Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7232. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\xylylene electrocyclic guess TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.70168 -1.4345 0.13997 C -0.51576 -0.71508 -0.0331 C -0.51576 0.71507 0.03313 C 0.70166 1.43452 -0.13997 C 1.86816 0.71322 -0.09299 C 1.86818 -0.71318 0.09299 H 0.68617 -2.51294 0.26155 H 0.68613 2.51295 -0.26156 H 2.83212 1.21153 -0.1815 H 2.83214 -1.21148 0.1815 C -1.8538 1.0596 0.29532 H -2.40417 0.65852 1.13357 H -2.31609 1.9266 -0.14866 C -1.85372 -1.05962 -0.29534 H -2.40411 -0.65864 -1.13362 H -2.316 -1.92661 0.14868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4247 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3723 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4317 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4063 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4247 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.4063 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3723 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4385 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0782 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0782 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1806 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.208 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.5644 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9217 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 135.3946 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 104.6769 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9225 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 104.6758 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 135.3949 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1803 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.2082 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 122.5645 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7109 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.6144 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.6685 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7109 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.6143 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6685 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 122.5859 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 121.8812 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 113.5616 calculate D2E/DX2 analytically ! ! A22 A(2,14,15) 122.5903 calculate D2E/DX2 analytically ! ! A23 A(2,14,16) 121.8799 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 113.5585 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -12.9677 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 165.9204 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.4635 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -11.6484 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.3503 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -177.7189 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.8573 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2119 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 19.2247 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -159.9719 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -159.9682 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) 20.8352 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) -124.3436 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) 38.6473 calculate D2E/DX2 analytically ! ! D15 D(3,2,14,15) 54.6603 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,16) -142.3489 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -12.9688 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 169.4624 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) 165.9243 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,8) -11.6444 calculate D2E/DX2 analytically ! ! D21 D(2,3,11,12) 54.657 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,13) -142.3519 calculate D2E/DX2 analytically ! ! D23 D(4,3,11,12) -124.3514 calculate D2E/DX2 analytically ! ! D24 D(4,3,11,13) 38.6397 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 1.3514 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -177.7179 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) 178.8583 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) -0.211 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 4.5829 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -176.3216 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -176.3215 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 2.774 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701682 -1.434502 0.139971 2 6 0 -0.515761 -0.715078 -0.033103 3 6 0 -0.515764 0.715069 0.033129 4 6 0 0.701659 1.434515 -0.139970 5 6 0 1.868164 0.713216 -0.092993 6 6 0 1.868175 -0.713184 0.092992 7 1 0 0.686171 -2.512939 0.261548 8 1 0 0.686127 2.512949 -0.261562 9 1 0 2.832120 1.211525 -0.181504 10 1 0 2.832139 -1.211479 0.181500 11 6 0 -1.853802 1.059602 0.295321 12 1 0 -2.404166 0.658520 1.133568 13 1 0 -2.316088 1.926602 -0.148660 14 6 0 -1.853719 -1.059624 -0.295338 15 1 0 -2.404108 -0.658640 -1.133617 16 1 0 -2.316000 -1.926613 0.148677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424673 0.000000 3 C 2.472700 1.431680 0.000000 4 C 2.882642 2.472707 1.424670 0.000000 5 C 2.455126 2.779696 2.387263 1.372302 0.000000 6 C 1.372302 2.387269 2.779686 2.455126 1.438474 7 H 1.085379 2.182605 3.452080 3.967852 3.454111 8 H 3.967851 3.452084 2.182603 1.085378 2.159784 9 H 3.412268 3.865505 3.391292 2.142502 1.088741 10 H 2.142501 3.391298 3.865496 3.412268 2.170033 11 C 3.574239 2.246710 1.406340 2.619240 3.758165 12 H 3.874825 2.610357 2.186373 3.445318 4.445250 13 H 4.526286 3.198907 2.177619 3.057617 4.356991 14 C 2.619180 1.406275 2.246675 3.574189 4.127508 15 H 3.445275 2.186360 2.610405 3.874845 4.606213 16 H 3.057557 2.177549 3.198857 4.526231 4.953214 6 7 8 9 10 6 C 0.000000 7 H 2.159783 0.000000 8 H 3.454111 5.053038 0.000000 9 H 2.170033 4.321229 2.511055 0.000000 10 H 1.088742 2.511052 4.321231 2.450045 0.000000 11 C 4.127568 4.383566 2.978855 4.712569 5.208532 12 H 4.606221 4.513176 3.864609 5.427147 5.641119 13 H 4.953274 5.375068 3.061020 5.197736 6.038278 14 C 3.758100 2.978806 4.383519 5.208470 4.712505 15 H 4.445216 3.864548 4.513204 5.641110 5.427103 16 H 4.356929 3.060972 5.375014 6.038217 5.197675 11 12 13 14 15 11 C 0.000000 12 H 1.080012 0.000000 13 H 1.078201 1.805519 0.000000 14 C 2.199999 2.301474 3.025367 0.000000 15 H 2.301533 2.622029 2.767917 1.080013 0.000000 16 H 3.025328 2.767796 3.864670 1.078204 1.805491 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701682 -1.434502 -0.139971 2 6 0 0.515761 -0.715078 0.033103 3 6 0 0.515764 0.715069 -0.033129 4 6 0 -0.701659 1.434515 0.139970 5 6 0 -1.868164 0.713216 0.092993 6 6 0 -1.868175 -0.713184 -0.092992 7 1 0 -0.686171 -2.512939 -0.261548 8 1 0 -0.686127 2.512949 0.261562 9 1 0 -2.832120 1.211524 0.181504 10 1 0 -2.832139 -1.211480 -0.181500 11 6 0 1.853802 1.059602 -0.295321 12 1 0 2.404166 0.658520 -1.133568 13 1 0 2.316088 1.926602 0.148660 14 6 0 1.853719 -1.059624 0.295338 15 1 0 2.404108 -0.658640 1.133617 16 1 0 2.316000 -1.926613 -0.148677 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8728362 2.2012169 1.4488131 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.7029027446 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.148221575537 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 1.0060 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.98D-03 Max=3.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.45D-04 Max=5.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=1.15D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.88D-05 Max=2.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.98D-06 Max=5.09D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-06 Max=1.53D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=3.46D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 36 RMS=7.60D-08 Max=8.64D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 8 RMS=1.82D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.49D-09 Max=2.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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) Virtual (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 -- -1.10397 -1.02557 -0.95907 -0.86562 -0.84893 Alpha occ. eigenvalues -- -0.75481 -0.72121 -0.62545 -0.57992 -0.57479 Alpha occ. eigenvalues -- -0.55704 -0.52587 -0.51363 -0.49096 -0.46149 Alpha occ. eigenvalues -- -0.44876 -0.43411 -0.37107 -0.33931 -0.31220 Alpha virt. eigenvalues -- -0.02345 0.02331 0.03284 0.09672 0.14950 Alpha virt. eigenvalues -- 0.16513 0.17656 0.18118 0.18186 0.19820 Alpha virt. eigenvalues -- 0.20068 0.21485 0.21679 0.22082 0.22224 Alpha virt. eigenvalues -- 0.22757 0.22871 0.23016 0.23374 0.23651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154679 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.997698 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.997696 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154686 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143851 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143856 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.849193 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849192 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856463 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856462 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.302036 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838684 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.857386 0.000000 0.000000 0.000000 14 C 0.000000 4.302055 0.000000 0.000000 15 H 0.000000 0.000000 0.838679 0.000000 16 H 0.000000 0.000000 0.000000 0.857385 Mulliken charges: 1 1 C -0.154679 2 C 0.002302 3 C 0.002304 4 C -0.154686 5 C -0.143851 6 C -0.143856 7 H 0.150807 8 H 0.150808 9 H 0.143537 10 H 0.143538 11 C -0.302036 12 H 0.161316 13 H 0.142614 14 C -0.302055 15 H 0.161321 16 H 0.142615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003872 2 C 0.002302 3 C 0.002304 4 C -0.003877 5 C -0.000314 6 C -0.000319 11 C 0.001894 14 C 0.001882 APT charges: 1 1 C -0.154679 2 C 0.002302 3 C 0.002304 4 C -0.154686 5 C -0.143851 6 C -0.143856 7 H 0.150807 8 H 0.150808 9 H 0.143537 10 H 0.143538 11 C -0.302036 12 H 0.161316 13 H 0.142614 14 C -0.302055 15 H 0.161321 16 H 0.142615 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003872 2 C 0.002302 3 C 0.002304 4 C -0.003877 5 C -0.000314 6 C -0.000319 11 C 0.001894 14 C 0.001882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4866 Y= 0.0000 Z= 0.0000 Tot= 0.4866 N-N= 1.887029027446D+02 E-N=-3.272495500968D+02 KE=-2.483230017990D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.208 0.001 83.464 0.000 -1.402 13.673 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 0.000077583 0.000019397 0.000015437 2 6 0.000066617 0.000045065 -0.000002127 3 6 0.000010418 -0.000024516 0.000005768 4 6 0.000074965 -0.000020093 -0.000011387 5 6 -0.000050985 0.000053179 0.000003830 6 6 -0.000051389 -0.000053519 -0.000003414 7 1 0.000000166 0.000001395 0.000002529 8 1 0.000000186 -0.000000975 -0.000002562 9 1 -0.000001038 -0.000000879 -0.000006239 10 1 -0.000001163 0.000000968 0.000005680 11 6 0.000000832 0.003529608 0.000973641 12 1 -0.000020616 -0.000008270 -0.000020586 13 1 -0.000011995 0.000007310 0.000017565 14 6 -0.000060514 -0.003550407 -0.000980874 15 1 -0.000018717 0.000013212 0.000021225 16 1 -0.000014350 -0.000011474 -0.000018486 ------------------------------------------------------------------- Cartesian Forces: Max 0.003550407 RMS 0.000750158 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005072963 RMS 0.001236747 Search for a saddle point. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.32232 0.00850 0.01113 0.01345 0.01465 Eigenvalues --- 0.02017 0.02371 0.02730 0.02925 0.03182 Eigenvalues --- 0.03329 0.04053 0.04322 0.08717 0.08735 Eigenvalues --- 0.09616 0.10208 0.10419 0.10542 0.10687 Eigenvalues --- 0.11025 0.12829 0.12906 0.15160 0.15278 Eigenvalues --- 0.20212 0.25955 0.26436 0.26488 0.26540 Eigenvalues --- 0.27269 0.27531 0.27877 0.28154 0.31585 Eigenvalues --- 0.36533 0.44737 0.45793 0.58680 0.60570 Eigenvalues --- 0.66384 0.71993 Eigenvectors required to have negative eigenvalues: A8 A6 A9 A5 D21 1 0.40019 0.40016 -0.32040 -0.32038 -0.24156 D15 R4 R7 R5 D23 1 -0.24155 0.23827 -0.21608 -0.21605 -0.21051 RFO step: Lambda0=1.830291067D-04 Lambda=-2.01508121D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00825190 RMS(Int)= 0.00005334 Iteration 2 RMS(Cart)= 0.00005632 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69224 0.00032 0.00000 -0.00232 -0.00232 2.68992 R2 2.59327 -0.00037 0.00000 0.00179 0.00179 2.59507 R3 2.05107 0.00000 0.00000 0.00003 0.00003 2.05110 R4 2.70548 0.00416 0.00000 -0.00263 -0.00263 2.70285 R5 2.65748 0.00114 0.00000 0.00564 0.00564 2.66312 R6 2.69224 0.00032 0.00000 -0.00231 -0.00231 2.68992 R7 2.65760 0.00108 0.00000 0.00552 0.00552 2.66312 R8 2.59328 -0.00037 0.00000 0.00179 0.00179 2.59507 R9 2.05107 0.00000 0.00000 0.00004 0.00004 2.05110 R10 2.71832 -0.00056 0.00000 -0.00272 -0.00272 2.71560 R11 2.05742 0.00000 0.00000 -0.00001 -0.00001 2.05742 R12 2.05742 0.00000 0.00000 -0.00001 -0.00001 2.05742 R13 2.04093 0.00000 0.00000 -0.00054 -0.00054 2.04038 R14 2.03750 0.00000 0.00000 -0.00085 -0.00085 2.03666 R15 2.04093 0.00000 0.00000 -0.00055 -0.00055 2.04038 R16 2.03751 0.00001 0.00000 -0.00085 -0.00085 2.03666 A1 2.04519 0.00093 0.00000 0.00035 0.00035 2.04554 A2 2.09803 -0.00047 0.00000 0.00063 0.00063 2.09866 A3 2.13915 -0.00048 0.00000 -0.00097 -0.00096 2.13819 A4 2.09303 -0.00109 0.00000 0.00097 0.00096 2.09399 A5 2.36308 -0.00399 0.00000 -0.00258 -0.00258 2.36050 A6 1.82696 0.00507 0.00000 0.00160 0.00160 1.82856 A7 2.09304 -0.00109 0.00000 0.00095 0.00095 2.09399 A8 1.82694 0.00507 0.00000 0.00162 0.00162 1.82856 A9 2.36309 -0.00399 0.00000 -0.00259 -0.00258 2.36050 A10 2.04518 0.00093 0.00000 0.00036 0.00036 2.04554 A11 2.09803 -0.00047 0.00000 0.00063 0.00063 2.09866 A12 2.13915 -0.00048 0.00000 -0.00097 -0.00097 2.13819 A13 2.12426 0.00010 0.00000 -0.00045 -0.00045 2.12381 A14 2.10512 -0.00005 0.00000 -0.00071 -0.00071 2.10440 A15 2.05370 -0.00005 0.00000 0.00116 0.00116 2.05486 A16 2.12426 0.00010 0.00000 -0.00045 -0.00045 2.12381 A17 2.10512 -0.00005 0.00000 -0.00071 -0.00071 2.10440 A18 2.05370 -0.00005 0.00000 0.00116 0.00116 2.05486 A19 2.13953 0.00001 0.00000 -0.00406 -0.00406 2.13547 A20 2.12723 0.00001 0.00000 0.00025 0.00025 2.12748 A21 1.98202 -0.00002 0.00000 0.00340 0.00340 1.98543 A22 2.13960 0.00001 0.00000 -0.00414 -0.00414 2.13547 A23 2.12721 0.00002 0.00000 0.00027 0.00027 2.12748 A24 1.98197 -0.00002 0.00000 0.00346 0.00346 1.98543 D1 -0.22633 -0.00022 0.00000 0.00479 0.00479 -0.22153 D2 2.89586 -0.00041 0.00000 0.00365 0.00365 2.89951 D3 2.95770 -0.00001 0.00000 0.00441 0.00441 2.96211 D4 -0.20330 -0.00020 0.00000 0.00327 0.00327 -0.20003 D5 0.02357 0.00007 0.00000 -0.00086 -0.00086 0.02271 D6 -3.10178 0.00017 0.00000 -0.00070 -0.00070 -3.10248 D7 3.12165 -0.00014 0.00000 -0.00043 -0.00043 3.12122 D8 -0.00370 -0.00004 0.00000 -0.00026 -0.00026 -0.00396 D9 0.33553 0.00012 0.00000 -0.00690 -0.00691 0.32863 D10 -2.79204 0.00033 0.00000 -0.00597 -0.00597 -2.79801 D11 -2.79197 0.00033 0.00000 -0.00603 -0.00603 -2.79800 D12 0.36364 0.00054 0.00000 -0.00510 -0.00510 0.35855 D13 -2.17020 0.00008 0.00000 0.01886 0.01886 -2.15135 D14 0.67452 0.00009 0.00000 0.01771 0.01771 0.69223 D15 0.95400 -0.00013 0.00000 0.01783 0.01783 0.97184 D16 -2.48446 -0.00011 0.00000 0.01669 0.01669 -2.46777 D17 -0.22635 -0.00022 0.00000 0.00481 0.00481 -0.22153 D18 2.95768 -0.00001 0.00000 0.00443 0.00443 2.96211 D19 2.89593 -0.00041 0.00000 0.00359 0.00359 2.89952 D20 -0.20323 -0.00020 0.00000 0.00321 0.00321 -0.20003 D21 0.95394 -0.00013 0.00000 0.01789 0.01789 0.97184 D22 -2.48451 -0.00011 0.00000 0.01674 0.01674 -2.46777 D23 -2.17034 0.00008 0.00000 0.01899 0.01899 -2.15136 D24 0.67439 0.00009 0.00000 0.01784 0.01783 0.69223 D25 0.02359 0.00007 0.00000 -0.00088 -0.00088 0.02271 D26 -3.10176 0.00017 0.00000 -0.00071 -0.00071 -3.10247 D27 3.12167 -0.00014 0.00000 -0.00045 -0.00044 3.12122 D28 -0.00368 -0.00004 0.00000 -0.00028 -0.00028 -0.00396 D29 0.07999 0.00022 0.00000 -0.00124 -0.00124 0.07875 D30 -3.07739 0.00012 0.00000 -0.00141 -0.00141 -3.07881 D31 -3.07739 0.00012 0.00000 -0.00142 -0.00141 -3.07881 D32 0.04841 0.00002 0.00000 -0.00159 -0.00159 0.04682 Item Value Threshold Converged? Maximum Force 0.005073 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.027687 0.001800 NO RMS Displacement 0.008255 0.001200 NO Predicted change in Energy=-9.434696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701470 -1.434245 0.134630 2 6 0 -0.514959 -0.714367 -0.033515 3 6 0 -0.514976 0.714350 0.033511 4 6 0 0.701437 1.434257 -0.134630 5 6 0 1.869102 0.712883 -0.089958 6 6 0 1.869119 -0.712843 0.089961 7 1 0 0.686523 -2.513240 0.251391 8 1 0 0.686465 2.513252 -0.251392 9 1 0 2.832485 1.212761 -0.175774 10 1 0 2.832513 -1.212698 0.175781 11 6 0 -1.855844 1.061798 0.293064 12 1 0 -2.400258 0.671721 1.139974 13 1 0 -2.320122 1.920704 -0.163311 14 6 0 -1.855816 -1.061847 -0.293077 15 1 0 -2.400234 -0.671783 -1.139992 16 1 0 -2.320077 -1.920763 0.163295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423445 0.000000 3 C 2.471118 1.430289 0.000000 4 C 2.881112 2.471119 1.423445 0.000000 5 C 2.454376 2.779204 2.387273 1.373251 0.000000 6 C 1.373251 2.387274 2.779204 2.454376 1.437034 7 H 1.085397 2.181897 3.450857 3.966355 3.452953 8 H 3.966355 3.450857 2.181897 1.085397 2.160097 9 H 3.412362 3.865157 3.390827 2.142924 1.088737 10 H 2.142924 3.390827 3.865157 3.412362 2.169479 11 C 3.577036 2.249309 1.409261 2.619414 3.760807 12 H 3.881562 2.617760 2.186405 3.438980 4.443182 13 H 4.524872 3.196726 2.180041 3.060599 4.360483 14 C 2.619414 1.409260 2.249309 3.577036 4.131095 15 H 3.438979 2.186405 2.617761 3.881561 4.609458 16 H 3.060600 2.180041 3.196726 4.524872 4.954741 6 7 8 9 10 6 C 0.000000 7 H 2.160097 0.000000 8 H 3.452953 5.051575 0.000000 9 H 2.169479 4.320961 2.510458 0.000000 10 H 1.088737 2.510458 4.320961 2.450804 0.000000 11 C 4.131096 4.387057 2.977664 4.714131 5.212272 12 H 4.609460 4.523469 3.854217 5.422685 5.644696 13 H 4.954741 5.373244 3.065687 5.201029 6.040103 14 C 3.760806 2.977663 4.387056 5.212271 4.714130 15 H 4.443179 3.854216 4.523468 5.644694 5.422682 16 H 4.360483 3.065687 5.373244 6.040103 5.201029 11 12 13 14 15 11 C 0.000000 12 H 1.079724 0.000000 13 H 1.077753 1.806913 0.000000 14 C 2.203050 2.314154 3.021263 0.000000 15 H 2.314155 2.646365 2.771518 1.079724 0.000000 16 H 3.021262 2.771517 3.855326 1.077753 1.806912 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701552 -1.433961 -0.137682 2 6 0 0.514869 -0.714428 0.031991 3 6 0 0.514869 0.714428 -0.031994 4 6 0 -0.701552 1.433961 0.137682 5 6 0 -1.869209 0.712670 0.091477 6 6 0 -1.869209 -0.712670 -0.091476 7 1 0 -0.686593 -2.512705 -0.256740 8 1 0 -0.686592 2.512705 0.256740 9 1 0 -2.832598 1.212353 0.178359 10 1 0 -2.832598 -1.212353 -0.178357 11 6 0 1.855733 1.062444 -0.290809 12 1 0 2.400149 0.674176 -1.138549 13 1 0 2.320001 1.920381 0.167391 14 6 0 1.855731 -1.062444 0.290811 15 1 0 2.400146 -0.674177 1.138552 16 1 0 2.320001 -1.920381 -0.167389 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8727880 2.1994186 1.4475301 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.6690685714 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic guess TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000617 -0.000001 -0.000005 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.148211888925 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0060 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 -0.000018558 -0.000003825 -0.000005734 2 6 0.000022891 -0.000025147 0.000009195 3 6 0.000021838 0.000025329 -0.000009374 4 6 -0.000018547 0.000003779 0.000005894 5 6 0.000011446 -0.000015092 0.000000943 6 6 0.000011438 0.000015085 -0.000000934 7 1 0.000000161 -0.000000195 -0.000000402 8 1 0.000000160 0.000000195 0.000000404 9 1 0.000000212 0.000000074 -0.000000715 10 1 0.000000211 -0.000000075 0.000000708 11 6 -0.000013534 0.000004081 0.000017079 12 1 -0.000000442 0.000009116 0.000004904 13 1 -0.000001273 -0.000003260 -0.000005328 14 6 -0.000014294 -0.000004237 -0.000017061 15 1 -0.000000433 -0.000009035 -0.000004888 16 1 -0.000001277 0.000003207 0.000005309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025329 RMS 0.000010460 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 0.000033167 RMS 0.000007249 Search for a saddle point. Step number 2 out of a maximum of 82 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 --- -0.32227 0.00850 0.01115 0.01345 0.01472 Eigenvalues --- 0.02016 0.02371 0.02730 0.02925 0.03182 Eigenvalues --- 0.03338 0.04053 0.04320 0.08717 0.08735 Eigenvalues --- 0.09618 0.10208 0.10421 0.10542 0.10687 Eigenvalues --- 0.11025 0.12813 0.12906 0.15159 0.15278 Eigenvalues --- 0.20212 0.25955 0.26436 0.26488 0.26540 Eigenvalues --- 0.27268 0.27531 0.27877 0.28154 0.31579 Eigenvalues --- 0.36519 0.44737 0.45793 0.58680 0.60570 Eigenvalues --- 0.66378 0.71964 Eigenvectors required to have negative eigenvalues: A8 A6 A9 A5 D21 1 -0.40017 -0.40015 0.32034 0.32032 0.24155 D15 R4 R7 R5 D23 1 0.24154 -0.23797 0.21621 0.21619 0.21053 RFO step: Lambda0=8.690589914D-11 Lambda=-1.26961401D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68992 -0.00001 0.00000 -0.00003 -0.00003 2.68989 R2 2.59507 0.00001 0.00000 0.00003 0.00003 2.59510 R3 2.05110 0.00000 0.00000 0.00000 0.00000 2.05110 R4 2.70285 0.00003 0.00000 0.00006 0.00006 2.70292 R5 2.66312 0.00002 0.00000 0.00001 0.00001 2.66313 R6 2.68992 -0.00001 0.00000 -0.00003 -0.00003 2.68989 R7 2.66312 0.00002 0.00000 0.00001 0.00001 2.66313 R8 2.59507 0.00001 0.00000 0.00003 0.00003 2.59510 R9 2.05110 0.00000 0.00000 0.00000 0.00000 2.05110 R10 2.71560 -0.00001 0.00000 -0.00003 -0.00003 2.71557 R11 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R12 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R13 2.04038 0.00000 0.00000 -0.00002 -0.00002 2.04036 R14 2.03666 0.00000 0.00000 0.00000 0.00000 2.03666 R15 2.04038 0.00000 0.00000 -0.00002 -0.00002 2.04036 R16 2.03666 0.00000 0.00000 0.00000 0.00000 2.03666 A1 2.04554 0.00000 0.00000 0.00001 0.00001 2.04555 A2 2.09866 0.00000 0.00000 0.00001 0.00001 2.09866 A3 2.13819 0.00000 0.00000 -0.00002 -0.00002 2.13817 A4 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A5 2.36050 -0.00001 0.00000 -0.00005 -0.00005 2.36046 A6 1.82856 0.00001 0.00000 0.00004 0.00004 1.82860 A7 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A8 1.82856 0.00001 0.00000 0.00005 0.00005 1.82860 A9 2.36050 -0.00001 0.00000 -0.00005 -0.00005 2.36046 A10 2.04554 0.00000 0.00000 0.00001 0.00001 2.04555 A11 2.09866 0.00000 0.00000 0.00001 0.00001 2.09866 A12 2.13819 0.00000 0.00000 -0.00002 -0.00002 2.13817 A13 2.12381 0.00000 0.00000 0.00000 0.00000 2.12381 A14 2.10440 0.00000 0.00000 -0.00001 -0.00001 2.10439 A15 2.05486 0.00000 0.00000 0.00001 0.00001 2.05487 A16 2.12381 0.00000 0.00000 0.00000 0.00000 2.12381 A17 2.10440 0.00000 0.00000 -0.00001 -0.00001 2.10439 A18 2.05486 0.00000 0.00000 0.00001 0.00001 2.05487 A19 2.13547 0.00001 0.00000 0.00005 0.00005 2.13551 A20 2.12748 0.00000 0.00000 -0.00004 -0.00004 2.12744 A21 1.98543 0.00000 0.00000 0.00001 0.00001 1.98544 A22 2.13547 0.00001 0.00000 0.00005 0.00005 2.13551 A23 2.12748 0.00000 0.00000 -0.00004 -0.00004 2.12744 A24 1.98543 0.00000 0.00000 0.00001 0.00001 1.98544 D1 -0.22153 0.00000 0.00000 0.00007 0.00007 -0.22146 D2 2.89951 0.00000 0.00000 -0.00003 -0.00003 2.89948 D3 2.96211 0.00000 0.00000 0.00007 0.00007 2.96218 D4 -0.20003 0.00000 0.00000 -0.00003 -0.00003 -0.20006 D5 0.02271 0.00000 0.00000 -0.00002 -0.00002 0.02269 D6 -3.10248 0.00000 0.00000 -0.00002 -0.00002 -3.10250 D7 3.12122 0.00000 0.00000 -0.00001 -0.00001 3.12121 D8 -0.00396 0.00000 0.00000 -0.00001 -0.00001 -0.00398 D9 0.32863 0.00000 0.00000 -0.00010 -0.00010 0.32853 D10 -2.79801 0.00000 0.00000 -0.00002 -0.00002 -2.79803 D11 -2.79800 0.00000 0.00000 -0.00003 -0.00003 -2.79803 D12 0.35855 0.00001 0.00000 0.00005 0.00005 0.35860 D13 -2.15135 0.00001 0.00000 0.00010 0.00010 -2.15125 D14 0.69223 0.00001 0.00000 0.00019 0.00019 0.69242 D15 0.97184 0.00001 0.00000 0.00001 0.00001 0.97184 D16 -2.46777 0.00000 0.00000 0.00010 0.00010 -2.46767 D17 -0.22153 0.00000 0.00000 0.00007 0.00007 -0.22146 D18 2.96211 0.00000 0.00000 0.00007 0.00007 2.96218 D19 2.89952 0.00000 0.00000 -0.00003 -0.00003 2.89948 D20 -0.20003 0.00000 0.00000 -0.00004 -0.00004 -0.20006 D21 0.97184 0.00001 0.00000 0.00001 0.00001 0.97184 D22 -2.46777 0.00000 0.00000 0.00010 0.00010 -2.46767 D23 -2.15136 0.00001 0.00000 0.00010 0.00010 -2.15125 D24 0.69223 0.00001 0.00000 0.00020 0.00020 0.69242 D25 0.02271 0.00000 0.00000 -0.00002 -0.00002 0.02269 D26 -3.10247 0.00000 0.00000 -0.00002 -0.00002 -3.10250 D27 3.12122 0.00000 0.00000 -0.00001 -0.00001 3.12121 D28 -0.00396 0.00000 0.00000 -0.00001 -0.00001 -0.00398 D29 0.07875 0.00000 0.00000 0.00000 0.00000 0.07875 D30 -3.07881 0.00000 0.00000 0.00000 0.00000 -3.07881 D31 -3.07881 0.00000 0.00000 0.00000 0.00000 -3.07881 D32 0.04682 0.00000 0.00000 0.00000 0.00000 0.04682 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-6.304617D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4234 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3733 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4303 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4093 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4234 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4093 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3733 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.437 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0797 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0778 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0797 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0778 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.2006 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2441 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.5091 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9767 -DE/DX = 0.0 ! ! A5 A(1,2,14) 135.2469 -DE/DX = 0.0 ! ! A6 A(3,2,14) 104.7687 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9768 -DE/DX = 0.0 ! ! A8 A(2,3,11) 104.7687 -DE/DX = 0.0 ! ! A9 A(4,3,11) 135.2469 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.2006 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.2441 -DE/DX = 0.0 ! ! A12 A(5,4,8) 122.5091 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6853 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.5735 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7349 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.6853 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.5735 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7349 -DE/DX = 0.0 ! ! A19 A(3,11,12) 122.3533 -DE/DX = 0.0 ! ! A20 A(3,11,13) 121.8954 -DE/DX = 0.0 ! ! A21 A(12,11,13) 113.7566 -DE/DX = 0.0 ! ! A22 A(2,14,15) 122.3533 -DE/DX = 0.0 ! ! A23 A(2,14,16) 121.8954 -DE/DX = 0.0 ! ! A24 A(15,14,16) 113.7566 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -12.693 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 166.1297 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7164 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -11.4609 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.301 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -177.7587 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.8327 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.227 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 18.829 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -160.314 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -160.3137 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 20.5432 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) -123.2632 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) 39.662 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) 55.6821 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) -141.3927 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -12.693 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 169.7164 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 166.13 -DE/DX = 0.0 ! ! D20 D(11,3,4,8) -11.4606 -DE/DX = 0.0 ! ! D21 D(2,3,11,12) 55.682 -DE/DX = 0.0 ! ! D22 D(2,3,11,13) -141.3928 -DE/DX = 0.0 ! ! D23 D(4,3,11,12) -123.2636 -DE/DX = 0.0 ! ! D24 D(4,3,11,13) 39.6616 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 1.301 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -177.7587 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 178.8328 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.2269 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 4.512 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -176.4026 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -176.4026 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 2.6827 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701470 -1.434245 0.134630 2 6 0 -0.514959 -0.714367 -0.033515 3 6 0 -0.514976 0.714350 0.033511 4 6 0 0.701437 1.434257 -0.134630 5 6 0 1.869102 0.712883 -0.089958 6 6 0 1.869119 -0.712843 0.089961 7 1 0 0.686523 -2.513240 0.251391 8 1 0 0.686465 2.513252 -0.251392 9 1 0 2.832485 1.212761 -0.175774 10 1 0 2.832513 -1.212698 0.175781 11 6 0 -1.855844 1.061798 0.293064 12 1 0 -2.400258 0.671721 1.139974 13 1 0 -2.320122 1.920704 -0.163311 14 6 0 -1.855816 -1.061847 -0.293077 15 1 0 -2.400234 -0.671783 -1.139992 16 1 0 -2.320077 -1.920763 0.163295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423445 0.000000 3 C 2.471118 1.430289 0.000000 4 C 2.881112 2.471119 1.423445 0.000000 5 C 2.454376 2.779204 2.387273 1.373251 0.000000 6 C 1.373251 2.387274 2.779204 2.454376 1.437034 7 H 1.085397 2.181897 3.450857 3.966355 3.452953 8 H 3.966355 3.450857 2.181897 1.085397 2.160097 9 H 3.412362 3.865157 3.390827 2.142924 1.088737 10 H 2.142924 3.390827 3.865157 3.412362 2.169479 11 C 3.577036 2.249309 1.409261 2.619414 3.760807 12 H 3.881562 2.617760 2.186405 3.438980 4.443182 13 H 4.524872 3.196726 2.180041 3.060599 4.360483 14 C 2.619414 1.409260 2.249309 3.577036 4.131095 15 H 3.438979 2.186405 2.617761 3.881561 4.609458 16 H 3.060600 2.180041 3.196726 4.524872 4.954741 6 7 8 9 10 6 C 0.000000 7 H 2.160097 0.000000 8 H 3.452953 5.051575 0.000000 9 H 2.169479 4.320961 2.510458 0.000000 10 H 1.088737 2.510458 4.320961 2.450804 0.000000 11 C 4.131096 4.387057 2.977664 4.714131 5.212272 12 H 4.609460 4.523469 3.854217 5.422685 5.644696 13 H 4.954741 5.373244 3.065687 5.201029 6.040103 14 C 3.760806 2.977663 4.387056 5.212271 4.714130 15 H 4.443179 3.854216 4.523468 5.644694 5.422682 16 H 4.360483 3.065687 5.373244 6.040103 5.201029 11 12 13 14 15 11 C 0.000000 12 H 1.079724 0.000000 13 H 1.077753 1.806913 0.000000 14 C 2.203050 2.314154 3.021263 0.000000 15 H 2.314155 2.646365 2.771518 1.079724 0.000000 16 H 3.021262 2.771517 3.855326 1.077753 1.806912 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701552 -1.433961 -0.137682 2 6 0 0.514869 -0.714428 0.031991 3 6 0 0.514869 0.714428 -0.031994 4 6 0 -0.701552 1.433961 0.137682 5 6 0 -1.869209 0.712670 0.091477 6 6 0 -1.869209 -0.712670 -0.091476 7 1 0 -0.686593 -2.512705 -0.256740 8 1 0 -0.686592 2.512705 0.256740 9 1 0 -2.832598 1.212353 0.178359 10 1 0 -2.832598 -1.212353 -0.178357 11 6 0 1.855733 1.062444 -0.290809 12 1 0 2.400149 0.674176 -1.138549 13 1 0 2.320001 1.920381 0.167391 14 6 0 1.855731 -1.062444 0.290811 15 1 0 2.400146 -0.674177 1.138552 16 1 0 2.320001 -1.920381 -0.167389 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8727880 2.1994186 1.4475301 ********************************************************************** 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) Virtual (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 -- -1.10364 -1.02484 -0.95889 -0.86522 -0.84911 Alpha occ. eigenvalues -- -0.75493 -0.72134 -0.62534 -0.57927 -0.57431 Alpha occ. eigenvalues -- -0.55800 -0.52560 -0.51340 -0.49161 -0.46155 Alpha occ. eigenvalues -- -0.44855 -0.43456 -0.37047 -0.33891 -0.31209 Alpha virt. eigenvalues -- -0.02349 0.02281 0.03223 0.09687 0.14971 Alpha virt. eigenvalues -- 0.16491 0.17706 0.18150 0.18164 0.19785 Alpha virt. eigenvalues -- 0.20055 0.21472 0.21696 0.22080 0.22230 Alpha virt. eigenvalues -- 0.22759 0.22878 0.22989 0.23377 0.23659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155206 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.997986 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.997986 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155206 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144018 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144019 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.849218 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849218 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856491 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.300807 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839067 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.857206 0.000000 0.000000 0.000000 14 C 0.000000 4.300807 0.000000 0.000000 15 H 0.000000 0.000000 0.839067 0.000000 16 H 0.000000 0.000000 0.000000 0.857206 Mulliken charges: 1 1 C -0.155206 2 C 0.002014 3 C 0.002014 4 C -0.155206 5 C -0.144018 6 C -0.144019 7 H 0.150782 8 H 0.150782 9 H 0.143509 10 H 0.143509 11 C -0.300807 12 H 0.160933 13 H 0.142794 14 C -0.300807 15 H 0.160933 16 H 0.142794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004424 2 C 0.002014 3 C 0.002014 4 C -0.004425 5 C -0.000509 6 C -0.000510 11 C 0.002920 14 C 0.002920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5010 Y= 0.0000 Z= 0.0000 Tot= 0.5010 N-N= 1.886690685714D+02 E-N=-3.271878596599D+02 KE=-2.483059076307D+01 1|1| IMPERIAL COLLEGE-CHWS-128|FTS|RPM6|ZDO|C8H8|TP1414|14-Mar-2017|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,0.7014700152,-1.4342448205,0.13463 00803|C,-0.5149589536,-0.7143670749,-0.0335145839|C,-0.5149755043,0.71 43503584,0.0335112459|C,0.7014366548,1.4342570268,-0.1346302793|C,1.86 91022739,0.712883092,-0.0899578527|C,1.8691187369,-0.7128432937,0.0899 614928|H,0.6865234151,-2.5132400818,0.2513911287|H,0.6864647519,2.5132 518401,-0.2513920516|H,2.8324852517,1.212760637,-0.1757742833|H,2.8325 132173,-1.2126982038,0.1757806847|C,-1.8558440263,1.0617983267,0.29306 37686|H,-2.4002576289,0.6717209027,1.1399744827|H,-2.3201218573,1.9207 037095,-0.1633111887|C,-1.8558164218,-1.0618469951,-0.2930770013|H,-2. 4002335601,-0.6717833745,-1.139991805|H,-2.3200773646,-1.9207630491,0. 1632951623||Version=EM64W-G09RevD.01|State=1-A|HF=0.1482119|RMSD=3.538 e-009|RMSF=1.046e-005|Dipole=-0.1970946,-0.0000025,-0.0000018|PG=C01 [ X(C8H8)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 16:07:09 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\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic guess TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7014700152,-1.4342448205,0.1346300803 C,0,-0.5149589536,-0.7143670749,-0.0335145839 C,0,-0.5149755043,0.7143503584,0.0335112459 C,0,0.7014366548,1.4342570268,-0.1346302793 C,0,1.8691022739,0.712883092,-0.0899578527 C,0,1.8691187369,-0.7128432937,0.0899614928 H,0,0.6865234151,-2.5132400818,0.2513911287 H,0,0.6864647519,2.5132518401,-0.2513920516 H,0,2.8324852517,1.212760637,-0.1757742833 H,0,2.8325132173,-1.2126982038,0.1757806847 C,0,-1.8558440263,1.0617983267,0.2930637686 H,0,-2.4002576289,0.6717209027,1.1399744827 H,0,-2.3201218573,1.9207037095,-0.1633111887 C,0,-1.8558164218,-1.0618469951,-0.2930770013 H,0,-2.4002335601,-0.6717833745,-1.139991805 H,0,-2.3200773646,-1.9207630491,0.1632951623 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4234 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3733 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4303 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4093 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4234 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.4093 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3733 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.437 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0797 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0778 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0797 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0778 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.2006 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2441 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.5091 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9767 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 135.2469 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 104.7687 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9768 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 104.7687 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 135.2469 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.2006 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.2441 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 122.5091 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6853 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.5735 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.7349 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6853 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.5735 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.7349 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 122.3533 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 121.8954 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 113.7566 calculate D2E/DX2 analytically ! ! A22 A(2,14,15) 122.3533 calculate D2E/DX2 analytically ! ! A23 A(2,14,16) 121.8954 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 113.7566 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -12.693 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 166.1297 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7164 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -11.4609 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.301 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -177.7587 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.8327 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.227 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 18.829 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -160.314 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -160.3137 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) 20.5432 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) -123.2632 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) 39.662 calculate D2E/DX2 analytically ! ! D15 D(3,2,14,15) 55.6821 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,16) -141.3927 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -12.693 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 169.7164 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) 166.13 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,8) -11.4606 calculate D2E/DX2 analytically ! ! D21 D(2,3,11,12) 55.682 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,13) -141.3928 calculate D2E/DX2 analytically ! ! D23 D(4,3,11,12) -123.2636 calculate D2E/DX2 analytically ! ! D24 D(4,3,11,13) 39.6616 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 1.301 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -177.7587 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) 178.8328 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) -0.2269 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 4.512 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -176.4026 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -176.4026 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 2.6827 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701470 -1.434245 0.134630 2 6 0 -0.514959 -0.714367 -0.033515 3 6 0 -0.514976 0.714350 0.033511 4 6 0 0.701437 1.434257 -0.134630 5 6 0 1.869102 0.712883 -0.089958 6 6 0 1.869119 -0.712843 0.089961 7 1 0 0.686523 -2.513240 0.251391 8 1 0 0.686465 2.513252 -0.251392 9 1 0 2.832485 1.212761 -0.175774 10 1 0 2.832513 -1.212698 0.175781 11 6 0 -1.855844 1.061798 0.293064 12 1 0 -2.400258 0.671721 1.139974 13 1 0 -2.320122 1.920704 -0.163311 14 6 0 -1.855816 -1.061847 -0.293077 15 1 0 -2.400234 -0.671783 -1.139992 16 1 0 -2.320077 -1.920763 0.163295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423445 0.000000 3 C 2.471118 1.430289 0.000000 4 C 2.881112 2.471119 1.423445 0.000000 5 C 2.454376 2.779204 2.387273 1.373251 0.000000 6 C 1.373251 2.387274 2.779204 2.454376 1.437034 7 H 1.085397 2.181897 3.450857 3.966355 3.452953 8 H 3.966355 3.450857 2.181897 1.085397 2.160097 9 H 3.412362 3.865157 3.390827 2.142924 1.088737 10 H 2.142924 3.390827 3.865157 3.412362 2.169479 11 C 3.577036 2.249309 1.409261 2.619414 3.760807 12 H 3.881562 2.617760 2.186405 3.438980 4.443182 13 H 4.524872 3.196726 2.180041 3.060599 4.360483 14 C 2.619414 1.409260 2.249309 3.577036 4.131095 15 H 3.438979 2.186405 2.617761 3.881561 4.609458 16 H 3.060600 2.180041 3.196726 4.524872 4.954741 6 7 8 9 10 6 C 0.000000 7 H 2.160097 0.000000 8 H 3.452953 5.051575 0.000000 9 H 2.169479 4.320961 2.510458 0.000000 10 H 1.088737 2.510458 4.320961 2.450804 0.000000 11 C 4.131096 4.387057 2.977664 4.714131 5.212272 12 H 4.609460 4.523469 3.854217 5.422685 5.644696 13 H 4.954741 5.373244 3.065687 5.201029 6.040103 14 C 3.760806 2.977663 4.387056 5.212271 4.714130 15 H 4.443179 3.854216 4.523468 5.644694 5.422682 16 H 4.360483 3.065687 5.373244 6.040103 5.201029 11 12 13 14 15 11 C 0.000000 12 H 1.079724 0.000000 13 H 1.077753 1.806913 0.000000 14 C 2.203050 2.314154 3.021263 0.000000 15 H 2.314155 2.646365 2.771518 1.079724 0.000000 16 H 3.021262 2.771517 3.855326 1.077753 1.806912 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701552 -1.433961 -0.137682 2 6 0 0.514869 -0.714428 0.031991 3 6 0 0.514869 0.714428 -0.031994 4 6 0 -0.701552 1.433961 0.137682 5 6 0 -1.869209 0.712670 0.091477 6 6 0 -1.869209 -0.712670 -0.091476 7 1 0 -0.686593 -2.512705 -0.256740 8 1 0 -0.686592 2.512705 0.256740 9 1 0 -2.832598 1.212353 0.178359 10 1 0 -2.832598 -1.212353 -0.178357 11 6 0 1.855733 1.062444 -0.290809 12 1 0 2.400149 0.674176 -1.138549 13 1 0 2.320001 1.920381 0.167391 14 6 0 1.855731 -1.062444 0.290811 15 1 0 2.400146 -0.674177 1.138552 16 1 0 2.320001 -1.920381 -0.167389 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8727880 2.1994186 1.4475301 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.6690685714 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\xylylene electrocyclic guess TS PM6.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=898175. 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) = 0.148211888924 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0060 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.82D-01 Max=5.50D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.07D-02 Max=7.65D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.77D-02 Max=1.57D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.42D-03 Max=2.00D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=5.38D-04 Max=5.85D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=7.76D-05 Max=4.36D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=8.97D-06 Max=4.26D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.17D-06 Max=7.33D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 39 RMS=1.57D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 15 RMS=2.37D-08 Max=1.91D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.64D-09 Max=2.95D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 76.01 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) Virtual (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 -- -1.10364 -1.02484 -0.95889 -0.86522 -0.84911 Alpha occ. eigenvalues -- -0.75493 -0.72134 -0.62534 -0.57927 -0.57431 Alpha occ. eigenvalues -- -0.55800 -0.52560 -0.51340 -0.49161 -0.46155 Alpha occ. eigenvalues -- -0.44855 -0.43456 -0.37047 -0.33891 -0.31209 Alpha virt. eigenvalues -- -0.02349 0.02281 0.03223 0.09687 0.14971 Alpha virt. eigenvalues -- 0.16491 0.17706 0.18150 0.18164 0.19785 Alpha virt. eigenvalues -- 0.20055 0.21472 0.21696 0.22080 0.22230 Alpha virt. eigenvalues -- 0.22759 0.22878 0.22989 0.23377 0.23659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155206 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.997986 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.997986 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155206 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144018 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144019 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.849218 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849218 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856491 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.300807 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839067 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.857206 0.000000 0.000000 0.000000 14 C 0.000000 4.300807 0.000000 0.000000 15 H 0.000000 0.000000 0.839067 0.000000 16 H 0.000000 0.000000 0.000000 0.857206 Mulliken charges: 1 1 C -0.155206 2 C 0.002014 3 C 0.002014 4 C -0.155206 5 C -0.144018 6 C -0.144019 7 H 0.150782 8 H 0.150782 9 H 0.143509 10 H 0.143509 11 C -0.300807 12 H 0.160933 13 H 0.142794 14 C -0.300807 15 H 0.160933 16 H 0.142794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004424 2 C 0.002014 3 C 0.002014 4 C -0.004425 5 C -0.000509 6 C -0.000510 11 C 0.002920 14 C 0.002920 APT charges: 1 1 C -0.123638 2 C -0.095375 3 C -0.095375 4 C -0.123639 5 C -0.197551 6 C -0.197553 7 H 0.184249 8 H 0.184249 9 H 0.177745 10 H 0.177745 11 C -0.271032 12 H 0.142939 13 H 0.182656 14 C -0.271032 15 H 0.142939 16 H 0.182656 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060611 2 C -0.095375 3 C -0.095375 4 C 0.060610 5 C -0.019806 6 C -0.019808 11 C 0.054563 14 C 0.054563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5010 Y= 0.0000 Z= 0.0000 Tot= 0.5010 N-N= 1.886690685714D+02 E-N=-3.271878596566D+02 KE=-2.483059076506D+01 Exact polarizability: 107.393 0.000 99.452 0.000 -4.049 21.198 Approx polarizability: 90.628 0.000 84.863 0.000 -1.505 13.717 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 --- -857.9332 -4.0849 -2.4769 -1.9360 -0.0057 0.0500 Low frequencies --- 1.2792 194.8017 209.2962 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.3112293 2.6856922 9.9267020 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 -- -857.9332 194.8017 209.2962 Red. masses -- 2.2007 2.8270 3.1886 Frc consts -- 0.9544 0.0632 0.0823 IR Inten -- 27.4281 0.1884 3.6712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.01 0.01 -0.13 0.01 0.00 0.14 2 6 0.08 -0.03 0.00 -0.01 0.00 0.04 0.01 -0.01 0.19 3 6 0.08 0.03 0.00 -0.01 0.00 -0.04 -0.01 -0.01 0.19 4 6 -0.02 0.00 0.02 0.01 -0.01 0.13 -0.01 0.00 0.14 5 6 0.02 0.03 0.00 0.02 -0.01 0.12 -0.01 0.03 -0.16 6 6 0.02 -0.03 0.00 0.02 0.01 -0.12 0.01 0.03 -0.16 7 1 0.00 0.00 -0.03 0.02 0.02 -0.27 0.00 -0.01 0.24 8 1 0.00 0.00 0.03 0.02 -0.02 0.27 0.00 -0.01 0.24 9 1 0.00 0.00 -0.01 0.02 -0.04 0.28 -0.02 0.04 -0.37 10 1 0.00 0.00 0.01 0.02 0.04 -0.28 0.02 0.04 -0.37 11 6 -0.08 0.19 -0.04 -0.02 -0.08 -0.20 -0.07 -0.02 -0.12 12 1 0.20 -0.23 0.33 -0.13 -0.22 -0.22 -0.27 -0.05 -0.24 13 1 -0.18 0.36 -0.28 0.06 -0.03 -0.39 0.04 0.00 -0.27 14 6 -0.08 -0.19 0.04 -0.02 0.08 0.20 0.07 -0.02 -0.12 15 1 0.20 0.23 -0.33 -0.13 0.22 0.22 0.27 -0.05 -0.24 16 1 -0.18 -0.36 0.28 0.06 0.03 0.39 -0.04 0.00 -0.27 4 5 6 A A A Frequencies -- 383.3938 416.5137 448.6890 Red. masses -- 2.5035 3.0222 2.3268 Frc consts -- 0.2168 0.3089 0.2760 IR Inten -- 8.2653 4.1528 0.2124 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 -0.12 0.03 0.00 0.13 -0.01 0.02 0.11 2 6 0.00 0.11 0.13 -0.05 0.17 -0.11 0.00 0.01 0.11 3 6 0.00 0.11 0.13 0.05 0.17 -0.11 0.00 -0.01 -0.11 4 6 -0.08 0.06 -0.12 -0.03 0.00 0.13 -0.01 -0.02 -0.11 5 6 -0.03 -0.05 0.05 0.01 -0.09 -0.05 -0.02 -0.02 0.17 6 6 0.03 -0.05 0.05 -0.01 -0.09 -0.05 -0.02 0.02 -0.17 7 1 0.19 0.09 -0.41 0.17 -0.03 0.44 0.00 0.01 0.17 8 1 -0.19 0.09 -0.41 -0.17 -0.03 0.44 0.00 -0.01 -0.17 9 1 -0.07 -0.11 0.05 -0.01 -0.12 -0.05 0.00 -0.06 0.57 10 1 0.07 -0.11 0.05 0.01 -0.12 -0.05 0.00 0.06 -0.57 11 6 0.04 -0.09 -0.02 0.14 -0.04 0.00 0.02 0.03 0.04 12 1 -0.16 -0.21 -0.10 0.08 -0.07 -0.03 0.17 0.07 0.12 13 1 0.28 -0.19 -0.09 0.32 -0.20 0.11 -0.09 0.04 0.14 14 6 -0.04 -0.09 -0.02 -0.14 -0.04 0.00 0.02 -0.03 -0.04 15 1 0.16 -0.21 -0.10 -0.08 -0.07 -0.03 0.17 -0.07 -0.12 16 1 -0.28 -0.19 -0.09 -0.32 -0.20 0.11 -0.09 -0.04 -0.14 7 8 9 A A A Frequencies -- 537.7731 544.7806 624.1597 Red. masses -- 4.2080 6.0445 1.0916 Frc consts -- 0.7170 1.0569 0.2506 IR Inten -- 4.4790 0.9217 6.3235 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 0.04 0.07 -0.31 0.02 -0.03 -0.02 0.00 2 6 0.18 -0.03 -0.12 -0.15 -0.01 -0.01 -0.01 -0.01 0.01 3 6 -0.18 -0.03 -0.12 -0.15 0.01 0.01 0.01 -0.01 0.01 4 6 -0.14 0.07 0.04 0.07 0.31 -0.02 0.03 -0.02 0.00 5 6 -0.16 0.12 0.00 0.27 0.02 0.04 0.03 -0.01 0.00 6 6 0.16 0.12 0.00 0.27 -0.02 -0.04 -0.03 -0.01 0.00 7 1 0.02 0.05 0.19 0.07 -0.30 0.12 -0.03 0.00 -0.11 8 1 -0.02 0.05 0.19 0.07 0.30 -0.12 0.03 0.00 -0.11 9 1 -0.21 -0.01 0.02 0.16 -0.18 0.09 0.04 0.03 -0.06 10 1 0.21 -0.01 0.02 0.16 0.18 -0.09 -0.04 0.03 -0.06 11 6 -0.12 -0.14 0.04 -0.18 -0.01 0.03 0.01 0.03 -0.01 12 1 -0.18 0.02 -0.07 -0.18 0.07 0.00 -0.19 0.37 -0.28 13 1 -0.02 -0.35 0.33 -0.21 -0.03 0.11 0.13 -0.24 0.38 14 6 0.12 -0.14 0.04 -0.18 0.01 -0.03 -0.01 0.03 -0.01 15 1 0.18 0.02 -0.07 -0.18 -0.07 0.00 0.19 0.37 -0.28 16 1 0.02 -0.35 0.33 -0.21 0.03 -0.11 -0.13 -0.24 0.38 10 11 12 A A A Frequencies -- 656.5460 691.0473 796.9741 Red. masses -- 2.5162 1.5877 1.2511 Frc consts -- 0.6390 0.4467 0.4682 IR Inten -- 2.8248 0.3120 69.5544 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.07 0.04 0.04 -0.01 0.01 -0.02 0.06 2 6 -0.04 0.02 0.23 0.00 0.02 0.04 -0.01 0.01 -0.03 3 6 -0.04 -0.02 -0.23 0.00 -0.02 -0.04 0.01 0.01 -0.03 4 6 0.01 0.01 0.07 0.04 -0.04 0.01 -0.01 -0.02 0.06 5 6 0.01 0.02 -0.07 0.01 -0.02 -0.01 -0.04 0.01 0.06 6 6 0.01 -0.02 0.07 0.01 0.02 0.01 0.04 0.01 0.06 7 1 0.06 0.04 -0.42 0.05 0.04 -0.03 0.02 0.02 -0.35 8 1 0.06 -0.04 0.42 0.05 -0.04 0.03 -0.02 0.02 -0.35 9 1 0.00 0.02 -0.19 0.03 0.03 -0.04 -0.06 0.07 -0.58 10 1 0.00 -0.02 0.19 0.03 -0.03 0.04 0.06 0.07 -0.58 11 6 0.01 -0.04 0.02 -0.02 0.12 -0.07 0.02 0.00 -0.02 12 1 0.31 0.01 0.20 -0.21 0.50 -0.34 0.13 -0.02 0.07 13 1 -0.22 0.01 0.17 -0.08 0.01 0.21 -0.03 0.02 0.01 14 6 0.01 0.04 -0.02 -0.02 -0.12 0.07 -0.02 0.00 -0.02 15 1 0.31 -0.01 -0.20 -0.21 -0.50 0.34 -0.13 -0.02 0.07 16 1 -0.22 -0.01 -0.17 -0.08 -0.01 -0.21 0.03 0.02 0.01 13 14 15 A A A Frequencies -- 827.4818 886.1492 927.0184 Red. masses -- 5.2090 1.3862 2.2533 Frc consts -- 2.1014 0.6413 1.1409 IR Inten -- 3.0498 0.0002 0.1571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.20 0.05 -0.03 -0.05 0.08 0.09 0.13 0.06 2 6 0.12 0.03 -0.06 0.01 -0.02 -0.02 -0.02 0.07 -0.06 3 6 -0.12 0.03 -0.06 0.01 0.02 0.02 -0.02 -0.07 0.06 4 6 0.06 0.20 0.05 -0.03 0.05 -0.08 0.09 -0.13 -0.06 5 6 0.27 -0.16 0.00 -0.01 0.02 -0.06 0.03 -0.02 -0.04 6 6 -0.27 -0.16 0.00 -0.01 -0.02 0.06 0.03 0.02 0.04 7 1 0.13 0.21 -0.15 -0.02 0.03 -0.57 0.25 0.15 -0.19 8 1 -0.13 0.21 -0.15 -0.02 -0.03 0.57 0.25 -0.15 0.19 9 1 0.28 -0.03 -0.25 -0.02 -0.07 0.31 0.12 0.09 0.21 10 1 -0.28 -0.03 -0.25 -0.02 0.07 -0.31 0.12 -0.09 -0.21 11 6 -0.15 -0.08 0.03 0.02 0.04 0.01 -0.09 -0.09 0.04 12 1 -0.06 -0.10 0.10 -0.11 -0.02 -0.06 -0.04 0.03 0.02 13 1 -0.24 -0.04 0.05 0.19 -0.04 -0.04 -0.42 0.22 -0.16 14 6 0.15 -0.08 0.03 0.02 -0.04 -0.01 -0.09 0.09 -0.04 15 1 0.06 -0.10 0.10 -0.11 0.02 0.06 -0.04 -0.03 -0.02 16 1 0.24 -0.04 0.05 0.19 0.04 0.04 -0.42 -0.22 0.16 16 17 18 A A A Frequencies -- 941.7179 968.4592 976.2823 Red. masses -- 1.3751 1.4896 1.6168 Frc consts -- 0.7185 0.8231 0.9080 IR Inten -- 16.9465 42.6230 0.0671 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.08 0.01 0.03 -0.09 -0.02 -0.02 -0.07 2 6 -0.01 0.00 0.03 -0.01 0.00 0.06 0.01 0.00 -0.04 3 6 0.01 0.00 0.03 0.01 0.00 0.06 0.01 0.00 0.04 4 6 -0.01 0.01 0.08 -0.01 0.03 -0.09 -0.02 0.02 0.07 5 6 -0.01 0.01 -0.06 0.00 -0.01 0.05 -0.01 0.03 -0.12 6 6 0.01 0.01 -0.06 0.00 -0.01 0.05 -0.01 -0.03 0.12 7 1 0.06 0.05 -0.34 0.02 -0.03 0.42 -0.04 -0.05 0.25 8 1 -0.06 0.05 -0.34 -0.02 -0.03 0.42 -0.04 0.05 -0.25 9 1 -0.01 -0.07 0.34 -0.02 0.00 -0.23 -0.01 -0.08 0.52 10 1 0.01 -0.07 0.34 0.02 0.00 -0.23 -0.01 0.08 -0.52 11 6 0.00 -0.01 -0.08 0.00 -0.01 -0.08 0.01 -0.02 -0.07 12 1 0.34 0.01 0.16 0.33 0.05 0.14 0.24 0.08 0.06 13 1 -0.16 -0.08 0.26 -0.18 -0.09 0.29 -0.13 -0.06 0.21 14 6 0.00 -0.01 -0.08 0.00 -0.01 -0.08 0.01 0.02 0.07 15 1 -0.34 0.01 0.16 -0.33 0.05 0.14 0.24 -0.08 -0.06 16 1 0.16 -0.08 0.26 0.18 -0.09 0.29 -0.13 0.06 -0.21 19 20 21 A A A Frequencies -- 987.8845 991.9963 1000.2248 Red. masses -- 1.7192 1.3900 1.3614 Frc consts -- 0.9886 0.8059 0.8025 IR Inten -- 5.1820 25.0213 10.9632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.05 -0.03 -0.05 -0.04 0.02 0.04 0.01 2 6 0.03 0.00 -0.09 0.00 -0.01 0.04 -0.02 0.00 0.00 3 6 0.03 0.00 0.09 0.00 0.01 -0.04 0.02 0.00 0.00 4 6 -0.04 0.06 -0.05 -0.03 0.05 0.04 -0.02 0.04 0.01 5 6 -0.02 0.01 0.07 -0.02 0.01 -0.02 -0.01 0.00 0.00 6 6 -0.02 -0.01 -0.07 -0.02 -0.01 0.02 0.01 0.00 0.00 7 1 -0.07 -0.03 -0.23 -0.08 -0.06 0.11 0.09 0.03 0.00 8 1 -0.07 0.03 0.23 -0.08 0.06 -0.11 -0.09 0.03 0.00 9 1 -0.07 -0.02 -0.24 -0.05 -0.06 0.09 -0.05 -0.08 0.01 10 1 -0.07 0.02 0.24 -0.05 0.06 -0.09 0.05 -0.08 0.01 11 6 0.05 -0.05 -0.08 0.07 -0.02 0.07 0.07 -0.09 0.02 12 1 0.34 0.27 0.01 -0.14 0.24 -0.19 0.01 0.43 -0.22 13 1 -0.37 0.12 0.11 -0.16 0.37 -0.42 -0.37 0.27 -0.15 14 6 0.05 0.05 0.08 0.07 0.02 -0.07 -0.07 -0.09 0.02 15 1 0.34 -0.27 -0.01 -0.14 -0.24 0.19 -0.01 0.43 -0.22 16 1 -0.37 -0.12 -0.11 -0.16 -0.37 0.42 0.37 0.27 -0.15 22 23 24 A A A Frequencies -- 1082.3325 1156.0562 1190.4153 Red. masses -- 1.6442 1.3273 1.0928 Frc consts -- 1.1348 1.0451 0.9124 IR Inten -- 2.1057 6.5485 0.0934 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.01 -0.01 -0.09 -0.01 0.03 -0.03 0.00 2 6 0.01 0.04 0.00 0.01 0.06 0.00 -0.01 -0.03 0.00 3 6 0.01 -0.04 0.00 -0.01 0.06 0.00 -0.01 0.03 0.00 4 6 0.01 0.06 0.01 0.01 -0.09 -0.01 0.03 0.03 0.00 5 6 -0.08 0.13 0.03 0.01 0.02 0.00 -0.03 0.02 0.00 6 6 -0.08 -0.13 -0.03 -0.01 0.02 0.00 -0.03 -0.02 0.00 7 1 0.65 -0.06 0.05 0.39 -0.07 0.02 -0.24 -0.03 -0.02 8 1 0.65 0.06 -0.05 -0.39 -0.07 0.02 -0.24 0.03 0.02 9 1 -0.03 0.19 0.00 0.25 0.49 0.06 0.28 0.59 0.07 10 1 -0.03 -0.19 0.00 -0.25 0.49 0.06 0.28 -0.59 -0.07 11 6 0.01 0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 12 1 -0.03 -0.01 -0.02 -0.04 -0.01 0.00 0.01 0.01 0.00 13 1 0.06 -0.02 0.00 -0.15 0.01 0.05 -0.02 0.01 0.00 14 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 15 1 -0.03 0.01 0.02 0.04 -0.01 0.00 0.01 -0.01 0.00 16 1 0.06 0.02 0.00 0.15 0.01 0.05 -0.02 -0.01 0.00 25 26 27 A A A Frequencies -- 1228.9091 1300.7546 1324.3791 Red. masses -- 1.4347 1.2495 1.1786 Frc consts -- 1.2766 1.2456 1.2179 IR Inten -- 0.1890 6.2190 45.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 -0.07 -0.03 -0.01 0.01 0.00 0.00 2 6 0.01 0.11 0.01 -0.04 0.04 -0.01 0.05 0.00 0.01 3 6 -0.01 0.11 0.01 0.04 0.04 -0.01 0.05 0.00 -0.01 4 6 0.00 -0.05 -0.01 0.07 -0.03 -0.01 0.01 0.00 0.00 5 6 -0.01 -0.03 0.00 0.00 0.04 0.01 -0.01 0.06 0.01 6 6 0.01 -0.03 0.00 0.00 0.04 0.01 -0.01 -0.06 -0.01 7 1 -0.65 -0.05 -0.04 0.18 -0.02 0.00 -0.16 -0.01 0.00 8 1 0.65 -0.05 -0.04 -0.18 -0.02 0.00 -0.16 0.01 0.00 9 1 0.05 0.07 0.01 -0.19 -0.34 -0.04 -0.06 -0.05 -0.01 10 1 -0.05 0.07 0.01 0.19 -0.34 -0.04 -0.06 0.05 0.01 11 6 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 12 1 -0.05 -0.02 -0.01 -0.29 -0.28 -0.05 -0.37 -0.34 -0.10 13 1 -0.20 0.03 0.07 -0.31 0.04 0.21 -0.35 0.04 0.28 14 6 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.00 0.00 15 1 0.05 -0.02 -0.01 0.29 -0.28 -0.05 -0.37 0.34 0.10 16 1 0.20 0.03 0.07 0.31 0.04 0.21 -0.35 -0.04 -0.28 28 29 30 A A A Frequencies -- 1361.0046 1370.8305 1423.1339 Red. masses -- 1.7437 2.5532 5.9092 Frc consts -- 1.9030 2.8269 7.0513 IR Inten -- 1.8922 1.4834 1.2113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.01 0.02 0.04 0.01 0.30 -0.04 0.01 2 6 0.00 0.07 0.00 0.08 0.07 0.02 0.01 -0.29 0.01 3 6 0.00 0.07 0.00 0.08 -0.07 -0.02 0.01 0.29 -0.01 4 6 0.08 -0.06 -0.01 0.02 -0.04 -0.01 0.30 0.04 -0.01 5 6 0.02 0.05 0.01 0.02 0.20 0.03 -0.20 -0.01 0.00 6 6 -0.02 0.05 0.01 0.02 -0.20 -0.03 -0.20 0.01 0.00 7 1 0.10 -0.05 0.01 -0.45 0.02 -0.01 0.00 -0.07 -0.03 8 1 -0.10 -0.05 0.01 -0.45 -0.02 0.01 0.00 0.07 0.03 9 1 -0.15 -0.30 -0.03 -0.12 -0.12 -0.02 -0.36 -0.35 -0.02 10 1 0.15 -0.30 -0.03 -0.12 0.12 0.02 -0.36 0.35 0.02 11 6 -0.11 -0.05 0.02 -0.11 -0.05 0.03 -0.08 -0.03 0.01 12 1 0.28 0.35 0.10 0.10 0.29 0.00 0.06 0.13 0.04 13 1 0.26 -0.09 -0.23 0.24 -0.15 -0.14 -0.06 0.01 -0.03 14 6 0.11 -0.05 0.02 -0.11 0.05 -0.03 -0.08 0.03 -0.01 15 1 -0.28 0.35 0.10 0.10 -0.29 0.00 0.06 -0.13 -0.04 16 1 -0.26 -0.09 -0.23 0.24 0.15 0.14 -0.06 -0.01 0.03 31 32 33 A A A Frequencies -- 1455.0318 1590.2465 1637.7813 Red. masses -- 4.8010 8.0525 10.1188 Frc consts -- 5.9886 11.9981 15.9916 IR Inten -- 0.1123 0.4992 2.7872 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.05 -0.01 0.05 -0.18 -0.02 0.03 -0.23 -0.03 2 6 -0.19 0.25 -0.05 0.39 0.02 0.06 0.34 0.27 0.06 3 6 -0.19 -0.25 0.05 -0.39 0.02 0.06 0.34 -0.27 -0.06 4 6 0.20 0.05 0.01 -0.05 -0.18 -0.02 0.03 0.23 0.03 5 6 -0.09 0.01 0.00 0.22 0.15 0.01 -0.18 -0.31 -0.03 6 6 -0.09 -0.01 0.00 -0.22 0.15 0.01 -0.18 0.31 0.03 7 1 -0.40 -0.04 -0.05 0.02 -0.15 -0.01 -0.01 -0.16 -0.01 8 1 -0.40 0.04 0.05 -0.02 -0.15 -0.01 -0.01 0.16 0.01 9 1 -0.16 -0.15 -0.02 -0.05 -0.34 -0.05 -0.03 0.09 0.02 10 1 -0.16 0.15 0.02 0.05 -0.34 -0.05 -0.03 -0.09 -0.02 11 6 0.11 0.10 -0.03 0.23 0.04 -0.04 -0.18 -0.06 0.05 12 1 0.12 -0.24 0.14 0.10 -0.08 -0.04 -0.13 0.02 -0.01 13 1 0.08 0.10 -0.09 -0.02 0.13 0.01 0.05 -0.17 -0.01 14 6 0.11 -0.10 0.03 -0.23 0.04 -0.04 -0.18 0.06 -0.05 15 1 0.12 0.24 -0.14 -0.10 -0.08 -0.04 -0.13 -0.02 0.01 16 1 0.08 -0.10 0.09 0.02 0.13 0.01 0.05 0.17 0.01 34 35 36 A A A Frequencies -- 1674.9815 2714.8167 2716.8553 Red. masses -- 10.3406 1.0961 1.0974 Frc consts -- 17.0929 4.7596 4.7725 IR Inten -- 2.8018 105.2616 7.0967 Atom AN X Y Z X Y Z X Y Z 1 6 0.44 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.28 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.28 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.44 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.31 0.18 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.31 0.18 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 -0.10 -0.03 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.11 -0.10 -0.03 0.00 0.01 0.00 0.00 -0.01 0.00 9 1 0.03 -0.20 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.03 -0.20 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 -0.10 -0.02 0.02 -0.01 0.04 0.05 0.00 -0.04 -0.05 12 1 -0.07 0.03 -0.01 0.31 -0.17 -0.44 -0.29 0.16 0.42 13 1 -0.01 -0.07 0.03 -0.21 -0.33 -0.17 0.22 0.36 0.18 14 6 0.10 -0.02 0.02 0.01 0.04 0.05 0.00 0.04 0.05 15 1 0.07 0.03 -0.01 -0.31 -0.17 -0.44 -0.29 -0.16 -0.42 16 1 0.01 -0.07 0.03 0.21 -0.33 -0.17 0.22 -0.36 -0.18 37 38 39 A A A Frequencies -- 2748.6932 2756.2101 2760.5674 Red. masses -- 1.0691 1.0702 1.0521 Frc consts -- 4.7591 4.7900 4.7240 IR Inten -- 7.9208 120.8482 107.9465 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 5 6 -0.04 0.02 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 6 6 0.04 0.02 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.24 0.03 0.01 -0.40 -0.04 0.00 0.22 0.02 8 1 0.00 0.24 0.03 0.01 0.40 0.04 0.00 0.22 0.02 9 1 0.59 -0.30 -0.05 0.51 -0.27 -0.05 -0.01 0.00 0.00 10 1 -0.59 -0.30 -0.05 0.51 0.27 0.05 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 12 1 0.02 -0.01 -0.03 0.00 0.00 0.00 -0.20 0.15 0.33 13 1 0.03 0.05 0.03 0.01 0.01 0.01 -0.23 -0.42 -0.23 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 15 1 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.20 0.15 0.33 16 1 -0.03 0.05 0.03 0.01 -0.01 -0.01 0.23 -0.42 -0.23 40 41 42 A A A Frequencies -- 2763.5145 2767.9346 2775.3696 Red. masses -- 1.0718 1.0701 1.0559 Frc consts -- 4.8226 4.8306 4.7920 IR Inten -- 329.0669 175.7910 44.6142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 -0.04 0.00 0.00 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.05 -0.01 0.00 0.04 0.00 0.00 -0.02 0.00 5 6 0.02 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 6 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 7 1 -0.01 0.62 0.07 -0.01 0.50 0.06 0.00 -0.29 -0.03 8 1 0.01 0.62 0.07 -0.01 -0.50 -0.06 0.00 0.29 0.03 9 1 -0.22 0.11 0.02 0.30 -0.15 -0.03 -0.19 0.10 0.02 10 1 0.22 0.11 0.02 0.30 0.15 0.03 -0.19 -0.10 -0.02 11 6 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.03 -0.02 0.01 12 1 0.06 -0.04 -0.10 0.12 -0.09 -0.19 0.20 -0.14 -0.31 13 1 0.08 0.14 0.07 0.12 0.22 0.12 0.20 0.36 0.20 14 6 0.01 -0.01 0.00 -0.02 0.01 -0.01 -0.03 0.02 -0.01 15 1 -0.06 -0.04 -0.10 0.12 0.09 0.19 0.20 0.14 0.31 16 1 -0.08 0.14 0.07 0.12 -0.22 -0.12 0.20 -0.36 -0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 466.00568 820.553771246.77281 X 1.00000 0.00000 0.00000 Y 0.00000 0.99998 0.00690 Z 0.00000 -0.00690 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18586 0.10556 0.06947 Rotational constants (GHZ): 3.87279 2.19942 1.44753 1 imaginary frequencies ignored. Zero-point vibrational energy 321861.3 (Joules/Mol) 76.92670 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.28 301.13 551.62 599.27 645.56 (Kelvin) 773.73 783.82 898.03 944.62 994.26 1146.67 1190.56 1274.97 1333.77 1354.92 1393.40 1404.65 1421.34 1427.26 1439.10 1557.23 1663.31 1712.74 1768.12 1871.49 1905.48 1958.18 1972.32 2047.57 2093.46 2288.01 2356.40 2409.92 3906.01 3908.94 3954.75 3965.57 3971.84 3976.08 3982.44 3993.13 Zero-point correction= 0.122590 (Hartree/Particle) Thermal correction to Energy= 0.128844 Thermal correction to Enthalpy= 0.129788 Thermal correction to Gibbs Free Energy= 0.092588 Sum of electronic and zero-point Energies= 0.270802 Sum of electronic and thermal Energies= 0.277056 Sum of electronic and thermal Enthalpies= 0.278000 Sum of electronic and thermal Free Energies= 0.240800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.851 25.442 78.294 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.658 Vibrational 79.074 19.480 10.800 Vibration 1 0.635 1.847 2.182 Vibration 2 0.642 1.827 2.050 Vibration 3 0.753 1.506 1.026 Vibration 4 0.780 1.434 0.904 Vibration 5 0.808 1.364 0.800 Vibration 6 0.893 1.167 0.570 Vibration 7 0.900 1.151 0.555 Q Log10(Q) Ln(Q) Total Bot 0.258486D-42 -42.587563 -98.061489 Total V=0 0.631001D+14 13.800030 31.775744 Vib (Bot) 0.250640D-55 -55.600950 -128.025918 Vib (Bot) 1 0.102559D+01 0.010974 0.025269 Vib (Bot) 2 0.949240D+00 -0.022624 -0.052094 Vib (Bot) 3 0.470470D+00 -0.327468 -0.754023 Vib (Bot) 4 0.422690D+00 -0.373978 -0.861117 Vib (Bot) 5 0.382603D+00 -0.417252 -0.960758 Vib (Bot) 6 0.295233D+00 -0.529835 -1.219990 Vib (Bot) 7 0.289507D+00 -0.538341 -1.239576 Vib (V=0) 0.611848D+01 0.786644 1.811314 Vib (V=0) 1 0.164098D+01 0.215104 0.495294 Vib (V=0) 2 0.157287D+01 0.196694 0.452904 Vib (V=0) 3 0.118654D+01 0.074284 0.171045 Vib (V=0) 4 0.115473D+01 0.062479 0.143863 Vib (V=0) 5 0.112959D+01 0.052921 0.121856 Vib (V=0) 6 0.108066D+01 0.033688 0.077569 Vib (V=0) 7 0.107777D+01 0.032525 0.074891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.247166D+06 5.392989 12.417817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018558 -0.000003825 -0.000005734 2 6 0.000022891 -0.000025147 0.000009194 3 6 0.000021839 0.000025330 -0.000009373 4 6 -0.000018547 0.000003779 0.000005894 5 6 0.000011447 -0.000015092 0.000000943 6 6 0.000011438 0.000015086 -0.000000934 7 1 0.000000161 -0.000000195 -0.000000402 8 1 0.000000160 0.000000195 0.000000404 9 1 0.000000212 0.000000074 -0.000000715 10 1 0.000000211 -0.000000075 0.000000708 11 6 -0.000013534 0.000004081 0.000017078 12 1 -0.000000442 0.000009116 0.000004905 13 1 -0.000001274 -0.000003259 -0.000005329 14 6 -0.000014294 -0.000004237 -0.000017060 15 1 -0.000000432 -0.000009036 -0.000004888 16 1 -0.000001277 0.000003207 0.000005309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025330 RMS 0.000010460 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033167 RMS 0.000007249 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 --- -0.33266 0.00821 0.01121 0.01332 0.01471 Eigenvalues --- 0.02000 0.02379 0.02744 0.02922 0.03178 Eigenvalues --- 0.03341 0.04045 0.04359 0.08689 0.08710 Eigenvalues --- 0.09572 0.10214 0.10384 0.10499 0.10691 Eigenvalues --- 0.11025 0.12505 0.12902 0.15171 0.15310 Eigenvalues --- 0.19895 0.25980 0.26437 0.26489 0.26533 Eigenvalues --- 0.27274 0.27534 0.27882 0.28159 0.31612 Eigenvalues --- 0.36234 0.44988 0.46012 0.58382 0.60088 Eigenvalues --- 0.65904 0.71411 Eigenvectors required to have negative eigenvalues: A8 A6 A9 A5 D21 1 0.40466 0.40466 -0.32431 -0.32431 -0.23650 D15 R4 R7 R5 D13 1 -0.23650 0.23613 -0.21452 -0.21452 -0.20577 Angle between quadratic step and forces= 61.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68992 -0.00001 0.00000 -0.00003 -0.00003 2.68989 R2 2.59507 0.00001 0.00000 0.00003 0.00003 2.59510 R3 2.05110 0.00000 0.00000 0.00000 0.00000 2.05110 R4 2.70285 0.00003 0.00000 0.00006 0.00006 2.70292 R5 2.66312 0.00002 0.00000 0.00001 0.00001 2.66313 R6 2.68992 -0.00001 0.00000 -0.00003 -0.00003 2.68989 R7 2.66312 0.00002 0.00000 0.00001 0.00001 2.66313 R8 2.59507 0.00001 0.00000 0.00003 0.00003 2.59510 R9 2.05110 0.00000 0.00000 0.00000 0.00000 2.05110 R10 2.71560 -0.00001 0.00000 -0.00003 -0.00003 2.71557 R11 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R12 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R13 2.04038 0.00000 0.00000 -0.00002 -0.00002 2.04036 R14 2.03666 0.00000 0.00000 0.00000 0.00000 2.03666 R15 2.04038 0.00000 0.00000 -0.00002 -0.00002 2.04036 R16 2.03666 0.00000 0.00000 0.00000 0.00000 2.03666 A1 2.04554 0.00000 0.00000 0.00001 0.00001 2.04555 A2 2.09866 0.00000 0.00000 0.00001 0.00001 2.09866 A3 2.13819 0.00000 0.00000 -0.00002 -0.00002 2.13817 A4 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A5 2.36050 -0.00001 0.00000 -0.00005 -0.00005 2.36046 A6 1.82856 0.00001 0.00000 0.00005 0.00005 1.82860 A7 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A8 1.82856 0.00001 0.00000 0.00005 0.00005 1.82860 A9 2.36050 -0.00001 0.00000 -0.00005 -0.00005 2.36046 A10 2.04554 0.00000 0.00000 0.00001 0.00001 2.04555 A11 2.09866 0.00000 0.00000 0.00001 0.00001 2.09866 A12 2.13819 0.00000 0.00000 -0.00002 -0.00002 2.13817 A13 2.12381 0.00000 0.00000 0.00000 0.00000 2.12381 A14 2.10440 0.00000 0.00000 -0.00001 -0.00001 2.10439 A15 2.05486 0.00000 0.00000 0.00001 0.00001 2.05487 A16 2.12381 0.00000 0.00000 0.00000 0.00000 2.12381 A17 2.10440 0.00000 0.00000 -0.00001 -0.00001 2.10439 A18 2.05486 0.00000 0.00000 0.00001 0.00001 2.05487 A19 2.13547 0.00001 0.00000 0.00005 0.00005 2.13551 A20 2.12748 0.00000 0.00000 -0.00004 -0.00004 2.12744 A21 1.98543 0.00000 0.00000 0.00001 0.00001 1.98544 A22 2.13547 0.00001 0.00000 0.00005 0.00005 2.13551 A23 2.12748 0.00000 0.00000 -0.00004 -0.00004 2.12744 A24 1.98543 0.00000 0.00000 0.00001 0.00001 1.98544 D1 -0.22153 0.00000 0.00000 0.00007 0.00007 -0.22146 D2 2.89951 0.00000 0.00000 -0.00003 -0.00003 2.89948 D3 2.96211 0.00000 0.00000 0.00007 0.00007 2.96218 D4 -0.20003 0.00000 0.00000 -0.00003 -0.00003 -0.20006 D5 0.02271 0.00000 0.00000 -0.00002 -0.00002 0.02269 D6 -3.10248 0.00000 0.00000 -0.00002 -0.00002 -3.10250 D7 3.12122 0.00000 0.00000 -0.00001 -0.00001 3.12121 D8 -0.00396 0.00000 0.00000 -0.00001 -0.00001 -0.00398 D9 0.32863 0.00000 0.00000 -0.00010 -0.00010 0.32853 D10 -2.79801 0.00000 0.00000 -0.00002 -0.00002 -2.79803 D11 -2.79800 0.00000 0.00000 -0.00003 -0.00003 -2.79803 D12 0.35855 0.00001 0.00000 0.00005 0.00005 0.35860 D13 -2.15135 0.00001 0.00000 0.00010 0.00010 -2.15125 D14 0.69223 0.00001 0.00000 0.00020 0.00020 0.69243 D15 0.97184 0.00001 0.00000 0.00001 0.00001 0.97185 D16 -2.46777 0.00000 0.00000 0.00011 0.00011 -2.46766 D17 -0.22153 0.00000 0.00000 0.00007 0.00007 -0.22146 D18 2.96211 0.00000 0.00000 0.00007 0.00007 2.96218 D19 2.89952 0.00000 0.00000 -0.00003 -0.00003 2.89948 D20 -0.20003 0.00000 0.00000 -0.00004 -0.00004 -0.20006 D21 0.97184 0.00001 0.00000 0.00001 0.00001 0.97185 D22 -2.46777 0.00000 0.00000 0.00011 0.00011 -2.46766 D23 -2.15136 0.00001 0.00000 0.00011 0.00011 -2.15125 D24 0.69223 0.00001 0.00000 0.00020 0.00020 0.69243 D25 0.02271 0.00000 0.00000 -0.00002 -0.00002 0.02269 D26 -3.10247 0.00000 0.00000 -0.00002 -0.00002 -3.10250 D27 3.12122 0.00000 0.00000 -0.00001 -0.00001 3.12121 D28 -0.00396 0.00000 0.00000 -0.00001 -0.00001 -0.00398 D29 0.07875 0.00000 0.00000 0.00000 0.00000 0.07875 D30 -3.07881 0.00000 0.00000 0.00000 0.00000 -3.07881 D31 -3.07881 0.00000 0.00000 0.00000 0.00000 -3.07881 D32 0.04682 0.00000 0.00000 0.00000 0.00000 0.04682 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000313 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-6.432976D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4234 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3733 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4303 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4093 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4234 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4093 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3733 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.437 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0797 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0778 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0797 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0778 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.2006 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2441 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.5091 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9767 -DE/DX = 0.0 ! ! A5 A(1,2,14) 135.2469 -DE/DX = 0.0 ! ! A6 A(3,2,14) 104.7687 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9768 -DE/DX = 0.0 ! ! A8 A(2,3,11) 104.7687 -DE/DX = 0.0 ! ! A9 A(4,3,11) 135.2469 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.2006 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.2441 -DE/DX = 0.0 ! ! A12 A(5,4,8) 122.5091 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6853 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.5735 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7349 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.6853 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.5735 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7349 -DE/DX = 0.0 ! ! A19 A(3,11,12) 122.3533 -DE/DX = 0.0 ! ! A20 A(3,11,13) 121.8954 -DE/DX = 0.0 ! ! A21 A(12,11,13) 113.7566 -DE/DX = 0.0 ! ! A22 A(2,14,15) 122.3533 -DE/DX = 0.0 ! ! A23 A(2,14,16) 121.8954 -DE/DX = 0.0 ! ! A24 A(15,14,16) 113.7566 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -12.693 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 166.1297 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7164 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -11.4609 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.301 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -177.7587 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.8327 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.227 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 18.829 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -160.314 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -160.3137 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 20.5432 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) -123.2632 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) 39.662 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) 55.6821 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) -141.3927 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -12.693 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 169.7164 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 166.13 -DE/DX = 0.0 ! ! D20 D(11,3,4,8) -11.4606 -DE/DX = 0.0 ! ! D21 D(2,3,11,12) 55.682 -DE/DX = 0.0 ! ! D22 D(2,3,11,13) -141.3928 -DE/DX = 0.0 ! ! D23 D(4,3,11,12) -123.2636 -DE/DX = 0.0 ! ! D24 D(4,3,11,13) 39.6616 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 1.301 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -177.7587 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 178.8328 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.2269 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 4.512 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -176.4026 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -176.4026 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 16:07:13 2017.