.00283 D4 -0.02283 0.00000 0.00000 0.00060 0.00060 -0.02224 D5 -0.49207 0.00001 0.00000 0.00054 0.00054 -0.49154 D6 3.04096 0.00001 0.00000 0.00003 0.00003 3.04099 D7 2.77896 0.00000 0.00000 0.00045 0.00045 2.77941 D8 0.02881 0.00000 0.00000 -0.00006 -0.00006 0.02875 D9 0.00510 0.00000 0.00000 0.00476 0.00476 0.00986 D10 -3.12019 0.00000 0.00000 0.00430 0.00430 -3.11590 D11 3.13478 0.00000 0.00000 0.00398 0.00398 3.13876 D12 0.00948 0.00001 0.00000 0.00352 0.00352 0.01300 D13 0.00608 0.00000 0.00000 -0.00006 -0.00006 0.00602 D14 -3.13332 0.00000 0.00000 -0.00009 -0.00009 -3.13342 D15 -3.12297 0.00000 0.00000 0.00076 0.00076 -3.12221 D16 0.02081 0.00000 0.00000 0.00072 0.00072 0.02154 D17 -0.50935 -0.00001 0.00000 -0.00254 -0.00254 -0.51189 D18 1.21416 -0.00002 0.00000 -0.00194 -0.00194 1.21222 D19 2.92716 -0.00001 0.00000 -0.00207 -0.00207 2.92509 D20 2.62077 0.00000 0.00000 -0.00329 -0.00329 2.61748 D21 -1.93891 -0.00002 0.00000 -0.00269 -0.00269 -1.94160 D22 -0.22591 -0.00001 0.00000 -0.00282 -0.00282 -0.22873 D23 0.53130 0.00000 0.00000 0.00037 0.00037 0.53167 D24 -1.16821 0.00000 0.00000 -0.00058 -0.00058 -1.16879 D25 -2.91652 0.00000 0.00000 -0.00013 -0.00013 -2.91665 D26 -2.77244 0.00000 0.00000 0.00061 0.00061 -2.77183 D27 1.81123 0.00000 0.00000 -0.00033 -0.00033 1.81090 D28 0.06293 0.00000 0.00000 0.00012 0.00012 0.06304 D29 1.84380 -0.00002 0.00000 0.00091 0.00091 1.84470 D30 -0.97671 -0.00001 0.00000 -0.00042 -0.00042 -0.97713 D31 1.12132 -0.00002 0.00000 -0.00058 -0.00058 1.12074 D32 -3.03262 -0.00002 0.00000 -0.00054 -0.00054 -3.03316 D33 0.00740 0.00000 0.00000 0.00001 0.00001 0.00741 D34 3.13870 0.00000 0.00000 -0.00003 -0.00003 3.13866 D35 3.13172 0.00000 0.00000 0.00050 0.00050 3.13222 D36 -0.02017 0.00000 0.00000 0.00046 0.00046 -0.01971 D37 0.47885 -0.00001 0.00000 -0.00270 -0.00270 0.47614 D38 -3.03826 -0.00001 0.00000 -0.00223 -0.00223 -3.04049 D39 -2.64679 -0.00001 0.00000 -0.00316 -0.00316 -2.64995 D40 0.11928 -0.00001 0.00000 -0.00268 -0.00268 0.11660 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008067 0.001800 NO RMS Displacement 0.002691 0.001200 NO Predicted change in Energy=-2.148737D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028475 -1.385122 1.462119 2 6 0 1.412466 0.313076 -0.386748 3 6 0 0.850381 -1.956087 0.468886 4 1 0 -0.407556 -2.025937 2.229098 5 1 0 1.040133 -3.023759 0.460096 6 16 0 -1.566946 -0.266289 -0.597156 7 8 0 -0.509800 -0.957385 -1.352338 8 8 0 -2.137729 1.029418 -0.769556 9 6 0 0.548882 0.904723 0.669307 10 6 0 0.570256 2.205477 0.996218 11 1 0 1.208975 2.932740 0.518028 12 1 0 -0.059223 2.634887 1.761618 13 6 0 2.301781 1.009275 -1.107842 14 1 0 2.473534 2.069354 -0.979343 15 1 0 2.919440 0.570442 -1.878339 16 6 0 1.242432 -1.149821 -0.597121 17 1 0 1.696790 -1.581822 -1.490863 18 6 0 -0.339347 -0.050911 1.366766 19 1 0 -1.048763 0.378539 2.074835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.866638 0.000000 3 C 1.409980 2.489407 0.000000 4 H 1.090423 3.952987 2.164632 0.000000 5 H 2.170860 3.462692 1.084438 2.494157 0.000000 6 S 2.835096 3.042505 3.136133 3.525373 3.939325 7 O 2.897217 2.498308 2.482811 3.738842 3.155489 8 O 3.937362 3.641919 4.401793 4.617425 5.295195 9 C 2.478459 1.486968 2.883626 3.454922 3.964601 10 C 3.661010 2.490601 4.204184 4.514529 5.277605 11 H 4.574802 2.778969 4.902207 5.489026 5.959172 12 H 4.032104 3.488861 4.855469 4.697143 5.909553 13 C 4.183988 1.339982 3.658689 5.261956 4.507277 14 H 4.885944 2.135778 4.575605 5.946946 5.483285 15 H 4.831208 2.135896 4.021669 5.889068 4.681704 16 C 2.401984 1.487694 1.392889 3.387853 2.161082 17 H 3.397362 2.211458 2.167278 4.296931 2.513288 18 C 1.387265 2.505224 2.418954 2.156153 3.400418 19 H 2.155543 3.481569 3.411202 2.493281 4.306565 6 7 8 9 10 6 S 0.000000 7 O 1.471553 0.000000 8 O 1.426315 2.633852 0.000000 9 C 2.729822 2.945387 3.050206 0.000000 10 C 3.635396 4.084842 3.440095 1.341376 0.000000 11 H 4.379859 4.646023 4.059672 2.138098 1.079601 12 H 4.031609 4.775370 3.647541 2.134573 1.080034 13 C 4.105474 3.439844 4.452426 2.498368 2.975928 14 H 4.682603 4.266211 4.731725 2.789031 2.746605 15 H 4.740170 3.790861 5.197597 3.495968 4.056487 16 C 2.945035 1.917733 4.025457 2.511175 3.774728 17 H 3.630607 2.297422 4.694933 3.488113 4.668863 18 C 2.326022 2.871285 2.994188 1.479404 2.460888 19 H 2.797116 3.717619 3.114490 2.191996 2.668771 11 12 13 14 15 11 H 0.000000 12 H 1.800987 0.000000 13 C 2.745431 4.055952 0.000000 14 H 2.141650 3.774592 1.081562 0.000000 15 H 3.774747 5.136502 1.080622 1.803819 0.000000 16 C 4.232254 4.645640 2.458608 3.467678 2.722716 17 H 4.965367 5.607392 2.688216 3.767767 2.505445 18 C 3.466963 2.729082 3.771371 4.232263 4.640742 19 H 3.747662 2.483627 4.664055 4.959176 5.604556 16 17 18 19 16 C 0.000000 17 H 1.091714 0.000000 18 C 2.750724 3.828261 0.000000 19 H 3.837292 4.908694 1.090440 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 -0.216503 -1.283494 1.585262 2 6 0 1.419723 -0.003078 -0.389810 3 6 0 0.395581 -2.055840 0.576858 4 1 0 -0.746403 -1.784942 2.395682 5 1 0 0.332463 -3.138199 0.599696 6 16 0 -1.619821 0.122282 -0.437672 7 8 0 -0.794030 -0.815457 -1.214965 8 8 0 -1.883961 1.510375 -0.632100 9 6 0 0.775368 0.800715 0.682476 10 6 0 1.114837 2.068753 0.958395 11 1 0 1.877375 2.614532 0.423419 12 1 0 0.644491 2.652737 1.735704 13 6 0 2.405235 0.447812 -1.177856 14 1 0 2.824277 1.441689 -1.097922 15 1 0 2.861643 -0.142712 -1.959340 16 6 0 0.904709 -1.391079 -0.536255 17 1 0 1.197348 -1.940125 -1.433335 18 6 0 -0.270387 0.096752 1.456729 19 1 0 -0.821501 0.697906 2.180571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954452 1.1017966 0.9364858 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 349.5590635142 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000199 0.000434 -0.001181 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541705269E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 -0.000005241 0.000000181 0.000008184 2 6 0.000022218 -0.000001762 0.000009755 3 6 0.000017936 -0.000000954 0.000000297 4 1 -0.000001910 -0.000000547 -0.000000755 5 1 -0.000000227 -0.000000619 0.000000602 6 16 0.000008152 -0.000016115 0.000011246 7 8 -0.000002683 0.000003052 -0.000017981 8 8 0.000004496 -0.000002336 0.000001956 9 6 -0.000007758 -0.000001436 -0.000005568 10 6 0.000004145 0.000001698 0.000005159 11 1 0.000000308 0.000000892 0.000000576 12 1 0.000000121 0.000000429 0.000000829 13 6 -0.000000770 0.000001008 -0.000004525 14 1 0.000001641 -0.000000178 0.000000400 15 1 0.000000073 0.000000056 -0.000000197 16 6 -0.000029308 0.000008483 -0.000009710 17 1 -0.000000438 -0.000002477 0.000002127 18 6 -0.000010460 0.000008585 -0.000003374 19 1 -0.000000296 0.000002039 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029308 RMS 0.000007538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047279 RMS 0.000007636 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 8 9 11 12 13 14 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05956 0.00204 0.01066 0.01268 0.01391 Eigenvalues --- 0.01711 0.01818 0.01971 0.02021 0.02182 Eigenvalues --- 0.02849 0.02985 0.04160 0.04429 0.04654 Eigenvalues --- 0.05395 0.07175 0.08492 0.08558 0.08650 Eigenvalues --- 0.09853 0.10294 0.10564 0.10787 0.10867 Eigenvalues --- 0.11000 0.14517 0.15214 0.15419 0.16564 Eigenvalues --- 0.18344 0.24831 0.26143 0.26578 0.26846 Eigenvalues --- 0.26892 0.27310 0.27929 0.28042 0.28071 Eigenvalues --- 0.35713 0.37742 0.39740 0.41095 0.47226 Eigenvalues --- 0.51305 0.62252 0.66211 0.75383 0.76390 Eigenvalues --- 0.94927 Eigenvectors required to have negative eigenvalues: R11 R9 D5 D37 D7 1 -0.78028 0.20747 -0.19331 0.18567 -0.17857 R1 R8 D26 R3 D23 1 -0.15595 0.14705 0.14311 0.12830 0.12662 RFO step: Lambda0=2.227085842D-09 Lambda=-3.88393368D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030070 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66448 0.00002 0.00000 0.00007 0.00007 2.66454 R2 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R3 2.62155 0.00001 0.00000 -0.00001 -0.00001 2.62154 R4 2.80996 0.00001 0.00000 0.00002 0.00002 2.80998 R5 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R6 2.81133 0.00001 0.00000 -0.00001 -0.00001 2.81132 R7 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R8 2.63218 0.00000 0.00000 -0.00003 -0.00003 2.63215 R9 2.78083 -0.00001 0.00000 -0.00006 -0.00006 2.78078 R10 2.69534 0.00000 0.00000 0.00001 0.00001 2.69535 R11 3.62399 -0.00001 0.00000 0.00028 0.00028 3.62428 R12 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.79567 0.00000 0.00000 0.00002 0.00002 2.79569 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.06304 0.00000 0.00000 -0.00001 -0.00001 2.06303 R19 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 A1 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A2 2.08932 0.00000 0.00000 -0.00003 -0.00003 2.08929 A3 2.10310 0.00000 0.00000 0.00003 0.00003 2.10313 A4 2.16627 0.00000 0.00000 0.00001 0.00001 2.16629 A5 2.01010 0.00000 0.00000 -0.00002 -0.00002 2.01008 A6 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A7 2.10179 0.00000 0.00000 -0.00004 -0.00004 2.10175 A8 2.05871 0.00000 0.00000 0.00002 0.00002 2.05874 A9 2.11115 0.00000 0.00000 0.00002 0.00002 2.11117 A10 2.28113 0.00000 0.00000 -0.00009 -0.00009 2.28104 A11 2.09604 -0.00005 0.00000 -0.00027 -0.00027 2.09576 A12 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A13 2.01141 0.00000 0.00000 0.00003 0.00003 2.01144 A14 2.11890 0.00000 0.00000 -0.00003 -0.00003 2.11886 A15 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A16 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A17 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A18 2.15399 0.00000 0.00000 0.00001 0.00001 2.15400 A19 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A20 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A21 2.08649 0.00000 0.00000 -0.00004 -0.00004 2.08645 A22 1.63228 0.00002 0.00000 0.00003 0.00003 1.63231 A23 2.04577 0.00000 0.00000 0.00005 0.00005 2.04581 A24 1.67327 -0.00001 0.00000 0.00016 0.00016 1.67343 A25 2.11137 0.00001 0.00000 -0.00002 -0.00002 2.11135 A26 1.66854 0.00000 0.00000 -0.00015 -0.00015 1.66839 A27 2.08802 -0.00001 0.00000 -0.00008 -0.00008 2.08794 A28 2.10207 0.00000 0.00000 0.00006 0.00006 2.10213 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02899 D1 0.01086 0.00000 0.00000 -0.00015 -0.00015 0.01071 D2 2.99146 0.00000 0.00000 -0.00015 -0.00015 2.99131 D3 -3.00283 0.00000 0.00000 -0.00013 -0.00013 -3.00296 D4 -0.02224 -0.00001 0.00000 -0.00013 -0.00013 -0.02236 D5 -0.49154 0.00000 0.00000 -0.00008 -0.00008 -0.49161 D6 3.04099 0.00000 0.00000 0.00000 0.00000 3.04098 D7 2.77941 0.00000 0.00000 -0.00005 -0.00005 2.77936 D8 0.02875 0.00000 0.00000 0.00002 0.00002 0.02877 D9 0.00986 -0.00001 0.00000 -0.00053 -0.00053 0.00933 D10 -3.11590 -0.00001 0.00000 -0.00022 -0.00022 -3.11612 D11 3.13876 0.00000 0.00000 -0.00053 -0.00053 3.13823 D12 0.01300 0.00000 0.00000 -0.00023 -0.00023 0.01277 D13 0.00602 0.00000 0.00000 0.00004 0.00004 0.00607 D14 -3.13342 0.00000 0.00000 0.00003 0.00003 -3.13339 D15 -3.12221 0.00000 0.00000 0.00005 0.00005 -3.12216 D16 0.02154 0.00000 0.00000 0.00003 0.00003 0.02157 D17 -0.51189 -0.00001 0.00000 0.00003 0.00003 -0.51186 D18 1.21222 -0.00001 0.00000 0.00022 0.00022 1.21244 D19 2.92509 0.00000 0.00000 0.00007 0.00007 2.92516 D20 2.61748 0.00000 0.00000 0.00002 0.00002 2.61750 D21 -1.94160 -0.00001 0.00000 0.00021 0.00021 -1.94139 D22 -0.22873 0.00000 0.00000 0.00006 0.00006 -0.22867 D23 0.53167 0.00001 0.00000 0.00017 0.00017 0.53183 D24 -1.16879 -0.00001 0.00000 0.00005 0.00005 -1.16874 D25 -2.91665 0.00000 0.00000 0.00014 0.00014 -2.91651 D26 -2.77183 0.00001 0.00000 0.00016 0.00016 -2.77167 D27 1.81090 -0.00001 0.00000 0.00004 0.00004 1.81094 D28 0.06304 0.00000 0.00000 0.00013 0.00013 0.06317 D29 1.84470 -0.00001 0.00000 0.00013 0.00013 1.84484 D30 -0.97713 -0.00001 0.00000 -0.00032 -0.00032 -0.97746 D31 1.12074 -0.00002 0.00000 -0.00034 -0.00034 1.12040 D32 -3.03316 -0.00001 0.00000 -0.00035 -0.00035 -3.03351 D33 0.00741 0.00000 0.00000 0.00014 0.00014 0.00754 D34 3.13866 0.00000 0.00000 0.00012 0.00012 3.13878 D35 3.13222 0.00000 0.00000 -0.00018 -0.00018 3.13203 D36 -0.01971 0.00000 0.00000 -0.00021 -0.00021 -0.01991 D37 0.47614 0.00000 0.00000 0.00027 0.00027 0.47641 D38 -3.04049 0.00000 0.00000 0.00021 0.00021 -3.04028 D39 -2.64995 0.00001 0.00000 0.00057 0.00057 -2.64938 D40 0.11660 0.00000 0.00000 0.00051 0.00051 0.11711 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-1.830613D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.41 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,18) 1.3873 -DE/DX = 0.0 ! ! R4 R(2,9) 1.487 -DE/DX = 0.0 ! ! R5 R(2,13) 1.34 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4877 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0844 -DE/DX = 0.0 ! ! R8 R(3,16) 1.3929 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4716 -DE/DX = 0.0 ! ! R10 R(6,8) 1.4263 -DE/DX = 0.0 ! ! R11 R(7,16) 1.9177 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3414 -DE/DX = 0.0 ! ! R13 R(9,18) 1.4794 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0796 -DE/DX = 0.0 ! ! R15 R(10,12) 1.08 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0806 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0917 -DE/DX = 0.0 ! ! R19 R(18,19) 1.0904 -DE/DX = 0.0 ! ! A1 A(3,1,4) 119.3799 -DE/DX = 0.0 ! ! A2 A(3,1,18) 119.7091 -DE/DX = 0.0 ! ! A3 A(4,1,18) 120.499 -DE/DX = 0.0 ! ! A4 A(9,2,13) 124.1184 -DE/DX = 0.0 ! ! A5 A(9,2,16) 115.1701 -DE/DX = 0.0 ! ! A6 A(13,2,16) 120.7075 -DE/DX = 0.0 ! ! A7 A(1,3,5) 120.4238 -DE/DX = 0.0 ! ! A8 A(1,3,16) 117.9556 -DE/DX = 0.0 ! ! A9 A(5,3,16) 120.9602 -DE/DX = 0.0 ! ! A10 A(7,6,8) 130.6992 -DE/DX = 0.0 ! ! A11 A(6,7,16) 120.094 -DE/DX = 0.0 ! ! A12 A(2,9,10) 123.3445 -DE/DX = 0.0 ! ! A13 A(2,9,18) 115.2454 -DE/DX = 0.0 ! ! A14 A(10,9,18) 121.4038 -DE/DX = 0.0 ! ! A15 A(9,10,11) 123.6913 -DE/DX = 0.0 ! ! A16 A(9,10,12) 123.2969 -DE/DX = 0.0 ! ! A17 A(11,10,12) 113.0095 -DE/DX = 0.0 ! ! A18 A(2,13,14) 123.4147 -DE/DX = 0.0 ! ! A19 A(2,13,15) 123.5079 -DE/DX = 0.0 ! ! A20 A(14,13,15) 113.0773 -DE/DX = 0.0 ! ! A21 A(2,16,3) 119.5473 -DE/DX = 0.0 ! ! A22 A(2,16,7) 93.5228 -DE/DX = 0.0 ! ! A23 A(2,16,17) 117.2137 -DE/DX = 0.0 ! ! A24 A(3,16,7) 95.8715 -DE/DX = 0.0 ! ! A25 A(3,16,17) 120.9724 -DE/DX = 0.0 ! ! A26 A(7,16,17) 95.6001 -DE/DX = 0.0 ! ! A27 A(1,18,9) 119.6347 -DE/DX = 0.0 ! ! A28 A(1,18,19) 120.4399 -DE/DX = 0.0 ! ! A29 A(9,18,19) 116.253 -DE/DX = 0.0 ! ! D1 D(4,1,3,5) 0.6222 -DE/DX = 0.0 ! ! D2 D(4,1,3,16) 171.3978 -DE/DX = 0.0 ! ! D3 D(18,1,3,5) -172.0496 -DE/DX = 0.0 ! ! D4 D(18,1,3,16) -1.274 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) -28.1629 -DE/DX = 0.0 ! ! D6 D(3,1,18,19) 174.2356 -DE/DX = 0.0 ! ! D7 D(4,1,18,9) 159.2486 -DE/DX = 0.0 ! ! D8 D(4,1,18,19) 1.6472 -DE/DX = 0.0 ! ! D9 D(13,2,9,10) 0.5649 -DE/DX = 0.0 ! ! D10 D(13,2,9,18) -178.5278 -DE/DX = 0.0 ! ! D11 D(16,2,9,10) 179.8376 -DE/DX = 0.0 ! ! D12 D(16,2,9,18) 0.745 -DE/DX = 0.0 ! ! D13 D(9,2,13,14) 0.345 -DE/DX = 0.0 ! ! D14 D(9,2,13,15) -179.5315 -DE/DX = 0.0 ! ! D15 D(16,2,13,14) -178.8894 -DE/DX = 0.0 ! ! D16 D(16,2,13,15) 1.2341 -DE/DX = 0.0 ! ! D17 D(9,2,16,3) -29.3292 -DE/DX = 0.0 ! ! D18 D(9,2,16,7) 69.4549 -DE/DX = 0.0 ! ! D19 D(9,2,16,17) 167.5951 -DE/DX = 0.0 ! ! D20 D(13,2,16,3) 149.9705 -DE/DX = 0.0 ! ! D21 D(13,2,16,7) -111.2454 -DE/DX = 0.0 ! ! D22 D(13,2,16,17) -13.1052 -DE/DX = 0.0 ! ! D23 D(1,3,16,2) 30.4622 -DE/DX = 0.0 ! ! D24 D(1,3,16,7) -66.9668 -DE/DX = 0.0 ! ! D25 D(1,3,16,17) -167.1116 -DE/DX = 0.0 ! ! D26 D(5,3,16,2) -158.814 -DE/DX = 0.0 ! ! D27 D(5,3,16,7) 103.7569 -DE/DX = 0.0 ! ! D28 D(5,3,16,17) 3.6121 -DE/DX = 0.0 ! ! D29 D(8,6,7,16) 105.6937 -DE/DX = 0.0 ! ! D30 D(6,7,16,2) -55.9857 -DE/DX = 0.0 ! ! D31 D(6,7,16,3) 64.2138 -DE/DX = 0.0 ! ! D32 D(6,7,16,17) -173.7872 -DE/DX = 0.0 ! ! D33 D(2,9,10,11) 0.4243 -DE/DX = 0.0 ! ! D34 D(2,9,10,12) 179.8322 -DE/DX = 0.0 ! ! D35 D(18,9,10,11) 179.4628 -DE/DX = 0.0 ! ! D36 D(18,9,10,12) -1.1293 -DE/DX = 0.0 ! ! D37 D(2,9,18,1) 27.281 -DE/DX = 0.0 ! ! D38 D(2,9,18,19) -174.2071 -DE/DX = 0.0 ! ! D39 D(10,9,18,1) -151.8309 -DE/DX = 0.0 ! ! D40 D(10,9,18,19) 6.6809 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028475 -1.385122 1.462119 2 6 0 1.412466 0.313076 -0.386748 3 6 0 0.850381 -1.956087 0.468886 4 1 0 -0.407556 -2.025937 2.229098 5 1 0 1.040133 -3.023759 0.460096 6 16 0 -1.566946 -0.266289 -0.597156 7 8 0 -0.509800 -0.957385 -1.352338 8 8 0 -2.137729 1.029418 -0.769556 9 6 0 0.548882 0.904723 0.669307 10 6 0 0.570256 2.205477 0.996218 11 1 0 1.208975 2.932740 0.518028 12 1 0 -0.059223 2.634887 1.761618 13 6 0 2.301781 1.009275 -1.107842 14 1 0 2.473534 2.069354 -0.979343 15 1 0 2.919440 0.570442 -1.878339 16 6 0 1.242432 -1.149821 -0.597121 17 1 0 1.696790 -1.581822 -1.490863 18 6 0 -0.339347 -0.050911 1.366766 19 1 0 -1.048763 0.378539 2.074835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.866638 0.000000 3 C 1.409980 2.489407 0.000000 4 H 1.090423 3.952987 2.164632 0.000000 5 H 2.170860 3.462692 1.084438 2.494157 0.000000 6 S 2.835096 3.042505 3.136133 3.525373 3.939325 7 O 2.897217 2.498308 2.482811 3.738842 3.155489 8 O 3.937362 3.641919 4.401793 4.617425 5.295195 9 C 2.478459 1.486968 2.883626 3.454922 3.964601 10 C 3.661010 2.490601 4.204184 4.514529 5.277605 11 H 4.574802 2.778969 4.902207 5.489026 5.959172 12 H 4.032104 3.488861 4.855469 4.697143 5.909553 13 C 4.183988 1.339982 3.658689 5.261956 4.507277 14 H 4.885944 2.135778 4.575605 5.946946 5.483285 15 H 4.831208 2.135896 4.021669 5.889068 4.681704 16 C 2.401984 1.487694 1.392889 3.387853 2.161082 17 H 3.397362 2.211458 2.167278 4.296931 2.513288 18 C 1.387265 2.505224 2.418954 2.156153 3.400418 19 H 2.155543 3.481569 3.411202 2.493281 4.306565 6 7 8 9 10 6 S 0.000000 7 O 1.471553 0.000000 8 O 1.426315 2.633852 0.000000 9 C 2.729822 2.945387 3.050206 0.000000 10 C 3.635396 4.084842 3.440095 1.341376 0.000000 11 H 4.379859 4.646023 4.059672 2.138098 1.079601 12 H 4.031609 4.775370 3.647541 2.134573 1.080034 13 C 4.105474 3.439844 4.452426 2.498368 2.975928 14 H 4.682603 4.266211 4.731725 2.789031 2.746605 15 H 4.740170 3.790861 5.197597 3.495968 4.056487 16 C 2.945035 1.917733 4.025457 2.511175 3.774728 17 H 3.630607 2.297422 4.694933 3.488113 4.668863 18 C 2.326022 2.871285 2.994188 1.479404 2.460888 19 H 2.797116 3.717619 3.114490 2.191996 2.668771 11 12 13 14 15 11 H 0.000000 12 H 1.800987 0.000000 13 C 2.745431 4.055952 0.000000 14 H 2.141650 3.774592 1.081562 0.000000 15 H 3.774747 5.136502 1.080622 1.803819 0.000000 16 C 4.232254 4.645640 2.458608 3.467678 2.722716 17 H 4.965367 5.607392 2.688216 3.767767 2.505445 18 C 3.466963 2.729082 3.771371 4.232263 4.640742 19 H 3.747662 2.483627 4.664055 4.959176 5.604556 16 17 18 19 16 C 0.000000 17 H 1.091714 0.000000 18 C 2.750724 3.828261 0.000000 19 H 3.837292 4.908694 1.090440 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 -0.216503 -1.283494 1.585262 2 6 0 1.419723 -0.003078 -0.389810 3 6 0 0.395581 -2.055840 0.576858 4 1 0 -0.746403 -1.784942 2.395682 5 1 0 0.332463 -3.138199 0.599696 6 16 0 -1.619821 0.122282 -0.437672 7 8 0 -0.794030 -0.815457 -1.214965 8 8 0 -1.883961 1.510375 -0.632100 9 6 0 0.775368 0.800715 0.682476 10 6 0 1.114837 2.068753 0.958395 11 1 0 1.877375 2.614532 0.423419 12 1 0 0.644491 2.652737 1.735704 13 6 0 2.405235 0.447812 -1.177856 14 1 0 2.824277 1.441689 -1.097922 15 1 0 2.861643 -0.142712 -1.959340 16 6 0 0.904709 -1.391079 -0.536255 17 1 0 1.197348 -1.940125 -1.433335 18 6 0 -0.270387 0.096752 1.456729 19 1 0 -0.821501 0.697906 2.180571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954452 1.1017966 0.9364858 ********************************************************************** 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 -- -1.16840 -1.10720 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29770 0.32658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005660 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021851 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.339763 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863396 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.833276 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830052 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.610821 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.612416 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.930452 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841049 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838983 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.319887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838871 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843404 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.877205 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856832 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.345833 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 S 0.000000 7 O 0.000000 8 O 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.832243 Mulliken charges: 1 1 C -0.005660 2 C -0.021851 3 C -0.339763 4 H 0.136604 5 H 0.166724 6 S 1.169948 7 O -0.610821 8 O -0.612416 9 C 0.069548 10 C -0.358006 11 H 0.158951 12 H 0.161017 13 C -0.319887 14 H 0.161129 15 H 0.156596 16 C 0.122795 17 H 0.143168 18 C -0.345833 19 H 0.167757 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130944 2 C -0.021851 3 C -0.173039 6 S 1.169948 7 O -0.610821 8 O -0.612416 9 C 0.069548 10 C -0.038038 13 C -0.002162 16 C 0.265963 18 C -0.178076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6165 Y= -1.0776 Z= 1.4833 Tot= 1.9343 N-N= 3.495590635142D+02 E-N=-6.274519486746D+02 KE=-3.453937563391D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H8O2S1|WQT14|16-Feb-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,0.0284752467,-1.3851218118,1.46 21191255|C,1.412465966,0.3130756836,-0.3867476587|C,0.850380914,-1.956 0866088,0.4688856078|H,-0.4075558703,-2.0259365473,2.2290978894|H,1.04 01329809,-3.0237585066,0.4600959641|S,-1.5669463605,-0.2662894998,-0.5 971563931|O,-0.5098004881,-0.9573851093,-1.3523378146|O,-2.1377290605, 1.0294184209,-0.7695556114|C,0.5488822908,0.9047225731,0.6693073752|C, 0.5702556192,2.2054772911,0.9962176948|H,1.2089750675,2.932739829,0.51 8028273|H,-0.0592226057,2.6348874276,1.7616176016|C,2.30178141,1.00927 54669,-1.1078415603|H,2.4735336202,2.0693537391,-0.9793429536|H,2.9194 39965,0.5704423601,-1.8783392776|C,1.2424315421,-1.1498206591,-0.59712 10475|H,1.6967895862,-1.5818218387,-1.4908626973|C,-0.3393473453,-0.05 09110143,1.3667663226|H,-1.0487631383,0.3785392844,2.0748349701||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=4.838e-009|RMSF=7.538e -006|Dipole=0.306899,-0.378213,0.5847376|PG=C01 [X(C8H8O2S1)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 15:54:23 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0284752467,-1.3851218118,1.4621191255 C,0,1.412465966,0.3130756836,-0.3867476587 C,0,0.850380914,-1.9560866088,0.4688856078 H,0,-0.4075558703,-2.0259365473,2.2290978894 H,0,1.0401329809,-3.0237585066,0.4600959641 S,0,-1.5669463605,-0.2662894998,-0.5971563931 O,0,-0.5098004881,-0.9573851093,-1.3523378146 O,0,-2.1377290605,1.0294184209,-0.7695556114 C,0,0.5488822908,0.9047225731,0.6693073752 C,0,0.5702556192,2.2054772911,0.9962176948 H,0,1.2089750675,2.932739829,0.518028273 H,0,-0.0592226057,2.6348874276,1.7616176016 C,0,2.30178141,1.0092754669,-1.1078415603 H,0,2.4735336202,2.0693537391,-0.9793429536 H,0,2.919439965,0.5704423601,-1.8783392776 C,0,1.2424315421,-1.1498206591,-0.5971210475 H,0,1.6967895862,-1.5818218387,-1.4908626973 C,0,-0.3393473453,-0.0509110143,1.3667663226 H,0,-1.0487631383,0.3785392844,2.0748349701 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.41 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.3873 calculate D2E/DX2 analytically ! ! R4 R(2,9) 1.487 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.34 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4877 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0844 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.3929 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4716 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.4263 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.9177 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(9,18) 1.4794 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.08 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0917 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.0904 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 119.3799 calculate D2E/DX2 analytically ! ! A2 A(3,1,18) 119.7091 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 120.499 calculate D2E/DX2 analytically ! ! A4 A(9,2,13) 124.1184 calculate D2E/DX2 analytically ! ! A5 A(9,2,16) 115.1701 calculate D2E/DX2 analytically ! ! A6 A(13,2,16) 120.7075 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 120.4238 calculate D2E/DX2 analytically ! ! A8 A(1,3,16) 117.9556 calculate D2E/DX2 analytically ! ! A9 A(5,3,16) 120.9602 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 130.6992 calculate D2E/DX2 analytically ! ! A11 A(6,7,16) 120.094 calculate D2E/DX2 analytically ! ! A12 A(2,9,10) 123.3445 calculate D2E/DX2 analytically ! ! A13 A(2,9,18) 115.2454 calculate D2E/DX2 analytically ! ! A14 A(10,9,18) 121.4038 calculate D2E/DX2 analytically ! ! A15 A(9,10,11) 123.6913 calculate D2E/DX2 analytically ! ! A16 A(9,10,12) 123.2969 calculate D2E/DX2 analytically ! ! A17 A(11,10,12) 113.0095 calculate D2E/DX2 analytically ! ! A18 A(2,13,14) 123.4147 calculate D2E/DX2 analytically ! ! A19 A(2,13,15) 123.5079 calculate D2E/DX2 analytically ! ! A20 A(14,13,15) 113.0773 calculate D2E/DX2 analytically ! ! A21 A(2,16,3) 119.5473 calculate D2E/DX2 analytically ! ! A22 A(2,16,7) 93.5228 calculate D2E/DX2 analytically ! ! A23 A(2,16,17) 117.2137 calculate D2E/DX2 analytically ! ! A24 A(3,16,7) 95.8715 calculate D2E/DX2 analytically ! ! A25 A(3,16,17) 120.9724 calculate D2E/DX2 analytically ! ! A26 A(7,16,17) 95.6001 calculate D2E/DX2 analytically ! ! A27 A(1,18,9) 119.6347 calculate D2E/DX2 analytically ! ! A28 A(1,18,19) 120.4399 calculate D2E/DX2 analytically ! ! A29 A(9,18,19) 116.253 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,5) 0.6222 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,16) 171.3978 calculate D2E/DX2 analytically ! ! D3 D(18,1,3,5) -172.0496 calculate D2E/DX2 analytically ! ! D4 D(18,1,3,16) -1.274 calculate D2E/DX2 analytically ! ! D5 D(3,1,18,9) -28.1629 calculate D2E/DX2 analytically ! ! D6 D(3,1,18,19) 174.2356 calculate D2E/DX2 analytically ! ! D7 D(4,1,18,9) 159.2486 calculate D2E/DX2 analytically ! ! D8 D(4,1,18,19) 1.6472 calculate D2E/DX2 analytically ! ! D9 D(13,2,9,10) 0.5649 calculate D2E/DX2 analytically ! ! D10 D(13,2,9,18) -178.5278 calculate D2E/DX2 analytically ! ! D11 D(16,2,9,10) 179.8376 calculate D2E/DX2 analytically ! ! D12 D(16,2,9,18) 0.745 calculate D2E/DX2 analytically ! ! D13 D(9,2,13,14) 0.345 calculate D2E/DX2 analytically ! ! D14 D(9,2,13,15) -179.5315 calculate D2E/DX2 analytically ! ! D15 D(16,2,13,14) -178.8894 calculate D2E/DX2 analytically ! ! D16 D(16,2,13,15) 1.2341 calculate D2E/DX2 analytically ! ! D17 D(9,2,16,3) -29.3292 calculate D2E/DX2 analytically ! ! D18 D(9,2,16,7) 69.4549 calculate D2E/DX2 analytically ! ! D19 D(9,2,16,17) 167.5951 calculate D2E/DX2 analytically ! ! D20 D(13,2,16,3) 149.9705 calculate D2E/DX2 analytically ! ! D21 D(13,2,16,7) -111.2454 calculate D2E/DX2 analytically ! ! D22 D(13,2,16,17) -13.1052 calculate D2E/DX2 analytically ! ! D23 D(1,3,16,2) 30.4622 calculate D2E/DX2 analytically ! ! D24 D(1,3,16,7) -66.9668 calculate D2E/DX2 analytically ! ! D25 D(1,3,16,17) -167.1116 calculate D2E/DX2 analytically ! ! D26 D(5,3,16,2) -158.814 calculate D2E/DX2 analytically ! ! D27 D(5,3,16,7) 103.7569 calculate D2E/DX2 analytically ! ! D28 D(5,3,16,17) 3.6121 calculate D2E/DX2 analytically ! ! D29 D(8,6,7,16) 105.6937 calculate D2E/DX2 analytically ! ! D30 D(6,7,16,2) -55.9857 calculate D2E/DX2 analytically ! ! D31 D(6,7,16,3) 64.2138 calculate D2E/DX2 analytically ! ! D32 D(6,7,16,17) -173.7872 calculate D2E/DX2 analytically ! ! D33 D(2,9,10,11) 0.4243 calculate D2E/DX2 analytically ! ! D34 D(2,9,10,12) 179.8322 calculate D2E/DX2 analytically ! ! D35 D(18,9,10,11) 179.4628 calculate D2E/DX2 analytically ! ! D36 D(18,9,10,12) -1.1293 calculate D2E/DX2 analytically ! ! D37 D(2,9,18,1) 27.281 calculate D2E/DX2 analytically ! ! D38 D(2,9,18,19) -174.2071 calculate D2E/DX2 analytically ! ! D39 D(10,9,18,1) -151.8309 calculate D2E/DX2 analytically ! ! D40 D(10,9,18,19) 6.6809 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028475 -1.385122 1.462119 2 6 0 1.412466 0.313076 -0.386748 3 6 0 0.850381 -1.956087 0.468886 4 1 0 -0.407556 -2.025937 2.229098 5 1 0 1.040133 -3.023759 0.460096 6 16 0 -1.566946 -0.266289 -0.597156 7 8 0 -0.509800 -0.957385 -1.352338 8 8 0 -2.137729 1.029418 -0.769556 9 6 0 0.548882 0.904723 0.669307 10 6 0 0.570256 2.205477 0.996218 11 1 0 1.208975 2.932740 0.518028 12 1 0 -0.059223 2.634887 1.761618 13 6 0 2.301781 1.009275 -1.107842 14 1 0 2.473534 2.069354 -0.979343 15 1 0 2.919440 0.570442 -1.878339 16 6 0 1.242432 -1.149821 -0.597121 17 1 0 1.696790 -1.581822 -1.490863 18 6 0 -0.339347 -0.050911 1.366766 19 1 0 -1.048763 0.378539 2.074835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.866638 0.000000 3 C 1.409980 2.489407 0.000000 4 H 1.090423 3.952987 2.164632 0.000000 5 H 2.170860 3.462692 1.084438 2.494157 0.000000 6 S 2.835096 3.042505 3.136133 3.525373 3.939325 7 O 2.897217 2.498308 2.482811 3.738842 3.155489 8 O 3.937362 3.641919 4.401793 4.617425 5.295195 9 C 2.478459 1.486968 2.883626 3.454922 3.964601 10 C 3.661010 2.490601 4.204184 4.514529 5.277605 11 H 4.574802 2.778969 4.902207 5.489026 5.959172 12 H 4.032104 3.488861 4.855469 4.697143 5.909553 13 C 4.183988 1.339982 3.658689 5.261956 4.507277 14 H 4.885944 2.135778 4.575605 5.946946 5.483285 15 H 4.831208 2.135896 4.021669 5.889068 4.681704 16 C 2.401984 1.487694 1.392889 3.387853 2.161082 17 H 3.397362 2.211458 2.167278 4.296931 2.513288 18 C 1.387265 2.505224 2.418954 2.156153 3.400418 19 H 2.155543 3.481569 3.411202 2.493281 4.306565 6 7 8 9 10 6 S 0.000000 7 O 1.471553 0.000000 8 O 1.426315 2.633852 0.000000 9 C 2.729822 2.945387 3.050206 0.000000 10 C 3.635396 4.084842 3.440095 1.341376 0.000000 11 H 4.379859 4.646023 4.059672 2.138098 1.079601 12 H 4.031609 4.775370 3.647541 2.134573 1.080034 13 C 4.105474 3.439844 4.452426 2.498368 2.975928 14 H 4.682603 4.266211 4.731725 2.789031 2.746605 15 H 4.740170 3.790861 5.197597 3.495968 4.056487 16 C 2.945035 1.917733 4.025457 2.511175 3.774728 17 H 3.630607 2.297422 4.694933 3.488113 4.668863 18 C 2.326022 2.871285 2.994188 1.479404 2.460888 19 H 2.797116 3.717619 3.114490 2.191996 2.668771 11 12 13 14 15 11 H 0.000000 12 H 1.800987 0.000000 13 C 2.745431 4.055952 0.000000 14 H 2.141650 3.774592 1.081562 0.000000 15 H 3.774747 5.136502 1.080622 1.803819 0.000000 16 C 4.232254 4.645640 2.458608 3.467678 2.722716 17 H 4.965367 5.607392 2.688216 3.767767 2.505445 18 C 3.466963 2.729082 3.771371 4.232263 4.640742 19 H 3.747662 2.483627 4.664055 4.959176 5.604556 16 17 18 19 16 C 0.000000 17 H 1.091714 0.000000 18 C 2.750724 3.828261 0.000000 19 H 3.837292 4.908694 1.090440 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 -0.216503 -1.283494 1.585262 2 6 0 1.419723 -0.003078 -0.389810 3 6 0 0.395581 -2.055840 0.576858 4 1 0 -0.746403 -1.784942 2.395682 5 1 0 0.332463 -3.138199 0.599696 6 16 0 -1.619821 0.122282 -0.437672 7 8 0 -0.794030 -0.815457 -1.214965 8 8 0 -1.883961 1.510375 -0.632100 9 6 0 0.775368 0.800715 0.682476 10 6 0 1.114837 2.068753 0.958395 11 1 0 1.877375 2.614532 0.423419 12 1 0 0.644491 2.652737 1.735704 13 6 0 2.405235 0.447812 -1.177856 14 1 0 2.824277 1.441689 -1.097922 15 1 0 2.861643 -0.142712 -1.959340 16 6 0 0.904709 -1.391079 -0.536255 17 1 0 1.197348 -1.940125 -1.433335 18 6 0 -0.270387 0.096752 1.456729 19 1 0 -0.821501 0.697906 2.180571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954452 1.1017966 0.9364858 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 349.5590635142 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\xylylene_exo\optTS_xylylene_exo.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) = 0.953541704740E-02 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16840 -1.10720 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29770 0.32658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005660 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021851 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.339763 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863396 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.833276 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830052 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.610821 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.612416 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.930452 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841049 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838983 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.319887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838871 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843404 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.877205 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856832 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.345833 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 S 0.000000 7 O 0.000000 8 O 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.832243 Mulliken charges: 1 1 C -0.005660 2 C -0.021851 3 C -0.339763 4 H 0.136604 5 H 0.166724 6 S 1.169948 7 O -0.610821 8 O -0.612416 9 C 0.069548 10 C -0.358006 11 H 0.158951 12 H 0.161017 13 C -0.319887 14 H 0.161129 15 H 0.156596 16 C 0.122795 17 H 0.143168 18 C -0.345833 19 H 0.167757 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130944 2 C -0.021851 3 C -0.173039 6 S 1.169948 7 O -0.610821 8 O -0.612416 9 C 0.069548 10 C -0.038038 13 C -0.002162 16 C 0.265963 18 C -0.178076 APT charges: 1 1 C 0.316086 2 C -0.021255 3 C -0.749221 4 H 0.156111 5 H 0.217131 6 S 1.197346 7 O -0.518519 8 O -0.678085 9 C 0.124529 10 C -0.441862 11 H 0.158396 12 H 0.213615 13 C -0.384227 14 H 0.162698 15 H 0.211951 16 C 0.317503 17 H 0.142604 18 C -0.604909 19 H 0.180112 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472198 2 C -0.021255 3 C -0.532090 6 S 1.197346 7 O -0.518519 8 O -0.678085 9 C 0.124529 10 C -0.069851 13 C -0.009578 16 C 0.460107 18 C -0.424797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6165 Y= -1.0776 Z= 1.4833 Tot= 1.9343 N-N= 3.495590635142D+02 E-N=-6.274519486718D+02 KE=-3.453937563524D+01 Exact polarizability: 93.871 -11.231 130.077 -19.082 6.213 92.199 Approx polarizability: 69.778 -17.949 123.289 -17.785 5.500 75.213 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 --- -482.9477 -1.5556 -1.1422 -0.1149 0.0209 0.4923 Low frequencies --- 1.8011 53.3818 97.6429 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9074732 14.0276028 46.6145348 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 -- -482.9477 53.3818 97.6429 Red. masses -- 9.3133 4.0845 6.4755 Frc consts -- 1.2798 0.0069 0.0364 IR Inten -- 36.8343 0.2385 1.9969 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.05 0.04 -0.01 -0.03 0.07 -0.11 0.02 2 6 -0.02 0.04 -0.02 0.07 -0.04 0.02 -0.06 0.00 0.00 3 6 -0.07 0.02 0.07 -0.02 -0.01 -0.07 0.05 -0.06 -0.03 4 1 0.22 0.06 0.16 0.07 -0.02 -0.01 0.13 -0.16 0.03 5 1 0.28 0.01 0.07 -0.07 -0.01 -0.10 0.07 -0.07 -0.07 6 16 0.07 -0.02 0.13 -0.02 0.01 0.04 0.03 0.06 0.05 7 8 0.36 -0.13 0.14 0.00 0.09 -0.02 -0.10 -0.09 0.08 8 8 0.04 -0.01 -0.01 -0.13 0.00 0.14 0.41 0.12 -0.07 9 6 -0.01 0.02 0.00 -0.01 0.01 -0.07 -0.11 -0.02 -0.01 10 6 0.01 0.00 0.02 -0.15 0.08 -0.21 -0.32 0.06 -0.14 11 1 0.05 -0.01 0.06 -0.21 0.10 -0.28 -0.45 0.15 -0.24 12 1 -0.01 0.01 0.00 -0.21 0.12 -0.28 -0.38 0.05 -0.17 13 6 0.02 -0.02 0.01 0.25 -0.14 0.19 -0.07 0.05 0.02 14 1 0.11 -0.06 0.09 0.35 -0.19 0.28 -0.10 0.06 0.04 15 1 -0.03 -0.01 -0.03 0.32 -0.17 0.25 -0.04 0.07 0.01 16 6 -0.45 0.19 -0.24 -0.02 0.00 -0.06 -0.02 -0.01 -0.03 17 1 -0.31 0.08 -0.14 -0.06 0.03 -0.08 -0.03 0.03 -0.06 18 6 -0.24 0.05 -0.29 0.05 -0.01 -0.01 0.02 -0.11 0.07 19 1 -0.11 -0.02 -0.13 0.08 -0.02 0.03 0.04 -0.16 0.13 4 5 6 A A A Frequencies -- 146.6916 181.2627 222.2041 Red. masses -- 6.8137 10.3080 5.5535 Frc consts -- 0.0864 0.1995 0.1616 IR Inten -- 5.2128 0.3185 14.9439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.04 -0.12 0.16 -0.09 -0.03 -0.02 -0.09 2 6 -0.01 -0.07 0.03 0.01 0.07 -0.04 0.08 -0.05 -0.04 3 6 -0.08 -0.05 0.10 -0.03 0.12 -0.01 0.22 -0.05 0.09 4 1 -0.18 0.04 0.03 -0.20 0.18 -0.12 -0.07 0.00 -0.10 5 1 -0.10 -0.04 0.13 -0.04 0.12 0.03 0.38 -0.06 0.21 6 16 0.14 0.01 -0.08 -0.14 -0.21 -0.03 -0.05 0.10 0.05 7 8 0.25 0.14 -0.13 -0.14 -0.14 -0.12 -0.04 0.03 0.16 8 8 0.00 0.03 0.33 0.39 -0.03 0.39 -0.05 0.11 0.04 9 6 -0.04 -0.04 -0.01 -0.02 0.10 -0.08 -0.06 -0.05 -0.12 10 6 -0.14 0.02 -0.13 0.12 0.04 0.03 -0.03 -0.10 0.01 11 1 -0.16 0.01 -0.17 0.23 -0.02 0.13 0.11 -0.12 0.20 12 1 -0.21 0.07 -0.21 0.11 0.05 0.02 -0.15 -0.11 -0.04 13 6 -0.20 0.00 -0.17 0.11 0.03 0.06 0.06 0.00 -0.04 14 1 -0.32 0.06 -0.32 0.13 0.02 0.09 -0.07 0.06 -0.13 15 1 -0.24 -0.01 -0.18 0.18 0.00 0.12 0.17 -0.02 0.03 16 6 0.04 -0.09 0.12 0.04 0.06 0.00 0.22 -0.10 0.07 17 1 0.12 -0.16 0.19 0.07 0.04 0.02 0.19 -0.12 0.08 18 6 -0.06 -0.01 0.00 -0.11 0.14 -0.15 -0.22 -0.03 -0.28 19 1 -0.07 0.03 -0.04 -0.18 0.20 -0.24 -0.30 -0.02 -0.34 7 8 9 A A A Frequencies -- 252.8118 296.5986 327.8891 Red. masses -- 4.6271 11.4191 3.0641 Frc consts -- 0.1742 0.5919 0.1941 IR Inten -- 13.9204 40.5792 16.0818 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.16 0.13 -0.01 0.11 -0.02 0.04 -0.03 2 6 -0.13 0.01 -0.05 0.03 -0.01 0.02 0.01 0.05 -0.02 3 6 0.18 0.01 0.12 0.07 0.00 0.07 -0.02 0.03 -0.03 4 1 0.47 -0.01 0.30 0.29 -0.01 0.22 -0.05 0.05 -0.04 5 1 0.38 0.01 0.24 0.13 0.00 0.10 -0.06 0.03 -0.04 6 16 -0.01 0.05 -0.17 -0.27 -0.12 0.13 0.09 0.00 0.06 7 8 -0.04 -0.03 -0.08 0.21 0.50 -0.21 -0.08 -0.03 -0.07 8 8 -0.02 0.07 0.10 0.20 -0.04 -0.21 -0.02 -0.03 -0.01 9 6 -0.10 0.01 -0.03 -0.02 -0.02 -0.01 0.02 0.06 -0.02 10 6 0.00 -0.04 0.10 -0.04 -0.03 0.06 -0.16 0.06 0.19 11 1 -0.01 -0.02 0.12 -0.01 -0.01 0.12 -0.20 0.27 0.37 12 1 0.07 -0.11 0.20 -0.10 -0.06 0.04 -0.32 -0.15 0.26 13 6 0.00 -0.11 0.05 0.00 -0.15 -0.10 0.04 -0.19 -0.12 14 1 0.11 -0.16 0.08 0.05 -0.16 -0.27 0.21 -0.25 -0.31 15 1 0.02 -0.18 0.11 -0.11 -0.27 -0.07 -0.10 -0.40 -0.06 16 6 -0.13 0.00 -0.03 0.01 0.00 0.05 0.03 0.03 0.01 17 1 -0.21 -0.01 -0.05 -0.11 0.00 0.01 0.04 0.03 0.02 18 6 -0.02 -0.02 0.03 -0.03 -0.02 -0.01 0.01 0.03 -0.04 19 1 -0.10 -0.04 -0.03 -0.02 -0.02 0.00 0.01 0.03 -0.04 10 11 12 A A A Frequencies -- 335.0507 401.4715 427.4796 Red. masses -- 7.3134 2.5836 3.0200 Frc consts -- 0.4837 0.2454 0.3252 IR Inten -- 72.2399 0.0324 2.6836 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 2 6 -0.15 -0.04 -0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 3 6 -0.01 0.02 0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 4 1 0.19 0.06 0.16 -0.27 -0.14 -0.28 0.11 0.02 0.05 5 1 0.00 0.02 0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 6 16 0.21 -0.01 0.19 0.02 0.00 0.02 0.00 0.01 0.00 7 8 -0.16 0.08 -0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 8 8 -0.01 -0.08 -0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 9 6 -0.16 0.00 -0.11 -0.06 0.07 0.11 0.17 -0.04 0.16 10 6 0.08 -0.08 -0.06 0.10 0.07 -0.07 -0.01 0.05 -0.04 11 1 0.17 -0.21 -0.08 0.07 -0.10 -0.30 0.17 -0.05 0.12 12 1 0.24 -0.02 -0.02 0.32 0.24 -0.07 -0.36 0.24 -0.39 13 6 -0.03 0.11 0.16 -0.06 -0.13 0.02 -0.06 0.02 -0.01 14 1 -0.21 0.19 0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 15 1 0.26 0.23 0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 16 6 0.01 -0.09 -0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 17 1 -0.01 -0.11 0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 18 6 -0.15 0.03 -0.06 -0.04 -0.03 0.05 -0.05 0.00 -0.10 19 1 -0.15 0.05 -0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 13 14 15 A A A Frequencies -- 455.3087 490.9888 550.0983 Red. masses -- 2.7443 3.6161 3.3724 Frc consts -- 0.3352 0.5136 0.6013 IR Inten -- 7.1815 3.2520 3.2726 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.02 0.00 -0.05 0.15 0.04 0.17 -0.09 2 6 -0.02 0.00 0.13 0.12 0.12 0.01 -0.07 -0.10 0.01 3 6 -0.11 -0.10 -0.12 -0.06 0.17 -0.05 0.06 0.12 -0.10 4 1 0.42 0.03 0.17 0.21 -0.17 0.21 0.08 0.03 -0.13 5 1 -0.42 -0.08 -0.26 -0.19 0.16 -0.26 0.00 0.13 0.07 6 16 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 7 8 0.02 -0.01 0.05 -0.03 -0.03 0.01 0.06 0.02 0.08 8 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 9 6 -0.09 0.13 -0.01 -0.12 -0.11 0.04 -0.06 -0.06 0.01 10 6 0.07 0.09 0.01 0.01 -0.14 -0.08 -0.05 -0.07 0.02 11 1 0.26 -0.07 0.12 0.18 -0.39 -0.10 0.23 -0.20 0.29 12 1 0.04 0.21 -0.10 0.04 0.09 -0.24 -0.34 0.04 -0.24 13 6 -0.08 -0.06 0.03 0.10 -0.01 -0.12 -0.07 -0.06 0.04 14 1 -0.22 0.02 -0.24 0.23 -0.06 -0.32 0.15 -0.18 0.31 15 1 0.01 -0.21 0.20 -0.06 -0.19 -0.08 -0.31 0.09 -0.21 16 6 0.08 -0.04 0.03 0.07 0.17 0.01 0.08 -0.10 -0.17 17 1 0.16 0.07 -0.01 0.09 0.14 0.03 0.10 -0.10 -0.16 18 6 -0.05 0.00 -0.08 -0.16 -0.06 0.09 -0.06 0.14 0.14 19 1 -0.08 -0.10 -0.02 -0.16 -0.03 0.05 -0.02 0.13 0.17 16 17 18 A A A Frequencies -- 596.8056 603.7302 720.9632 Red. masses -- 1.1847 1.4054 3.5496 Frc consts -- 0.2486 0.3018 1.0871 IR Inten -- 5.4488 5.3338 5.5850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.05 0.03 -0.02 0.02 -0.07 2 6 0.00 0.01 -0.01 -0.05 0.06 -0.07 0.24 -0.09 0.20 3 6 0.02 -0.02 0.02 -0.04 -0.05 0.02 0.04 -0.05 0.02 4 1 -0.11 -0.02 -0.05 0.01 0.00 0.07 -0.06 0.02 -0.09 5 1 0.13 -0.02 0.04 -0.03 -0.05 -0.02 0.10 -0.05 0.05 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.02 -0.04 -0.04 0.05 -0.06 -0.22 0.08 -0.20 10 6 0.01 0.00 0.00 0.02 0.02 0.00 0.01 -0.03 0.01 11 1 0.43 -0.19 0.42 0.21 -0.07 0.18 -0.03 -0.02 -0.03 12 1 -0.39 0.18 -0.36 -0.12 0.09 -0.13 0.30 -0.17 0.30 13 6 0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.03 -0.03 14 1 -0.20 0.12 -0.20 0.48 -0.21 0.43 0.06 0.00 0.00 15 1 0.24 -0.09 0.20 -0.37 0.21 -0.38 -0.30 0.16 -0.31 16 6 -0.05 0.02 0.00 0.02 0.00 0.07 -0.07 0.03 0.02 17 1 -0.08 0.02 -0.01 0.13 -0.04 0.13 -0.32 0.15 -0.14 18 6 0.06 -0.02 0.04 0.03 -0.05 -0.03 0.02 0.03 0.07 19 1 0.15 -0.03 0.12 0.08 -0.05 0.02 0.27 -0.03 0.31 19 20 21 A A A Frequencies -- 779.2962 823.6071 840.7434 Red. masses -- 1.4035 5.1091 2.8418 Frc consts -- 0.5022 2.0419 1.1835 IR Inten -- 112.2639 0.7763 1.6327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 -0.04 -0.03 0.01 2 6 0.01 0.00 0.02 0.02 -0.14 0.10 0.09 -0.04 -0.10 3 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 -0.06 -0.05 -0.02 4 1 0.35 0.04 0.23 -0.13 -0.26 0.14 0.22 -0.12 0.13 5 1 0.44 -0.01 0.22 0.25 0.26 -0.07 0.30 -0.07 0.31 6 16 -0.03 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 7 8 0.02 -0.07 -0.08 0.00 0.01 0.03 -0.03 0.04 0.03 8 8 -0.02 0.06 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 9 6 0.01 -0.02 0.01 0.00 0.12 -0.12 -0.04 0.10 0.09 10 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 0.15 0.07 11 1 -0.05 0.02 -0.03 0.07 0.26 0.17 0.05 -0.04 -0.09 12 1 0.00 -0.02 0.01 0.03 -0.04 0.11 0.21 0.39 -0.01 13 6 0.00 0.00 0.01 -0.10 -0.08 0.06 0.12 0.01 -0.12 14 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 -0.01 0.07 0.04 15 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 0.29 0.25 -0.18 16 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 -0.01 -0.15 -0.07 17 1 0.49 -0.12 0.21 0.19 -0.15 -0.06 -0.17 -0.21 -0.08 18 6 0.00 0.02 0.00 0.09 -0.17 -0.09 -0.12 -0.01 0.11 19 1 0.37 -0.02 0.33 -0.05 -0.03 -0.30 -0.28 -0.10 0.06 22 23 24 A A A Frequencies -- 856.0682 916.7958 947.1550 Red. masses -- 2.6358 1.4185 1.5576 Frc consts -- 1.1381 0.7025 0.8233 IR Inten -- 6.6266 2.7867 7.9048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.04 -0.07 -0.02 -0.03 -0.02 0.00 0.04 2 6 -0.01 0.03 0.05 -0.02 -0.01 -0.02 0.00 0.04 0.00 3 6 -0.09 -0.02 -0.07 0.08 0.04 0.05 -0.02 0.01 0.02 4 1 0.38 0.10 0.27 0.28 -0.01 0.21 -0.06 0.08 0.06 5 1 0.68 -0.04 0.28 -0.35 0.05 -0.21 -0.06 0.01 0.19 6 16 0.05 -0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 7 8 -0.10 0.14 0.13 -0.02 0.03 0.02 0.01 -0.01 0.00 8 8 0.04 -0.14 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 9 6 0.03 -0.04 -0.03 0.03 0.00 0.03 0.00 0.00 0.01 10 6 0.00 -0.05 -0.03 0.01 0.02 0.01 -0.02 0.00 0.03 11 1 -0.05 0.04 0.01 -0.05 0.03 -0.06 0.01 -0.14 -0.09 12 1 -0.06 -0.16 0.02 0.01 0.07 -0.02 0.08 0.14 -0.03 13 6 -0.03 0.01 0.03 -0.01 -0.03 -0.01 0.01 0.13 0.06 14 1 0.02 -0.01 -0.08 -0.09 0.00 0.12 0.42 -0.06 -0.45 15 1 -0.09 -0.11 0.08 0.09 0.07 -0.01 -0.36 -0.39 0.17 16 6 -0.02 0.06 0.04 0.03 0.00 0.01 0.03 -0.12 -0.07 17 1 -0.06 0.17 -0.04 -0.26 0.03 -0.10 -0.29 -0.09 -0.18 18 6 0.03 0.00 -0.05 -0.07 -0.01 -0.06 0.03 -0.02 -0.05 19 1 0.03 0.06 -0.10 0.56 -0.07 0.48 0.18 0.02 0.04 25 26 27 A A A Frequencies -- 949.8968 980.5224 989.3903 Red. masses -- 1.5538 1.5749 1.5624 Frc consts -- 0.8260 0.8921 0.9011 IR Inten -- 4.4780 2.6614 47.8471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.01 0.12 0.00 0.07 0.05 0.00 0.05 2 6 -0.01 0.01 -0.01 0.02 0.00 0.00 -0.03 0.01 -0.01 3 6 0.02 -0.03 0.00 -0.03 0.00 -0.01 -0.10 0.01 -0.05 4 1 0.23 -0.15 0.10 -0.53 -0.09 -0.39 -0.24 -0.01 -0.14 5 1 -0.06 -0.03 -0.04 0.05 0.00 0.08 0.39 -0.01 0.15 6 16 0.00 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 0.01 7 8 0.01 -0.02 -0.01 -0.04 0.04 0.03 0.04 -0.04 -0.02 8 8 0.00 0.02 0.00 0.01 -0.05 0.01 -0.01 0.05 0.00 9 6 0.03 0.02 -0.02 0.01 0.01 0.01 0.01 0.00 0.01 10 6 0.11 0.03 -0.10 0.04 0.01 -0.02 0.01 -0.01 0.00 11 1 -0.05 0.56 0.33 -0.07 0.21 0.04 -0.03 0.05 0.00 12 1 -0.30 -0.45 0.08 -0.11 -0.11 -0.01 -0.07 -0.02 -0.03 13 6 0.01 0.05 0.01 0.02 0.02 0.00 -0.02 -0.04 -0.02 14 1 0.15 -0.02 -0.13 0.03 0.02 -0.11 -0.07 -0.02 0.20 15 1 -0.10 -0.12 0.06 -0.03 -0.03 0.00 0.11 0.08 -0.01 16 6 0.01 -0.03 0.00 -0.04 -0.02 -0.03 0.12 0.01 0.06 17 1 -0.16 0.02 -0.09 0.31 -0.15 0.18 -0.63 0.27 -0.35 18 6 -0.08 0.01 0.10 -0.11 0.00 -0.03 -0.03 0.00 -0.02 19 1 -0.19 -0.03 0.02 0.31 -0.12 0.39 0.16 -0.01 0.14 28 29 30 A A A Frequencies -- 1028.5542 1039.6129 1138.6405 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0602 102.9005 7.8781 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 0.05 0.02 -0.11 2 6 0.02 -0.01 0.02 -0.04 0.02 -0.03 0.01 -0.02 -0.01 3 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.12 0.02 4 1 0.03 0.01 0.02 0.02 0.00 0.01 0.11 -0.05 -0.10 5 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.08 0.12 0.23 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 9 6 -0.04 0.02 -0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 10 6 0.11 -0.05 0.11 0.04 -0.02 0.03 0.01 -0.01 -0.02 11 1 -0.45 0.20 -0.43 -0.15 0.07 -0.15 0.00 0.02 0.02 12 1 -0.44 0.22 -0.43 -0.16 0.07 -0.15 -0.06 -0.09 0.01 13 6 -0.04 0.02 -0.04 0.11 -0.06 0.11 0.00 0.00 0.00 14 1 0.16 -0.08 0.14 -0.45 0.22 -0.42 0.00 0.00 0.01 15 1 0.14 -0.08 0.14 -0.44 0.23 -0.43 -0.02 -0.03 0.01 16 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.06 17 1 0.04 -0.01 0.02 -0.06 0.01 -0.02 -0.33 -0.47 0.25 18 6 0.01 0.00 0.01 0.00 0.00 0.00 0.06 -0.05 -0.04 19 1 -0.06 0.01 -0.06 -0.03 0.01 -0.03 -0.27 -0.59 0.16 31 32 33 A A A Frequencies -- 1146.1801 1168.0416 1182.6727 Red. masses -- 1.4811 9.6123 1.0942 Frc consts -- 1.1464 7.7267 0.9017 IR Inten -- 32.0014 180.9527 7.8189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 2 6 0.00 0.09 0.04 -0.01 -0.04 -0.03 0.00 -0.03 -0.01 3 6 0.00 -0.02 0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 4 1 -0.14 0.44 0.20 -0.02 -0.03 0.00 -0.21 0.62 0.26 5 1 -0.28 0.01 0.47 0.31 -0.05 -0.52 0.28 -0.05 -0.56 6 16 -0.01 0.03 0.00 -0.12 0.32 0.03 0.01 -0.01 0.00 7 8 0.00 -0.01 -0.01 0.12 -0.15 -0.13 -0.01 0.01 0.01 8 8 0.01 -0.04 0.01 0.10 -0.49 0.07 0.00 0.02 0.00 9 6 -0.06 0.00 0.06 0.01 0.00 -0.02 -0.04 0.00 0.04 10 6 0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 -0.01 11 1 -0.01 0.08 0.05 -0.03 0.00 -0.03 -0.01 0.04 0.03 12 1 -0.11 -0.18 0.02 0.00 0.10 -0.06 -0.03 -0.05 0.01 13 6 0.02 -0.04 -0.04 -0.01 0.01 0.02 0.00 0.01 0.00 14 1 -0.07 0.02 0.07 0.01 -0.01 0.00 0.03 0.00 -0.03 15 1 0.15 0.16 -0.08 -0.09 -0.07 0.02 0.00 -0.01 0.00 16 6 0.02 -0.04 -0.08 0.09 0.00 0.03 0.02 0.00 -0.03 17 1 0.20 0.34 -0.24 -0.24 -0.10 -0.03 -0.07 -0.20 0.07 18 6 0.05 -0.04 -0.03 -0.01 0.05 0.04 0.01 0.02 0.00 19 1 -0.07 -0.23 0.05 -0.02 0.24 -0.15 -0.09 -0.17 0.09 34 35 36 A A A Frequencies -- 1243.9621 1305.8686 1328.8581 Red. masses -- 1.3948 1.3362 1.2508 Frc consts -- 1.2716 1.3425 1.3014 IR Inten -- 0.6715 15.7704 19.1459 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.02 0.01 -0.03 2 6 0.01 0.11 0.06 0.02 -0.04 -0.04 -0.02 -0.08 -0.02 3 6 0.00 -0.02 -0.01 0.02 -0.01 -0.05 -0.01 0.04 0.01 4 1 0.02 -0.04 -0.02 -0.13 0.39 0.15 0.02 0.01 -0.03 5 1 -0.02 -0.02 0.02 -0.19 0.01 0.40 0.02 0.03 -0.02 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.08 0.00 0.08 0.03 -0.02 -0.04 -0.06 -0.03 0.05 10 6 0.02 -0.02 -0.03 -0.01 0.00 0.01 0.00 -0.03 -0.02 11 1 -0.01 0.08 0.06 -0.06 0.26 0.19 -0.10 0.41 0.31 12 1 -0.08 -0.13 0.02 0.24 0.31 -0.09 0.25 0.32 -0.11 13 6 0.01 -0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 0.02 14 1 -0.07 0.02 0.08 -0.19 0.07 0.23 0.32 -0.12 -0.40 15 1 0.11 0.11 -0.05 -0.24 -0.30 0.09 0.25 0.34 -0.09 16 6 0.01 -0.02 -0.04 0.02 0.09 0.00 -0.01 0.01 0.04 17 1 -0.25 -0.55 0.21 -0.07 -0.14 0.10 0.06 0.16 -0.04 18 6 0.03 -0.01 -0.02 -0.05 -0.05 0.05 0.02 -0.03 -0.02 19 1 0.30 0.56 -0.27 0.05 0.17 -0.06 0.08 0.11 -0.08 37 38 39 A A A Frequencies -- 1344.5254 1371.1450 1433.9827 Red. masses -- 1.3759 2.4262 4.2663 Frc consts -- 1.4655 2.6874 5.1688 IR Inten -- 4.7686 26.3445 10.2526 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 -0.02 0.00 0.04 -0.11 -0.02 0.18 2 6 -0.03 -0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 3 6 0.02 0.00 -0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 4 1 -0.09 0.26 0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 5 1 -0.13 0.02 0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.05 0.03 -0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 10 6 0.01 0.05 0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 11 1 0.10 -0.34 -0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 12 1 -0.23 -0.27 0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 13 6 -0.04 -0.01 0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 14 1 0.29 -0.12 -0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 15 1 0.23 0.33 -0.07 0.26 0.36 -0.07 0.00 0.01 0.00 16 6 0.02 0.08 0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 17 1 -0.08 -0.13 0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 18 6 -0.05 -0.03 0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 19 1 0.05 0.13 -0.03 -0.22 -0.33 0.18 -0.17 -0.31 0.20 40 41 42 A A A Frequencies -- 1491.2386 1600.3239 1761.1719 Red. masses -- 9.6990 8.6312 9.9171 Frc consts -- 12.7079 13.0238 18.1234 IR Inten -- 233.2906 50.8552 3.2578 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.41 -0.25 -0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 -0.03 -0.01 0.01 0.01 -0.03 -0.02 0.17 0.01 -0.17 3 6 -0.26 0.06 0.51 -0.13 -0.21 0.28 -0.01 0.00 0.02 4 1 -0.06 -0.01 -0.09 0.18 -0.20 -0.21 0.00 0.00 0.03 5 1 -0.07 0.00 -0.07 0.13 -0.15 -0.28 0.01 -0.01 0.00 6 16 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.02 -0.07 0.02 -0.01 -0.03 0.15 0.63 0.15 10 6 -0.01 0.01 0.02 0.02 0.06 0.01 -0.13 -0.49 -0.11 11 1 0.01 -0.07 -0.01 0.05 0.00 -0.04 -0.19 -0.14 0.14 12 1 0.01 0.05 -0.01 -0.03 0.00 0.03 0.11 -0.15 -0.19 13 6 -0.02 -0.02 0.02 -0.04 -0.02 0.03 -0.12 -0.05 0.10 14 1 0.02 -0.03 -0.03 -0.01 -0.04 -0.03 -0.03 -0.08 -0.01 15 1 0.00 0.02 -0.01 0.00 0.02 0.02 -0.06 0.02 0.07 16 6 0.21 0.11 -0.22 0.16 0.22 -0.26 0.01 -0.01 -0.01 17 1 0.09 0.15 -0.24 0.00 -0.16 -0.07 0.04 0.02 -0.04 18 6 0.00 0.22 0.10 -0.05 -0.43 0.05 -0.04 -0.05 0.03 19 1 -0.07 0.28 -0.12 0.13 -0.02 -0.12 0.06 0.12 -0.03 43 44 45 A A A Frequencies -- 1767.6428 2723.0424 2728.1456 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0449 4.7818 4.8015 IR Inten -- 3.6729 37.0296 40.8744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.48 0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.03 5 1 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.05 0.17 0.03 0.01 0.00 -0.01 -0.06 0.00 0.06 11 1 0.07 0.05 -0.05 -0.05 -0.04 0.04 0.50 0.40 -0.33 12 1 -0.07 0.02 0.08 -0.03 0.04 0.05 0.26 -0.40 -0.47 13 6 -0.39 -0.18 0.31 0.00 -0.08 -0.04 0.00 -0.01 0.00 14 1 -0.09 -0.27 -0.03 0.31 0.65 0.02 0.03 0.07 0.00 15 1 -0.11 0.17 0.20 -0.30 0.32 0.48 -0.03 0.04 0.05 16 6 -0.03 -0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 1 0.07 0.09 -0.03 0.04 -0.08 -0.13 0.00 0.00 0.00 18 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 1 -0.04 -0.01 0.03 0.01 -0.01 -0.01 -0.06 0.07 0.08 46 47 48 A A A Frequencies -- 2736.1187 2743.3569 2753.0416 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1700 23.7480 127.2445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 1 -0.02 -0.02 0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 5 1 0.01 0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 11 1 0.01 0.01 -0.01 0.05 0.04 -0.03 -0.07 -0.06 0.05 12 1 0.01 -0.01 -0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 15 1 0.04 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.03 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.26 -0.48 -0.80 -0.03 0.05 0.09 0.01 -0.02 -0.03 18 6 0.00 0.00 0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 19 1 0.05 -0.06 -0.07 0.28 -0.30 -0.36 -0.41 0.44 0.53 49 50 51 A A A Frequencies -- 2771.0444 2779.5130 2788.2678 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3808 220.5120 122.7490 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 1 0.10 0.10 -0.16 -0.01 -0.01 0.01 -0.02 -0.02 0.04 5 1 0.05 0.94 -0.03 -0.01 -0.13 0.00 0.00 -0.08 0.00 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.05 -0.01 11 1 0.02 0.02 -0.01 -0.22 -0.16 0.15 0.42 0.30 -0.30 12 1 -0.01 0.01 0.01 0.15 -0.18 -0.24 -0.28 0.35 0.47 13 6 -0.01 0.00 0.01 -0.04 -0.02 0.04 -0.02 -0.01 0.02 14 1 0.04 0.11 0.01 0.23 0.54 0.04 0.12 0.28 0.02 15 1 0.05 -0.07 -0.09 0.28 -0.35 -0.47 0.14 -0.18 -0.24 16 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 0.07 0.11 0.01 -0.02 -0.04 0.01 -0.02 -0.03 18 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 0.04 0.05 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 16 and mass 31.97207 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.143621637.998561927.14212 X 0.99025 0.11588 -0.07727 Y -0.11436 0.99316 0.02373 Z 0.07949 -0.01466 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05288 0.04494 Rotational constants (GHZ): 1.29545 1.10180 0.93649 1 imaginary frequencies ignored. Zero-point vibrational energy 344637.0 (Joules/Mol) 82.37022 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.80 140.49 211.06 260.80 319.70 (Kelvin) 363.74 426.74 471.76 482.06 577.63 615.05 655.09 706.42 791.47 858.67 868.63 1037.30 1121.23 1184.99 1209.64 1231.69 1319.06 1362.74 1366.69 1410.75 1423.51 1479.86 1495.77 1638.25 1649.10 1680.55 1701.60 1789.78 1878.85 1911.93 1934.47 1972.77 2063.18 2145.56 2302.51 2533.93 2543.24 3917.85 3925.19 3936.66 3947.07 3961.01 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095520 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.800 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.670 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.270 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115857D-43 -43.936079 -101.166562 Total V=0 0.276463D+17 16.441638 37.858270 Vib (Bot) 0.180280D-57 -57.744052 -132.960592 Vib (Bot) 1 0.387123D+01 0.587849 1.353571 Vib (Bot) 2 0.210277D+01 0.322791 0.743254 Vib (Bot) 3 0.138359D+01 0.141007 0.324680 Vib (Bot) 4 0.110758D+01 0.044375 0.102178 Vib (Bot) 5 0.889364D+00 -0.050921 -0.117249 Vib (Bot) 6 0.770971D+00 -0.112962 -0.260105 Vib (Bot) 7 0.642415D+00 -0.192185 -0.442521 Vib (Bot) 8 0.570584D+00 -0.243680 -0.561095 Vib (Bot) 9 0.555924D+00 -0.254984 -0.587123 Vib (Bot) 10 0.443479D+00 -0.353127 -0.813105 Vib (Bot) 11 0.408396D+00 -0.388919 -0.895519 Vib (Bot) 12 0.375012D+00 -0.425954 -0.980796 Vib (Bot) 13 0.337407D+00 -0.471846 -1.086467 Vib (Bot) 14 0.285254D+00 -0.544768 -1.254375 Vib (Bot) 15 0.251020D+00 -0.600292 -1.382223 Vib (Bot) 16 0.246379D+00 -0.608396 -1.400883 Vib (V=0) 0.430195D+03 2.633666 6.064239 Vib (V=0) 1 0.440338D+01 0.643786 1.482373 Vib (V=0) 2 0.266139D+01 0.425109 0.978850 Vib (V=0) 3 0.197116D+01 0.294722 0.678623 Vib (V=0) 4 0.171521D+01 0.234317 0.539535 Vib (V=0) 5 0.152028D+01 0.181923 0.418893 Vib (V=0) 6 0.141891D+01 0.151955 0.349889 Vib (V=0) 7 0.131406D+01 0.118616 0.273123 Vib (V=0) 8 0.125866D+01 0.099909 0.230048 Vib (V=0) 9 0.124770D+01 0.096109 0.221300 Vib (V=0) 10 0.116834D+01 0.067568 0.155581 Vib (V=0) 11 0.114559D+01 0.059029 0.135920 Vib (V=0) 12 0.112501D+01 0.051155 0.117790 Vib (V=0) 13 0.110319D+01 0.042652 0.098210 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025090 0.057772 Vib (V=0) 16 0.105741D+01 0.024242 0.055820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750685D+06 5.875458 13.528742 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005241 0.000000180 0.000008184 2 6 0.000022217 -0.000001761 0.000009754 3 6 0.000017936 -0.000000954 0.000000297 4 1 -0.000001910 -0.000000546 -0.000000755 5 1 -0.000000227 -0.000000619 0.000000602 6 16 0.000008152 -0.000016113 0.000011247 7 8 -0.000002682 0.000003050 -0.000017980 8 8 0.000004496 -0.000002336 0.000001955 9 6 -0.000007757 -0.000001436 -0.000005568 10 6 0.000004144 0.000001698 0.000005159 11 1 0.000000308 0.000000892 0.000000575 12 1 0.000000121 0.000000429 0.000000829 13 6 -0.000000769 0.000001008 -0.000004525 14 1 0.000001641 -0.000000178 0.000000400 15 1 0.000000072 0.000000056 -0.000000197 16 6 -0.000029309 0.000008484 -0.000009711 17 1 -0.000000438 -0.000002477 0.000002127 18 6 -0.000010460 0.000008586 -0.000003374 19 1 -0.000000296 0.000002039 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029309 RMS 0.000007538 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047277 RMS 0.000007636 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07500 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02070 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05447 0.07220 0.07905 0.08496 0.08532 Eigenvalues --- 0.08610 0.10139 0.10340 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14736 0.15127 0.16089 Eigenvalues --- 0.18494 0.22372 0.25906 0.26453 0.26828 Eigenvalues --- 0.26897 0.27045 0.27599 0.27924 0.28068 Eigenvalues --- 0.28532 0.36634 0.37091 0.39173 0.44802 Eigenvalues --- 0.50192 0.53857 0.62496 0.75611 0.76645 Eigenvalues --- 0.81661 Eigenvectors required to have negative eigenvalues: R11 R9 D37 D5 R1 1 -0.76454 0.23259 0.18917 -0.18348 -0.16939 D7 R8 R3 D23 D39 1 -0.16462 0.16231 0.15565 0.15022 0.14114 Angle between quadratic step and forces= 67.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022871 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66448 0.00002 0.00000 0.00006 0.00006 2.66454 R2 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R3 2.62155 0.00001 0.00000 -0.00003 -0.00003 2.62153 R4 2.80996 0.00001 0.00000 0.00001 0.00001 2.80997 R5 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R6 2.81133 0.00001 0.00000 -0.00001 -0.00001 2.81132 R7 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R8 2.63218 0.00000 0.00000 -0.00004 -0.00004 2.63214 R9 2.78083 -0.00001 0.00000 -0.00004 -0.00004 2.78079 R10 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R11 3.62399 -0.00001 0.00000 0.00026 0.00026 3.62425 R12 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R19 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 A1 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A2 2.08932 0.00000 0.00000 -0.00002 -0.00002 2.08930 A3 2.10310 0.00000 0.00000 0.00003 0.00003 2.10313 A4 2.16627 0.00000 0.00000 0.00002 0.00002 2.16630 A5 2.01010 0.00000 0.00000 -0.00003 -0.00003 2.01007 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A7 2.10179 0.00000 0.00000 -0.00004 -0.00004 2.10176 A8 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A9 2.11115 0.00000 0.00000 0.00002 0.00002 2.11117 A10 2.28113 0.00000 0.00000 -0.00005 -0.00005 2.28108 A11 2.09604 -0.00005 0.00000 -0.00021 -0.00021 2.09583 A12 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A13 2.01141 0.00000 0.00000 0.00002 0.00002 2.01144 A14 2.11890 0.00000 0.00000 -0.00003 -0.00003 2.11887 A15 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A16 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A17 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A18 2.15399 0.00000 0.00000 0.00001 0.00001 2.15400 A19 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A20 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A21 2.08649 0.00000 0.00000 -0.00003 -0.00003 2.08647 A22 1.63228 0.00002 0.00000 0.00007 0.00007 1.63235 A23 2.04577 0.00000 0.00000 0.00003 0.00003 2.04579 A24 1.67327 -0.00001 0.00000 0.00012 0.00012 1.67340 A25 2.11137 0.00001 0.00000 -0.00002 -0.00002 2.11134 A26 1.66854 0.00000 0.00000 -0.00013 -0.00013 1.66841 A27 2.08802 -0.00001 0.00000 -0.00004 -0.00004 2.08798 A28 2.10207 0.00000 0.00000 0.00005 0.00005 2.10212 A29 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 D1 0.01086 0.00000 0.00000 -0.00006 -0.00006 0.01080 D2 2.99146 0.00000 0.00000 -0.00015 -0.00015 2.99131 D3 -3.00283 0.00000 0.00000 -0.00001 -0.00001 -3.00284 D4 -0.02224 -0.00001 0.00000 -0.00009 -0.00009 -0.02233 D5 -0.49154 0.00000 0.00000 -0.00002 -0.00002 -0.49156 D6 3.04099 0.00000 0.00000 -0.00004 -0.00004 3.04095 D7 2.77941 0.00000 0.00000 0.00003 0.00003 2.77944 D8 0.02875 0.00000 0.00000 0.00002 0.00002 0.02877 D9 0.00986 -0.00001 0.00000 -0.00034 -0.00034 0.00952 D10 -3.11590 -0.00001 0.00000 -0.00012 -0.00012 -3.11602 D11 3.13876 0.00000 0.00000 -0.00028 -0.00028 3.13848 D12 0.01300 0.00000 0.00000 -0.00006 -0.00006 0.01294 D13 0.00602 0.00000 0.00000 0.00010 0.00010 0.00612 D14 -3.13342 0.00000 0.00000 0.00005 0.00005 -3.13336 D15 -3.12221 0.00000 0.00000 0.00003 0.00003 -3.12218 D16 0.02154 0.00000 0.00000 -0.00001 -0.00001 0.02153 D17 -0.51189 -0.00001 0.00000 -0.00006 -0.00006 -0.51195 D18 1.21222 -0.00001 0.00000 0.00012 0.00012 1.21234 D19 2.92509 0.00000 0.00000 0.00002 0.00002 2.92510 D20 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 D21 -1.94160 -0.00001 0.00000 0.00018 0.00018 -1.94142 D22 -0.22873 0.00000 0.00000 0.00008 0.00008 -0.22865 D23 0.53167 0.00001 0.00000 0.00015 0.00015 0.53181 D24 -1.16879 -0.00001 0.00000 -0.00001 -0.00001 -1.16880 D25 -2.91665 0.00000 0.00000 0.00008 0.00008 -2.91657 D26 -2.77183 0.00001 0.00000 0.00005 0.00005 -2.77177 D27 1.81090 -0.00001 0.00000 -0.00010 -0.00010 1.81080 D28 0.06304 0.00000 0.00000 -0.00002 -0.00002 0.06303 D29 1.84470 -0.00001 0.00000 0.00024 0.00024 1.84495 D30 -0.97713 -0.00001 0.00000 -0.00037 -0.00037 -0.97750 D31 1.12074 -0.00002 0.00000 -0.00037 -0.00037 1.12037 D32 -3.03316 -0.00001 0.00000 -0.00039 -0.00039 -3.03355 D33 0.00741 0.00000 0.00000 0.00009 0.00009 0.00750 D34 3.13866 0.00000 0.00000 0.00009 0.00009 3.13875 D35 3.13222 0.00000 0.00000 -0.00014 -0.00014 3.13208 D36 -0.01971 0.00000 0.00000 -0.00014 -0.00014 -0.01985 D37 0.47614 0.00000 0.00000 0.00011 0.00011 0.47625 D38 -3.04049 0.00000 0.00000 0.00013 0.00013 -3.04035 D39 -2.64995 0.00001 0.00000 0.00032 0.00032 -2.64963 D40 0.11660 0.00000 0.00000 0.00035 0.00035 0.11695 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-1.608464D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.41 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,18) 1.3873 -DE/DX = 0.0 ! ! R4 R(2,9) 1.487 -DE/DX = 0.0 ! ! R5 R(2,13) 1.34 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4877 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0844 -DE/DX = 0.0 ! ! R8 R(3,16) 1.3929 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4716 -DE/DX = 0.0 ! ! R10 R(6,8) 1.4263 -DE/DX = 0.0 ! ! R11 R(7,16) 1.9177 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3414 -DE/DX = 0.0 ! ! R13 R(9,18) 1.4794 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0796 -DE/DX = 0.0 ! ! R15 R(10,12) 1.08 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0806 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0917 -DE/DX = 0.0 ! ! R19 R(18,19) 1.0904 -DE/DX = 0.0 ! ! A1 A(3,1,4) 119.3799 -DE/DX = 0.0 ! ! A2 A(3,1,18) 119.7091 -DE/DX = 0.0 ! ! A3 A(4,1,18) 120.499 -DE/DX = 0.0 ! ! A4 A(9,2,13) 124.1184 -DE/DX = 0.0 ! ! A5 A(9,2,16) 115.1701 -DE/DX = 0.0 ! ! A6 A(13,2,16) 120.7075 -DE/DX = 0.0 ! ! A7 A(1,3,5) 120.4238 -DE/DX = 0.0 ! ! A8 A(1,3,16) 117.9556 -DE/DX = 0.0 ! ! A9 A(5,3,16) 120.9602 -DE/DX = 0.0 ! ! A10 A(7,6,8) 130.6992 -DE/DX = 0.0 ! ! A11 A(6,7,16) 120.094 -DE/DX = 0.0 ! ! A12 A(2,9,10) 123.3445 -DE/DX = 0.0 ! ! A13 A(2,9,18) 115.2454 -DE/DX = 0.0 ! ! A14 A(10,9,18) 121.4038 -DE/DX = 0.0 ! ! A15 A(9,10,11) 123.6913 -DE/DX = 0.0 ! ! A16 A(9,10,12) 123.2969 -DE/DX = 0.0 ! ! A17 A(11,10,12) 113.0095 -DE/DX = 0.0 ! ! A18 A(2,13,14) 123.4147 -DE/DX = 0.0 ! ! A19 A(2,13,15) 123.5079 -DE/DX = 0.0 ! ! A20 A(14,13,15) 113.0773 -DE/DX = 0.0 ! ! A21 A(2,16,3) 119.5473 -DE/DX = 0.0 ! ! A22 A(2,16,7) 93.5228 -DE/DX = 0.0 ! ! A23 A(2,16,17) 117.2137 -DE/DX = 0.0 ! ! A24 A(3,16,7) 95.8715 -DE/DX = 0.0 ! ! A25 A(3,16,17) 120.9724 -DE/DX = 0.0 ! ! A26 A(7,16,17) 95.6001 -DE/DX = 0.0 ! ! A27 A(1,18,9) 119.6347 -DE/DX = 0.0 ! ! A28 A(1,18,19) 120.4399 -DE/DX = 0.0 ! ! A29 A(9,18,19) 116.253 -DE/DX = 0.0 ! ! D1 D(4,1,3,5) 0.6222 -DE/DX = 0.0 ! ! D2 D(4,1,3,16) 171.3978 -DE/DX = 0.0 ! ! D3 D(18,1,3,5) -172.0496 -DE/DX = 0.0 ! ! D4 D(18,1,3,16) -1.274 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) -28.1629 -DE/DX = 0.0 ! ! D6 D(3,1,18,19) 174.2356 -DE/DX = 0.0 ! ! D7 D(4,1,18,9) 159.2486 -DE/DX = 0.0 ! ! D8 D(4,1,18,19) 1.6472 -DE/DX = 0.0 ! ! D9 D(13,2,9,10) 0.5649 -DE/DX = 0.0 ! ! D10 D(13,2,9,18) -178.5278 -DE/DX = 0.0 ! ! D11 D(16,2,9,10) 179.8376 -DE/DX = 0.0 ! ! D12 D(16,2,9,18) 0.745 -DE/DX = 0.0 ! ! D13 D(9,2,13,14) 0.345 -DE/DX = 0.0 ! ! D14 D(9,2,13,15) -179.5315 -DE/DX = 0.0 ! ! D15 D(16,2,13,14) -178.8894 -DE/DX = 0.0 ! ! D16 D(16,2,13,15) 1.2341 -DE/DX = 0.0 ! ! D17 D(9,2,16,3) -29.3292 -DE/DX = 0.0 ! ! D18 D(9,2,16,7) 69.4549 -DE/DX = 0.0 ! ! D19 D(9,2,16,17) 167.5951 -DE/DX = 0.0 ! ! D20 D(13,2,16,3) 149.9705 -DE/DX = 0.0 ! ! D21 D(13,2,16,7) -111.2454 -DE/DX = 0.0 ! ! D22 D(13,2,16,17) -13.1052 -DE/DX = 0.0 ! ! D23 D(1,3,16,2) 30.4622 -DE/DX = 0.0 ! ! D24 D(1,3,16,7) -66.9668 -DE/DX = 0.0 ! ! D25 D(1,3,16,17) -167.1116 -DE/DX = 0.0 ! ! D26 D(5,3,16,2) -158.814 -DE/DX = 0.0 ! ! D27 D(5,3,16,7) 103.7569 -DE/DX = 0.0 ! ! D28 D(5,3,16,17) 3.6121 -DE/DX = 0.0 ! ! D29 D(8,6,7,16) 105.6937 -DE/DX = 0.0 ! ! D30 D(6,7,16,2) -55.9857 -DE/DX = 0.0 ! ! D31 D(6,7,16,3) 64.2138 -DE/DX = 0.0 ! ! D32 D(6,7,16,17) -173.7872 -DE/DX = 0.0 ! ! D33 D(2,9,10,11) 0.4243 -DE/DX = 0.0 ! ! D34 D(2,9,10,12) 179.8322 -DE/DX = 0.0 ! ! D35 D(18,9,10,11) 179.4628 -DE/DX = 0.0 ! ! D36 D(18,9,10,12) -1.1293 -DE/DX = 0.0 ! ! D37 D(2,9,18,1) 27.281 -DE/DX = 0.0 ! ! D38 D(2,9,18,19) -174.2071 -DE/DX = 0.0 ! ! D39 D(10,9,18,1) -151.8309 -DE/DX = 0.0 ! ! D40 D(10,9,18,19) 6.6809 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C8H8O2S1|WQT14|16-Feb-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.0284752467,-1.3851218118,1.4621191255|C,1.4 12465966,0.3130756836,-0.3867476587|C,0.850380914,-1.9560866088,0.4688 856078|H,-0.4075558703,-2.0259365473,2.2290978894|H,1.0401329809,-3.02 37585066,0.4600959641|S,-1.5669463605,-0.2662894998,-0.5971563931|O,-0 .5098004881,-0.9573851093,-1.3523378146|O,-2.1377290605,1.0294184209,- 0.7695556114|C,0.5488822908,0.9047225731,0.6693073752|C,0.5702556192,2 .2054772911,0.9962176948|H,1.2089750675,2.932739829,0.518028273|H,-0.0 592226057,2.6348874276,1.7616176016|C,2.30178141,1.0092754669,-1.10784 15603|H,2.4735336202,2.0693537391,-0.9793429536|H,2.919439965,0.570442 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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 16 15:54:27 2017.