Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7416. 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 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise to berry TS\optimise to berry.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.75518 -1.08365 -0.46956 C -1.61317 -1.54658 0.09537 C -0.60409 -0.63866 0.6323 C -0.86068 0.78842 0.52739 C -2.08869 1.22468 -0.11877 C -3.00186 0.33625 -0.58351 H 0.83393 -2.17841 1.06349 H -3.51626 -1.76316 -0.85329 H -1.41798 -2.6141 0.18603 C 0.6003 -1.12314 1.08296 C 0.11092 1.70444 0.87393 H -2.25205 2.29958 -0.20375 H -3.92987 0.65849 -1.04963 H 0.8936 1.50147 1.59729 O 3.25642 -0.64082 -0.17807 O 1.44151 1.19548 -0.5056 S 1.98867 -0.15486 -0.61847 H 1.23195 -0.58602 1.7796 H 0.02936 2.75207 0.6045 Add virtual bond connecting atoms O16 and C11 Dist= 3.75D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3556 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4457 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4538 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3742 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4546 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3796 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3562 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.081 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.083 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0849 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.9831 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0848 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4273 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4614 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7979 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4678 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7342 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5501 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3629 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0762 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5163 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4783 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.631 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3908 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6225 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4649 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6151 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1739 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2067 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1004 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0664 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.833 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8491 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 123.1825 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.6964 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.4588 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.3189 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 121.7292 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 86.0868 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.6109 calculate D2E/DX2 analytically ! ! A27 A(16,11,19) 97.2114 calculate D2E/DX2 analytically ! ! A28 A(11,16,17) 122.8275 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.5594 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2247 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9917 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8413 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0742 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.232 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6403 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8316 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2961 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6308 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.7204 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4484 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.4619 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8805 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.633 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1245 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.372 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.5546 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -158.412 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.3551 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 28.7875 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.885 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.8574 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 173.651 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -7.0914 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -26.9543 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 63.1835 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.3756 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 161.4645 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -108.3976 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -5.2055 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3467 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.786 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4255 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4419 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,17) -58.2706 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,17) 64.9853 calculate D2E/DX2 analytically ! ! D37 D(19,11,16,17) 178.314 calculate D2E/DX2 analytically ! ! D38 D(11,16,17,15) -101.4799 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755178 -1.083645 -0.469555 2 6 0 -1.613173 -1.546577 0.095374 3 6 0 -0.604092 -0.638663 0.632303 4 6 0 -0.860681 0.788416 0.527388 5 6 0 -2.088690 1.224678 -0.118765 6 6 0 -3.001863 0.336251 -0.583505 7 1 0 0.833930 -2.178409 1.063492 8 1 0 -3.516259 -1.763155 -0.853292 9 1 0 -1.417978 -2.614102 0.186032 10 6 0 0.600295 -1.123135 1.082957 11 6 0 0.110920 1.704444 0.873926 12 1 0 -2.252051 2.299577 -0.203751 13 1 0 -3.929870 0.658488 -1.049630 14 1 0 0.893597 1.501470 1.597289 15 8 0 3.256415 -0.640820 -0.178072 16 8 0 1.441508 1.195483 -0.505602 17 16 0 1.988670 -0.154864 -0.618474 18 1 0 1.231945 -0.586024 1.779601 19 1 0 0.029355 2.752065 0.604496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355591 0.000000 3 C 2.457493 1.459741 0.000000 4 C 2.843875 2.490998 1.453754 0.000000 5 C 2.428089 2.819898 2.498034 1.454594 0.000000 6 C 1.445663 2.436058 2.859712 2.454220 1.356160 7 H 4.053448 2.706433 2.150500 3.458492 4.639013 8 H 1.090061 2.137431 3.457194 3.933051 3.391847 9 H 2.135462 1.089004 2.182642 3.464712 3.908835 10 C 3.697439 2.460501 1.374173 2.469238 3.766564 11 C 4.218163 3.761353 2.461661 1.379567 2.460466 12 H 3.430740 3.910312 3.471024 2.180386 1.090558 13 H 2.179774 3.397121 3.946175 3.453084 2.139398 14 H 4.926279 4.222586 2.784679 2.175000 3.451882 15 O 6.034924 4.960651 3.944645 4.414846 5.661603 16 O 4.775761 4.148631 2.973785 2.555943 3.551449 17 S 4.836208 3.926795 2.919061 3.212721 4.333325 18 H 4.604724 3.442961 2.165663 2.799322 4.231909 19 H 4.860029 4.629841 3.449502 2.157319 2.709637 6 7 8 9 10 6 C 0.000000 7 H 4.873338 0.000000 8 H 2.178278 4.771859 0.000000 9 H 3.435908 2.455780 2.491403 0.000000 10 C 4.228764 1.081003 4.593985 2.664748 0.000000 11 C 3.699388 3.954140 5.306972 4.632555 2.877218 12 H 2.135669 5.584044 4.304174 4.999185 4.637505 13 H 1.087339 5.933554 2.464544 4.306542 5.314556 14 H 4.613914 3.718872 6.009156 4.926759 2.690560 15 O 6.347053 3.126355 6.898164 5.086882 2.979563 16 O 4.526356 3.770193 5.783933 4.813310 2.933794 17 S 5.014762 2.873529 5.739859 4.277889 2.400000 18 H 4.935584 1.790787 5.555466 3.697926 1.082951 19 H 4.054107 5.016731 5.923153 5.573655 3.946147 11 12 13 14 15 11 C 0.000000 12 H 2.664433 0.000000 13 H 4.595876 2.494747 0.000000 14 H 1.084913 3.711579 5.566205 0.000000 15 O 4.062155 6.244181 7.354625 3.650236 0.000000 16 O 1.983079 3.866848 5.425498 2.194535 2.602532 17 S 3.034836 4.917315 5.989704 2.975270 1.427335 18 H 2.706139 4.939495 6.016452 2.122581 2.816729 19 H 1.084783 2.462280 4.774375 1.815638 4.747420 16 17 18 19 16 O 0.000000 17 S 1.461357 0.000000 18 H 2.905140 2.551332 0.000000 19 H 2.376855 3.712790 3.737637 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 -2.755178 -1.083645 -0.469555 2 6 0 -1.613173 -1.546577 0.095374 3 6 0 -0.604092 -0.638663 0.632303 4 6 0 -0.860681 0.788416 0.527388 5 6 0 -2.088690 1.224678 -0.118765 6 6 0 -3.001863 0.336251 -0.583505 7 1 0 0.833930 -2.178409 1.063492 8 1 0 -3.516259 -1.763155 -0.853292 9 1 0 -1.417978 -2.614102 0.186032 10 6 0 0.600295 -1.123135 1.082957 11 6 0 0.110920 1.704444 0.873926 12 1 0 -2.252051 2.299577 -0.203751 13 1 0 -3.929870 0.658488 -1.049630 14 1 0 0.893597 1.501470 1.597289 15 8 0 3.256415 -0.640820 -0.178072 16 8 0 1.441508 1.195483 -0.505602 17 16 0 1.988670 -0.154864 -0.618474 18 1 0 1.231945 -0.586024 1.779601 19 1 0 0.029355 2.752065 0.604496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0244460 0.6904045 0.5921941 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 337.5551860825 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) = -0.361506517885E-02 A.U. after 22 cycles NFock= 21 Conv=0.69D-08 -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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.58D-04 Max=5.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.92D-05 Max=2.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.76D-06 Max=8.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.56D-06 Max=2.72D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.34D-07 Max=6.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.74D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.63D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17005 -1.10103 -1.08202 -1.01617 -0.98977 Alpha occ. eigenvalues -- -0.90359 -0.84767 -0.77494 -0.75168 -0.71709 Alpha occ. eigenvalues -- -0.63525 -0.61198 -0.59136 -0.56718 -0.54751 Alpha occ. eigenvalues -- -0.54125 -0.52903 -0.51785 -0.51264 -0.49648 Alpha occ. eigenvalues -- -0.48055 -0.45694 -0.44837 -0.43504 -0.42991 Alpha occ. eigenvalues -- -0.39874 -0.37684 -0.34544 -0.30947 Alpha virt. eigenvalues -- -0.03477 -0.01841 0.02009 0.03114 0.04178 Alpha virt. eigenvalues -- 0.08888 0.09958 0.14149 0.14272 0.16004 Alpha virt. eigenvalues -- 0.16842 0.18073 0.18629 0.19131 0.20413 Alpha virt. eigenvalues -- 0.20627 0.20874 0.21164 0.21466 0.22178 Alpha virt. eigenvalues -- 0.22374 0.22513 0.23784 0.27251 0.28218 Alpha virt. eigenvalues -- 0.28775 0.29372 0.32450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.053947 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.262121 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.790157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169396 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.061817 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.228018 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 O 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 S 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 0.824944 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859825 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839990 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.552117 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.057752 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858836 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 O 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 S 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 0.845999 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856483 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.625066 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.627188 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808765 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823971 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.853608 Mulliken charges: 1 1 C -0.053947 2 C -0.262121 3 C 0.209843 4 C -0.169396 5 C -0.061817 6 C -0.228018 7 H 0.175056 8 H 0.140175 9 H 0.160010 10 C -0.552117 11 C -0.057752 12 H 0.141164 13 H 0.154001 14 H 0.143517 15 O -0.625066 16 O -0.627188 17 S 1.191235 18 H 0.176029 19 H 0.146392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086228 2 C -0.102111 3 C 0.209843 4 C -0.169396 5 C 0.079347 6 C -0.074017 10 C -0.201032 11 C 0.232157 15 O -0.625066 16 O -0.627188 17 S 1.191235 APT charges: 1 1 C -0.053947 2 C -0.262121 3 C 0.209843 4 C -0.169396 5 C -0.061817 6 C -0.228018 7 H 0.175056 8 H 0.140175 9 H 0.160010 10 C -0.552117 11 C -0.057752 12 H 0.141164 13 H 0.154001 14 H 0.143517 15 O -0.625066 16 O -0.627188 17 S 1.191235 18 H 0.176029 19 H 0.146392 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086228 2 C -0.102111 3 C 0.209843 4 C -0.169396 5 C 0.079347 6 C -0.074017 10 C -0.201032 11 C 0.232157 15 O -0.625066 16 O -0.627188 17 S 1.191235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4589 Y= 0.7489 Z= -0.5412 Tot= 2.6268 N-N= 3.375551860825D+02 E-N=-6.036328157315D+02 KE=-3.431310846065D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.681 -15.582 107.090 16.350 -1.775 39.107 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001674 0.000014300 0.000006073 2 6 -0.000017971 -0.000022774 -0.000009603 3 6 -0.000008497 0.000009684 -0.000002506 4 6 -0.000003255 0.000084385 0.000012226 5 6 -0.000016653 0.000013875 0.000003619 6 6 0.000010966 -0.000015427 -0.000008674 7 1 -0.000004165 -0.000025439 0.000002510 8 1 -0.000001734 -0.000006154 -0.000001566 9 1 0.000000310 0.000003256 -0.000011523 10 6 0.003546757 0.002406688 -0.004260542 11 6 0.001523568 -0.000608471 -0.001640868 12 1 0.000008158 -0.000010219 -0.000004350 13 1 -0.000008120 0.000003822 0.000008018 14 1 0.000009540 -0.000007850 0.000025513 15 8 -0.000013146 -0.000004808 -0.000000708 16 8 -0.001531570 0.000587215 0.001587358 17 16 -0.003477051 -0.002432988 0.004274829 18 1 -0.000001112 0.000024511 0.000008983 19 1 -0.000017698 -0.000013608 0.000011212 ------------------------------------------------------------------- Cartesian Forces: Max 0.004274829 RMS 0.001209716 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016521733 RMS 0.003334434 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10042 0.00740 0.00876 0.00954 0.01130 Eigenvalues --- 0.01614 0.01983 0.02265 0.02294 0.02429 Eigenvalues --- 0.02588 0.02807 0.03044 0.03268 0.04468 Eigenvalues --- 0.04994 0.06453 0.07087 0.07857 0.08506 Eigenvalues --- 0.10260 0.10723 0.10944 0.11024 0.11196 Eigenvalues --- 0.11221 0.14225 0.14866 0.15058 0.16499 Eigenvalues --- 0.20161 0.23288 0.25769 0.26254 0.26367 Eigenvalues --- 0.26625 0.27396 0.27496 0.27974 0.28066 Eigenvalues --- 0.29280 0.40663 0.41609 0.42338 0.45543 Eigenvalues --- 0.49582 0.61486 0.63559 0.66609 0.70651 Eigenvalues --- 0.84985 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R19 D25 1 0.69991 -0.29543 -0.24821 -0.23124 0.17469 R7 A29 R9 D26 R6 1 -0.16959 0.16297 -0.15061 0.14519 0.14351 RFO step: Lambda0=1.888793676D-03 Lambda=-2.19358926D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03219782 RMS(Int)= 0.00055316 Iteration 2 RMS(Cart)= 0.00079287 RMS(Int)= 0.00025473 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00025473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56170 0.00045 0.00000 -0.00251 -0.00251 2.55919 R2 2.73191 0.00075 0.00000 0.00437 0.00436 2.73627 R3 2.05992 0.00001 0.00000 0.00020 0.00020 2.06012 R4 2.75851 -0.00025 0.00000 0.00252 0.00252 2.76104 R5 2.05792 0.00000 0.00000 0.00050 0.00050 2.05842 R6 2.74720 -0.00279 0.00000 0.01011 0.01011 2.75731 R7 2.59681 0.00086 0.00000 -0.00357 -0.00357 2.59324 R8 2.74878 -0.00043 0.00000 0.00811 0.00812 2.75690 R9 2.60700 -0.00305 0.00000 -0.01743 -0.01743 2.58957 R10 2.56277 0.00032 0.00000 -0.00386 -0.00386 2.55891 R11 2.06086 -0.00001 0.00000 0.00016 0.00016 2.06102 R12 2.05477 0.00000 0.00000 0.00065 0.00065 2.05542 R13 2.04280 0.00002 0.00000 0.00299 0.00299 2.04579 R14 2.04648 0.00002 0.00000 0.00424 0.00424 2.05072 R15 2.05019 0.00003 0.00000 -0.00239 -0.00239 2.04779 R16 3.74748 -0.00697 0.00000 0.16977 0.16977 3.91725 R17 2.04994 -0.00001 0.00000 -0.00236 -0.00236 2.04758 R18 2.69727 -0.00001 0.00000 0.00164 0.00164 2.69891 R19 2.76156 0.00062 0.00000 -0.01446 -0.01446 2.74711 A1 2.10832 0.00014 0.00000 0.00036 0.00035 2.10867 A2 2.12001 -0.00007 0.00000 0.00114 0.00114 2.12115 A3 2.05485 -0.00007 0.00000 -0.00149 -0.00149 2.05336 A4 2.12145 -0.00086 0.00000 0.00117 0.00116 2.12261 A5 2.11818 0.00045 0.00000 0.00022 0.00022 2.11840 A6 2.04337 0.00042 0.00000 -0.00137 -0.00137 2.04200 A7 2.05105 0.00043 0.00000 -0.00002 -0.00002 2.05103 A8 2.10274 0.00310 0.00000 -0.00027 -0.00028 2.10247 A9 2.12286 -0.00375 0.00000 -0.00005 -0.00005 2.12281 A10 2.06631 0.00145 0.00000 -0.00419 -0.00419 2.06212 A11 2.10526 -0.00809 0.00000 0.00517 0.00516 2.11042 A12 2.10251 0.00644 0.00000 -0.00024 -0.00025 2.10226 A13 2.12258 -0.00121 0.00000 0.00139 0.00139 2.12397 A14 2.04507 0.00060 0.00000 -0.00318 -0.00318 2.04189 A15 2.11546 0.00061 0.00000 0.00180 0.00180 2.11726 A16 2.09615 0.00001 0.00000 0.00135 0.00135 2.09749 A17 2.06065 0.00000 0.00000 -0.00219 -0.00219 2.05845 A18 2.12639 -0.00001 0.00000 0.00085 0.00085 2.12724 A19 2.12667 0.00000 0.00000 -0.00051 -0.00056 2.12611 A20 2.14994 -0.00002 0.00000 -0.00363 -0.00368 2.14626 A21 1.94947 0.00002 0.00000 -0.00157 -0.00162 1.94785 A22 2.15476 -0.00067 0.00000 0.01066 0.00907 2.16383 A23 1.69854 -0.01283 0.00000 -0.02922 -0.02894 1.66960 A24 2.12458 0.00179 0.00000 0.00690 0.00634 2.13091 A25 1.50250 0.00026 0.00000 -0.06216 -0.06193 1.44057 A26 1.98288 -0.00033 0.00000 -0.00288 -0.00334 1.97954 A27 1.69666 0.00993 0.00000 0.02519 0.02527 1.72193 A28 2.14374 -0.01652 0.00000 -0.01428 -0.01428 2.12946 A29 2.24379 0.00002 0.00000 0.00213 0.00213 2.24592 D1 0.02137 0.00065 0.00000 -0.00083 -0.00083 0.02054 D2 3.14145 0.00124 0.00000 0.00018 0.00018 -3.14156 D3 -3.12137 -0.00012 0.00000 -0.00077 -0.00077 -3.12214 D4 -0.00130 0.00047 0.00000 0.00024 0.00024 -0.00105 D5 -0.00405 -0.00049 0.00000 -0.00104 -0.00104 -0.00509 D6 3.13531 -0.00062 0.00000 -0.00080 -0.00081 3.13451 D7 3.13865 0.00025 0.00000 -0.00110 -0.00110 3.13756 D8 -0.00517 0.00012 0.00000 -0.00086 -0.00086 -0.00603 D9 -0.01101 0.00035 0.00000 0.00156 0.00156 -0.00945 D10 -3.03199 0.00255 0.00000 0.00468 0.00467 -3.02732 D11 -3.13197 -0.00021 0.00000 0.00057 0.00057 -3.13140 D12 0.13024 0.00198 0.00000 0.00369 0.00369 0.13392 D13 -0.01537 -0.00149 0.00000 -0.00041 -0.00041 -0.01578 D14 -3.01301 -0.00043 0.00000 -0.00616 -0.00616 -3.01918 D15 3.00414 -0.00321 0.00000 -0.00358 -0.00359 3.00055 D16 0.00649 -0.00214 0.00000 -0.00934 -0.00934 -0.00285 D17 -0.00968 -0.00099 0.00000 -0.02273 -0.02273 -0.03240 D18 -2.76481 -0.00099 0.00000 -0.00381 -0.00381 -2.76862 D19 -3.02562 0.00098 0.00000 -0.01949 -0.01948 -3.04510 D20 0.50244 0.00098 0.00000 -0.00056 -0.00057 0.50187 D21 0.03290 0.00170 0.00000 -0.00142 -0.00142 0.03148 D22 -3.12165 0.00113 0.00000 -0.00040 -0.00040 -3.12205 D23 3.03078 -0.00061 0.00000 0.00478 0.00477 3.03555 D24 -0.12377 -0.00118 0.00000 0.00580 0.00579 -0.11798 D25 -0.47044 -0.00062 0.00000 0.06651 0.06665 -0.40379 D26 1.10276 -0.00887 0.00000 -0.02637 -0.02643 1.07633 D27 2.90380 -0.00491 0.00000 -0.01348 -0.01354 2.89026 D28 2.81809 0.00091 0.00000 0.06095 0.06108 2.87917 D29 -1.89189 -0.00734 0.00000 -0.03193 -0.03201 -1.92390 D30 -0.09085 -0.00337 0.00000 -0.01904 -0.01911 -0.10997 D31 -0.02350 -0.00069 0.00000 0.00211 0.00211 -0.02139 D32 3.12040 -0.00055 0.00000 0.00187 0.00187 3.12228 D33 3.13157 -0.00010 0.00000 0.00109 0.00108 3.13265 D34 -0.00771 0.00004 0.00000 0.00085 0.00084 -0.00687 D35 -1.01701 0.00103 0.00000 0.01632 0.01531 -1.00170 D36 1.13421 0.00036 0.00000 0.02024 0.02137 1.15558 D37 3.11217 -0.00014 0.00000 0.01011 0.00999 3.12215 D38 -1.77116 0.00001 0.00000 -0.03491 -0.03491 -1.80607 Item Value Threshold Converged? Maximum Force 0.016522 0.000450 NO RMS Force 0.003334 0.000300 NO Maximum Displacement 0.148176 0.001800 NO RMS Displacement 0.032539 0.001200 NO Predicted change in Energy=-1.684111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742733 -1.083580 -0.477794 2 6 0 -1.597726 -1.538717 0.084202 3 6 0 -0.596785 -0.625212 0.630435 4 6 0 -0.868479 0.805441 0.538777 5 6 0 -2.105590 1.231128 -0.106748 6 6 0 -3.005303 0.336700 -0.580193 7 1 0 0.848820 -2.157548 1.059121 8 1 0 -3.496787 -1.766930 -0.868813 9 1 0 -1.390907 -2.605047 0.165874 10 6 0 0.611960 -1.101279 1.072545 11 6 0 0.080586 1.726733 0.897020 12 1 0 -2.280705 2.305010 -0.181687 13 1 0 -3.936711 0.650496 -1.046092 14 1 0 0.899277 1.520073 1.576229 15 8 0 3.240960 -0.719232 -0.172674 16 8 0 1.472632 1.150494 -0.526758 17 16 0 1.978020 -0.210359 -0.603718 18 1 0 1.239332 -0.559995 1.773305 19 1 0 -0.003061 2.773303 0.629180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354263 0.000000 3 C 2.458325 1.461077 0.000000 4 C 2.848621 2.496701 1.459105 0.000000 5 C 2.429299 2.822486 2.503184 1.458889 0.000000 6 C 1.447972 2.437187 2.862141 2.457200 1.354118 7 H 4.051514 2.705367 2.149791 3.463983 4.644450 8 H 1.090166 2.136996 3.458508 3.937818 3.391831 9 H 2.134620 1.089269 2.183162 3.470363 3.911692 10 C 3.695649 2.459855 1.372285 2.472284 3.770402 11 C 4.214154 3.760394 2.462020 1.370343 2.456123 12 H 3.432738 3.912977 3.475821 2.182237 1.090644 13 H 2.180726 3.397214 3.948832 3.456858 2.138341 14 H 4.925673 4.221063 2.781183 2.170707 3.456173 15 O 6.002534 4.914308 3.922003 4.440526 5.691559 16 O 4.771036 4.127012 2.962215 2.595232 3.603691 17 S 4.802486 3.876045 2.885283 3.231052 4.358983 18 H 4.604175 3.443816 2.163731 2.798454 4.234528 19 H 4.858677 4.629630 3.449987 2.151651 2.709340 6 7 8 9 10 6 C 0.000000 7 H 4.874719 0.000000 8 H 2.179476 4.770096 0.000000 9 H 3.437553 2.452452 2.491536 0.000000 10 C 4.228938 1.082583 4.592795 2.663615 0.000000 11 C 3.692839 3.962839 5.302966 4.632945 2.882849 12 H 2.134969 5.589987 4.304845 5.002120 4.641488 13 H 1.087681 5.934504 2.463516 4.306802 5.314860 14 H 4.614789 3.714141 6.008994 4.924496 2.684723 15 O 6.347981 3.050968 6.854160 5.012495 2.933968 16 O 4.551595 3.721195 5.772650 4.773226 2.892924 17 S 5.013316 2.798512 5.697956 4.204339 2.338742 18 H 4.935579 1.792968 5.555925 3.699220 1.085195 19 H 4.051306 5.022334 5.921471 5.573816 3.948064 11 12 13 14 15 11 C 0.000000 12 H 2.659645 0.000000 13 H 4.590495 2.495389 0.000000 14 H 1.083646 3.717349 5.569516 0.000000 15 O 4.137022 6.295625 7.359209 3.681932 0.000000 16 O 2.072918 3.942020 5.457169 2.210855 2.597736 17 S 3.099160 4.964064 5.993396 2.985004 1.428204 18 H 2.709187 4.941752 6.017118 2.116876 2.796195 19 H 1.083534 2.462614 4.773515 1.811546 4.833678 16 17 18 19 16 O 0.000000 17 S 1.453706 0.000000 18 H 2.875847 2.513592 0.000000 19 H 2.479390 3.787738 3.736769 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 -2.718629 -1.139050 -0.448927 2 6 0 -1.563924 -1.555188 0.123361 3 6 0 -0.582140 -0.606897 0.644504 4 6 0 -0.884016 0.814845 0.516026 5 6 0 -2.130236 1.197436 -0.138891 6 6 0 -3.011172 0.272238 -0.587884 7 1 0 0.895742 -2.096761 1.111162 8 1 0 -3.458341 -1.848076 -0.821177 9 1 0 -1.334601 -2.614439 0.232467 10 6 0 0.636656 -1.045727 1.097416 11 6 0 0.045622 1.764937 0.849100 12 1 0 -2.328017 2.265078 -0.241499 13 1 0 -3.949283 0.554115 -1.060687 14 1 0 0.868914 1.593308 1.532489 15 8 0 3.256232 -0.640860 -0.160388 16 8 0 1.448628 1.181343 -0.560857 17 16 0 1.982568 -0.170097 -0.603026 18 1 0 1.252904 -0.473305 1.783142 19 1 0 -0.060256 2.802195 0.554259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0179637 0.6917305 0.5925904 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 337.4685338107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise to berry TS\optimise to berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.015723 0.000109 -0.006480 Ang= 1.95 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) = -0.372203230114E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 -0.000170630 0.000244925 -0.000086273 2 6 0.000259886 0.000061998 0.000198738 3 6 -0.000822690 0.000281612 -0.000067595 4 6 -0.001009073 -0.000982998 -0.000552061 5 6 0.000298287 0.000043755 0.000274463 6 6 -0.000112667 -0.000319986 -0.000056585 7 1 -0.000108144 -0.000117562 0.000175401 8 1 0.000004446 -0.000002024 -0.000001142 9 1 -0.000005982 0.000002447 -0.000000883 10 6 0.000738244 0.000060949 -0.000239115 11 6 0.001284300 0.000202759 -0.000596666 12 1 0.000000130 -0.000003416 -0.000007226 13 1 0.000010093 0.000001702 -0.000007726 14 1 0.000118131 0.000026420 0.000133225 15 8 0.000139649 -0.000009624 0.000028807 16 8 -0.000455703 0.001269136 0.000459920 17 16 0.000152585 -0.000986129 -0.000247334 18 1 -0.000148152 -0.000046718 0.000313971 19 1 -0.000172709 0.000272755 0.000278081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284300 RMS 0.000412413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001274359 RMS 0.000238749 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.09865 0.00738 0.00872 0.00948 0.01130 Eigenvalues --- 0.01629 0.01943 0.02273 0.02293 0.02506 Eigenvalues --- 0.02597 0.02786 0.03046 0.03255 0.04468 Eigenvalues --- 0.04989 0.06450 0.07094 0.07850 0.08509 Eigenvalues --- 0.10262 0.10727 0.10945 0.11070 0.11208 Eigenvalues --- 0.11236 0.14224 0.14866 0.15057 0.16499 Eigenvalues --- 0.20174 0.23259 0.25765 0.26254 0.26365 Eigenvalues --- 0.26623 0.27395 0.27495 0.27974 0.28066 Eigenvalues --- 0.29271 0.40662 0.41615 0.42332 0.45542 Eigenvalues --- 0.49623 0.61512 0.63559 0.66637 0.70655 Eigenvalues --- 0.85303 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R19 D25 1 -0.69532 0.29976 0.25014 0.22735 -0.17610 R7 A29 D26 R9 R6 1 0.16899 -0.16383 -0.15158 0.14643 -0.14241 RFO step: Lambda0=6.845061429D-06 Lambda=-2.29962580D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00523559 RMS(Int)= 0.00001793 Iteration 2 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 0.00015 0.00000 0.00008 0.00008 2.55926 R2 2.73627 -0.00022 0.00000 -0.00005 -0.00005 2.73622 R3 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76104 -0.00019 0.00000 -0.00007 -0.00007 2.76096 R5 2.05842 0.00000 0.00000 -0.00005 -0.00005 2.05837 R6 2.75731 -0.00029 0.00000 0.00018 0.00018 2.75749 R7 2.59324 0.00054 0.00000 -0.00059 -0.00059 2.59266 R8 2.75690 -0.00024 0.00000 -0.00055 -0.00055 2.75635 R9 2.58957 0.00127 0.00000 0.00081 0.00081 2.59038 R10 2.55891 0.00019 0.00000 0.00021 0.00021 2.55913 R11 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06099 R12 2.05542 0.00000 0.00000 -0.00004 -0.00004 2.05538 R13 2.04579 0.00009 0.00000 0.00003 0.00003 2.04582 R14 2.05072 0.00009 0.00000 -0.00021 -0.00021 2.05051 R15 2.04779 0.00017 0.00000 0.00065 0.00065 2.04844 R16 3.91725 -0.00035 0.00000 0.00258 0.00258 3.91983 R17 2.04758 0.00021 0.00000 0.00045 0.00045 2.04803 R18 2.69891 0.00014 0.00000 -0.00055 -0.00055 2.69837 R19 2.74711 0.00105 0.00000 0.00097 0.00097 2.74808 A1 2.10867 -0.00004 0.00000 0.00014 0.00014 2.10881 A2 2.12115 0.00002 0.00000 -0.00011 -0.00011 2.12104 A3 2.05336 0.00002 0.00000 -0.00003 -0.00003 2.05333 A4 2.12261 -0.00001 0.00000 -0.00019 -0.00019 2.12242 A5 2.11840 0.00000 0.00000 0.00005 0.00005 2.11845 A6 2.04200 0.00001 0.00000 0.00014 0.00014 2.04214 A7 2.05103 0.00005 0.00000 -0.00007 -0.00007 2.05096 A8 2.10247 0.00004 0.00000 0.00076 0.00076 2.10323 A9 2.12281 -0.00008 0.00000 -0.00050 -0.00050 2.12231 A10 2.06212 0.00005 0.00000 0.00035 0.00034 2.06246 A11 2.11042 -0.00001 0.00000 -0.00052 -0.00052 2.10990 A12 2.10226 -0.00002 0.00000 0.00074 0.00074 2.10300 A13 2.12397 0.00000 0.00000 -0.00023 -0.00023 2.12374 A14 2.04189 0.00000 0.00000 0.00023 0.00023 2.04212 A15 2.11726 0.00000 0.00000 0.00001 0.00001 2.11727 A16 2.09749 -0.00005 0.00000 0.00005 0.00005 2.09755 A17 2.05845 0.00003 0.00000 0.00003 0.00003 2.05848 A18 2.12724 0.00002 0.00000 -0.00008 -0.00008 2.12716 A19 2.12611 -0.00007 0.00000 0.00006 0.00006 2.12617 A20 2.14626 -0.00012 0.00000 0.00020 0.00020 2.14646 A21 1.94785 0.00004 0.00000 0.00004 0.00004 1.94790 A22 2.16383 -0.00002 0.00000 0.00020 0.00020 2.16403 A23 1.66960 0.00052 0.00000 0.00358 0.00358 1.67317 A24 2.13091 0.00002 0.00000 0.00074 0.00073 2.13164 A25 1.44057 -0.00002 0.00000 -0.00462 -0.00462 1.43595 A26 1.97954 -0.00005 0.00000 -0.00158 -0.00158 1.97797 A27 1.72193 -0.00020 0.00000 0.00508 0.00507 1.72700 A28 2.12946 0.00029 0.00000 -0.00173 -0.00173 2.12773 A29 2.24592 -0.00010 0.00000 0.00045 0.00045 2.24636 D1 0.02054 -0.00004 0.00000 -0.00039 -0.00039 0.02016 D2 -3.14156 -0.00007 0.00000 -0.00028 -0.00028 3.14135 D3 -3.12214 0.00000 0.00000 -0.00017 -0.00017 -3.12231 D4 -0.00105 -0.00003 0.00000 -0.00006 -0.00006 -0.00112 D5 -0.00509 0.00003 0.00000 0.00021 0.00020 -0.00488 D6 3.13451 0.00003 0.00000 0.00023 0.00023 3.13474 D7 3.13756 -0.00001 0.00000 0.00000 0.00000 3.13755 D8 -0.00603 -0.00001 0.00000 0.00002 0.00002 -0.00601 D9 -0.00945 -0.00003 0.00000 -0.00052 -0.00052 -0.00997 D10 -3.02732 -0.00014 0.00000 -0.00221 -0.00221 -3.02953 D11 -3.13140 0.00000 0.00000 -0.00062 -0.00062 -3.13202 D12 0.13392 -0.00010 0.00000 -0.00231 -0.00231 0.13161 D13 -0.01578 0.00010 0.00000 0.00155 0.00155 -0.01423 D14 -3.01918 -0.00002 0.00000 -0.00322 -0.00322 -3.02240 D15 3.00055 0.00022 0.00000 0.00335 0.00335 3.00390 D16 -0.00285 0.00010 0.00000 -0.00141 -0.00141 -0.00426 D17 -0.03240 -0.00013 0.00000 -0.00153 -0.00153 -0.03393 D18 -2.76862 0.00035 0.00000 -0.00247 -0.00247 -2.77109 D19 -3.04510 -0.00025 0.00000 -0.00332 -0.00332 -3.04842 D20 0.50187 0.00023 0.00000 -0.00426 -0.00426 0.49761 D21 0.03148 -0.00011 0.00000 -0.00179 -0.00179 0.02969 D22 -3.12205 -0.00006 0.00000 -0.00100 -0.00100 -3.12305 D23 3.03555 0.00001 0.00000 0.00285 0.00285 3.03840 D24 -0.11798 0.00006 0.00000 0.00364 0.00364 -0.11434 D25 -0.40379 0.00002 0.00000 0.00797 0.00797 -0.39582 D26 1.07633 0.00035 0.00000 0.00479 0.00479 1.08112 D27 2.89026 0.00047 0.00000 0.01352 0.01352 2.90378 D28 2.87917 -0.00010 0.00000 0.00313 0.00313 2.88230 D29 -1.92390 0.00022 0.00000 -0.00005 -0.00005 -1.92395 D30 -0.10997 0.00034 0.00000 0.00868 0.00868 -0.10129 D31 -0.02139 0.00004 0.00000 0.00091 0.00091 -0.02048 D32 3.12228 0.00005 0.00000 0.00089 0.00089 3.12316 D33 3.13265 -0.00001 0.00000 0.00009 0.00009 3.13273 D34 -0.00687 -0.00001 0.00000 0.00006 0.00006 -0.00680 D35 -1.00170 0.00015 0.00000 0.00810 0.00811 -0.99359 D36 1.15558 0.00008 0.00000 0.00783 0.00783 1.16341 D37 3.12215 0.00004 0.00000 0.00532 0.00531 3.12746 D38 -1.80607 -0.00005 0.00000 -0.00965 -0.00965 -1.81572 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.024117 0.001800 NO RMS Displacement 0.005246 0.001200 NO Predicted change in Energy=-8.083651D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743208 -1.084286 -0.477899 2 6 0 -1.598857 -1.539715 0.085289 3 6 0 -0.597586 -0.626192 0.630787 4 6 0 -0.868027 0.804615 0.536380 5 6 0 -2.104802 1.230529 -0.108984 6 6 0 -3.004872 0.336015 -0.581911 7 1 0 0.845140 -2.158379 1.068448 8 1 0 -3.497515 -1.767566 -0.868542 9 1 0 -1.392925 -2.606083 0.168369 10 6 0 0.609602 -1.101746 1.076725 11 6 0 0.080919 1.725488 0.897636 12 1 0 -2.279316 2.304414 -0.185081 13 1 0 -3.935865 0.649901 -1.048525 14 1 0 0.901060 1.516689 1.574986 15 8 0 3.242078 -0.721124 -0.185436 16 8 0 1.479740 1.157624 -0.524855 17 16 0 1.980045 -0.205185 -0.609723 18 1 0 1.237137 -0.557956 1.775226 19 1 0 -0.005952 2.774435 0.639323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354303 0.000000 3 C 2.458196 1.461039 0.000000 4 C 2.848335 2.496694 1.459199 0.000000 5 C 2.429409 2.822760 2.503272 1.458598 0.000000 6 C 1.447943 2.437293 2.862080 2.456882 1.354231 7 H 4.052297 2.706006 2.149559 3.463723 4.644696 8 H 1.090162 2.136963 3.458368 3.937528 3.391925 9 H 2.134665 1.089244 2.183200 3.470420 3.911942 10 C 3.695740 2.460092 1.371975 2.471755 3.770066 11 C 4.214572 3.760732 2.462108 1.370770 2.456755 12 H 3.432816 3.913241 3.475962 2.182118 1.090631 13 H 2.180699 3.397288 3.948748 3.456515 2.138378 14 H 4.925454 4.220235 2.780178 2.171502 3.457289 15 O 6.003422 4.917116 3.926608 4.443181 5.692444 16 O 4.781386 4.138317 2.972001 2.600547 3.609322 17 S 4.806175 3.882338 2.891417 3.231836 4.358668 18 H 4.603992 3.444212 2.163470 2.796972 4.232904 19 H 4.861119 4.632082 3.451719 2.152663 2.710863 6 7 8 9 10 6 C 0.000000 7 H 4.875272 0.000000 8 H 2.179428 4.771092 0.000000 9 H 3.437620 2.453470 2.491505 0.000000 10 C 4.228788 1.082599 4.593015 2.664255 0.000000 11 C 3.693481 3.962024 5.303395 4.633202 2.881810 12 H 2.135065 5.590178 4.304898 5.002360 4.641113 13 H 1.087659 5.935152 2.463472 4.306833 5.314718 14 H 4.615463 3.710233 6.008712 4.923229 2.681308 15 O 6.348159 3.063208 6.854472 5.016124 2.944122 16 O 4.559609 3.733257 5.783418 4.785212 2.902920 17 S 5.014287 2.814114 5.701902 4.212679 2.350753 18 H 4.934563 1.792917 5.556041 3.700546 1.085086 19 H 4.053495 5.024058 5.924056 5.576330 3.949051 11 12 13 14 15 11 C 0.000000 12 H 2.660478 0.000000 13 H 4.591186 2.495417 0.000000 14 H 1.083989 3.719293 5.570456 0.000000 15 O 4.141483 6.296005 7.358499 3.686090 0.000000 16 O 2.074283 3.944753 5.464503 2.207517 2.598217 17 S 3.099404 4.961912 5.993473 2.983624 1.427915 18 H 2.705757 4.939778 6.016015 2.111207 2.809023 19 H 1.083771 2.463483 4.775635 1.811094 4.842402 16 17 18 19 16 O 0.000000 17 S 1.454219 0.000000 18 H 2.879660 2.522765 0.000000 19 H 2.485291 3.792418 3.733681 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 -2.720884 -1.136304 -0.452248 2 6 0 -1.568314 -1.554902 0.122638 3 6 0 -0.585617 -0.608496 0.645378 4 6 0 -0.883972 0.813907 0.514937 5 6 0 -2.128298 1.199128 -0.141392 6 6 0 -3.010249 0.275529 -0.592023 7 1 0 0.886487 -2.100605 1.121952 8 1 0 -3.461312 -1.843849 -0.825877 9 1 0 -1.341589 -2.614601 0.232571 10 6 0 0.630274 -1.048921 1.103580 11 6 0 0.046426 1.762005 0.853289 12 1 0 -2.323765 2.267132 -0.244522 13 1 0 -3.946812 0.559268 -1.066729 14 1 0 0.869914 1.586418 1.535981 15 8 0 3.255877 -0.648556 -0.166761 16 8 0 1.457343 1.186136 -0.553955 17 16 0 1.984341 -0.168297 -0.604355 18 1 0 1.246422 -0.475549 1.788428 19 1 0 -0.060767 2.802224 0.568661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0126227 0.6907275 0.5919499 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 337.3265750295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise to berry TS\optimise to berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000843 0.000340 0.000587 Ang= -0.12 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) = -0.372720645356E-02 A.U. after 15 cycles NFock= 14 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 -0.000008200 0.000010503 -0.000001171 2 6 0.000008651 -0.000002064 0.000002521 3 6 0.000049565 0.000021140 -0.000038814 4 6 -0.000064259 0.000011571 0.000015914 5 6 0.000013337 -0.000011946 0.000013196 6 6 -0.000000900 -0.000015910 -0.000002155 7 1 0.000030822 0.000045128 -0.000050379 8 1 0.000000945 0.000000071 -0.000000078 9 1 0.000001156 -0.000000032 -0.000001244 10 6 0.000074309 0.000064606 -0.000045713 11 6 0.000155238 0.000003154 -0.000088819 12 1 -0.000001000 -0.000000746 -0.000000091 13 1 0.000000004 0.000000651 0.000000287 14 1 -0.000027359 0.000003480 0.000014680 15 8 -0.000033075 0.000000507 0.000004215 16 8 -0.000026152 -0.000011244 0.000117513 17 16 -0.000126595 -0.000104031 0.000118836 18 1 0.000008176 -0.000016455 -0.000049273 19 1 -0.000054663 0.000001616 -0.000009425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155238 RMS 0.000046412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000621200 RMS 0.000142605 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08715 0.00278 0.00766 0.00910 0.01127 Eigenvalues --- 0.01614 0.01681 0.02213 0.02283 0.02416 Eigenvalues --- 0.02640 0.02761 0.03045 0.03245 0.04478 Eigenvalues --- 0.04985 0.06490 0.07093 0.07843 0.08519 Eigenvalues --- 0.10268 0.10731 0.10946 0.11130 0.11215 Eigenvalues --- 0.11379 0.14229 0.14866 0.15055 0.16499 Eigenvalues --- 0.20209 0.23256 0.25763 0.26254 0.26362 Eigenvalues --- 0.26618 0.27396 0.27495 0.27978 0.28066 Eigenvalues --- 0.29184 0.40661 0.41626 0.42335 0.45540 Eigenvalues --- 0.49669 0.61629 0.63559 0.66662 0.70670 Eigenvalues --- 0.86016 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R19 A29 1 -0.70959 0.29598 0.25151 0.23030 -0.16887 R7 R9 A27 R6 D25 1 0.16703 0.14667 0.14493 -0.14246 -0.13908 RFO step: Lambda0=3.157327994D-06 Lambda=-7.00557293D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00550793 RMS(Int)= 0.00002472 Iteration 2 RMS(Cart)= 0.00003767 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55926 0.00002 0.00000 -0.00003 -0.00003 2.55923 R2 2.73622 0.00002 0.00000 0.00006 0.00006 2.73627 R3 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R4 2.76096 -0.00002 0.00000 -0.00004 -0.00004 2.76092 R5 2.05837 0.00000 0.00000 0.00003 0.00003 2.05840 R6 2.75749 -0.00012 0.00000 0.00024 0.00024 2.75772 R7 2.59266 0.00002 0.00000 0.00004 0.00004 2.59269 R8 2.75635 -0.00003 0.00000 0.00022 0.00022 2.75657 R9 2.59038 -0.00011 0.00000 -0.00057 -0.00057 2.58981 R10 2.55913 0.00002 0.00000 -0.00008 -0.00008 2.55904 R11 2.06099 0.00000 0.00000 0.00003 0.00003 2.06102 R12 2.05538 0.00000 0.00000 0.00004 0.00004 2.05542 R13 2.04582 -0.00004 0.00000 0.00004 0.00004 2.04586 R14 2.05051 -0.00004 0.00000 0.00012 0.00012 2.05063 R15 2.04844 -0.00001 0.00000 -0.00016 -0.00016 2.04829 R16 3.91983 -0.00026 0.00000 0.00986 0.00986 3.92969 R17 2.04803 0.00001 0.00000 0.00002 0.00002 2.04805 R18 2.69837 -0.00003 0.00000 -0.00003 -0.00003 2.69834 R19 2.74808 0.00003 0.00000 -0.00038 -0.00038 2.74770 A1 2.10881 0.00000 0.00000 -0.00005 -0.00005 2.10876 A2 2.12104 0.00000 0.00000 0.00003 0.00003 2.12107 A3 2.05333 0.00000 0.00000 0.00002 0.00002 2.05335 A4 2.12242 -0.00004 0.00000 -0.00003 -0.00003 2.12239 A5 2.11845 0.00002 0.00000 0.00000 0.00000 2.11846 A6 2.04214 0.00002 0.00000 0.00003 0.00003 2.04217 A7 2.05096 0.00002 0.00000 0.00020 0.00020 2.05116 A8 2.10323 0.00012 0.00000 -0.00011 -0.00011 2.10312 A9 2.12231 -0.00015 0.00000 -0.00009 -0.00009 2.12222 A10 2.06246 0.00006 0.00000 -0.00031 -0.00031 2.06216 A11 2.10990 -0.00038 0.00000 0.00057 0.00057 2.11047 A12 2.10300 0.00031 0.00000 0.00003 0.00003 2.10303 A13 2.12374 -0.00005 0.00000 0.00010 0.00010 2.12384 A14 2.04212 0.00003 0.00000 -0.00004 -0.00004 2.04208 A15 2.11727 0.00002 0.00000 -0.00005 -0.00005 2.11722 A16 2.09755 0.00000 0.00000 0.00008 0.00008 2.09763 A17 2.05848 0.00000 0.00000 -0.00005 -0.00005 2.05844 A18 2.12716 0.00000 0.00000 -0.00004 -0.00004 2.12712 A19 2.12617 0.00002 0.00000 0.00017 0.00017 2.12633 A20 2.14646 0.00002 0.00000 0.00002 0.00002 2.14648 A21 1.94790 -0.00002 0.00000 -0.00015 -0.00015 1.94774 A22 2.16403 -0.00006 0.00000 0.00128 0.00128 2.16531 A23 1.67317 -0.00057 0.00000 -0.00039 -0.00039 1.67278 A24 2.13164 0.00006 0.00000 -0.00099 -0.00100 2.13064 A25 1.43595 0.00003 0.00000 -0.00768 -0.00768 1.42828 A26 1.97797 0.00002 0.00000 -0.00008 -0.00007 1.97789 A27 1.72700 0.00046 0.00000 0.00688 0.00688 1.73388 A28 2.12773 -0.00062 0.00000 0.00055 0.00055 2.12828 A29 2.24636 0.00002 0.00000 0.00081 0.00081 2.24718 D1 0.02016 0.00003 0.00000 0.00042 0.00042 0.02058 D2 3.14135 0.00005 0.00000 0.00078 0.00078 -3.14106 D3 -3.12231 0.00000 0.00000 0.00009 0.00009 -3.12222 D4 -0.00112 0.00002 0.00000 0.00045 0.00045 -0.00067 D5 -0.00488 -0.00002 0.00000 -0.00028 -0.00028 -0.00516 D6 3.13474 -0.00003 0.00000 -0.00052 -0.00052 3.13422 D7 3.13755 0.00001 0.00000 0.00004 0.00004 3.13759 D8 -0.00601 0.00000 0.00000 -0.00020 -0.00020 -0.00621 D9 -0.00997 0.00001 0.00000 -0.00022 -0.00022 -0.01019 D10 -3.02953 0.00011 0.00000 -0.00021 -0.00022 -3.02974 D11 -3.13202 -0.00001 0.00000 -0.00056 -0.00056 -3.13258 D12 0.13161 0.00008 0.00000 -0.00056 -0.00056 0.13106 D13 -0.01423 -0.00006 0.00000 -0.00011 -0.00011 -0.01435 D14 -3.02240 -0.00001 0.00000 -0.00269 -0.00269 -3.02509 D15 3.00390 -0.00014 0.00000 -0.00012 -0.00012 3.00378 D16 -0.00426 -0.00008 0.00000 -0.00270 -0.00270 -0.00696 D17 -0.03393 0.00001 0.00000 -0.00082 -0.00082 -0.03475 D18 -2.77109 -0.00008 0.00000 -0.00089 -0.00089 -2.77198 D19 -3.04842 0.00010 0.00000 -0.00083 -0.00083 -3.04925 D20 0.49761 0.00001 0.00000 -0.00090 -0.00090 0.49670 D21 0.02969 0.00007 0.00000 0.00025 0.00025 0.02995 D22 -3.12305 0.00005 0.00000 0.00063 0.00063 -3.12242 D23 3.03840 -0.00004 0.00000 0.00287 0.00287 3.04127 D24 -0.11434 -0.00006 0.00000 0.00324 0.00324 -0.11110 D25 -0.39582 -0.00005 0.00000 0.00610 0.00610 -0.38972 D26 1.08112 -0.00040 0.00000 -0.00338 -0.00338 1.07774 D27 2.90378 -0.00021 0.00000 0.00442 0.00442 2.90820 D28 2.88230 0.00002 0.00000 0.00349 0.00349 2.88578 D29 -1.92395 -0.00033 0.00000 -0.00599 -0.00600 -1.92994 D30 -0.10129 -0.00013 0.00000 0.00180 0.00180 -0.09948 D31 -0.02048 -0.00003 0.00000 -0.00007 -0.00007 -0.02056 D32 3.12316 -0.00002 0.00000 0.00018 0.00018 3.12334 D33 3.13273 -0.00001 0.00000 -0.00046 -0.00046 3.13227 D34 -0.00680 0.00000 0.00000 -0.00021 -0.00021 -0.00702 D35 -0.99359 0.00007 0.00000 0.01383 0.01383 -0.97976 D36 1.16341 0.00006 0.00000 0.01491 0.01492 1.17833 D37 3.12746 0.00005 0.00000 0.01338 0.01337 3.14084 D38 -1.81572 0.00003 0.00000 -0.01671 -0.01671 -1.83243 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.030168 0.001800 NO RMS Displacement 0.005496 0.001200 NO Predicted change in Energy=-1.925465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741752 -1.084702 -0.478281 2 6 0 -1.596912 -1.538961 0.084825 3 6 0 -0.596680 -0.624405 0.630439 4 6 0 -0.868367 0.806300 0.536106 5 6 0 -2.105566 1.230812 -0.109634 6 6 0 -3.004681 0.335379 -0.582511 7 1 0 0.847335 -2.155312 1.068982 8 1 0 -3.495373 -1.768728 -0.868961 9 1 0 -1.389656 -2.605126 0.167444 10 6 0 0.610919 -1.098846 1.076506 11 6 0 0.077915 1.728323 0.900259 12 1 0 -2.280960 2.304524 -0.186339 13 1 0 -3.935824 0.648334 -1.049503 14 1 0 0.900005 1.520349 1.575365 15 8 0 3.237181 -0.737088 -0.195207 16 8 0 1.487307 1.156631 -0.517879 17 16 0 1.976449 -0.209610 -0.608985 18 1 0 1.238281 -0.554112 1.774521 19 1 0 -0.012823 2.777718 0.645066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354289 0.000000 3 C 2.458143 1.461017 0.000000 4 C 2.848586 2.496934 1.459325 0.000000 5 C 2.429452 2.822797 2.503252 1.458716 0.000000 6 C 1.447973 2.437273 2.861974 2.457012 1.354186 7 H 4.052379 2.706067 2.149692 3.463919 4.644846 8 H 1.090169 2.136974 3.458337 3.937784 3.391958 9 H 2.134669 1.089260 2.183215 3.470660 3.911996 10 C 3.695669 2.460010 1.371994 2.471821 3.770082 11 C 4.214737 3.761000 2.462359 1.370468 2.456622 12 H 3.432844 3.913289 3.475996 2.182206 1.090645 13 H 2.180715 3.397274 3.948664 3.456646 2.138335 14 H 4.926068 4.220863 2.780813 2.171881 3.457819 15 O 5.995716 4.908144 3.923376 4.446615 5.694286 16 O 4.786448 4.140274 2.972158 2.604383 3.616753 17 S 4.800447 3.875236 2.886038 3.230523 4.357408 18 H 4.604054 3.444317 2.163550 2.796848 4.232884 19 H 4.860787 4.632161 3.451889 2.151817 2.709624 6 7 8 9 10 6 C 0.000000 7 H 4.875345 0.000000 8 H 2.179472 4.771183 0.000000 9 H 3.437630 2.453413 2.491534 0.000000 10 C 4.228699 1.082621 4.592953 2.664127 0.000000 11 C 3.693413 3.962713 5.303574 4.633526 2.882367 12 H 2.135008 5.590367 4.304900 5.002424 4.641193 13 H 1.087681 5.935235 2.463490 4.306847 5.314642 14 H 4.615967 3.710752 6.009335 4.923853 2.681905 15 O 6.345158 3.053015 6.844378 5.002870 2.940302 16 O 4.566901 3.727822 5.788617 4.785122 2.897808 17 S 5.010925 2.806462 5.695549 4.203808 2.344417 18 H 4.934523 1.792893 5.556148 3.700731 1.085147 19 H 4.052551 5.025371 5.923732 5.576629 3.950056 11 12 13 14 15 11 C 0.000000 12 H 2.660262 0.000000 13 H 4.591083 2.495314 0.000000 14 H 1.083907 3.719821 5.570959 0.000000 15 O 4.154426 6.300902 7.355353 3.700451 0.000000 16 O 2.079502 3.953153 5.472781 2.204288 2.598528 17 S 3.104485 4.962361 5.990416 2.987117 1.427897 18 H 2.705604 4.939821 6.016008 2.111275 2.812279 19 H 1.083784 2.461623 4.774491 1.810991 4.860293 16 17 18 19 16 O 0.000000 17 S 1.454019 0.000000 18 H 2.871194 2.518863 0.000000 19 H 2.496148 3.801838 3.733902 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 -2.716360 -1.143299 -0.448659 2 6 0 -1.562535 -1.555652 0.128188 3 6 0 -0.583266 -0.603793 0.647385 4 6 0 -0.886130 0.817232 0.511039 5 6 0 -2.131536 1.195414 -0.147590 6 6 0 -3.010223 0.267012 -0.594581 7 1 0 0.893414 -2.089153 1.131425 8 1 0 -3.454323 -1.854837 -0.819591 9 1 0 -1.332063 -2.614138 0.242113 10 6 0 0.633889 -1.038362 1.107871 11 6 0 0.039264 1.770060 0.848602 12 1 0 -2.330328 2.262315 -0.255805 13 1 0 -3.947423 0.545659 -1.071090 14 1 0 0.864879 1.600021 1.529998 15 8 0 3.253163 -0.656422 -0.172326 16 8 0 1.462601 1.188186 -0.551349 17 16 0 1.981685 -0.169071 -0.602121 18 1 0 1.248297 -0.459801 1.790011 19 1 0 -0.074139 2.809295 0.562737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0098329 0.6914308 0.5921493 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 337.3276077347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise to berry TS\optimise to berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002003 0.000037 -0.000582 Ang= 0.24 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) = -0.372444598855E-02 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -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 0.000013530 -0.000013497 -0.000008144 2 6 -0.000008295 -0.000000724 -0.000004086 3 6 -0.000001962 -0.000011028 -0.000034843 4 6 -0.000036447 0.000012912 0.000165931 5 6 -0.000010146 0.000002925 -0.000032920 6 6 0.000003827 0.000020440 -0.000002181 7 1 -0.000018937 -0.000043263 0.000014273 8 1 -0.000001167 0.000000021 0.000001118 9 1 -0.000007330 -0.000000799 0.000014557 10 6 -0.000060154 -0.000056349 0.000049292 11 6 -0.000014490 0.000005396 0.000025965 12 1 -0.000006099 0.000000347 0.000014171 13 1 -0.000002586 -0.000000736 0.000004521 14 1 -0.000055709 -0.000021791 0.000063255 15 8 0.000011960 -0.000011651 0.000053672 16 8 -0.000090216 -0.000012720 -0.000083982 17 16 0.000210213 0.000142054 -0.000218954 18 1 -0.000027828 -0.000000546 0.000077337 19 1 0.000101837 -0.000010989 -0.000098983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218954 RMS 0.000060852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000731689 RMS 0.000150776 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10143 0.00617 0.00779 0.00909 0.01127 Eigenvalues --- 0.01625 0.01947 0.02267 0.02279 0.02455 Eigenvalues --- 0.02587 0.02785 0.03044 0.03262 0.04474 Eigenvalues --- 0.04995 0.06489 0.07101 0.07883 0.08527 Eigenvalues --- 0.10271 0.10732 0.10946 0.11138 0.11215 Eigenvalues --- 0.11438 0.14228 0.14866 0.15057 0.16499 Eigenvalues --- 0.20229 0.23586 0.25790 0.26255 0.26367 Eigenvalues --- 0.26632 0.27401 0.27496 0.27987 0.28066 Eigenvalues --- 0.29280 0.40669 0.41632 0.42388 0.45549 Eigenvalues --- 0.49690 0.61757 0.63559 0.66671 0.70687 Eigenvalues --- 0.86507 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R19 R7 1 -0.72888 0.27159 0.22861 0.22775 0.16419 D25 A29 R9 R6 A28 1 -0.16363 -0.15936 0.14633 -0.14143 -0.13635 RFO step: Lambda0=2.431788749D-06 Lambda=-9.16528971D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00362358 RMS(Int)= 0.00001176 Iteration 2 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55923 -0.00002 0.00000 -0.00004 -0.00004 2.55919 R2 2.73627 -0.00002 0.00000 0.00003 0.00003 2.73630 R3 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76092 0.00002 0.00000 0.00014 0.00014 2.76106 R5 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R6 2.75772 0.00013 0.00000 0.00005 0.00005 2.75778 R7 2.59269 -0.00001 0.00000 -0.00020 -0.00020 2.59249 R8 2.75657 0.00004 0.00000 -0.00003 -0.00003 2.75654 R9 2.58981 0.00010 0.00000 0.00019 0.00019 2.59000 R10 2.55904 -0.00002 0.00000 -0.00001 -0.00001 2.55903 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R12 2.05542 0.00000 0.00000 -0.00002 -0.00002 2.05540 R13 2.04586 0.00004 0.00000 -0.00004 -0.00004 2.04582 R14 2.05063 0.00003 0.00000 -0.00012 -0.00012 2.05051 R15 2.04829 0.00000 0.00000 0.00001 0.00001 2.04830 R16 3.92969 0.00023 0.00000 -0.00459 -0.00459 3.92510 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04806 R18 2.69834 0.00003 0.00000 -0.00002 -0.00002 2.69832 R19 2.74770 -0.00004 0.00000 -0.00010 -0.00010 2.74760 A1 2.10876 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12107 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05335 0.00000 0.00000 -0.00003 -0.00003 2.05332 A4 2.12239 0.00004 0.00000 0.00009 0.00009 2.12248 A5 2.11846 -0.00002 0.00000 -0.00001 -0.00001 2.11845 A6 2.04217 -0.00002 0.00000 -0.00009 -0.00009 2.04208 A7 2.05116 -0.00002 0.00000 -0.00018 -0.00018 2.05098 A8 2.10312 -0.00013 0.00000 -0.00011 -0.00011 2.10301 A9 2.12222 0.00017 0.00000 0.00030 0.00030 2.12252 A10 2.06216 -0.00006 0.00000 0.00010 0.00010 2.06226 A11 2.11047 0.00035 0.00000 -0.00033 -0.00033 2.11014 A12 2.10303 -0.00028 0.00000 -0.00005 -0.00005 2.10298 A13 2.12384 0.00005 0.00000 0.00003 0.00003 2.12386 A14 2.04208 -0.00003 0.00000 -0.00005 -0.00005 2.04203 A15 2.11722 -0.00002 0.00000 0.00002 0.00002 2.11724 A16 2.09763 0.00000 0.00000 -0.00005 -0.00005 2.09758 A17 2.05844 0.00000 0.00000 0.00001 0.00001 2.05844 A18 2.12712 0.00000 0.00000 0.00004 0.00004 2.12716 A19 2.12633 -0.00002 0.00000 -0.00001 -0.00001 2.12632 A20 2.14648 -0.00002 0.00000 0.00010 0.00010 2.14657 A21 1.94774 0.00002 0.00000 0.00019 0.00019 1.94794 A22 2.16531 0.00002 0.00000 -0.00091 -0.00091 2.16440 A23 1.67278 0.00061 0.00000 0.00023 0.00023 1.67301 A24 2.13064 -0.00006 0.00000 0.00053 0.00053 2.13117 A25 1.42828 0.00002 0.00000 0.00496 0.00496 1.43324 A26 1.97789 0.00002 0.00000 0.00035 0.00036 1.97825 A27 1.73388 -0.00054 0.00000 -0.00512 -0.00512 1.72876 A28 2.12828 0.00073 0.00000 0.00005 0.00005 2.12833 A29 2.24718 -0.00003 0.00000 -0.00033 -0.00033 2.24685 D1 0.02058 -0.00003 0.00000 -0.00042 -0.00042 0.02016 D2 -3.14106 -0.00006 0.00000 -0.00077 -0.00077 3.14136 D3 -3.12222 0.00001 0.00000 -0.00010 -0.00010 -3.12232 D4 -0.00067 -0.00002 0.00000 -0.00045 -0.00045 -0.00112 D5 -0.00516 0.00002 0.00000 0.00027 0.00027 -0.00489 D6 3.13422 0.00003 0.00000 0.00053 0.00053 3.13475 D7 3.13759 -0.00001 0.00000 -0.00004 -0.00003 3.13756 D8 -0.00621 -0.00001 0.00000 0.00022 0.00022 -0.00599 D9 -0.01019 -0.00001 0.00000 0.00022 0.00022 -0.00998 D10 -3.02974 -0.00010 0.00000 0.00009 0.00009 -3.02966 D11 -3.13258 0.00002 0.00000 0.00055 0.00055 -3.13203 D12 0.13106 -0.00007 0.00000 0.00042 0.00042 0.13147 D13 -0.01435 0.00005 0.00000 0.00013 0.00013 -0.01422 D14 -3.02509 0.00004 0.00000 0.00253 0.00253 -3.02256 D15 3.00378 0.00012 0.00000 0.00023 0.00023 3.00401 D16 -0.00696 0.00011 0.00000 0.00263 0.00263 -0.00433 D17 -0.03475 0.00002 0.00000 0.00110 0.00110 -0.03366 D18 -2.77198 0.00011 0.00000 0.00019 0.00019 -2.77178 D19 -3.04925 -0.00006 0.00000 0.00100 0.00100 -3.04826 D20 0.49670 0.00002 0.00000 0.00009 0.00009 0.49680 D21 0.02995 -0.00006 0.00000 -0.00027 -0.00027 0.02968 D22 -3.12242 -0.00004 0.00000 -0.00067 -0.00067 -3.12309 D23 3.04127 0.00000 0.00000 -0.00268 -0.00269 3.03858 D24 -0.11110 0.00002 0.00000 -0.00309 -0.00309 -0.11418 D25 -0.38972 -0.00004 0.00000 -0.00490 -0.00490 -0.39462 D26 1.07774 0.00038 0.00000 0.00120 0.00120 1.07894 D27 2.90820 0.00012 0.00000 -0.00469 -0.00470 2.90351 D28 2.88578 -0.00007 0.00000 -0.00245 -0.00245 2.88333 D29 -1.92994 0.00035 0.00000 0.00365 0.00365 -1.92629 D30 -0.09948 0.00009 0.00000 -0.00225 -0.00225 -0.10173 D31 -0.02056 0.00002 0.00000 0.00008 0.00008 -0.02047 D32 3.12334 0.00002 0.00000 -0.00019 -0.00019 3.12315 D33 3.13227 0.00001 0.00000 0.00050 0.00050 3.13277 D34 -0.00702 0.00000 0.00000 0.00024 0.00024 -0.00678 D35 -0.97976 -0.00006 0.00000 -0.00905 -0.00905 -0.98882 D36 1.17833 -0.00010 0.00000 -0.00986 -0.00985 1.16848 D37 3.14084 -0.00003 0.00000 -0.00847 -0.00847 3.13236 D38 -1.83243 0.00010 0.00000 0.01228 0.01228 -1.82015 Item Value Threshold Converged? Maximum Force 0.000732 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.018192 0.001800 NO RMS Displacement 0.003627 0.001200 NO Predicted change in Energy=-3.366754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742491 -1.084384 -0.478279 2 6 0 -1.597958 -1.539286 0.084876 3 6 0 -0.597195 -0.625362 0.630777 4 6 0 -0.868390 0.805486 0.536794 5 6 0 -2.105484 1.230719 -0.108633 6 6 0 -3.004947 0.335846 -0.581892 7 1 0 0.846079 -2.157182 1.067982 8 1 0 -3.496379 -1.767961 -0.869212 9 1 0 -1.391403 -2.605568 0.167658 10 6 0 0.609987 -1.100676 1.076720 11 6 0 0.079630 1.726838 0.898491 12 1 0 -2.280666 2.304527 -0.184422 13 1 0 -3.936095 0.649314 -1.048503 14 1 0 0.900433 1.518555 1.575077 15 8 0 3.240366 -0.727461 -0.187696 16 8 0 1.482670 1.156457 -0.522909 17 16 0 1.979288 -0.207318 -0.609594 18 1 0 1.237633 -0.556729 1.774998 19 1 0 -0.008280 2.775662 0.639981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354265 0.000000 3 C 2.458252 1.461093 0.000000 4 C 2.848550 2.496889 1.459352 0.000000 5 C 2.429428 2.822757 2.503339 1.458698 0.000000 6 C 1.447989 2.437276 2.862125 2.457010 1.354181 7 H 4.052117 2.705848 2.149572 3.463953 4.644785 8 H 1.090162 2.136955 3.458434 3.937742 3.391925 9 H 2.134637 1.089255 2.183222 3.470604 3.911950 10 C 3.695592 2.459910 1.371888 2.471958 3.770179 11 C 4.214597 3.760829 2.462236 1.370567 2.456655 12 H 3.432834 3.913247 3.476043 2.182154 1.090639 13 H 2.180723 3.397263 3.948802 3.456641 2.138346 14 H 4.925694 4.220551 2.780463 2.171459 3.457350 15 O 6.000534 4.913526 3.925200 4.444850 5.693754 16 O 4.782818 4.138442 2.971819 2.602620 3.612754 17 S 4.804341 3.879835 2.889904 3.232530 4.359390 18 H 4.604027 3.444199 2.163457 2.797162 4.233140 19 H 4.860697 4.631846 3.451648 2.152215 2.710265 6 7 8 9 10 6 C 0.000000 7 H 4.875210 0.000000 8 H 2.179464 4.770865 0.000000 9 H 3.437625 2.453153 2.491507 0.000000 10 C 4.228752 1.082599 4.592838 2.663955 0.000000 11 C 3.693373 3.962547 5.303417 4.633335 2.882339 12 H 2.135010 5.590339 4.304887 5.002377 4.641310 13 H 1.087669 5.935075 2.463477 4.306827 5.314687 14 H 4.615551 3.710949 6.008968 4.923589 2.681993 15 O 6.347437 3.058339 6.850608 5.010673 2.942266 16 O 4.562410 3.730466 5.784728 4.784350 2.900868 17 S 5.013821 2.810764 5.699644 4.209191 2.348772 18 H 4.934684 1.792940 5.556059 3.700420 1.085085 19 H 4.052862 5.024546 5.923598 5.576177 3.949556 11 12 13 14 15 11 C 0.000000 12 H 2.660342 0.000000 13 H 4.591066 2.495357 0.000000 14 H 1.083913 3.719271 5.570525 0.000000 15 O 4.146521 6.298790 7.357859 3.691510 0.000000 16 O 2.077073 3.949093 5.467765 2.207184 2.598271 17 S 3.102254 4.963602 5.993181 2.985859 1.427888 18 H 2.706273 4.940095 6.016158 2.111984 2.809316 19 H 1.083784 2.462793 4.774941 1.811210 4.848775 16 17 18 19 16 O 0.000000 17 S 1.453969 0.000000 18 H 2.876704 2.521591 0.000000 19 H 2.489391 3.796055 3.734353 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 -2.718868 -1.139396 -0.451048 2 6 0 -1.565730 -1.555253 0.124599 3 6 0 -0.584627 -0.606509 0.646243 4 6 0 -0.885267 0.815387 0.513818 5 6 0 -2.130251 1.197472 -0.143318 6 6 0 -3.010542 0.271810 -0.592811 7 1 0 0.889588 -2.095855 1.124986 8 1 0 -3.458067 -1.848664 -0.823846 9 1 0 -1.337246 -2.614429 0.236027 10 6 0 0.631685 -1.044608 1.105296 11 6 0 0.043133 1.765528 0.851102 12 1 0 -2.327532 2.265005 -0.247941 13 1 0 -3.947510 0.553318 -1.068065 14 1 0 0.867396 1.592486 1.533388 15 8 0 3.255035 -0.651026 -0.167519 16 8 0 1.459081 1.186440 -0.553883 17 16 0 1.983888 -0.168593 -0.603761 18 1 0 1.247252 -0.469271 1.789016 19 1 0 -0.066196 2.805005 0.564530 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115666 0.6908766 0.5919540 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 337.3202376403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise to berry TS\optimise to berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001145 -0.000005 0.000287 Ang= -0.14 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) = -0.372780325114E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 -0.000004810 0.000006713 -0.000002125 2 6 0.000006512 0.000001127 0.000004151 3 6 -0.000016507 0.000009812 -0.000009737 4 6 -0.000026690 -0.000029219 -0.000002430 5 6 0.000009374 0.000002945 0.000008227 6 6 -0.000002299 -0.000009393 -0.000002082 7 1 0.000000943 0.000002578 -0.000002113 8 1 0.000000170 0.000000036 -0.000000125 9 1 -0.000000005 0.000000082 -0.000000235 10 6 0.000024547 0.000009475 -0.000004627 11 6 0.000050783 0.000004458 -0.000038148 12 1 -0.000000328 -0.000000152 0.000000357 13 1 0.000000147 0.000000010 -0.000000014 14 1 -0.000003868 -0.000001415 0.000009285 15 8 -0.000001117 -0.000000745 0.000002920 16 8 -0.000026192 0.000039968 0.000020747 17 16 -0.000004454 -0.000037984 0.000009940 18 1 -0.000001965 -0.000002187 -0.000000835 19 1 -0.000004243 0.000003890 0.000006844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050783 RMS 0.000014321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000069199 RMS 0.000014759 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09372 0.00545 0.00765 0.00899 0.01124 Eigenvalues --- 0.01628 0.01884 0.02250 0.02278 0.02452 Eigenvalues --- 0.02602 0.02774 0.03044 0.03245 0.04451 Eigenvalues --- 0.04990 0.06484 0.07091 0.07878 0.08522 Eigenvalues --- 0.10273 0.10733 0.10946 0.11141 0.11216 Eigenvalues --- 0.11488 0.14228 0.14866 0.15057 0.16499 Eigenvalues --- 0.20236 0.23588 0.25790 0.26255 0.26367 Eigenvalues --- 0.26632 0.27400 0.27495 0.27991 0.28066 Eigenvalues --- 0.29269 0.40670 0.41635 0.42393 0.45549 Eigenvalues --- 0.49701 0.61801 0.63559 0.66677 0.70692 Eigenvalues --- 0.86784 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R19 A29 1 -0.72244 0.27670 0.23460 0.22699 -0.16551 R7 D25 R9 R6 A28 1 0.16309 -0.15610 0.14481 -0.13974 -0.13886 RFO step: Lambda0=7.490441529D-08 Lambda=-4.27559266D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020622 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 0.00001 0.00000 -0.00002 -0.00002 2.55918 R2 2.73630 0.00000 0.00000 0.00002 0.00002 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76106 -0.00001 0.00000 0.00003 0.00003 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75778 -0.00002 0.00000 0.00005 0.00005 2.75783 R7 2.59249 0.00001 0.00000 -0.00007 -0.00007 2.59242 R8 2.75654 -0.00001 0.00000 0.00002 0.00002 2.75656 R9 2.59000 0.00002 0.00000 -0.00005 -0.00005 2.58995 R10 2.55903 0.00001 0.00000 -0.00001 -0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04582 0.00000 0.00000 -0.00001 -0.00001 2.04581 R14 2.05051 0.00000 0.00000 -0.00002 -0.00002 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92510 -0.00004 0.00000 0.00062 0.00062 3.92572 R17 2.04806 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.69832 0.00000 0.00000 -0.00003 -0.00003 2.69828 R19 2.74760 0.00003 0.00000 -0.00005 -0.00005 2.74755 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11845 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05098 A8 2.10301 0.00002 0.00000 0.00001 0.00001 2.10302 A9 2.12252 -0.00002 0.00000 0.00001 0.00001 2.12253 A10 2.06226 0.00001 0.00000 -0.00001 -0.00001 2.06225 A11 2.11014 -0.00004 0.00000 0.00002 0.00002 2.11017 A12 2.10298 0.00003 0.00000 -0.00001 -0.00001 2.10297 A13 2.12386 -0.00001 0.00000 0.00001 0.00001 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12632 0.00000 0.00000 0.00005 0.00005 2.12637 A20 2.14657 0.00000 0.00000 0.00005 0.00005 2.14663 A21 1.94794 0.00000 0.00000 0.00003 0.00003 1.94797 A22 2.16440 -0.00001 0.00000 -0.00001 -0.00001 2.16439 A23 1.67301 -0.00004 0.00000 0.00010 0.00010 1.67311 A24 2.13117 0.00001 0.00000 0.00002 0.00002 2.13119 A25 1.43324 0.00000 0.00000 -0.00027 -0.00027 1.43297 A26 1.97825 0.00000 0.00000 -0.00001 -0.00001 1.97824 A27 1.72876 0.00004 0.00000 0.00014 0.00014 1.72891 A28 2.12833 -0.00007 0.00000 -0.00002 -0.00002 2.12831 A29 2.24685 0.00000 0.00000 0.00010 0.00010 2.24696 D1 0.02016 0.00000 0.00000 -0.00002 -0.00002 0.02014 D2 3.14136 0.00000 0.00000 -0.00002 -0.00002 3.14135 D3 -3.12232 0.00000 0.00000 -0.00001 -0.00001 -3.12233 D4 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00112 D5 -0.00489 0.00000 0.00000 0.00002 0.00002 -0.00487 D6 3.13475 0.00000 0.00000 0.00003 0.00003 3.13478 D7 3.13756 0.00000 0.00000 0.00001 0.00001 3.13757 D8 -0.00599 0.00000 0.00000 0.00002 0.00002 -0.00597 D9 -0.00998 0.00000 0.00000 -0.00003 -0.00003 -0.01001 D10 -3.02966 0.00001 0.00000 -0.00011 -0.00011 -3.02976 D11 -3.13203 0.00000 0.00000 -0.00003 -0.00003 -3.13206 D12 0.13147 0.00001 0.00000 -0.00011 -0.00011 0.13136 D13 -0.01422 0.00000 0.00000 0.00007 0.00007 -0.01415 D14 -3.02256 0.00000 0.00000 0.00002 0.00002 -3.02254 D15 3.00401 -0.00001 0.00000 0.00015 0.00015 3.00416 D16 -0.00433 -0.00001 0.00000 0.00010 0.00010 -0.00423 D17 -0.03366 0.00000 0.00000 0.00008 0.00008 -0.03358 D18 -2.77178 0.00000 0.00000 -0.00034 -0.00034 -2.77212 D19 -3.04826 0.00001 0.00000 0.00000 0.00000 -3.04826 D20 0.49680 0.00000 0.00000 -0.00042 -0.00042 0.49638 D21 0.02968 0.00001 0.00000 -0.00007 -0.00007 0.02961 D22 -3.12309 0.00000 0.00000 -0.00006 -0.00006 -3.12315 D23 3.03858 0.00000 0.00000 -0.00001 -0.00001 3.03857 D24 -0.11418 -0.00001 0.00000 -0.00001 -0.00001 -0.11419 D25 -0.39462 -0.00001 0.00000 0.00017 0.00017 -0.39445 D26 1.07894 -0.00003 0.00000 -0.00008 -0.00008 1.07886 D27 2.90351 -0.00001 0.00000 0.00016 0.00016 2.90367 D28 2.88333 0.00000 0.00000 0.00012 0.00012 2.88345 D29 -1.92629 -0.00003 0.00000 -0.00013 -0.00013 -1.92643 D30 -0.10173 -0.00001 0.00000 0.00011 0.00011 -0.10162 D31 -0.02047 0.00000 0.00000 0.00002 0.00002 -0.02045 D32 3.12315 0.00000 0.00000 0.00001 0.00001 3.12316 D33 3.13277 0.00000 0.00000 0.00002 0.00002 3.13279 D34 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D35 -0.98882 0.00001 0.00000 0.00053 0.00053 -0.98829 D36 1.16848 0.00000 0.00000 0.00050 0.00050 1.16897 D37 3.13236 0.00000 0.00000 0.00045 0.00045 3.13281 D38 -1.82015 0.00001 0.00000 -0.00043 -0.00043 -1.82057 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001031 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy= 1.607427D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0771 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4279 -DE/DX = 0.0 ! ! R19 R(16,17) 1.454 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8241 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5293 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6466 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6093 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3782 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0028 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5126 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4936 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1589 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9023 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4919 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6884 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9996 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3088 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1824 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.94 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8775 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8292 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.9896 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6085 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0108 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8564 -DE/DX = 0.0 ! ! A24 A(4,11,19) 122.107 -DE/DX = 0.0 ! ! A25 A(14,11,16) 82.1184 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3454 -DE/DX = 0.0 ! ! A27 A(16,11,19) 99.0509 -DE/DX = 0.0 ! ! A28 A(11,16,17) 121.9442 -DE/DX = -0.0001 ! ! A29 A(15,17,16) 128.7351 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.155 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9868 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8957 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0639 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2799 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6079 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7688 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3433 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5716 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5866 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4523 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5328 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8149 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.18 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1171 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.248 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9284 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -158.8116 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6524 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 28.4644 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.7004 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.94 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0981 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5423 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.61 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 61.819 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.3586 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2026 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -110.3684 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -5.8287 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1731 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9435 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4947 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3887 -DE/DX = 0.0 ! ! D35 D(4,11,16,17) -56.655 -DE/DX = 0.0 ! ! D36 D(14,11,16,17) 66.9488 -DE/DX = 0.0 ! ! D37 D(19,11,16,17) 179.4711 -DE/DX = 0.0 ! ! D38 D(11,16,17,15) -104.2869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742491 -1.084384 -0.478279 2 6 0 -1.597958 -1.539286 0.084876 3 6 0 -0.597195 -0.625362 0.630777 4 6 0 -0.868390 0.805486 0.536794 5 6 0 -2.105484 1.230719 -0.108633 6 6 0 -3.004947 0.335846 -0.581892 7 1 0 0.846079 -2.157182 1.067982 8 1 0 -3.496379 -1.767961 -0.869212 9 1 0 -1.391403 -2.605568 0.167658 10 6 0 0.609987 -1.100676 1.076720 11 6 0 0.079630 1.726838 0.898491 12 1 0 -2.280666 2.304527 -0.184422 13 1 0 -3.936095 0.649314 -1.048503 14 1 0 0.900433 1.518555 1.575077 15 8 0 3.240366 -0.727461 -0.187696 16 8 0 1.482670 1.156457 -0.522909 17 16 0 1.979288 -0.207318 -0.609594 18 1 0 1.237633 -0.556729 1.774998 19 1 0 -0.008280 2.775662 0.639981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354265 0.000000 3 C 2.458252 1.461093 0.000000 4 C 2.848550 2.496889 1.459352 0.000000 5 C 2.429428 2.822757 2.503339 1.458698 0.000000 6 C 1.447989 2.437276 2.862125 2.457010 1.354181 7 H 4.052117 2.705848 2.149572 3.463953 4.644785 8 H 1.090162 2.136955 3.458434 3.937742 3.391925 9 H 2.134637 1.089255 2.183222 3.470604 3.911950 10 C 3.695592 2.459910 1.371888 2.471958 3.770179 11 C 4.214597 3.760829 2.462236 1.370567 2.456655 12 H 3.432834 3.913247 3.476043 2.182154 1.090639 13 H 2.180723 3.397263 3.948802 3.456641 2.138346 14 H 4.925694 4.220551 2.780463 2.171459 3.457350 15 O 6.000534 4.913526 3.925200 4.444850 5.693754 16 O 4.782818 4.138442 2.971819 2.602620 3.612754 17 S 4.804341 3.879835 2.889904 3.232530 4.359390 18 H 4.604027 3.444199 2.163457 2.797162 4.233140 19 H 4.860697 4.631846 3.451648 2.152215 2.710265 6 7 8 9 10 6 C 0.000000 7 H 4.875210 0.000000 8 H 2.179464 4.770865 0.000000 9 H 3.437625 2.453153 2.491507 0.000000 10 C 4.228752 1.082599 4.592838 2.663955 0.000000 11 C 3.693373 3.962547 5.303417 4.633335 2.882339 12 H 2.135010 5.590339 4.304887 5.002377 4.641310 13 H 1.087669 5.935075 2.463477 4.306827 5.314687 14 H 4.615551 3.710949 6.008968 4.923589 2.681993 15 O 6.347437 3.058339 6.850608 5.010673 2.942266 16 O 4.562410 3.730466 5.784728 4.784350 2.900868 17 S 5.013821 2.810764 5.699644 4.209191 2.348772 18 H 4.934684 1.792940 5.556059 3.700420 1.085085 19 H 4.052862 5.024546 5.923598 5.576177 3.949556 11 12 13 14 15 11 C 0.000000 12 H 2.660342 0.000000 13 H 4.591066 2.495357 0.000000 14 H 1.083913 3.719271 5.570525 0.000000 15 O 4.146521 6.298790 7.357859 3.691510 0.000000 16 O 2.077073 3.949093 5.467765 2.207184 2.598271 17 S 3.102254 4.963602 5.993181 2.985859 1.427888 18 H 2.706273 4.940095 6.016158 2.111984 2.809316 19 H 1.083784 2.462793 4.774941 1.811210 4.848775 16 17 18 19 16 O 0.000000 17 S 1.453969 0.000000 18 H 2.876704 2.521591 0.000000 19 H 2.489391 3.796055 3.734353 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 -2.718868 -1.139396 -0.451048 2 6 0 -1.565730 -1.555253 0.124599 3 6 0 -0.584627 -0.606509 0.646243 4 6 0 -0.885267 0.815387 0.513818 5 6 0 -2.130251 1.197472 -0.143318 6 6 0 -3.010542 0.271810 -0.592811 7 1 0 0.889588 -2.095855 1.124986 8 1 0 -3.458067 -1.848664 -0.823846 9 1 0 -1.337246 -2.614429 0.236027 10 6 0 0.631685 -1.044608 1.105296 11 6 0 0.043133 1.765528 0.851102 12 1 0 -2.327532 2.265005 -0.247941 13 1 0 -3.947510 0.553318 -1.068065 14 1 0 0.867396 1.592486 1.533388 15 8 0 3.255035 -0.651026 -0.167519 16 8 0 1.459081 1.186440 -0.553883 17 16 0 1.983888 -0.168593 -0.603761 18 1 0 1.247252 -0.469271 1.789016 19 1 0 -0.066196 2.805005 0.564530 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115666 0.6908766 0.5919540 ********************************************************************** 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 -- -1.16872 -1.10168 -1.08054 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74769 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59375 -0.56143 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51313 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38037 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13865 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18549 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20568 0.20983 0.21086 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27920 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055068 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259832 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795416 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142682 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069725 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221181 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 O 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 S 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 0.823303 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858730 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543566 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.088955 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856685 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 O 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 S 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 0.845511 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852420 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633235 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638826 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801810 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821407 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852238 Mulliken charges: 1 1 C -0.055068 2 C -0.259832 3 C 0.204584 4 C -0.142682 5 C -0.069725 6 C -0.221181 7 H 0.176697 8 H 0.141270 9 H 0.160590 10 C -0.543566 11 C -0.088955 12 H 0.143315 13 H 0.154489 14 H 0.147580 15 O -0.633235 16 O -0.638826 17 S 1.198190 18 H 0.178593 19 H 0.147762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086201 2 C -0.099243 3 C 0.204584 4 C -0.142682 5 C 0.073590 6 C -0.066692 10 C -0.188276 11 C 0.206387 15 O -0.633235 16 O -0.638826 17 S 1.198190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8212 Y= 0.5588 Z= -0.3797 Tot= 2.9009 N-N= 3.373202376403D+02 E-N=-6.031572091131D+02 KE=-3.430478705500D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|TW2115|15-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.7424910282,-1.0843837393,-0 .4782791369|C,-1.5979582171,-1.5392856288,0.0848756808|C,-0.5971946703 ,-0.625362482,0.6307768995|C,-0.8683900452,0.8054863359,0.5367935913|C ,-2.1054842156,1.2307194956,-0.1086334378|C,-3.0049471537,0.3358461168 ,-0.5818922104|H,0.8460793176,-2.1571815853,1.0679818013|H,-3.49637863 5,-1.7679614174,-0.8692118517|H,-1.3914028593,-2.6055678319,0.16765828 48|C,0.6099872681,-1.1006756782,1.0767202391|C,0.079629862,1.726837748 3,0.89849076|H,-2.2806661428,2.3045265401,-0.1844217976|H,-3.936094736 3,0.6493142454,-1.0485031056|H,0.9004330434,1.5185551426,1.5750769969| O,3.2403660433,-0.7274613875,-0.1876962951|O,1.4826701026,1.1564567892 ,-0.5229088622|S,1.9792884092,-0.2073175264,-0.6095942191|H,1.23763324 95,-0.5567292361,1.7749978971|H,-0.0082795923,2.775662099,0.6399807657 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.872e-009|RMS F=1.432e-005|Dipole=-1.1052067,0.2466998,-0.1423374|PG=C01 [X(C8H8O2S1 )]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 11:15:38 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise to berry TS\optimise to berry.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7424910282,-1.0843837393,-0.4782791369 C,0,-1.5979582171,-1.5392856288,0.0848756808 C,0,-0.5971946703,-0.625362482,0.6307768995 C,0,-0.8683900452,0.8054863359,0.5367935913 C,0,-2.1054842156,1.2307194956,-0.1086334378 C,0,-3.0049471537,0.3358461168,-0.5818922104 H,0,0.8460793176,-2.1571815853,1.0679818013 H,0,-3.496378635,-1.7679614174,-0.8692118517 H,0,-1.3914028593,-2.6055678319,0.1676582848 C,0,0.6099872681,-1.1006756782,1.0767202391 C,0,0.079629862,1.7268377483,0.89849076 H,0,-2.2806661428,2.3045265401,-0.1844217976 H,0,-3.9360947363,0.6493142454,-1.0485031056 H,0,0.9004330434,1.5185551426,1.5750769969 O,0,3.2403660433,-0.7274613875,-0.1876962951 O,0,1.4826701026,1.1564567892,-0.5229088622 S,0,1.9792884092,-0.2073175264,-0.6095942191 H,0,1.2376332495,-0.5567292361,1.7749978971 H,0,-0.0082795923,2.775662099,0.6399807657 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3706 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0771 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.454 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8241 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5293 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6466 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6093 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3782 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0028 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5126 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4936 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1589 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9023 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4919 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6884 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9996 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3088 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1824 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.94 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8775 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8292 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 122.9896 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.6085 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0108 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8564 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 122.107 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 82.1184 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3454 calculate D2E/DX2 analytically ! ! A27 A(16,11,19) 99.0509 calculate D2E/DX2 analytically ! ! A28 A(11,16,17) 121.9442 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.7351 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.155 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9868 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8957 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0639 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2799 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6079 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7688 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3433 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5716 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5866 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4523 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5328 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8149 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.18 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1171 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.248 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9284 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -158.8116 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6524 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 28.4644 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.7004 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.94 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0981 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5423 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.61 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 61.819 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.3586 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2026 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -110.3684 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -5.8287 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1731 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9435 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4947 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3887 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,17) -56.655 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,17) 66.9488 calculate D2E/DX2 analytically ! ! D37 D(19,11,16,17) 179.4711 calculate D2E/DX2 analytically ! ! D38 D(11,16,17,15) -104.2869 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742491 -1.084384 -0.478279 2 6 0 -1.597958 -1.539286 0.084876 3 6 0 -0.597195 -0.625362 0.630777 4 6 0 -0.868390 0.805486 0.536794 5 6 0 -2.105484 1.230719 -0.108633 6 6 0 -3.004947 0.335846 -0.581892 7 1 0 0.846079 -2.157182 1.067982 8 1 0 -3.496379 -1.767961 -0.869212 9 1 0 -1.391403 -2.605568 0.167658 10 6 0 0.609987 -1.100676 1.076720 11 6 0 0.079630 1.726838 0.898491 12 1 0 -2.280666 2.304527 -0.184422 13 1 0 -3.936095 0.649314 -1.048503 14 1 0 0.900433 1.518555 1.575077 15 8 0 3.240366 -0.727461 -0.187696 16 8 0 1.482670 1.156457 -0.522909 17 16 0 1.979288 -0.207318 -0.609594 18 1 0 1.237633 -0.556729 1.774998 19 1 0 -0.008280 2.775662 0.639981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354265 0.000000 3 C 2.458252 1.461093 0.000000 4 C 2.848550 2.496889 1.459352 0.000000 5 C 2.429428 2.822757 2.503339 1.458698 0.000000 6 C 1.447989 2.437276 2.862125 2.457010 1.354181 7 H 4.052117 2.705848 2.149572 3.463953 4.644785 8 H 1.090162 2.136955 3.458434 3.937742 3.391925 9 H 2.134637 1.089255 2.183222 3.470604 3.911950 10 C 3.695592 2.459910 1.371888 2.471958 3.770179 11 C 4.214597 3.760829 2.462236 1.370567 2.456655 12 H 3.432834 3.913247 3.476043 2.182154 1.090639 13 H 2.180723 3.397263 3.948802 3.456641 2.138346 14 H 4.925694 4.220551 2.780463 2.171459 3.457350 15 O 6.000534 4.913526 3.925200 4.444850 5.693754 16 O 4.782818 4.138442 2.971819 2.602620 3.612754 17 S 4.804341 3.879835 2.889904 3.232530 4.359390 18 H 4.604027 3.444199 2.163457 2.797162 4.233140 19 H 4.860697 4.631846 3.451648 2.152215 2.710265 6 7 8 9 10 6 C 0.000000 7 H 4.875210 0.000000 8 H 2.179464 4.770865 0.000000 9 H 3.437625 2.453153 2.491507 0.000000 10 C 4.228752 1.082599 4.592838 2.663955 0.000000 11 C 3.693373 3.962547 5.303417 4.633335 2.882339 12 H 2.135010 5.590339 4.304887 5.002377 4.641310 13 H 1.087669 5.935075 2.463477 4.306827 5.314687 14 H 4.615551 3.710949 6.008968 4.923589 2.681993 15 O 6.347437 3.058339 6.850608 5.010673 2.942266 16 O 4.562410 3.730466 5.784728 4.784350 2.900868 17 S 5.013821 2.810764 5.699644 4.209191 2.348772 18 H 4.934684 1.792940 5.556059 3.700420 1.085085 19 H 4.052862 5.024546 5.923598 5.576177 3.949556 11 12 13 14 15 11 C 0.000000 12 H 2.660342 0.000000 13 H 4.591066 2.495357 0.000000 14 H 1.083913 3.719271 5.570525 0.000000 15 O 4.146521 6.298790 7.357859 3.691510 0.000000 16 O 2.077073 3.949093 5.467765 2.207184 2.598271 17 S 3.102254 4.963602 5.993181 2.985859 1.427888 18 H 2.706273 4.940095 6.016158 2.111984 2.809316 19 H 1.083784 2.462793 4.774941 1.811210 4.848775 16 17 18 19 16 O 0.000000 17 S 1.453969 0.000000 18 H 2.876704 2.521591 0.000000 19 H 2.489391 3.796055 3.734353 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 -2.718868 -1.139396 -0.451048 2 6 0 -1.565730 -1.555253 0.124599 3 6 0 -0.584627 -0.606509 0.646243 4 6 0 -0.885267 0.815387 0.513818 5 6 0 -2.130251 1.197472 -0.143318 6 6 0 -3.010542 0.271810 -0.592811 7 1 0 0.889588 -2.095855 1.124986 8 1 0 -3.458067 -1.848664 -0.823846 9 1 0 -1.337246 -2.614429 0.236027 10 6 0 0.631685 -1.044608 1.105296 11 6 0 0.043133 1.765528 0.851102 12 1 0 -2.327532 2.265005 -0.247941 13 1 0 -3.947510 0.553318 -1.068065 14 1 0 0.867396 1.592486 1.533388 15 8 0 3.255035 -0.651026 -0.167519 16 8 0 1.459081 1.186440 -0.553883 17 16 0 1.983888 -0.168593 -0.603761 18 1 0 1.247252 -0.469271 1.789016 19 1 0 -0.066196 2.805005 0.564530 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115666 0.6908766 0.5919540 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 337.3202376403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise to berry TS\optimise to berry.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) = -0.372780325017E-02 A.U. after 2 cycles NFock= 1 Conv=0.72D-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=3.23D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.13D-02 Max=7.45D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.19D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.88D-09 Max=3.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.15 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 -- -1.16872 -1.10168 -1.08054 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74769 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59375 -0.56143 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51313 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38037 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13865 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18549 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20568 0.20983 0.21086 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27920 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055068 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259832 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795416 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142682 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069725 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221181 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 O 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 S 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 0.823303 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858730 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543566 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.088955 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856685 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 O 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 S 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 0.845511 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852420 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633235 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638826 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801810 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821407 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852238 Mulliken charges: 1 1 C -0.055068 2 C -0.259832 3 C 0.204584 4 C -0.142682 5 C -0.069725 6 C -0.221181 7 H 0.176697 8 H 0.141270 9 H 0.160590 10 C -0.543566 11 C -0.088955 12 H 0.143315 13 H 0.154489 14 H 0.147580 15 O -0.633235 16 O -0.638826 17 S 1.198190 18 H 0.178593 19 H 0.147762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086201 2 C -0.099243 3 C 0.204584 4 C -0.142682 5 C 0.073590 6 C -0.066692 10 C -0.188276 11 C 0.206387 15 O -0.633235 16 O -0.638826 17 S 1.198190 APT charges: 1 1 C 0.118708 2 C -0.407902 3 C 0.489167 4 C -0.430408 5 C 0.039303 6 C -0.439130 7 H 0.227702 8 H 0.172896 9 H 0.183929 10 C -0.885781 11 C 0.039746 12 H 0.161246 13 H 0.201015 14 H 0.129395 15 O -0.836057 16 O -0.536308 17 S 1.399924 18 H 0.186831 19 H 0.185699 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291604 2 C -0.223973 3 C 0.489167 4 C -0.430408 5 C 0.200549 6 C -0.238115 10 C -0.471248 11 C 0.354840 15 O -0.836057 16 O -0.536308 17 S 1.399924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8212 Y= 0.5588 Z= -0.3797 Tot= 2.9009 N-N= 3.373202376403D+02 E-N=-6.031572091127D+02 KE=-3.430478705538D+01 Exact polarizability: 160.012 -11.120 117.246 17.427 0.064 47.196 Approx polarizability: 127.302 -14.942 106.600 18.787 -1.832 37.932 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 --- -352.3672 -0.9429 -0.6504 -0.0421 0.2382 0.5499 Low frequencies --- 1.7228 66.1258 96.0570 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2936448 37.4108066 41.2584125 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 -- -352.3672 66.1258 96.0569 Red. masses -- 7.2586 7.5133 5.8477 Frc consts -- 0.5310 0.0194 0.0318 IR Inten -- 33.4168 3.0392 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.05 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 16 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 17 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 18 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 19 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 4 5 6 A A A Frequencies -- 107.8339 158.4230 218.3695 Red. masses -- 4.9980 13.1286 5.5509 Frc consts -- 0.0342 0.1941 0.1560 IR Inten -- 3.9357 6.9546 38.9295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 8 1 -0.11 0.09 0.08 0.01 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 16 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 17 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 18 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 19 1 0.11 -0.09 0.17 0.04 -0.01 0.14 -0.22 0.13 0.33 7 8 9 A A A Frequencies -- 239.3156 291.8538 304.0676 Red. masses -- 3.7035 10.5565 10.8593 Frc consts -- 0.1250 0.5298 0.5916 IR Inten -- 8.3176 42.1606 109.4732 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 8 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 9 1 -0.22 0.00 0.38 0.04 0.00 -0.04 -0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 0.06 0.18 0.05 -0.12 -0.18 11 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 12 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 13 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 14 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 15 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 16 8 0.05 0.03 -0.01 0.27 0.00 0.39 0.46 0.19 -0.20 17 16 0.08 0.04 -0.04 -0.08 -0.16 -0.29 -0.25 -0.13 0.21 18 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 19 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 10 11 12 A A A Frequencies -- 348.0590 419.6574 436.5900 Red. masses -- 2.7388 2.6538 2.5805 Frc consts -- 0.1955 0.2754 0.2898 IR Inten -- 15.6880 4.4693 8.3233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.13 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 15 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 16 8 0.05 0.04 -0.10 -0.01 0.00 -0.03 0.02 0.01 0.00 17 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 18 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 19 1 0.28 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 13 14 15 A A A Frequencies -- 448.3120 489.4221 558.2236 Red. masses -- 2.8243 4.8028 6.7798 Frc consts -- 0.3344 0.6778 1.2447 IR Inten -- 7.6038 0.5118 1.3809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 17 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 19 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 16 17 18 A A A Frequencies -- 707.6572 712.7488 747.5926 Red. masses -- 1.4330 1.7114 1.1255 Frc consts -- 0.4228 0.5122 0.3706 IR Inten -- 21.3131 0.7872 7.5537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.06 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.08 0.01 0.14 0.06 0.01 -0.13 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.13 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.08 0.05 0.00 -0.10 13 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.40 0.08 0.52 0.21 -0.09 -0.28 -0.13 0.04 0.18 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.02 -0.03 0.01 0.23 0.07 -0.28 0.29 0.19 -0.47 19 1 0.31 -0.08 -0.42 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 20 21 A A A Frequencies -- 813.7961 822.3880 855.4358 Red. masses -- 1.2857 5.2269 2.8847 Frc consts -- 0.5017 2.0828 1.2437 IR Inten -- 51.6311 5.3971 28.8913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.15 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 0.02 16 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 22 23 24 A A A Frequencies -- 893.2522 897.8370 945.4815 Red. masses -- 4.4838 1.5965 1.5380 Frc consts -- 2.1079 0.7583 0.8100 IR Inten -- 84.5607 15.9166 6.2989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.01 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 0.02 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 0.10 -0.08 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 0.07 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 -0.25 0.07 0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 -0.21 -0.10 0.25 0.16 0.01 -0.33 0.01 0.03 0.11 14 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 16 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 17 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 18 1 -0.14 -0.12 0.31 0.15 -0.06 -0.06 -0.46 0.40 -0.05 19 1 -0.05 0.18 0.30 0.03 0.06 0.10 0.24 0.12 0.20 25 26 27 A A A Frequencies -- 955.6371 962.5820 985.6946 Red. masses -- 1.5447 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0160 1.4678 3.7805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 16 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 19 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 28 29 30 A A A Frequencies -- 1040.5399 1058.0459 1106.3768 Red. masses -- 1.3835 1.2668 1.7928 Frc consts -- 0.8825 0.8355 1.2930 IR Inten -- 122.3979 19.9414 4.0107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 16 8 0.03 -0.06 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 17 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 19 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9213 1178.4706 1194.4428 Red. masses -- 1.3703 11.5139 1.0587 Frc consts -- 1.0994 9.4213 0.8900 IR Inten -- 12.0270 266.8299 1.8228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 0.01 0.02 0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 0.04 0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 0.03 0.01 0.25 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 -0.13 0.19 -0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 0.11 0.02 0.07 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 0.04 -0.05 -0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 -0.18 -0.07 -0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 0.05 0.21 0.03 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 -0.19 0.09 0.24 0.00 -0.04 -0.01 15 8 -0.02 0.01 -0.01 0.47 -0.18 0.16 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.11 -0.30 -0.01 0.00 0.00 0.00 17 16 0.01 -0.01 0.00 -0.29 0.24 -0.07 0.00 0.00 0.00 18 1 -0.04 0.05 -0.01 -0.11 -0.12 0.20 -0.03 0.03 -0.01 19 1 -0.16 -0.07 -0.08 -0.18 -0.02 0.14 0.03 0.00 0.01 34 35 36 A A A Frequencies -- 1271.4478 1301.9094 1322.5691 Red. masses -- 1.3233 1.1477 1.2029 Frc consts -- 1.2604 1.1461 1.2397 IR Inten -- 1.0040 27.1182 23.0393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 19 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 37 38 39 A A A Frequencies -- 1359.6784 1382.1629 1448.0967 Red. masses -- 1.9054 1.9547 6.5193 Frc consts -- 2.0755 2.2001 8.0546 IR Inten -- 7.1976 14.5801 16.7356 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 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 8 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 -0.01 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 19 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 40 41 42 A A A Frequencies -- 1572.5355 1650.9695 1658.6985 Red. masses -- 8.3307 9.6256 9.8553 Frc consts -- 12.1376 15.4582 15.9756 IR Inten -- 140.4339 98.6668 18.0420 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 11 6 -0.15 -0.24 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 19 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 43 44 45 A A A Frequencies -- 1734.2449 2707.7578 2709.9017 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0365 4.7355 4.7331 IR Inten -- 48.7315 34.7272 63.7143 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -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 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 19 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 46 47 48 A A A Frequencies -- 2743.8969 2746.8359 2756.4957 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5519 50.1971 71.7561 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 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 0.00 -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 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.07 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 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 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.2149 2765.5637 2775.9884 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7462 4.8426 4.7895 IR Inten -- 225.0875 209.6349 111.8929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 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 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 19 1 -0.07 0.70 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 897.181952612.248453048.78642 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.03316 0.02841 Rotational constants (GHZ): 2.01157 0.69088 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346302.0 (Joules/Mol) 82.76817 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.14 138.20 155.15 227.94 314.18 (Kelvin) 344.32 419.91 437.48 500.78 603.79 628.15 645.02 704.17 803.16 1018.16 1025.49 1075.62 1170.87 1183.23 1230.78 1285.19 1291.79 1360.34 1374.95 1384.94 1418.19 1497.10 1522.29 1591.83 1678.94 1695.55 1718.53 1829.33 1873.15 1902.88 1956.27 1988.62 2083.49 2262.53 2375.37 2386.49 2495.19 3895.85 3898.94 3947.85 3952.08 3965.98 3972.77 3979.02 3994.02 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095807 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.222 99.472 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.347 Vibrational 87.408 32.261 27.860 Vibration 1 0.598 1.970 4.265 Vibration 2 0.603 1.952 3.533 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.394 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.390 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.273 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.854590D-44 -44.068242 -101.470878 Total V=0 0.399187D+17 16.601176 38.225620 Vib (Bot) 0.104324D-57 -57.981614 -133.507600 Vib (Bot) 1 0.312054D+01 0.494230 1.138007 Vib (Bot) 2 0.213812D+01 0.330032 0.759926 Vib (Bot) 3 0.190019D+01 0.278798 0.641956 Vib (Bot) 4 0.127673D+01 0.106099 0.244301 Vib (Bot) 5 0.906438D+00 -0.042662 -0.098232 Vib (Bot) 6 0.819595D+00 -0.086400 -0.198944 Vib (Bot) 7 0.654573D+00 -0.184042 -0.423772 Vib (Bot) 8 0.624003D+00 -0.204813 -0.471600 Vib (Bot) 9 0.530748D+00 -0.275112 -0.633468 Vib (Bot) 10 0.418521D+00 -0.378283 -0.871029 Vib (Bot) 11 0.397030D+00 -0.401177 -0.923743 Vib (Bot) 12 0.383041D+00 -0.416754 -0.959613 Vib (Bot) 13 0.338950D+00 -0.469864 -1.081903 Vib (Bot) 14 0.278905D+00 -0.554544 -1.276885 Vib (V=0) 0.487309D+03 2.687804 6.188898 Vib (V=0) 1 0.366035D+01 0.563522 1.297558 Vib (V=0) 2 0.269580D+01 0.430688 0.991696 Vib (V=0) 3 0.246488D+01 0.391795 0.902141 Vib (V=0) 4 0.187114D+01 0.272107 0.626550 Vib (V=0) 5 0.153520D+01 0.186164 0.428658 Vib (V=0) 6 0.146007D+01 0.164374 0.378485 Vib (V=0) 7 0.132369D+01 0.121786 0.280424 Vib (V=0) 8 0.129961D+01 0.113814 0.262066 Vib (V=0) 9 0.122917D+01 0.089613 0.206342 Vib (V=0) 10 0.115204D+01 0.061469 0.141537 Vib (V=0) 11 0.113846D+01 0.056318 0.129678 Vib (V=0) 12 0.112986D+01 0.053024 0.122092 Vib (V=0) 13 0.110406D+01 0.042992 0.098993 Vib (V=0) 14 0.107253D+01 0.030408 0.070018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956880D+06 5.980857 13.771433 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004811 0.000006716 -0.000002126 2 6 0.000006515 0.000001128 0.000004152 3 6 -0.000016511 0.000009812 -0.000009739 4 6 -0.000026691 -0.000029221 -0.000002431 5 6 0.000009376 0.000002945 0.000008228 6 6 -0.000002299 -0.000009396 -0.000002082 7 1 0.000000943 0.000002578 -0.000002114 8 1 0.000000170 0.000000036 -0.000000125 9 1 -0.000000005 0.000000082 -0.000000235 10 6 0.000024550 0.000009475 -0.000004629 11 6 0.000050786 0.000004459 -0.000038148 12 1 -0.000000328 -0.000000151 0.000000357 13 1 0.000000147 0.000000010 -0.000000013 14 1 -0.000003868 -0.000001414 0.000009286 15 8 -0.000001117 -0.000000744 0.000002919 16 8 -0.000026194 0.000039970 0.000020747 17 16 -0.000004455 -0.000037986 0.000009943 18 1 -0.000001966 -0.000002188 -0.000000834 19 1 -0.000004243 0.000003890 0.000006844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050786 RMS 0.000014322 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069205 RMS 0.000014761 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04936 0.00559 0.00718 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02252 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04261 Eigenvalues --- 0.04719 0.06361 0.07160 0.08028 0.08479 Eigenvalues --- 0.10303 0.10761 0.10943 0.11130 0.11243 Eigenvalues --- 0.11386 0.14281 0.14804 0.14990 0.16466 Eigenvalues --- 0.20337 0.24769 0.26095 0.26240 0.26409 Eigenvalues --- 0.26901 0.27405 0.27554 0.27994 0.28045 Eigenvalues --- 0.31113 0.40353 0.41660 0.43520 0.45665 Eigenvalues --- 0.49730 0.64043 0.64523 0.67266 0.71104 Eigenvalues --- 0.96971 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R19 1 -0.74595 0.32275 0.27502 -0.21002 0.16813 D28 A29 R7 R6 R9 1 -0.16617 -0.15400 0.12919 -0.11385 0.11307 Angle between quadratic step and forces= 101.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024151 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 0.00001 0.00000 -0.00002 -0.00002 2.55917 R2 2.73630 0.00000 0.00000 0.00003 0.00003 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76106 -0.00001 0.00000 0.00003 0.00003 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75778 -0.00002 0.00000 0.00007 0.00007 2.75785 R7 2.59249 0.00001 0.00000 -0.00009 -0.00009 2.59240 R8 2.75654 -0.00001 0.00000 0.00003 0.00003 2.75657 R9 2.59000 0.00002 0.00000 -0.00007 -0.00007 2.58993 R10 2.55903 0.00001 0.00000 -0.00002 -0.00002 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04582 0.00000 0.00000 -0.00001 -0.00001 2.04580 R14 2.05051 0.00000 0.00000 -0.00003 -0.00003 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92510 -0.00004 0.00000 0.00092 0.00092 3.92602 R17 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R18 2.69832 0.00000 0.00000 -0.00004 -0.00004 2.69828 R19 2.74760 0.00003 0.00000 -0.00007 -0.00007 2.74753 A1 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A8 2.10301 0.00002 0.00000 0.00002 0.00002 2.10303 A9 2.12252 -0.00002 0.00000 0.00000 0.00000 2.12252 A10 2.06226 0.00001 0.00000 -0.00001 -0.00001 2.06225 A11 2.11014 -0.00004 0.00000 0.00002 0.00002 2.11016 A12 2.10298 0.00003 0.00000 0.00001 0.00001 2.10299 A13 2.12386 -0.00001 0.00000 0.00000 0.00000 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00002 -0.00002 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12632 0.00000 0.00000 0.00006 0.00006 2.12638 A20 2.14657 0.00000 0.00000 0.00007 0.00007 2.14664 A21 1.94794 0.00000 0.00000 0.00004 0.00004 1.94797 A22 2.16440 -0.00001 0.00000 -0.00002 -0.00002 2.16438 A23 1.67301 -0.00004 0.00000 0.00004 0.00004 1.67305 A24 2.13117 0.00001 0.00000 0.00005 0.00005 2.13122 A25 1.43324 0.00000 0.00000 -0.00035 -0.00035 1.43289 A26 1.97825 0.00000 0.00000 -0.00002 -0.00002 1.97823 A27 1.72876 0.00004 0.00000 0.00026 0.00026 1.72903 A28 2.12833 -0.00007 0.00000 -0.00010 -0.00010 2.12823 A29 2.24685 0.00000 0.00000 0.00012 0.00012 2.24697 D1 0.02016 0.00000 0.00000 -0.00003 -0.00003 0.02013 D2 3.14136 0.00000 0.00000 -0.00003 -0.00003 3.14134 D3 -3.12232 0.00000 0.00000 -0.00002 -0.00002 -3.12234 D4 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D5 -0.00489 0.00000 0.00000 0.00004 0.00004 -0.00484 D6 3.13475 0.00000 0.00000 0.00006 0.00006 3.13481 D7 3.13756 0.00000 0.00000 0.00003 0.00003 3.13759 D8 -0.00599 0.00000 0.00000 0.00005 0.00005 -0.00595 D9 -0.00998 0.00000 0.00000 -0.00007 -0.00007 -0.01004 D10 -3.02966 0.00001 0.00000 -0.00017 -0.00017 -3.02983 D11 -3.13203 0.00000 0.00000 -0.00007 -0.00007 -3.13211 D12 0.13147 0.00001 0.00000 -0.00018 -0.00018 0.13130 D13 -0.01422 0.00000 0.00000 0.00015 0.00015 -0.01407 D14 -3.02256 0.00000 0.00000 0.00007 0.00007 -3.02249 D15 3.00401 -0.00001 0.00000 0.00025 0.00025 3.00427 D16 -0.00433 -0.00001 0.00000 0.00018 0.00018 -0.00415 D17 -0.03366 0.00000 0.00000 0.00007 0.00007 -0.03359 D18 -2.77178 0.00000 0.00000 -0.00047 -0.00047 -2.77225 D19 -3.04826 0.00001 0.00000 -0.00004 -0.00004 -3.04830 D20 0.49680 0.00000 0.00000 -0.00057 -0.00057 0.49622 D21 0.02968 0.00001 0.00000 -0.00014 -0.00014 0.02953 D22 -3.12309 0.00000 0.00000 -0.00013 -0.00013 -3.12322 D23 3.03858 0.00000 0.00000 -0.00007 -0.00007 3.03852 D24 -0.11418 -0.00001 0.00000 -0.00005 -0.00005 -0.11423 D25 -0.39462 -0.00001 0.00000 0.00034 0.00034 -0.39428 D26 1.07894 -0.00003 0.00000 -0.00006 -0.00006 1.07889 D27 2.90351 -0.00001 0.00000 0.00030 0.00030 2.90380 D28 2.88333 0.00000 0.00000 0.00026 0.00026 2.88359 D29 -1.92629 -0.00003 0.00000 -0.00014 -0.00014 -1.92643 D30 -0.10173 -0.00001 0.00000 0.00022 0.00022 -0.10151 D31 -0.02047 0.00000 0.00000 0.00005 0.00005 -0.02043 D32 3.12315 0.00000 0.00000 0.00003 0.00003 3.12319 D33 3.13277 0.00000 0.00000 0.00003 0.00003 3.13280 D34 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D35 -0.98882 0.00001 0.00000 0.00036 0.00036 -0.98846 D36 1.16848 0.00000 0.00000 0.00033 0.00033 1.16881 D37 3.13236 0.00000 0.00000 0.00024 0.00024 3.13260 D38 -1.82015 0.00001 0.00000 -0.00027 -0.00027 -1.82041 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy= 2.191821D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0771 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4279 -DE/DX = 0.0 ! ! R19 R(16,17) 1.454 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8241 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5293 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6466 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6093 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3782 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0028 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5126 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4936 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1589 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9023 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4919 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6884 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9996 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3088 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1824 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.94 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8775 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8292 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.9896 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6085 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0108 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8564 -DE/DX = 0.0 ! ! A24 A(4,11,19) 122.107 -DE/DX = 0.0 ! ! A25 A(14,11,16) 82.1184 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3454 -DE/DX = 0.0 ! ! A27 A(16,11,19) 99.0509 -DE/DX = 0.0 ! ! A28 A(11,16,17) 121.9442 -DE/DX = -0.0001 ! ! A29 A(15,17,16) 128.7351 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.155 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9868 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8957 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0639 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2799 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6079 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7688 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3433 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5716 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5866 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4523 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5328 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8149 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.18 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1171 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.248 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9284 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -158.8116 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6524 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 28.4644 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.7004 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.94 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0981 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5423 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.61 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 61.819 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.3586 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2026 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -110.3684 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -5.8287 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1731 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9435 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4947 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3887 -DE/DX = 0.0 ! ! D35 D(4,11,16,17) -56.655 -DE/DX = 0.0 ! ! D36 D(14,11,16,17) 66.9488 -DE/DX = 0.0 ! ! D37 D(19,11,16,17) 179.4711 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 11:16:27 2017.