Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2588. 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 14-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3 _exo_ts_pm6opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- exercise3_exo_ts_pm6opt ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.49116 -1.09172 -0.35532 C 1.40344 -1.3227 0.41727 C 0.46521 -0.25597 0.75658 C 0.73824 1.07779 0.22825 C 1.91132 1.25288 -0.62254 C 2.75408 0.22828 -0.89109 H -1.2695 0.20867 1.9613 H 3.19522 -1.88697 -0.6007 H 1.19056 -2.3146 0.81482 C -0.70282 -0.54137 1.42208 C -0.1538 2.10111 0.40058 H 2.08536 2.25104 -1.02538 H 3.63707 0.35843 -1.51298 H -0.08248 3.0288 -0.15422 S -1.6853 -0.53254 -0.74229 O -2.59253 -1.07829 0.21281 O -1.29857 0.84376 -0.99532 H -0.93443 -1.54788 1.74695 H -0.9111 2.12121 1.17667 Add virtual bond connecting atoms O16 and C10 Dist= 4.36D+00. Add virtual bond connecting atoms O16 and H18 Dist= 4.36D+00. Add virtual bond connecting atoms O17 and C11 Dist= 4.16D+00. The following ModRedundant input section has been read: B 11 17 F B 10 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 estimate D2E/DX2 ! ! R2 R(1,6) 1.4486 estimate D2E/DX2 ! ! R3 R(1,8) 1.0901 estimate D2E/DX2 ! ! R4 R(2,3) 1.4606 estimate D2E/DX2 ! ! R5 R(2,9) 1.0896 estimate D2E/DX2 ! ! R6 R(3,4) 1.4603 estimate D2E/DX2 ! ! R7 R(3,10) 1.3743 estimate D2E/DX2 ! ! R8 R(4,5) 1.4597 estimate D2E/DX2 ! ! R9 R(4,11) 1.3684 estimate D2E/DX2 ! ! R10 R(5,6) 1.3536 estimate D2E/DX2 ! ! R11 R(5,12) 1.0904 estimate D2E/DX2 ! ! R12 R(6,13) 1.0878 estimate D2E/DX2 ! ! R13 R(7,10) 1.0837 estimate D2E/DX2 ! ! R14 R(10,15) 2.3769 Frozen ! ! R15 R(10,16) 2.3069 estimate D2E/DX2 ! ! R16 R(10,18) 1.0827 estimate D2E/DX2 ! ! R17 R(11,14) 1.0833 estimate D2E/DX2 ! ! R18 R(11,17) 2.2 Frozen ! ! R19 R(11,19) 1.0845 estimate D2E/DX2 ! ! R20 R(15,16) 1.4259 estimate D2E/DX2 ! ! R21 R(15,17) 1.4518 estimate D2E/DX2 ! ! R22 R(16,18) 2.3073 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.815 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.5222 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.662 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6004 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3609 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.0387 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.5737 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4498 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.586 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.0789 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.0341 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.5028 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.683 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.964 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.35 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2222 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.8899 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.8865 estimate D2E/DX2 ! ! A19 A(3,10,7) 122.7958 estimate D2E/DX2 ! ! A20 A(3,10,16) 119.3877 estimate D2E/DX2 ! ! A21 A(3,10,18) 121.3445 estimate D2E/DX2 ! ! A22 A(7,10,16) 89.6314 estimate D2E/DX2 ! ! A23 A(7,10,18) 112.4716 estimate D2E/DX2 ! ! A24 A(4,11,14) 122.2076 estimate D2E/DX2 ! ! A25 A(4,11,17) 80.3232 estimate D2E/DX2 ! ! A26 A(4,11,19) 123.997 estimate D2E/DX2 ! ! A27 A(14,11,17) 101.4632 estimate D2E/DX2 ! ! A28 A(14,11,19) 113.3653 estimate D2E/DX2 ! ! A29 A(17,11,19) 95.8133 estimate D2E/DX2 ! ! A30 A(16,15,17) 130.4709 estimate D2E/DX2 ! ! A31 A(10,16,15) 74.9799 estimate D2E/DX2 ! ! A32 A(15,16,18) 93.7867 estimate D2E/DX2 ! ! A33 A(11,17,15) 124.7375 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.8431 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.245 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.4657 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.4462 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0901 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.4871 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.7928 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.2157 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1722 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 173.1126 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9122 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -6.9718 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 1.1737 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 174.093 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -171.6815 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 1.2378 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 160.348 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -88.9132 estimate D2E/DX2 ! ! D19 D(2,3,10,18) 2.7002 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -26.9996 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 83.7391 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 175.3526 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -1.958 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 178.6556 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -174.9165 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 5.6971 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -166.493 estimate D2E/DX2 ! ! D28 D(3,4,11,17) -68.9737 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 21.538 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 6.2553 estimate D2E/DX2 ! ! D31 D(5,4,11,17) 103.7746 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -165.7137 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 1.338 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.1022 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.3024 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.2574 estimate D2E/DX2 ! ! D37 D(3,10,16,15) -13.7432 estimate D2E/DX2 ! ! D38 D(7,10,16,15) 114.4291 estimate D2E/DX2 ! ! D39 D(4,11,17,15) 58.974 estimate D2E/DX2 ! ! D40 D(14,11,17,15) -179.8876 estimate D2E/DX2 ! ! D41 D(19,11,17,15) -64.5848 estimate D2E/DX2 ! ! D42 D(17,15,16,10) -75.8777 estimate D2E/DX2 ! ! D43 D(17,15,16,18) -95.6352 estimate D2E/DX2 ! ! D44 D(16,15,17,11) 66.9241 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 109 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.491156 -1.091716 -0.355323 2 6 0 1.403438 -1.322699 0.417266 3 6 0 0.465208 -0.255970 0.756578 4 6 0 0.738243 1.077786 0.228253 5 6 0 1.911316 1.252876 -0.622538 6 6 0 2.754076 0.228276 -0.891095 7 1 0 -1.269502 0.208665 1.961304 8 1 0 3.195222 -1.886967 -0.600705 9 1 0 1.190562 -2.314597 0.814822 10 6 0 -0.702819 -0.541374 1.422076 11 6 0 -0.153798 2.101111 0.400580 12 1 0 2.085355 2.251042 -1.025384 13 1 0 3.637065 0.358430 -1.512978 14 1 0 -0.082480 3.028801 -0.154217 15 16 0 -1.685298 -0.532543 -0.742291 16 8 0 -2.592527 -1.078289 0.212805 17 8 0 -1.298573 0.843757 -0.995324 18 1 0 -0.934432 -1.547881 1.746954 19 1 0 -0.911101 2.121205 1.176668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457491 1.460589 0.000000 4 C 2.849562 2.498107 1.460336 0.000000 5 C 2.429965 2.823600 2.503958 1.459658 0.000000 6 C 1.448640 2.437531 2.861510 2.457273 1.353578 7 H 4.604378 3.445829 2.162515 2.791035 4.228974 8 H 1.090113 2.136622 3.457650 3.938741 3.392271 9 H 2.134531 1.089600 2.183455 3.472307 3.913100 10 C 3.696417 2.460982 1.374274 2.474581 3.772729 11 C 4.214418 3.761348 2.462871 1.368440 2.455803 12 H 3.433320 3.913806 3.476402 2.182395 1.090371 13 H 2.180870 3.397223 3.948297 3.457243 2.138019 14 H 4.862377 4.633584 3.452424 2.150890 2.710804 15 S 4.231453 3.392523 2.635864 3.067356 4.017176 16 O 5.115348 4.008650 3.212731 3.967736 5.139721 17 O 4.303220 3.740295 2.718361 2.387579 3.257259 18 H 4.045035 2.698965 2.146828 3.463874 4.642953 19 H 4.923943 4.218324 2.778788 2.169919 3.457915 6 7 8 9 10 6 C 0.000000 7 H 4.932114 0.000000 8 H 2.180181 5.557816 0.000000 9 H 3.438158 3.705831 2.491033 0.000000 10 C 4.230041 1.083723 4.593146 2.664201 0.000000 11 C 3.692109 2.694811 5.303138 4.634369 2.885759 12 H 2.134667 4.934235 4.305261 5.003206 4.643443 13 H 1.087818 6.013939 2.463590 4.306867 5.315899 14 H 4.053638 3.719895 5.925155 5.577775 3.951667 15 S 4.506555 2.834026 5.066951 3.724364 2.376937 16 O 5.613544 2.542419 5.900322 4.025251 2.306862 17 O 4.100445 3.024209 5.273213 4.409946 2.849094 18 H 4.870229 1.801020 4.762407 2.443834 1.082703 19 H 4.614363 2.098074 6.007195 4.921815 2.681964 11 12 13 14 15 11 C 0.000000 12 H 2.658883 0.000000 13 H 4.590129 2.495502 0.000000 14 H 1.083280 2.462387 4.776204 0.000000 15 S 3.253888 4.695351 5.451179 3.949435 0.000000 16 O 4.011390 5.873682 6.621957 4.827342 1.425872 17 O 2.200000 3.665014 4.986385 2.638326 1.451821 18 H 3.967021 5.588988 5.929567 5.028548 2.791246 19 H 1.084539 3.720839 5.570223 1.811518 3.365140 16 17 18 19 16 O 0.000000 17 O 2.613074 0.000000 18 H 2.307251 3.656859 0.000000 19 H 3.740721 2.549423 3.713215 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 2.322641 -1.358305 -0.340518 2 6 0 1.161169 -1.569868 0.322506 3 6 0 0.340837 -0.460751 0.802333 4 6 0 0.815655 0.894789 0.538437 5 6 0 2.060335 1.053784 -0.207280 6 6 0 2.786280 -0.013534 -0.614722 7 1 0 -1.405766 0.019238 1.983628 8 1 0 2.938213 -2.187092 -0.690560 9 1 0 0.797993 -2.577438 0.522839 10 6 0 -0.899065 -0.695996 1.346329 11 6 0 0.047809 1.984187 0.848683 12 1 0 2.386247 2.073648 -0.413602 13 1 0 3.721613 0.101341 -1.158140 14 1 0 0.274388 2.975502 0.475252 15 16 0 -1.712212 -0.179855 -0.826738 16 8 0 -2.747599 -0.754516 -0.032478 17 8 0 -1.139686 1.154163 -0.806888 18 1 0 -1.277297 -1.702708 1.471701 19 1 0 -0.755698 1.972180 1.577008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7695095 0.8352093 0.7156806 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2822873969 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=1902639. 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) = 0.199869119199E-01 A.U. after 22 cycles NFock= 21 Conv=0.56D-08 -V/T= 1.0006 ********************************************************************** 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 -- -1.17657 -1.09571 -1.08225 -1.01269 -0.98718 Alpha occ. eigenvalues -- -0.89921 -0.84053 -0.77039 -0.73544 -0.72027 Alpha occ. eigenvalues -- -0.62901 -0.60601 -0.58941 -0.57426 -0.54285 Alpha occ. eigenvalues -- -0.52931 -0.52641 -0.52111 -0.50518 -0.48765 Alpha occ. eigenvalues -- -0.47511 -0.45255 -0.43800 -0.43037 -0.42680 Alpha occ. eigenvalues -- -0.38886 -0.37901 -0.34255 -0.30483 Alpha virt. eigenvalues -- -0.03350 -0.01145 0.02259 0.03499 0.03717 Alpha virt. eigenvalues -- 0.09089 0.10399 0.14331 0.14551 0.16132 Alpha virt. eigenvalues -- 0.17041 0.18424 0.19150 0.19611 0.20767 Alpha virt. eigenvalues -- 0.21344 0.21631 0.21890 0.22056 0.22564 Alpha virt. eigenvalues -- 0.22573 0.22728 0.23857 0.28301 0.29289 Alpha virt. eigenvalues -- 0.29694 0.30257 0.33467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.081590 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.231351 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.922301 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.056900 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.091551 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206388 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824103 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858657 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844195 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.410257 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.172957 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854917 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848559 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851899 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.811513 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.637994 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.619323 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823485 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852058 Mulliken charges: 1 1 C -0.081590 2 C -0.231351 3 C 0.077699 4 C -0.056900 5 C -0.091551 6 C -0.206388 7 H 0.175897 8 H 0.141343 9 H 0.155805 10 C -0.410257 11 C -0.172957 12 H 0.145083 13 H 0.151441 14 H 0.148101 15 S 1.188487 16 O -0.637994 17 O -0.619323 18 H 0.176515 19 H 0.147942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059754 2 C -0.075547 3 C 0.077699 4 C -0.056900 5 C 0.053532 6 C -0.054947 10 C -0.057846 11 C 0.123085 15 S 1.188487 16 O -0.637994 17 O -0.619323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7093 Y= 0.3831 Z= -1.0728 Tot= 2.0541 N-N= 3.442822873969D+02 E-N=-6.171526405270D+02 KE=-3.443293178456D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002307060 -0.003601427 0.002568818 2 6 0.003908675 -0.003079166 -0.003973612 3 6 -0.008657471 -0.007534013 0.014905442 4 6 -0.003794240 0.017711375 0.004000039 5 6 0.004710706 -0.001246626 -0.002468589 6 6 -0.000947469 0.004160483 -0.001094419 7 1 -0.005489843 -0.000551276 -0.007042597 8 1 0.000080301 0.000336026 0.000330174 9 1 0.000521487 0.000289185 0.000691462 10 6 0.043328808 0.003158319 0.017839333 11 6 0.016318934 -0.001131012 0.005588257 12 1 -0.000075912 0.000024849 -0.000007511 13 1 -0.000001676 -0.000007439 0.000221751 14 1 0.000088734 -0.000835900 0.000699601 15 16 -0.001131082 0.017000153 -0.004621864 16 8 -0.021733880 -0.005543327 -0.013415605 17 8 -0.020173247 -0.014757924 -0.009775652 18 1 -0.002093582 -0.000976050 0.001567174 19 1 -0.002552184 -0.003416229 -0.006012203 ------------------------------------------------------------------- Cartesian Forces: Max 0.043328808 RMS 0.009529813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019621721 RMS 0.004827593 Search for a local minimum. Step number 1 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01330 0.01629 0.01675 0.01860 0.02027 Eigenvalues --- 0.02050 0.02086 0.02148 0.02394 0.02422 Eigenvalues --- 0.02664 0.03493 0.05323 0.05693 0.06160 Eigenvalues --- 0.07146 0.10842 0.11461 0.12096 0.13363 Eigenvalues --- 0.14401 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.17834 0.21998 0.22076 0.22695 0.24000 Eigenvalues --- 0.24343 0.33557 0.34518 0.34770 0.34800 Eigenvalues --- 0.34859 0.35066 0.35434 0.35451 0.35548 Eigenvalues --- 0.35601 0.36588 0.37860 0.48176 0.49919 Eigenvalues --- 0.51744 0.53362 0.89434 1.012091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25022989D-02 EMin= 1.32981950D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05760650 RMS(Int)= 0.00234293 Iteration 2 RMS(Cart)= 0.00222948 RMS(Int)= 0.00081840 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00081839 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081839 Iteration 1 RMS(Cart)= 0.00020731 RMS(Int)= 0.00017310 Iteration 2 RMS(Cart)= 0.00009176 RMS(Int)= 0.00019311 Iteration 3 RMS(Cart)= 0.00003954 RMS(Int)= 0.00021193 Iteration 4 RMS(Cart)= 0.00001696 RMS(Int)= 0.00022138 Iteration 5 RMS(Cart)= 0.00000727 RMS(Int)= 0.00022564 Iteration 6 RMS(Cart)= 0.00000312 RMS(Int)= 0.00022750 Iteration 7 RMS(Cart)= 0.00000134 RMS(Int)= 0.00022831 Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00022866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 -0.00208 0.00000 -0.00414 -0.00422 2.55452 R2 2.73753 0.00408 0.00000 0.00983 0.00972 2.74725 R3 2.06001 -0.00027 0.00000 -0.00074 -0.00074 2.05927 R4 2.76011 0.00386 0.00000 0.01002 0.01005 2.77017 R5 2.05905 -0.00011 0.00000 -0.00031 -0.00031 2.05873 R6 2.75963 0.00748 0.00000 0.02403 0.02285 2.78249 R7 2.59700 -0.01080 0.00000 -0.02204 -0.02256 2.57445 R8 2.75835 0.00352 0.00000 0.00974 0.00980 2.76816 R9 2.58598 -0.00816 0.00000 -0.01143 -0.01218 2.57380 R10 2.55789 -0.00134 0.00000 -0.00235 -0.00239 2.55550 R11 2.06050 0.00001 0.00000 0.00004 0.00004 2.06054 R12 2.05568 -0.00013 0.00000 -0.00036 -0.00036 2.05532 R13 2.04794 -0.00102 0.00000 -0.00276 -0.00276 2.04518 R14 4.49176 0.01254 0.00000 0.00000 0.00000 4.49176 R15 4.35934 0.01962 0.00000 0.19202 0.19049 4.54983 R16 2.04601 0.00064 0.00000 0.00583 0.00619 2.05220 R17 2.04710 -0.00107 0.00000 -0.00290 -0.00290 2.04420 R18 4.15740 0.01483 0.00000 0.00000 0.00000 4.15740 R19 2.04948 -0.00258 0.00000 -0.00704 -0.00704 2.04244 R20 2.69451 -0.00111 0.00000 -0.00494 -0.00506 2.68944 R21 2.74354 -0.01040 0.00000 -0.01285 -0.01191 2.73163 R22 4.36007 0.00461 0.00000 0.05548 0.05421 4.41429 A1 2.10862 0.00093 0.00000 0.00233 0.00218 2.11080 A2 2.12096 -0.00038 0.00000 -0.00065 -0.00058 2.12038 A3 2.05359 -0.00055 0.00000 -0.00166 -0.00159 2.05200 A4 2.12233 -0.00053 0.00000 -0.00334 -0.00336 2.11897 A5 2.11815 0.00025 0.00000 0.00156 0.00151 2.11966 A6 2.04271 0.00028 0.00000 0.00176 0.00170 2.04441 A7 2.05205 -0.00014 0.00000 0.00294 0.00310 2.05515 A8 2.10225 0.00413 0.00000 0.01496 0.01446 2.11670 A9 2.12208 -0.00413 0.00000 -0.01912 -0.01886 2.10322 A10 2.06087 -0.00134 0.00000 -0.00716 -0.00714 2.05372 A11 2.11244 -0.00116 0.00000 0.00241 0.00234 2.11478 A12 2.10317 0.00239 0.00000 0.00599 0.00598 2.10916 A13 2.12377 -0.00024 0.00000 -0.00007 -0.00002 2.12375 A14 2.04141 0.00005 0.00000 -0.00038 -0.00041 2.04100 A15 2.11796 0.00020 0.00000 0.00041 0.00038 2.11833 A16 2.09827 0.00132 0.00000 0.00517 0.00506 2.10333 A17 2.05757 -0.00070 0.00000 -0.00276 -0.00272 2.05485 A18 2.12732 -0.00062 0.00000 -0.00235 -0.00231 2.12501 A19 2.14319 0.00096 0.00000 -0.01408 -0.01379 2.12940 A20 2.08371 0.01165 0.00000 0.05698 0.05699 2.14070 A21 2.11786 0.00466 0.00000 0.04632 0.04439 2.16225 A22 1.56436 -0.01248 0.00000 -0.08161 -0.08054 1.48383 A23 1.96300 -0.00367 0.00000 -0.00255 -0.00504 1.95796 A24 2.13292 0.00000 0.00000 0.00154 0.00047 2.13339 A25 1.40190 0.01501 0.00000 0.07688 0.07591 1.47782 A26 2.16416 -0.00073 0.00000 0.00019 0.00177 2.16592 A27 1.77087 -0.00324 0.00000 -0.00479 -0.00367 1.76719 A28 1.97860 0.00063 0.00000 -0.00183 -0.00231 1.97629 A29 1.67226 -0.01206 0.00000 -0.07553 -0.07643 1.59583 A30 2.27715 0.00649 0.00000 0.05922 0.05851 2.33566 A31 1.30865 -0.00121 0.00000 -0.06129 -0.06042 1.24822 A32 1.63689 0.00073 0.00000 -0.03496 -0.03807 1.59882 A33 2.17708 -0.00627 0.00000 -0.01585 -0.01351 2.16357 D1 -0.01471 -0.00070 0.00000 -0.00823 -0.00828 -0.02299 D2 3.12841 0.00026 0.00000 0.00967 0.00937 3.13778 D3 3.13227 -0.00075 0.00000 -0.01251 -0.01238 3.11988 D4 -0.00779 0.00021 0.00000 0.00539 0.00526 -0.00252 D5 0.00157 -0.00007 0.00000 0.00785 0.00806 0.00963 D6 -3.13264 0.00012 0.00000 -0.00072 -0.00059 -3.13323 D7 3.13798 -0.00002 0.00000 0.01197 0.01201 -3.13320 D8 0.00376 0.00017 0.00000 0.00340 0.00336 0.00713 D9 0.00301 0.00113 0.00000 0.00282 0.00250 0.00551 D10 3.02138 -0.00047 0.00000 -0.00956 -0.01017 3.01121 D11 -3.14006 0.00021 0.00000 -0.01434 -0.01441 3.12871 D12 -0.12168 -0.00139 0.00000 -0.02671 -0.02709 -0.14877 D13 0.02049 -0.00084 0.00000 0.00283 0.00336 0.02384 D14 3.03850 -0.00167 0.00000 0.01465 0.01508 3.05357 D15 -2.99641 0.00016 0.00000 0.01278 0.01345 -2.98295 D16 0.02160 -0.00067 0.00000 0.02459 0.02517 0.04678 D17 2.79860 0.00226 0.00000 0.06537 0.06549 2.86409 D18 -1.55183 -0.00464 0.00000 -0.01426 -0.01386 -1.56569 D19 0.04713 -0.00319 0.00000 -0.02848 -0.02736 0.01976 D20 -0.47123 0.00091 0.00000 0.05420 0.05412 -0.41711 D21 1.46152 -0.00599 0.00000 -0.02543 -0.02523 1.43629 D22 3.06048 -0.00454 0.00000 -0.03965 -0.03873 3.02175 D23 -0.03417 0.00014 0.00000 -0.00318 -0.00360 -0.03777 D24 3.11813 -0.00006 0.00000 0.00117 0.00100 3.11912 D25 -3.05287 0.00122 0.00000 -0.01468 -0.01501 -3.06788 D26 0.09943 0.00102 0.00000 -0.01032 -0.01042 0.08901 D27 -2.90585 -0.00107 0.00000 -0.01928 -0.01878 -2.92463 D28 -1.20382 0.00428 0.00000 0.02202 0.02375 -1.18006 D29 0.37591 -0.00018 0.00000 -0.01822 -0.01795 0.35796 D30 0.10918 -0.00219 0.00000 -0.00811 -0.00762 0.10156 D31 1.81121 0.00316 0.00000 0.03319 0.03491 1.84612 D32 -2.89225 -0.00129 0.00000 -0.00705 -0.00679 -2.89904 D33 0.02335 0.00038 0.00000 -0.00181 -0.00173 0.02162 D34 -3.12592 0.00019 0.00000 0.00711 0.00727 -3.11865 D35 -3.12942 0.00059 0.00000 -0.00636 -0.00653 -3.13595 D36 0.00449 0.00040 0.00000 0.00256 0.00247 0.00696 D37 -0.23986 -0.00590 0.00000 -0.07086 -0.07156 -0.31143 D38 1.99716 -0.00853 0.00000 -0.12143 -0.12397 1.87320 D39 1.02929 -0.00145 0.00000 -0.05059 -0.05011 0.97918 D40 -3.13963 0.00080 0.00000 -0.03835 -0.03776 3.10580 D41 -1.12722 -0.00250 0.00000 -0.06183 -0.05986 -1.18708 D42 -1.32432 -0.00347 0.00000 -0.05067 -0.05308 -1.37740 D43 -1.66915 0.00006 0.00000 -0.00983 -0.01256 -1.68171 D44 1.16805 0.00213 0.00000 0.11366 0.11418 1.28223 Item Value Threshold Converged? Maximum Force 0.016644 0.000450 NO RMS Force 0.004387 0.000300 NO Maximum Displacement 0.254314 0.001800 NO RMS Displacement 0.058097 0.001200 NO Predicted change in Energy=-7.094813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536673 -1.093108 -0.340022 2 6 0 1.449313 -1.337350 0.425050 3 6 0 0.493105 -0.276227 0.754556 4 6 0 0.751190 1.070266 0.217529 5 6 0 1.929583 1.248574 -0.634159 6 6 0 2.782306 0.230416 -0.889053 7 1 0 -1.268411 0.221367 1.867926 8 1 0 3.258915 -1.876249 -0.569251 9 1 0 1.255332 -2.326753 0.837749 10 6 0 -0.676383 -0.552279 1.396473 11 6 0 -0.142336 2.082876 0.394333 12 1 0 2.097403 2.245409 -1.042950 13 1 0 3.668934 0.366702 -1.504079 14 1 0 -0.072988 3.015162 -0.149915 15 16 0 -1.810752 -0.470910 -0.690731 16 8 0 -2.706060 -1.096873 0.221447 17 8 0 -1.433151 0.902041 -0.939618 18 1 0 -0.970235 -1.546934 1.718434 19 1 0 -0.901324 2.093789 1.163733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351791 0.000000 3 C 2.457960 1.465909 0.000000 4 C 2.859895 2.515364 1.472430 0.000000 5 C 2.436915 2.835417 2.513368 1.464847 0.000000 6 C 1.453784 2.441644 2.863316 2.460753 1.352315 7 H 4.591464 3.449277 2.142459 2.742850 4.188406 8 H 1.089720 2.133941 3.458647 3.948374 3.396448 9 H 2.133274 1.089435 2.189194 3.489781 3.924805 10 C 3.692105 2.465478 1.362338 2.461814 3.762659 11 C 4.219389 3.772563 2.469597 1.361994 2.459004 12 H 3.439878 3.925711 3.487614 2.186792 1.090391 13 H 2.183596 3.398830 3.949769 3.460081 2.135369 14 H 4.870766 4.646756 3.460025 2.144040 2.713967 15 S 4.405704 3.552986 2.726630 3.124694 4.117029 16 O 5.272713 4.167302 3.345492 4.080329 5.265203 17 O 4.483261 3.896894 2.822941 2.477627 3.394314 18 H 4.091651 2.751542 2.164515 3.473581 4.664602 19 H 4.923151 4.224199 2.780077 2.161875 3.458444 6 7 8 9 10 6 C 0.000000 7 H 4.899931 0.000000 8 H 2.183453 5.553062 0.000000 9 H 3.442762 3.731416 2.489366 0.000000 10 C 4.218859 1.082263 4.593859 2.681876 0.000000 11 C 3.692183 2.627686 5.307699 4.647034 2.869413 12 H 2.133770 4.888625 4.308314 5.015055 4.633761 13 H 1.087630 5.980711 2.464315 4.308634 5.304668 14 H 4.056334 3.647740 5.933239 5.592493 3.934722 15 S 4.650524 2.705570 5.262248 3.896316 2.376939 16 O 5.754743 2.552545 6.067417 4.193455 2.407666 17 O 4.268924 2.893572 5.465487 4.562027 2.853956 18 H 4.903013 1.799485 4.819509 2.517316 1.085977 19 H 4.610338 2.033864 6.005999 4.929363 2.665791 11 12 13 14 15 11 C 0.000000 12 H 2.666202 0.000000 13 H 4.590751 2.492365 0.000000 14 H 1.081746 2.469946 4.780176 0.000000 15 S 3.237715 4.772434 5.602685 3.932557 0.000000 16 O 4.088199 5.986886 6.764616 4.896918 1.423192 17 O 2.200000 3.778905 5.161053 2.634189 1.445518 18 H 3.951479 5.605133 5.963932 5.010839 2.769184 19 H 1.080814 3.726232 5.566624 1.805753 3.292989 16 17 18 19 16 O 0.000000 17 O 2.638944 0.000000 18 H 2.335940 3.643764 0.000000 19 H 3.784877 2.475316 3.683382 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 2.423663 -1.315770 -0.379942 2 6 0 1.269854 -1.581655 0.272262 3 6 0 0.409059 -0.505278 0.771596 4 6 0 0.838850 0.882721 0.533296 5 6 0 2.081792 1.091282 -0.213279 6 6 0 2.839497 0.053684 -0.635212 7 1 0 -1.359763 -0.041494 1.887976 8 1 0 3.074465 -2.114835 -0.734120 9 1 0 0.948571 -2.604664 0.464873 10 6 0 -0.821613 -0.768234 1.293387 11 6 0 0.045106 1.935121 0.876010 12 1 0 2.377625 2.123731 -0.401649 13 1 0 3.773249 0.207543 -1.171285 14 1 0 0.245267 2.942951 0.537797 15 16 0 -1.804601 -0.144055 -0.778803 16 8 0 -2.816677 -0.832684 -0.052876 17 8 0 -1.272026 1.198695 -0.724876 18 1 0 -1.236719 -1.766890 1.391978 19 1 0 -0.756711 1.879232 1.598592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7942890 0.7963290 0.6789913 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 342.0917008796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 -0.017052 -0.008485 -0.009025 Ang= -2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.101717386088E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 -0.000796110 0.000043534 0.000350712 2 6 0.001018235 0.001148131 -0.000720660 3 6 0.000011803 -0.002431711 0.003191979 4 6 0.002156219 0.005168043 0.002376807 5 6 0.000798510 -0.001776628 0.000167114 6 6 -0.000983477 0.000900429 0.000428416 7 1 -0.004600624 -0.000150931 -0.001727562 8 1 0.000182168 0.000265347 -0.000184357 9 1 -0.000311717 0.000509548 0.000391275 10 6 0.023952791 -0.000887309 0.013626766 11 6 0.013152966 0.001234495 0.003836733 12 1 -0.000338700 -0.000080819 0.000071923 13 1 0.000030868 -0.000288957 -0.000053417 14 1 -0.000171970 0.000189569 -0.000221636 15 16 0.000920782 0.010754263 -0.003472760 16 8 -0.016820173 -0.001986759 -0.010556821 17 8 -0.016309617 -0.010500278 -0.005385678 18 1 0.001915068 0.000669338 0.001573321 19 1 -0.003807023 -0.002779304 -0.003692155 ------------------------------------------------------------------- Cartesian Forces: Max 0.023952791 RMS 0.005940807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012555365 RMS 0.002976445 Search for a local minimum. Step number 2 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.82D-03 DEPred=-7.09D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 5.0454D-01 1.0981D+00 Trust test= 1.38D+00 RLast= 3.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01299 0.01634 0.01677 0.01872 0.02034 Eigenvalues --- 0.02050 0.02087 0.02143 0.02371 0.02400 Eigenvalues --- 0.02502 0.03405 0.03726 0.05700 0.06126 Eigenvalues --- 0.06585 0.10403 0.10930 0.12024 0.12547 Eigenvalues --- 0.14145 0.15442 0.15998 0.15999 0.16000 Eigenvalues --- 0.16068 0.21844 0.21997 0.22594 0.23836 Eigenvalues --- 0.24315 0.34118 0.34644 0.34770 0.34800 Eigenvalues --- 0.34859 0.35066 0.35446 0.35467 0.35590 Eigenvalues --- 0.35725 0.36721 0.38685 0.48811 0.50365 Eigenvalues --- 0.51809 0.53327 0.89140 1.022991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.38371058D-03 EMin= 1.29903010D-02 Quartic linear search produced a step of 1.48407. Iteration 1 RMS(Cart)= 0.09100329 RMS(Int)= 0.01813667 Iteration 2 RMS(Cart)= 0.01680218 RMS(Int)= 0.00349892 Iteration 3 RMS(Cart)= 0.00045117 RMS(Int)= 0.00349001 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00349001 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00349001 Iteration 1 RMS(Cart)= 0.00098275 RMS(Int)= 0.00078992 Iteration 2 RMS(Cart)= 0.00045147 RMS(Int)= 0.00088199 Iteration 3 RMS(Cart)= 0.00020217 RMS(Int)= 0.00097251 Iteration 4 RMS(Cart)= 0.00009018 RMS(Int)= 0.00101996 Iteration 5 RMS(Cart)= 0.00004021 RMS(Int)= 0.00104230 Iteration 6 RMS(Cart)= 0.00001792 RMS(Int)= 0.00105248 Iteration 7 RMS(Cart)= 0.00000799 RMS(Int)= 0.00105706 Iteration 8 RMS(Cart)= 0.00000356 RMS(Int)= 0.00105911 Iteration 9 RMS(Cart)= 0.00000159 RMS(Int)= 0.00106002 Iteration 10 RMS(Cart)= 0.00000071 RMS(Int)= 0.00106043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55452 -0.00074 -0.00626 0.00088 -0.00547 2.54904 R2 2.74725 -0.00052 0.01443 -0.01573 -0.00144 2.74582 R3 2.05927 -0.00003 -0.00110 0.00066 -0.00044 2.05883 R4 2.77017 -0.00103 0.01492 -0.01855 -0.00358 2.76659 R5 2.05873 -0.00026 -0.00046 -0.00143 -0.00189 2.05684 R6 2.78249 0.00019 0.03392 -0.01987 0.00792 2.79041 R7 2.57445 -0.00123 -0.03348 0.01853 -0.01638 2.55806 R8 2.76816 -0.00072 0.01455 -0.01527 -0.00068 2.76748 R9 2.57380 -0.00279 -0.01808 0.00616 -0.01640 2.55740 R10 2.55550 -0.00145 -0.00354 -0.00376 -0.00737 2.54814 R11 2.06054 -0.00015 0.00006 -0.00111 -0.00105 2.05949 R12 2.05532 0.00002 -0.00053 0.00055 0.00002 2.05535 R13 2.04518 0.00166 -0.00409 0.01450 0.01041 2.05559 R14 4.49176 0.00941 0.00000 0.00000 0.00000 4.49176 R15 4.54983 0.01256 0.28270 0.09360 0.36873 4.91856 R16 2.05220 -0.00152 0.00918 -0.00945 0.00030 2.05250 R17 2.04420 0.00026 -0.00430 0.00520 0.00090 2.04511 R18 4.15740 0.01073 0.00000 0.00000 0.00000 4.15740 R19 2.04244 0.00002 -0.01045 0.00841 -0.00204 2.04040 R20 2.68944 -0.00068 -0.00752 -0.00231 -0.00808 2.68136 R21 2.73163 -0.00795 -0.01768 -0.00840 -0.02157 2.71006 R22 4.41429 0.00522 0.08046 0.17965 0.25516 4.66945 A1 2.11080 0.00005 0.00324 -0.00363 -0.00093 2.10988 A2 2.12038 0.00035 -0.00086 0.00685 0.00626 2.12664 A3 2.05200 -0.00041 -0.00236 -0.00323 -0.00533 2.04667 A4 2.11897 0.00026 -0.00499 0.00706 0.00171 2.12067 A5 2.11966 0.00050 0.00224 0.00612 0.00848 2.12813 A6 2.04441 -0.00075 0.00252 -0.01275 -0.01016 2.03425 A7 2.05515 -0.00051 0.00461 -0.00502 0.00020 2.05535 A8 2.11670 0.00185 0.02146 -0.00650 0.01394 2.13064 A9 2.10322 -0.00141 -0.02799 0.01374 -0.01406 2.08916 A10 2.05372 0.00014 -0.01060 0.00365 -0.00623 2.04749 A11 2.11478 -0.00164 0.00347 -0.00109 -0.00073 2.11405 A12 2.10916 0.00142 0.00888 -0.00409 0.00705 2.11621 A13 2.12375 0.00008 -0.00003 0.00407 0.00368 2.12742 A14 2.04100 -0.00034 -0.00061 -0.00588 -0.00632 2.03468 A15 2.11833 0.00026 0.00056 0.00199 0.00270 2.12104 A16 2.10333 -0.00001 0.00750 -0.00603 0.00096 2.10429 A17 2.05485 -0.00028 -0.00404 -0.00098 -0.00479 2.05006 A18 2.12501 0.00029 -0.00343 0.00703 0.00382 2.12883 A19 2.12940 0.00195 -0.02047 0.02425 0.00724 2.13663 A20 2.14070 0.00618 0.08457 0.00506 0.08880 2.22950 A21 2.16225 0.00121 0.06588 -0.02084 0.03899 2.20124 A22 1.48383 -0.00703 -0.11952 -0.00989 -0.12506 1.35877 A23 1.95796 -0.00253 -0.00748 -0.01807 -0.03193 1.92603 A24 2.13339 0.00018 0.00070 0.00200 -0.00176 2.13164 A25 1.47782 0.00957 0.11266 0.03277 0.13892 1.61674 A26 2.16592 -0.00048 0.00262 0.00307 0.01280 2.17873 A27 1.76719 -0.00210 -0.00545 -0.00629 -0.00581 1.76138 A28 1.97629 0.00036 -0.00342 -0.00008 -0.00682 1.96947 A29 1.59583 -0.00880 -0.11342 -0.06688 -0.18360 1.41223 A30 2.33566 0.00348 0.08683 0.00156 0.08046 2.41612 A31 1.24822 -0.00029 -0.08967 -0.02957 -0.11622 1.13201 A32 1.59882 -0.00047 -0.05650 -0.04110 -0.10606 1.49276 A33 2.16357 -0.00351 -0.02004 -0.00159 -0.00917 2.15441 D1 -0.02299 -0.00019 -0.01229 0.01853 0.00597 -0.01703 D2 3.13778 0.00008 0.01390 -0.00838 0.00415 -3.14125 D3 3.11988 -0.00015 -0.01838 0.02400 0.00615 3.12604 D4 -0.00252 0.00011 0.00781 -0.00290 0.00434 0.00181 D5 0.00963 -0.00012 0.01196 -0.00226 0.01064 0.02027 D6 -3.13323 0.00016 -0.00088 0.00825 0.00795 -3.12528 D7 -3.13320 -0.00015 0.01783 -0.00751 0.01047 -3.12273 D8 0.00713 0.00012 0.00499 0.00299 0.00778 0.01491 D9 0.00551 0.00041 0.00372 -0.02675 -0.02446 -0.01895 D10 3.01121 -0.00024 -0.01510 -0.00715 -0.02495 2.98626 D11 3.12871 0.00018 -0.02139 -0.00077 -0.02255 3.10617 D12 -0.14877 -0.00048 -0.04020 0.01883 -0.02304 -0.17181 D13 0.02384 -0.00035 0.00499 0.01899 0.02641 0.05026 D14 3.05357 -0.00113 0.02238 0.00332 0.02776 3.08133 D15 -2.98295 0.00004 0.01996 0.00118 0.02464 -2.95832 D16 0.04678 -0.00074 0.03736 -0.01449 0.02598 0.07276 D17 2.86409 0.00052 0.09719 -0.04393 0.05354 2.91763 D18 -1.56569 -0.00287 -0.02058 -0.03349 -0.05180 -1.61749 D19 0.01976 -0.00178 -0.04061 0.02228 -0.01339 0.00637 D20 -0.41711 -0.00008 0.08032 -0.02530 0.05419 -0.36292 D21 1.43629 -0.00346 -0.03744 -0.01486 -0.05114 1.38515 D22 3.02175 -0.00238 -0.05748 0.04091 -0.01273 3.00902 D23 -0.03777 0.00005 -0.00534 -0.00399 -0.01132 -0.04909 D24 3.11912 -0.00026 0.00148 -0.01744 -0.01689 3.10224 D25 -3.06788 0.00104 -0.02228 0.01142 -0.01214 -3.08002 D26 0.08901 0.00073 -0.01546 -0.00203 -0.01771 0.07131 D27 -2.92463 -0.00029 -0.02787 0.01507 -0.00985 -2.93448 D28 -1.18006 0.00320 0.03525 0.02810 0.07197 -1.10810 D29 0.35796 -0.00091 -0.02664 -0.03109 -0.05654 0.30142 D30 0.10156 -0.00119 -0.01131 -0.00060 -0.00933 0.09223 D31 1.84612 0.00230 0.05181 0.01244 0.07249 1.91861 D32 -2.89904 -0.00181 -0.01008 -0.04676 -0.05601 -2.95506 D33 0.02162 0.00018 -0.00257 -0.00512 -0.00734 0.01428 D34 -3.11865 -0.00011 0.01080 -0.01605 -0.00452 -3.12317 D35 -3.13595 0.00050 -0.00970 0.00886 -0.00157 -3.13752 D36 0.00696 0.00021 0.00367 -0.00207 0.00124 0.00821 D37 -0.31143 -0.00311 -0.10620 0.00659 -0.10255 -0.41398 D38 1.87320 -0.00365 -0.18397 0.03118 -0.16146 1.71173 D39 0.97918 -0.00149 -0.07437 -0.04022 -0.11422 0.86495 D40 3.10580 0.00035 -0.05603 -0.03248 -0.08631 3.01949 D41 -1.18708 -0.00154 -0.08884 -0.04861 -0.12732 -1.31440 D42 -1.37740 -0.00242 -0.07878 -0.04788 -0.13465 -1.51205 D43 -1.68171 -0.00049 -0.01863 -0.03930 -0.07093 -1.75264 D44 1.28223 0.00272 0.16946 0.08724 0.25992 1.54215 Item Value Threshold Converged? Maximum Force 0.010249 0.000450 NO RMS Force 0.002561 0.000300 NO Maximum Displacement 0.411368 0.001800 NO RMS Displacement 0.098145 0.001200 NO Predicted change in Energy=-7.014648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612395 -1.087058 -0.312829 2 6 0 1.524285 -1.340289 0.443087 3 6 0 0.538896 -0.298707 0.738819 4 6 0 0.785695 1.054227 0.201161 5 6 0 1.968047 1.236231 -0.643615 6 6 0 2.835409 0.231494 -0.881129 7 1 0 -1.284544 0.201601 1.748416 8 1 0 3.356492 -1.854175 -0.524559 9 1 0 1.340562 -2.321305 0.877303 10 6 0 -0.640496 -0.575537 1.342820 11 6 0 -0.113722 2.050530 0.374064 12 1 0 2.118023 2.230088 -1.064917 13 1 0 3.722860 0.369690 -1.494560 14 1 0 -0.046030 2.986956 -0.164202 15 16 0 -2.014767 -0.365989 -0.585212 16 8 0 -2.922896 -1.110031 0.211673 17 8 0 -1.650837 1.004171 -0.801694 18 1 0 -0.978146 -1.554738 1.669703 19 1 0 -0.910115 2.042760 1.103121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348896 0.000000 3 C 2.454967 1.464016 0.000000 4 C 2.861139 2.517489 1.476623 0.000000 5 C 2.433572 2.831308 2.511898 1.464489 0.000000 6 C 1.453024 2.437846 2.859950 2.459586 1.348416 7 H 4.592985 3.459889 2.143484 2.721554 4.167928 8 H 1.089485 2.134806 3.457521 3.948983 3.390068 9 H 2.134793 1.088435 2.180081 3.487013 3.919565 10 C 3.685665 2.465896 1.353668 2.448170 3.746055 11 C 4.212837 3.766362 2.465333 1.353317 2.456118 12 H 3.437077 3.920994 3.484525 2.181903 1.089835 13 H 2.179847 3.392968 3.946184 3.459913 2.134097 14 H 4.866919 4.643247 3.457335 2.135580 2.711343 15 S 4.690923 3.812027 2.877286 3.236971 4.293405 16 O 5.560133 4.459147 3.594458 4.293922 5.491611 17 O 4.773613 4.138524 2.977516 2.635321 3.629761 18 H 4.128092 2.795127 2.178434 3.474830 4.671295 19 H 4.920239 4.219831 2.777556 2.160209 3.461993 6 7 8 9 10 6 C 0.000000 7 H 4.887679 0.000000 8 H 2.179148 5.561640 0.000000 9 H 3.441429 3.743671 2.499480 0.000000 10 C 4.204659 1.087772 4.593249 2.681232 0.000000 11 C 3.685345 2.584223 5.300625 4.634774 2.848193 12 H 2.131384 4.858710 4.301976 5.009176 4.612825 13 H 1.087642 5.968186 2.453712 4.306104 5.289901 14 H 4.050832 3.598643 5.928201 5.584354 3.913549 15 S 4.895789 2.510220 5.573939 4.149752 2.376939 16 O 6.012651 2.601184 6.366043 4.481888 2.602792 17 O 4.552993 2.698399 5.772373 4.777688 2.848721 18 H 4.923471 1.784601 4.867601 2.567476 1.086137 19 H 4.609434 1.986572 6.003281 4.915446 2.643034 11 12 13 14 15 11 C 0.000000 12 H 2.661502 0.000000 13 H 4.586539 2.494229 0.000000 14 H 1.082223 2.463181 4.777496 0.000000 15 S 3.220830 4.904048 5.855638 3.910935 0.000000 16 O 4.231663 6.180368 7.019037 5.020253 1.418916 17 O 2.199999 3.971960 5.455204 2.629304 1.434102 18 H 3.927323 5.602617 5.984600 4.985883 2.751790 19 H 1.079735 3.728954 5.568803 1.801182 3.142100 16 17 18 19 16 O 0.000000 17 O 2.667377 0.000000 18 H 2.470965 3.620543 0.000000 19 H 3.845264 2.292522 3.642476 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 2.584882 -1.252272 -0.410012 2 6 0 1.440572 -1.576652 0.226269 3 6 0 0.518488 -0.549251 0.713662 4 6 0 0.892753 0.864290 0.508131 5 6 0 2.130710 1.131548 -0.227235 6 6 0 2.934679 0.136736 -0.654094 7 1 0 -1.317485 -0.137380 1.740350 8 1 0 3.281936 -2.011839 -0.762361 9 1 0 1.161957 -2.611155 0.418277 10 6 0 -0.709915 -0.854887 1.193275 11 6 0 0.059873 1.868065 0.868982 12 1 0 2.375931 2.178444 -0.405041 13 1 0 3.862825 0.334251 -1.185601 14 1 0 0.225540 2.892273 0.561153 15 16 0 -1.955041 -0.104685 -0.687336 16 8 0 -2.958110 -0.929849 -0.116125 17 8 0 -1.480897 1.243843 -0.571980 18 1 0 -1.135657 -1.850725 1.275393 19 1 0 -0.774600 1.763683 1.546172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8648658 0.7331317 0.6217026 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 338.9182019599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999672 -0.019866 -0.011204 -0.011642 Ang= -2.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.149927488559E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0000 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 0.001613468 -0.000177424 -0.001149283 2 6 -0.001692918 -0.000120306 0.001878901 3 6 0.003020719 0.002471027 -0.002969917 4 6 0.005218287 -0.005471538 0.000725143 5 6 -0.001905162 0.002341911 0.000513749 6 6 0.002068020 -0.001459309 -0.000490031 7 1 0.000537810 0.000041679 0.002990552 8 1 0.000083837 -0.000374571 0.000041667 9 1 0.000092866 -0.000636774 0.000159087 10 6 0.000835835 -0.003251113 0.010353483 11 6 0.004641376 0.007664079 0.001273114 12 1 0.000226943 0.000489620 -0.000192836 13 1 0.000197766 0.000115110 -0.000311707 14 1 -0.000208599 0.000951328 -0.000052246 15 16 0.001819357 -0.000099688 -0.004837428 16 8 -0.009247666 0.002270555 -0.005636519 17 8 -0.010691237 -0.003508609 -0.003147085 18 1 0.005543814 0.000074384 0.001036758 19 1 -0.002154514 -0.001320363 -0.000185401 ------------------------------------------------------------------- Cartesian Forces: Max 0.010691237 RMS 0.003360423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007867257 RMS 0.001751376 Search for a local minimum. Step number 3 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.67D-03 DEPred=-7.01D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.16D-01 DXNew= 8.4853D-01 2.1482D+00 Trust test= 1.24D+00 RLast= 7.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01199 0.01630 0.01673 0.01782 0.01878 Eigenvalues --- 0.02040 0.02075 0.02090 0.02142 0.02397 Eigenvalues --- 0.02405 0.02964 0.03785 0.05473 0.06334 Eigenvalues --- 0.06569 0.10239 0.10811 0.11983 0.12157 Eigenvalues --- 0.13701 0.15293 0.15999 0.16000 0.16000 Eigenvalues --- 0.16042 0.21886 0.21998 0.22584 0.23634 Eigenvalues --- 0.24262 0.34309 0.34774 0.34800 0.34839 Eigenvalues --- 0.34866 0.35067 0.35442 0.35485 0.35591 Eigenvalues --- 0.35729 0.36775 0.38786 0.48623 0.51417 Eigenvalues --- 0.51830 0.53629 0.90028 1.038191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38846834D-03 EMin= 1.19927629D-02 Quartic linear search produced a step of 0.30876. Iteration 1 RMS(Cart)= 0.04337506 RMS(Int)= 0.00270910 Iteration 2 RMS(Cart)= 0.00214759 RMS(Int)= 0.00100607 Iteration 3 RMS(Cart)= 0.00000841 RMS(Int)= 0.00100605 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100605 Iteration 1 RMS(Cart)= 0.00020653 RMS(Int)= 0.00016336 Iteration 2 RMS(Cart)= 0.00009450 RMS(Int)= 0.00018234 Iteration 3 RMS(Cart)= 0.00004189 RMS(Int)= 0.00020075 Iteration 4 RMS(Cart)= 0.00001847 RMS(Int)= 0.00021027 Iteration 5 RMS(Cart)= 0.00000814 RMS(Int)= 0.00021470 Iteration 6 RMS(Cart)= 0.00000359 RMS(Int)= 0.00021669 Iteration 7 RMS(Cart)= 0.00000158 RMS(Int)= 0.00021757 Iteration 8 RMS(Cart)= 0.00000070 RMS(Int)= 0.00021797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54904 0.00251 -0.00169 0.00503 0.00335 2.55240 R2 2.74582 0.00094 -0.00044 0.00474 0.00432 2.75014 R3 2.05883 0.00031 -0.00014 0.00101 0.00088 2.05971 R4 2.76659 0.00051 -0.00110 0.00476 0.00365 2.77024 R5 2.05684 0.00062 -0.00058 0.00238 0.00180 2.05864 R6 2.79041 0.00009 0.00245 0.00517 0.00577 2.79618 R7 2.55806 0.00565 -0.00506 0.01104 0.00549 2.56355 R8 2.76748 0.00037 -0.00021 0.00420 0.00397 2.77146 R9 2.55740 0.00599 -0.00506 0.01250 0.00613 2.56353 R10 2.54814 0.00295 -0.00227 0.00687 0.00460 2.55274 R11 2.05949 0.00055 -0.00032 0.00214 0.00181 2.06130 R12 2.05535 0.00035 0.00001 0.00120 0.00120 2.05655 R13 2.05559 0.00083 0.00321 0.00135 0.00456 2.06015 R14 4.49176 0.00672 0.00000 0.00000 0.00000 4.49176 R15 4.91856 0.00347 0.11385 0.05716 0.16908 5.08764 R16 2.05250 -0.00219 0.00009 -0.00341 -0.00345 2.04905 R17 2.04511 0.00084 0.00028 0.00223 0.00251 2.04761 R18 4.15740 0.00787 0.00000 0.00000 0.00000 4.15740 R19 2.04040 0.00147 -0.00063 0.00383 0.00320 2.04360 R20 2.68136 0.00042 -0.00249 -0.00079 -0.00232 2.67905 R21 2.71006 -0.00137 -0.00666 -0.00217 -0.00738 2.70268 R22 4.66945 0.00555 0.07878 0.14926 0.22745 4.89690 A1 2.10988 -0.00009 -0.00029 0.00002 -0.00040 2.10947 A2 2.12664 -0.00018 0.00193 -0.00226 -0.00027 2.12637 A3 2.04667 0.00028 -0.00165 0.00225 0.00067 2.04733 A4 2.12067 0.00019 0.00053 0.00202 0.00238 2.12306 A5 2.12813 -0.00034 0.00262 -0.00383 -0.00112 2.12701 A6 2.03425 0.00014 -0.00314 0.00172 -0.00134 2.03291 A7 2.05535 -0.00028 0.00006 -0.00258 -0.00231 2.05304 A8 2.13064 -0.00070 0.00430 -0.01139 -0.00690 2.12375 A9 2.08916 0.00100 -0.00434 0.01496 0.01014 2.09929 A10 2.04749 0.00111 -0.00192 0.00234 0.00068 2.04817 A11 2.11405 -0.00129 -0.00023 0.00281 0.00127 2.11532 A12 2.11621 0.00013 0.00218 -0.00596 -0.00282 2.11339 A13 2.12742 -0.00045 0.00114 -0.00034 0.00061 2.12804 A14 2.03468 0.00035 -0.00195 0.00149 -0.00038 2.03431 A15 2.12104 0.00011 0.00083 -0.00114 -0.00022 2.12081 A16 2.10429 -0.00046 0.00030 -0.00112 -0.00095 2.10334 A17 2.05006 0.00034 -0.00148 0.00178 0.00037 2.05042 A18 2.12883 0.00012 0.00118 -0.00065 0.00059 2.12942 A19 2.13663 0.00064 0.00223 0.01153 0.01470 2.15134 A20 2.22950 -0.00098 0.02742 -0.00066 0.02578 2.25528 A21 2.20124 -0.00158 0.01204 -0.02247 -0.01185 2.18939 A22 1.35877 0.00081 -0.03861 0.01363 -0.02410 1.33467 A23 1.92603 0.00079 -0.00986 -0.00295 -0.01444 1.91159 A24 2.13164 0.00125 -0.00054 0.00719 0.00504 2.13668 A25 1.61674 0.00150 0.04289 0.01691 0.05741 1.67415 A26 2.17873 -0.00130 0.00395 -0.00571 0.00046 2.17918 A27 1.76138 -0.00024 -0.00179 0.00635 0.00604 1.76742 A28 1.96947 0.00008 -0.00211 -0.00100 -0.00412 1.96535 A29 1.41223 -0.00213 -0.05669 -0.03212 -0.08945 1.32278 A30 2.41612 -0.00148 0.02484 -0.01640 0.00491 2.42103 A31 1.13201 0.00141 -0.03588 -0.01805 -0.05355 1.07846 A32 1.49276 0.00023 -0.03275 -0.03149 -0.06472 1.42804 A33 2.15441 -0.00107 -0.00283 -0.00274 -0.00277 2.15164 D1 -0.01703 0.00005 0.00184 0.00206 0.00374 -0.01328 D2 -3.14125 0.00027 0.00128 0.00804 0.00892 -3.13234 D3 3.12604 -0.00009 0.00190 -0.00329 -0.00131 3.12473 D4 0.00181 0.00012 0.00134 0.00269 0.00387 0.00568 D5 0.02027 -0.00027 0.00329 -0.00518 -0.00169 0.01858 D6 -3.12528 -0.00002 0.00246 -0.00137 0.00127 -3.12401 D7 -3.12273 -0.00013 0.00323 -0.00007 0.00313 -3.11959 D8 0.01491 0.00012 0.00240 0.00374 0.00609 0.02100 D9 -0.01895 0.00030 -0.00755 0.00432 -0.00346 -0.02241 D10 2.98626 0.00051 -0.00770 0.01397 0.00542 2.99168 D11 3.10617 0.00010 -0.00696 -0.00141 -0.00837 3.09780 D12 -0.17181 0.00030 -0.00711 0.00824 0.00051 -0.17129 D13 0.05026 -0.00041 0.00815 -0.00749 0.00121 0.05146 D14 3.08133 -0.00089 0.00857 -0.01622 -0.00739 3.07394 D15 -2.95832 -0.00048 0.00761 -0.01480 -0.00618 -2.96450 D16 0.07276 -0.00095 0.00802 -0.02353 -0.01478 0.05798 D17 2.91763 -0.00183 0.01653 -0.06593 -0.04932 2.86830 D18 -1.61749 -0.00082 -0.01599 -0.03579 -0.05150 -1.66899 D19 0.00637 -0.00099 -0.00413 0.01618 0.01282 0.01920 D20 -0.36292 -0.00172 0.01673 -0.05748 -0.04120 -0.40412 D21 1.38515 -0.00072 -0.01579 -0.02734 -0.04337 1.34178 D22 3.00902 -0.00088 -0.00393 0.02462 0.02095 3.02997 D23 -0.04909 0.00023 -0.00349 0.00468 0.00066 -0.04843 D24 3.10224 0.00000 -0.00521 0.00435 -0.00115 3.10108 D25 -3.08002 0.00080 -0.00375 0.01283 0.00897 -3.07105 D26 0.07131 0.00058 -0.00547 0.01250 0.00716 0.07847 D27 -2.93448 -0.00008 -0.00304 0.00720 0.00506 -2.92942 D28 -1.10810 0.00089 0.02222 0.02752 0.05266 -1.05544 D29 0.30142 -0.00057 -0.01746 0.00050 -0.01662 0.28479 D30 0.09223 -0.00052 -0.00288 -0.00133 -0.00363 0.08860 D31 1.91861 0.00045 0.02238 0.01899 0.04397 1.96258 D32 -2.95506 -0.00101 -0.01729 -0.00803 -0.02531 -2.98037 D33 0.01428 0.00008 -0.00227 0.00154 -0.00057 0.01371 D34 -3.12317 -0.00018 -0.00140 -0.00246 -0.00367 -3.12684 D35 -3.13752 0.00033 -0.00049 0.00190 0.00133 -3.13619 D36 0.00821 0.00006 0.00038 -0.00209 -0.00177 0.00644 D37 -0.41398 0.00078 -0.03166 0.03847 0.00564 -0.40833 D38 1.71173 0.00200 -0.04985 0.06373 0.01143 1.72317 D39 0.86495 -0.00192 -0.03527 -0.02299 -0.05876 0.80619 D40 3.01949 -0.00028 -0.02665 -0.00997 -0.03565 2.98384 D41 -1.31440 -0.00048 -0.03931 -0.01623 -0.05244 -1.36684 D42 -1.51205 -0.00106 -0.04157 -0.05289 -0.09608 -1.60813 D43 -1.75264 -0.00131 -0.02190 -0.06118 -0.08590 -1.83854 D44 1.54215 0.00226 0.08025 0.06305 0.14397 1.68612 Item Value Threshold Converged? Maximum Force 0.005698 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.210576 0.001800 NO RMS Displacement 0.043680 0.001200 NO Predicted change in Energy=-1.604405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.640090 -1.086637 -0.306080 2 6 0 1.543370 -1.342356 0.439655 3 6 0 0.548111 -0.304488 0.724774 4 6 0 0.798677 1.052077 0.189623 5 6 0 1.992148 1.238503 -0.642102 6 6 0 2.866838 0.234990 -0.871607 7 1 0 -1.280055 0.160124 1.770258 8 1 0 3.389812 -1.851817 -0.507094 9 1 0 1.361625 -2.323038 0.877828 10 6 0 -0.633368 -0.595840 1.324367 11 6 0 -0.110575 2.047048 0.343080 12 1 0 2.143411 2.233859 -1.061885 13 1 0 3.759883 0.375502 -1.477477 14 1 0 -0.043102 2.984069 -0.196847 15 16 0 -2.090492 -0.329545 -0.534587 16 8 0 -3.034328 -1.082975 0.207951 17 8 0 -1.735309 1.039669 -0.745693 18 1 0 -0.944025 -1.580159 1.656542 19 1 0 -0.931598 2.030934 1.046747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350669 0.000000 3 C 2.459836 1.465948 0.000000 4 C 2.865418 2.519999 1.479675 0.000000 5 C 2.437009 2.834155 2.516826 1.466593 0.000000 6 C 1.455312 2.441106 2.866350 2.463967 1.350850 7 H 4.607942 3.464055 2.156639 2.759549 4.205911 8 H 1.089950 2.136640 3.462223 3.953732 3.394373 9 H 2.136539 1.089387 2.181691 3.490263 3.923305 10 C 3.689819 2.465398 1.356573 2.460493 3.758344 11 C 4.219899 3.772654 2.471696 1.356560 2.458815 12 H 3.441457 3.924792 3.490035 2.184306 1.090795 13 H 2.182649 3.396964 3.953199 3.464927 2.137174 14 H 4.876689 4.651880 3.466053 2.142555 2.717995 15 S 4.796229 3.896138 2.923841 3.283391 4.374732 16 O 5.697654 4.590891 3.702299 4.387563 5.601545 17 O 4.884522 4.222420 3.030353 2.701120 3.734193 18 H 4.115985 2.779298 2.173016 3.481024 4.674369 19 H 4.930146 4.227660 2.783415 2.164873 3.468205 6 7 8 9 10 6 C 0.000000 7 H 4.917497 0.000000 8 H 2.182002 5.571525 0.000000 9 H 3.445243 3.733765 2.500720 0.000000 10 C 4.214739 1.090186 4.595400 2.676305 0.000000 11 C 3.691071 2.639129 5.308168 4.642303 2.867245 12 H 2.134252 4.903216 4.307442 5.013880 4.627300 13 H 1.088279 5.999596 2.457549 4.310594 5.300424 14 H 4.059617 3.657077 5.938598 5.594066 3.934241 15 S 5.000741 2.491766 5.687865 4.229190 2.376939 16 O 6.142169 2.657738 6.509376 4.616372 2.692266 17 O 4.673662 2.703861 5.889353 4.851249 2.859076 18 H 4.920262 1.776072 4.851522 2.544462 1.084311 19 H 4.618833 2.035882 6.013714 4.923868 2.658186 11 12 13 14 15 11 C 0.000000 12 H 2.662570 0.000000 13 H 4.592270 2.497837 0.000000 14 H 1.083550 2.468187 4.786161 0.000000 15 S 3.215364 4.977451 5.967665 3.909720 0.000000 16 O 4.285281 6.278762 7.150464 5.064794 1.417691 17 O 2.200000 4.070692 5.583347 2.635429 1.430198 18 H 3.946701 5.609710 5.981090 5.007883 2.771186 19 H 1.081428 3.734058 5.578724 1.801227 3.068470 16 17 18 19 16 O 0.000000 17 O 2.665053 0.000000 18 H 2.591326 3.641478 0.000000 19 H 3.849867 2.200318 3.662239 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 2.646812 -1.233676 -0.416210 2 6 0 1.496282 -1.574498 0.203813 3 6 0 0.552811 -0.561139 0.685447 4 6 0 0.916533 0.860500 0.495481 5 6 0 2.164003 1.146998 -0.220501 6 6 0 2.986337 0.162883 -0.644857 7 1 0 -1.298789 -0.219322 1.737031 8 1 0 3.357781 -1.984092 -0.761736 9 1 0 1.229861 -2.614098 0.390935 10 6 0 -0.676196 -0.896347 1.151780 11 6 0 0.063492 1.856535 0.842598 12 1 0 2.399927 2.198795 -0.387527 13 1 0 3.918927 0.374415 -1.164359 14 1 0 0.219039 2.885815 0.541816 15 16 0 -2.007525 -0.099275 -0.648797 16 8 0 -3.036357 -0.933283 -0.143045 17 8 0 -1.556933 1.251669 -0.516946 18 1 0 -1.065362 -1.905391 1.229965 19 1 0 -0.795105 1.737647 1.489255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8972060 0.7074290 0.5986457 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 337.3086377043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.006465 -0.002933 -0.003080 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.805359690844E-03 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0000 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 0.000208701 0.001532386 -0.000323011 2 6 -0.001085622 0.001117227 0.000786829 3 6 0.001620826 0.004352272 -0.003662932 4 6 0.001688468 -0.005337083 0.000067991 5 6 -0.001350200 0.000013697 0.001137865 6 6 -0.000464432 -0.001115127 0.000537577 7 1 0.002188343 0.000115408 0.000721938 8 1 -0.000219956 -0.000047359 0.000030019 9 1 0.000105165 -0.000210998 -0.000352683 10 6 0.001203857 -0.001264942 0.010407599 11 6 0.005321343 0.004250732 0.001130913 12 1 0.000192934 -0.000137796 0.000152096 13 1 -0.000247666 0.000089360 0.000098689 14 1 0.000302185 0.000021417 0.000378926 15 16 0.001673223 -0.004035720 -0.004425232 16 8 -0.006967313 0.002701182 -0.003568897 17 8 -0.008351544 -0.000570848 -0.003711193 18 1 0.004527981 -0.000914722 -0.000227121 19 1 -0.000346292 -0.000559086 0.000820626 ------------------------------------------------------------------- Cartesian Forces: Max 0.010407599 RMS 0.002826272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007191194 RMS 0.001389727 Search for a local minimum. Step number 4 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.30D-03 DEPred=-1.60D-03 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 1.4270D+00 1.2064D+00 Trust test= 1.44D+00 RLast= 4.02D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00852 0.01273 0.01634 0.01674 0.01874 Eigenvalues --- 0.02040 0.02066 0.02090 0.02136 0.02365 Eigenvalues --- 0.02401 0.02809 0.03686 0.05293 0.06256 Eigenvalues --- 0.06681 0.10225 0.10500 0.11752 0.12216 Eigenvalues --- 0.13522 0.15737 0.15999 0.16000 0.16002 Eigenvalues --- 0.16046 0.21758 0.21999 0.22585 0.23723 Eigenvalues --- 0.24252 0.34553 0.34787 0.34803 0.34863 Eigenvalues --- 0.34963 0.35095 0.35442 0.35458 0.35591 Eigenvalues --- 0.35911 0.36801 0.40107 0.48558 0.51540 Eigenvalues --- 0.51810 0.55244 0.90569 1.041101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56913563D-03 EMin= 8.51700325D-03 Quartic linear search produced a step of 0.87413. Iteration 1 RMS(Cart)= 0.04240514 RMS(Int)= 0.00931328 Iteration 2 RMS(Cart)= 0.00783297 RMS(Int)= 0.00098003 Iteration 3 RMS(Cart)= 0.00007575 RMS(Int)= 0.00097622 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00097622 Iteration 1 RMS(Cart)= 0.00019437 RMS(Int)= 0.00013667 Iteration 2 RMS(Cart)= 0.00007908 RMS(Int)= 0.00015245 Iteration 3 RMS(Cart)= 0.00003358 RMS(Int)= 0.00016723 Iteration 4 RMS(Cart)= 0.00001432 RMS(Int)= 0.00017461 Iteration 5 RMS(Cart)= 0.00000611 RMS(Int)= 0.00017792 Iteration 6 RMS(Cart)= 0.00000261 RMS(Int)= 0.00017937 Iteration 7 RMS(Cart)= 0.00000111 RMS(Int)= 0.00017999 Iteration 8 RMS(Cart)= 0.00000048 RMS(Int)= 0.00018025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55240 -0.00036 0.00293 -0.00379 -0.00093 2.55147 R2 2.75014 -0.00173 0.00378 -0.00828 -0.00459 2.74555 R3 2.05971 -0.00012 0.00077 -0.00113 -0.00037 2.05934 R4 2.77024 -0.00150 0.00319 -0.00627 -0.00305 2.76719 R5 2.05864 0.00003 0.00157 -0.00066 0.00091 2.05956 R6 2.79618 -0.00341 0.00504 -0.01755 -0.01274 2.78345 R7 2.56355 0.00171 0.00480 -0.00155 0.00278 2.56634 R8 2.77146 -0.00205 0.00347 -0.00918 -0.00565 2.76581 R9 2.56353 0.00095 0.00536 -0.00667 -0.00121 2.56232 R10 2.55274 -0.00077 0.00402 -0.00552 -0.00154 2.55120 R11 2.06130 -0.00016 0.00159 -0.00150 0.00008 2.06138 R12 2.05655 -0.00025 0.00105 -0.00176 -0.00070 2.05585 R13 2.06015 -0.00092 0.00399 -0.00607 -0.00208 2.05807 R14 4.49176 0.00479 0.00000 0.00000 -0.00001 4.49176 R15 5.08764 0.00259 0.14780 0.05766 0.20507 5.29272 R16 2.04905 -0.00106 -0.00302 0.00029 -0.00315 2.04590 R17 2.04761 -0.00015 0.00219 -0.00218 0.00002 2.04763 R18 4.15740 0.00719 0.00000 0.00000 0.00000 4.15740 R19 2.04360 0.00081 0.00280 0.00136 0.00416 2.04776 R20 2.67905 0.00018 -0.00202 0.00026 -0.00140 2.67764 R21 2.70268 0.00118 -0.00645 0.00308 -0.00281 2.69987 R22 4.89690 0.00401 0.19882 0.10823 0.30949 5.20639 A1 2.10947 -0.00011 -0.00035 -0.00030 -0.00074 2.10873 A2 2.12637 -0.00011 -0.00023 -0.00104 -0.00123 2.12514 A3 2.04733 0.00022 0.00058 0.00135 0.00197 2.04930 A4 2.12306 -0.00006 0.00208 0.00011 0.00223 2.12529 A5 2.12701 -0.00029 -0.00098 -0.00296 -0.00396 2.12305 A6 2.03291 0.00035 -0.00117 0.00287 0.00166 2.03457 A7 2.05304 -0.00020 -0.00202 -0.00132 -0.00334 2.04970 A8 2.12375 -0.00089 -0.00603 -0.00765 -0.01376 2.10999 A9 2.09929 0.00113 0.00886 0.00936 0.01815 2.11744 A10 2.04817 0.00093 0.00060 0.00492 0.00531 2.05348 A11 2.11532 -0.00028 0.00111 -0.00058 0.00118 2.11650 A12 2.11339 -0.00064 -0.00246 -0.00373 -0.00672 2.10668 A13 2.12804 -0.00022 0.00054 -0.00087 -0.00022 2.12781 A14 2.03431 0.00025 -0.00033 0.00165 0.00126 2.03557 A15 2.12081 -0.00003 -0.00019 -0.00077 -0.00102 2.11979 A16 2.10334 -0.00032 -0.00083 -0.00157 -0.00245 2.10089 A17 2.05042 0.00030 0.00032 0.00199 0.00234 2.05276 A18 2.12942 0.00002 0.00052 -0.00042 0.00012 2.12954 A19 2.15134 -0.00099 0.01285 -0.00433 0.00878 2.16012 A20 2.25528 -0.00192 0.02253 -0.01579 0.00337 2.25865 A21 2.18939 -0.00137 -0.01036 -0.01804 -0.02846 2.16093 A22 1.33467 0.00213 -0.02106 0.00910 -0.01126 1.32342 A23 1.91159 0.00243 -0.01262 0.01970 0.00462 1.91621 A24 2.13668 0.00081 0.00441 0.00134 0.00411 2.14079 A25 1.67415 -0.00022 0.05019 -0.00157 0.04823 1.72238 A26 2.17918 -0.00120 0.00040 -0.00567 -0.00361 2.17557 A27 1.76742 -0.00029 0.00528 0.00937 0.01439 1.78181 A28 1.96535 0.00036 -0.00360 0.00378 -0.00005 1.96530 A29 1.32278 0.00065 -0.07819 -0.00001 -0.07876 1.24402 A30 2.42103 -0.00314 0.00429 -0.03640 -0.03548 2.38555 A31 1.07846 0.00096 -0.04681 -0.01835 -0.06561 1.01284 A32 1.42804 -0.00023 -0.05658 -0.03444 -0.08944 1.33860 A33 2.15164 -0.00211 -0.00242 -0.01002 -0.01467 2.13697 D1 -0.01328 0.00008 0.00327 -0.00333 -0.00032 -0.01361 D2 -3.13234 0.00015 0.00779 -0.00437 0.00319 -3.12915 D3 3.12473 -0.00001 -0.00114 -0.00007 -0.00131 3.12342 D4 0.00568 0.00006 0.00338 -0.00111 0.00220 0.00788 D5 0.01858 -0.00017 -0.00148 -0.00386 -0.00538 0.01320 D6 -3.12401 -0.00011 0.00111 -0.00476 -0.00350 -3.12751 D7 -3.11959 -0.00009 0.00274 -0.00698 -0.00442 -3.12402 D8 0.02100 -0.00003 0.00533 -0.00787 -0.00254 0.01846 D9 -0.02241 0.00025 -0.00302 0.01717 0.01451 -0.00790 D10 2.99168 0.00066 0.00474 0.02134 0.02547 3.01715 D11 3.09780 0.00018 -0.00731 0.01809 0.01110 3.10890 D12 -0.17129 0.00058 0.00045 0.02226 0.02205 -0.14924 D13 0.05146 -0.00046 0.00105 -0.02336 -0.02253 0.02893 D14 3.07394 -0.00038 -0.00646 -0.01781 -0.02512 3.04882 D15 -2.96450 -0.00071 -0.00540 -0.02619 -0.03109 -2.99559 D16 0.05798 -0.00062 -0.01292 -0.02063 -0.03368 0.02430 D17 2.86830 -0.00049 -0.04312 -0.01316 -0.05602 2.81229 D18 -1.66899 0.00027 -0.04502 -0.01619 -0.06216 -1.73115 D19 0.01920 -0.00122 0.01121 -0.00388 0.00557 0.02477 D20 -0.40412 -0.00018 -0.03601 -0.00969 -0.04629 -0.45041 D21 1.34178 0.00058 -0.03791 -0.01272 -0.05244 1.28934 D22 3.02997 -0.00090 0.01831 -0.00041 0.01530 3.04526 D23 -0.04843 0.00040 0.00058 0.01739 0.01793 -0.03051 D24 3.10108 0.00025 -0.00101 0.01642 0.01535 3.11643 D25 -3.07105 0.00029 0.00784 0.01162 0.01993 -3.05112 D26 0.07847 0.00014 0.00626 0.01065 0.01735 0.09582 D27 -2.92942 -0.00069 0.00442 -0.00849 -0.00368 -2.93310 D28 -1.05544 -0.00096 0.04603 0.00229 0.05026 -1.00519 D29 0.28479 -0.00025 -0.01453 0.00152 -0.01252 0.27227 D30 0.08860 -0.00050 -0.00317 -0.00213 -0.00550 0.08310 D31 1.96258 -0.00076 0.03844 0.00865 0.04843 2.01101 D32 -2.98037 -0.00005 -0.02212 0.00788 -0.01435 -2.99471 D33 0.01371 -0.00011 -0.00050 -0.00381 -0.00405 0.00966 D34 -3.12684 -0.00017 -0.00320 -0.00287 -0.00602 -3.13286 D35 -3.13619 0.00005 0.00116 -0.00278 -0.00134 -3.13753 D36 0.00644 -0.00001 -0.00154 -0.00185 -0.00331 0.00314 D37 -0.40833 0.00240 0.00493 0.05191 0.05423 -0.35411 D38 1.72317 0.00240 0.00999 0.05002 0.05735 1.78052 D39 0.80619 -0.00139 -0.05137 0.00288 -0.04893 0.75726 D40 2.98384 -0.00068 -0.03116 0.00628 -0.02350 2.96034 D41 -1.36684 -0.00017 -0.04584 0.00837 -0.03571 -1.40254 D42 -1.60813 0.00004 -0.08399 -0.03951 -0.12262 -1.73076 D43 -1.83854 -0.00102 -0.07509 -0.05693 -0.12997 -1.96850 D44 1.68612 0.00142 0.12585 0.04325 0.16718 1.85331 Item Value Threshold Converged? Maximum Force 0.003806 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.224085 0.001800 NO RMS Displacement 0.043969 0.001200 NO Predicted change in Energy=-1.305226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.654067 -1.081347 -0.303475 2 6 0 1.548143 -1.338664 0.427075 3 6 0 0.553157 -0.302420 0.710752 4 6 0 0.806408 1.046344 0.175736 5 6 0 2.012653 1.242244 -0.629704 6 6 0 2.891175 0.242042 -0.854188 7 1 0 -1.254235 0.122264 1.818651 8 1 0 3.402717 -1.848343 -0.500475 9 1 0 1.362567 -2.323224 0.856051 10 6 0 -0.619551 -0.610544 1.322394 11 6 0 -0.111687 2.036430 0.299657 12 1 0 2.171219 2.241415 -1.037676 13 1 0 3.792322 0.387939 -1.445956 14 1 0 -0.038203 2.972932 -0.240402 15 16 0 -2.137295 -0.316734 -0.483140 16 8 0 -3.152908 -1.027527 0.203187 17 8 0 -1.799770 1.052618 -0.711527 18 1 0 -0.882945 -1.607284 1.652922 19 1 0 -0.956720 2.011779 0.977569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350179 0.000000 3 C 2.459514 1.464334 0.000000 4 C 2.858418 2.510300 1.472936 0.000000 5 C 2.432470 2.827302 2.512556 1.463604 0.000000 6 C 1.452881 2.438032 2.865625 2.460467 1.350037 7 H 4.607269 3.453132 2.162051 2.792731 4.233362 8 H 1.089756 2.135314 3.460772 3.946808 3.391269 9 H 2.134182 1.089870 2.181721 3.482259 3.916968 10 C 3.685334 2.455739 1.358047 2.468494 3.764573 11 C 4.211139 3.763313 2.466015 1.355922 2.450971 12 H 3.436995 3.917994 3.485142 2.182492 1.090837 13 H 2.181671 3.394958 3.952237 3.461079 2.136195 14 H 4.867183 4.642400 3.461550 2.144360 2.711613 15 S 4.855313 3.931321 2.943486 3.310209 4.435534 16 O 5.829285 4.716653 3.810291 4.469662 5.703384 17 O 4.955500 4.268860 3.065170 2.753078 3.818012 18 H 4.076096 2.735882 2.157022 3.475303 4.659901 19 H 4.924051 4.219342 2.776046 2.164167 3.463045 6 7 8 9 10 6 C 0.000000 7 H 4.933847 0.000000 8 H 2.180939 5.563169 0.000000 9 H 3.441242 3.708728 2.495574 0.000000 10 C 4.217773 1.089083 4.586245 2.660741 0.000000 11 C 3.683526 2.697553 5.299312 4.635685 2.882774 12 H 2.132955 4.937929 4.304798 5.007599 4.635946 13 H 1.087907 6.016310 2.459000 4.307360 5.303335 14 H 4.051636 3.720852 5.928934 5.586916 3.952417 15 S 5.073009 2.504148 5.747857 4.250702 2.376936 16 O 6.265843 2.745305 6.644178 4.742845 2.800785 17 O 4.762599 2.750449 5.960368 4.884054 2.880254 18 H 4.893832 1.776699 4.802305 2.487951 1.082643 19 H 4.614499 2.089546 6.007482 4.917937 2.666301 11 12 13 14 15 11 C 0.000000 12 H 2.653702 0.000000 13 H 4.583227 2.496005 0.000000 14 H 1.083559 2.460144 4.775822 0.000000 15 S 3.202068 5.041322 6.048466 3.909860 0.000000 16 O 4.318120 6.369619 7.277324 5.089384 1.416948 17 O 2.200000 4.157927 5.679144 2.648146 1.428709 18 H 3.962678 5.601760 5.953326 5.027588 2.793147 19 H 1.083630 3.727995 5.573485 1.803037 2.991554 16 17 18 19 16 O 0.000000 17 O 2.644748 0.000000 18 H 2.755101 3.675087 0.000000 19 H 3.828875 2.117491 3.682276 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 2.686429 -1.217500 -0.424486 2 6 0 1.528187 -1.567141 0.174857 3 6 0 0.578042 -0.564346 0.660550 4 6 0 0.936082 0.853064 0.480835 5 6 0 2.195153 1.154418 -0.201853 6 6 0 3.027853 0.180205 -0.626257 7 1 0 -1.262832 -0.296641 1.762359 8 1 0 3.401114 -1.963681 -0.770906 9 1 0 1.263939 -2.610996 0.343254 10 6 0 -0.642855 -0.930085 1.129525 11 6 0 0.069080 1.844327 0.803681 12 1 0 2.432099 2.209207 -0.347464 13 1 0 3.967874 0.402507 -1.126741 14 1 0 0.225218 2.875940 0.511285 15 16 0 -2.036896 -0.108803 -0.611729 16 8 0 -3.127892 -0.893064 -0.161836 17 8 0 -1.611108 1.249157 -0.485792 18 1 0 -0.979765 -1.956801 1.196321 19 1 0 -0.813134 1.714928 1.419480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9420256 0.6880077 0.5825939 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 336.3599503114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004375 -0.002162 -0.001161 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.257299197381E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000935818 0.000337047 -0.000369144 2 6 -0.000607854 -0.000909781 0.000715386 3 6 0.000778237 0.002160274 -0.002658751 4 6 -0.000224914 -0.002815407 -0.000658707 5 6 -0.000056591 0.001151599 -0.000201292 6 6 0.000658402 -0.000833557 -0.000377143 7 1 0.001527706 0.000507015 -0.001268435 8 1 0.000021161 -0.000159268 -0.000040478 9 1 0.000017276 -0.000181157 -0.000417801 10 6 0.000802832 -0.000796077 0.010873610 11 6 0.002696952 0.005285796 0.002940396 12 1 0.000198628 0.000026840 0.000075079 13 1 0.000079069 0.000098937 0.000039954 14 1 0.000265444 -0.000133284 0.000339390 15 16 0.000971164 -0.006097828 -0.004059444 16 8 -0.005418457 0.001361981 -0.001100379 17 8 -0.005733848 0.001726035 -0.004945547 18 1 0.002149152 -0.001483556 -0.000541047 19 1 0.000939823 0.000754392 0.001654353 ------------------------------------------------------------------- Cartesian Forces: Max 0.010873610 RMS 0.002488393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007127695 RMS 0.001358921 Search for a local minimum. Step number 5 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.77D-03 DEPred=-1.31D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-01 DXNew= 2.0289D+00 1.5186D+00 Trust test= 1.35D+00 RLast= 5.06D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00607 0.01240 0.01630 0.01675 0.01870 Eigenvalues --- 0.02039 0.02063 0.02089 0.02127 0.02330 Eigenvalues --- 0.02400 0.02778 0.03634 0.05105 0.06345 Eigenvalues --- 0.06715 0.09623 0.10024 0.11650 0.12377 Eigenvalues --- 0.13562 0.14930 0.15998 0.16000 0.16001 Eigenvalues --- 0.16045 0.21761 0.21999 0.22586 0.24021 Eigenvalues --- 0.24290 0.34700 0.34790 0.34823 0.34867 Eigenvalues --- 0.34984 0.35112 0.35422 0.35458 0.35592 Eigenvalues --- 0.35901 0.36885 0.40628 0.48598 0.51501 Eigenvalues --- 0.51792 0.55998 0.91475 1.039721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.63659446D-04 EMin= 6.06561351D-03 Quartic linear search produced a step of 0.45549. Iteration 1 RMS(Cart)= 0.02490746 RMS(Int)= 0.00167796 Iteration 2 RMS(Cart)= 0.00144297 RMS(Int)= 0.00080041 Iteration 3 RMS(Cart)= 0.00000595 RMS(Int)= 0.00080040 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080040 Iteration 1 RMS(Cart)= 0.00022256 RMS(Int)= 0.00016312 Iteration 2 RMS(Cart)= 0.00009117 RMS(Int)= 0.00018184 Iteration 3 RMS(Cart)= 0.00003774 RMS(Int)= 0.00019882 Iteration 4 RMS(Cart)= 0.00001564 RMS(Int)= 0.00020702 Iteration 5 RMS(Cart)= 0.00000648 RMS(Int)= 0.00021059 Iteration 6 RMS(Cart)= 0.00000269 RMS(Int)= 0.00021210 Iteration 7 RMS(Cart)= 0.00000111 RMS(Int)= 0.00021273 Iteration 8 RMS(Cart)= 0.00000046 RMS(Int)= 0.00021300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55147 0.00113 -0.00042 0.00405 0.00355 2.55502 R2 2.74555 0.00010 -0.00209 0.00204 -0.00019 2.74536 R3 2.05934 0.00013 -0.00017 0.00079 0.00062 2.05996 R4 2.76719 0.00091 -0.00139 0.00507 0.00374 2.77093 R5 2.05956 0.00000 0.00042 0.00037 0.00078 2.06034 R6 2.78345 0.00057 -0.00580 0.00175 -0.00354 2.77991 R7 2.56634 0.00276 0.00127 0.00897 0.01021 2.57655 R8 2.76581 0.00095 -0.00257 0.00522 0.00272 2.76853 R9 2.56232 0.00271 -0.00055 0.00742 0.00730 2.56962 R10 2.55120 0.00109 -0.00070 0.00426 0.00350 2.55470 R11 2.06138 0.00003 0.00004 0.00054 0.00058 2.06197 R12 2.05585 0.00006 -0.00032 0.00057 0.00024 2.05609 R13 2.05807 -0.00113 -0.00095 -0.00378 -0.00473 2.05334 R14 4.49176 0.00357 0.00000 0.00000 0.00000 4.49176 R15 5.29272 0.00205 0.09341 0.03279 0.12647 5.41919 R16 2.04590 0.00028 -0.00144 0.00244 0.00079 2.04669 R17 2.04763 -0.00027 0.00001 -0.00060 -0.00059 2.04704 R18 4.15740 0.00713 0.00000 0.00000 0.00000 4.15740 R19 2.04776 0.00028 0.00190 0.00140 0.00329 2.05105 R20 2.67764 0.00161 -0.00064 0.00304 0.00202 2.67966 R21 2.69987 0.00442 -0.00128 0.00732 0.00595 2.70582 R22 5.20639 0.00216 0.14097 0.06651 0.20967 5.41605 A1 2.10873 0.00007 -0.00034 0.00060 0.00021 2.10894 A2 2.12514 -0.00011 -0.00056 -0.00113 -0.00167 2.12348 A3 2.04930 0.00004 0.00090 0.00053 0.00146 2.05076 A4 2.12529 -0.00004 0.00102 0.00010 0.00125 2.12654 A5 2.12305 -0.00023 -0.00181 -0.00233 -0.00420 2.11884 A6 2.03457 0.00028 0.00076 0.00230 0.00298 2.03756 A7 2.04970 0.00000 -0.00152 -0.00068 -0.00249 2.04721 A8 2.10999 -0.00042 -0.00627 -0.00290 -0.00974 2.10025 A9 2.11744 0.00045 0.00827 0.00372 0.01276 2.13020 A10 2.05348 -0.00002 0.00242 0.00110 0.00317 2.05665 A11 2.11650 0.00060 0.00054 0.00043 0.00224 2.11874 A12 2.10668 -0.00053 -0.00306 -0.00083 -0.00487 2.10180 A13 2.12781 0.00001 -0.00010 -0.00044 -0.00038 2.12743 A14 2.03557 0.00013 0.00057 0.00143 0.00192 2.03749 A15 2.11979 -0.00014 -0.00047 -0.00100 -0.00155 2.11825 A16 2.10089 -0.00001 -0.00112 -0.00027 -0.00143 2.09945 A17 2.05276 0.00008 0.00106 0.00080 0.00189 2.05465 A18 2.12954 -0.00007 0.00005 -0.00053 -0.00046 2.12908 A19 2.16012 -0.00144 0.00400 -0.00613 -0.00167 2.15845 A20 2.25865 -0.00221 0.00153 -0.02414 -0.02550 2.23314 A21 2.16093 -0.00028 -0.01296 -0.00818 -0.02045 2.14048 A22 1.32342 0.00197 -0.00513 0.00458 -0.00019 1.32323 A23 1.91621 0.00217 0.00210 0.01853 0.01919 1.93540 A24 2.14079 0.00041 0.00187 0.00002 0.00120 2.14199 A25 1.72238 -0.00213 0.02197 -0.01712 0.00568 1.72807 A26 2.17557 -0.00052 -0.00164 -0.00081 -0.00186 2.17371 A27 1.78181 0.00019 0.00655 0.00579 0.01187 1.79368 A28 1.96530 0.00007 -0.00002 0.00012 0.00012 1.96542 A29 1.24402 0.00282 -0.03587 0.02555 -0.01084 1.23318 A30 2.38555 -0.00336 -0.01616 -0.03355 -0.05140 2.33415 A31 1.01284 0.00069 -0.02989 -0.01054 -0.04093 0.97191 A32 1.33860 -0.00006 -0.04074 -0.02159 -0.06187 1.27673 A33 2.13697 -0.00177 -0.00668 -0.00628 -0.01582 2.12115 D1 -0.01361 0.00006 -0.00015 -0.00232 -0.00263 -0.01624 D2 -3.12915 -0.00003 0.00145 -0.00562 -0.00423 -3.13339 D3 3.12342 0.00003 -0.00060 -0.00072 -0.00143 3.12199 D4 0.00788 -0.00006 0.00100 -0.00403 -0.00303 0.00484 D5 0.01320 -0.00006 -0.00245 -0.00594 -0.00848 0.00472 D6 -3.12751 -0.00014 -0.00159 -0.00640 -0.00792 -3.13543 D7 -3.12402 -0.00003 -0.00202 -0.00747 -0.00962 -3.13364 D8 0.01846 -0.00011 -0.00116 -0.00793 -0.00906 0.00939 D9 -0.00790 0.00010 0.00661 0.01461 0.02157 0.01367 D10 3.01715 0.00038 0.01160 0.01624 0.02762 3.04477 D11 3.10890 0.00017 0.00505 0.01769 0.02300 3.13190 D12 -0.14924 0.00045 0.01005 0.01933 0.02905 -0.12019 D13 0.02893 -0.00025 -0.01026 -0.01859 -0.02919 -0.00026 D14 3.04882 0.00015 -0.01144 -0.01222 -0.02441 3.02441 D15 -2.99559 -0.00047 -0.01416 -0.01976 -0.03374 -3.02933 D16 0.02430 -0.00007 -0.01534 -0.01339 -0.02896 -0.00466 D17 2.81229 0.00103 -0.02552 0.01416 -0.01125 2.80104 D18 -1.73115 0.00088 -0.02831 -0.00439 -0.03355 -1.76471 D19 0.02477 -0.00107 0.00254 -0.00512 -0.00420 0.02057 D20 -0.45041 0.00129 -0.02109 0.01554 -0.00602 -0.45643 D21 1.28934 0.00113 -0.02388 -0.00302 -0.02833 1.26101 D22 3.04526 -0.00082 0.00697 -0.00374 0.00102 3.04628 D23 -0.03051 0.00026 0.00816 0.01135 0.01967 -0.01084 D24 3.11643 0.00029 0.00699 0.01397 0.02102 3.13744 D25 -3.05112 -0.00022 0.00908 0.00492 0.01442 -3.03670 D26 0.09582 -0.00019 0.00790 0.00754 0.01577 0.11159 D27 -2.93310 -0.00052 -0.00167 -0.00549 -0.00707 -2.94017 D28 -1.00519 -0.00169 0.02289 -0.01091 0.01261 -0.99257 D29 0.27227 0.00033 -0.00570 0.00865 0.00335 0.27562 D30 0.08310 -0.00007 -0.00251 0.00121 -0.00159 0.08150 D31 2.01101 -0.00124 0.02206 -0.00421 0.01809 2.02910 D32 -2.99471 0.00077 -0.00653 0.01535 0.00883 -2.98589 D33 0.00966 -0.00010 -0.00185 0.00105 -0.00063 0.00903 D34 -3.13286 -0.00002 -0.00274 0.00153 -0.00122 -3.13407 D35 -3.13753 -0.00014 -0.00061 -0.00169 -0.00204 -3.13957 D36 0.00314 -0.00006 -0.00151 -0.00121 -0.00262 0.00052 D37 -0.35411 0.00240 0.02470 0.04188 0.06391 -0.29020 D38 1.78052 0.00162 0.02612 0.03222 0.05639 1.83691 D39 0.75726 -0.00024 -0.02228 0.01911 -0.00319 0.75408 D40 2.96034 -0.00054 -0.01070 0.01468 0.00455 2.96490 D41 -1.40254 -0.00022 -0.01626 0.01583 0.00009 -1.40245 D42 -1.73076 0.00024 -0.05585 -0.02147 -0.07608 -1.80684 D43 -1.96850 -0.00074 -0.05920 -0.03513 -0.09182 -2.06032 D44 1.85331 0.00026 0.07615 0.01463 0.08794 1.94125 Item Value Threshold Converged? Maximum Force 0.004684 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.109574 0.001800 NO RMS Displacement 0.025337 0.001200 NO Predicted change in Energy=-6.823836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.654436 -1.080532 -0.308850 2 6 0 1.542688 -1.339396 0.415765 3 6 0 0.551710 -0.299543 0.710273 4 6 0 0.803559 1.045011 0.169187 5 6 0 2.020564 1.247600 -0.620878 6 6 0 2.901376 0.246864 -0.845149 7 1 0 -1.235595 0.109083 1.859589 8 1 0 3.398222 -1.851413 -0.510864 9 1 0 1.351849 -2.330132 0.828977 10 6 0 -0.611832 -0.617408 1.345990 11 6 0 -0.121566 2.035937 0.275117 12 1 0 2.187566 2.250565 -1.016819 13 1 0 3.809088 0.397330 -1.425876 14 1 0 -0.042660 2.971074 -0.265914 15 16 0 -2.130159 -0.332515 -0.460482 16 8 0 -3.210893 -0.980530 0.189796 17 8 0 -1.810424 1.038582 -0.721398 18 1 0 -0.843495 -1.624075 1.671530 19 1 0 -0.973319 2.013419 0.947458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352058 0.000000 3 C 2.463739 1.466310 0.000000 4 C 2.858705 2.508488 1.471064 0.000000 5 C 2.432971 2.827639 2.514587 1.465041 0.000000 6 C 1.452782 2.439705 2.870336 2.463078 1.351887 7 H 4.609734 3.449866 2.163876 2.809194 4.248707 8 H 1.090085 2.136308 3.464406 3.947660 3.393217 9 H 2.133749 1.090285 2.185773 3.482461 3.917834 10 C 3.690729 2.455308 1.363452 2.480289 3.778403 11 C 4.214212 3.765952 2.469236 1.359784 2.452144 12 H 3.437352 3.918671 3.487395 2.185279 1.091145 13 H 2.182898 3.397709 3.957180 3.463656 2.137708 14 H 4.867410 4.643077 3.464557 2.148283 2.711690 15 S 4.845087 3.907867 2.926461 3.301631 4.444209 16 O 5.887336 4.772460 3.858991 4.496562 5.743683 17 O 4.959417 4.265124 3.069192 2.761538 3.838003 18 H 4.056213 2.711430 2.150580 3.477621 4.658807 19 H 4.930663 4.225441 2.780604 2.168136 3.465472 6 7 8 9 10 6 C 0.000000 7 H 4.944605 0.000000 8 H 2.182056 5.561911 0.000000 9 H 3.441604 3.702269 2.492386 0.000000 10 C 4.229738 1.086579 4.588159 2.656458 0.000000 11 C 3.686999 2.732101 5.302657 4.641150 2.902993 12 H 2.133967 4.957590 4.306728 5.008809 4.652393 13 H 1.088037 6.027121 2.462296 4.308298 5.315775 14 H 4.052677 3.759235 5.929254 5.589832 3.974845 15 S 5.079370 2.525468 5.733462 4.216344 2.376936 16 O 6.319607 2.806647 6.702966 4.800894 2.867710 17 O 4.779456 2.802837 5.960402 4.873589 2.907408 18 H 4.884480 1.786882 4.775635 2.455188 1.083062 19 H 4.620327 2.127737 6.014482 4.928171 2.685284 11 12 13 14 15 11 C 0.000000 12 H 2.654667 0.000000 13 H 4.585679 2.496225 0.000000 14 H 1.083246 2.461077 4.775524 0.000000 15 S 3.191413 5.062071 6.061296 3.912699 0.000000 16 O 4.318598 6.406188 7.334099 5.085326 1.418016 17 O 2.200000 4.188090 5.699685 2.658380 1.431857 18 H 3.983320 5.606013 5.943612 5.050784 2.805192 19 H 1.085371 3.729050 5.578160 1.804300 2.970519 16 17 18 19 16 O 0.000000 17 O 2.620763 0.000000 18 H 2.866052 3.708207 0.000000 19 H 3.813728 2.106213 3.711131 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 2.691746 -1.213167 -0.433378 2 6 0 1.527564 -1.565026 0.157331 3 6 0 0.580342 -0.563744 0.657601 4 6 0 0.936880 0.851932 0.476571 5 6 0 2.206632 1.158182 -0.186969 6 6 0 3.042165 0.185074 -0.614220 7 1 0 -1.244730 -0.327683 1.795910 8 1 0 3.402126 -1.960054 -0.788067 9 1 0 1.258768 -2.611351 0.304551 10 6 0 -0.633622 -0.947486 1.145492 11 6 0 0.063434 1.847421 0.784968 12 1 0 2.451350 2.213741 -0.315452 13 1 0 3.988692 0.410792 -1.101007 14 1 0 0.224927 2.878723 0.495558 15 16 0 -2.027497 -0.128326 -0.596896 16 8 0 -3.178019 -0.840626 -0.172987 17 8 0 -1.617928 1.240084 -0.497281 18 1 0 -0.938953 -1.985071 1.202181 19 1 0 -0.825500 1.719342 1.394412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545856 0.6828099 0.5791743 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 335.9028500699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000518 -0.000003 0.000342 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.349411535359E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000734973 0.000400464 0.000429338 2 6 0.000235842 0.000241539 -0.000371870 3 6 -0.001105003 -0.000167775 -0.000834968 4 6 -0.002179778 0.000522184 -0.000735064 5 6 0.000283135 -0.000724319 0.000001697 6 6 -0.000895994 0.000277433 0.000289095 7 1 0.000519126 0.000419780 -0.001444249 8 1 -0.000083043 0.000069424 -0.000014638 9 1 -0.000061962 0.000296746 -0.000287935 10 6 0.005441986 0.000508257 0.006148374 11 6 0.004454851 0.002029917 0.004150865 12 1 -0.000096027 -0.000259513 0.000146676 13 1 -0.000062457 0.000033547 0.000182652 14 1 0.000216019 -0.000407937 0.000032031 15 16 -0.000177145 -0.004492534 -0.003880517 16 8 -0.004647101 -0.000248220 0.000242658 17 8 -0.003524394 0.001287522 -0.004953149 18 1 0.000812341 -0.000576252 -0.000163913 19 1 0.001604579 0.000789737 0.001062918 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148374 RMS 0.001978416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006366613 RMS 0.001145275 Search for a local minimum. Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -9.21D-04 DEPred=-6.82D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 2.5540D+00 9.9672D-01 Trust test= 1.35D+00 RLast= 3.32D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00530 0.01218 0.01630 0.01674 0.01869 Eigenvalues --- 0.02037 0.02060 0.02088 0.02123 0.02314 Eigenvalues --- 0.02398 0.02892 0.03615 0.05082 0.06250 Eigenvalues --- 0.06606 0.07296 0.09842 0.11764 0.12510 Eigenvalues --- 0.13129 0.14053 0.15998 0.16000 0.16003 Eigenvalues --- 0.16048 0.21810 0.21999 0.22581 0.24060 Eigenvalues --- 0.24349 0.34709 0.34789 0.34812 0.34861 Eigenvalues --- 0.35003 0.35126 0.35452 0.35504 0.35590 Eigenvalues --- 0.35822 0.36949 0.40786 0.48728 0.51781 Eigenvalues --- 0.52354 0.60770 0.89885 1.036081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.76613030D-04 EMin= 5.29600373D-03 Quartic linear search produced a step of 0.53342. Iteration 1 RMS(Cart)= 0.02177326 RMS(Int)= 0.00105521 Iteration 2 RMS(Cart)= 0.00074237 RMS(Int)= 0.00050547 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00050547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050547 Iteration 1 RMS(Cart)= 0.00014268 RMS(Int)= 0.00010713 Iteration 2 RMS(Cart)= 0.00005801 RMS(Int)= 0.00011937 Iteration 3 RMS(Cart)= 0.00002364 RMS(Int)= 0.00013027 Iteration 4 RMS(Cart)= 0.00000964 RMS(Int)= 0.00013544 Iteration 5 RMS(Cart)= 0.00000393 RMS(Int)= 0.00013765 Iteration 6 RMS(Cart)= 0.00000160 RMS(Int)= 0.00013856 Iteration 7 RMS(Cart)= 0.00000065 RMS(Int)= 0.00013894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55502 -0.00117 0.00189 -0.00239 -0.00053 2.55449 R2 2.74536 -0.00066 -0.00010 -0.00141 -0.00158 2.74378 R3 2.05996 -0.00010 0.00033 -0.00032 0.00001 2.05998 R4 2.77093 -0.00082 0.00199 -0.00345 -0.00142 2.76950 R5 2.06034 -0.00037 0.00042 -0.00121 -0.00079 2.05955 R6 2.77991 -0.00015 -0.00189 -0.00434 -0.00581 2.77410 R7 2.57655 -0.00170 0.00545 -0.00465 0.00093 2.57748 R8 2.76853 -0.00073 0.00145 -0.00329 -0.00181 2.76672 R9 2.56962 -0.00182 0.00389 -0.00530 -0.00115 2.56847 R10 2.55470 -0.00124 0.00187 -0.00239 -0.00056 2.55413 R11 2.06197 -0.00031 0.00031 -0.00099 -0.00068 2.06128 R12 2.05609 -0.00014 0.00013 -0.00043 -0.00030 2.05579 R13 2.05334 -0.00070 -0.00252 -0.00211 -0.00464 2.04870 R14 4.49176 0.00260 0.00000 0.00000 0.00000 4.49176 R15 5.41919 0.00255 0.06746 0.01964 0.08744 5.50663 R16 2.04669 0.00019 0.00042 0.00061 0.00096 2.04765 R17 2.04704 -0.00035 -0.00032 -0.00091 -0.00123 2.04581 R18 4.15740 0.00637 0.00000 0.00000 0.00000 4.15740 R19 2.05105 -0.00062 0.00176 -0.00208 -0.00033 2.05073 R20 2.67966 0.00217 0.00108 0.00406 0.00468 2.68434 R21 2.70582 0.00408 0.00317 0.00724 0.01025 2.71606 R22 5.41605 0.00093 0.11184 0.03059 0.14372 5.55977 A1 2.10894 0.00005 0.00011 0.00026 0.00035 2.10929 A2 2.12348 -0.00002 -0.00089 -0.00036 -0.00124 2.12224 A3 2.05076 -0.00004 0.00078 0.00010 0.00089 2.05166 A4 2.12654 -0.00008 0.00067 -0.00160 -0.00086 2.12568 A5 2.11884 0.00008 -0.00224 0.00100 -0.00128 2.11756 A6 2.03756 0.00001 0.00159 0.00063 0.00218 2.03974 A7 2.04721 0.00014 -0.00133 0.00162 0.00004 2.04725 A8 2.10025 -0.00040 -0.00520 0.00240 -0.00318 2.09707 A9 2.13020 0.00028 0.00681 -0.00364 0.00376 2.13396 A10 2.05665 -0.00039 0.00169 0.00038 0.00187 2.05852 A11 2.11874 0.00121 0.00120 -0.00147 0.00044 2.11918 A12 2.10180 -0.00076 -0.00260 0.00138 -0.00177 2.10003 A13 2.12743 0.00015 -0.00020 -0.00103 -0.00116 2.12628 A14 2.03749 -0.00014 0.00102 -0.00005 0.00094 2.03843 A15 2.11825 -0.00001 -0.00083 0.00106 0.00020 2.11845 A16 2.09945 0.00013 -0.00076 0.00034 -0.00046 2.09899 A17 2.05465 -0.00004 0.00101 0.00018 0.00121 2.05586 A18 2.12908 -0.00009 -0.00024 -0.00052 -0.00075 2.12834 A19 2.15845 -0.00103 -0.00089 -0.00569 -0.00636 2.15209 A20 2.23314 -0.00096 -0.01360 -0.01701 -0.03251 2.20063 A21 2.14048 0.00031 -0.01091 0.00042 -0.00988 2.13060 A22 1.32323 0.00107 -0.00010 0.00242 0.00218 1.32541 A23 1.93540 0.00113 0.01024 0.01010 0.01973 1.95513 A24 2.14199 -0.00005 0.00064 -0.00287 -0.00240 2.13959 A25 1.72807 -0.00189 0.00303 -0.02216 -0.01856 1.70950 A26 2.17371 -0.00013 -0.00099 -0.00030 -0.00115 2.17256 A27 1.79368 0.00000 0.00633 -0.00152 0.00453 1.79821 A28 1.96542 0.00015 0.00007 0.00287 0.00287 1.96829 A29 1.23318 0.00273 -0.00578 0.03296 0.02690 1.26008 A30 2.33415 -0.00165 -0.02742 -0.01784 -0.04571 2.28843 A31 0.97191 0.00021 -0.02183 -0.00627 -0.02843 0.94349 A32 1.27673 -0.00028 -0.03300 -0.01255 -0.04562 1.23111 A33 2.12115 -0.00175 -0.00844 -0.00221 -0.01274 2.10841 D1 -0.01624 0.00007 -0.00140 -0.00078 -0.00227 -0.01851 D2 -3.13339 -0.00003 -0.00226 -0.00196 -0.00422 -3.13760 D3 3.12199 0.00005 -0.00076 -0.00058 -0.00142 3.12058 D4 0.00484 -0.00005 -0.00162 -0.00176 -0.00337 0.00148 D5 0.00472 0.00001 -0.00452 -0.00332 -0.00791 -0.00319 D6 -3.13543 -0.00012 -0.00422 -0.00403 -0.00822 3.13954 D7 -3.13364 0.00003 -0.00513 -0.00351 -0.00872 3.14082 D8 0.00939 -0.00010 -0.00483 -0.00422 -0.00904 0.00036 D9 0.01367 -0.00008 0.01151 0.00504 0.01677 0.03044 D10 3.04477 0.00016 0.01473 0.00867 0.02333 3.06810 D11 3.13190 0.00002 0.01227 0.00617 0.01859 -3.13269 D12 -0.12019 0.00026 0.01550 0.00980 0.02516 -0.09503 D13 -0.00026 0.00000 -0.01557 -0.00529 -0.02111 -0.02137 D14 3.02441 0.00040 -0.01302 -0.00242 -0.01591 3.00850 D15 -3.02933 -0.00019 -0.01800 -0.00940 -0.02734 -3.05667 D16 -0.00466 0.00021 -0.01545 -0.00652 -0.02214 -0.02680 D17 2.80104 0.00118 -0.00600 0.02170 0.01565 2.81668 D18 -1.76471 0.00111 -0.01790 0.00685 -0.01153 -1.77624 D19 0.02057 -0.00050 -0.00224 0.00242 -0.00078 0.01979 D20 -0.45643 0.00142 -0.00321 0.02587 0.02227 -0.43416 D21 1.26101 0.00135 -0.01511 0.01102 -0.00490 1.25611 D22 3.04628 -0.00027 0.00054 0.00658 0.00585 3.05213 D23 -0.01084 0.00008 0.01049 0.00149 0.01209 0.00125 D24 3.13744 0.00016 0.01121 0.00309 0.01434 -3.13140 D25 -3.03670 -0.00046 0.00769 -0.00116 0.00680 -3.02990 D26 0.11159 -0.00037 0.00841 0.00044 0.00905 0.12064 D27 -2.94017 -0.00026 -0.00377 -0.00155 -0.00532 -2.94549 D28 -0.99257 -0.00171 0.00673 -0.02140 -0.01446 -1.00703 D29 0.27562 0.00034 0.00179 0.00377 0.00578 0.28141 D30 0.08150 0.00018 -0.00085 0.00132 0.00025 0.08175 D31 2.02910 -0.00127 0.00965 -0.01852 -0.00889 2.02021 D32 -2.98589 0.00078 0.00471 0.00665 0.01135 -2.97454 D33 0.00903 -0.00009 -0.00034 0.00288 0.00263 0.01165 D34 -3.13407 0.00005 -0.00065 0.00362 0.00296 -3.13112 D35 -3.13957 -0.00018 -0.00109 0.00120 0.00028 -3.13929 D36 0.00052 -0.00004 -0.00140 0.00194 0.00060 0.00112 D37 -0.29020 0.00152 0.03409 0.02533 0.05764 -0.23256 D38 1.83691 0.00083 0.03008 0.01670 0.04575 1.88266 D39 0.75408 0.00038 -0.00170 0.03849 0.03667 0.79075 D40 2.96490 -0.00043 0.00243 0.02592 0.02835 2.99325 D41 -1.40245 0.00004 0.00005 0.03320 0.03343 -1.36902 D42 -1.80684 0.00067 -0.04059 0.00106 -0.03863 -1.84547 D43 -2.06032 0.00011 -0.04898 -0.00635 -0.05364 -2.11396 D44 1.94125 -0.00103 0.04691 -0.01964 0.02517 1.96642 Item Value Threshold Converged? Maximum Force 0.004295 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.069995 0.001800 NO RMS Displacement 0.021736 0.001200 NO Predicted change in Energy=-4.464175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.643741 -1.079535 -0.317007 2 6 0 1.532062 -1.339575 0.406769 3 6 0 0.549221 -0.296725 0.713930 4 6 0 0.797612 1.043832 0.169687 5 6 0 2.016639 1.250991 -0.614278 6 6 0 2.896643 0.250584 -0.841381 7 1 0 -1.218424 0.120189 1.880632 8 1 0 3.382324 -1.853232 -0.527218 9 1 0 1.336358 -2.334161 0.807152 10 6 0 -0.602276 -0.613220 1.372893 11 6 0 -0.129322 2.032695 0.271179 12 1 0 2.187399 2.256394 -1.001341 13 1 0 3.807743 0.404708 -1.415510 14 1 0 -0.047244 2.966655 -0.270116 15 16 0 -2.098482 -0.362397 -0.456936 16 8 0 -3.234502 -0.943490 0.167237 17 8 0 -1.781986 1.007139 -0.756895 18 1 0 -0.818050 -1.622830 1.701913 19 1 0 -0.978341 2.011898 0.946744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351777 0.000000 3 C 2.462242 1.465558 0.000000 4 C 2.855478 2.505245 1.467989 0.000000 5 C 2.431662 2.826373 2.512544 1.464085 0.000000 6 C 1.451946 2.438968 2.868611 2.461185 1.351590 7 H 4.602746 3.445048 2.158606 2.800865 4.238977 8 H 1.090092 2.135332 3.462605 3.944540 3.392473 9 H 2.132386 1.089867 2.186189 3.479576 3.916192 10 C 3.689151 2.452833 1.363945 2.480566 3.779265 11 C 4.209729 3.761754 2.466303 1.359176 2.449540 12 H 3.435838 3.917043 3.484852 2.184747 1.090785 13 H 2.182793 3.397343 3.955311 3.461534 2.136871 14 H 4.859553 4.636377 3.460312 2.145799 2.705839 15 S 4.798182 3.857683 2.895785 3.279863 4.422895 16 O 5.899723 4.788986 3.877336 4.495263 5.744649 17 O 4.912715 4.224227 3.049248 2.741209 3.809115 18 H 4.044156 2.698270 2.145715 3.474070 4.653928 19 H 4.926815 4.222093 2.778019 2.166789 3.462034 6 7 8 9 10 6 C 0.000000 7 H 4.935598 0.000000 8 H 2.181886 5.555089 0.000000 9 H 3.439922 3.701770 2.489541 0.000000 10 C 4.229846 1.084124 4.585312 2.653300 0.000000 11 C 3.683772 2.726566 5.298068 4.637340 2.904880 12 H 2.133515 4.946591 4.306003 5.006807 4.653380 13 H 1.087879 6.017296 2.463399 4.306898 5.315978 14 H 4.045968 3.754962 5.921093 5.583324 3.977818 15 S 5.047259 2.543937 5.680384 4.157391 2.376935 16 O 6.327247 2.851614 6.715078 4.820395 2.913983 17 O 4.740157 2.839160 5.908009 4.830590 2.924598 18 H 4.876163 1.797319 4.760803 2.438865 1.083571 19 H 4.616830 2.123288 6.010590 4.926007 2.685940 11 12 13 14 15 11 C 0.000000 12 H 2.652648 0.000000 13 H 4.582111 2.495154 0.000000 14 H 1.082597 2.456174 4.768273 0.000000 15 S 3.184998 5.052051 6.032479 3.914724 0.000000 16 O 4.302397 6.403267 7.342747 5.063508 1.420493 17 O 2.200000 4.168502 5.660545 2.661952 1.437279 18 H 3.985500 5.602560 5.935250 5.054345 2.808706 19 H 1.085197 3.725147 5.574038 1.805339 2.976964 16 17 18 19 16 O 0.000000 17 O 2.601687 0.000000 18 H 2.942103 3.727150 0.000000 19 H 3.798976 2.134895 3.715807 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 2.673456 -1.214505 -0.442013 2 6 0 1.509117 -1.563622 0.149368 3 6 0 0.573417 -0.560116 0.664445 4 6 0 0.930672 0.851575 0.478731 5 6 0 2.202311 1.156603 -0.179628 6 6 0 3.033465 0.181926 -0.610885 7 1 0 -1.230054 -0.315916 1.825236 8 1 0 3.376028 -1.963989 -0.806659 9 1 0 1.232875 -2.609345 0.283397 10 6 0 -0.630245 -0.945213 1.177516 11 6 0 0.059198 1.849039 0.783620 12 1 0 2.453570 2.211310 -0.299100 13 1 0 3.983175 0.406342 -1.091687 14 1 0 0.226630 2.878533 0.493580 15 16 0 -2.002809 -0.150388 -0.592835 16 8 0 -3.204623 -0.784029 -0.178174 17 8 0 -1.589844 1.224947 -0.532119 18 1 0 -0.923320 -1.986645 1.237928 19 1 0 -0.826560 1.724447 1.398081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9573006 0.6861778 0.5840050 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 336.1378489329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001901 0.000569 0.001441 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.406110361394E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220127 -0.000044901 0.000187961 2 6 0.000369089 -0.000127401 -0.000380404 3 6 -0.000405796 -0.001524778 0.000430175 4 6 -0.001249248 0.001255548 -0.000765612 5 6 0.000591630 -0.000537612 -0.000251823 6 6 -0.000338219 0.000347847 0.000028515 7 1 -0.000661326 0.000204362 -0.000491058 8 1 0.000035198 0.000070102 -0.000089252 9 1 -0.000096217 0.000166969 -0.000004260 10 6 0.005296441 -0.000105896 0.003501738 11 6 0.003314848 0.002692296 0.004537341 12 1 -0.000125180 -0.000077669 -0.000036459 13 1 0.000044236 -0.000053448 0.000067042 14 1 -0.000114461 -0.000011461 -0.000260385 15 16 -0.001938327 -0.001161067 -0.004036942 16 8 -0.003338832 -0.001124852 0.000710581 17 8 -0.002162698 -0.000802128 -0.003997234 18 1 -0.000051309 0.000225099 0.000455717 19 1 0.001050297 0.000608989 0.000394357 ------------------------------------------------------------------- Cartesian Forces: Max 0.005296441 RMS 0.001596396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005569404 RMS 0.000845765 Search for a local minimum. Step number 7 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -5.67D-04 DEPred=-4.46D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 2.5540D+00 7.1014D-01 Trust test= 1.27D+00 RLast= 2.37D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00549 0.01172 0.01640 0.01674 0.01868 Eigenvalues --- 0.02036 0.02056 0.02087 0.02126 0.02316 Eigenvalues --- 0.02394 0.02948 0.03643 0.04987 0.05180 Eigenvalues --- 0.06905 0.07087 0.09852 0.11887 0.12408 Eigenvalues --- 0.13433 0.14206 0.15998 0.16000 0.16003 Eigenvalues --- 0.16058 0.21992 0.22051 0.22575 0.24022 Eigenvalues --- 0.24416 0.34711 0.34782 0.34805 0.34860 Eigenvalues --- 0.35050 0.35218 0.35447 0.35572 0.35591 Eigenvalues --- 0.35969 0.36954 0.40961 0.48794 0.51778 Eigenvalues --- 0.52323 0.60473 0.88327 1.032751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.63326490D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51383 -0.51383 Iteration 1 RMS(Cart)= 0.01680635 RMS(Int)= 0.00043850 Iteration 2 RMS(Cart)= 0.00036739 RMS(Int)= 0.00023064 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00023064 Iteration 1 RMS(Cart)= 0.00005678 RMS(Int)= 0.00004361 Iteration 2 RMS(Cart)= 0.00002320 RMS(Int)= 0.00004859 Iteration 3 RMS(Cart)= 0.00000942 RMS(Int)= 0.00005299 Iteration 4 RMS(Cart)= 0.00000382 RMS(Int)= 0.00005507 Iteration 5 RMS(Cart)= 0.00000155 RMS(Int)= 0.00005595 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.00005632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55449 -0.00029 -0.00027 0.00067 0.00039 2.55488 R2 2.74378 -0.00009 -0.00081 0.00073 -0.00008 2.74370 R3 2.05998 -0.00001 0.00001 0.00014 0.00014 2.06012 R4 2.76950 0.00007 -0.00073 0.00123 0.00050 2.77001 R5 2.05955 -0.00014 -0.00041 -0.00009 -0.00050 2.05905 R6 2.77410 0.00135 -0.00299 0.00346 0.00058 2.77468 R7 2.57748 -0.00051 0.00048 0.00060 0.00111 2.57859 R8 2.76672 0.00029 -0.00093 0.00185 0.00092 2.76764 R9 2.56847 -0.00018 -0.00059 0.00143 0.00091 2.56938 R10 2.55413 -0.00043 -0.00029 0.00028 -0.00001 2.55412 R11 2.06128 -0.00008 -0.00035 0.00006 -0.00029 2.06100 R12 2.05579 -0.00001 -0.00015 0.00016 0.00001 2.05580 R13 2.04870 0.00028 -0.00238 0.00152 -0.00086 2.04783 R14 4.49176 0.00286 0.00000 0.00000 0.00000 4.49176 R15 5.50663 0.00232 0.04493 0.00564 0.05068 5.55731 R16 2.04765 -0.00013 0.00049 -0.00028 0.00017 2.04782 R17 2.04581 0.00011 -0.00063 0.00079 0.00016 2.04597 R18 4.15740 0.00557 0.00000 0.00000 0.00000 4.15740 R19 2.05073 -0.00059 -0.00017 -0.00143 -0.00160 2.04912 R20 2.68434 0.00200 0.00241 0.00246 0.00468 2.68903 R21 2.71606 0.00224 0.00526 0.00275 0.00797 2.72404 R22 5.55977 0.00041 0.07385 0.00454 0.07898 5.63875 A1 2.10929 0.00006 0.00018 0.00031 0.00048 2.10977 A2 2.12224 0.00008 -0.00064 0.00073 0.00009 2.12233 A3 2.05166 -0.00015 0.00046 -0.00103 -0.00057 2.05108 A4 2.12568 0.00005 -0.00044 -0.00058 -0.00102 2.12466 A5 2.11756 0.00011 -0.00066 0.00117 0.00051 2.11807 A6 2.03974 -0.00017 0.00112 -0.00057 0.00055 2.04029 A7 2.04725 0.00002 0.00002 0.00076 0.00071 2.04795 A8 2.09707 0.00002 -0.00163 0.00492 0.00326 2.10033 A9 2.13396 -0.00005 0.00193 -0.00571 -0.00371 2.13026 A10 2.05852 -0.00060 0.00096 -0.00132 -0.00040 2.05811 A11 2.11918 0.00092 0.00023 -0.00211 -0.00179 2.11740 A12 2.10003 -0.00029 -0.00091 0.00337 0.00239 2.10242 A13 2.12628 0.00029 -0.00059 0.00020 -0.00039 2.12589 A14 2.03843 -0.00021 0.00048 -0.00039 0.00009 2.03851 A15 2.11845 -0.00007 0.00010 0.00020 0.00031 2.11875 A16 2.09899 0.00018 -0.00024 0.00069 0.00045 2.09944 A17 2.05586 -0.00016 0.00062 -0.00096 -0.00034 2.05552 A18 2.12834 -0.00002 -0.00038 0.00027 -0.00011 2.12822 A19 2.15209 -0.00010 -0.00327 -0.00139 -0.00469 2.14739 A20 2.20063 0.00000 -0.01670 -0.00138 -0.01900 2.18164 A21 2.13060 0.00063 -0.00508 0.00582 0.00106 2.13166 A22 1.32541 0.00002 0.00112 -0.00378 -0.00285 1.32256 A23 1.95513 -0.00031 0.01014 -0.00317 0.00674 1.96186 A24 2.13959 -0.00010 -0.00123 -0.00056 -0.00188 2.13771 A25 1.70950 -0.00133 -0.00954 -0.01399 -0.02357 1.68594 A26 2.17256 0.00018 -0.00059 0.00109 0.00062 2.17319 A27 1.79821 0.00006 0.00233 -0.00426 -0.00198 1.79623 A28 1.96829 -0.00008 0.00147 -0.00026 0.00115 1.96944 A29 1.26008 0.00157 0.01382 0.01748 0.03124 1.29132 A30 2.28843 0.00018 -0.02349 0.00366 -0.01973 2.26870 A31 0.94349 0.00040 -0.01461 -0.00174 -0.01645 0.92704 A32 1.23111 0.00028 -0.02344 -0.00169 -0.02514 1.20597 A33 2.10841 -0.00060 -0.00655 0.00450 -0.00324 2.10517 D1 -0.01851 0.00002 -0.00117 0.00003 -0.00118 -0.01968 D2 -3.13760 -0.00007 -0.00217 -0.00143 -0.00362 -3.14122 D3 3.12058 0.00007 -0.00073 0.00209 0.00133 3.12191 D4 0.00148 -0.00003 -0.00173 0.00062 -0.00111 0.00037 D5 -0.00319 0.00007 -0.00406 0.00132 -0.00277 -0.00595 D6 3.13954 -0.00002 -0.00422 0.00114 -0.00306 3.13648 D7 3.14082 0.00002 -0.00448 -0.00066 -0.00518 3.13564 D8 0.00036 -0.00006 -0.00464 -0.00083 -0.00547 -0.00511 D9 0.03044 -0.00014 0.00862 -0.00290 0.00581 0.03625 D10 3.06810 -0.00015 0.01199 -0.00356 0.00837 3.07647 D11 -3.13269 -0.00004 0.00955 -0.00148 0.00814 -3.12455 D12 -0.09503 -0.00005 0.01293 -0.00213 0.01071 -0.08433 D13 -0.02137 0.00016 -0.01085 0.00439 -0.00655 -0.02792 D14 3.00850 0.00035 -0.00817 0.00400 -0.00439 3.00411 D15 -3.05667 0.00017 -0.01405 0.00437 -0.00961 -3.06628 D16 -0.02680 0.00036 -0.01138 0.00397 -0.00745 -0.03425 D17 2.81668 0.00075 0.00804 0.01279 0.02081 2.83749 D18 -1.77624 0.00069 -0.00592 0.00515 -0.00095 -1.77719 D19 0.01979 -0.00001 -0.00040 0.00873 0.00791 0.02770 D20 -0.43416 0.00075 0.01145 0.01254 0.02379 -0.41037 D21 1.25611 0.00069 -0.00252 0.00490 0.00203 1.25814 D22 3.05213 -0.00001 0.00301 0.00848 0.01090 3.06303 D23 0.00125 -0.00008 0.00621 -0.00327 0.00296 0.00420 D24 -3.13140 -0.00002 0.00737 -0.00513 0.00223 -3.12916 D25 -3.02990 -0.00035 0.00349 -0.00252 0.00110 -3.02880 D26 0.12064 -0.00029 0.00465 -0.00438 0.00037 0.12101 D27 -2.94549 0.00016 -0.00273 0.00191 -0.00078 -2.94627 D28 -1.00703 -0.00079 -0.00743 -0.01397 -0.02112 -1.02815 D29 0.28141 0.00021 0.00297 -0.00224 0.00082 0.28222 D30 0.08175 0.00034 0.00013 0.00120 0.00125 0.08300 D31 2.02021 -0.00061 -0.00457 -0.01468 -0.01909 2.00112 D32 -2.97454 0.00039 0.00583 -0.00295 0.00284 -2.97169 D33 0.01165 -0.00004 0.00135 0.00038 0.00177 0.01343 D34 -3.13112 0.00005 0.00152 0.00056 0.00208 -3.12904 D35 -3.13929 -0.00010 0.00014 0.00232 0.00253 -3.13676 D36 0.00112 -0.00001 0.00031 0.00250 0.00283 0.00396 D37 -0.23256 0.00024 0.02962 0.00531 0.03420 -0.19837 D38 1.88266 0.00013 0.02351 0.00072 0.02391 1.90657 D39 0.79075 0.00062 0.01884 0.03076 0.04937 0.84012 D40 2.99325 0.00001 0.01457 0.02325 0.03783 3.03108 D41 -1.36902 0.00011 0.01718 0.02633 0.04369 -1.32533 D42 -1.84547 0.00040 -0.01985 0.00482 -0.01456 -1.86003 D43 -2.11396 0.00048 -0.02756 0.00535 -0.02146 -2.13542 D44 1.96642 -0.00150 0.01293 -0.02346 -0.01131 1.95511 Item Value Threshold Converged? Maximum Force 0.002435 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.071134 0.001800 NO RMS Displacement 0.016858 0.001200 NO Predicted change in Energy=-1.718796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.637740 -1.079544 -0.323116 2 6 0 1.528107 -1.341200 0.403597 3 6 0 0.548970 -0.296920 0.718897 4 6 0 0.794326 1.044217 0.173879 5 6 0 2.012155 1.252659 -0.612514 6 6 0 2.891004 0.252096 -0.843318 7 1 0 -1.213598 0.135427 1.882951 8 1 0 3.373614 -1.853804 -0.541010 9 1 0 1.330518 -2.337516 0.797991 10 6 0 -0.598284 -0.607495 1.389198 11 6 0 -0.134790 2.031179 0.280290 12 1 0 2.182157 2.258478 -0.998402 13 1 0 3.801951 0.407269 -1.417417 14 1 0 -0.055093 2.965541 -0.260830 15 16 0 -2.075290 -0.384404 -0.459723 16 8 0 -3.245444 -0.920495 0.147069 17 8 0 -1.744344 0.979429 -0.788897 18 1 0 -0.812600 -1.613739 1.729579 19 1 0 -0.979986 2.008741 0.959227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351984 0.000000 3 C 2.461961 1.465825 0.000000 4 C 2.855791 2.506276 1.468297 0.000000 5 C 2.431930 2.827523 2.512919 1.464571 0.000000 6 C 1.451902 2.439442 2.868285 2.461342 1.351582 7 H 4.601705 3.447587 2.156059 2.789011 4.228597 8 H 1.090168 2.135636 3.462639 3.944911 3.392462 9 H 2.132652 1.089603 2.186574 3.480394 3.917080 10 C 3.691436 2.455865 1.364534 2.478813 3.779076 11 C 4.210418 3.762096 2.465756 1.359659 2.452053 12 H 3.435980 3.918043 3.485180 2.185119 1.090634 13 H 2.182544 3.397588 3.954947 3.461753 2.136803 14 H 4.859830 4.636378 3.459540 2.145220 2.707611 15 S 4.765977 3.826912 2.878114 3.267584 4.405738 16 O 5.904085 4.798915 3.887597 4.492277 5.739505 17 O 4.864050 4.185247 3.026846 2.715875 3.770550 18 H 4.050156 2.703963 2.146942 3.473780 4.656273 19 H 4.926444 4.221535 2.776966 2.166855 3.463370 6 7 8 9 10 6 C 0.000000 7 H 4.928885 0.000000 8 H 2.181540 5.556540 0.000000 9 H 3.440219 3.710136 2.490210 0.000000 10 C 4.230621 1.083667 4.588569 2.657589 0.000000 11 C 3.685521 2.706700 5.298729 4.636878 2.899500 12 H 2.133561 4.933628 4.305768 5.007542 4.652449 13 H 1.087885 6.010163 2.462522 4.306955 5.316851 14 H 4.047415 3.734632 5.921201 5.582422 3.972938 15 S 5.021590 2.549678 5.644139 4.122623 2.376935 16 O 6.325491 2.873440 6.719855 4.834364 2.940800 17 O 4.692380 2.851806 5.855096 4.793236 2.928459 18 H 4.880351 1.801084 4.768395 2.446357 1.083660 19 H 4.617308 2.101700 6.010307 4.924873 2.678667 11 12 13 14 15 11 C 0.000000 12 H 2.656118 0.000000 13 H 4.584455 2.495252 0.000000 14 H 1.082680 2.459520 4.770664 0.000000 15 S 3.185624 5.039926 6.007154 3.917000 0.000000 16 O 4.290256 6.393499 7.340052 5.044403 1.422972 17 O 2.200000 4.134884 5.611042 2.660275 1.441499 18 H 3.980615 5.603973 5.939877 5.050283 2.810462 19 H 1.084350 3.727443 5.574950 1.805390 2.990025 16 17 18 19 16 O 0.000000 17 O 2.595967 0.000000 18 H 2.983899 3.733013 0.000000 19 H 3.791085 2.167871 3.707266 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 2.659379 -1.217156 -0.446152 2 6 0 1.496790 -1.564589 0.150118 3 6 0 0.567821 -0.558575 0.673183 4 6 0 0.925551 0.852813 0.483693 5 6 0 2.196019 1.155250 -0.179191 6 6 0 3.023015 0.178459 -0.613621 7 1 0 -1.227103 -0.292381 1.837646 8 1 0 3.357133 -1.967614 -0.818197 9 1 0 1.216359 -2.609430 0.280122 10 6 0 -0.632119 -0.936926 1.201336 11 6 0 0.054586 1.850231 0.792318 12 1 0 2.449068 2.209253 -0.299707 13 1 0 3.972499 0.400546 -1.095959 14 1 0 0.221924 2.879288 0.500369 15 16 0 -1.986753 -0.165274 -0.592916 16 8 0 -3.219869 -0.744769 -0.182474 17 8 0 -1.554410 1.209566 -0.564400 18 1 0 -0.926806 -1.977077 1.275929 19 1 0 -0.827055 1.726373 1.411336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542113 0.6891821 0.5885301 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 336.3184767385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002111 0.000677 0.001227 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.428537679340E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393371 -0.000091963 0.000144333 2 6 0.000123563 0.000379049 -0.000270752 3 6 0.000007682 -0.001421483 0.000944842 4 6 -0.000642517 0.001007597 -0.000568869 5 6 -0.000034397 -0.000539918 0.000034003 6 6 -0.000280222 0.000294313 0.000149875 7 1 -0.000875569 -0.000043370 0.000186031 8 1 0.000019290 0.000065589 -0.000018195 9 1 -0.000060837 0.000154957 0.000130088 10 6 0.005234577 -0.000511979 0.001996916 11 6 0.003650924 0.002368774 0.003508594 12 1 -0.000129559 -0.000017370 -0.000029411 13 1 0.000022890 -0.000049920 0.000003537 14 1 -0.000156751 0.000052896 -0.000226975 15 16 -0.003199347 0.001229603 -0.004245138 16 8 -0.001656180 -0.000887937 0.000474999 17 8 -0.002122499 -0.002844419 -0.002790180 18 1 -0.000080607 0.000556421 0.000472984 19 1 0.000572931 0.000299160 0.000103318 ------------------------------------------------------------------- Cartesian Forces: Max 0.005234577 RMS 0.001476670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005030245 RMS 0.000721630 Search for a local minimum. Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.24D-04 DEPred=-1.72D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.5540D+00 4.5660D-01 Trust test= 1.30D+00 RLast= 1.52D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00515 0.01108 0.01622 0.01681 0.01853 Eigenvalues --- 0.02035 0.02038 0.02088 0.02111 0.02298 Eigenvalues --- 0.02393 0.02739 0.03658 0.04730 0.05235 Eigenvalues --- 0.07090 0.07418 0.09858 0.11729 0.12305 Eigenvalues --- 0.14114 0.14330 0.15999 0.16000 0.16005 Eigenvalues --- 0.16049 0.21955 0.22019 0.22575 0.23977 Eigenvalues --- 0.24485 0.34699 0.34778 0.34805 0.34848 Eigenvalues --- 0.35044 0.35195 0.35436 0.35505 0.35594 Eigenvalues --- 0.36060 0.37139 0.40987 0.48722 0.51782 Eigenvalues --- 0.52282 0.60031 0.88200 1.027111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.20895465D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77187 -1.03533 0.26345 Iteration 1 RMS(Cart)= 0.01062658 RMS(Int)= 0.00014503 Iteration 2 RMS(Cart)= 0.00015920 RMS(Int)= 0.00007524 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007524 Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00001408 Iteration 2 RMS(Cart)= 0.00000752 RMS(Int)= 0.00001568 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00001710 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00001777 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55488 -0.00048 0.00044 -0.00129 -0.00084 2.55404 R2 2.74370 -0.00013 0.00035 -0.00046 -0.00009 2.74361 R3 2.06012 -0.00003 0.00011 -0.00015 -0.00004 2.06008 R4 2.77001 -0.00054 0.00076 -0.00295 -0.00220 2.76781 R5 2.05905 -0.00008 -0.00018 -0.00031 -0.00048 2.05857 R6 2.77468 0.00080 0.00198 -0.00040 0.00150 2.77617 R7 2.57859 -0.00088 0.00061 -0.00268 -0.00213 2.57647 R8 2.76764 -0.00039 0.00119 -0.00268 -0.00150 2.76614 R9 2.56938 -0.00054 0.00101 -0.00229 -0.00131 2.56807 R10 2.55412 -0.00040 0.00014 -0.00081 -0.00067 2.55345 R11 2.06100 -0.00003 -0.00004 -0.00012 -0.00016 2.06084 R12 2.05580 0.00001 0.00009 -0.00001 0.00008 2.05588 R13 2.04783 0.00055 0.00055 0.00107 0.00162 2.04945 R14 4.49176 0.00321 0.00000 0.00000 0.00001 4.49176 R15 5.55731 0.00176 0.01608 0.01370 0.02970 5.58701 R16 2.04782 -0.00047 -0.00012 -0.00109 -0.00121 2.04661 R17 2.04597 0.00015 0.00044 0.00008 0.00052 2.04649 R18 4.15740 0.00503 0.00000 0.00000 0.00000 4.15740 R19 2.04912 -0.00039 -0.00115 -0.00072 -0.00187 2.04726 R20 2.68903 0.00081 0.00238 0.00056 0.00304 2.69207 R21 2.72404 0.00001 0.00346 -0.00031 0.00318 2.72722 R22 5.63875 0.00039 0.02310 0.02212 0.04513 5.68389 A1 2.10977 -0.00001 0.00028 -0.00021 0.00007 2.10984 A2 2.12233 0.00007 0.00040 0.00009 0.00048 2.12281 A3 2.05108 -0.00006 -0.00068 0.00013 -0.00055 2.05053 A4 2.12466 0.00009 -0.00056 -0.00003 -0.00061 2.12405 A5 2.11807 0.00012 0.00073 0.00081 0.00155 2.11962 A6 2.04029 -0.00021 -0.00015 -0.00080 -0.00094 2.03935 A7 2.04795 0.00004 0.00054 0.00057 0.00117 2.04912 A8 2.10033 -0.00021 0.00335 -0.00068 0.00277 2.10309 A9 2.13026 0.00015 -0.00385 -0.00010 -0.00411 2.12615 A10 2.05811 -0.00037 -0.00080 -0.00016 -0.00094 2.05717 A11 2.11740 0.00072 -0.00150 0.00094 -0.00068 2.11672 A12 2.10242 -0.00034 0.00231 -0.00083 0.00159 2.10401 A13 2.12589 0.00018 0.00000 -0.00001 -0.00001 2.12587 A14 2.03851 -0.00019 -0.00018 -0.00064 -0.00082 2.03770 A15 2.11875 0.00000 0.00018 0.00064 0.00083 2.11959 A16 2.09944 0.00007 0.00047 -0.00006 0.00041 2.09986 A17 2.05552 -0.00009 -0.00058 -0.00005 -0.00063 2.05489 A18 2.12822 0.00002 0.00011 0.00011 0.00021 2.12844 A19 2.14739 0.00041 -0.00195 0.00175 -0.00022 2.14717 A20 2.18164 0.00040 -0.00610 0.00340 -0.00261 2.17903 A21 2.13166 0.00040 0.00342 0.00018 0.00356 2.13522 A22 1.32256 -0.00044 -0.00277 -0.00498 -0.00768 1.31488 A23 1.96186 -0.00072 0.00000 -0.00352 -0.00346 1.95841 A24 2.13771 -0.00002 -0.00082 -0.00004 -0.00097 2.13674 A25 1.68594 -0.00065 -0.01330 -0.00409 -0.01766 1.66827 A26 2.17319 0.00010 0.00078 -0.00016 0.00073 2.17391 A27 1.79623 0.00007 -0.00272 -0.00135 -0.00394 1.79229 A28 1.96944 -0.00008 0.00013 0.00025 0.00041 1.96985 A29 1.29132 0.00063 0.01702 0.00551 0.02254 1.31386 A30 2.26870 0.00120 -0.00319 0.00375 0.00064 2.26934 A31 0.92704 0.00067 -0.00521 -0.00449 -0.00964 0.91740 A32 1.20597 0.00063 -0.00739 -0.00555 -0.01286 1.19311 A33 2.10517 -0.00011 0.00086 0.00353 0.00430 2.10947 D1 -0.01968 0.00000 -0.00031 0.00094 0.00062 -0.01907 D2 -3.14122 -0.00004 -0.00168 0.00207 0.00035 -3.14087 D3 3.12191 0.00003 0.00140 -0.00079 0.00062 3.12253 D4 0.00037 -0.00002 0.00003 0.00034 0.00035 0.00072 D5 -0.00595 0.00005 -0.00005 0.00043 0.00040 -0.00555 D6 3.13648 0.00002 -0.00020 0.00051 0.00033 3.13680 D7 3.13564 0.00003 -0.00170 0.00209 0.00040 3.13604 D8 -0.00511 0.00000 -0.00184 0.00217 0.00032 -0.00479 D9 0.03625 -0.00011 0.00006 -0.00348 -0.00345 0.03280 D10 3.07647 -0.00025 0.00031 -0.00577 -0.00552 3.07095 D11 -3.12455 -0.00007 0.00139 -0.00455 -0.00317 -3.12772 D12 -0.08433 -0.00020 0.00164 -0.00684 -0.00524 -0.08956 D13 -0.02792 0.00017 0.00051 0.00461 0.00518 -0.02274 D14 3.00411 0.00019 0.00080 0.00413 0.00499 3.00909 D15 -3.06628 0.00033 -0.00021 0.00697 0.00684 -3.05944 D16 -0.03425 0.00035 0.00008 0.00649 0.00665 -0.02761 D17 2.83749 0.00026 0.01194 -0.00158 0.01042 2.84791 D18 -1.77719 0.00024 0.00230 -0.00484 -0.00248 -1.77967 D19 0.02770 0.00007 0.00631 0.00511 0.01151 0.03921 D20 -0.41037 0.00011 0.01249 -0.00394 0.00860 -0.40177 D21 1.25814 0.00009 0.00286 -0.00720 -0.00430 1.25384 D22 3.06303 -0.00008 0.00687 0.00275 0.00969 3.07272 D23 0.00420 -0.00012 -0.00090 -0.00350 -0.00445 -0.00025 D24 -3.12916 -0.00007 -0.00205 -0.00260 -0.00468 -3.13384 D25 -3.02880 -0.00021 -0.00095 -0.00314 -0.00411 -3.03291 D26 0.12101 -0.00016 -0.00210 -0.00224 -0.00434 0.11668 D27 -2.94627 0.00023 0.00080 0.00049 0.00137 -2.94490 D28 -1.02815 -0.00016 -0.01249 -0.00413 -0.01639 -1.04454 D29 0.28222 0.00017 -0.00089 -0.00021 -0.00110 0.28112 D30 0.08300 0.00025 0.00090 0.00004 0.00100 0.08400 D31 2.00112 -0.00013 -0.01239 -0.00458 -0.01676 1.98436 D32 -2.97169 0.00019 -0.00080 -0.00066 -0.00146 -2.97316 D33 0.01343 0.00000 0.00068 0.00091 0.00160 0.01502 D34 -3.12904 0.00004 0.00083 0.00083 0.00167 -3.12736 D35 -3.13676 -0.00005 0.00188 -0.00004 0.00183 -3.13494 D36 0.00396 -0.00001 0.00203 -0.00012 0.00190 0.00586 D37 -0.19837 -0.00028 0.01121 0.00513 0.01654 -0.18182 D38 1.90657 -0.00002 0.00640 0.00439 0.01092 1.91749 D39 0.84012 0.00033 0.02844 0.01090 0.03929 0.87941 D40 3.03108 0.00009 0.02173 0.00895 0.03085 3.06193 D41 -1.32533 0.00008 0.02491 0.01027 0.03525 -1.29009 D42 -1.86003 0.00023 -0.00106 -0.00346 -0.00454 -1.86458 D43 -2.13542 0.00054 -0.00243 -0.00309 -0.00565 -2.14107 D44 1.95511 -0.00144 -0.01537 -0.00404 -0.01909 1.93602 Item Value Threshold Converged? Maximum Force 0.001164 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.055357 0.001800 NO RMS Displacement 0.010689 0.001200 NO Predicted change in Energy=-6.131364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.635765 -1.078922 -0.324495 2 6 0 1.529492 -1.341146 0.406296 3 6 0 0.550846 -0.298277 0.722378 4 6 0 0.793692 1.044373 0.177827 5 6 0 2.006648 1.252165 -0.614768 6 6 0 2.885291 0.252318 -0.847388 7 1 0 -1.216304 0.139992 1.876445 8 1 0 3.372258 -1.852031 -0.544269 9 1 0 1.333547 -2.336355 0.803590 10 6 0 -0.596892 -0.606122 1.390816 11 6 0 -0.134542 2.030399 0.291514 12 1 0 2.172617 2.257350 -1.003815 13 1 0 3.794014 0.407259 -1.425145 14 1 0 -0.057986 2.965213 -0.249834 15 16 0 -2.068619 -0.392354 -0.463411 16 8 0 -3.255586 -0.906875 0.133083 17 8 0 -1.715050 0.964186 -0.806294 18 1 0 -0.812352 -1.608017 1.741114 19 1 0 -0.975726 2.006764 0.973809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351539 0.000000 3 C 2.460129 1.464661 0.000000 4 C 2.855511 2.506851 1.469088 0.000000 5 C 2.431875 2.827634 2.512208 1.463778 0.000000 6 C 1.451855 2.439067 2.866523 2.460326 1.351229 7 H 4.600905 3.448841 2.155637 2.782677 4.222617 8 H 1.090147 2.135501 3.461057 3.944564 3.392034 9 H 2.132952 1.089347 2.184715 3.480280 3.916922 10 C 3.689974 2.455819 1.363408 2.475722 3.775450 11 C 4.209745 3.761582 2.465387 1.358967 2.451875 12 H 3.436087 3.918060 3.484410 2.183810 1.090550 13 H 2.182133 3.396934 3.953198 3.460833 2.136645 14 H 4.859722 4.636305 3.459225 2.144265 2.707475 15 S 4.756249 3.821387 2.876898 3.266220 4.397176 16 O 5.911598 4.812505 3.899562 4.495111 5.736884 17 O 4.830737 4.160767 3.010803 2.696055 3.737734 18 H 4.054157 2.708724 2.147452 3.472523 4.655919 19 H 4.924421 4.219797 2.776122 2.165785 3.462305 6 7 8 9 10 6 C 0.000000 7 H 4.924934 0.000000 8 H 2.181124 5.557240 0.000000 9 H 3.440184 3.712823 2.491513 0.000000 10 C 4.227538 1.084524 4.588137 2.658033 0.000000 11 C 3.684843 2.693669 5.298061 4.635305 2.893695 12 H 2.133665 4.925839 4.305500 5.007282 4.648001 13 H 1.087927 6.006264 2.461344 4.306806 5.313815 14 H 4.047190 3.720838 5.921073 5.581459 3.966936 15 S 5.010416 2.546520 5.633857 4.118151 2.376938 16 O 6.325775 2.879915 6.729075 4.853157 2.956518 17 O 4.655275 2.850462 5.820691 4.772761 2.922916 18 H 4.881983 1.799175 4.774251 2.452409 1.083017 19 H 4.615441 2.087454 6.008313 4.921829 2.672935 11 12 13 14 15 11 C 0.000000 12 H 2.655630 0.000000 13 H 4.584218 2.495852 0.000000 14 H 1.082957 2.458688 4.770994 0.000000 15 S 3.190657 5.030015 5.994562 3.919377 0.000000 16 O 4.288775 6.385158 7.338384 5.036302 1.424580 17 O 2.200000 4.101859 5.571618 2.656995 1.443184 18 H 3.974775 5.602298 5.941812 5.044539 2.813535 19 H 1.083363 3.726373 5.573492 1.805041 3.002629 16 17 18 19 16 O 0.000000 17 O 2.599336 0.000000 18 H 3.007783 3.731003 0.000000 19 H 3.793925 2.191423 3.698931 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 2.653717 -1.217534 -0.447773 2 6 0 1.494718 -1.565413 0.154189 3 6 0 0.567661 -0.559894 0.678334 4 6 0 0.923906 0.852616 0.488271 5 6 0 2.189188 1.154815 -0.182836 6 6 0 3.014713 0.178214 -0.619390 7 1 0 -1.229128 -0.283014 1.836634 8 1 0 3.351130 -1.967281 -0.821825 9 1 0 1.215123 -2.609690 0.288320 10 6 0 -0.632103 -0.933790 1.207154 11 6 0 0.054620 1.848227 0.804329 12 1 0 2.439086 2.208980 -0.307675 13 1 0 3.961711 0.400036 -1.106808 14 1 0 0.219355 2.877696 0.511326 15 16 0 -1.983506 -0.170166 -0.592963 16 8 0 -3.231399 -0.723767 -0.185880 17 8 0 -1.527120 1.198894 -0.580034 18 1 0 -0.928985 -1.971746 1.293375 19 1 0 -0.822561 1.723213 1.427706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535070 0.6901832 0.5907255 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 336.4459206654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000616 0.000191 0.000676 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.438782910754E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169474 -0.000085195 -0.000126459 2 6 0.000071417 0.000006805 0.000081554 3 6 0.000331810 -0.000161580 0.000417348 4 6 -0.000159053 -0.000179860 -0.000149281 5 6 0.000039661 -0.000038299 -0.000052783 6 6 0.000134089 0.000011576 -0.000027665 7 1 -0.000586144 -0.000176012 0.000245798 8 1 0.000020330 0.000008698 -0.000019999 9 1 0.000023052 -0.000058990 0.000112491 10 6 0.003531756 -0.000686725 0.003023611 11 6 0.003125787 0.002934793 0.002585945 12 1 0.000006678 0.000052658 -0.000086033 13 1 0.000001924 -0.000025070 -0.000044974 14 1 -0.000142393 0.000078395 -0.000095663 15 16 -0.003667569 0.001936449 -0.004237901 16 8 -0.000150820 -0.000095667 -0.000004764 17 8 -0.002864860 -0.003825021 -0.002006809 18 1 -0.000026360 0.000182229 0.000255649 19 1 0.000141220 0.000120815 0.000129936 ------------------------------------------------------------------- Cartesian Forces: Max 0.004237901 RMS 0.001391366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004789143 RMS 0.000676397 Search for a local minimum. Step number 9 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.02D-04 DEPred=-6.13D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 2.5540D+00 3.0083D-01 Trust test= 1.67D+00 RLast= 1.00D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00469 0.01049 0.01469 0.01676 0.01814 Eigenvalues --- 0.01992 0.02038 0.02081 0.02090 0.02245 Eigenvalues --- 0.02406 0.02763 0.03694 0.04657 0.05273 Eigenvalues --- 0.06872 0.07692 0.09451 0.11566 0.12262 Eigenvalues --- 0.13388 0.14447 0.15999 0.16000 0.16006 Eigenvalues --- 0.16053 0.20313 0.21998 0.22580 0.24060 Eigenvalues --- 0.24462 0.34703 0.34766 0.34795 0.34843 Eigenvalues --- 0.35000 0.35114 0.35409 0.35461 0.35593 Eigenvalues --- 0.35856 0.37112 0.41081 0.48677 0.51783 Eigenvalues --- 0.52459 0.62403 0.92399 1.021211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.39984101D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53210 -0.44767 -0.23754 0.15311 Iteration 1 RMS(Cart)= 0.00831618 RMS(Int)= 0.00008004 Iteration 2 RMS(Cart)= 0.00006784 RMS(Int)= 0.00006459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006459 Iteration 1 RMS(Cart)= 0.00002277 RMS(Int)= 0.00001673 Iteration 2 RMS(Cart)= 0.00000892 RMS(Int)= 0.00001863 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00002032 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00002112 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00002146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55404 0.00021 -0.00033 0.00045 0.00012 2.55416 R2 2.74361 0.00002 0.00019 -0.00024 -0.00005 2.74356 R3 2.06008 0.00001 -0.00001 0.00001 0.00000 2.06007 R4 2.76781 0.00025 -0.00091 0.00089 -0.00003 2.76778 R5 2.05857 0.00009 -0.00018 0.00029 0.00011 2.05868 R6 2.77617 0.00051 0.00173 -0.00002 0.00165 2.77782 R7 2.57647 0.00041 -0.00118 0.00114 -0.00008 2.57639 R8 2.76614 0.00027 -0.00044 0.00070 0.00026 2.76640 R9 2.56807 0.00054 -0.00044 0.00074 0.00027 2.56835 R10 2.55345 0.00014 -0.00027 0.00016 -0.00011 2.55335 R11 2.06084 0.00008 0.00000 0.00020 0.00019 2.06103 R12 2.05588 0.00002 0.00009 -0.00002 0.00007 2.05595 R13 2.04945 0.00032 0.00150 0.00020 0.00170 2.05116 R14 4.49176 0.00353 0.00000 0.00000 0.00000 4.49176 R15 5.58701 0.00110 0.00669 0.01239 0.01905 5.60606 R16 2.04661 -0.00027 -0.00078 0.00009 -0.00067 2.04594 R17 2.04649 0.00011 0.00048 0.00002 0.00050 2.04699 R18 4.15740 0.00479 0.00000 0.00000 0.00000 4.15740 R19 2.04726 -0.00003 -0.00108 0.00014 -0.00094 2.04632 R20 2.69207 -0.00045 0.00130 -0.00037 0.00102 2.69308 R21 2.72722 -0.00130 0.00080 -0.00121 -0.00039 2.72684 R22 5.68389 0.00049 0.00868 0.02155 0.03004 5.71392 A1 2.10984 -0.00003 0.00003 -0.00017 -0.00015 2.10969 A2 2.12281 0.00004 0.00045 0.00009 0.00054 2.12335 A3 2.05053 -0.00001 -0.00048 0.00009 -0.00039 2.05014 A4 2.12405 0.00011 -0.00028 0.00054 0.00024 2.12429 A5 2.11962 -0.00005 0.00107 -0.00065 0.00043 2.12005 A6 2.03935 -0.00006 -0.00079 0.00013 -0.00065 2.03870 A7 2.04912 -0.00008 0.00068 -0.00047 0.00023 2.04936 A8 2.10309 -0.00011 0.00223 -0.00088 0.00139 2.10448 A9 2.12615 0.00017 -0.00307 0.00129 -0.00185 2.12430 A10 2.05717 -0.00016 -0.00082 -0.00007 -0.00089 2.05628 A11 2.11672 0.00035 -0.00058 0.00107 0.00042 2.11714 A12 2.10401 -0.00019 0.00132 -0.00093 0.00045 2.10446 A13 2.12587 0.00015 0.00014 0.00046 0.00059 2.12646 A14 2.03770 -0.00005 -0.00057 0.00020 -0.00037 2.03733 A15 2.11959 -0.00010 0.00044 -0.00066 -0.00022 2.11937 A16 2.09986 0.00001 0.00033 -0.00018 0.00015 2.10001 A17 2.05489 -0.00002 -0.00055 0.00015 -0.00040 2.05449 A18 2.12844 0.00001 0.00022 0.00003 0.00025 2.12869 A19 2.14717 0.00043 0.00046 0.00161 0.00210 2.14927 A20 2.17903 0.00015 0.00199 0.00173 0.00388 2.18291 A21 2.13522 0.00017 0.00349 -0.00111 0.00226 2.13748 A22 1.31488 -0.00043 -0.00466 -0.00513 -0.00969 1.30519 A23 1.95841 -0.00052 -0.00429 -0.00123 -0.00545 1.95295 A24 2.13674 0.00011 -0.00031 0.00056 0.00018 2.13692 A25 1.66827 -0.00018 -0.00855 -0.00192 -0.01060 1.65767 A26 2.17391 -0.00004 0.00061 -0.00052 0.00014 2.17405 A27 1.79229 0.00005 -0.00296 -0.00033 -0.00319 1.78910 A28 1.96985 -0.00007 -0.00013 -0.00009 -0.00019 1.96966 A29 1.31386 0.00013 0.01051 0.00307 0.01359 1.32745 A30 2.26934 0.00091 0.00567 -0.00062 0.00502 2.27436 A31 0.91740 0.00094 -0.00216 -0.00412 -0.00625 0.91115 A32 1.19311 0.00090 -0.00198 -0.00572 -0.00767 1.18545 A33 2.10947 -0.00001 0.00396 0.00220 0.00630 2.11576 D1 -0.01907 -0.00001 0.00058 0.00095 0.00152 -0.01755 D2 -3.14087 -0.00004 0.00053 -0.00016 0.00035 -3.14052 D3 3.12253 0.00003 0.00066 0.00156 0.00223 3.12476 D4 0.00072 -0.00001 0.00061 0.00045 0.00105 0.00178 D5 -0.00555 0.00004 0.00119 0.00180 0.00301 -0.00254 D6 3.13680 0.00005 0.00117 0.00161 0.00280 3.13960 D7 3.13604 0.00001 0.00111 0.00121 0.00233 3.13837 D8 -0.00479 0.00001 0.00109 0.00103 0.00212 -0.00267 D9 0.03280 -0.00007 -0.00391 -0.00403 -0.00799 0.02481 D10 3.07095 -0.00022 -0.00580 -0.00463 -0.01047 3.06048 D11 -3.12772 -0.00003 -0.00385 -0.00298 -0.00685 -3.13457 D12 -0.08956 -0.00019 -0.00573 -0.00358 -0.00933 -0.09890 D13 -0.02274 0.00011 0.00544 0.00441 0.00991 -0.01283 D14 3.00909 0.00007 0.00472 0.00499 0.00978 3.01888 D15 -3.05944 0.00028 0.00702 0.00516 0.01221 -3.04722 D16 -0.02761 0.00024 0.00630 0.00573 0.01209 -0.01552 D17 2.84791 0.00007 0.00490 -0.00382 0.00113 2.84904 D18 -1.77967 -0.00009 0.00037 -0.00861 -0.00820 -1.78787 D19 0.03921 -0.00016 0.00691 -0.00079 0.00627 0.04549 D20 -0.40177 -0.00010 0.00317 -0.00455 -0.00132 -0.40309 D21 1.25384 -0.00027 -0.00137 -0.00935 -0.01066 1.24318 D22 3.07272 -0.00034 0.00518 -0.00152 0.00382 3.07654 D23 -0.00025 -0.00007 -0.00397 -0.00191 -0.00591 -0.00616 D24 -3.13384 -0.00006 -0.00450 -0.00253 -0.00704 -3.14088 D25 -3.03291 -0.00007 -0.00314 -0.00261 -0.00579 -3.03870 D26 0.11668 -0.00006 -0.00366 -0.00323 -0.00692 0.10976 D27 -2.94490 0.00015 0.00148 -0.00040 0.00113 -2.94378 D28 -1.04454 0.00012 -0.00829 -0.00197 -0.01016 -1.05470 D29 0.28112 0.00015 -0.00140 0.00049 -0.00092 0.28020 D30 0.08400 0.00011 0.00060 0.00025 0.00092 0.08492 D31 1.98436 0.00008 -0.00917 -0.00132 -0.01037 1.97399 D32 -2.97316 0.00012 -0.00228 0.00114 -0.00113 -2.97429 D33 0.01502 0.00000 0.00060 -0.00124 -0.00064 0.01438 D34 -3.12736 -0.00001 0.00061 -0.00105 -0.00042 -3.12779 D35 -3.13494 -0.00001 0.00114 -0.00059 0.00053 -3.13440 D36 0.00586 -0.00001 0.00116 -0.00040 0.00075 0.00661 D37 -0.18182 -0.00025 0.00286 0.00668 0.00979 -0.17204 D38 1.91749 0.00001 0.00083 0.00548 0.00641 1.92390 D39 0.87941 -0.00001 0.01946 0.00428 0.02376 0.90317 D40 3.06193 0.00006 0.01527 0.00412 0.01952 3.08145 D41 -1.29009 -0.00001 0.01732 0.00452 0.02186 -1.26823 D42 -1.86458 0.00013 0.00227 -0.00507 -0.00291 -1.86748 D43 -2.14107 0.00039 0.00340 -0.00591 -0.00271 -2.14378 D44 1.93602 -0.00099 -0.01496 0.00212 -0.01255 1.92348 Item Value Threshold Converged? Maximum Force 0.001110 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.030216 0.001800 NO RMS Displacement 0.008343 0.001200 NO Predicted change in Energy=-2.886118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638591 -1.077955 -0.322453 2 6 0 1.535015 -1.340352 0.412461 3 6 0 0.552647 -0.299872 0.724768 4 6 0 0.793703 1.044051 0.180209 5 6 0 2.002689 1.250533 -0.619015 6 6 0 2.882224 0.251664 -0.852137 7 1 0 -1.223466 0.135409 1.869789 8 1 0 3.377031 -1.849449 -0.541352 9 1 0 1.343105 -2.334137 0.815411 10 6 0 -0.598354 -0.609026 1.386882 11 6 0 -0.132774 2.031190 0.300117 12 1 0 2.164352 2.254334 -1.013695 13 1 0 3.787707 0.405936 -1.435200 14 1 0 -0.058755 2.966379 -0.241466 15 16 0 -2.071615 -0.391202 -0.465654 16 8 0 -3.267251 -0.895310 0.123659 17 8 0 -1.699061 0.959084 -0.812238 18 1 0 -0.814363 -1.608982 1.741263 19 1 0 -0.970311 2.007624 0.986103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351603 0.000000 3 C 2.460335 1.464644 0.000000 4 C 2.856430 2.507761 1.469960 0.000000 5 C 2.431908 2.827605 2.512396 1.463914 0.000000 6 C 1.451829 2.438995 2.866662 2.460800 1.351172 7 H 4.603657 3.451216 2.157572 2.783753 4.224420 8 H 1.090144 2.135876 3.461416 3.945451 3.391863 9 H 2.133310 1.089406 2.184325 3.481017 3.916949 10 C 3.690465 2.456745 1.363368 2.475185 3.774521 11 C 4.211275 3.763169 2.466573 1.359110 2.452434 12 H 3.436112 3.918132 3.484798 2.183774 1.090653 13 H 2.181881 3.396762 3.953383 3.461329 2.136770 14 H 4.861982 4.638498 3.460609 2.144723 2.708546 15 S 4.762161 3.831417 2.883088 3.269119 4.395313 16 O 5.925483 4.831483 3.912479 4.500629 5.738334 17 O 4.817119 4.152895 3.002922 2.684407 3.718229 18 H 4.057561 2.712462 2.148429 3.472946 4.656557 19 H 4.925168 4.220742 2.777090 2.165566 3.462415 6 7 8 9 10 6 C 0.000000 7 H 4.927381 0.000000 8 H 2.180848 5.560381 0.000000 9 H 3.440344 3.714520 2.492506 0.000000 10 C 4.227104 1.085425 4.589164 2.659295 0.000000 11 C 3.685731 2.692112 5.299638 4.636791 2.892846 12 H 2.133572 4.927640 4.305199 5.007408 4.646949 13 H 1.087962 6.008992 2.460565 4.306893 5.313362 14 H 4.048698 3.718648 5.923408 5.583697 3.965628 15 S 5.010306 2.539876 5.640919 4.132365 2.376938 16 O 6.331174 2.878959 6.745303 4.878947 2.966598 17 O 4.635753 2.845681 5.807577 4.769625 2.916616 18 H 4.883900 1.796325 4.778697 2.457177 1.082663 19 H 4.615684 2.085708 6.009119 4.922592 2.673168 11 12 13 14 15 11 C 0.000000 12 H 2.655689 0.000000 13 H 4.585078 2.495901 0.000000 14 H 1.083222 2.458770 4.772435 0.000000 15 S 3.195856 5.024204 5.992253 3.921125 0.000000 16 O 4.291909 6.380920 7.341369 5.033925 1.425117 17 O 2.200000 4.079732 5.549655 2.654358 1.442980 18 H 3.973955 5.602477 5.943808 5.043420 2.816764 19 H 1.082866 3.726414 5.573763 1.804736 3.012446 16 17 18 19 16 O 0.000000 17 O 2.602672 0.000000 18 H 3.023678 3.728005 0.000000 19 H 3.800890 2.205570 3.697894 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 2.657358 -1.214508 -0.448093 2 6 0 1.501667 -1.565795 0.158379 3 6 0 0.570257 -0.563086 0.680139 4 6 0 0.923091 0.851420 0.491828 5 6 0 2.183836 1.156496 -0.186769 6 6 0 3.011073 0.182363 -0.625415 7 1 0 -1.234564 -0.289697 1.830355 8 1 0 3.357298 -1.961804 -0.822323 9 1 0 1.227133 -2.610838 0.297381 10 6 0 -0.631674 -0.938468 1.202847 11 6 0 0.054442 1.845109 0.816189 12 1 0 2.428401 2.211438 -0.316421 13 1 0 3.954461 0.406725 -1.118712 14 1 0 0.215320 2.875736 0.524133 15 16 0 -1.986690 -0.170429 -0.592670 16 8 0 -3.241262 -0.713471 -0.190037 17 8 0 -1.513069 1.192573 -0.582778 18 1 0 -0.927993 -1.975934 1.292395 19 1 0 -0.818675 1.717241 1.443816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540453 0.6891512 0.5906241 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 336.4160521733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000771 -0.000028 -0.000056 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.443021614569E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070445 -0.000071764 -0.000096080 2 6 -0.000044806 0.000032347 0.000144617 3 6 0.000157171 0.000467976 0.000074943 4 6 0.000003801 -0.000663212 0.000092945 5 6 -0.000149399 0.000144285 -0.000016377 6 6 0.000167467 -0.000060070 0.000002729 7 1 -0.000119105 -0.000200628 0.000033446 8 1 -0.000004866 -0.000011600 0.000041767 9 1 0.000057398 -0.000044865 0.000065271 10 6 0.003032794 -0.000511673 0.003703842 11 6 0.003167420 0.002653175 0.002011647 12 1 0.000028377 0.000033408 -0.000034686 13 1 -0.000021758 0.000010883 -0.000043690 14 1 -0.000056816 -0.000026017 0.000011657 15 16 -0.003643778 0.001569453 -0.004139243 16 8 0.000587600 0.000398962 -0.000219361 17 8 -0.003329842 -0.003593835 -0.001767774 18 1 0.000124096 -0.000101748 0.000001844 19 1 -0.000026200 -0.000025077 0.000132504 ------------------------------------------------------------------- Cartesian Forces: Max 0.004139243 RMS 0.001362331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004569809 RMS 0.000654967 Search for a local minimum. Step number 10 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -4.24D-05 DEPred=-2.89D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 2.5540D+00 2.1394D-01 Trust test= 1.47D+00 RLast= 7.13D-02 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00425 0.00979 0.01272 0.01673 0.01809 Eigenvalues --- 0.01997 0.02040 0.02075 0.02091 0.02229 Eigenvalues --- 0.02400 0.02897 0.03717 0.04678 0.05299 Eigenvalues --- 0.06168 0.07389 0.09092 0.11857 0.12266 Eigenvalues --- 0.12411 0.14395 0.15999 0.16000 0.16013 Eigenvalues --- 0.16096 0.19703 0.21998 0.22592 0.23996 Eigenvalues --- 0.24426 0.34708 0.34780 0.34803 0.34872 Eigenvalues --- 0.35066 0.35333 0.35447 0.35572 0.35619 Eigenvalues --- 0.35927 0.37181 0.41198 0.48664 0.51798 Eigenvalues --- 0.52447 0.62060 0.92528 1.030271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.98565873D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17766 -1.51485 -0.03926 0.60478 -0.22833 Iteration 1 RMS(Cart)= 0.00804949 RMS(Int)= 0.00007778 Iteration 2 RMS(Cart)= 0.00003364 RMS(Int)= 0.00007312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007312 Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00001719 Iteration 2 RMS(Cart)= 0.00000919 RMS(Int)= 0.00001915 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00002088 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00002169 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00002204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55416 0.00009 0.00016 -0.00004 0.00011 2.55427 R2 2.74356 0.00004 -0.00036 0.00050 0.00014 2.74370 R3 2.06007 0.00000 -0.00004 -0.00002 -0.00006 2.06001 R4 2.76778 0.00007 0.00019 0.00000 0.00019 2.76797 R5 2.05868 0.00005 0.00030 -0.00005 0.00025 2.05893 R6 2.77782 -0.00007 -0.00011 -0.00059 -0.00064 2.77718 R7 2.57639 0.00020 0.00042 -0.00040 0.00006 2.57645 R8 2.76640 0.00007 0.00005 0.00025 0.00030 2.76669 R9 2.56835 0.00036 0.00015 0.00030 0.00048 2.56883 R10 2.55335 0.00016 -0.00002 0.00034 0.00031 2.55365 R11 2.06103 0.00005 0.00023 0.00002 0.00025 2.06129 R12 2.05595 0.00001 -0.00002 0.00004 0.00002 2.05597 R13 2.05116 -0.00005 0.00072 -0.00068 0.00005 2.05120 R14 4.49176 0.00362 0.00000 0.00000 -0.00001 4.49176 R15 5.60606 0.00075 0.01331 -0.00413 0.00925 5.61531 R16 2.04594 -0.00014 -0.00022 0.00043 0.00020 2.04613 R17 2.04699 -0.00003 0.00007 -0.00020 -0.00013 2.04687 R18 4.15740 0.00457 0.00000 0.00000 0.00000 4.15740 R19 2.04632 0.00010 0.00005 0.00009 0.00014 2.04646 R20 2.69308 -0.00107 -0.00052 -0.00046 -0.00108 2.69201 R21 2.72684 -0.00151 -0.00219 -0.00072 -0.00293 2.72390 R22 5.71392 0.00052 0.02324 -0.00275 0.02064 5.73456 A1 2.10969 -0.00003 -0.00031 -0.00001 -0.00032 2.10937 A2 2.12335 -0.00002 0.00016 -0.00025 -0.00009 2.12327 A3 2.05014 0.00005 0.00015 0.00026 0.00041 2.05055 A4 2.12429 0.00006 0.00068 -0.00010 0.00058 2.12487 A5 2.12005 -0.00007 -0.00051 -0.00002 -0.00053 2.11951 A6 2.03870 0.00001 -0.00015 0.00010 -0.00006 2.03865 A7 2.04936 -0.00003 -0.00038 0.00025 -0.00019 2.04917 A8 2.10448 -0.00021 -0.00125 -0.00027 -0.00156 2.10292 A9 2.12430 0.00023 0.00146 0.00010 0.00166 2.12595 A10 2.05628 0.00003 -0.00016 0.00018 -0.00001 2.05627 A11 2.11714 0.00017 0.00150 -0.00007 0.00152 2.11866 A12 2.10446 -0.00020 -0.00130 -0.00010 -0.00147 2.10299 A13 2.12646 0.00001 0.00058 -0.00026 0.00032 2.12678 A14 2.03733 0.00002 0.00003 0.00009 0.00012 2.03745 A15 2.11937 -0.00004 -0.00061 0.00016 -0.00044 2.11893 A16 2.10001 -0.00004 -0.00024 -0.00004 -0.00028 2.09972 A17 2.05449 0.00004 0.00014 0.00017 0.00031 2.05481 A18 2.12869 0.00000 0.00010 -0.00013 -0.00003 2.12866 A19 2.14927 0.00021 0.00287 -0.00044 0.00243 2.15171 A20 2.18291 -0.00003 0.00518 0.00068 0.00563 2.18854 A21 2.13748 -0.00002 -0.00119 -0.00042 -0.00154 2.13594 A22 1.30519 -0.00023 -0.00725 -0.00182 -0.00914 1.29605 A23 1.95295 -0.00009 -0.00329 0.00119 -0.00218 1.95077 A24 2.13692 0.00016 0.00070 0.00022 0.00102 2.13794 A25 1.65767 0.00015 -0.00189 -0.00165 -0.00330 1.65437 A26 2.17405 -0.00017 -0.00058 -0.00057 -0.00123 2.17282 A27 1.78910 -0.00008 -0.00065 -0.00086 -0.00161 1.78749 A28 1.96966 0.00001 -0.00013 0.00038 0.00021 1.96987 A29 1.32745 -0.00006 0.00278 0.00227 0.00503 1.33247 A30 2.27436 0.00049 0.00269 -0.00065 0.00203 2.27639 A31 0.91115 0.00105 -0.00441 0.00134 -0.00314 0.90801 A32 1.18545 0.00095 -0.00564 0.00095 -0.00474 1.18071 A33 2.11576 -0.00033 0.00428 0.00061 0.00486 2.12062 D1 -0.01755 -0.00001 0.00151 -0.00027 0.00124 -0.01631 D2 -3.14052 0.00001 0.00069 0.00143 0.00214 -3.13838 D3 3.12476 -0.00001 0.00159 -0.00156 0.00002 3.12477 D4 0.00178 0.00000 0.00077 0.00014 0.00092 0.00270 D5 -0.00254 0.00001 0.00264 0.00069 0.00331 0.00077 D6 3.13960 0.00003 0.00246 0.00088 0.00334 -3.14025 D7 3.13837 0.00001 0.00257 0.00192 0.00448 -3.14033 D8 -0.00267 0.00003 0.00238 0.00212 0.00451 0.00184 D9 0.02481 0.00000 -0.00660 -0.00157 -0.00813 0.01668 D10 3.06048 -0.00009 -0.00829 -0.00072 -0.00897 3.05152 D11 -3.13457 -0.00002 -0.00582 -0.00320 -0.00900 3.13961 D12 -0.09890 -0.00010 -0.00751 -0.00235 -0.00984 -0.10873 D13 -0.01283 0.00002 0.00757 0.00295 0.01045 -0.00238 D14 3.01888 -0.00002 0.00786 0.00301 0.01079 3.02967 D15 -3.04722 0.00013 0.00945 0.00211 0.01150 -3.03572 D16 -0.01552 0.00010 0.00975 0.00216 0.01185 -0.00367 D17 2.84904 0.00001 -0.00644 -0.00045 -0.00693 2.84211 D18 -1.78787 -0.00018 -0.01110 -0.00287 -0.01404 -1.80191 D19 0.04549 -0.00034 0.00035 -0.00191 -0.00168 0.04381 D20 -0.40309 -0.00010 -0.00832 0.00045 -0.00793 -0.41102 D21 1.24318 -0.00029 -0.01298 -0.00196 -0.01503 1.22815 D22 3.07654 -0.00045 -0.00154 -0.00101 -0.00267 3.07386 D23 -0.00616 -0.00002 -0.00381 -0.00268 -0.00646 -0.01262 D24 -3.14088 -0.00002 -0.00428 -0.00152 -0.00578 3.13652 D25 -3.03870 -0.00001 -0.00429 -0.00274 -0.00699 -3.04570 D26 0.10976 0.00000 -0.00476 -0.00157 -0.00632 0.10344 D27 -2.94378 0.00000 -0.00006 0.00027 0.00016 -2.94362 D28 -1.05470 0.00005 -0.00179 -0.00186 -0.00381 -1.05851 D29 0.28020 0.00009 0.00030 -0.00019 0.00013 0.28033 D30 0.08492 -0.00002 0.00033 0.00034 0.00061 0.08552 D31 1.97399 0.00003 -0.00141 -0.00179 -0.00336 1.97063 D32 -2.97429 0.00007 0.00069 -0.00012 0.00058 -2.97371 D33 0.01438 0.00001 -0.00136 0.00085 -0.00052 0.01386 D34 -3.12779 -0.00001 -0.00117 0.00064 -0.00054 -3.12833 D35 -3.13440 0.00000 -0.00088 -0.00037 -0.00123 -3.13563 D36 0.00661 -0.00001 -0.00068 -0.00057 -0.00125 0.00536 D37 -0.17204 -0.00006 0.00624 0.00270 0.00871 -0.16333 D38 1.92390 0.00005 0.00531 0.00104 0.00620 1.93010 D39 0.90317 -0.00027 0.00452 0.00201 0.00654 0.90971 D40 3.08145 -0.00008 0.00481 0.00147 0.00612 3.08757 D41 -1.26823 -0.00006 0.00505 0.00235 0.00735 -1.26088 D42 -1.86748 0.00019 -0.00523 0.00266 -0.00252 -1.87000 D43 -2.14378 0.00034 -0.00545 0.00182 -0.00344 -2.14722 D44 1.92348 -0.00073 0.00166 -0.00466 -0.00336 1.92011 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.025947 0.001800 NO RMS Displacement 0.008067 0.001200 NO Predicted change in Energy=-5.970022D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.642732 -1.076801 -0.318282 2 6 0 1.540463 -1.338842 0.418829 3 6 0 0.553279 -0.300902 0.724814 4 6 0 0.793379 1.042756 0.180090 5 6 0 1.999341 1.248425 -0.624183 6 6 0 2.880947 0.250783 -0.855677 7 1 0 -1.229526 0.124093 1.866019 8 1 0 3.384278 -1.846689 -0.532121 9 1 0 1.353776 -2.330753 0.829142 10 6 0 -0.600155 -0.615004 1.380398 11 6 0 -0.130317 2.032384 0.303777 12 1 0 2.157663 2.250966 -1.023760 13 1 0 3.783782 0.404743 -1.442930 14 1 0 -0.057211 2.967604 -0.237744 15 16 0 -2.079047 -0.384538 -0.466109 16 8 0 -3.277790 -0.883148 0.120184 17 8 0 -1.696584 0.961948 -0.810212 18 1 0 -0.813201 -1.616876 1.731468 19 1 0 -0.964693 2.009771 0.993749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351663 0.000000 3 C 2.460870 1.464746 0.000000 4 C 2.856747 2.507418 1.469623 0.000000 5 C 2.431914 2.827083 2.512232 1.464070 0.000000 6 C 1.451902 2.438887 2.867115 2.461295 1.351336 7 H 4.605182 3.450707 2.159019 2.788986 4.229753 8 H 1.090112 2.135852 3.461777 3.945744 3.392088 9 H 2.133163 1.089539 2.184485 3.480787 3.916558 10 C 3.689863 2.455770 1.363400 2.476055 3.774665 11 C 4.212338 3.764294 2.467550 1.359366 2.451764 12 H 3.436135 3.917744 3.484766 2.184101 1.090786 13 H 2.182155 3.396868 3.953885 3.461758 2.136908 14 H 4.863476 4.639949 3.461553 2.145490 2.708195 15 S 4.774545 3.846383 2.890403 3.271937 4.395999 16 O 5.939894 4.848960 3.921948 4.504122 5.739844 17 O 4.819560 4.157241 3.002163 2.680886 3.711676 18 H 4.054211 2.709254 2.147651 3.472969 4.655044 19 H 4.925634 4.221321 2.777728 2.165173 3.461625 6 7 8 9 10 6 C 0.000000 7 H 4.931497 0.000000 8 H 2.181151 5.560777 0.000000 9 H 3.440231 3.711446 2.492045 0.000000 10 C 4.227019 1.085449 4.588081 2.658106 0.000000 11 C 3.685939 2.700081 5.300784 4.638481 2.896295 12 H 2.133571 4.934314 4.305470 5.007157 4.647507 13 H 1.087971 6.013415 2.461326 4.306991 5.313189 14 H 4.049164 3.726351 5.925194 5.585850 3.968407 15 S 5.015669 2.533616 5.655984 4.153276 2.376936 16 O 6.337835 2.873650 6.762918 4.904038 2.971493 17 O 4.632668 2.842949 5.812137 4.778500 2.913367 18 H 4.881413 1.795106 4.774460 2.453488 1.082768 19 H 4.615556 2.094462 6.009502 4.923672 2.678027 11 12 13 14 15 11 C 0.000000 12 H 2.654239 0.000000 13 H 4.584798 2.495698 0.000000 14 H 1.083155 2.457043 4.772207 0.000000 15 S 3.198717 5.020614 5.995824 3.921330 0.000000 16 O 4.294255 6.377729 7.346278 5.032746 1.424548 17 O 2.200000 4.069692 5.544838 2.652908 1.441427 18 H 3.977654 5.601563 5.941043 5.046461 2.819639 19 H 1.082939 3.725268 5.573288 1.804866 3.017563 16 17 18 19 16 O 0.000000 17 O 2.601967 0.000000 18 H 3.034599 3.727041 0.000000 19 H 3.805591 2.210854 3.704018 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 2.665707 -1.208733 -0.447956 2 6 0 1.512211 -1.565037 0.159899 3 6 0 0.573784 -0.566813 0.677956 4 6 0 0.922102 0.848990 0.493651 5 6 0 2.179167 1.159948 -0.189426 6 6 0 3.010800 0.189863 -0.629233 7 1 0 -1.238587 -0.309969 1.822815 8 1 0 3.370362 -1.953046 -0.819178 9 1 0 1.245232 -2.611548 0.303536 10 6 0 -0.629489 -0.949790 1.192080 11 6 0 0.053759 1.840797 0.825576 12 1 0 2.417935 2.216108 -0.321068 13 1 0 3.951103 0.418995 -1.126234 14 1 0 0.211106 2.872789 0.536681 15 16 0 -1.991913 -0.168501 -0.592076 16 8 0 -3.247667 -0.709618 -0.192562 17 8 0 -1.512167 1.190655 -0.576277 18 1 0 -0.920192 -1.989508 1.274931 19 1 0 -0.815929 1.708555 1.457170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9567346 0.6874846 0.5893786 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 336.3493400031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001863 -0.000202 -0.000626 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.444965303171E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028828 0.000053599 -0.000018175 2 6 0.000048436 -0.000046503 0.000079320 3 6 0.000061480 0.000311707 -0.000073721 4 6 0.000012687 -0.000235352 0.000012831 5 6 0.000020487 0.000040333 -0.000000375 6 6 -0.000022370 -0.000026184 0.000024504 7 1 0.000023977 -0.000065894 -0.000106474 8 1 -0.000008155 0.000007056 0.000008517 9 1 0.000009968 -0.000004590 -0.000015042 10 6 0.002928293 -0.000449785 0.004141402 11 6 0.003046247 0.002159078 0.002094975 12 1 -0.000008396 -0.000029887 -0.000006422 13 1 -0.000033468 -0.000001607 -0.000007511 14 1 -0.000001041 -0.000066888 0.000009156 15 16 -0.003351447 0.000609698 -0.004083277 16 8 0.000285749 0.000241672 0.000008178 17 8 -0.003107044 -0.002321967 -0.002042608 18 1 0.000093150 -0.000126806 -0.000062937 19 1 -0.000027380 -0.000047680 0.000037657 ------------------------------------------------------------------- Cartesian Forces: Max 0.004141402 RMS 0.001271349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004367983 RMS 0.000615282 Search for a local minimum. Step number 11 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.94D-05 DEPred=-5.97D-06 R= 3.26D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 2.5540D+00 1.5506D-01 Trust test= 3.26D+00 RLast= 5.17D-02 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00395 0.00865 0.01148 0.01679 0.01811 Eigenvalues --- 0.02008 0.02045 0.02046 0.02091 0.02210 Eigenvalues --- 0.02382 0.02749 0.03417 0.04620 0.05315 Eigenvalues --- 0.06248 0.07029 0.09324 0.11634 0.12171 Eigenvalues --- 0.12582 0.14076 0.15999 0.16001 0.16013 Eigenvalues --- 0.16030 0.20672 0.21998 0.22596 0.23892 Eigenvalues --- 0.24440 0.34689 0.34763 0.34802 0.34838 Eigenvalues --- 0.35058 0.35243 0.35467 0.35483 0.35585 Eigenvalues --- 0.36098 0.37162 0.41299 0.48810 0.51788 Eigenvalues --- 0.52452 0.61722 0.82644 1.022791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.08757359D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39798 -0.47667 0.06173 0.03950 -0.02254 Iteration 1 RMS(Cart)= 0.00321090 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000695 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55427 0.00000 0.00006 -0.00002 0.00003 2.55431 R2 2.74370 -0.00006 0.00006 -0.00019 -0.00013 2.74357 R3 2.06001 -0.00001 -0.00002 -0.00004 -0.00006 2.05995 R4 2.76797 0.00007 0.00013 0.00019 0.00032 2.76829 R5 2.05893 0.00000 0.00009 -0.00005 0.00004 2.05897 R6 2.77718 0.00004 -0.00040 -0.00020 -0.00060 2.77658 R7 2.57645 0.00024 0.00009 0.00024 0.00033 2.57678 R8 2.76669 -0.00002 0.00014 -0.00010 0.00004 2.76674 R9 2.56883 0.00010 0.00021 -0.00019 0.00003 2.56886 R10 2.55365 -0.00005 0.00014 -0.00021 -0.00007 2.55359 R11 2.06129 -0.00003 0.00008 -0.00013 -0.00005 2.06124 R12 2.05597 -0.00002 0.00000 -0.00009 -0.00009 2.05588 R13 2.05120 -0.00011 -0.00016 -0.00020 -0.00036 2.05084 R14 4.49176 0.00358 0.00000 0.00000 0.00000 4.49176 R15 5.61531 0.00079 0.00282 -0.00382 -0.00101 5.61430 R16 2.04613 -0.00010 0.00016 0.00019 0.00034 2.04647 R17 2.04687 -0.00006 -0.00009 -0.00017 -0.00026 2.04661 R18 4.15740 0.00437 0.00000 0.00000 0.00000 4.15740 R19 2.04646 0.00005 0.00012 0.00000 0.00013 2.04658 R20 2.69201 -0.00066 -0.00045 -0.00009 -0.00054 2.69146 R21 2.72390 -0.00048 -0.00101 -0.00006 -0.00106 2.72284 R22 5.73456 0.00041 0.00686 -0.00315 0.00374 5.73830 A1 2.10937 0.00001 -0.00011 0.00006 -0.00004 2.10932 A2 2.12327 -0.00001 -0.00008 0.00003 -0.00005 2.12322 A3 2.05055 0.00000 0.00019 -0.00010 0.00009 2.05064 A4 2.12487 0.00001 0.00020 -0.00013 0.00006 2.12493 A5 2.11951 -0.00002 -0.00026 0.00006 -0.00019 2.11932 A6 2.03865 0.00001 0.00006 0.00008 0.00014 2.03879 A7 2.04917 -0.00007 -0.00010 -0.00006 -0.00016 2.04902 A8 2.10292 -0.00012 -0.00070 0.00014 -0.00055 2.10238 A9 2.12595 0.00019 0.00079 -0.00005 0.00073 2.12668 A10 2.05627 0.00003 0.00007 0.00013 0.00020 2.05647 A11 2.11866 0.00012 0.00054 -0.00023 0.00031 2.11897 A12 2.10299 -0.00014 -0.00059 0.00008 -0.00051 2.10249 A13 2.12678 0.00001 0.00007 -0.00009 -0.00002 2.12676 A14 2.03745 0.00000 0.00009 0.00001 0.00011 2.03756 A15 2.11893 -0.00001 -0.00017 0.00008 -0.00008 2.11885 A16 2.09972 0.00001 -0.00012 0.00009 -0.00003 2.09969 A17 2.05481 0.00000 0.00016 -0.00005 0.00011 2.05492 A18 2.12866 -0.00001 -0.00004 -0.00004 -0.00008 2.12858 A19 2.15171 0.00003 0.00070 -0.00017 0.00053 2.15224 A20 2.18854 -0.00007 0.00155 0.00071 0.00223 2.19077 A21 2.13594 0.00000 -0.00083 -0.00040 -0.00122 2.13471 A22 1.29605 -0.00007 -0.00281 -0.00112 -0.00393 1.29212 A23 1.95077 0.00007 -0.00023 0.00072 0.00048 1.95125 A24 2.13794 0.00009 0.00037 -0.00013 0.00023 2.13817 A25 1.65437 0.00030 -0.00071 -0.00061 -0.00132 1.65305 A26 2.17282 -0.00013 -0.00050 -0.00017 -0.00066 2.17215 A27 1.78749 -0.00022 -0.00037 -0.00053 -0.00090 1.78659 A28 1.96987 0.00004 0.00012 0.00033 0.00045 1.97032 A29 1.33247 -0.00006 0.00125 0.00085 0.00210 1.33457 A30 2.27639 0.00028 -0.00004 -0.00018 -0.00021 2.27619 A31 0.90801 0.00104 -0.00097 0.00127 0.00030 0.90831 A32 1.18071 0.00093 -0.00163 0.00095 -0.00067 1.18003 A33 2.12062 -0.00071 0.00129 -0.00006 0.00121 2.12183 D1 -0.01631 -0.00001 0.00034 -0.00021 0.00013 -0.01618 D2 -3.13838 0.00001 0.00074 -0.00108 -0.00034 -3.13872 D3 3.12477 -0.00001 -0.00015 0.00064 0.00049 3.12526 D4 0.00270 0.00000 0.00025 -0.00023 0.00002 0.00272 D5 0.00077 -0.00001 0.00101 0.00097 0.00198 0.00275 D6 -3.14025 0.00001 0.00103 0.00115 0.00218 -3.13807 D7 -3.14033 0.00000 0.00148 0.00015 0.00163 -3.13870 D8 0.00184 0.00001 0.00150 0.00033 0.00183 0.00367 D9 0.01668 0.00003 -0.00242 -0.00088 -0.00330 0.01338 D10 3.05152 0.00002 -0.00246 -0.00053 -0.00299 3.04852 D11 3.13961 0.00002 -0.00281 -0.00005 -0.00285 3.13676 D12 -0.10873 0.00001 -0.00285 0.00030 -0.00255 -0.11129 D13 -0.00238 -0.00004 0.00314 0.00122 0.00436 0.00198 D14 3.02967 -0.00005 0.00334 0.00107 0.00441 3.03408 D15 -3.03572 -0.00001 0.00328 0.00085 0.00414 -3.03158 D16 -0.00367 -0.00002 0.00348 0.00070 0.00418 0.00052 D17 2.84211 0.00005 -0.00256 -0.00027 -0.00283 2.83929 D18 -1.80191 -0.00007 -0.00492 -0.00149 -0.00642 -1.80832 D19 0.04381 -0.00035 -0.00118 -0.00096 -0.00215 0.04166 D20 -0.41102 0.00001 -0.00266 0.00009 -0.00257 -0.41359 D21 1.22815 -0.00010 -0.00503 -0.00112 -0.00616 1.22199 D22 3.07386 -0.00039 -0.00128 -0.00059 -0.00189 3.07197 D23 -0.01262 0.00004 -0.00196 -0.00052 -0.00249 -0.01510 D24 3.13652 0.00001 -0.00162 -0.00149 -0.00311 3.13341 D25 -3.04570 0.00003 -0.00223 -0.00035 -0.00258 -3.04828 D26 0.10344 -0.00001 -0.00189 -0.00132 -0.00321 0.10023 D27 -2.94362 -0.00009 -0.00007 0.00012 0.00005 -2.94357 D28 -1.05851 -0.00013 -0.00092 -0.00100 -0.00190 -1.06041 D29 0.28033 0.00001 0.00016 -0.00037 -0.00021 0.28012 D30 0.08552 -0.00009 0.00018 -0.00003 0.00015 0.08567 D31 1.97063 -0.00013 -0.00067 -0.00115 -0.00181 1.96883 D32 -2.97371 0.00002 0.00041 -0.00052 -0.00011 -2.97382 D33 0.01386 -0.00001 -0.00014 -0.00057 -0.00072 0.01314 D34 -3.12833 -0.00003 -0.00016 -0.00076 -0.00093 -3.12926 D35 -3.13563 0.00002 -0.00050 0.00044 -0.00006 -3.13569 D36 0.00536 0.00001 -0.00052 0.00025 -0.00027 0.00509 D37 -0.16333 0.00002 0.00319 0.00203 0.00521 -0.15812 D38 1.93010 0.00001 0.00232 0.00114 0.00346 1.93356 D39 0.90971 -0.00028 0.00118 0.00195 0.00312 0.91284 D40 3.08757 -0.00014 0.00123 0.00148 0.00271 3.09028 D41 -1.26088 -0.00007 0.00159 0.00204 0.00363 -1.25725 D42 -1.87000 0.00028 -0.00102 0.00190 0.00088 -1.86912 D43 -2.14722 0.00038 -0.00155 0.00122 -0.00030 -2.14752 D44 1.92011 -0.00072 -0.00028 -0.00407 -0.00436 1.91575 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.011927 0.001800 NO RMS Displacement 0.003213 0.001200 NO Predicted change in Energy=-2.200621D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644455 -1.076084 -0.316172 2 6 0 1.542564 -1.338241 0.421496 3 6 0 0.553256 -0.301274 0.724723 4 6 0 0.793193 1.042114 0.180119 5 6 0 1.997998 1.247656 -0.625962 6 6 0 2.880291 0.250525 -0.856826 7 1 0 -1.231812 0.120049 1.864313 8 1 0 3.387176 -1.845279 -0.528247 9 1 0 1.357625 -2.329616 0.833940 10 6 0 -0.601169 -0.617239 1.378023 11 6 0 -0.129528 2.032485 0.305302 12 1 0 2.154612 2.249473 -1.027947 13 1 0 3.781783 0.404251 -1.446116 14 1 0 -0.056700 2.967665 -0.236048 15 16 0 -2.081233 -0.382029 -0.466944 16 8 0 -3.280480 -0.876837 0.120841 17 8 0 -1.695127 0.962955 -0.810497 18 1 0 -0.812931 -1.620371 1.726819 19 1 0 -0.962858 2.009718 0.996636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351682 0.000000 3 C 2.461078 1.464915 0.000000 4 C 2.856613 2.507172 1.469304 0.000000 5 C 2.431798 2.826915 2.512133 1.464093 0.000000 6 C 1.451833 2.438811 2.867207 2.461270 1.351299 7 H 4.605506 3.450433 2.159316 2.790584 4.231387 8 H 1.090079 2.135812 3.461934 3.945576 3.391992 9 H 2.133080 1.089558 2.184744 3.480607 3.916409 10 C 3.689838 2.455683 1.363573 2.476423 3.774845 11 C 4.212411 3.764463 2.467497 1.359381 2.451443 12 H 3.435971 3.917548 3.484610 2.184171 1.090761 13 H 2.182127 3.396815 3.953947 3.461674 2.136791 14 H 4.863596 4.640133 3.461372 2.145521 2.707813 15 S 4.778763 3.851697 2.892599 3.272491 4.395598 16 O 5.944369 4.854383 3.923452 4.503409 5.738772 17 O 4.820167 4.158840 3.001733 2.679426 3.708677 18 H 4.052601 2.707734 2.147249 3.472858 4.654297 19 H 4.925276 4.220989 2.777269 2.164872 3.461247 6 7 8 9 10 6 C 0.000000 7 H 4.932648 0.000000 8 H 2.181122 5.560747 0.000000 9 H 3.440106 3.710486 2.491829 0.000000 10 C 4.227071 1.085257 4.587902 2.658031 0.000000 11 C 3.685775 2.702399 5.300855 4.638858 2.897277 12 H 2.133468 4.936343 4.305335 5.006982 4.647694 13 H 1.087925 6.014636 2.461419 4.306881 5.313141 14 H 4.048967 3.728448 5.925378 5.586267 3.969032 15 S 5.016858 2.531473 5.661127 4.160666 2.376935 16 O 6.338918 2.868887 6.768813 4.912340 2.970960 17 O 4.630784 2.842491 5.813403 4.781683 2.912624 18 H 4.880099 1.795390 4.772505 2.451851 1.082947 19 H 4.615179 2.096676 6.009082 4.923507 2.679026 11 12 13 14 15 11 C 0.000000 12 H 2.653664 0.000000 13 H 4.584426 2.495475 0.000000 14 H 1.083017 2.456177 4.771720 0.000000 15 S 3.199280 5.018158 5.995997 3.920778 0.000000 16 O 4.292630 6.374461 7.346570 5.029943 1.424260 17 O 2.200000 4.064838 5.541905 2.652037 1.440863 18 H 3.978832 5.600959 5.939529 5.047257 2.820404 19 H 1.083005 3.724921 5.572807 1.805075 3.018822 16 17 18 19 16 O 0.000000 17 O 2.601070 0.000000 18 H 3.036578 3.726904 0.000000 19 H 3.804023 2.213066 3.705832 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 2.669024 -1.205905 -0.447687 2 6 0 1.516247 -1.564720 0.160097 3 6 0 0.574689 -0.568464 0.676739 4 6 0 0.921275 0.847733 0.494748 5 6 0 2.176947 1.161563 -0.189626 6 6 0 3.010332 0.193385 -0.630204 7 1 0 -1.240372 -0.318427 1.819404 8 1 0 3.375619 -1.948701 -0.818160 9 1 0 1.252072 -2.611882 0.304315 10 6 0 -0.629150 -0.954747 1.187512 11 6 0 0.052776 1.838336 0.829909 12 1 0 2.412944 2.218210 -0.322148 13 1 0 3.949149 0.424713 -1.128895 14 1 0 0.208711 2.870899 0.542814 15 16 0 -1.993366 -0.167812 -0.592789 16 8 0 -3.248892 -0.707601 -0.191791 17 8 0 -1.511594 1.189998 -0.574515 18 1 0 -0.917391 -1.995658 1.266226 19 1 0 -0.815817 1.703573 1.462590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9579654 0.6870751 0.5891148 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 336.3465683798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000867 -0.000030 -0.000288 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.445265334162E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022554 0.000016157 -0.000008591 2 6 -0.000017472 -0.000024007 0.000016728 3 6 0.000031622 0.000045395 0.000030060 4 6 0.000063047 -0.000052956 -0.000012166 5 6 -0.000010946 0.000034697 -0.000024559 6 6 0.000006316 -0.000025145 0.000012536 7 1 0.000000673 -0.000012827 -0.000082303 8 1 0.000011805 0.000002254 0.000014881 9 1 -0.000003193 0.000019356 -0.000008953 10 6 0.003121469 -0.000521315 0.004073096 11 6 0.002914641 0.002022978 0.002135417 12 1 -0.000006441 -0.000008564 0.000010332 13 1 0.000003574 -0.000001055 -0.000001996 14 1 0.000002393 -0.000015780 -0.000004357 15 16 -0.003184760 0.000288436 -0.004051944 16 8 0.000024915 0.000096060 0.000115422 17 8 -0.002969009 -0.001806383 -0.002166685 18 1 0.000058044 -0.000033033 -0.000041111 19 1 -0.000024123 -0.000024267 -0.000005808 ------------------------------------------------------------------- Cartesian Forces: Max 0.004073096 RMS 0.001237032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004282693 RMS 0.000605878 Search for a local minimum. Step number 12 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -3.00D-06 DEPred=-2.20D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 2.5540D+00 6.0434D-02 Trust test= 1.36D+00 RLast= 2.01D-02 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00392 0.00703 0.01221 0.01671 0.01811 Eigenvalues --- 0.01979 0.02007 0.02058 0.02097 0.02191 Eigenvalues --- 0.02388 0.02577 0.03278 0.04691 0.05256 Eigenvalues --- 0.06034 0.06851 0.09373 0.11073 0.12180 Eigenvalues --- 0.12589 0.13678 0.15999 0.16001 0.16009 Eigenvalues --- 0.16038 0.20391 0.21999 0.22580 0.24133 Eigenvalues --- 0.24440 0.34555 0.34732 0.34785 0.34821 Eigenvalues --- 0.34914 0.35087 0.35396 0.35538 0.35610 Eigenvalues --- 0.35807 0.37233 0.41177 0.49123 0.51801 Eigenvalues --- 0.52493 0.62159 0.87631 1.017791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.47468051D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50481 -0.52020 -0.06573 0.11111 -0.02999 Iteration 1 RMS(Cart)= 0.00157537 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55431 -0.00001 -0.00002 0.00003 0.00001 2.55432 R2 2.74357 -0.00002 -0.00007 0.00004 -0.00002 2.74354 R3 2.05995 0.00000 -0.00003 0.00003 0.00000 2.05995 R4 2.76829 -0.00002 0.00010 -0.00006 0.00003 2.76832 R5 2.05897 -0.00002 -0.00001 -0.00005 -0.00006 2.05890 R6 2.77658 0.00022 -0.00038 0.00015 -0.00023 2.77636 R7 2.57678 0.00013 0.00011 -0.00001 0.00010 2.57688 R8 2.76674 0.00000 -0.00005 0.00010 0.00006 2.76679 R9 2.56886 0.00015 -0.00005 0.00024 0.00019 2.56904 R10 2.55359 0.00001 -0.00005 0.00011 0.00006 2.55364 R11 2.06124 -0.00001 -0.00005 0.00000 -0.00005 2.06119 R12 2.05588 0.00000 -0.00005 0.00004 0.00000 2.05588 R13 2.05084 -0.00005 -0.00027 -0.00002 -0.00029 2.05054 R14 4.49176 0.00356 0.00000 0.00000 0.00000 4.49176 R15 5.61430 0.00086 -0.00130 -0.00207 -0.00338 5.61092 R16 2.04647 -0.00016 0.00019 -0.00005 0.00013 2.04661 R17 2.04661 -0.00001 -0.00015 0.00003 -0.00012 2.04648 R18 4.15740 0.00428 0.00000 0.00000 0.00000 4.15740 R19 2.04658 0.00002 0.00008 0.00001 0.00009 2.04668 R20 2.69146 -0.00038 -0.00025 0.00009 -0.00016 2.69130 R21 2.72284 -0.00003 -0.00037 0.00021 -0.00016 2.72268 R22 5.73830 0.00037 0.00049 -0.00083 -0.00034 5.73796 A1 2.10932 0.00003 0.00000 0.00004 0.00004 2.10936 A2 2.12322 -0.00001 -0.00005 0.00000 -0.00005 2.12317 A3 2.05064 -0.00001 0.00006 -0.00005 0.00001 2.05065 A4 2.12493 0.00003 -0.00002 -0.00003 -0.00004 2.12489 A5 2.11932 -0.00001 -0.00008 0.00008 0.00000 2.11932 A6 2.03879 -0.00002 0.00010 -0.00006 0.00003 2.03882 A7 2.04902 -0.00005 -0.00006 0.00005 -0.00001 2.04901 A8 2.10238 -0.00013 -0.00028 -0.00004 -0.00032 2.10206 A9 2.12668 0.00019 0.00037 -0.00002 0.00035 2.12703 A10 2.05647 -0.00001 0.00015 -0.00003 0.00012 2.05659 A11 2.11897 0.00013 0.00008 -0.00007 0.00001 2.11898 A12 2.10249 -0.00012 -0.00022 0.00010 -0.00012 2.10236 A13 2.12676 0.00000 -0.00006 -0.00005 -0.00012 2.12664 A14 2.03756 -0.00001 0.00006 -0.00002 0.00004 2.03760 A15 2.11885 0.00001 0.00001 0.00007 0.00008 2.11892 A16 2.09969 0.00001 -0.00001 0.00001 0.00000 2.09968 A17 2.05492 -0.00001 0.00007 -0.00004 0.00002 2.05494 A18 2.12858 0.00000 -0.00005 0.00004 -0.00002 2.12856 A19 2.15224 0.00000 0.00005 -0.00009 -0.00004 2.15220 A20 2.19077 -0.00003 0.00065 0.00067 0.00132 2.19209 A21 2.13471 0.00005 -0.00067 -0.00019 -0.00086 2.13386 A22 1.29212 -0.00004 -0.00129 -0.00112 -0.00240 1.28972 A23 1.95125 0.00004 0.00062 0.00025 0.00086 1.95212 A24 2.13817 0.00009 0.00006 -0.00002 0.00004 2.13821 A25 1.65305 0.00031 -0.00029 -0.00013 -0.00042 1.65263 A26 2.17215 -0.00011 -0.00031 0.00001 -0.00029 2.17186 A27 1.78659 -0.00025 -0.00029 -0.00025 -0.00054 1.78605 A28 1.97032 0.00002 0.00025 0.00002 0.00027 1.97059 A29 1.33457 -0.00004 0.00055 0.00021 0.00077 1.33534 A30 2.27619 0.00025 -0.00052 -0.00041 -0.00093 2.27525 A31 0.90831 0.00103 0.00042 0.00069 0.00111 0.90942 A32 1.18003 0.00092 -0.00003 0.00039 0.00036 1.18039 A33 2.12183 -0.00082 0.00015 -0.00039 -0.00025 2.12158 D1 -0.01618 -0.00001 -0.00006 -0.00034 -0.00040 -0.01658 D2 -3.13872 0.00003 -0.00022 0.00032 0.00010 -3.13862 D3 3.12526 -0.00003 0.00008 -0.00091 -0.00082 3.12444 D4 0.00272 0.00001 -0.00008 -0.00025 -0.00033 0.00240 D5 0.00275 -0.00002 0.00072 -0.00008 0.00064 0.00339 D6 -3.13807 -0.00001 0.00083 -0.00009 0.00074 -3.13733 D7 -3.13870 0.00000 0.00058 0.00047 0.00105 -3.13765 D8 0.00367 0.00001 0.00069 0.00045 0.00114 0.00481 D9 0.01338 0.00005 -0.00099 0.00036 -0.00063 0.01275 D10 3.04852 0.00006 -0.00069 0.00026 -0.00043 3.04809 D11 3.13676 0.00002 -0.00084 -0.00026 -0.00110 3.13565 D12 -0.11129 0.00002 -0.00054 -0.00037 -0.00091 -0.11219 D13 0.00198 -0.00007 0.00139 0.00000 0.00139 0.00337 D14 3.03408 -0.00007 0.00141 0.00004 0.00146 3.03553 D15 -3.03158 -0.00006 0.00113 0.00011 0.00123 -3.03035 D16 0.00052 -0.00005 0.00115 0.00015 0.00130 0.00182 D17 2.83929 0.00004 -0.00110 0.00001 -0.00109 2.83820 D18 -1.80832 -0.00003 -0.00243 -0.00116 -0.00359 -1.81191 D19 0.04166 -0.00032 -0.00122 0.00009 -0.00114 0.04052 D20 -0.41359 0.00003 -0.00081 -0.00009 -0.00090 -0.41449 D21 1.22199 -0.00004 -0.00214 -0.00126 -0.00341 1.21858 D22 3.07197 -0.00033 -0.00093 -0.00002 -0.00096 3.07102 D23 -0.01510 0.00005 -0.00081 -0.00040 -0.00121 -0.01631 D24 3.13341 0.00003 -0.00105 0.00013 -0.00092 3.13249 D25 -3.04828 0.00003 -0.00085 -0.00044 -0.00129 -3.04957 D26 0.10023 0.00001 -0.00109 0.00010 -0.00099 0.09924 D27 -2.94357 -0.00012 -0.00003 -0.00004 -0.00007 -2.94364 D28 -1.06041 -0.00018 -0.00057 -0.00044 -0.00101 -1.06142 D29 0.28012 -0.00001 -0.00006 -0.00027 -0.00033 0.27979 D30 0.08567 -0.00011 0.00002 0.00000 0.00002 0.08569 D31 1.96883 -0.00017 -0.00052 -0.00040 -0.00092 1.96790 D32 -2.97382 0.00000 -0.00002 -0.00023 -0.00025 -2.97407 D33 0.01314 0.00000 -0.00025 0.00045 0.00020 0.01334 D34 -3.12926 -0.00001 -0.00037 0.00047 0.00010 -3.12916 D35 -3.13569 0.00002 0.00000 -0.00011 -0.00011 -3.13580 D36 0.00509 0.00001 -0.00012 -0.00009 -0.00021 0.00488 D37 -0.15812 0.00001 0.00220 0.00196 0.00415 -0.15397 D38 1.93356 -0.00002 0.00146 0.00117 0.00262 1.93618 D39 0.91284 -0.00029 0.00073 0.00142 0.00214 0.91498 D40 3.09028 -0.00016 0.00062 0.00129 0.00191 3.09219 D41 -1.25725 -0.00010 0.00100 0.00139 0.00240 -1.25485 D42 -1.86912 0.00026 0.00058 0.00065 0.00124 -1.86788 D43 -2.14752 0.00039 -0.00005 0.00022 0.00018 -2.14734 D44 1.91575 -0.00074 -0.00171 -0.00263 -0.00433 1.91141 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008452 0.001800 NO RMS Displacement 0.001575 0.001200 NO Predicted change in Energy=-7.448268D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.645183 -1.075791 -0.315324 2 6 0 1.543146 -1.338220 0.422038 3 6 0 0.553139 -0.301622 0.724327 4 6 0 0.792977 1.041700 0.179841 5 6 0 1.997449 1.247388 -0.626753 6 6 0 2.880268 0.250531 -0.856976 7 1 0 -1.232411 0.118273 1.863487 8 1 0 3.388783 -1.844504 -0.526058 9 1 0 1.358848 -2.329348 0.835274 10 6 0 -0.601525 -0.618394 1.376919 11 6 0 -0.129611 2.032256 0.305603 12 1 0 2.153469 2.249018 -1.029360 13 1 0 3.781567 0.404292 -1.446547 14 1 0 -0.056913 2.967480 -0.235559 15 16 0 -2.082248 -0.380945 -0.467235 16 8 0 -3.281245 -0.872364 0.123686 17 8 0 -1.694601 0.963300 -0.811599 18 1 0 -0.812432 -1.622226 1.724433 19 1 0 -0.962730 2.009096 0.997256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351687 0.000000 3 C 2.461069 1.464932 0.000000 4 C 2.856505 2.507076 1.469184 0.000000 5 C 2.431811 2.826963 2.512147 1.464123 0.000000 6 C 1.451820 2.438832 2.867215 2.461244 1.351331 7 H 4.605295 3.450053 2.159210 2.790982 4.231808 8 H 1.090078 2.135787 3.461911 3.945463 3.392011 9 H 2.133059 1.089526 2.184754 3.480484 3.916424 10 C 3.689717 2.455516 1.363624 2.476599 3.774985 11 C 4.212480 3.764542 2.467481 1.359480 2.451467 12 H 3.435984 3.917566 3.484572 2.184199 1.090733 13 H 2.182127 3.396834 3.953954 3.461660 2.136807 14 H 4.863715 4.640224 3.461297 2.145577 2.707796 15 S 4.780637 3.853656 2.893333 3.272544 4.395548 16 O 5.946146 4.856004 3.922883 4.501786 5.737693 17 O 4.820571 4.159550 3.001905 2.679019 3.707574 18 H 4.051457 2.706592 2.146856 3.472694 4.653836 19 H 4.925082 4.220760 2.777007 2.164839 3.461252 6 7 8 9 10 6 C 0.000000 7 H 4.932802 0.000000 8 H 2.181115 5.560383 0.000000 9 H 3.440088 3.709811 2.491774 0.000000 10 C 4.227080 1.085101 4.587726 2.657782 0.000000 11 C 3.685852 2.703054 5.300945 4.638928 2.897649 12 H 2.133519 4.936884 4.305373 5.006968 4.647820 13 H 1.087922 6.014824 2.461435 4.306862 5.313129 14 H 4.049075 3.729044 5.925572 5.586363 3.969280 15 S 5.017691 2.530555 5.663713 4.163406 2.376936 16 O 6.339308 2.864610 6.771742 4.915243 2.969173 17 O 4.630283 2.843198 5.814300 4.783019 2.913105 18 H 4.879234 1.795844 4.771197 2.450527 1.083017 19 H 4.615123 2.097211 6.008859 4.923216 2.679238 11 12 13 14 15 11 C 0.000000 12 H 2.653595 0.000000 13 H 4.584496 2.495548 0.000000 14 H 1.082952 2.456033 4.771829 0.000000 15 S 3.199001 5.017369 5.996663 3.920154 0.000000 16 O 4.289838 6.372492 7.347025 5.026905 1.424175 17 O 2.200000 4.063020 5.541124 2.651525 1.440781 18 H 3.979266 5.600578 5.938578 5.047552 2.820748 19 H 1.083055 3.724974 5.572783 1.805225 3.018335 16 17 18 19 16 O 0.000000 17 O 2.600358 0.000000 18 H 3.036399 3.727549 0.000000 19 H 3.800190 2.213884 3.706464 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 2.670726 -1.204209 -0.447609 2 6 0 1.517889 -1.564560 0.159161 3 6 0 0.574938 -0.569513 0.675643 4 6 0 0.920591 0.847004 0.495352 5 6 0 2.175927 1.162632 -0.188875 6 6 0 3.010508 0.195508 -0.629603 7 1 0 -1.241069 -0.323058 1.817380 8 1 0 3.378691 -1.946100 -0.817275 9 1 0 1.254932 -2.612042 0.303040 10 6 0 -0.629026 -0.957669 1.184833 11 6 0 0.051526 1.836741 0.832000 12 1 0 2.410738 2.219580 -0.320873 13 1 0 3.949117 0.428066 -1.128105 14 1 0 0.206756 2.869713 0.546244 15 16 0 -1.993896 -0.167639 -0.593595 16 8 0 -3.248902 -0.706148 -0.189567 17 8 0 -1.511421 1.189826 -0.574663 18 1 0 -0.915768 -1.999258 1.260975 19 1 0 -0.816956 1.700291 1.464559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9588699 0.6869521 0.5890267 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 336.3512791952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000514 0.000019 -0.000171 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.445389482826E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006680 0.000015862 0.000011422 2 6 0.000005801 0.000005529 0.000007855 3 6 0.000032991 -0.000022260 0.000026185 4 6 0.000018349 0.000078820 -0.000024766 5 6 0.000000084 -0.000011146 0.000020619 6 6 -0.000020864 -0.000000475 0.000000439 7 1 -0.000049088 0.000002834 -0.000028054 8 1 0.000004093 -0.000003087 -0.000005872 9 1 -0.000010630 0.000003290 -0.000013966 10 6 0.003220027 -0.000553446 0.003990925 11 6 0.002921926 0.001888931 0.002124994 12 1 -0.000006565 -0.000003914 0.000002796 13 1 0.000005209 -0.000000926 0.000000304 14 1 0.000002315 0.000007384 -0.000008397 15 16 -0.003098307 0.000246348 -0.004039133 16 8 -0.000122472 0.000006931 0.000148146 17 8 -0.002897570 -0.001674961 -0.002186399 18 1 0.000005392 0.000018519 -0.000003815 19 1 -0.000004010 -0.000004233 -0.000023284 ------------------------------------------------------------------- Cartesian Forces: Max 0.004039133 RMS 0.001222831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004241654 RMS 0.000601373 Search for a local minimum. Step number 13 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.24D-06 DEPred=-7.45D-07 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 2.5540D+00 3.4599D-02 Trust test= 1.67D+00 RLast= 1.15D-02 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00361 0.00531 0.01272 0.01617 0.01809 Eigenvalues --- 0.01937 0.02002 0.02077 0.02121 0.02175 Eigenvalues --- 0.02411 0.02546 0.03098 0.04412 0.04941 Eigenvalues --- 0.05576 0.06262 0.09123 0.11173 0.12155 Eigenvalues --- 0.12307 0.13926 0.15998 0.16001 0.16011 Eigenvalues --- 0.16044 0.18715 0.21998 0.22645 0.23995 Eigenvalues --- 0.24453 0.34686 0.34763 0.34786 0.34852 Eigenvalues --- 0.35023 0.35172 0.35487 0.35588 0.35677 Eigenvalues --- 0.35994 0.37390 0.41132 0.49484 0.51861 Eigenvalues --- 0.52582 0.62737 0.94086 1.047341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.43901971D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04811 -0.89520 -0.32637 0.21395 -0.04049 Iteration 1 RMS(Cart)= 0.00183084 RMS(Int)= 0.00000593 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55432 -0.00001 0.00000 0.00001 0.00001 2.55432 R2 2.74354 -0.00002 -0.00007 0.00002 -0.00005 2.74349 R3 2.05995 0.00001 0.00000 0.00003 0.00003 2.05998 R4 2.76832 -0.00001 0.00005 -0.00003 0.00002 2.76834 R5 2.05890 -0.00001 -0.00010 0.00003 -0.00007 2.05883 R6 2.77636 0.00027 -0.00015 0.00002 -0.00014 2.77622 R7 2.57688 0.00016 0.00014 0.00003 0.00017 2.57704 R8 2.76679 -0.00003 0.00002 -0.00011 -0.00008 2.76671 R9 2.56904 0.00006 0.00013 -0.00014 -0.00001 2.56903 R10 2.55364 -0.00003 -0.00001 0.00001 0.00000 2.55364 R11 2.06119 -0.00001 -0.00010 0.00003 -0.00007 2.06111 R12 2.05588 0.00000 -0.00002 0.00003 0.00001 2.05589 R13 2.05054 0.00002 -0.00030 0.00014 -0.00016 2.05038 R14 4.49176 0.00354 0.00000 0.00000 0.00000 4.49176 R15 5.61092 0.00092 -0.00453 -0.00055 -0.00508 5.60584 R16 2.04661 -0.00018 0.00013 -0.00009 0.00004 2.04665 R17 2.04648 0.00001 -0.00013 0.00006 -0.00006 2.04642 R18 4.15740 0.00424 0.00000 0.00000 0.00000 4.15740 R19 2.04668 -0.00001 0.00006 -0.00004 0.00002 2.04670 R20 2.69130 -0.00024 -0.00003 0.00016 0.00013 2.69143 R21 2.72268 0.00009 0.00017 0.00021 0.00038 2.72306 R22 5.73796 0.00034 -0.00214 0.00033 -0.00182 5.73614 A1 2.10936 0.00002 0.00008 -0.00003 0.00005 2.10942 A2 2.12317 -0.00001 -0.00002 0.00001 -0.00002 2.12315 A3 2.05065 -0.00001 -0.00006 0.00003 -0.00004 2.05062 A4 2.12489 0.00004 -0.00012 0.00003 -0.00009 2.12480 A5 2.11932 -0.00001 0.00008 -0.00002 0.00006 2.11938 A6 2.03882 -0.00002 0.00004 -0.00001 0.00003 2.03885 A7 2.04901 -0.00007 0.00001 -0.00002 -0.00001 2.04900 A8 2.10206 -0.00011 -0.00009 0.00001 -0.00009 2.10197 A9 2.12703 0.00018 0.00011 0.00001 0.00012 2.12715 A10 2.05659 -0.00002 0.00012 0.00000 0.00013 2.05672 A11 2.11898 0.00015 -0.00019 0.00005 -0.00014 2.11884 A12 2.10236 -0.00013 0.00007 -0.00005 0.00002 2.10238 A13 2.12664 0.00003 -0.00016 0.00005 -0.00011 2.12653 A14 2.03760 -0.00002 0.00002 -0.00003 -0.00001 2.03758 A15 2.11892 -0.00001 0.00014 -0.00001 0.00013 2.11905 A16 2.09968 0.00001 0.00005 -0.00002 0.00002 2.09971 A17 2.05494 -0.00001 -0.00003 0.00002 -0.00001 2.05493 A18 2.12856 0.00000 -0.00001 0.00000 -0.00001 2.12855 A19 2.15220 0.00001 -0.00029 0.00015 -0.00014 2.15206 A20 2.19209 -0.00003 0.00090 0.00079 0.00169 2.19378 A21 2.13386 0.00011 -0.00073 0.00010 -0.00062 2.13324 A22 1.28972 -0.00003 -0.00193 -0.00115 -0.00308 1.28664 A23 1.95212 -0.00003 0.00114 -0.00036 0.00077 1.95289 A24 2.13821 0.00009 -0.00010 0.00001 -0.00009 2.13812 A25 1.65263 0.00031 -0.00049 0.00051 0.00001 1.65264 A26 2.17186 -0.00010 -0.00019 0.00007 -0.00012 2.17174 A27 1.78605 -0.00025 -0.00055 -0.00004 -0.00059 1.78547 A28 1.97059 0.00000 0.00031 -0.00008 0.00023 1.97081 A29 1.33534 -0.00003 0.00081 -0.00037 0.00044 1.33577 A30 2.27525 0.00027 -0.00116 -0.00044 -0.00160 2.27365 A31 0.90942 0.00101 0.00150 0.00019 0.00170 0.91112 A32 1.18039 0.00091 0.00079 -0.00005 0.00073 1.18112 A33 2.12158 -0.00083 -0.00067 -0.00042 -0.00109 2.12049 D1 -0.01658 0.00000 -0.00055 0.00011 -0.00044 -0.01702 D2 -3.13862 0.00002 -0.00031 -0.00032 -0.00063 -3.13925 D3 3.12444 -0.00001 -0.00070 0.00039 -0.00031 3.12413 D4 0.00240 0.00001 -0.00046 -0.00005 -0.00050 0.00190 D5 0.00339 -0.00003 0.00052 -0.00008 0.00043 0.00382 D6 -3.13733 -0.00001 0.00064 -0.00001 0.00063 -3.13670 D7 -3.13765 -0.00001 0.00066 -0.00035 0.00031 -3.13734 D8 0.00481 0.00000 0.00078 -0.00027 0.00051 0.00532 D9 0.01275 0.00005 -0.00008 0.00013 0.00005 0.01280 D10 3.04809 0.00006 0.00022 0.00003 0.00025 3.04834 D11 3.13565 0.00003 -0.00031 0.00054 0.00024 3.13589 D12 -0.11219 0.00004 -0.00001 0.00045 0.00044 -0.11176 D13 0.00337 -0.00008 0.00071 -0.00038 0.00033 0.00370 D14 3.03553 -0.00007 0.00072 -0.00037 0.00035 3.03589 D15 -3.03035 -0.00007 0.00042 -0.00029 0.00014 -3.03021 D16 0.00182 -0.00006 0.00044 -0.00027 0.00016 0.00198 D17 2.83820 0.00004 -0.00032 -0.00025 -0.00057 2.83763 D18 -1.81191 -0.00001 -0.00264 -0.00121 -0.00386 -1.81577 D19 0.04052 -0.00029 -0.00098 0.00022 -0.00076 0.03977 D20 -0.41449 0.00003 -0.00002 -0.00035 -0.00037 -0.41486 D21 1.21858 -0.00002 -0.00234 -0.00132 -0.00366 1.21493 D22 3.07102 -0.00030 -0.00067 0.00012 -0.00055 3.07046 D23 -0.01631 0.00006 -0.00077 0.00043 -0.00034 -0.01666 D24 3.13249 0.00003 -0.00072 0.00009 -0.00063 3.13186 D25 -3.04957 0.00004 -0.00076 0.00041 -0.00035 -3.04992 D26 0.09924 0.00001 -0.00071 0.00007 -0.00064 0.09860 D27 -2.94364 -0.00012 -0.00004 -0.00008 -0.00012 -2.94376 D28 -1.06142 -0.00018 -0.00109 0.00023 -0.00086 -1.06228 D29 0.27979 -0.00001 -0.00044 0.00013 -0.00031 0.27948 D30 0.08569 -0.00011 -0.00003 -0.00006 -0.00009 0.08559 D31 1.96790 -0.00017 -0.00108 0.00025 -0.00083 1.96708 D32 -2.97407 0.00001 -0.00043 0.00014 -0.00028 -2.97436 D33 0.01334 -0.00001 0.00016 -0.00020 -0.00003 0.01331 D34 -3.12916 -0.00002 0.00004 -0.00027 -0.00024 -3.12940 D35 -3.13580 0.00003 0.00011 0.00016 0.00027 -3.13553 D36 0.00488 0.00001 -0.00002 0.00008 0.00006 0.00494 D37 -0.15397 -0.00001 0.00403 0.00179 0.00581 -0.14816 D38 1.93618 -0.00002 0.00246 0.00127 0.00373 1.93991 D39 0.91498 -0.00028 0.00255 0.00073 0.00328 0.91826 D40 3.09219 -0.00015 0.00214 0.00089 0.00304 3.09523 D41 -1.25485 -0.00011 0.00268 0.00076 0.00344 -1.25141 D42 -1.86788 0.00026 0.00175 -0.00001 0.00174 -1.86614 D43 -2.14734 0.00040 0.00063 -0.00029 0.00034 -2.14700 D44 1.91141 -0.00074 -0.00513 -0.00133 -0.00646 1.90495 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.010987 0.001800 NO RMS Displacement 0.001830 0.001200 NO Predicted change in Energy=-6.830616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.646006 -1.075430 -0.314635 2 6 0 1.543652 -1.338376 0.422076 3 6 0 0.553122 -0.302112 0.723843 4 6 0 0.792810 1.041231 0.179538 5 6 0 1.997363 1.247398 -0.626736 6 6 0 2.880658 0.250857 -0.856494 7 1 0 -1.232730 0.117022 1.862668 8 1 0 3.390176 -1.843773 -0.524779 9 1 0 1.359379 -2.329610 0.834971 10 6 0 -0.601730 -0.619383 1.376043 11 6 0 -0.130115 2.031469 0.305253 12 1 0 2.152830 2.248946 -1.029657 13 1 0 3.781961 0.404824 -1.446013 14 1 0 -0.057473 2.966773 -0.235712 15 16 0 -2.083355 -0.380366 -0.467185 16 8 0 -3.281980 -0.866550 0.128966 17 8 0 -1.693944 0.962954 -0.813994 18 1 0 -0.812029 -1.623660 1.722705 19 1 0 -0.963488 2.007706 0.996596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351690 0.000000 3 C 2.461020 1.464943 0.000000 4 C 2.856360 2.507014 1.469112 0.000000 5 C 2.431805 2.827028 2.512146 1.464079 0.000000 6 C 1.451795 2.438849 2.867170 2.461130 1.351331 7 H 4.605125 3.449896 2.159134 2.791040 4.231829 8 H 1.090092 2.135793 3.461886 3.945329 3.392000 9 H 2.133066 1.089488 2.184753 3.480397 3.916452 10 C 3.689737 2.455538 1.363711 2.476693 3.775086 11 C 4.212354 3.764439 2.467312 1.359473 2.451434 12 H 3.435979 3.917589 3.484498 2.184120 1.090694 13 H 2.182101 3.396841 3.953914 3.461568 2.136806 14 H 4.863582 4.640107 3.461095 2.145489 2.707674 15 S 4.782597 3.855353 2.894077 3.272846 4.396286 16 O 5.948228 4.857495 3.921794 4.499567 5.736838 17 O 4.820739 4.160050 3.002438 2.679026 3.706982 18 H 4.050841 2.705967 2.146591 3.472538 4.653550 19 H 4.924784 4.220437 2.776645 2.164773 3.461200 6 7 8 9 10 6 C 0.000000 7 H 4.932718 0.000000 8 H 2.181081 5.560205 0.000000 9 H 3.440080 3.709608 2.491806 0.000000 10 C 4.227122 1.085015 4.587763 2.657740 0.000000 11 C 3.685782 2.703037 5.300840 4.638771 2.897591 12 H 2.133561 4.936867 4.305377 5.006952 4.647828 13 H 1.087927 6.014759 2.461373 4.306846 5.313168 14 H 4.048973 3.729010 5.925470 5.586188 3.969193 15 S 5.019107 2.529658 5.666076 4.165042 2.376938 16 O 6.340176 2.858769 6.774954 4.917438 2.966485 17 O 4.629889 2.844791 5.814605 4.783601 2.914273 18 H 4.878731 1.796260 4.770552 2.449785 1.083038 19 H 4.614967 2.096965 6.008566 4.922818 2.678890 11 12 13 14 15 11 C 0.000000 12 H 2.653510 0.000000 13 H 4.584457 2.495638 0.000000 14 H 1.082919 2.455822 4.771757 0.000000 15 S 3.198243 5.017461 5.998047 3.919327 0.000000 16 O 4.285305 6.370704 7.348211 5.022430 1.424244 17 O 2.200000 4.061767 5.540441 2.650989 1.440981 18 H 3.979214 5.600264 5.938036 5.047458 2.820934 19 H 1.083065 3.724960 5.572688 1.805341 3.016562 16 17 18 19 16 O 0.000000 17 O 2.599638 0.000000 18 H 3.035437 3.728698 0.000000 19 H 3.793354 2.214342 3.706345 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 2.672525 -1.202310 -0.447744 2 6 0 1.519360 -1.564456 0.157341 3 6 0 0.575135 -0.570804 0.674208 4 6 0 0.919885 0.846139 0.496134 5 6 0 2.175382 1.163787 -0.186769 6 6 0 3.011148 0.197894 -0.627948 7 1 0 -1.241760 -0.327563 1.815079 8 1 0 3.381610 -1.943124 -0.817465 9 1 0 1.256988 -2.612300 0.299352 10 6 0 -0.628988 -0.960709 1.181917 11 6 0 0.049775 1.834649 0.833659 12 1 0 2.409096 2.221083 -0.317597 13 1 0 3.949822 0.431848 -1.125686 14 1 0 0.204458 2.868127 0.549562 15 16 0 -1.994514 -0.167714 -0.594689 16 8 0 -3.248968 -0.703763 -0.185459 17 8 0 -1.510989 1.189596 -0.576277 18 1 0 -0.914536 -2.002823 1.255632 19 1 0 -0.819131 1.696361 1.465250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9602871 0.6867859 0.5889199 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 336.3578616423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000560 0.000044 -0.000161 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.445504204981E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001550 -0.000006216 0.000006107 2 6 -0.000011890 0.000031160 -0.000018154 3 6 0.000002717 -0.000072992 0.000050914 4 6 0.000007901 0.000076759 0.000001386 5 6 -0.000001768 -0.000034775 0.000009575 6 6 -0.000002941 0.000009689 -0.000009519 7 1 -0.000076078 -0.000001035 0.000027642 8 1 -0.000001451 -0.000002807 -0.000007499 9 1 -0.000002943 -0.000007687 0.000003291 10 6 0.003330493 -0.000552784 0.003864757 11 6 0.002875498 0.001885793 0.002094551 12 1 0.000008667 0.000012938 0.000000219 13 1 0.000008815 0.000001844 0.000006676 14 1 -0.000006567 0.000031811 -0.000007742 15 16 -0.003041393 0.000350613 -0.004019099 16 8 -0.000192737 -0.000049201 0.000125366 17 8 -0.002862650 -0.001744878 -0.002139066 18 1 -0.000038390 0.000051070 0.000031065 19 1 0.000003168 0.000020695 -0.000020469 ------------------------------------------------------------------- Cartesian Forces: Max 0.004019099 RMS 0.001213761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004204107 RMS 0.000595756 Search for a local minimum. Step number 14 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -1.15D-06 DEPred=-6.83D-07 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 2.5540D+00 4.3461D-02 Trust test= 1.68D+00 RLast= 1.45D-02 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00339 0.00470 0.01061 0.01640 0.01811 Eigenvalues --- 0.01927 0.02004 0.02078 0.02126 0.02192 Eigenvalues --- 0.02402 0.02520 0.02973 0.04172 0.04905 Eigenvalues --- 0.05535 0.06195 0.09305 0.11364 0.12164 Eigenvalues --- 0.12411 0.14930 0.15991 0.16001 0.16014 Eigenvalues --- 0.16031 0.17208 0.21998 0.22709 0.23777 Eigenvalues --- 0.24422 0.34671 0.34753 0.34798 0.34841 Eigenvalues --- 0.35057 0.35206 0.35529 0.35580 0.35710 Eigenvalues --- 0.36664 0.37537 0.41201 0.49722 0.51871 Eigenvalues --- 0.52622 0.62646 0.86091 1.050681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.30222972D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.37052 -2.01782 0.04526 0.79416 -0.19212 Iteration 1 RMS(Cart)= 0.00172256 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55432 0.00000 0.00000 0.00000 0.00000 2.55433 R2 2.74349 -0.00001 0.00006 -0.00009 -0.00003 2.74346 R3 2.05998 0.00000 0.00007 -0.00004 0.00002 2.06000 R4 2.76834 -0.00001 -0.00015 0.00007 -0.00008 2.76826 R5 2.05883 0.00001 -0.00003 0.00005 0.00002 2.05885 R6 2.77622 0.00029 0.00020 -0.00012 0.00008 2.77630 R7 2.57704 0.00012 -0.00002 -0.00003 -0.00006 2.57699 R8 2.76671 0.00001 -0.00012 0.00011 -0.00001 2.76670 R9 2.56903 0.00010 -0.00006 0.00006 0.00000 2.56903 R10 2.55364 -0.00002 0.00006 -0.00009 -0.00003 2.55362 R11 2.06111 0.00001 0.00001 0.00002 0.00003 2.06115 R12 2.05589 0.00000 0.00007 -0.00006 0.00002 2.05590 R13 2.05038 0.00006 0.00019 0.00002 0.00022 2.05060 R14 4.49176 0.00351 0.00000 0.00000 0.00000 4.49176 R15 5.60584 0.00097 -0.00239 -0.00024 -0.00263 5.60321 R16 2.04665 -0.00018 -0.00020 0.00007 -0.00012 2.04652 R17 2.04642 0.00003 0.00013 0.00001 0.00013 2.04656 R18 4.15740 0.00420 0.00000 0.00000 0.00000 4.15740 R19 2.04670 -0.00002 -0.00009 0.00002 -0.00007 2.04663 R20 2.69143 -0.00020 0.00041 0.00008 0.00049 2.69192 R21 2.72306 0.00003 0.00069 -0.00002 0.00068 2.72374 R22 5.73614 0.00033 -0.00056 -0.00043 -0.00099 5.73515 A1 2.10942 0.00002 0.00001 -0.00001 0.00000 2.10942 A2 2.12315 -0.00001 0.00002 0.00000 0.00002 2.12318 A3 2.05062 -0.00001 -0.00003 0.00001 -0.00002 2.05059 A4 2.12480 0.00005 -0.00002 0.00004 0.00001 2.12481 A5 2.11938 -0.00003 0.00010 -0.00009 0.00000 2.11939 A6 2.03885 -0.00003 -0.00007 0.00005 -0.00002 2.03883 A7 2.04900 -0.00007 0.00005 -0.00004 0.00001 2.04900 A8 2.10197 -0.00011 0.00012 0.00003 0.00015 2.10212 A9 2.12715 0.00019 -0.00018 0.00002 -0.00017 2.12698 A10 2.05672 -0.00004 -0.00003 -0.00002 -0.00005 2.05667 A11 2.11884 0.00016 -0.00010 -0.00001 -0.00011 2.11873 A12 2.10238 -0.00012 0.00013 0.00003 0.00015 2.10253 A13 2.12653 0.00004 0.00000 0.00005 0.00004 2.12657 A14 2.03758 -0.00002 -0.00008 0.00008 0.00000 2.03758 A15 2.11905 -0.00002 0.00008 -0.00013 -0.00004 2.11901 A16 2.09971 0.00001 0.00000 -0.00001 -0.00001 2.09969 A17 2.05493 0.00000 -0.00004 0.00003 -0.00001 2.05492 A18 2.12855 0.00000 0.00004 -0.00002 0.00002 2.12858 A19 2.15206 0.00003 -0.00002 0.00015 0.00013 2.15219 A20 2.19378 -0.00004 0.00121 0.00013 0.00133 2.19511 A21 2.13324 0.00016 0.00014 0.00017 0.00030 2.13354 A22 1.28664 -0.00001 -0.00206 -0.00026 -0.00231 1.28432 A23 1.95289 -0.00010 -0.00021 -0.00029 -0.00050 1.95239 A24 2.13812 0.00010 -0.00009 0.00002 -0.00007 2.13805 A25 1.65264 0.00027 0.00044 0.00008 0.00052 1.65316 A26 2.17174 -0.00009 0.00019 0.00009 0.00027 2.17201 A27 1.78547 -0.00022 -0.00022 0.00002 -0.00020 1.78526 A28 1.97081 -0.00002 -0.00010 -0.00012 -0.00022 1.97059 A29 1.33577 -0.00001 -0.00020 0.00003 -0.00017 1.33560 A30 2.27365 0.00030 -0.00108 -0.00036 -0.00143 2.27222 A31 0.91112 0.00099 0.00082 0.00009 0.00090 0.91202 A32 1.18112 0.00090 0.00026 -0.00001 0.00025 1.18137 A33 2.12049 -0.00078 -0.00112 0.00001 -0.00112 2.11937 D1 -0.01702 0.00000 -0.00018 0.00006 -0.00012 -0.01714 D2 -3.13925 0.00003 -0.00031 0.00025 -0.00006 -3.13931 D3 3.12413 -0.00001 -0.00018 0.00007 -0.00011 3.12402 D4 0.00190 0.00001 -0.00031 0.00027 -0.00004 0.00185 D5 0.00382 -0.00003 -0.00037 -0.00014 -0.00051 0.00331 D6 -3.13670 -0.00002 -0.00028 -0.00031 -0.00059 -3.13729 D7 -3.13734 -0.00001 -0.00037 -0.00016 -0.00053 -3.13787 D8 0.00532 0.00000 -0.00028 -0.00033 -0.00061 0.00471 D9 0.01280 0.00005 0.00090 0.00011 0.00101 0.01382 D10 3.04834 0.00006 0.00070 0.00020 0.00090 3.04924 D11 3.13589 0.00002 0.00103 -0.00008 0.00095 3.13684 D12 -0.11176 0.00003 0.00083 0.00000 0.00083 -0.11092 D13 0.00370 -0.00008 -0.00107 -0.00020 -0.00126 0.00244 D14 3.03589 -0.00008 -0.00104 -0.00028 -0.00132 3.03456 D15 -3.03021 -0.00007 -0.00089 -0.00028 -0.00117 -3.03138 D16 0.00198 -0.00006 -0.00086 -0.00037 -0.00123 0.00075 D17 2.83763 0.00003 0.00029 -0.00009 0.00019 2.83782 D18 -1.81577 0.00001 -0.00180 -0.00025 -0.00205 -1.81782 D19 0.03977 -0.00028 0.00067 -0.00015 0.00052 0.04029 D20 -0.41486 0.00002 0.00010 -0.00001 0.00009 -0.41477 D21 1.21493 0.00000 -0.00198 -0.00017 -0.00216 1.21277 D22 3.07046 -0.00029 0.00048 -0.00007 0.00042 3.07088 D23 -0.01666 0.00006 0.00057 0.00012 0.00069 -0.01596 D24 3.13186 0.00003 0.00049 0.00037 0.00086 3.13272 D25 -3.04992 0.00004 0.00056 0.00021 0.00077 -3.04915 D26 0.09860 0.00001 0.00048 0.00046 0.00094 0.09953 D27 -2.94376 -0.00011 -0.00013 0.00015 0.00003 -2.94373 D28 -1.06228 -0.00017 -0.00012 0.00023 0.00012 -1.06216 D29 0.27948 0.00000 -0.00007 0.00031 0.00025 0.27972 D30 0.08559 -0.00010 -0.00011 0.00006 -0.00005 0.08555 D31 1.96708 -0.00016 -0.00010 0.00014 0.00005 1.96712 D32 -2.97436 0.00001 -0.00005 0.00022 0.00017 -2.97418 D33 0.01331 0.00000 0.00016 0.00005 0.00021 0.01351 D34 -3.12940 -0.00001 0.00006 0.00022 0.00029 -3.12911 D35 -3.13553 0.00002 0.00024 -0.00021 0.00003 -3.13550 D36 0.00494 0.00001 0.00015 -0.00003 0.00012 0.00506 D37 -0.14816 -0.00004 0.00382 0.00072 0.00455 -0.14361 D38 1.93991 -0.00001 0.00253 0.00075 0.00327 1.94318 D39 0.91826 -0.00028 0.00249 0.00015 0.00264 0.92090 D40 3.09523 -0.00015 0.00247 0.00021 0.00268 3.09791 D41 -1.25141 -0.00012 0.00238 0.00008 0.00247 -1.24895 D42 -1.86614 0.00024 0.00057 0.00031 0.00088 -1.86526 D43 -2.14700 0.00040 -0.00013 0.00013 0.00001 -2.14699 D44 1.90495 -0.00072 -0.00407 -0.00059 -0.00466 1.90030 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.009588 0.001800 NO RMS Displacement 0.001722 0.001200 NO Predicted change in Energy=-1.137931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.646454 -1.075308 -0.314848 2 6 0 1.543734 -1.338677 0.421167 3 6 0 0.553278 -0.302531 0.723380 4 6 0 0.792755 1.040955 0.179217 5 6 0 1.997914 1.247636 -0.626009 6 6 0 2.881500 0.251337 -0.855611 7 1 0 -1.232540 0.116610 1.862530 8 1 0 3.390647 -1.843575 -0.525248 9 1 0 1.359131 -2.330215 0.833204 10 6 0 -0.601466 -0.619778 1.375722 11 6 0 -0.130906 2.030611 0.304110 12 1 0 2.153689 2.249461 -1.028172 13 1 0 3.783384 0.405773 -1.444135 14 1 0 -0.058315 2.965989 -0.236877 15 16 0 -2.084484 -0.380704 -0.466379 16 8 0 -3.283096 -0.862407 0.134039 17 8 0 -1.693865 0.961883 -0.816148 18 1 0 -0.811886 -1.623829 1.722764 19 1 0 -0.964814 2.006689 0.994745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351692 0.000000 3 C 2.460993 1.464901 0.000000 4 C 2.856374 2.507021 1.469156 0.000000 5 C 2.431768 2.826989 2.512139 1.464074 0.000000 6 C 1.451778 2.438836 2.867160 2.461143 1.351316 7 H 4.605240 3.450085 2.159279 2.791017 4.231770 8 H 1.090103 2.135816 3.461871 3.945355 3.391968 9 H 2.133076 1.089496 2.184710 3.480411 3.916422 10 C 3.689786 2.455580 1.363682 2.476593 3.775041 11 C 4.212312 3.764336 2.467276 1.359473 2.451539 12 H 3.435948 3.917570 3.484526 2.184129 1.090713 13 H 2.182087 3.396835 3.953910 3.461588 2.136813 14 H 4.863532 4.640014 3.461122 2.145510 2.707811 15 S 4.784058 3.856089 2.894724 3.273593 4.398062 16 O 5.950326 4.858761 3.921549 4.498598 5.737509 17 O 4.820770 4.159997 3.003089 2.679605 3.707700 18 H 4.051278 2.706365 2.146688 3.472533 4.653710 19 H 4.924936 4.220578 2.776822 2.164896 3.461323 6 7 8 9 10 6 C 0.000000 7 H 4.932725 0.000000 8 H 2.181060 5.560366 0.000000 9 H 3.440075 3.709881 2.491841 0.000000 10 C 4.227144 1.085129 4.587846 2.657792 0.000000 11 C 3.685833 2.702901 5.300801 4.638637 2.897300 12 H 2.133538 4.936777 4.305338 5.006942 4.647808 13 H 1.087936 6.014744 2.461333 4.306844 5.313216 14 H 4.049035 3.728978 5.925404 5.586054 3.969032 15 S 5.021153 2.529218 5.667497 4.165092 2.376938 16 O 6.342087 2.854983 6.777624 4.918694 2.965094 17 O 4.630378 2.846511 5.814420 4.783205 2.915353 18 H 4.879074 1.795999 4.771072 2.450226 1.082974 19 H 4.615107 2.096933 6.008740 4.922961 2.678712 11 12 13 14 15 11 C 0.000000 12 H 2.653723 0.000000 13 H 4.584553 2.495619 0.000000 14 H 1.082990 2.456120 4.771880 0.000000 15 S 3.197587 5.019511 6.000537 3.918978 0.000000 16 O 4.281913 6.371270 7.350786 5.019303 1.424503 17 O 2.200000 4.062817 5.541109 2.650852 1.441340 18 H 3.978850 5.600416 5.938438 5.047226 2.820854 19 H 1.083029 3.725076 5.572832 1.805239 3.014662 16 17 18 19 16 O 0.000000 17 O 2.599335 0.000000 18 H 3.034912 3.729594 0.000000 19 H 3.787738 2.214152 3.705949 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 2.673596 -1.201327 -0.448139 2 6 0 1.519920 -1.564399 0.155419 3 6 0 0.575346 -0.571585 0.673136 4 6 0 0.919673 0.845687 0.496507 5 6 0 2.175945 1.164329 -0.184493 6 6 0 3.012365 0.199133 -0.625914 7 1 0 -1.242016 -0.329704 1.813828 8 1 0 3.383009 -1.941565 -0.818418 9 1 0 1.257401 -2.612466 0.295563 10 6 0 -0.628793 -0.962159 1.180217 11 6 0 0.048517 1.833446 0.833532 12 1 0 2.409782 2.221834 -0.313562 13 1 0 3.951735 0.433840 -1.122002 14 1 0 0.203057 2.867265 0.550328 15 16 0 -1.995245 -0.168125 -0.595214 16 8 0 -3.249708 -0.701496 -0.181636 17 8 0 -1.510675 1.189216 -0.578519 18 1 0 -0.914290 -2.004257 1.253399 19 1 0 -0.821108 1.694534 1.463935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616944 0.6865119 0.5887181 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 336.3519282863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 0.000033 -0.000053 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.445565736851E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007449 -0.000015827 0.000003987 2 6 -0.000006508 0.000012305 -0.000000869 3 6 -0.000013180 -0.000013843 0.000009329 4 6 -0.000004373 0.000023937 0.000000859 5 6 -0.000016846 0.000006304 0.000016948 6 6 0.000013494 0.000001023 -0.000009996 7 1 -0.000026860 -0.000012918 0.000017374 8 1 -0.000006547 -0.000002553 -0.000005429 9 1 0.000000623 -0.000005749 0.000003889 10 6 0.003237657 -0.000508887 0.003885020 11 6 0.002891589 0.001943847 0.002051856 12 1 0.000001805 0.000006932 -0.000000973 13 1 0.000001639 0.000001691 0.000001684 14 1 -0.000003911 0.000007517 0.000000078 15 16 -0.003094204 0.000514792 -0.003980876 16 8 -0.000077210 -0.000017015 0.000039827 17 8 -0.002881226 -0.001965332 -0.002049409 18 1 -0.000025437 0.000012859 0.000019530 19 1 0.000002046 0.000010917 -0.000002830 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980876 RMS 0.001215747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004187339 RMS 0.000591473 Search for a local minimum. Step number 15 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -6.15D-07 DEPred=-1.14D-07 R= 5.41D+00 Trust test= 5.41D+00 RLast= 1.09D-02 DXMaxT set to 1.52D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00337 0.00478 0.00888 0.01651 0.01800 Eigenvalues --- 0.01858 0.02004 0.02077 0.02124 0.02196 Eigenvalues --- 0.02354 0.02464 0.02887 0.04272 0.04939 Eigenvalues --- 0.05526 0.06486 0.09509 0.11208 0.12176 Eigenvalues --- 0.12406 0.13533 0.15999 0.16001 0.16012 Eigenvalues --- 0.16037 0.17412 0.21999 0.22559 0.23213 Eigenvalues --- 0.24408 0.34586 0.34754 0.34794 0.34830 Eigenvalues --- 0.34982 0.35108 0.35374 0.35578 0.35743 Eigenvalues --- 0.35848 0.37311 0.41283 0.49691 0.51866 Eigenvalues --- 0.52638 0.62614 0.74276 1.017041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.11761226D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39887 -0.54926 0.04710 0.18190 -0.07862 Iteration 1 RMS(Cart)= 0.00048632 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55433 0.00000 0.00000 0.00001 0.00001 2.55434 R2 2.74346 0.00000 -0.00001 0.00006 0.00004 2.74351 R3 2.06000 0.00000 0.00000 0.00000 0.00000 2.05999 R4 2.76826 0.00001 -0.00001 -0.00001 -0.00003 2.76823 R5 2.05885 0.00001 0.00003 0.00000 0.00003 2.05888 R6 2.77630 0.00026 0.00003 0.00001 0.00004 2.77635 R7 2.57699 0.00013 -0.00003 -0.00003 -0.00006 2.57693 R8 2.76670 -0.00001 0.00001 -0.00003 -0.00003 2.76667 R9 2.56903 0.00008 -0.00001 -0.00003 -0.00004 2.56899 R10 2.55362 0.00001 -0.00002 0.00006 0.00004 2.55366 R11 2.06115 0.00001 0.00003 0.00001 0.00003 2.06118 R12 2.05590 0.00000 0.00000 0.00000 0.00000 2.05591 R13 2.05060 0.00001 0.00011 -0.00003 0.00008 2.05068 R14 4.49176 0.00349 0.00000 0.00000 0.00000 4.49176 R15 5.60321 0.00094 -0.00001 -0.00017 -0.00019 5.60303 R16 2.04652 -0.00016 -0.00004 0.00003 -0.00001 2.04651 R17 2.04656 0.00001 0.00006 -0.00001 0.00004 2.04660 R18 4.15740 0.00419 0.00000 0.00000 0.00000 4.15740 R19 2.04663 0.00000 -0.00003 0.00001 -0.00002 2.04660 R20 2.69192 -0.00032 0.00015 0.00004 0.00018 2.69210 R21 2.72374 -0.00018 0.00015 -0.00003 0.00012 2.72386 R22 5.73515 0.00035 0.00021 -0.00022 -0.00002 5.73514 A1 2.10942 0.00001 -0.00002 -0.00001 -0.00002 2.10939 A2 2.12318 -0.00001 0.00001 -0.00002 -0.00001 2.12317 A3 2.05059 0.00000 0.00000 0.00003 0.00003 2.05062 A4 2.12481 0.00005 0.00003 0.00000 0.00003 2.12484 A5 2.11939 -0.00002 -0.00002 0.00000 -0.00002 2.11936 A6 2.03883 -0.00002 0.00000 0.00000 -0.00001 2.03883 A7 2.04900 -0.00007 -0.00001 0.00001 0.00000 2.04900 A8 2.10212 -0.00013 0.00006 -0.00007 0.00000 2.10211 A9 2.12698 0.00020 -0.00006 0.00006 -0.00001 2.12698 A10 2.05667 -0.00002 -0.00004 0.00002 -0.00001 2.05666 A11 2.11873 0.00015 0.00000 0.00003 0.00003 2.11876 A12 2.10253 -0.00014 0.00003 -0.00005 -0.00002 2.10252 A13 2.12657 0.00003 0.00004 -0.00002 0.00003 2.12660 A14 2.03758 -0.00001 0.00001 -0.00002 -0.00001 2.03757 A15 2.11901 -0.00001 -0.00005 0.00003 -0.00002 2.11899 A16 2.09969 0.00000 -0.00001 -0.00001 -0.00002 2.09968 A17 2.05492 0.00000 0.00001 0.00001 0.00001 2.05493 A18 2.12858 0.00000 0.00001 0.00000 0.00000 2.12858 A19 2.15219 0.00002 0.00012 0.00005 0.00017 2.15236 A20 2.19511 -0.00010 0.00031 -0.00002 0.00030 2.19541 A21 2.13354 0.00015 0.00021 0.00005 0.00025 2.13379 A22 1.28432 0.00003 -0.00052 -0.00003 -0.00055 1.28378 A23 1.95239 -0.00008 -0.00037 -0.00008 -0.00044 1.95195 A24 2.13805 0.00010 0.00000 0.00000 0.00000 2.13805 A25 1.65316 0.00022 0.00015 -0.00001 0.00014 1.65330 A26 2.17201 -0.00010 0.00011 0.00002 0.00012 2.17214 A27 1.78526 -0.00019 -0.00001 0.00003 0.00002 1.78529 A28 1.97059 -0.00001 -0.00011 -0.00002 -0.00013 1.97046 A29 1.33560 0.00000 -0.00005 -0.00001 -0.00006 1.33554 A30 2.27222 0.00031 -0.00025 -0.00017 -0.00042 2.27180 A31 0.91202 0.00098 0.00001 0.00006 0.00007 0.91210 A32 1.18137 0.00090 -0.00010 0.00002 -0.00008 1.18130 A33 2.11937 -0.00069 -0.00016 0.00008 -0.00009 2.11928 D1 -0.01714 0.00000 0.00007 0.00013 0.00020 -0.01694 D2 -3.13931 0.00003 0.00004 0.00009 0.00013 -3.13918 D3 3.12402 -0.00001 0.00013 0.00012 0.00024 3.12426 D4 0.00185 0.00001 0.00009 0.00008 0.00017 0.00202 D5 0.00331 -0.00003 -0.00018 -0.00013 -0.00031 0.00299 D6 -3.13729 -0.00001 -0.00024 -0.00009 -0.00032 -3.13762 D7 -3.13787 -0.00001 -0.00024 -0.00012 -0.00036 -3.13823 D8 0.00471 0.00000 -0.00029 -0.00007 -0.00036 0.00435 D9 0.01382 0.00004 0.00020 0.00003 0.00023 0.01404 D10 3.04924 0.00005 0.00013 0.00000 0.00013 3.04937 D11 3.13684 0.00002 0.00023 0.00006 0.00030 3.13713 D12 -0.11092 0.00002 0.00016 0.00004 0.00020 -0.11073 D13 0.00244 -0.00007 -0.00035 -0.00017 -0.00053 0.00191 D14 3.03456 -0.00007 -0.00038 -0.00020 -0.00058 3.03398 D15 -3.03138 -0.00005 -0.00029 -0.00014 -0.00043 -3.03180 D16 0.00075 -0.00005 -0.00032 -0.00016 -0.00048 0.00027 D17 2.83782 0.00002 0.00005 0.00003 0.00009 2.83791 D18 -1.81782 0.00002 -0.00037 0.00002 -0.00036 -1.81818 D19 0.04029 -0.00030 0.00027 -0.00001 0.00026 0.04055 D20 -0.41477 0.00001 -0.00002 0.00000 -0.00002 -0.41479 D21 1.21277 0.00000 -0.00044 -0.00002 -0.00046 1.21231 D22 3.07088 -0.00031 0.00020 -0.00004 0.00016 3.07104 D23 -0.01596 0.00005 0.00026 0.00018 0.00044 -0.01553 D24 3.13272 0.00003 0.00029 0.00009 0.00038 3.13311 D25 -3.04915 0.00004 0.00029 0.00020 0.00049 -3.04866 D26 0.09953 0.00001 0.00032 0.00012 0.00043 0.09997 D27 -2.94373 -0.00010 0.00004 0.00012 0.00016 -2.94358 D28 -1.06216 -0.00015 0.00013 0.00015 0.00028 -1.06188 D29 0.27972 0.00001 0.00016 0.00013 0.00029 0.28001 D30 0.08555 -0.00009 0.00000 0.00009 0.00010 0.08565 D31 1.96712 -0.00015 0.00010 0.00012 0.00022 1.96734 D32 -2.97418 0.00001 0.00013 0.00011 0.00024 -2.97395 D33 0.01351 0.00000 0.00001 -0.00003 -0.00002 0.01350 D34 -3.12911 -0.00002 0.00007 -0.00008 -0.00001 -3.12912 D35 -3.13550 0.00002 -0.00002 0.00006 0.00004 -3.13546 D36 0.00506 0.00001 0.00004 0.00001 0.00005 0.00511 D37 -0.14361 -0.00006 0.00092 0.00025 0.00117 -0.14244 D38 1.94318 -0.00002 0.00075 0.00029 0.00104 1.94422 D39 0.92090 -0.00028 0.00058 -0.00010 0.00049 0.92138 D40 3.09791 -0.00014 0.00063 -0.00009 0.00054 3.09845 D41 -1.24895 -0.00012 0.00050 -0.00011 0.00039 -1.24856 D42 -1.86526 0.00024 0.00003 0.00019 0.00022 -1.86504 D43 -2.14699 0.00040 -0.00009 0.00012 0.00003 -2.14696 D44 1.90030 -0.00069 -0.00078 -0.00017 -0.00095 1.89935 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002187 0.001800 NO RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-3.628887D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.646479 -1.075317 -0.315039 2 6 0 1.543719 -1.338718 0.420912 3 6 0 0.553345 -0.302573 0.723328 4 6 0 0.792776 1.040956 0.179189 5 6 0 1.998158 1.247792 -0.625636 6 6 0 2.881760 0.251501 -0.855338 7 1 0 -1.232512 0.116427 1.862665 8 1 0 3.390483 -1.843677 -0.525757 9 1 0 1.358997 -2.330354 0.832700 10 6 0 -0.601332 -0.619840 1.375712 11 6 0 -0.131084 2.030449 0.303666 12 1 0 2.154091 2.249737 -1.027485 13 1 0 3.783808 0.406075 -1.443578 14 1 0 -0.058514 2.965773 -0.237462 15 16 0 -2.084731 -0.381007 -0.466112 16 8 0 -3.283473 -0.861560 0.135196 17 8 0 -1.693818 0.961379 -0.816579 18 1 0 -0.811902 -1.623782 1.722960 19 1 0 -0.965137 2.006660 0.994110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351697 0.000000 3 C 2.461006 1.464887 0.000000 4 C 2.856412 2.507029 1.469179 0.000000 5 C 2.431795 2.826980 2.512135 1.464059 0.000000 6 C 1.451801 2.438845 2.867176 2.461166 1.351337 7 H 4.605347 3.450154 2.159383 2.791172 4.231887 8 H 1.090101 2.135815 3.461874 3.945394 3.392009 9 H 2.133080 1.089510 2.184705 3.480433 3.916427 10 C 3.689766 2.455539 1.363650 2.476581 3.775023 11 C 4.212296 3.764306 2.467296 1.359452 2.451495 12 H 3.435988 3.917579 3.484541 2.184123 1.090730 13 H 2.182119 3.396855 3.953929 3.461606 2.136834 14 H 4.863478 4.639962 3.461152 2.145510 2.707774 15 S 4.784269 3.856121 2.894886 3.273903 4.398683 16 O 5.950860 4.859125 3.921675 4.498590 5.737932 17 O 4.820565 4.159745 3.003103 2.679746 3.707989 18 H 4.051499 2.706573 2.146801 3.472614 4.653845 19 H 4.925061 4.220719 2.776989 2.164934 3.461297 6 7 8 9 10 6 C 0.000000 7 H 4.932851 0.000000 8 H 2.181098 5.560455 0.000000 9 H 3.440095 3.709918 2.491826 0.000000 10 C 4.227144 1.085173 4.587804 2.657746 0.000000 11 C 3.685807 2.703166 5.300776 4.638623 2.897318 12 H 2.133562 4.936909 4.305395 5.006965 4.647816 13 H 1.087938 6.014866 2.461398 4.306878 5.313224 14 H 4.048982 3.729287 5.925327 5.586014 3.969081 15 S 5.021712 2.529214 5.667533 4.164868 2.376937 16 O 6.342725 2.854303 6.778134 4.918983 2.964994 17 O 4.630480 2.846945 5.814037 4.782814 2.915462 18 H 4.879287 1.795761 4.771281 2.450430 1.082968 19 H 4.615155 2.097345 6.008870 4.923144 2.678895 11 12 13 14 15 11 C 0.000000 12 H 2.653691 0.000000 13 H 4.584520 2.495636 0.000000 14 H 1.083013 2.456108 4.771813 0.000000 15 S 3.197564 5.020315 6.001223 3.919027 0.000000 16 O 4.281315 6.371742 7.351590 5.018736 1.424600 17 O 2.200000 4.063343 5.541288 2.650885 1.441402 18 H 3.978858 5.600555 5.938672 5.047263 2.820748 19 H 1.083016 3.724986 5.572851 1.805168 3.014414 16 17 18 19 16 O 0.000000 17 O 2.599228 0.000000 18 H 3.034904 3.729624 0.000000 19 H 3.786700 2.214087 3.706051 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 2.673669 -1.201289 -0.448312 2 6 0 1.519895 -1.564399 0.155047 3 6 0 0.575383 -0.571663 0.672991 4 6 0 0.919726 0.845655 0.496566 5 6 0 2.176272 1.164360 -0.183867 6 6 0 3.012717 0.199213 -0.625414 7 1 0 -1.242117 -0.330020 1.813708 8 1 0 3.382910 -1.941509 -0.818948 9 1 0 1.257221 -2.612495 0.294791 10 6 0 -0.628745 -0.962284 1.179975 11 6 0 0.048390 1.833368 0.833174 12 1 0 2.410301 2.221896 -0.312468 13 1 0 3.952289 0.433991 -1.121089 14 1 0 0.202970 2.867195 0.549937 15 16 0 -1.995438 -0.168299 -0.595291 16 8 0 -3.250064 -0.700775 -0.180719 17 8 0 -1.510507 1.188985 -0.579133 18 1 0 -0.914435 -2.004316 1.253248 19 1 0 -0.821416 1.694605 1.463337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9620307 0.6864321 0.5886600 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 336.3491145978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000005 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.445571507845E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002291 0.000004110 0.000000625 2 6 0.000002517 -0.000000616 -0.000004425 3 6 -0.000006850 0.000008332 -0.000003409 4 6 0.000001902 -0.000010264 0.000003571 5 6 0.000006699 -0.000006229 -0.000003230 6 6 -0.000005348 0.000001316 0.000000194 7 1 -0.000003075 -0.000006483 0.000001014 8 1 -0.000002742 0.000001240 -0.000002011 9 1 0.000001398 -0.000000173 0.000001520 10 6 0.003171240 -0.000501436 0.003920795 11 6 0.002877605 0.001978143 0.002055840 12 1 0.000002493 -0.000000902 0.000002007 13 1 -0.000001652 0.000000269 0.000003219 14 1 -0.000000358 0.000000449 0.000001513 15 16 -0.003138276 0.000529976 -0.003950895 16 8 -0.000019287 -0.000001546 0.000009214 17 8 -0.002881315 -0.001996256 -0.002040724 18 1 -0.000004662 -0.000000252 0.000005489 19 1 -0.000002581 0.000000322 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950895 RMS 0.001216068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004183873 RMS 0.000590911 Search for a local minimum. Step number 16 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -5.77D-08 DEPred=-3.63D-08 R= 1.59D+00 Trust test= 1.59D+00 RLast= 2.91D-03 DXMaxT set to 1.52D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00334 0.00473 0.00821 0.01617 0.01778 Eigenvalues --- 0.01842 0.02006 0.02079 0.02133 0.02168 Eigenvalues --- 0.02314 0.02466 0.02834 0.04285 0.04915 Eigenvalues --- 0.05539 0.06400 0.07754 0.11039 0.12169 Eigenvalues --- 0.12247 0.12868 0.15990 0.16001 0.16010 Eigenvalues --- 0.16045 0.17370 0.21999 0.22492 0.23346 Eigenvalues --- 0.24413 0.34443 0.34705 0.34756 0.34826 Eigenvalues --- 0.34867 0.35115 0.35380 0.35579 0.35678 Eigenvalues --- 0.35786 0.37733 0.41258 0.49646 0.51878 Eigenvalues --- 0.53406 0.63296 0.77667 0.977011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.09656068D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26807 -0.27030 -0.06491 0.11394 -0.04680 Iteration 1 RMS(Cart)= 0.00012581 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55434 0.00000 0.00000 -0.00001 0.00000 2.55433 R2 2.74351 -0.00002 0.00001 -0.00003 -0.00002 2.74349 R3 2.05999 0.00000 0.00000 -0.00001 -0.00001 2.05998 R4 2.76823 0.00001 -0.00001 0.00002 0.00001 2.76825 R5 2.05888 0.00000 0.00001 0.00000 0.00001 2.05888 R6 2.77635 0.00024 0.00001 -0.00002 -0.00001 2.77634 R7 2.57693 0.00015 -0.00002 0.00001 -0.00001 2.57692 R8 2.76667 0.00001 0.00000 0.00001 0.00001 2.76668 R9 2.56899 0.00010 0.00000 0.00001 0.00001 2.56900 R10 2.55366 -0.00002 0.00001 -0.00003 -0.00002 2.55364 R11 2.06118 0.00000 0.00001 -0.00001 0.00000 2.06118 R12 2.05591 0.00000 0.00000 -0.00001 -0.00001 2.05590 R13 2.05068 0.00000 0.00002 -0.00001 0.00001 2.05069 R14 4.49176 0.00348 0.00000 0.00000 0.00000 4.49176 R15 5.60303 0.00092 0.00014 -0.00004 0.00010 5.60312 R16 2.04651 -0.00016 0.00000 0.00001 0.00001 2.04652 R17 2.04660 0.00000 0.00001 0.00000 0.00000 2.04660 R18 4.15740 0.00418 0.00000 0.00000 0.00000 4.15740 R19 2.04660 0.00000 0.00000 0.00001 0.00000 2.04661 R20 2.69210 -0.00038 0.00003 0.00001 0.00005 2.69215 R21 2.72386 -0.00021 0.00000 -0.00002 -0.00002 2.72383 R22 5.73514 0.00036 0.00010 -0.00004 0.00006 5.73520 A1 2.10939 0.00002 -0.00001 0.00000 0.00000 2.10939 A2 2.12317 -0.00001 0.00000 0.00000 0.00000 2.12317 A3 2.05062 -0.00001 0.00001 -0.00001 0.00000 2.05062 A4 2.12484 0.00004 0.00001 0.00000 0.00001 2.12485 A5 2.11936 -0.00002 -0.00001 0.00000 -0.00001 2.11935 A6 2.03883 -0.00002 0.00000 0.00000 0.00000 2.03883 A7 2.04900 -0.00007 0.00000 -0.00001 -0.00001 2.04899 A8 2.10211 -0.00013 -0.00001 0.00000 -0.00001 2.10211 A9 2.12698 0.00020 0.00001 0.00001 0.00002 2.12700 A10 2.05666 -0.00002 -0.00001 0.00000 0.00000 2.05665 A11 2.11876 0.00015 0.00002 -0.00001 0.00001 2.11877 A12 2.10252 -0.00013 -0.00001 0.00001 -0.00001 2.10251 A13 2.12660 0.00003 0.00001 0.00000 0.00001 2.12661 A14 2.03757 -0.00001 0.00000 0.00001 0.00001 2.03758 A15 2.11899 -0.00001 -0.00001 -0.00001 -0.00002 2.11897 A16 2.09968 0.00001 -0.00001 0.00000 0.00000 2.09967 A17 2.05493 0.00000 0.00001 0.00000 0.00000 2.05494 A18 2.12858 0.00000 0.00000 0.00000 0.00000 2.12858 A19 2.15236 0.00001 0.00005 0.00001 0.00006 2.15242 A20 2.19541 -0.00011 0.00002 -0.00001 0.00001 2.19542 A21 2.13379 0.00013 0.00007 0.00000 0.00007 2.13387 A22 1.28378 0.00005 -0.00005 -0.00001 -0.00006 1.28371 A23 1.95195 -0.00005 -0.00013 -0.00001 -0.00013 1.95182 A24 2.13805 0.00010 0.00001 0.00000 0.00001 2.13806 A25 1.65330 0.00022 0.00002 0.00000 0.00001 1.65331 A26 2.17214 -0.00011 0.00003 0.00000 0.00002 2.17216 A27 1.78529 -0.00019 0.00002 0.00003 0.00005 1.78534 A28 1.97046 0.00000 -0.00004 0.00000 -0.00004 1.97043 A29 1.33554 0.00000 -0.00001 -0.00005 -0.00006 1.33548 A30 2.27180 0.00032 -0.00004 -0.00006 -0.00010 2.27170 A31 0.91210 0.00098 -0.00004 0.00002 -0.00003 0.91207 A32 1.18130 0.00089 -0.00005 0.00000 -0.00005 1.18125 A33 2.11928 -0.00068 0.00004 0.00005 0.00010 2.11938 D1 -0.01694 0.00000 0.00006 0.00001 0.00007 -0.01687 D2 -3.13918 0.00003 0.00008 0.00001 0.00009 -3.13909 D3 3.12426 -0.00001 0.00005 0.00004 0.00009 3.12435 D4 0.00202 0.00001 0.00006 0.00005 0.00011 0.00213 D5 0.00299 -0.00002 -0.00008 -0.00001 -0.00009 0.00291 D6 -3.13762 -0.00001 -0.00009 -0.00006 -0.00016 -3.13777 D7 -3.13823 -0.00001 -0.00007 -0.00004 -0.00011 -3.13833 D8 0.00435 0.00000 -0.00008 -0.00010 -0.00017 0.00417 D9 0.01404 0.00004 0.00003 0.00002 0.00005 0.01409 D10 3.04937 0.00005 -0.00001 0.00005 0.00005 3.04942 D11 3.13713 0.00002 0.00001 0.00002 0.00003 3.13716 D12 -0.11073 0.00002 -0.00002 0.00005 0.00003 -0.11070 D13 0.00191 -0.00007 -0.00010 -0.00005 -0.00015 0.00176 D14 3.03398 -0.00007 -0.00011 -0.00005 -0.00015 3.03383 D15 -3.03180 -0.00005 -0.00006 -0.00008 -0.00014 -3.03195 D16 0.00027 -0.00005 -0.00008 -0.00007 -0.00015 0.00012 D17 2.83791 0.00003 0.00001 0.00004 0.00005 2.83796 D18 -1.81818 0.00002 0.00000 0.00002 0.00002 -1.81816 D19 0.04055 -0.00030 0.00007 0.00001 0.00007 0.04062 D20 -0.41479 0.00001 -0.00002 0.00007 0.00004 -0.41475 D21 1.21231 0.00001 -0.00003 0.00004 0.00001 1.21232 D22 3.07104 -0.00032 0.00003 0.00003 0.00007 3.07110 D23 -0.01553 0.00005 0.00008 0.00005 0.00014 -0.01539 D24 3.13311 0.00003 0.00010 0.00009 0.00019 3.13330 D25 -3.04866 0.00003 0.00009 0.00005 0.00014 -3.04852 D26 0.09997 0.00001 0.00011 0.00009 0.00020 0.10017 D27 -2.94358 -0.00010 0.00005 0.00003 0.00007 -2.94350 D28 -1.06188 -0.00015 0.00009 0.00006 0.00015 -1.06173 D29 0.28001 0.00000 0.00008 0.00000 0.00008 0.28009 D30 0.08565 -0.00009 0.00003 0.00004 0.00007 0.08572 D31 1.96734 -0.00015 0.00007 0.00007 0.00014 1.96749 D32 -2.97395 0.00001 0.00007 0.00000 0.00007 -2.97387 D33 0.01350 0.00000 0.00001 -0.00003 -0.00002 0.01348 D34 -3.12912 -0.00002 0.00002 0.00003 0.00005 -3.12907 D35 -3.13546 0.00002 -0.00001 -0.00007 -0.00008 -3.13554 D36 0.00511 0.00001 0.00000 -0.00001 -0.00001 0.00510 D37 -0.14244 -0.00006 0.00011 0.00006 0.00017 -0.14227 D38 1.94422 -0.00002 0.00014 0.00006 0.00020 1.94443 D39 0.92138 -0.00027 0.00000 -0.00004 -0.00003 0.92135 D40 3.09845 -0.00014 0.00002 -0.00003 0.00000 3.09845 D41 -1.24856 -0.00011 -0.00002 -0.00004 -0.00006 -1.24862 D42 -1.86504 0.00024 0.00000 0.00011 0.00011 -1.86493 D43 -2.14696 0.00040 -0.00001 0.00009 0.00008 -2.14688 D44 1.89935 -0.00068 -0.00001 -0.00006 -0.00007 1.89928 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-5.662482D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3517 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4518 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4649 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4692 -DE/DX = 0.0002 ! ! R7 R(3,10) 1.3637 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4641 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3595 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3513 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0907 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0879 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0852 -DE/DX = 0.0 ! ! R14 R(10,15) 2.3769 -DE/DX = 0.0035 ! ! R15 R(10,16) 2.965 -DE/DX = 0.0009 ! ! R16 R(10,18) 1.083 -DE/DX = -0.0002 ! ! R17 R(11,14) 1.083 -DE/DX = 0.0 ! ! R18 R(11,17) 2.2 -DE/DX = 0.0042 ! ! R19 R(11,19) 1.083 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4246 -DE/DX = -0.0004 ! ! R21 R(15,17) 1.4414 -DE/DX = -0.0002 ! ! R22 R(16,18) 3.0349 -DE/DX = 0.0004 ! ! A1 A(2,1,6) 120.8594 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6486 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.492 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7445 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4307 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.8161 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.3993 -DE/DX = -0.0001 ! ! A8 A(2,3,10) 120.4422 -DE/DX = -0.0001 ! ! A9 A(4,3,10) 121.8668 -DE/DX = 0.0002 ! ! A10 A(3,4,5) 117.8377 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.3959 -DE/DX = 0.0001 ! ! A12 A(5,4,11) 120.4653 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 121.8453 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.7442 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3026 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7389 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.9585 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.321 -DE/DX = 0.0 ! ! A20 A(3,10,16) 125.7877 -DE/DX = -0.0001 ! ! A21 A(3,10,18) 122.2573 -DE/DX = 0.0001 ! ! A22 A(7,10,16) 73.5549 -DE/DX = 0.0 ! ! A23 A(7,10,18) 111.8386 -DE/DX = -0.0001 ! ! A24 A(4,11,14) 122.5012 -DE/DX = 0.0001 ! ! A25 A(4,11,17) 94.727 -DE/DX = 0.0002 ! ! A26 A(4,11,19) 124.4542 -DE/DX = -0.0001 ! ! A27 A(14,11,17) 102.2893 -DE/DX = -0.0002 ! ! A28 A(14,11,19) 112.8992 -DE/DX = 0.0 ! ! A29 A(17,11,19) 76.5209 -DE/DX = 0.0 ! ! A30 A(16,15,17) 130.1647 -DE/DX = 0.0003 ! ! A31 A(10,16,15) 52.2593 -DE/DX = 0.001 ! ! A32 A(15,16,18) 67.6833 -DE/DX = 0.0009 ! ! A33 A(11,17,15) 121.4259 -DE/DX = -0.0007 ! ! D1 D(6,1,2,3) -0.9707 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8618 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.0071 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1159 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1716 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7721 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.8071 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2492 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.8046 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.7161 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.7444 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.3441 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1093 -DE/DX = -0.0001 ! ! D14 D(2,3,4,11) 173.8343 -DE/DX = -0.0001 ! ! D15 D(10,3,4,5) -173.7096 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0153 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 162.6002 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -104.174 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 2.3233 -DE/DX = -0.0003 ! ! D20 D(4,3,10,7) -23.7658 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 69.46 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 175.9574 -DE/DX = -0.0003 ! ! D23 D(3,4,5,6) -0.8896 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5138 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -174.6756 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 5.7278 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -168.6545 -DE/DX = -0.0001 ! ! D28 D(3,4,11,17) -60.8412 -DE/DX = -0.0002 ! ! D29 D(3,4,11,19) 16.0436 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 4.9071 -DE/DX = -0.0001 ! ! D31 D(5,4,11,17) 112.7205 -DE/DX = -0.0001 ! ! D32 D(5,4,11,19) -170.3948 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7734 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.2853 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6487 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.2925 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -8.1612 -DE/DX = -0.0001 ! ! D38 D(7,10,16,15) 111.3957 -DE/DX = 0.0 ! ! D39 D(4,11,17,15) 52.7914 -DE/DX = -0.0003 ! ! D40 D(14,11,17,15) 177.5282 -DE/DX = -0.0001 ! ! D41 D(19,11,17,15) -71.5372 -DE/DX = -0.0001 ! ! D42 D(17,15,16,10) -106.859 -DE/DX = 0.0002 ! ! D43 D(17,15,16,18) -123.012 -DE/DX = 0.0004 ! ! D44 D(16,15,17,11) 108.8247 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.646479 -1.075317 -0.315039 2 6 0 1.543719 -1.338718 0.420912 3 6 0 0.553345 -0.302573 0.723328 4 6 0 0.792776 1.040956 0.179189 5 6 0 1.998158 1.247792 -0.625636 6 6 0 2.881760 0.251501 -0.855338 7 1 0 -1.232512 0.116427 1.862665 8 1 0 3.390483 -1.843677 -0.525757 9 1 0 1.358997 -2.330354 0.832700 10 6 0 -0.601332 -0.619840 1.375712 11 6 0 -0.131084 2.030449 0.303666 12 1 0 2.154091 2.249737 -1.027485 13 1 0 3.783808 0.406075 -1.443578 14 1 0 -0.058514 2.965773 -0.237462 15 16 0 -2.084731 -0.381007 -0.466112 16 8 0 -3.283473 -0.861560 0.135196 17 8 0 -1.693818 0.961379 -0.816579 18 1 0 -0.811902 -1.623782 1.722960 19 1 0 -0.965137 2.006660 0.994110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351697 0.000000 3 C 2.461006 1.464887 0.000000 4 C 2.856412 2.507029 1.469179 0.000000 5 C 2.431795 2.826980 2.512135 1.464059 0.000000 6 C 1.451801 2.438845 2.867176 2.461166 1.351337 7 H 4.605347 3.450154 2.159383 2.791172 4.231887 8 H 1.090101 2.135815 3.461874 3.945394 3.392009 9 H 2.133080 1.089510 2.184705 3.480433 3.916427 10 C 3.689766 2.455539 1.363650 2.476581 3.775023 11 C 4.212296 3.764306 2.467296 1.359452 2.451495 12 H 3.435988 3.917579 3.484541 2.184123 1.090730 13 H 2.182119 3.396855 3.953929 3.461606 2.136834 14 H 4.863478 4.639962 3.461152 2.145510 2.707774 15 S 4.784269 3.856121 2.894886 3.273903 4.398683 16 O 5.950860 4.859125 3.921675 4.498590 5.737932 17 O 4.820565 4.159745 3.003103 2.679746 3.707989 18 H 4.051499 2.706573 2.146801 3.472614 4.653845 19 H 4.925061 4.220719 2.776989 2.164934 3.461297 6 7 8 9 10 6 C 0.000000 7 H 4.932851 0.000000 8 H 2.181098 5.560455 0.000000 9 H 3.440095 3.709918 2.491826 0.000000 10 C 4.227144 1.085173 4.587804 2.657746 0.000000 11 C 3.685807 2.703166 5.300776 4.638623 2.897318 12 H 2.133562 4.936909 4.305395 5.006965 4.647816 13 H 1.087938 6.014866 2.461398 4.306878 5.313224 14 H 4.048982 3.729287 5.925327 5.586014 3.969081 15 S 5.021712 2.529214 5.667533 4.164868 2.376937 16 O 6.342725 2.854303 6.778134 4.918983 2.964994 17 O 4.630480 2.846945 5.814037 4.782814 2.915462 18 H 4.879287 1.795761 4.771281 2.450430 1.082968 19 H 4.615155 2.097345 6.008870 4.923144 2.678895 11 12 13 14 15 11 C 0.000000 12 H 2.653691 0.000000 13 H 4.584520 2.495636 0.000000 14 H 1.083013 2.456108 4.771813 0.000000 15 S 3.197564 5.020315 6.001223 3.919027 0.000000 16 O 4.281315 6.371742 7.351590 5.018736 1.424600 17 O 2.200000 4.063343 5.541288 2.650885 1.441402 18 H 3.978858 5.600555 5.938672 5.047263 2.820748 19 H 1.083016 3.724986 5.572851 1.805168 3.014414 16 17 18 19 16 O 0.000000 17 O 2.599228 0.000000 18 H 3.034904 3.729624 0.000000 19 H 3.786700 2.214087 3.706051 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 2.673669 -1.201289 -0.448312 2 6 0 1.519895 -1.564399 0.155047 3 6 0 0.575383 -0.571663 0.672991 4 6 0 0.919726 0.845655 0.496566 5 6 0 2.176272 1.164360 -0.183867 6 6 0 3.012717 0.199213 -0.625414 7 1 0 -1.242117 -0.330020 1.813708 8 1 0 3.382910 -1.941509 -0.818948 9 1 0 1.257221 -2.612495 0.294791 10 6 0 -0.628745 -0.962284 1.179975 11 6 0 0.048390 1.833368 0.833174 12 1 0 2.410301 2.221896 -0.312468 13 1 0 3.952289 0.433991 -1.121089 14 1 0 0.202970 2.867195 0.549937 15 16 0 -1.995438 -0.168299 -0.595291 16 8 0 -3.250064 -0.700775 -0.180719 17 8 0 -1.510507 1.188985 -0.579133 18 1 0 -0.914435 -2.004316 1.253248 19 1 0 -0.821416 1.694605 1.463337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9620307 0.6864321 0.5886600 ********************************************************************** 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 -- -1.17194 -1.10122 -1.08533 -1.01933 -0.99394 Alpha occ. eigenvalues -- -0.90688 -0.84746 -0.77507 -0.74365 -0.71711 Alpha occ. eigenvalues -- -0.63694 -0.61382 -0.59536 -0.55742 -0.54311 Alpha occ. eigenvalues -- -0.53997 -0.53246 -0.52097 -0.51152 -0.49650 Alpha occ. eigenvalues -- -0.48369 -0.45710 -0.43997 -0.43533 -0.42815 Alpha occ. eigenvalues -- -0.40341 -0.38564 -0.34460 -0.31565 Alpha virt. eigenvalues -- -0.03979 -0.01023 0.02412 0.03132 0.03890 Alpha virt. eigenvalues -- 0.08887 0.10348 0.13684 0.13883 0.15288 Alpha virt. eigenvalues -- 0.16392 0.18041 0.18709 0.19111 0.20320 Alpha virt. eigenvalues -- 0.20716 0.21033 0.21283 0.21453 0.22005 Alpha virt. eigenvalues -- 0.22017 0.22178 0.23291 0.28666 0.29589 Alpha virt. eigenvalues -- 0.30144 0.30735 0.33833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.063216 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.251029 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.812690 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.103557 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.084412 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209940 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.822553 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857669 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839982 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.520427 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.142752 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854506 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846004 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850840 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.807509 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.626276 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.636023 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823560 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.847057 Mulliken charges: 1 1 C -0.063216 2 C -0.251029 3 C 0.187310 4 C -0.103557 5 C -0.084412 6 C -0.209940 7 H 0.177447 8 H 0.142331 9 H 0.160018 10 C -0.520427 11 C -0.142752 12 H 0.145494 13 H 0.153996 14 H 0.149160 15 S 1.192491 16 O -0.626276 17 O -0.636023 18 H 0.176440 19 H 0.152943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.079115 2 C -0.091011 3 C 0.187310 4 C -0.103557 5 C 0.061082 6 C -0.055943 10 C -0.166540 11 C 0.159351 15 S 1.192491 16 O -0.626276 17 O -0.636023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8088 Y= 0.4179 Z= -0.3898 Tot= 2.8664 N-N= 3.363491145978D+02 E-N=-6.012055013906D+02 KE=-3.429457792844D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|EJR15|14-Dec-201 7|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral= grid=ultrafine||exercise3_exo_ts_pm6opt||0,1|C,2.6464785753,-1.0753174 994,-0.3150394622|C,1.5437188445,-1.3387183086,0.4209123766|C,0.553344 8446,-0.3025730254,0.7233283043|C,0.7927762539,1.0409561059,0.17918860 52|C,1.9981582688,1.2477919883,-0.6256362446|C,2.8817599787,0.25150065 37,-0.855337525|H,-1.2325123522,0.1164271735,1.8626654288|H,3.39048317 86,-1.8436765189,-0.5257570878|H,1.3589970633,-2.3303543873,0.83269976 51|C,-0.601332031,-0.6198401966,1.3757123743|C,-0.1310836009,2.0304492 909,0.3036664144|H,2.1540912474,2.2497369772,-1.0274852978|H,3.7838075 233,0.4060752109,-1.4435781959|H,-0.0585137039,2.9657729743,-0.2374618 843|S,-2.0847305779,-0.3810070052,-0.466112176|O,-3.2834728951,-0.8615 599553,0.1351962414|O,-1.6938178811,0.9613789076,-0.8165790613|H,-0.81 1901575,-1.6237820908,1.7229598709|H,-0.9651374414,2.0066598253,0.9941 097339||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0044557|RMSD=5.334e-0 09|RMSF=1.216e-003|Dipole=1.0846852,0.1828492,-0.2485885|PG=C01 [X(C8H 8O2S1)]||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 6 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:16:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.chk" ----------------------- exercise3_exo_ts_pm6opt ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.6464785753,-1.0753174994,-0.3150394622 C,0,1.5437188445,-1.3387183086,0.4209123766 C,0,0.5533448446,-0.3025730254,0.7233283043 C,0,0.7927762539,1.0409561059,0.1791886052 C,0,1.9981582688,1.2477919883,-0.6256362446 C,0,2.8817599787,0.2515006537,-0.855337525 H,0,-1.2325123522,0.1164271735,1.8626654288 H,0,3.3904831786,-1.8436765189,-0.5257570878 H,0,1.3589970633,-2.3303543873,0.8326997651 C,0,-0.601332031,-0.6198401966,1.3757123743 C,0,-0.1310836009,2.0304492909,0.3036664144 H,0,2.1540912474,2.2497369772,-1.0274852978 H,0,3.7838075233,0.4060752109,-1.4435781959 H,0,-0.0585137039,2.9657729743,-0.2374618843 S,0,-2.0847305779,-0.3810070052,-0.466112176 O,0,-3.2834728951,-0.8615599553,0.1351962414 O,0,-1.6938178811,0.9613789076,-0.8165790613 H,0,-0.811901575,-1.6237820908,1.7229598709 H,0,-0.9651374414,2.0066598253,0.9941097339 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3517 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4518 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4649 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4692 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3637 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4641 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3595 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3513 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0879 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0852 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.3769 frozen, calculate D2E/DX2 analyt! ! R15 R(10,16) 2.965 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.083 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.083 calculate D2E/DX2 analytically ! ! R18 R(11,17) 2.2 frozen, calculate D2E/DX2 analyt! ! R19 R(11,19) 1.083 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4246 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4414 calculate D2E/DX2 analytically ! ! R22 R(16,18) 3.0349 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8594 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6486 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.492 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7445 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4307 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8161 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3993 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4422 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.8668 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8377 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.3959 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4653 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.8453 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.7442 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3026 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7389 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9585 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.321 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 125.7877 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 122.2573 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 73.5549 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 111.8386 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.5012 calculate D2E/DX2 analytically ! ! A25 A(4,11,17) 94.727 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 124.4542 calculate D2E/DX2 analytically ! ! A27 A(14,11,17) 102.2893 calculate D2E/DX2 analytically ! ! A28 A(14,11,19) 112.8992 calculate D2E/DX2 analytically ! ! A29 A(17,11,19) 76.5209 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 130.1647 calculate D2E/DX2 analytically ! ! A31 A(10,16,15) 52.2593 calculate D2E/DX2 analytically ! ! A32 A(15,16,18) 67.6833 calculate D2E/DX2 analytically ! ! A33 A(11,17,15) 121.4259 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.9707 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8618 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.0071 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1159 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1716 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7721 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8071 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2492 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.8046 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.7161 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.7444 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.3441 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1093 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.8343 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.7096 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0153 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 162.6002 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -104.174 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 2.3233 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -23.7658 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 69.46 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 175.9574 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.8896 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.5138 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -174.6756 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 5.7278 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -168.6545 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -60.8412 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 16.0436 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 4.9071 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) 112.7205 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -170.3948 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7734 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.2853 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6487 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.2925 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -8.1612 calculate D2E/DX2 analytically ! ! D38 D(7,10,16,15) 111.3957 calculate D2E/DX2 analytically ! ! D39 D(4,11,17,15) 52.7914 calculate D2E/DX2 analytically ! ! D40 D(14,11,17,15) 177.5282 calculate D2E/DX2 analytically ! ! D41 D(19,11,17,15) -71.5372 calculate D2E/DX2 analytically ! ! D42 D(17,15,16,10) -106.859 calculate D2E/DX2 analytically ! ! D43 D(17,15,16,18) -123.012 calculate D2E/DX2 analytically ! ! D44 D(16,15,17,11) 108.8247 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.646479 -1.075317 -0.315039 2 6 0 1.543719 -1.338718 0.420912 3 6 0 0.553345 -0.302573 0.723328 4 6 0 0.792776 1.040956 0.179189 5 6 0 1.998158 1.247792 -0.625636 6 6 0 2.881760 0.251501 -0.855338 7 1 0 -1.232512 0.116427 1.862665 8 1 0 3.390483 -1.843677 -0.525757 9 1 0 1.358997 -2.330354 0.832700 10 6 0 -0.601332 -0.619840 1.375712 11 6 0 -0.131084 2.030449 0.303666 12 1 0 2.154091 2.249737 -1.027485 13 1 0 3.783808 0.406075 -1.443578 14 1 0 -0.058514 2.965773 -0.237462 15 16 0 -2.084731 -0.381007 -0.466112 16 8 0 -3.283473 -0.861560 0.135196 17 8 0 -1.693818 0.961379 -0.816579 18 1 0 -0.811902 -1.623782 1.722960 19 1 0 -0.965137 2.006660 0.994110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351697 0.000000 3 C 2.461006 1.464887 0.000000 4 C 2.856412 2.507029 1.469179 0.000000 5 C 2.431795 2.826980 2.512135 1.464059 0.000000 6 C 1.451801 2.438845 2.867176 2.461166 1.351337 7 H 4.605347 3.450154 2.159383 2.791172 4.231887 8 H 1.090101 2.135815 3.461874 3.945394 3.392009 9 H 2.133080 1.089510 2.184705 3.480433 3.916427 10 C 3.689766 2.455539 1.363650 2.476581 3.775023 11 C 4.212296 3.764306 2.467296 1.359452 2.451495 12 H 3.435988 3.917579 3.484541 2.184123 1.090730 13 H 2.182119 3.396855 3.953929 3.461606 2.136834 14 H 4.863478 4.639962 3.461152 2.145510 2.707774 15 S 4.784269 3.856121 2.894886 3.273903 4.398683 16 O 5.950860 4.859125 3.921675 4.498590 5.737932 17 O 4.820565 4.159745 3.003103 2.679746 3.707989 18 H 4.051499 2.706573 2.146801 3.472614 4.653845 19 H 4.925061 4.220719 2.776989 2.164934 3.461297 6 7 8 9 10 6 C 0.000000 7 H 4.932851 0.000000 8 H 2.181098 5.560455 0.000000 9 H 3.440095 3.709918 2.491826 0.000000 10 C 4.227144 1.085173 4.587804 2.657746 0.000000 11 C 3.685807 2.703166 5.300776 4.638623 2.897318 12 H 2.133562 4.936909 4.305395 5.006965 4.647816 13 H 1.087938 6.014866 2.461398 4.306878 5.313224 14 H 4.048982 3.729287 5.925327 5.586014 3.969081 15 S 5.021712 2.529214 5.667533 4.164868 2.376937 16 O 6.342725 2.854303 6.778134 4.918983 2.964994 17 O 4.630480 2.846945 5.814037 4.782814 2.915462 18 H 4.879287 1.795761 4.771281 2.450430 1.082968 19 H 4.615155 2.097345 6.008870 4.923144 2.678895 11 12 13 14 15 11 C 0.000000 12 H 2.653691 0.000000 13 H 4.584520 2.495636 0.000000 14 H 1.083013 2.456108 4.771813 0.000000 15 S 3.197564 5.020315 6.001223 3.919027 0.000000 16 O 4.281315 6.371742 7.351590 5.018736 1.424600 17 O 2.200000 4.063343 5.541288 2.650885 1.441402 18 H 3.978858 5.600555 5.938672 5.047263 2.820748 19 H 1.083016 3.724986 5.572851 1.805168 3.014414 16 17 18 19 16 O 0.000000 17 O 2.599228 0.000000 18 H 3.034904 3.729624 0.000000 19 H 3.786700 2.214087 3.706051 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 2.673669 -1.201289 -0.448312 2 6 0 1.519895 -1.564399 0.155047 3 6 0 0.575383 -0.571663 0.672991 4 6 0 0.919726 0.845655 0.496566 5 6 0 2.176272 1.164360 -0.183867 6 6 0 3.012717 0.199213 -0.625414 7 1 0 -1.242117 -0.330020 1.813708 8 1 0 3.382910 -1.941509 -0.818948 9 1 0 1.257221 -2.612495 0.294791 10 6 0 -0.628745 -0.962284 1.179975 11 6 0 0.048390 1.833368 0.833174 12 1 0 2.410301 2.221896 -0.312468 13 1 0 3.952289 0.433991 -1.121089 14 1 0 0.202970 2.867195 0.549937 15 16 0 -1.995438 -0.168299 -0.595291 16 8 0 -3.250064 -0.700775 -0.180719 17 8 0 -1.510507 1.188985 -0.579133 18 1 0 -0.914435 -2.004316 1.253248 19 1 0 -0.821416 1.694605 1.463337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9620307 0.6864321 0.5886600 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 336.3491145978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_ts_pm6opt.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=1902639. 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) = -0.445571508033E-02 A.U. after 2 cycles NFock= 1 Conv=0.40D-09 -V/T= 0.9999 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=3.06D-01 Max=4.32D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.33D-02 Max=8.78D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.87D-02 Max=2.71D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.04D-03 Max=5.52D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.56D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.36D-04 Max=4.21D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.62D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.34D-05 Max=4.54D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.45D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.06D-06 Max=2.07D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=5.04D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.14D-07 Max=8.24D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.45D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.68D-09 Max=3.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.18 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 -- -1.17194 -1.10122 -1.08533 -1.01933 -0.99394 Alpha occ. eigenvalues -- -0.90688 -0.84746 -0.77507 -0.74365 -0.71711 Alpha occ. eigenvalues -- -0.63694 -0.61382 -0.59536 -0.55742 -0.54311 Alpha occ. eigenvalues -- -0.53997 -0.53246 -0.52097 -0.51152 -0.49650 Alpha occ. eigenvalues -- -0.48369 -0.45710 -0.43997 -0.43533 -0.42815 Alpha occ. eigenvalues -- -0.40341 -0.38564 -0.34460 -0.31565 Alpha virt. eigenvalues -- -0.03979 -0.01023 0.02412 0.03132 0.03890 Alpha virt. eigenvalues -- 0.08887 0.10348 0.13684 0.13883 0.15288 Alpha virt. eigenvalues -- 0.16392 0.18041 0.18709 0.19111 0.20320 Alpha virt. eigenvalues -- 0.20716 0.21033 0.21283 0.21453 0.22005 Alpha virt. eigenvalues -- 0.22017 0.22178 0.23291 0.28666 0.29589 Alpha virt. eigenvalues -- 0.30144 0.30735 0.33833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.063216 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.251029 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.812690 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.103557 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.084412 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209940 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.822553 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857669 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839982 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.520427 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.142752 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854506 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846004 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850840 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.807509 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.626276 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.636023 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823560 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.847057 Mulliken charges: 1 1 C -0.063216 2 C -0.251029 3 C 0.187310 4 C -0.103557 5 C -0.084412 6 C -0.209940 7 H 0.177447 8 H 0.142331 9 H 0.160018 10 C -0.520427 11 C -0.142752 12 H 0.145494 13 H 0.153996 14 H 0.149160 15 S 1.192491 16 O -0.626276 17 O -0.636023 18 H 0.176440 19 H 0.152943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.079115 2 C -0.091011 3 C 0.187310 4 C -0.103557 5 C 0.061082 6 C -0.055943 10 C -0.166540 11 C 0.159351 15 S 1.192491 16 O -0.626276 17 O -0.636023 APT charges: 1 1 C 0.087361 2 C -0.384675 3 C 0.429482 4 C -0.341097 5 C 0.001401 6 C -0.397163 7 H 0.187515 8 H 0.174005 9 H 0.182489 10 C -0.848734 11 C -0.074979 12 H 0.164290 13 H 0.198243 14 H 0.195816 15 S 1.390415 16 O -0.806666 17 O -0.531533 18 H 0.233066 19 H 0.140777 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.261366 2 C -0.202186 3 C 0.429482 4 C -0.341097 5 C 0.165691 6 C -0.198920 10 C -0.428153 11 C 0.261614 15 S 1.390415 16 O -0.806666 17 O -0.531533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8088 Y= 0.4179 Z= -0.3898 Tot= 2.8664 N-N= 3.363491145978D+02 E-N=-6.012055013847D+02 KE=-3.429457792853D+01 Exact polarizability: 150.555 12.277 119.280 -22.926 -0.033 45.701 Approx polarizability: 118.102 14.326 105.956 -23.453 -2.125 36.606 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 --- -171.6495 -28.8839 -20.2922 -7.3816 -0.0064 0.0187 Low frequencies --- 0.0416 57.7668 83.2013 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 71.2853474 43.8796366 49.2471061 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 -- -171.6473 57.7236 82.8497 Red. masses -- 6.3773 7.2355 6.6705 Frc consts -- 0.1107 0.0142 0.0270 IR Inten -- 20.6699 2.5487 0.6633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.09 0.05 0.00 0.24 -0.03 0.22 2 6 0.00 0.00 -0.03 0.02 0.02 -0.16 0.17 -0.03 0.09 3 6 0.02 0.01 0.05 0.01 -0.02 -0.11 0.06 -0.04 -0.11 4 6 0.07 0.05 0.06 0.02 0.00 -0.02 0.03 -0.04 -0.14 5 6 0.09 0.00 0.03 0.12 0.04 0.18 0.03 -0.03 -0.13 6 6 0.03 -0.02 -0.02 0.16 0.06 0.20 0.15 -0.02 0.07 7 1 0.04 0.10 0.02 0.04 -0.09 -0.06 0.02 -0.07 -0.17 8 1 -0.04 -0.03 -0.07 0.10 0.07 -0.02 0.35 -0.02 0.41 9 1 -0.04 0.00 -0.05 -0.03 0.01 -0.33 0.21 -0.04 0.15 10 6 0.17 0.00 0.25 0.03 -0.05 -0.11 0.03 -0.06 -0.17 11 6 0.27 0.10 0.23 -0.02 -0.02 -0.09 0.04 -0.04 -0.08 12 1 0.12 -0.01 0.04 0.16 0.04 0.32 -0.05 -0.03 -0.27 13 1 0.02 -0.05 -0.06 0.24 0.09 0.37 0.17 -0.01 0.12 14 1 0.44 0.14 0.47 0.02 -0.01 -0.03 0.01 -0.04 -0.10 15 16 -0.13 0.02 -0.12 -0.12 -0.07 0.01 -0.15 0.09 0.02 16 8 -0.03 -0.12 -0.04 -0.14 0.20 0.31 -0.10 -0.06 -0.03 17 8 -0.24 -0.02 -0.17 0.04 -0.12 -0.24 -0.22 0.12 0.19 18 1 0.13 0.02 0.29 0.04 -0.06 -0.15 0.05 -0.06 -0.20 19 1 0.05 0.08 -0.10 -0.11 -0.04 -0.22 0.11 -0.05 0.01 4 5 6 A A A Frequencies -- 98.9174 141.4987 203.1657 Red. masses -- 4.7981 13.5509 5.6708 Frc consts -- 0.0277 0.1599 0.1379 IR Inten -- 6.4531 7.4979 21.2502 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.06 -0.02 -0.04 0.09 -0.01 0.00 0.08 2 6 0.16 -0.03 0.17 -0.05 -0.06 0.02 -0.05 0.05 0.06 3 6 0.05 -0.08 0.07 -0.09 -0.06 -0.05 -0.06 0.10 -0.08 4 6 -0.04 -0.05 0.05 -0.10 -0.05 -0.01 0.07 0.08 0.04 5 6 -0.14 0.01 -0.12 -0.11 -0.04 -0.01 0.03 0.02 -0.06 6 6 -0.11 0.06 -0.15 -0.07 -0.03 0.04 -0.02 -0.02 -0.07 7 1 -0.05 -0.16 -0.06 -0.16 -0.09 -0.13 -0.15 0.11 -0.23 8 1 0.16 0.08 0.13 0.03 -0.03 0.16 0.01 -0.04 0.20 9 1 0.30 -0.04 0.32 -0.04 -0.06 0.04 -0.05 0.07 0.14 10 6 0.06 -0.14 0.03 -0.10 -0.07 -0.10 -0.17 0.13 -0.29 11 6 -0.03 -0.09 0.16 -0.08 -0.06 0.05 0.18 0.11 0.22 12 1 -0.27 0.03 -0.25 -0.14 -0.04 -0.06 0.05 0.01 -0.14 13 1 -0.20 0.11 -0.30 -0.07 -0.02 0.05 -0.06 -0.07 -0.17 14 1 -0.06 -0.07 0.22 -0.06 -0.04 0.13 0.26 0.14 0.36 15 16 -0.03 0.02 -0.07 0.09 0.15 -0.20 -0.01 -0.13 -0.09 16 8 -0.07 0.22 0.04 0.47 -0.19 0.52 -0.03 0.00 0.10 17 8 0.11 -0.04 -0.12 -0.14 0.23 -0.15 0.07 -0.14 0.15 18 1 0.10 -0.15 0.00 -0.14 -0.06 -0.17 -0.18 0.13 -0.31 19 1 -0.02 -0.16 0.15 -0.11 -0.09 0.01 0.15 0.08 0.17 7 8 9 A A A Frequencies -- 229.3931 274.2559 290.7904 Red. masses -- 3.5272 9.1308 14.9457 Frc consts -- 0.1094 0.4046 0.7446 IR Inten -- 3.4640 44.6658 110.9569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.14 0.02 0.00 0.05 0.01 -0.02 0.00 2 6 0.11 0.00 0.18 0.02 0.00 0.04 0.03 -0.02 0.04 3 6 0.08 0.01 0.12 -0.04 0.00 -0.08 -0.01 -0.02 -0.04 4 6 0.09 0.00 0.12 0.02 0.00 0.07 -0.02 0.00 0.01 5 6 0.12 -0.01 0.18 0.00 0.00 0.02 0.01 -0.02 0.04 6 6 -0.04 -0.01 -0.13 -0.05 0.00 -0.08 -0.03 -0.02 -0.05 7 1 -0.08 -0.02 -0.13 -0.04 -0.14 -0.03 -0.01 -0.13 0.00 8 1 -0.14 -0.01 -0.30 0.08 0.00 0.17 0.03 -0.02 0.04 9 1 0.21 0.01 0.38 0.06 0.00 0.13 0.07 -0.02 0.12 10 6 -0.03 0.01 -0.12 -0.12 -0.02 -0.25 -0.05 -0.05 -0.14 11 6 -0.03 -0.01 -0.13 0.09 0.03 0.12 0.05 0.02 0.05 12 1 0.24 -0.01 0.40 0.00 0.00 0.01 0.05 -0.02 0.09 13 1 -0.11 -0.01 -0.27 -0.13 0.00 -0.23 -0.07 -0.01 -0.11 14 1 -0.08 -0.05 -0.29 0.23 0.06 0.29 0.17 0.05 0.22 15 16 -0.05 0.01 -0.04 -0.02 0.10 0.30 0.32 -0.22 0.12 16 8 -0.01 -0.03 0.03 0.01 -0.24 -0.11 -0.04 0.37 -0.05 17 8 -0.05 0.02 0.02 0.09 0.04 -0.40 -0.61 0.17 -0.12 18 1 -0.04 0.01 -0.21 -0.15 -0.04 -0.46 0.00 -0.08 -0.17 19 1 -0.06 0.03 -0.15 -0.03 0.04 -0.05 -0.13 0.02 -0.19 10 11 12 A A A Frequencies -- 341.2947 415.6241 428.6415 Red. masses -- 2.6134 2.5714 2.6016 Frc consts -- 0.1794 0.2617 0.2816 IR Inten -- 5.4524 2.0449 8.9969 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.08 -0.08 -0.09 0.06 -0.06 0.14 2 6 0.02 -0.03 -0.01 -0.01 0.04 0.09 -0.10 0.03 -0.13 3 6 0.06 -0.01 -0.02 0.07 0.13 0.04 0.05 0.09 0.03 4 6 0.06 -0.02 -0.02 -0.01 0.13 -0.06 0.10 0.09 0.16 5 6 0.04 0.01 -0.01 0.02 0.00 -0.09 0.05 0.00 0.01 6 6 0.03 -0.01 -0.01 0.05 -0.08 0.11 -0.05 -0.06 -0.09 7 1 0.14 0.47 -0.03 -0.09 -0.28 -0.06 0.05 -0.21 0.12 8 1 0.02 -0.01 -0.03 -0.25 -0.12 -0.32 0.16 -0.09 0.41 9 1 0.01 -0.02 0.00 -0.09 0.06 0.15 -0.28 0.05 -0.31 10 6 -0.02 0.25 0.01 0.09 -0.08 -0.07 0.08 -0.04 0.00 11 6 -0.11 -0.20 0.10 -0.09 0.01 0.09 -0.10 -0.02 -0.02 12 1 0.04 0.01 -0.01 0.09 -0.03 -0.18 0.05 -0.02 -0.14 13 1 0.03 -0.02 -0.01 0.18 -0.14 0.34 -0.21 -0.09 -0.40 14 1 -0.35 -0.14 0.22 -0.31 0.05 0.16 -0.29 -0.02 -0.12 15 16 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 16 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.02 -0.05 0.00 0.00 -0.03 -0.02 0.01 0.00 18 1 -0.21 0.32 0.19 0.29 -0.15 -0.20 0.14 -0.07 -0.22 19 1 -0.03 -0.46 0.17 0.00 -0.21 0.19 -0.09 -0.12 -0.02 13 14 15 A A A Frequencies -- 438.1912 483.8458 556.4480 Red. masses -- 2.7504 4.7141 6.8242 Frc consts -- 0.3112 0.6502 1.2449 IR Inten -- 6.4893 0.7467 1.1999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.03 0.11 -0.16 -0.07 0.25 -0.05 -0.13 2 6 -0.01 0.01 -0.05 0.12 -0.15 -0.07 0.13 0.33 -0.06 3 6 0.07 -0.05 0.22 0.18 -0.03 -0.06 -0.14 0.06 0.06 4 6 0.09 -0.06 0.16 -0.14 0.07 0.12 -0.15 0.02 0.07 5 6 -0.08 -0.01 -0.13 -0.18 -0.06 0.06 -0.04 -0.36 0.03 6 6 0.08 0.04 0.08 -0.16 -0.07 0.11 0.23 -0.10 -0.13 7 1 -0.06 0.02 -0.02 0.28 0.35 -0.14 -0.15 0.00 0.10 8 1 -0.12 0.05 -0.26 0.18 -0.03 -0.17 0.10 -0.23 -0.03 9 1 -0.12 0.00 -0.36 0.01 -0.12 -0.07 0.13 0.31 -0.02 10 6 -0.08 0.03 -0.05 0.14 0.14 -0.09 -0.14 0.01 0.09 11 6 0.07 -0.02 -0.03 -0.07 0.19 0.03 -0.12 0.08 0.08 12 1 -0.32 0.00 -0.47 -0.14 -0.08 -0.06 -0.03 -0.33 0.06 13 1 0.11 0.06 0.16 -0.18 0.09 0.13 0.18 0.16 -0.08 14 1 0.01 -0.09 -0.34 0.12 0.14 -0.09 -0.10 0.08 0.09 15 16 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.04 0.01 -0.03 0.01 -0.01 0.01 0.00 0.01 -0.01 18 1 -0.21 0.05 -0.21 -0.05 0.21 0.01 -0.13 0.01 0.10 19 1 0.14 0.12 0.09 -0.13 0.41 -0.03 -0.12 0.10 0.09 16 17 18 A A A Frequencies -- 668.9387 707.4363 739.4575 Red. masses -- 1.1180 2.3072 1.1751 Frc consts -- 0.2947 0.6803 0.3786 IR Inten -- 14.7216 0.4497 7.3144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.07 0.00 0.00 0.00 2 6 0.01 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.10 -0.01 0.21 0.04 -0.01 0.07 4 6 0.02 0.00 0.04 -0.10 -0.01 -0.19 -0.03 -0.01 -0.07 5 6 0.00 0.00 -0.02 0.02 0.00 0.04 -0.01 0.00 -0.01 6 6 0.02 0.00 0.02 -0.02 0.00 -0.05 -0.01 0.00 -0.02 7 1 -0.03 0.01 -0.04 -0.28 0.06 -0.36 0.29 -0.15 0.47 8 1 -0.08 -0.01 -0.13 -0.02 0.01 -0.06 0.07 0.00 0.12 9 1 -0.03 0.00 -0.06 -0.29 -0.01 -0.58 0.04 -0.01 0.06 10 6 0.00 0.00 -0.01 -0.02 0.01 -0.06 0.01 0.03 0.03 11 6 -0.04 -0.03 -0.05 0.01 0.01 0.02 0.00 0.00 0.00 12 1 -0.12 0.00 -0.25 0.14 0.00 0.28 0.08 0.00 0.17 13 1 -0.03 -0.01 -0.09 -0.10 0.01 -0.19 0.06 0.00 0.12 14 1 0.31 0.08 0.52 0.08 0.06 0.22 0.10 0.03 0.18 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.03 0.01 0.00 0.00 0.00 -0.01 0.01 18 1 0.03 0.00 0.06 0.12 -0.02 0.17 -0.32 0.07 -0.65 19 1 -0.41 -0.09 -0.57 0.01 -0.04 0.02 -0.07 -0.02 -0.10 19 20 21 A A A Frequencies -- 813.5094 820.5236 851.7677 Red. masses -- 1.2714 5.5259 3.0867 Frc consts -- 0.4957 2.1920 1.3194 IR Inten -- 62.2762 4.2473 3.3437 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 -0.21 0.23 0.12 -0.04 0.04 0.03 2 6 0.04 0.00 0.05 -0.10 -0.19 0.07 -0.06 0.17 0.04 3 6 -0.03 0.00 -0.05 0.09 -0.05 -0.07 0.07 0.13 -0.06 4 6 -0.02 0.00 -0.05 -0.11 0.03 0.05 0.00 -0.15 -0.03 5 6 0.04 0.02 0.06 0.02 -0.22 0.01 -0.13 -0.12 0.07 6 6 0.01 0.00 0.06 0.30 0.08 -0.14 -0.05 -0.01 0.03 7 1 0.15 -0.05 0.23 0.32 0.17 -0.04 0.07 -0.15 0.10 8 1 -0.22 0.00 -0.48 -0.32 0.13 0.03 -0.17 -0.06 0.00 9 1 -0.11 0.00 -0.22 0.01 -0.22 -0.07 -0.18 0.20 0.06 10 6 -0.01 -0.01 0.03 0.14 0.00 -0.07 0.13 0.11 -0.05 11 6 0.01 0.01 0.01 -0.11 0.10 0.06 0.07 -0.15 -0.02 12 1 -0.14 0.01 -0.29 -0.14 -0.17 0.00 -0.24 -0.08 0.12 13 1 -0.30 0.00 -0.53 0.22 -0.04 -0.28 -0.12 0.13 -0.03 14 1 -0.09 0.01 -0.06 -0.06 0.07 -0.06 0.44 -0.21 -0.10 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 18 1 -0.13 0.02 -0.17 -0.02 0.06 -0.05 0.51 -0.02 -0.11 19 1 0.12 -0.02 0.14 -0.11 0.26 0.09 0.10 0.12 0.05 22 23 24 A A A Frequencies -- 897.7857 929.2713 946.3114 Red. masses -- 1.5201 5.0019 1.6489 Frc consts -- 0.7219 2.5449 0.8700 IR Inten -- 1.9772 116.0827 12.8838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.06 -0.02 0.01 0.03 0.04 -0.02 0.01 2 6 -0.05 -0.01 -0.10 -0.03 0.11 0.00 0.02 -0.11 -0.02 3 6 0.04 0.00 0.08 -0.01 0.00 -0.02 -0.03 0.02 -0.02 4 6 -0.03 0.00 -0.07 -0.01 -0.01 -0.01 -0.01 0.00 0.01 5 6 0.03 -0.01 0.08 -0.05 -0.04 0.01 0.02 0.02 -0.04 6 6 0.04 0.00 0.07 -0.02 0.00 0.03 0.04 0.02 -0.01 7 1 -0.14 -0.03 -0.10 0.05 0.36 -0.42 -0.51 -0.40 0.05 8 1 0.18 0.01 0.32 -0.13 -0.06 -0.03 0.03 0.07 -0.18 9 1 0.30 -0.02 0.54 -0.05 0.12 0.08 0.08 -0.10 0.03 10 6 0.00 0.02 -0.01 0.08 -0.04 -0.03 -0.04 0.13 0.05 11 6 0.01 0.01 0.00 0.06 -0.03 -0.01 -0.05 -0.04 0.05 12 1 -0.25 -0.01 -0.42 -0.04 -0.03 0.10 0.08 0.03 0.12 13 1 -0.18 0.02 -0.34 -0.08 0.04 -0.05 0.00 -0.01 -0.10 14 1 -0.03 0.03 0.05 -0.23 -0.05 -0.18 0.17 -0.11 -0.20 15 16 0.00 0.00 0.00 -0.04 0.10 0.05 -0.01 0.02 0.01 16 8 0.00 0.00 0.00 0.25 0.13 -0.07 0.04 0.02 -0.01 17 8 0.00 0.00 0.00 -0.12 -0.34 0.03 -0.02 -0.06 0.00 18 1 0.07 -0.01 -0.04 -0.37 0.10 -0.21 0.42 -0.07 -0.25 19 1 0.05 -0.05 0.05 -0.03 -0.22 -0.17 -0.13 0.31 -0.03 25 26 27 A A A Frequencies -- 954.0960 962.1666 985.6821 Red. masses -- 1.5431 1.5153 1.6812 Frc consts -- 0.8276 0.8265 0.9624 IR Inten -- 2.8943 3.1358 3.1679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.03 0.07 -0.03 -0.04 -0.01 -0.08 0.05 -0.01 0.09 3 6 0.02 -0.01 0.02 0.01 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.03 0.01 0.00 0.02 5 6 0.05 0.08 -0.07 -0.09 -0.03 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.04 0.03 0.00 0.07 0.06 0.00 0.12 7 1 0.22 0.22 -0.08 -0.03 0.01 -0.05 0.01 -0.04 0.06 8 1 -0.09 -0.11 -0.01 -0.17 0.03 -0.34 0.31 0.01 0.56 9 1 0.03 0.08 0.19 0.21 -0.01 0.35 -0.19 -0.01 -0.37 10 6 0.02 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 -0.08 -0.07 0.08 0.04 0.03 -0.04 0.01 0.00 -0.01 12 1 0.20 0.06 0.10 0.25 -0.02 0.55 0.14 0.00 0.28 13 1 -0.07 -0.17 -0.23 -0.20 0.06 -0.32 -0.24 0.02 -0.44 14 1 0.38 -0.18 -0.26 -0.16 0.09 0.14 -0.03 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 17 8 0.00 0.01 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 18 1 -0.24 0.04 0.12 0.01 0.00 0.03 0.04 -0.01 0.02 19 1 -0.20 0.54 -0.02 0.04 -0.26 -0.06 0.00 -0.04 -0.02 28 29 30 A A A Frequencies -- 1047.9502 1052.0031 1103.3340 Red. masses -- 1.3512 1.2725 1.8227 Frc consts -- 0.8743 0.8297 1.3073 IR Inten -- 148.5888 10.6822 4.0183 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 -0.04 0.17 0.02 2 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.04 0.06 -0.02 3 6 0.02 0.00 0.04 0.01 0.00 0.01 0.00 -0.04 -0.01 4 6 0.00 0.00 0.01 -0.01 0.00 -0.05 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 -0.13 0.06 7 1 0.42 -0.17 0.56 0.14 -0.06 0.20 -0.05 -0.03 -0.01 8 1 0.01 0.01 -0.03 0.00 0.01 0.00 0.09 0.29 -0.04 9 1 0.05 -0.02 0.06 0.01 0.00 0.00 0.52 -0.09 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.04 0.00 0.02 0.01 11 6 -0.02 0.01 -0.02 0.08 0.01 0.11 -0.01 -0.01 0.01 12 1 0.03 0.00 0.01 -0.03 -0.01 -0.03 0.48 -0.20 -0.26 13 1 0.01 -0.02 0.00 -0.01 0.03 0.01 -0.05 -0.34 0.03 14 1 0.11 0.04 0.16 -0.37 -0.08 -0.48 0.06 -0.02 -0.02 15 16 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.06 0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 -0.03 -0.05 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 18 1 0.30 -0.06 0.52 0.12 -0.02 0.16 0.05 -0.01 -0.04 19 1 0.12 0.03 0.17 -0.39 -0.13 -0.57 -0.01 0.05 0.01 31 32 33 A A A Frequencies -- 1165.7236 1194.3478 1198.7858 Red. masses -- 1.3700 1.0757 13.4946 Frc consts -- 1.0969 0.9041 11.4260 IR Inten -- 11.3264 11.9699 227.1466 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.02 -0.07 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 3 6 -0.02 0.09 0.02 0.01 -0.04 -0.01 0.00 0.01 0.00 4 6 0.06 0.06 -0.04 0.03 0.03 -0.01 -0.02 0.00 0.02 5 6 -0.02 -0.07 0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.05 0.05 -0.01 -0.02 -0.04 0.02 0.06 -0.11 0.16 8 1 0.35 0.44 -0.18 -0.37 -0.46 0.20 0.22 0.28 -0.12 9 1 -0.28 0.03 0.15 0.24 -0.09 -0.13 -0.18 0.07 0.10 10 6 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 -0.04 11 6 -0.01 -0.05 0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.04 12 1 0.27 -0.14 -0.15 0.27 -0.06 -0.15 -0.04 -0.01 0.02 13 1 -0.11 0.54 0.06 -0.12 0.63 0.06 0.04 -0.23 -0.02 14 1 0.17 -0.08 -0.08 0.04 -0.01 -0.01 0.03 -0.01 0.06 15 16 0.00 0.00 0.00 0.01 0.01 0.00 0.31 0.29 -0.07 16 8 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.48 -0.20 0.15 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.12 -0.37 0.00 18 1 -0.19 0.02 0.09 0.03 -0.01 0.00 -0.03 0.03 0.22 19 1 -0.01 0.07 0.00 0.00 0.04 0.02 0.09 0.02 0.11 34 35 36 A A A Frequencies -- 1270.1161 1303.6739 1324.3939 Red. masses -- 1.3369 1.1516 1.2098 Frc consts -- 1.2707 1.1531 1.2502 IR Inten -- 1.1197 24.7710 22.1117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.01 -0.04 0.00 0.02 -0.02 -0.01 2 6 -0.01 -0.03 0.00 -0.03 0.02 0.02 0.02 -0.05 -0.01 3 6 -0.04 0.11 0.02 -0.04 -0.02 0.02 -0.03 0.06 0.02 4 6 0.07 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.01 5 6 0.00 -0.03 0.00 0.04 0.02 -0.02 -0.04 0.01 0.02 6 6 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.02 0.06 -0.01 7 1 0.09 0.11 -0.02 0.33 0.49 -0.13 0.13 0.20 -0.04 8 1 0.03 0.02 -0.02 0.16 0.17 -0.08 -0.08 -0.14 0.04 9 1 0.59 -0.22 -0.31 0.09 -0.03 -0.05 0.06 -0.05 -0.03 10 6 -0.01 -0.04 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.01 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.02 0.01 12 1 -0.57 0.13 0.30 0.07 0.01 -0.04 0.22 -0.06 -0.12 13 1 -0.02 0.05 0.01 -0.02 0.19 0.01 0.07 -0.24 -0.04 14 1 0.11 -0.05 -0.04 -0.16 0.05 0.09 0.50 -0.15 -0.30 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.08 0.00 0.02 0.55 -0.19 -0.35 0.13 -0.06 -0.10 19 1 -0.01 0.08 0.00 -0.02 0.11 0.00 0.08 -0.60 0.01 37 38 39 A A A Frequencies -- 1356.3348 1381.6017 1437.3366 Red. masses -- 1.7683 1.8928 6.4832 Frc consts -- 1.9166 2.1287 7.8914 IR Inten -- 7.0066 7.2769 22.8370 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.02 0.19 -0.01 2 6 0.07 -0.09 -0.04 0.06 -0.01 -0.03 0.15 -0.17 -0.08 3 6 -0.04 0.07 0.02 0.03 -0.10 -0.01 -0.09 0.37 0.05 4 6 0.08 0.05 -0.05 0.06 0.07 -0.03 -0.25 -0.28 0.13 5 6 -0.09 -0.05 0.05 0.06 -0.02 -0.03 0.20 0.07 -0.11 6 6 -0.02 0.06 0.01 -0.05 -0.13 0.03 -0.06 -0.18 0.03 7 1 0.14 0.23 -0.04 0.05 0.15 -0.03 0.06 0.06 -0.02 8 1 -0.27 -0.33 0.14 -0.14 -0.09 0.08 -0.28 -0.25 0.15 9 1 -0.23 0.03 0.12 -0.45 0.16 0.23 -0.05 -0.04 0.03 10 6 -0.05 -0.04 0.02 -0.06 -0.01 0.04 0.05 -0.03 -0.02 11 6 0.03 -0.07 -0.01 -0.05 0.04 0.03 0.05 0.01 -0.02 12 1 0.12 -0.09 -0.06 -0.48 0.12 0.25 0.00 0.06 0.00 13 1 0.06 -0.40 -0.03 -0.09 0.17 0.05 -0.12 0.39 0.07 14 1 -0.30 0.05 0.20 0.29 -0.05 -0.16 -0.23 0.04 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.09 -0.10 0.23 -0.11 -0.14 -0.23 0.10 0.10 19 1 -0.04 0.48 -0.02 -0.01 -0.20 0.02 0.01 -0.12 -0.02 40 41 42 A A A Frequencies -- 1621.2814 1682.4381 1684.4180 Red. masses -- 9.2485 9.7629 9.6843 Frc consts -- 14.3231 16.2819 16.1889 IR Inten -- 119.7552 44.8084 25.8376 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.06 -0.06 -0.31 -0.17 0.16 0.16 0.13 -0.08 2 6 -0.20 -0.01 0.10 0.26 0.10 -0.14 -0.20 -0.05 0.10 3 6 0.37 0.20 -0.17 0.42 0.11 -0.19 0.18 0.01 -0.09 4 6 0.23 -0.36 -0.09 -0.17 0.10 0.08 -0.32 0.33 0.14 5 6 -0.16 0.12 0.08 0.16 -0.15 -0.08 -0.17 0.22 0.10 6 6 0.08 -0.12 -0.04 -0.08 0.21 0.04 0.18 -0.31 -0.10 7 1 -0.14 0.17 -0.08 -0.16 0.15 0.07 -0.05 0.05 0.02 8 1 0.10 0.02 -0.05 -0.13 0.09 0.07 0.14 0.05 -0.07 9 1 0.16 -0.11 -0.07 0.13 0.11 -0.06 0.01 -0.10 0.00 10 6 -0.25 -0.13 0.16 -0.34 -0.10 0.16 -0.13 -0.04 0.06 11 6 -0.16 0.25 0.10 0.10 -0.10 -0.04 0.26 -0.29 -0.12 12 1 0.16 0.01 -0.07 -0.04 -0.09 0.02 -0.06 0.17 0.02 13 1 0.07 -0.08 -0.03 -0.10 0.14 0.05 0.15 0.00 -0.08 14 1 -0.03 0.18 -0.02 -0.05 -0.07 0.04 -0.06 -0.19 0.06 15 16 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 18 1 -0.10 -0.14 -0.04 -0.01 -0.19 -0.03 0.01 -0.08 -0.01 19 1 -0.19 -0.03 0.00 0.07 0.02 -0.03 0.22 0.05 -0.09 43 44 45 A A A Frequencies -- 1743.6602 2709.8455 2710.6946 Red. masses -- 9.6142 1.0939 1.0959 Frc consts -- 17.2221 4.7327 4.7446 IR Inten -- 37.5227 44.7269 53.2603 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.12 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.05 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.27 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.26 0.30 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.00 -0.01 -0.44 0.40 0.45 0.21 -0.18 -0.21 8 1 -0.03 -0.27 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 9 1 0.03 -0.19 -0.01 -0.01 -0.05 0.01 0.01 0.02 0.00 10 6 -0.03 -0.02 0.02 0.02 -0.07 -0.03 -0.01 0.03 0.01 11 6 0.02 -0.03 -0.01 -0.02 -0.02 0.02 -0.05 -0.05 0.04 12 1 -0.11 -0.15 0.06 -0.01 -0.03 0.00 -0.01 -0.05 0.00 13 1 -0.10 -0.24 0.05 0.01 0.00 0.00 0.01 0.00 0.00 14 1 -0.01 -0.03 0.01 0.02 0.25 -0.06 0.05 0.56 -0.13 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 0.16 0.48 -0.05 -0.08 -0.22 0.02 19 1 0.01 -0.01 0.01 0.26 0.03 -0.19 0.56 0.05 -0.40 46 47 48 A A A Frequencies -- 2743.5170 2746.6001 2755.6735 Red. masses -- 1.0703 1.0697 1.0725 Frc consts -- 4.7466 4.7544 4.7985 IR Inten -- 70.8135 49.9404 80.9379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.03 -0.03 -0.02 0.02 -0.03 -0.01 2 6 -0.01 -0.03 0.01 0.01 0.03 -0.01 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.02 -0.02 -0.06 0.06 0.06 8 1 0.32 -0.33 -0.17 -0.42 0.44 0.22 -0.26 0.27 0.14 9 1 0.09 0.36 -0.05 -0.10 -0.39 0.05 0.19 0.73 -0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.66 -0.08 0.13 0.61 -0.07 0.03 0.13 -0.02 13 1 -0.33 -0.08 0.17 -0.08 -0.02 0.04 0.41 0.10 -0.22 14 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.09 0.01 19 1 0.04 0.00 -0.03 0.04 0.00 -0.03 0.03 0.01 -0.02 49 50 51 A A A Frequencies -- 2763.9258 2767.1711 2775.9489 Red. masses -- 1.0758 1.0565 1.0554 Frc consts -- 4.8423 4.7665 4.7915 IR Inten -- 239.5416 225.5583 81.7589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 2 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.05 -0.01 0.03 -0.02 0.00 0.01 0.01 0.00 -0.01 7 1 0.04 -0.04 -0.04 0.14 -0.15 -0.15 0.28 -0.29 -0.29 8 1 0.25 -0.26 -0.13 0.04 -0.04 -0.02 -0.08 0.08 0.04 9 1 -0.07 -0.29 0.04 -0.01 -0.02 0.00 0.04 0.16 -0.02 10 6 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.04 -0.03 0.03 11 6 -0.01 0.02 0.01 0.03 -0.04 -0.01 -0.01 0.02 0.01 12 1 0.06 0.27 -0.03 0.03 0.13 -0.02 -0.02 -0.09 0.01 13 1 0.62 0.15 -0.33 0.24 0.06 -0.13 -0.12 -0.03 0.06 14 1 -0.04 -0.27 0.07 0.09 0.61 -0.17 -0.04 -0.29 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.07 0.00 0.10 0.36 -0.03 0.20 0.69 -0.05 19 1 0.20 0.03 -0.14 -0.42 -0.07 0.31 0.20 0.03 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 919.833312629.161903065.84670 X 0.99980 -0.00262 -0.01963 Y 0.00271 0.99998 0.00501 Z 0.01962 -0.00506 0.99979 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09416 0.03294 0.02825 Rotational constants (GHZ): 1.96203 0.68643 0.58866 1 imaginary frequencies ignored. Zero-point vibrational energy 346081.8 (Joules/Mol) 82.71554 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.05 119.20 142.32 203.58 292.31 (Kelvin) 330.05 394.59 418.38 491.05 597.99 616.72 630.46 696.15 800.60 962.45 1017.84 1063.91 1170.46 1180.55 1225.50 1291.71 1337.01 1361.53 1372.73 1384.34 1418.17 1507.76 1513.60 1587.45 1677.21 1718.40 1724.78 1827.41 1875.69 1905.51 1951.46 1987.81 2068.00 2332.66 2420.65 2423.50 2508.73 3898.86 3900.08 3947.30 3951.74 3964.79 3976.67 3981.34 3993.97 Zero-point correction= 0.131816 (Hartree/Particle) Thermal correction to Energy= 0.142255 Thermal correction to Enthalpy= 0.143199 Thermal correction to Gibbs Free Energy= 0.095210 Sum of electronic and zero-point Energies= 0.127360 Sum of electronic and thermal Energies= 0.137799 Sum of electronic and thermal Enthalpies= 0.138743 Sum of electronic and thermal Free Energies= 0.090755 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.266 38.470 101.000 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.384 Vibrational 87.489 32.508 29.351 Vibration 1 0.596 1.974 4.534 Vibration 2 0.600 1.961 3.822 Vibration 3 0.604 1.950 3.476 Vibration 4 0.615 1.912 2.784 Vibration 5 0.639 1.835 2.104 Vibration 6 0.652 1.796 1.884 Vibration 7 0.677 1.721 1.569 Vibration 8 0.687 1.691 1.469 Vibration 9 0.721 1.593 1.206 Vibration 10 0.779 1.436 0.907 Vibration 11 0.790 1.408 0.863 Vibration 12 0.798 1.387 0.832 Vibration 13 0.840 1.286 0.700 Vibration 14 0.912 1.126 0.531 Q Log10(Q) Ln(Q) Total Bot 0.160847D-43 -43.793588 -100.838462 Total V=0 0.687466D+17 16.837251 38.769204 Vib (Bot) 0.192758D-57 -57.714987 -132.893668 Vib (Bot) 1 0.357837D+01 0.553686 1.274908 Vib (Bot) 2 0.248463D+01 0.395262 0.910125 Vib (Bot) 3 0.207517D+01 0.317054 0.730044 Vib (Bot) 4 0.143643D+01 0.157285 0.362162 Vib (Bot) 5 0.980246D+00 -0.008665 -0.019952 Vib (Bot) 6 0.858834D+00 -0.066091 -0.152180 Vib (Bot) 7 0.703137D+00 -0.152960 -0.352203 Vib (Bot) 8 0.657349D+00 -0.182204 -0.419540 Vib (Bot) 9 0.543615D+00 -0.264709 -0.609514 Vib (Bot) 10 0.423880D+00 -0.372757 -0.858304 Vib (Bot) 11 0.406921D+00 -0.390490 -0.899136 Vib (Bot) 12 0.395078D+00 -0.403317 -0.928672 Vib (Bot) 13 0.344519D+00 -0.462787 -1.065606 Vib (Bot) 14 0.280277D+00 -0.552412 -1.271976 Vib (V=0) 0.823858D+03 2.915852 6.713998 Vib (V=0) 1 0.411314D+01 0.614173 1.414186 Vib (V=0) 2 0.303444D+01 0.482079 1.110028 Vib (V=0) 3 0.263456D+01 0.420708 0.968715 Vib (V=0) 4 0.202097D+01 0.305559 0.703575 Vib (V=0) 5 0.160040D+01 0.204229 0.470254 Vib (V=0) 6 0.149378D+01 0.174286 0.401309 Vib (V=0) 7 0.136279D+01 0.134428 0.309532 Vib (V=0) 8 0.132590D+01 0.122510 0.282090 Vib (V=0) 9 0.123859D+01 0.092928 0.213975 Vib (V=0) 10 0.115550D+01 0.062768 0.144529 Vib (V=0) 11 0.114466D+01 0.058676 0.135106 Vib (V=0) 12 0.113725D+01 0.055856 0.128612 Vib (V=0) 13 0.110720D+01 0.044227 0.101835 Vib (V=0) 14 0.107320D+01 0.030680 0.070642 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.974731D+06 5.988885 13.789917 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002292 0.000004111 0.000000624 2 6 0.000002516 -0.000000616 -0.000004424 3 6 -0.000006848 0.000008332 -0.000003410 4 6 0.000001902 -0.000010265 0.000003571 5 6 0.000006699 -0.000006228 -0.000003230 6 6 -0.000005348 0.000001315 0.000000194 7 1 -0.000003075 -0.000006483 0.000001015 8 1 -0.000002742 0.000001240 -0.000002012 9 1 0.000001398 -0.000000173 0.000001519 10 6 0.003171238 -0.000501436 0.003920795 11 6 0.002877604 0.001978143 0.002055840 12 1 0.000002493 -0.000000902 0.000002008 13 1 -0.000001652 0.000000270 0.000003219 14 1 -0.000000357 0.000000449 0.000001513 15 16 -0.003138274 0.000529977 -0.003950895 16 8 -0.000019286 -0.000001546 0.000009214 17 8 -0.002881316 -0.001996256 -0.002040723 18 1 -0.000004662 -0.000000252 0.000005489 19 1 -0.000002581 0.000000322 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950895 RMS 0.001216068 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004183873 RMS 0.000590911 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00296 0.00422 0.00511 0.00812 0.01045 Eigenvalues --- 0.01416 0.01523 0.01751 0.01880 0.02058 Eigenvalues --- 0.02251 0.02301 0.02862 0.03041 0.03499 Eigenvalues --- 0.03730 0.04017 0.04551 0.06370 0.06599 Eigenvalues --- 0.07469 0.07655 0.10345 0.10795 0.10939 Eigenvalues --- 0.11104 0.11152 0.14456 0.14746 0.14907 Eigenvalues --- 0.16430 0.25754 0.26061 0.26110 0.26231 Eigenvalues --- 0.26951 0.27497 0.27739 0.28014 0.31908 Eigenvalues --- 0.37349 0.39334 0.42385 0.47064 0.48768 Eigenvalues --- 0.64720 0.65432 0.66374 0.715261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 64.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021090 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55434 0.00000 0.00000 0.00000 0.00000 2.55433 R2 2.74351 -0.00002 0.00000 -0.00001 -0.00001 2.74349 R3 2.05999 0.00000 0.00000 -0.00001 -0.00001 2.05999 R4 2.76823 0.00001 0.00000 0.00002 0.00002 2.76825 R5 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R6 2.77635 0.00024 0.00000 -0.00001 -0.00001 2.77633 R7 2.57693 0.00015 0.00000 -0.00001 -0.00001 2.57691 R8 2.76667 0.00001 0.00000 0.00001 0.00001 2.76668 R9 2.56899 0.00010 0.00000 0.00001 0.00001 2.56900 R10 2.55366 -0.00002 0.00000 -0.00001 -0.00001 2.55364 R11 2.06118 0.00000 0.00000 0.00000 0.00000 2.06118 R12 2.05591 0.00000 0.00000 -0.00001 -0.00001 2.05590 R13 2.05068 0.00000 0.00000 -0.00001 -0.00001 2.05067 R14 4.49176 0.00348 0.00000 0.00000 0.00000 4.49176 R15 5.60303 0.00092 0.00000 0.00014 0.00014 5.60316 R16 2.04651 -0.00016 0.00000 0.00001 0.00001 2.04653 R17 2.04660 0.00000 0.00000 0.00000 0.00000 2.04659 R18 4.15740 0.00418 0.00000 0.00000 0.00000 4.15740 R19 2.04660 0.00000 0.00000 0.00001 0.00001 2.04661 R20 2.69210 -0.00038 0.00000 0.00006 0.00006 2.69216 R21 2.72386 -0.00021 0.00000 -0.00005 -0.00005 2.72381 R22 5.73514 0.00036 0.00000 0.00019 0.00019 5.73533 A1 2.10939 0.00002 0.00000 0.00000 0.00000 2.10939 A2 2.12317 -0.00001 0.00000 0.00000 0.00000 2.12317 A3 2.05062 -0.00001 0.00000 0.00000 0.00000 2.05062 A4 2.12484 0.00004 0.00000 0.00001 0.00001 2.12485 A5 2.11936 -0.00002 0.00000 -0.00001 -0.00001 2.11936 A6 2.03883 -0.00002 0.00000 0.00000 0.00000 2.03882 A7 2.04900 -0.00007 0.00000 -0.00002 -0.00002 2.04899 A8 2.10211 -0.00013 0.00000 -0.00003 -0.00003 2.10208 A9 2.12698 0.00020 0.00000 0.00005 0.00005 2.12702 A10 2.05666 -0.00002 0.00000 0.00000 0.00000 2.05666 A11 2.11876 0.00015 0.00000 0.00002 0.00002 2.11878 A12 2.10252 -0.00013 0.00000 -0.00002 -0.00002 2.10250 A13 2.12660 0.00003 0.00000 0.00001 0.00001 2.12661 A14 2.03757 -0.00001 0.00000 0.00000 0.00000 2.03758 A15 2.11899 -0.00001 0.00000 -0.00001 -0.00001 2.11898 A16 2.09968 0.00001 0.00000 0.00000 0.00000 2.09967 A17 2.05493 0.00000 0.00000 0.00000 0.00000 2.05493 A18 2.12858 0.00000 0.00000 0.00000 0.00000 2.12858 A19 2.15236 0.00001 0.00000 0.00006 0.00006 2.15242 A20 2.19541 -0.00011 0.00000 0.00000 0.00000 2.19540 A21 2.13379 0.00013 0.00000 0.00005 0.00005 2.13384 A22 1.28378 0.00005 0.00000 -0.00007 -0.00007 1.28370 A23 1.95195 -0.00005 0.00000 -0.00010 -0.00010 1.95185 A24 2.13805 0.00010 0.00000 0.00001 0.00001 2.13806 A25 1.65330 0.00022 0.00000 -0.00006 -0.00006 1.65324 A26 2.17214 -0.00011 0.00000 0.00001 0.00001 2.17215 A27 1.78529 -0.00019 0.00000 0.00026 0.00026 1.78554 A28 1.97046 0.00000 0.00000 -0.00002 -0.00002 1.97045 A29 1.33554 0.00000 0.00000 -0.00022 -0.00022 1.33532 A30 2.27180 0.00032 0.00000 -0.00015 -0.00015 2.27165 A31 0.91210 0.00098 0.00000 -0.00004 -0.00004 0.91205 A32 1.18130 0.00089 0.00000 -0.00009 -0.00009 1.18121 A33 2.11928 -0.00068 0.00000 0.00029 0.00029 2.11957 D1 -0.01694 0.00000 0.00000 0.00009 0.00009 -0.01685 D2 -3.13918 0.00003 0.00000 0.00011 0.00011 -3.13907 D3 3.12426 -0.00001 0.00000 0.00011 0.00011 3.12437 D4 0.00202 0.00001 0.00000 0.00013 0.00013 0.00215 D5 0.00299 -0.00002 0.00000 -0.00013 -0.00013 0.00286 D6 -3.13762 -0.00001 0.00000 -0.00019 -0.00019 -3.13781 D7 -3.13823 -0.00001 0.00000 -0.00015 -0.00015 -3.13837 D8 0.00435 0.00000 0.00000 -0.00021 -0.00021 0.00414 D9 0.01404 0.00004 0.00000 0.00010 0.00010 0.01414 D10 3.04937 0.00005 0.00000 0.00013 0.00013 3.04950 D11 3.13713 0.00002 0.00000 0.00009 0.00009 3.13722 D12 -0.11073 0.00002 0.00000 0.00011 0.00011 -0.11061 D13 0.00191 -0.00007 0.00000 -0.00025 -0.00025 0.00166 D14 3.03398 -0.00007 0.00000 -0.00022 -0.00022 3.03376 D15 -3.03180 -0.00005 0.00000 -0.00027 -0.00027 -3.03208 D16 0.00027 -0.00005 0.00000 -0.00024 -0.00024 0.00003 D17 2.83791 0.00003 0.00000 0.00013 0.00013 2.83804 D18 -1.81818 0.00002 0.00000 0.00007 0.00007 -1.81811 D19 0.04055 -0.00030 0.00000 0.00015 0.00015 0.04070 D20 -0.41479 0.00001 0.00000 0.00015 0.00015 -0.41464 D21 1.21231 0.00001 0.00000 0.00009 0.00009 1.21239 D22 3.07104 -0.00032 0.00000 0.00017 0.00017 3.07121 D23 -0.01553 0.00005 0.00000 0.00022 0.00022 -0.01530 D24 3.13311 0.00003 0.00000 0.00027 0.00027 3.13337 D25 -3.04866 0.00003 0.00000 0.00019 0.00019 -3.04848 D26 0.09997 0.00001 0.00000 0.00023 0.00023 0.10020 D27 -2.94358 -0.00010 0.00000 0.00000 0.00000 -2.94357 D28 -1.06188 -0.00015 0.00000 0.00028 0.00028 -1.06160 D29 0.28001 0.00000 0.00000 -0.00002 -0.00002 0.27999 D30 0.08565 -0.00009 0.00000 0.00004 0.00004 0.08568 D31 1.96734 -0.00015 0.00000 0.00031 0.00031 1.96766 D32 -2.97395 0.00001 0.00000 0.00001 0.00001 -2.97394 D33 0.01350 0.00000 0.00000 -0.00003 -0.00003 0.01347 D34 -3.12912 -0.00002 0.00000 0.00003 0.00003 -3.12909 D35 -3.13546 0.00002 0.00000 -0.00008 -0.00008 -3.13554 D36 0.00511 0.00001 0.00000 -0.00001 -0.00001 0.00509 D37 -0.14244 -0.00006 0.00000 0.00026 0.00026 -0.14218 D38 1.94422 -0.00002 0.00000 0.00028 0.00028 1.94450 D39 0.92138 -0.00027 0.00000 -0.00008 -0.00008 0.92130 D40 3.09845 -0.00014 0.00000 -0.00003 -0.00003 3.09843 D41 -1.24856 -0.00011 0.00000 -0.00012 -0.00012 -1.24868 D42 -1.86504 0.00024 0.00000 0.00032 0.00032 -1.86473 D43 -2.14696 0.00040 0.00000 0.00026 0.00026 -2.14670 D44 1.89935 -0.00068 0.00000 -0.00018 -0.00018 1.89917 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.166314D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3517 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4518 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4649 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4692 -DE/DX = 0.0002 ! ! R7 R(3,10) 1.3637 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4641 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3595 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3513 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0907 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0879 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0852 -DE/DX = 0.0 ! ! R14 R(10,15) 2.3769 -DE/DX = 0.0035 ! ! R15 R(10,16) 2.965 -DE/DX = 0.0009 ! ! R16 R(10,18) 1.083 -DE/DX = -0.0002 ! ! R17 R(11,14) 1.083 -DE/DX = 0.0 ! ! R18 R(11,17) 2.2 -DE/DX = 0.0042 ! ! R19 R(11,19) 1.083 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4246 -DE/DX = -0.0004 ! ! R21 R(15,17) 1.4414 -DE/DX = -0.0002 ! ! R22 R(16,18) 3.0349 -DE/DX = 0.0004 ! ! A1 A(2,1,6) 120.8594 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6486 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.492 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7445 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4307 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.8161 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.3993 -DE/DX = -0.0001 ! ! A8 A(2,3,10) 120.4422 -DE/DX = -0.0001 ! ! A9 A(4,3,10) 121.8668 -DE/DX = 0.0002 ! ! A10 A(3,4,5) 117.8377 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.3959 -DE/DX = 0.0001 ! ! A12 A(5,4,11) 120.4653 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 121.8453 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.7442 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3026 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7389 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.9585 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.321 -DE/DX = 0.0 ! ! A20 A(3,10,16) 125.7877 -DE/DX = -0.0001 ! ! A21 A(3,10,18) 122.2573 -DE/DX = 0.0001 ! ! A22 A(7,10,16) 73.5549 -DE/DX = 0.0 ! ! A23 A(7,10,18) 111.8386 -DE/DX = -0.0001 ! ! A24 A(4,11,14) 122.5012 -DE/DX = 0.0001 ! ! A25 A(4,11,17) 94.727 -DE/DX = 0.0002 ! ! A26 A(4,11,19) 124.4542 -DE/DX = -0.0001 ! ! A27 A(14,11,17) 102.2893 -DE/DX = -0.0002 ! ! A28 A(14,11,19) 112.8992 -DE/DX = 0.0 ! ! A29 A(17,11,19) 76.5209 -DE/DX = 0.0 ! ! A30 A(16,15,17) 130.1647 -DE/DX = 0.0003 ! ! A31 A(10,16,15) 52.2593 -DE/DX = 0.001 ! ! A32 A(15,16,18) 67.6833 -DE/DX = 0.0009 ! ! A33 A(11,17,15) 121.4259 -DE/DX = -0.0007 ! ! D1 D(6,1,2,3) -0.9707 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8618 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.0071 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1159 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1716 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7721 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.8071 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2492 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.8046 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.7161 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.7444 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.3441 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1093 -DE/DX = -0.0001 ! ! D14 D(2,3,4,11) 173.8343 -DE/DX = -0.0001 ! ! D15 D(10,3,4,5) -173.7096 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0153 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 162.6002 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -104.174 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 2.3233 -DE/DX = -0.0003 ! ! D20 D(4,3,10,7) -23.7658 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 69.46 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 175.9574 -DE/DX = -0.0003 ! ! D23 D(3,4,5,6) -0.8896 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5138 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -174.6756 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 5.7278 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -168.6545 -DE/DX = -0.0001 ! ! D28 D(3,4,11,17) -60.8412 -DE/DX = -0.0002 ! ! D29 D(3,4,11,19) 16.0436 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 4.9071 -DE/DX = -0.0001 ! ! D31 D(5,4,11,17) 112.7205 -DE/DX = -0.0001 ! ! D32 D(5,4,11,19) -170.3948 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7734 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.2853 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6487 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.2925 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -8.1612 -DE/DX = -0.0001 ! ! D38 D(7,10,16,15) 111.3957 -DE/DX = 0.0 ! ! D39 D(4,11,17,15) 52.7914 -DE/DX = -0.0003 ! ! D40 D(14,11,17,15) 177.5282 -DE/DX = -0.0001 ! ! D41 D(19,11,17,15) -71.5372 -DE/DX = -0.0001 ! ! D42 D(17,15,16,10) -106.859 -DE/DX = 0.0002 ! ! D43 D(17,15,16,18) -123.012 -DE/DX = 0.0004 ! ! D44 D(16,15,17,11) 108.8247 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|EJR15|14-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex ercise3_exo_ts_pm6opt||0,1|C,2.6464785753,-1.0753174994,-0.3150394622| C,1.5437188445,-1.3387183086,0.4209123766|C,0.5533448446,-0.3025730254 ,0.7233283043|C,0.7927762539,1.0409561059,0.1791886052|C,1.9981582688, 1.2477919883,-0.6256362446|C,2.8817599787,0.2515006537,-0.855337525|H, -1.2325123522,0.1164271735,1.8626654288|H,3.3904831786,-1.8436765189,- 0.5257570878|H,1.3589970633,-2.3303543873,0.8326997651|C,-0.601332031, -0.6198401966,1.3757123743|C,-0.1310836009,2.0304492909,0.3036664144|H ,2.1540912474,2.2497369772,-1.0274852978|H,3.7838075233,0.4060752109,- 1.4435781959|H,-0.0585137039,2.9657729743,-0.2374618843|S,-2.084730577 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:16:42 2017.