Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13816. 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 25-Oct-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\TS_ unfreeze_opt+freq_PM6_JiajunRen.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 1.34532 0.88653 -0.25618 H 1.78854 1.51113 0.50782 H 1.10741 1.40661 -1.17503 C 1.53401 -0.48767 -0.25026 H 1.46772 -1.05068 -1.17445 H 2.15661 -0.95245 0.50531 C -0.59748 1.34946 0.50488 H -0.23453 1.04024 1.47908 H -0.64273 2.4227 0.38292 C -1.35827 0.51007 -0.2885 H -2.02101 0.92941 -1.04538 C -1.13953 -0.87834 -0.28177 H -1.64155 -1.48985 -1.03062 C -0.14792 -1.43274 0.51294 H 0.08397 -1.02398 1.49227 H 0.11882 -2.47707 0.41151 Add virtual bond connecting atoms C7 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms C14 and C4 Dist= 3.92D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0823 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3871 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.1373 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0842 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0838 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.0747 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0846 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0811 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3831 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4056 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0894 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3864 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0862 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3425 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.8809 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 89.7642 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6368 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 89.9087 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 109.6772 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1653 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.3978 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 110.0333 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 113.9977 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 91.5731 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 90.7966 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 87.3579 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 102.2928 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 99.4567 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.4757 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 121.7547 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.9816 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 119.9563 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.741 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 118.5548 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 118.652 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 120.6002 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 119.9442 calculate D2E/DX2 analytically ! ! A25 A(4,14,12) 100.7666 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 89.2653 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 101.8413 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.265 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 120.5472 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.2569 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -154.3644 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -1.9485 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 101.4112 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 1.4732 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 153.8891 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -102.7512 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 103.5855 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) -103.9985 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,14) -0.6388 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -52.579 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 60.8796 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) -174.3426 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -166.9222 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) -53.4636 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) 71.3142 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 70.3513 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) -176.1901 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) -51.4123 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,12) 52.6542 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) -69.0748 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) 177.298 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,12) -70.3755 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) 167.8955 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) 54.2683 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,12) 175.5908 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 53.8618 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) -59.7654 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) -111.0338 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,12) 58.9173 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 156.2073 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -33.8416 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -0.4383 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 169.5129 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -170.2796 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -0.5506 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) -0.1903 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) 169.5387 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,4) -60.1673 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 35.5826 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) -170.9462 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,4) 109.4294 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -154.8207 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -1.3494 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 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 1.345320 0.886527 -0.256184 2 1 0 1.788540 1.511130 0.507819 3 1 0 1.107408 1.406612 -1.175030 4 6 0 1.534014 -0.487665 -0.250261 5 1 0 1.467720 -1.050678 -1.174449 6 1 0 2.156610 -0.952451 0.505306 7 6 0 -0.597479 1.349464 0.504875 8 1 0 -0.234529 1.040236 1.479083 9 1 0 -0.642734 2.422703 0.382916 10 6 0 -1.358271 0.510074 -0.288503 11 1 0 -2.021014 0.929410 -1.045384 12 6 0 -1.139534 -0.878339 -0.281773 13 1 0 -1.641550 -1.489850 -1.030621 14 6 0 -0.147922 -1.432737 0.512941 15 1 0 0.083969 -1.023985 1.492271 16 1 0 0.118822 -2.477070 0.411514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081792 0.000000 3 H 1.082298 1.818473 0.000000 4 C 1.387099 2.152824 2.150692 0.000000 5 H 2.147314 3.081527 2.483566 1.084206 0.000000 6 H 2.149395 2.490926 3.080508 1.083759 1.818184 7 C 2.137286 2.391491 2.394157 2.913509 3.584112 8 H 2.351744 2.293012 2.996555 2.907380 3.782962 9 H 2.592421 2.599550 2.553945 3.689090 4.352445 10 C 2.729866 3.396861 2.769347 3.059781 3.347697 11 H 3.457872 4.154942 3.167263 3.908778 4.013561 12 C 3.047935 3.860911 3.326809 2.702125 2.761222 13 H 3.894652 4.810218 3.995887 3.420167 3.143425 14 C 2.863618 3.523672 3.533695 2.074740 2.367183 15 H 2.880652 3.209597 3.750963 2.329525 3.004476 16 H 3.641964 4.324693 4.310152 2.529515 2.523767 6 7 8 9 10 6 H 0.000000 7 C 3.589404 0.000000 8 H 3.261378 1.084636 0.000000 9 H 4.386681 1.081094 1.810919 0.000000 10 C 3.888895 1.383051 2.160608 2.149639 0.000000 11 H 4.837208 2.146206 3.094632 2.483872 1.089927 12 C 3.389624 2.423994 2.756915 3.403748 1.405554 13 H 4.132056 3.392571 3.831404 4.278293 2.151902 14 C 2.354060 2.818299 2.656412 3.889237 2.425236 15 H 2.296749 2.659433 2.088689 3.693024 2.757635 16 H 2.546731 3.894119 3.692696 4.958685 3.405122 11 12 13 14 15 11 H 0.000000 12 C 2.151294 0.000000 13 H 2.448883 1.089376 0.000000 14 C 3.393610 1.386442 2.148667 0.000000 15 H 3.832284 2.159955 3.091833 1.086250 0.000000 16 H 4.278499 2.149430 2.480578 1.082622 1.811272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.345320 -0.886527 -0.256184 2 1 0 -1.788540 -1.511130 0.507819 3 1 0 -1.107408 -1.406612 -1.175030 4 6 0 -1.534014 0.487665 -0.250261 5 1 0 -1.467720 1.050678 -1.174449 6 1 0 -2.156610 0.952451 0.505306 7 6 0 0.597479 -1.349464 0.504875 8 1 0 0.234529 -1.040236 1.479083 9 1 0 0.642734 -2.422703 0.382916 10 6 0 1.358271 -0.510074 -0.288503 11 1 0 2.021014 -0.929410 -1.045384 12 6 0 1.139534 0.878339 -0.281773 13 1 0 1.641550 1.489850 -1.030621 14 6 0 0.147922 1.432737 0.512941 15 1 0 -0.083969 1.023985 1.492271 16 1 0 -0.118821 2.477070 0.411514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078945 3.8635050 2.4568894 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0217868195 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112825589330 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.67D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.35D-03 Max=3.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.15D-04 Max=6.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.40D-04 Max=1.32D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.49D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.89D-06 Max=1.56D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.73D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 47 RMS=1.52D-07 Max=1.58D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.45D-08 Max=1.78D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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) Virtual (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 -- -1.05665 -0.95206 -0.92452 -0.80622 -0.75168 Alpha occ. eigenvalues -- -0.65610 -0.61873 -0.58793 -0.52946 -0.51202 Alpha occ. eigenvalues -- -0.50064 -0.46344 -0.46082 -0.44028 -0.42944 Alpha occ. eigenvalues -- -0.32974 -0.32178 Alpha virt. eigenvalues -- 0.01678 0.03065 0.09891 0.18616 0.19304 Alpha virt. eigenvalues -- 0.20830 0.21011 0.21627 0.21781 0.22541 Alpha virt. eigenvalues -- 0.22923 0.23467 0.23870 0.23983 0.24405 Alpha virt. eigenvalues -- 0.24434 0.24931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280381 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.863044 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856458 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.276519 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856772 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862784 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.272994 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851074 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865310 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.149252 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862836 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161163 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862065 0.000000 0.000000 0.000000 14 C 0.000000 4.261033 0.000000 0.000000 15 H 0.000000 0.000000 0.851871 0.000000 16 H 0.000000 0.000000 0.000000 0.866444 Mulliken charges: 1 1 C -0.280381 2 H 0.136956 3 H 0.143542 4 C -0.276519 5 H 0.143228 6 H 0.137216 7 C -0.272994 8 H 0.148926 9 H 0.134690 10 C -0.149252 11 H 0.137164 12 C -0.161163 13 H 0.137935 14 C -0.261033 15 H 0.148129 16 H 0.133556 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000117 4 C 0.003925 7 C 0.010622 10 C -0.012087 12 C -0.023228 14 C 0.020652 APT charges: 1 1 C -0.280381 2 H 0.136956 3 H 0.143542 4 C -0.276519 5 H 0.143228 6 H 0.137216 7 C -0.272994 8 H 0.148926 9 H 0.134690 10 C -0.149252 11 H 0.137164 12 C -0.161163 13 H 0.137935 14 C -0.261033 15 H 0.148129 16 H 0.133556 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000117 4 C 0.003925 7 C 0.010622 10 C -0.012087 12 C -0.023228 14 C 0.020652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5587 Y= -0.0424 Z= 0.1455 Tot= 0.5789 N-N= 1.440217868195D+02 E-N=-2.461108306371D+02 KE=-2.102408340157D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.406 -0.637 60.305 -6.441 -1.188 24.856 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 -0.005497235 0.001298800 0.002195775 2 1 -0.000014473 0.000003003 -0.000000853 3 1 -0.000004832 0.000017068 -0.000041296 4 6 -0.003694954 -0.002042106 0.001685350 5 1 -0.000017355 -0.000003273 -0.000030605 6 1 0.000013367 -0.000012801 0.000028942 7 6 0.005512902 -0.001287284 -0.002148923 8 1 0.000012024 -0.000014627 0.000007564 9 1 0.000003717 -0.000007155 -0.000016743 10 6 -0.000010035 -0.000028712 -0.000000714 11 1 0.000010541 -0.000004363 0.000003463 12 6 -0.000018296 0.000016448 -0.000011053 13 1 0.000014191 0.000010237 0.000014626 14 6 0.003714173 0.002017221 -0.001698762 15 1 -0.000001399 0.000024174 0.000018989 16 1 -0.000022335 0.000013369 -0.000005761 ------------------------------------------------------------------- Cartesian Forces: Max 0.005512902 RMS 0.001546621 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005890499 RMS 0.000797828 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11527 0.00166 0.00636 0.00982 0.01042 Eigenvalues --- 0.01709 0.01896 0.02323 0.02732 0.02855 Eigenvalues --- 0.03003 0.03119 0.03285 0.04119 0.04189 Eigenvalues --- 0.04311 0.04738 0.04866 0.05143 0.06045 Eigenvalues --- 0.06226 0.06303 0.07239 0.09169 0.10744 Eigenvalues --- 0.11014 0.12765 0.13300 0.25782 0.25889 Eigenvalues --- 0.25926 0.26060 0.26618 0.27232 0.27284 Eigenvalues --- 0.27552 0.27904 0.28112 0.40346 0.54917 Eigenvalues --- 0.55538 0.63936 Eigenvectors required to have negative eigenvalues: R7 R4 R3 R12 D5 1 0.60077 0.58591 -0.17147 0.16136 0.15163 D1 R14 R10 D39 D31 1 -0.14977 -0.14939 -0.14353 -0.13543 0.13154 RFO step: Lambda0=3.426242896D-04 Lambda=-2.99298459D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01426075 RMS(Int)= 0.00021212 Iteration 2 RMS(Cart)= 0.00018741 RMS(Int)= 0.00015084 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04429 0.00000 0.00000 0.00218 0.00218 2.04647 R2 2.04525 0.00004 0.00000 0.00221 0.00221 2.04745 R3 2.62124 0.00022 0.00000 -0.01018 -0.01026 2.61098 R4 4.03888 -0.00589 0.00000 -0.05370 -0.05371 3.98517 R5 2.04885 0.00003 0.00000 -0.00200 -0.00200 2.04685 R6 2.04801 0.00003 0.00000 -0.00220 -0.00220 2.04581 R7 3.92069 -0.00458 0.00000 0.08137 0.08132 4.00201 R8 2.04967 0.00001 0.00000 0.00197 0.00197 2.05164 R9 2.04297 -0.00001 0.00000 0.00177 0.00177 2.04475 R10 2.61359 -0.00007 0.00000 -0.00562 -0.00555 2.60804 R11 2.05966 -0.00001 0.00000 -0.00058 -0.00058 2.05908 R12 2.65611 -0.00025 0.00000 0.01014 0.01022 2.66633 R13 2.05862 -0.00002 0.00000 0.00064 0.00064 2.05926 R14 2.62000 -0.00015 0.00000 -0.01323 -0.01322 2.60678 R15 2.05271 0.00003 0.00000 -0.00159 -0.00159 2.05112 R16 2.04586 -0.00002 0.00000 -0.00164 -0.00164 2.04422 A1 1.99565 0.00002 0.00000 -0.00284 -0.00285 1.99280 A2 2.10977 -0.00008 0.00000 -0.00040 -0.00039 2.10938 A3 1.56668 -0.00017 0.00000 -0.00106 -0.00099 1.56569 A4 2.10551 0.00003 0.00000 -0.00036 -0.00039 2.10512 A5 1.56920 -0.00016 0.00000 0.00473 0.00477 1.57398 A6 1.91423 0.00039 0.00000 0.00470 0.00456 1.91878 A7 2.09728 0.00004 0.00000 0.00929 0.00886 2.10614 A8 2.10134 -0.00008 0.00000 0.00978 0.00945 2.11079 A9 1.92044 0.00019 0.00000 -0.00319 -0.00326 1.91718 A10 1.98964 0.00002 0.00000 0.00443 0.00368 1.99332 A11 1.59825 -0.00009 0.00000 -0.02709 -0.02692 1.57133 A12 1.58470 -0.00008 0.00000 -0.02222 -0.02207 1.56263 A13 1.52468 -0.00005 0.00000 0.00336 0.00335 1.52803 A14 1.78535 0.00003 0.00000 -0.00460 -0.00464 1.78071 A15 1.73585 0.00001 0.00000 0.01023 0.01029 1.74614 A16 1.98052 0.00001 0.00000 -0.00224 -0.00224 1.97828 A17 2.12502 0.00006 0.00000 -0.00040 -0.00046 2.12456 A18 2.11153 -0.00007 0.00000 -0.00106 -0.00107 2.11046 A19 2.09363 0.00006 0.00000 0.00321 0.00314 2.09678 A20 2.10733 -0.00014 0.00000 -0.00091 -0.00081 2.10652 A21 2.06917 0.00007 0.00000 -0.00340 -0.00345 2.06572 A22 2.07087 0.00008 0.00000 -0.00539 -0.00541 2.06546 A23 2.10487 -0.00022 0.00000 0.00175 0.00181 2.10668 A24 2.09342 0.00012 0.00000 0.00354 0.00351 2.09693 A25 1.75871 -0.00021 0.00000 -0.01619 -0.01612 1.74259 A26 1.55797 -0.00007 0.00000 -0.03377 -0.03365 1.52432 A27 1.77747 0.00024 0.00000 0.00292 0.00298 1.78044 A28 2.11647 0.00007 0.00000 0.00966 0.00890 2.12537 A29 2.10395 -0.00005 0.00000 0.00810 0.00790 2.11184 A30 1.97671 0.00000 0.00000 0.00265 0.00234 1.97905 D1 -2.69417 0.00006 0.00000 -0.01921 -0.01933 -2.71349 D2 -0.03401 0.00002 0.00000 0.03788 0.03796 0.00395 D3 1.76996 0.00002 0.00000 0.01253 0.01251 1.78247 D4 0.02571 -0.00003 0.00000 -0.02990 -0.02998 -0.00427 D5 2.68587 -0.00007 0.00000 0.02720 0.02731 2.71318 D6 -1.79335 -0.00007 0.00000 0.00184 0.00186 -1.79149 D7 1.80791 0.00005 0.00000 -0.02090 -0.02102 1.78689 D8 -1.81512 0.00001 0.00000 0.03619 0.03627 -1.77885 D9 -0.01115 0.00001 0.00000 0.01084 0.01082 -0.00033 D10 -0.91768 0.00000 0.00000 -0.01087 -0.01086 -0.92853 D11 1.06255 0.00001 0.00000 -0.01264 -0.01264 1.04991 D12 -3.04285 -0.00005 0.00000 -0.01152 -0.01153 -3.05438 D13 -2.91334 -0.00001 0.00000 -0.00801 -0.00798 -2.92133 D14 -0.93312 -0.00001 0.00000 -0.00978 -0.00977 -0.94288 D15 1.24467 -0.00007 0.00000 -0.00866 -0.00866 1.23601 D16 1.22786 -0.00007 0.00000 -0.01069 -0.01067 1.21720 D17 -3.07510 -0.00006 0.00000 -0.01246 -0.01245 -3.08755 D18 -0.89731 -0.00012 0.00000 -0.01134 -0.01134 -0.90866 D19 0.91899 0.00012 0.00000 -0.01008 -0.00994 0.90905 D20 -1.20558 0.00008 0.00000 -0.01102 -0.01118 -1.21677 D21 3.09443 0.00008 0.00000 -0.00642 -0.00644 3.08799 D22 -1.22828 0.00006 0.00000 -0.00715 -0.00693 -1.23521 D23 2.93033 0.00002 0.00000 -0.00809 -0.00817 2.92216 D24 0.94716 0.00002 0.00000 -0.00349 -0.00343 0.94373 D25 3.06464 0.00005 0.00000 -0.01004 -0.00999 3.05465 D26 0.94007 0.00001 0.00000 -0.01098 -0.01124 0.92883 D27 -1.04310 0.00001 0.00000 -0.00638 -0.00649 -1.04959 D28 -1.93791 0.00000 0.00000 0.02102 0.02103 -1.91687 D29 1.02830 -0.00011 0.00000 0.01336 0.01340 1.04170 D30 2.72633 0.00004 0.00000 0.01067 0.01066 2.73699 D31 -0.59065 -0.00007 0.00000 0.00301 0.00302 -0.58763 D32 -0.00765 0.00002 0.00000 0.02211 0.02212 0.01448 D33 2.95856 -0.00009 0.00000 0.01446 0.01449 2.97304 D34 -2.97194 0.00018 0.00000 0.01101 0.01097 -2.96097 D35 -0.00961 0.00008 0.00000 0.01077 0.01075 0.00114 D36 -0.00332 0.00007 0.00000 0.00411 0.00411 0.00079 D37 2.95901 -0.00003 0.00000 0.00387 0.00389 2.96290 D38 -1.05012 0.00029 0.00000 0.01095 0.01095 -1.03917 D39 0.62103 0.00009 0.00000 -0.03722 -0.03737 0.58366 D40 -2.98357 0.00016 0.00000 0.01527 0.01532 -2.96825 D41 1.90990 0.00018 0.00000 0.00980 0.00982 1.91972 D42 -2.70213 -0.00002 0.00000 -0.03838 -0.03850 -2.74063 D43 -0.02355 0.00005 0.00000 0.01412 0.01419 -0.00936 Item Value Threshold Converged? Maximum Force 0.005890 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.039468 0.001800 NO RMS Displacement 0.014337 0.001200 NO Predicted change in Energy= 1.878472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336970 0.897385 -0.258500 2 1 0 1.778070 1.529477 0.502198 3 1 0 1.095337 1.414196 -1.179596 4 6 0 1.542631 -0.468874 -0.251375 5 1 0 1.461651 -1.044618 -1.165248 6 1 0 2.145662 -0.936972 0.516252 7 6 0 -0.580077 1.340022 0.500644 8 1 0 -0.215780 1.026857 1.474255 9 1 0 -0.625605 2.414921 0.385255 10 6 0 -1.349226 0.508884 -0.288240 11 1 0 -2.004800 0.930082 -1.049874 12 6 0 -1.142736 -0.886857 -0.279099 13 1 0 -1.646401 -1.489286 -1.034664 14 6 0 -0.168808 -1.449566 0.519461 15 1 0 0.089393 -1.030795 1.486969 16 1 0 0.103090 -2.491477 0.416082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082945 0.000000 3 H 1.083466 1.818748 0.000000 4 C 1.381670 2.148653 2.146537 0.000000 5 H 2.146884 3.083255 2.485993 1.083145 0.000000 6 H 2.149207 2.493731 3.083354 1.082595 1.818488 7 C 2.108861 2.365746 2.373967 2.888517 3.553921 8 H 2.330287 2.274414 2.985295 2.882190 3.751234 9 H 2.563013 2.564243 2.532163 3.663717 4.327713 10 C 2.714308 3.383251 2.754995 3.052902 3.329195 11 H 3.434351 4.132591 3.140389 3.896017 3.991119 12 C 3.054977 3.870427 3.333874 2.717844 2.755536 13 H 3.898606 4.816833 3.996041 3.438707 3.142414 14 C 2.894956 3.558838 3.561740 2.117774 2.379206 15 H 2.884612 3.221241 3.755060 2.334415 2.986224 16 H 3.669047 4.356724 4.334169 2.570739 2.537654 6 7 8 9 10 6 H 0.000000 7 C 3.551704 0.000000 8 H 3.217266 1.085681 0.000000 9 H 4.351123 1.082033 1.811243 0.000000 10 C 3.866775 1.380115 2.158561 2.147138 0.000000 11 H 4.813000 2.145225 3.095349 2.483248 1.089620 12 C 3.383587 2.425608 2.756048 3.407422 1.410962 13 H 4.134021 3.391047 3.830447 4.277970 2.153635 14 C 2.370555 2.819805 2.654526 3.893705 2.425138 15 H 2.275816 2.653639 2.080198 3.687540 2.755286 16 H 2.568777 3.892846 3.687829 4.960311 3.406971 11 12 13 14 15 11 H 0.000000 12 C 2.153721 0.000000 13 H 2.445817 1.089714 0.000000 14 C 3.390635 1.379448 2.144799 0.000000 15 H 3.829654 2.158207 3.095452 1.085407 0.000000 16 H 4.277767 2.147130 2.483902 1.081755 1.811237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.469283 -0.661348 -0.253003 2 1 0 -2.010069 -1.204818 0.511825 3 1 0 -1.319113 -1.217697 -1.170512 4 6 0 -1.441438 0.720039 -0.255178 5 1 0 -1.265246 1.267711 -1.172901 6 1 0 -1.956174 1.288329 0.509089 7 6 0 0.346229 -1.416027 0.509674 8 1 0 0.040834 -1.039347 1.481039 9 1 0 0.209620 -2.483944 0.401571 10 6 0 1.243924 -0.731917 -0.284590 11 1 0 1.818369 -1.262807 -1.043168 12 6 0 1.275929 0.678682 -0.284950 13 1 0 1.873381 1.182391 -1.044426 14 6 0 0.411605 1.403020 0.509503 15 1 0 0.087269 1.040332 1.479746 16 1 0 0.319336 2.475153 0.399000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4008870 3.8686622 2.4569971 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0647925969 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\TS_unfreeze_opt+freq_PM6_JiajunRen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996426 0.003369 -0.000047 0.084403 Ang= 9.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860942855 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0054 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 -0.000206640 0.000513168 0.000034909 2 1 0.000062261 0.000018494 -0.000008771 3 1 0.000047276 0.000009248 -0.000041929 4 6 -0.000299497 -0.000615980 0.000182167 5 1 0.000021090 -0.000021420 -0.000060967 6 1 0.000078405 0.000001646 0.000028962 7 6 0.000236462 0.000083394 0.000059832 8 1 -0.000057660 -0.000001089 0.000040945 9 1 -0.000017364 0.000009707 0.000007088 10 6 -0.000119879 -0.000244968 -0.000111730 11 1 -0.000018780 -0.000000259 0.000013129 12 6 -0.000291970 0.000312674 -0.000291799 13 1 -0.000028213 -0.000004230 0.000019267 14 6 0.000659591 0.000034360 0.000018333 15 1 -0.000002423 -0.000019289 0.000070879 16 1 -0.000062659 -0.000075455 0.000039685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659591 RMS 0.000188821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509538 RMS 0.000087267 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.11324 0.00150 0.00675 0.00980 0.01042 Eigenvalues --- 0.01707 0.01896 0.02323 0.02733 0.02856 Eigenvalues --- 0.03009 0.03117 0.03283 0.04114 0.04188 Eigenvalues --- 0.04313 0.04737 0.04865 0.05144 0.06044 Eigenvalues --- 0.06225 0.06307 0.07229 0.09173 0.10745 Eigenvalues --- 0.11014 0.12758 0.13299 0.25782 0.25889 Eigenvalues --- 0.25926 0.26060 0.26617 0.27232 0.27284 Eigenvalues --- 0.27552 0.27904 0.28113 0.40412 0.54921 Eigenvalues --- 0.55545 0.63986 Eigenvectors required to have negative eigenvalues: R4 R7 R3 R12 D5 1 0.59709 0.59291 -0.16962 0.16078 0.15074 D1 R14 R10 D39 D31 1 -0.14996 -0.14729 -0.14263 -0.13429 0.13274 RFO step: Lambda0=1.963277198D-06 Lambda=-3.92364271D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178915 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04647 0.00003 0.00000 -0.00031 -0.00031 2.04617 R2 2.04745 0.00003 0.00000 -0.00028 -0.00028 2.04717 R3 2.61098 0.00051 0.00000 0.00023 0.00023 2.61121 R4 3.98517 -0.00005 0.00000 0.01236 0.01236 3.99753 R5 2.04685 0.00006 0.00000 0.00040 0.00040 2.04725 R6 2.04581 0.00006 0.00000 0.00043 0.00043 2.04624 R7 4.00201 -0.00031 0.00000 -0.00711 -0.00711 3.99490 R8 2.05164 0.00002 0.00000 -0.00025 -0.00025 2.05139 R9 2.04475 0.00001 0.00000 -0.00022 -0.00022 2.04452 R10 2.60804 0.00022 0.00000 -0.00071 -0.00071 2.60733 R11 2.05908 0.00000 0.00000 0.00011 0.00011 2.05919 R12 2.66633 -0.00012 0.00000 0.00023 0.00023 2.66656 R13 2.05926 0.00000 0.00000 -0.00010 -0.00010 2.05916 R14 2.60678 0.00045 0.00000 0.00070 0.00070 2.60748 R15 2.05112 0.00006 0.00000 0.00033 0.00033 2.05146 R16 2.04422 0.00005 0.00000 0.00035 0.00035 2.04457 A1 1.99280 0.00000 0.00000 0.00052 0.00051 1.99332 A2 2.10938 -0.00001 0.00000 0.00079 0.00079 2.11016 A3 1.56569 0.00006 0.00000 -0.00174 -0.00173 1.56396 A4 2.10512 0.00000 0.00000 0.00070 0.00069 2.10581 A5 1.57398 0.00003 0.00000 -0.00225 -0.00225 1.57173 A6 1.91878 -0.00005 0.00000 -0.00092 -0.00092 1.91787 A7 2.10614 -0.00002 0.00000 -0.00052 -0.00052 2.10562 A8 2.11079 0.00000 0.00000 -0.00074 -0.00074 2.11005 A9 1.91718 0.00003 0.00000 0.00071 0.00071 1.91789 A10 1.99332 0.00001 0.00000 -0.00016 -0.00016 1.99316 A11 1.57133 0.00001 0.00000 0.00130 0.00130 1.57263 A12 1.56263 0.00001 0.00000 0.00156 0.00156 1.56419 A13 1.52803 0.00003 0.00000 -0.00299 -0.00299 1.52504 A14 1.78071 0.00002 0.00000 0.00084 0.00084 1.78154 A15 1.74614 0.00000 0.00000 -0.00235 -0.00235 1.74379 A16 1.97828 0.00000 0.00000 0.00036 0.00036 1.97864 A17 2.12456 -0.00001 0.00000 0.00075 0.00074 2.12530 A18 2.11046 -0.00001 0.00000 0.00069 0.00069 2.11115 A19 2.09678 0.00000 0.00000 0.00007 0.00007 2.09685 A20 2.10652 0.00002 0.00000 0.00034 0.00034 2.10686 A21 2.06572 -0.00001 0.00000 -0.00027 -0.00027 2.06545 A22 2.06546 0.00000 0.00000 0.00005 0.00005 2.06550 A23 2.10668 0.00001 0.00000 0.00010 0.00010 2.10677 A24 2.09693 0.00000 0.00000 -0.00008 -0.00008 2.09686 A25 1.74259 0.00000 0.00000 0.00161 0.00161 1.74420 A26 1.52432 0.00003 0.00000 0.00161 0.00161 1.52594 A27 1.78044 0.00005 0.00000 0.00079 0.00079 1.78123 A28 2.12537 -0.00001 0.00000 -0.00028 -0.00028 2.12509 A29 2.11184 -0.00001 0.00000 -0.00079 -0.00079 2.11105 A30 1.97905 -0.00001 0.00000 -0.00049 -0.00049 1.97855 D1 -2.71349 0.00004 0.00000 -0.00088 -0.00088 -2.71437 D2 0.00395 -0.00001 0.00000 -0.00485 -0.00485 -0.00090 D3 1.78247 0.00002 0.00000 -0.00275 -0.00275 1.77972 D4 -0.00427 0.00000 0.00000 0.00469 0.00469 0.00042 D5 2.71318 -0.00005 0.00000 0.00072 0.00072 2.71390 D6 -1.79149 -0.00002 0.00000 0.00282 0.00282 -1.78867 D7 1.78689 0.00000 0.00000 0.00156 0.00156 1.78845 D8 -1.77885 -0.00004 0.00000 -0.00241 -0.00241 -1.78126 D9 -0.00033 -0.00002 0.00000 -0.00031 -0.00031 -0.00064 D10 -0.92853 -0.00001 0.00000 0.00055 0.00055 -0.92798 D11 1.04991 0.00000 0.00000 0.00032 0.00032 1.05022 D12 -3.05438 -0.00001 0.00000 0.00047 0.00047 -3.05391 D13 -2.92133 -0.00001 0.00000 0.00002 0.00002 -2.92130 D14 -0.94288 0.00000 0.00000 -0.00021 -0.00021 -0.94310 D15 1.23601 -0.00001 0.00000 -0.00005 -0.00006 1.23595 D16 1.21720 -0.00001 0.00000 0.00045 0.00045 1.21765 D17 -3.08755 0.00000 0.00000 0.00022 0.00022 -3.08733 D18 -0.90866 0.00000 0.00000 0.00038 0.00038 -0.90828 D19 0.90905 -0.00002 0.00000 0.00040 0.00040 0.90945 D20 -1.21677 -0.00002 0.00000 0.00032 0.00032 -1.21645 D21 3.08799 -0.00002 0.00000 0.00044 0.00044 3.08844 D22 -1.23521 -0.00001 0.00000 0.00025 0.00025 -1.23496 D23 2.92216 -0.00001 0.00000 0.00016 0.00016 2.92232 D24 0.94373 0.00000 0.00000 0.00029 0.00029 0.94402 D25 3.05465 -0.00002 0.00000 0.00042 0.00042 3.05507 D26 0.92883 -0.00002 0.00000 0.00034 0.00034 0.92917 D27 -1.04959 -0.00001 0.00000 0.00046 0.00046 -1.04913 D28 -1.91687 -0.00001 0.00000 -0.00216 -0.00216 -1.91903 D29 1.04170 0.00000 0.00000 -0.00128 -0.00128 1.04042 D30 2.73699 -0.00005 0.00000 0.00274 0.00274 2.73973 D31 -0.58763 -0.00004 0.00000 0.00361 0.00362 -0.58401 D32 0.01448 0.00000 0.00000 -0.00250 -0.00250 0.01198 D33 2.97304 0.00002 0.00000 -0.00162 -0.00162 2.97143 D34 -2.96097 -0.00004 0.00000 -0.00175 -0.00175 -2.96273 D35 0.00114 -0.00001 0.00000 -0.00136 -0.00136 -0.00021 D36 0.00079 -0.00003 0.00000 -0.00086 -0.00086 -0.00007 D37 2.96290 0.00000 0.00000 -0.00046 -0.00046 2.96244 D38 -1.03917 -0.00002 0.00000 -0.00189 -0.00190 -1.04106 D39 0.58366 0.00001 0.00000 0.00099 0.00099 0.58465 D40 -2.96825 -0.00007 0.00000 -0.00369 -0.00369 -2.97194 D41 1.91972 0.00001 0.00000 -0.00148 -0.00148 1.91824 D42 -2.74063 0.00004 0.00000 0.00140 0.00140 -2.73923 D43 -0.00936 -0.00005 0.00000 -0.00327 -0.00327 -0.01263 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.006675 0.001800 NO RMS Displacement 0.001790 0.001200 NO Predicted change in Energy=-9.801487D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339207 0.895807 -0.259097 2 1 0 1.778876 1.527848 0.502242 3 1 0 1.095871 1.412743 -1.179500 4 6 0 1.542603 -0.470911 -0.251258 5 1 0 1.462207 -1.046386 -1.165603 6 1 0 2.146707 -0.938766 0.515995 7 6 0 -0.583599 1.341494 0.501889 8 1 0 -0.216784 1.028012 1.474305 9 1 0 -0.629137 2.416275 0.386505 10 6 0 -1.350310 0.509701 -0.288021 11 1 0 -2.006401 0.930183 -1.049685 12 6 0 -1.141889 -0.885878 -0.279633 13 1 0 -1.645186 -1.488674 -1.035075 14 6 0 -0.166747 -1.447925 0.518550 15 1 0 0.090386 -1.029604 1.486736 16 1 0 0.103567 -2.490540 0.416170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082784 0.000000 3 H 1.083317 1.818791 0.000000 4 C 1.381792 2.149099 2.146941 0.000000 5 H 2.146857 3.083612 2.486305 1.083356 0.000000 6 H 2.149065 2.493927 3.083594 1.082823 1.818761 7 C 2.115401 2.369814 2.377554 2.893575 3.559188 8 H 2.333081 2.275390 2.985592 2.884403 3.753832 9 H 2.569631 2.569285 2.536750 3.668657 4.332756 10 C 2.717245 3.384220 2.755726 3.054816 3.331938 11 H 3.437922 4.134490 3.142262 3.898203 3.993934 12 C 3.054614 3.868885 3.331815 2.716524 2.755362 13 H 3.898012 4.815283 3.994055 3.436890 3.141425 14 C 2.892354 3.555410 3.558230 2.114011 2.377204 15 H 2.883521 3.218817 3.752981 2.332744 2.986147 16 H 3.667443 4.354482 4.332026 2.568110 2.536432 6 7 8 9 10 6 H 0.000000 7 C 3.557296 0.000000 8 H 3.220662 1.085549 0.000000 9 H 4.356418 1.081916 1.811248 0.000000 10 C 3.869577 1.379740 2.158546 2.147114 0.000000 11 H 4.815873 2.144977 3.095614 2.483539 1.089676 12 C 3.383886 2.425625 2.755920 3.407473 1.411082 13 H 4.133602 3.391029 3.830278 4.278068 2.153728 14 C 2.368822 2.820444 2.654475 3.894006 2.425629 15 H 2.275751 2.654483 2.080455 3.688130 2.755871 16 H 2.567565 3.894102 3.688155 4.961307 3.407505 11 12 13 14 15 11 H 0.000000 12 C 2.153704 0.000000 13 H 2.445722 1.089661 0.000000 14 C 3.391031 1.379817 2.145039 0.000000 15 H 3.830237 2.158522 3.095559 1.085584 0.000000 16 H 4.278089 2.147147 2.483543 1.081942 1.811248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.454169 -0.695793 -0.253935 2 1 0 -1.979559 -1.253553 0.511108 3 1 0 -1.288586 -1.247687 -1.171307 4 6 0 -1.458723 0.685991 -0.254086 5 1 0 -1.297143 1.238603 -1.171786 6 1 0 -1.988518 1.240358 0.510442 7 6 0 0.385138 -1.409192 0.509564 8 1 0 0.068124 -1.040556 1.480145 9 1 0 0.275403 -2.479985 0.400470 10 6 0 1.262890 -0.701002 -0.285232 11 1 0 1.850954 -1.215940 -1.044451 12 6 0 1.257518 0.710070 -0.285003 13 1 0 1.841669 1.229765 -1.043981 14 6 0 0.374134 1.411230 0.509919 15 1 0 0.060324 1.039884 1.480547 16 1 0 0.256611 2.481287 0.401451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991745 3.8661838 2.4557016 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0468434845 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\TS_unfreeze_opt+freq_PM6_JiajunRen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.000445 -0.000107 -0.012527 Ang= -1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860211613 A.U. after 14 cycles NFock= 13 Conv=0.14D-08 -V/T= 1.0054 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 -0.000030857 -0.000001179 0.000012947 2 1 -0.000005565 -0.000001205 -0.000003528 3 1 -0.000000065 -0.000002653 0.000004540 4 6 -0.000003214 0.000010674 0.000004202 5 1 -0.000003905 0.000000923 0.000004500 6 1 -0.000003454 0.000003369 -0.000000091 7 6 0.000037363 0.000003026 -0.000002980 8 1 -0.000000335 0.000000281 -0.000005002 9 1 0.000006978 -0.000004026 -0.000000745 10 6 -0.000003701 -0.000002765 -0.000008743 11 1 -0.000001490 0.000000323 0.000001125 12 6 0.000000974 -0.000000956 -0.000002025 13 1 -0.000001657 -0.000000568 0.000001333 14 6 0.000006757 -0.000008022 0.000001960 15 1 0.000002376 0.000000077 -0.000005287 16 1 -0.000000205 0.000002701 -0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037363 RMS 0.000008129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040987 RMS 0.000005428 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.11237 0.00156 0.00730 0.00981 0.01042 Eigenvalues --- 0.01708 0.01896 0.02323 0.02731 0.02857 Eigenvalues --- 0.03015 0.03117 0.03281 0.04112 0.04188 Eigenvalues --- 0.04311 0.04738 0.04865 0.05148 0.06044 Eigenvalues --- 0.06228 0.06326 0.07241 0.09180 0.10747 Eigenvalues --- 0.11014 0.12760 0.13300 0.25782 0.25889 Eigenvalues --- 0.25926 0.26060 0.26618 0.27232 0.27288 Eigenvalues --- 0.27552 0.27904 0.28113 0.40430 0.54921 Eigenvalues --- 0.55567 0.63987 Eigenvectors required to have negative eigenvalues: R7 R4 R3 R12 D5 1 0.59742 0.59068 -0.17034 0.16118 0.15130 D1 R14 R10 D39 D31 1 -0.15086 -0.14762 -0.14216 -0.13546 0.13214 RFO step: Lambda0=6.140853388D-09 Lambda=-7.13756586D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039800 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04617 -0.00001 0.00000 0.00003 0.00003 2.04619 R2 2.04717 -0.00001 0.00000 0.00003 0.00003 2.04720 R3 2.61121 -0.00001 0.00000 -0.00006 -0.00006 2.61115 R4 3.99753 -0.00004 0.00000 -0.00131 -0.00131 3.99622 R5 2.04725 0.00000 0.00000 -0.00005 -0.00005 2.04720 R6 2.04624 0.00000 0.00000 -0.00005 -0.00005 2.04619 R7 3.99490 -0.00001 0.00000 0.00137 0.00137 3.99628 R8 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R9 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.60733 0.00001 0.00000 0.00005 0.00005 2.60739 R11 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R12 2.66656 0.00000 0.00000 0.00004 0.00004 2.66660 R13 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R14 2.60748 0.00000 0.00000 -0.00010 -0.00010 2.60738 R15 2.05146 0.00000 0.00000 -0.00005 -0.00005 2.05141 R16 2.04457 0.00000 0.00000 -0.00004 -0.00004 2.04453 A1 1.99332 0.00000 0.00000 -0.00007 -0.00007 1.99324 A2 2.11016 0.00000 0.00000 -0.00004 -0.00004 2.11012 A3 1.56396 0.00000 0.00000 0.00006 0.00006 1.56402 A4 2.10581 0.00000 0.00000 -0.00008 -0.00008 2.10573 A5 1.57173 0.00000 0.00000 0.00038 0.00038 1.57211 A6 1.91787 0.00000 0.00000 0.00004 0.00004 1.91790 A7 2.10562 0.00000 0.00000 0.00012 0.00012 2.10574 A8 2.11005 0.00000 0.00000 0.00008 0.00008 2.11014 A9 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A10 1.99316 0.00000 0.00000 0.00009 0.00009 1.99325 A11 1.57263 0.00000 0.00000 -0.00054 -0.00054 1.57209 A12 1.56419 0.00000 0.00000 -0.00020 -0.00020 1.56399 A13 1.52504 0.00000 0.00000 0.00035 0.00035 1.52539 A14 1.78154 0.00000 0.00000 -0.00019 -0.00019 1.78135 A15 1.74379 0.00000 0.00000 0.00022 0.00022 1.74401 A16 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97861 A17 2.12530 0.00000 0.00000 -0.00010 -0.00010 2.12520 A18 2.11115 0.00000 0.00000 -0.00003 -0.00003 2.11112 A19 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A20 2.10686 0.00000 0.00000 -0.00003 -0.00003 2.10684 A21 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A22 2.06550 0.00000 0.00000 -0.00005 -0.00005 2.06546 A23 2.10677 0.00000 0.00000 0.00006 0.00006 2.10684 A24 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A25 1.74420 0.00000 0.00000 -0.00020 -0.00020 1.74400 A26 1.52594 -0.00001 0.00000 -0.00055 -0.00055 1.52539 A27 1.78123 0.00001 0.00000 0.00009 0.00009 1.78132 A28 2.12509 0.00000 0.00000 0.00011 0.00011 2.12520 A29 2.11105 0.00000 0.00000 0.00008 0.00008 2.11113 A30 1.97855 0.00000 0.00000 0.00007 0.00007 1.97862 D1 -2.71437 0.00000 0.00000 0.00013 0.00013 -2.71424 D2 -0.00090 0.00000 0.00000 0.00097 0.00097 0.00007 D3 1.77972 0.00000 0.00000 0.00075 0.00075 1.78047 D4 0.00042 0.00000 0.00000 -0.00041 -0.00041 0.00001 D5 2.71390 0.00000 0.00000 0.00042 0.00042 2.71432 D6 -1.78867 0.00000 0.00000 0.00021 0.00021 -1.78846 D7 1.78845 0.00000 0.00000 0.00005 0.00005 1.78850 D8 -1.78126 0.00000 0.00000 0.00088 0.00088 -1.78037 D9 -0.00064 0.00000 0.00000 0.00067 0.00067 0.00003 D10 -0.92798 0.00000 0.00000 -0.00059 -0.00059 -0.92857 D11 1.05022 0.00000 0.00000 -0.00055 -0.00055 1.04967 D12 -3.05391 0.00000 0.00000 -0.00057 -0.00057 -3.05448 D13 -2.92130 0.00000 0.00000 -0.00052 -0.00052 -2.92182 D14 -0.94310 0.00000 0.00000 -0.00047 -0.00047 -0.94357 D15 1.23595 0.00000 0.00000 -0.00049 -0.00049 1.23546 D16 1.21765 0.00000 0.00000 -0.00060 -0.00060 1.21705 D17 -3.08733 0.00000 0.00000 -0.00056 -0.00056 -3.08789 D18 -0.90828 0.00000 0.00000 -0.00057 -0.00057 -0.90885 D19 0.90945 0.00000 0.00000 -0.00065 -0.00065 0.90880 D20 -1.21645 0.00000 0.00000 -0.00065 -0.00065 -1.21710 D21 3.08844 0.00000 0.00000 -0.00061 -0.00061 3.08783 D22 -1.23496 0.00000 0.00000 -0.00055 -0.00055 -1.23551 D23 2.92232 0.00000 0.00000 -0.00055 -0.00055 2.92177 D24 0.94402 0.00000 0.00000 -0.00051 -0.00051 0.94352 D25 3.05507 0.00000 0.00000 -0.00064 -0.00064 3.05443 D26 0.92917 0.00000 0.00000 -0.00065 -0.00065 0.92852 D27 -1.04913 0.00000 0.00000 -0.00060 -0.00060 -1.04973 D28 -1.91903 0.00000 0.00000 0.00033 0.00033 -1.91870 D29 1.04042 0.00000 0.00000 0.00028 0.00028 1.04069 D30 2.73973 0.00000 0.00000 -0.00020 -0.00020 2.73953 D31 -0.58401 0.00000 0.00000 -0.00026 -0.00026 -0.58427 D32 0.01198 0.00000 0.00000 0.00024 0.00024 0.01222 D33 2.97143 0.00000 0.00000 0.00018 0.00018 2.97161 D34 -2.96273 0.00000 0.00000 0.00014 0.00014 -2.96259 D35 -0.00021 0.00000 0.00000 0.00023 0.00023 0.00002 D36 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 D37 2.96244 0.00000 0.00000 0.00018 0.00018 2.96262 D38 -1.04106 0.00001 0.00000 0.00036 0.00036 -1.04070 D39 0.58465 0.00000 0.00000 -0.00040 -0.00040 0.58425 D40 -2.97194 0.00000 0.00000 0.00036 0.00036 -2.97157 D41 1.91824 0.00001 0.00000 0.00046 0.00046 1.91870 D42 -2.73923 0.00000 0.00000 -0.00030 -0.00030 -2.73953 D43 -0.01263 0.00000 0.00000 0.00046 0.00046 -0.01217 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001182 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-3.261740D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1154 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0834 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,14) 2.114 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3797 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2087 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9034 -DE/DX = 0.0 ! ! A3 A(2,1,7) 89.6082 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6543 -DE/DX = 0.0 ! ! A5 A(3,1,7) 90.0534 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.8856 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6432 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.897 -DE/DX = 0.0 ! ! A9 A(1,4,14) 109.8869 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.1994 -DE/DX = 0.0 ! ! A11 A(5,4,14) 90.105 -DE/DX = 0.0 ! ! A12 A(6,4,14) 89.6217 -DE/DX = 0.0 ! ! A13 A(1,7,8) 87.3784 -DE/DX = 0.0 ! ! A14 A(1,7,9) 102.0749 -DE/DX = 0.0 ! ! A15 A(1,7,10) 99.9119 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3676 -DE/DX = 0.0 ! ! A17 A(8,7,10) 121.7707 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.9601 -DE/DX = 0.0 ! ! A19 A(7,10,11) 120.1405 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7144 -DE/DX = 0.0 ! ! A21 A(11,10,12) 118.3414 -DE/DX = 0.0 ! ! A22 A(10,12,13) 118.3447 -DE/DX = 0.0 ! ! A23 A(10,12,14) 120.7093 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.141 -DE/DX = 0.0 ! ! A25 A(4,14,12) 99.9354 -DE/DX = 0.0 ! ! A26 A(4,14,15) 87.4296 -DE/DX = 0.0 ! ! A27 A(4,14,16) 102.0572 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.7588 -DE/DX = 0.0 ! ! A29 A(12,14,16) 120.9545 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3628 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5221 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0513 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 101.9706 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0242 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.4949 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -102.4831 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 102.4707 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -102.0585 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) -0.0366 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -53.1695 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 60.1735 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -174.9763 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -167.3783 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) -54.0354 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 70.8148 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 69.7662 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -176.8909 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) -52.0407 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 52.1078 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -69.6974 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 176.9546 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) -70.7582 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 167.4366 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 54.0885 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) 175.0426 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 53.2374 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -60.1107 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) -109.9524 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) 59.6115 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 156.9748 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -33.4613 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 0.6862 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 170.2502 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -169.7517 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.0123 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -0.0039 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 169.7355 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) -59.6484 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 33.4979 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -170.2794 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 109.9073 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -156.9464 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -0.7237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339207 0.895807 -0.259097 2 1 0 1.778876 1.527848 0.502242 3 1 0 1.095871 1.412743 -1.179500 4 6 0 1.542603 -0.470911 -0.251258 5 1 0 1.462207 -1.046386 -1.165603 6 1 0 2.146707 -0.938766 0.515995 7 6 0 -0.583599 1.341494 0.501889 8 1 0 -0.216784 1.028012 1.474305 9 1 0 -0.629137 2.416275 0.386505 10 6 0 -1.350310 0.509701 -0.288021 11 1 0 -2.006401 0.930183 -1.049685 12 6 0 -1.141889 -0.885878 -0.279633 13 1 0 -1.645186 -1.488674 -1.035075 14 6 0 -0.166747 -1.447925 0.518550 15 1 0 0.090386 -1.029604 1.486736 16 1 0 0.103567 -2.490540 0.416170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082784 0.000000 3 H 1.083317 1.818791 0.000000 4 C 1.381792 2.149099 2.146941 0.000000 5 H 2.146857 3.083612 2.486305 1.083356 0.000000 6 H 2.149065 2.493927 3.083594 1.082823 1.818761 7 C 2.115401 2.369814 2.377554 2.893575 3.559188 8 H 2.333081 2.275390 2.985592 2.884403 3.753832 9 H 2.569631 2.569285 2.536750 3.668657 4.332756 10 C 2.717245 3.384220 2.755726 3.054816 3.331938 11 H 3.437922 4.134490 3.142262 3.898203 3.993934 12 C 3.054614 3.868885 3.331815 2.716524 2.755362 13 H 3.898012 4.815283 3.994055 3.436890 3.141425 14 C 2.892354 3.555410 3.558230 2.114011 2.377204 15 H 2.883521 3.218817 3.752981 2.332744 2.986147 16 H 3.667443 4.354482 4.332026 2.568110 2.536432 6 7 8 9 10 6 H 0.000000 7 C 3.557296 0.000000 8 H 3.220662 1.085549 0.000000 9 H 4.356418 1.081916 1.811248 0.000000 10 C 3.869577 1.379740 2.158546 2.147114 0.000000 11 H 4.815873 2.144977 3.095614 2.483539 1.089676 12 C 3.383886 2.425625 2.755920 3.407473 1.411082 13 H 4.133602 3.391029 3.830278 4.278068 2.153728 14 C 2.368822 2.820444 2.654475 3.894006 2.425629 15 H 2.275751 2.654483 2.080455 3.688130 2.755871 16 H 2.567565 3.894102 3.688155 4.961307 3.407505 11 12 13 14 15 11 H 0.000000 12 C 2.153704 0.000000 13 H 2.445722 1.089661 0.000000 14 C 3.391031 1.379817 2.145039 0.000000 15 H 3.830237 2.158522 3.095559 1.085584 0.000000 16 H 4.278089 2.147147 2.483543 1.081942 1.811248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.454169 -0.695793 -0.253935 2 1 0 -1.979559 -1.253553 0.511108 3 1 0 -1.288586 -1.247687 -1.171307 4 6 0 -1.458723 0.685991 -0.254086 5 1 0 -1.297143 1.238603 -1.171786 6 1 0 -1.988518 1.240358 0.510442 7 6 0 0.385138 -1.409192 0.509564 8 1 0 0.068124 -1.040556 1.480145 9 1 0 0.275403 -2.479985 0.400470 10 6 0 1.262890 -0.701002 -0.285232 11 1 0 1.850954 -1.215940 -1.044451 12 6 0 1.257518 0.710070 -0.285003 13 1 0 1.841669 1.229765 -1.043981 14 6 0 0.374134 1.411230 0.509919 15 1 0 0.060324 1.039884 1.480547 16 1 0 0.256611 2.481287 0.401451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991745 3.8661838 2.4557016 ********************************************************************** 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) Virtual (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 -- -1.05765 -0.95266 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32532 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280372 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862560 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856139 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280266 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856155 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862548 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268569 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850788 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865332 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153780 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862506 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154041 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862488 0.000000 0.000000 0.000000 14 C 0.000000 4.268293 0.000000 0.000000 15 H 0.000000 0.000000 0.850808 0.000000 16 H 0.000000 0.000000 0.000000 0.865357 Mulliken charges: 1 1 C -0.280372 2 H 0.137440 3 H 0.143861 4 C -0.280266 5 H 0.143845 6 H 0.137452 7 C -0.268569 8 H 0.149212 9 H 0.134668 10 C -0.153780 11 H 0.137494 12 C -0.154041 13 H 0.137512 14 C -0.268293 15 H 0.149192 16 H 0.134643 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000929 4 C 0.001032 7 C 0.015311 10 C -0.016286 12 C -0.016529 14 C 0.015542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0009 Z= 0.1478 Tot= 0.5520 N-N= 1.440468434845D+02 E-N=-2.461438475656D+02 KE=-2.102702961083D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RPM6|ZDO|C6H10|JR814|25-Oct-2016|0| |# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,1.3392072457,0.8958070598,-0.2590966407|H, 1.7788761964,1.5278479968,0.5022420338|H,1.0958713758,1.4127431734,-1. 1794995085|C,1.5426032613,-0.4709110566,-0.2512581429|H,1.4622069071,- 1.0463859583,-1.1656026785|H,2.1467066114,-0.9387658851,0.5159947161|C ,-0.5835988517,1.3414942124,0.5018890605|H,-0.2167840589,1.0280124095, 1.474304904|H,-0.6291370383,2.4162751035,0.3865045694|C,-1.3503101261, 0.509701175,-0.2880205419|H,-2.0064014066,0.9301833383,-1.0496854214|C ,-1.1418890639,-0.8858784767,-0.2796334419|H,-1.6451863955,-1.48867356 8,-1.0350748338|C,-0.1667472608,-1.4479250076,0.518550388|H,0.09038580 17,-1.0296035323,1.4867355177|H,0.1035668022,-2.4905399843,0.416170020 2||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=1.376e-009|RMS F=8.129e-006|Dipole=0.2069964,0.0308216,0.0579643|PG=C01 [X(C6H10)]||@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 25 15:33:35 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\TS_unfreeze_opt+freq_PM6_JiajunRen.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3392072457,0.8958070598,-0.2590966407 H,0,1.7788761964,1.5278479968,0.5022420338 H,0,1.0958713758,1.4127431734,-1.1794995085 C,0,1.5426032613,-0.4709110566,-0.2512581429 H,0,1.4622069071,-1.0463859583,-1.1656026785 H,0,2.1467066114,-0.9387658851,0.5159947161 C,0,-0.5835988517,1.3414942124,0.5018890605 H,0,-0.2167840589,1.0280124095,1.474304904 H,0,-0.6291370383,2.4162751035,0.3865045694 C,0,-1.3503101261,0.509701175,-0.2880205419 H,0,-2.0064014066,0.9301833383,-1.0496854214 C,0,-1.1418890639,-0.8858784767,-0.2796334419 H,0,-1.6451863955,-1.488673568,-1.0350748338 C,0,-0.1667472608,-1.4479250076,0.518550388 H,0,0.0903858017,-1.0296035323,1.4867355177 H,0,0.1035668022,-2.4905399843,0.4161700202 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.1154 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0834 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.114 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0855 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3797 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4111 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2087 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9034 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 89.6082 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6543 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 90.0534 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 109.8856 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.6432 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.897 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 109.8869 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.1994 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 90.105 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 89.6217 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 87.3784 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 102.0749 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 99.9119 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3676 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 121.7707 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.9601 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 120.1405 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.7144 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 118.3414 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 118.3447 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 120.7093 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 120.141 calculate D2E/DX2 analytically ! ! A25 A(4,14,12) 99.9354 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 87.4296 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 102.0572 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.7588 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 120.9545 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.3628 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5221 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0513 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 101.9706 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0242 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 155.4949 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -102.4831 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 102.4707 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) -102.0585 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,14) -0.0366 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -53.1695 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 60.1735 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) -174.9763 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -167.3783 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) -54.0354 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) 70.8148 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 69.7662 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) -176.8909 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) -52.0407 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,12) 52.1078 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) -69.6974 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) 176.9546 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,12) -70.7582 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) 167.4366 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) 54.0885 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,12) 175.0426 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 53.2374 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) -60.1107 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) -109.9524 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,12) 59.6115 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 156.9748 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -33.4613 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) 0.6862 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 170.2502 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -169.7517 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -0.0123 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) -0.0039 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) 169.7355 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,4) -59.6484 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 33.4979 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) -170.2794 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,4) 109.9073 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -156.9464 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -0.7237 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 1.339207 0.895807 -0.259097 2 1 0 1.778876 1.527848 0.502242 3 1 0 1.095871 1.412743 -1.179500 4 6 0 1.542603 -0.470911 -0.251258 5 1 0 1.462207 -1.046386 -1.165603 6 1 0 2.146707 -0.938766 0.515995 7 6 0 -0.583599 1.341494 0.501889 8 1 0 -0.216784 1.028012 1.474305 9 1 0 -0.629137 2.416275 0.386505 10 6 0 -1.350310 0.509701 -0.288021 11 1 0 -2.006401 0.930183 -1.049685 12 6 0 -1.141889 -0.885878 -0.279633 13 1 0 -1.645186 -1.488674 -1.035075 14 6 0 -0.166747 -1.447925 0.518550 15 1 0 0.090386 -1.029604 1.486736 16 1 0 0.103567 -2.490540 0.416170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082784 0.000000 3 H 1.083317 1.818791 0.000000 4 C 1.381792 2.149099 2.146941 0.000000 5 H 2.146857 3.083612 2.486305 1.083356 0.000000 6 H 2.149065 2.493927 3.083594 1.082823 1.818761 7 C 2.115401 2.369814 2.377554 2.893575 3.559188 8 H 2.333081 2.275390 2.985592 2.884403 3.753832 9 H 2.569631 2.569285 2.536750 3.668657 4.332756 10 C 2.717245 3.384220 2.755726 3.054816 3.331938 11 H 3.437922 4.134490 3.142262 3.898203 3.993934 12 C 3.054614 3.868885 3.331815 2.716524 2.755362 13 H 3.898012 4.815283 3.994055 3.436890 3.141425 14 C 2.892354 3.555410 3.558230 2.114011 2.377204 15 H 2.883521 3.218817 3.752981 2.332744 2.986147 16 H 3.667443 4.354482 4.332026 2.568110 2.536432 6 7 8 9 10 6 H 0.000000 7 C 3.557296 0.000000 8 H 3.220662 1.085549 0.000000 9 H 4.356418 1.081916 1.811248 0.000000 10 C 3.869577 1.379740 2.158546 2.147114 0.000000 11 H 4.815873 2.144977 3.095614 2.483539 1.089676 12 C 3.383886 2.425625 2.755920 3.407473 1.411082 13 H 4.133602 3.391029 3.830278 4.278068 2.153728 14 C 2.368822 2.820444 2.654475 3.894006 2.425629 15 H 2.275751 2.654483 2.080455 3.688130 2.755871 16 H 2.567565 3.894102 3.688155 4.961307 3.407505 11 12 13 14 15 11 H 0.000000 12 C 2.153704 0.000000 13 H 2.445722 1.089661 0.000000 14 C 3.391031 1.379817 2.145039 0.000000 15 H 3.830237 2.158522 3.095559 1.085584 0.000000 16 H 4.278089 2.147147 2.483543 1.081942 1.811248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.454169 -0.695793 -0.253935 2 1 0 -1.979559 -1.253553 0.511108 3 1 0 -1.288586 -1.247687 -1.171307 4 6 0 -1.458723 0.685991 -0.254086 5 1 0 -1.297143 1.238603 -1.171786 6 1 0 -1.988518 1.240358 0.510442 7 6 0 0.385138 -1.409192 0.509564 8 1 0 0.068124 -1.040556 1.480145 9 1 0 0.275403 -2.479985 0.400470 10 6 0 1.262890 -0.701002 -0.285232 11 1 0 1.850954 -1.215940 -1.044451 12 6 0 1.257518 0.710070 -0.285003 13 1 0 1.841669 1.229765 -1.043981 14 6 0 0.374134 1.411230 0.509919 15 1 0 0.060324 1.039884 1.480547 16 1 0 0.256611 2.481287 0.401451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991745 3.8661838 2.4557016 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0468434845 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\TS_unfreeze_opt+freq_PM6_JiajunRen.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=895124. 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) = 0.112860211615 A.U. after 2 cycles NFock= 1 Conv=0.15D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.62D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=7.36D-08 Max=9.99D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.84D-08 Max=1.72D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.60D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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) Virtual (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 -- -1.05765 -0.95266 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32532 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280372 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862560 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856139 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280266 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856155 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862548 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268569 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850788 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865332 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153780 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862506 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154041 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862488 0.000000 0.000000 0.000000 14 C 0.000000 4.268293 0.000000 0.000000 15 H 0.000000 0.000000 0.850808 0.000000 16 H 0.000000 0.000000 0.000000 0.865357 Mulliken charges: 1 1 C -0.280372 2 H 0.137440 3 H 0.143861 4 C -0.280266 5 H 0.143845 6 H 0.137452 7 C -0.268569 8 H 0.149212 9 H 0.134668 10 C -0.153780 11 H 0.137494 12 C -0.154041 13 H 0.137512 14 C -0.268293 15 H 0.149192 16 H 0.134643 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000929 4 C 0.001032 7 C 0.015311 10 C -0.016286 12 C -0.016529 14 C 0.015542 APT charges: 1 1 C -0.303763 2 H 0.150666 3 H 0.135705 4 C -0.303735 5 H 0.135684 6 H 0.150711 7 C -0.220003 8 H 0.122253 9 H 0.154896 10 C -0.193961 11 H 0.154221 12 C -0.194790 13 H 0.154325 14 C -0.219395 15 H 0.122186 16 H 0.154925 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017392 4 C -0.017340 7 C 0.057146 10 C -0.039740 12 C -0.040466 14 C 0.057715 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0009 Z= 0.1478 Tot= 0.5520 N-N= 1.440468434845D+02 E-N=-2.461438475664D+02 KE=-2.102702961082D+01 Exact polarizability: 62.768 -0.017 67.155 -6.711 -0.030 33.561 Approx polarizability: 52.485 -0.020 60.150 -7.639 -0.033 24.973 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 --- -948.9908 -0.7000 -0.1552 -0.0067 2.0048 3.9733 Low frequencies --- 4.8449 145.1761 200.4761 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5121596 4.9028675 3.6306928 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 -- -948.9908 145.1761 200.4760 Red. masses -- 6.8313 2.0459 4.7252 Frc consts -- 3.6248 0.0254 0.1119 IR Inten -- 15.7307 0.5796 2.1951 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 3 1 -0.19 0.05 -0.08 -0.20 -0.21 0.30 0.17 0.30 -0.09 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.01 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 6 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 7 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.14 0.10 8 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 9 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 10 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 11 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 12 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 13 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 14 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.11 15 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 16 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.25 -0.14 -0.10 4 5 6 A A A Frequencies -- 272.3408 355.1021 406.9008 Red. masses -- 2.6566 2.7483 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4116 0.6349 1.2562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 0.02 2 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 3 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 5 1 -0.20 0.00 0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 6 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 7 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 8 1 -0.12 -0.22 -0.14 -0.02 0.47 -0.07 0.29 0.02 0.13 9 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 10 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 11 1 0.33 0.04 0.21 0.19 -0.10 0.10 -0.39 0.01 -0.36 12 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 13 1 0.33 -0.04 0.21 0.19 0.11 0.10 0.39 0.01 0.36 14 6 -0.03 0.07 -0.16 -0.01 -0.22 0.01 -0.05 -0.01 -0.06 15 1 -0.13 0.22 -0.14 -0.02 -0.47 -0.07 -0.28 0.02 -0.13 16 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 7 8 9 A A A Frequencies -- 467.4373 592.4390 662.0707 Red. masses -- 3.6317 2.3567 1.0869 Frc consts -- 0.4675 0.4874 0.2807 IR Inten -- 3.5553 3.2354 6.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.30 0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 -0.29 3 1 0.29 0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 0.08 4 6 -0.27 0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.29 0.05 -0.11 0.04 -0.01 0.00 0.47 -0.07 0.08 6 1 -0.29 0.06 -0.14 0.00 0.00 -0.01 -0.41 0.07 -0.29 7 6 -0.09 -0.02 -0.08 0.03 0.09 -0.07 0.01 -0.01 -0.01 8 1 -0.01 -0.13 0.00 0.10 0.48 -0.17 -0.02 -0.02 -0.02 9 1 -0.09 -0.02 -0.17 -0.14 0.08 0.30 0.02 -0.01 -0.02 10 6 0.08 -0.04 0.07 0.13 -0.13 -0.13 0.00 0.00 -0.02 11 1 0.25 -0.07 0.22 0.22 -0.04 -0.08 0.03 0.00 0.01 12 6 -0.08 -0.04 -0.07 -0.12 -0.13 0.13 0.00 0.00 -0.02 13 1 -0.25 -0.07 -0.22 -0.22 -0.05 0.08 0.03 0.00 0.01 14 6 0.09 -0.02 0.08 -0.03 0.09 0.07 0.01 0.01 -0.01 15 1 0.01 -0.13 0.00 -0.10 0.48 0.17 -0.02 0.02 -0.02 16 1 0.09 -0.02 0.17 0.14 0.08 -0.30 0.02 0.01 -0.02 10 11 12 A A A Frequencies -- 712.9812 796.8021 863.1944 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7658 0.0030 9.0525 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 2 1 0.04 0.01 0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 3 1 -0.01 -0.02 0.02 -0.03 0.02 -0.03 0.05 -0.42 0.26 4 6 0.03 0.00 0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 5 1 -0.01 0.02 0.02 0.03 0.02 0.03 0.04 0.42 0.26 6 1 0.04 -0.01 0.04 0.06 -0.02 0.04 -0.21 -0.42 0.16 7 6 0.00 -0.04 -0.02 0.02 0.03 0.03 0.00 0.00 0.00 8 1 -0.29 0.16 -0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 9 1 0.32 -0.10 0.31 -0.40 0.11 -0.33 0.00 0.00 -0.01 10 6 -0.05 -0.01 -0.03 0.07 -0.02 0.03 0.01 0.00 0.00 11 1 0.28 -0.02 0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 12 6 -0.05 0.01 -0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 13 1 0.28 0.03 0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 14 6 -0.01 0.04 -0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 15 1 -0.29 -0.16 -0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 16 1 0.31 0.10 0.31 0.40 0.11 0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9415 924.2079 927.0171 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9133 26.7719 0.8807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 2 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 3 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 4 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 1 -0.23 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.03 -0.13 6 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.03 0.25 7 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 8 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 9 1 0.32 -0.02 -0.06 0.45 -0.02 0.02 0.01 0.00 -0.02 10 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 11 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 12 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 13 1 0.20 0.06 0.19 -0.33 -0.03 -0.27 0.00 0.02 0.03 14 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 15 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 16 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 16 17 18 A A A Frequencies -- 954.6926 973.5300 1035.6227 Red. masses -- 1.3243 1.4213 1.1318 Frc consts -- 0.7112 0.7936 0.7152 IR Inten -- 5.4539 2.0795 0.7662 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 2 1 0.21 -0.02 0.10 0.00 0.02 0.01 0.28 -0.05 0.16 3 1 0.20 -0.02 0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 4 6 0.02 -0.03 0.01 -0.01 0.00 0.00 0.04 0.00 0.02 5 1 0.21 0.02 0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 6 1 0.21 0.02 0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 7 6 0.01 0.10 0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 8 1 -0.31 -0.23 0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 9 1 0.04 0.11 -0.42 0.17 -0.01 0.05 -0.20 0.07 -0.27 10 6 -0.04 0.02 -0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 11 1 0.10 -0.11 0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 12 6 -0.04 -0.02 -0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 13 1 0.10 0.11 0.17 0.48 0.04 0.42 0.03 -0.07 0.00 14 6 0.01 -0.10 0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 15 1 -0.31 0.23 0.01 0.20 0.00 0.07 0.39 0.02 0.12 16 1 0.04 -0.11 -0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 19 20 21 A A A Frequencies -- 1047.8589 1092.2258 1092.7536 Red. masses -- 1.4825 1.2280 1.3143 Frc consts -- 0.9591 0.8631 0.9247 IR Inten -- 10.1436 96.7923 16.6029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.07 0.01 -0.03 0.06 -0.01 0.01 2 1 0.13 -0.01 0.08 0.38 -0.10 0.19 -0.13 0.06 -0.06 3 1 0.20 -0.04 0.05 0.46 -0.08 0.13 -0.18 -0.02 -0.02 4 6 0.03 0.00 0.01 -0.01 0.00 -0.01 -0.10 -0.01 -0.03 5 1 -0.20 -0.04 -0.05 0.22 0.08 0.08 0.46 0.04 0.10 6 1 -0.13 -0.02 -0.08 0.19 0.04 0.10 0.36 0.11 0.18 7 6 -0.01 -0.10 -0.04 -0.08 0.03 -0.06 0.03 -0.02 0.02 8 1 0.15 0.31 -0.10 0.42 -0.09 0.16 -0.17 0.11 -0.10 9 1 -0.39 -0.05 0.28 0.35 -0.05 0.17 -0.20 0.01 -0.03 10 6 -0.01 0.06 0.07 0.00 0.01 0.02 -0.01 0.02 0.01 11 1 -0.04 0.20 -0.06 0.00 0.03 0.01 0.00 0.09 -0.04 12 6 0.01 0.06 -0.07 -0.01 -0.02 0.02 0.01 0.01 0.01 13 1 0.04 0.21 0.06 0.00 -0.08 -0.02 0.00 0.05 0.03 14 6 0.01 -0.10 0.04 -0.03 0.00 -0.03 -0.08 -0.04 -0.05 15 1 -0.15 0.31 0.10 0.20 0.00 0.05 0.42 0.15 0.18 16 1 0.39 -0.05 -0.28 0.12 0.03 0.11 0.39 0.04 0.15 22 23 24 A A A Frequencies -- 1132.4273 1176.4588 1247.8477 Red. masses -- 1.4926 1.2990 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3245 3.2352 0.8772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 3 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 6 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 7 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 8 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 9 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 10 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 11 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 12 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 13 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.22 14 6 -0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 15 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 16 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 25 26 27 A A A Frequencies -- 1298.0865 1306.1255 1324.1682 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3256 23.8914 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 2 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 -0.07 0.39 0.29 3 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 6 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 0.07 0.39 -0.28 7 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.19 0.42 -0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 9 1 0.16 0.02 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 10 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 12 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 -0.19 0.29 0.16 0.00 0.01 0.01 0.00 -0.01 0.00 14 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.19 -0.42 -0.12 0.04 0.02 0.01 0.01 0.02 0.01 16 1 0.16 -0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1328.2449 1388.7231 1443.9209 Red. masses -- 1.1035 2.1699 3.8990 Frc consts -- 1.1471 2.4656 4.7895 IR Inten -- 9.6685 15.5332 1.3770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 2 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 3 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.06 0.12 4 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.25 0.03 5 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 6 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 7 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 8 1 0.14 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 9 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 10 6 -0.02 -0.03 0.03 -0.07 0.12 0.07 -0.05 -0.22 0.04 11 1 0.05 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 12 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 -0.05 0.21 0.04 13 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 14 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 15 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 16 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 31 32 33 A A A Frequencies -- 1605.8542 1609.6947 2704.6483 Red. masses -- 8.9510 7.0483 1.0872 Frc consts -- 13.5999 10.7603 4.6857 IR Inten -- 1.6007 0.1674 0.7424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.00 0.01 -0.02 0.01 0.02 0.00 -0.05 2 1 0.11 0.00 -0.18 -0.06 0.03 -0.02 -0.24 -0.27 0.33 3 1 -0.08 0.00 0.19 0.00 0.02 -0.02 -0.06 0.26 0.39 4 6 -0.01 -0.39 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.05 5 1 -0.08 0.00 0.19 0.00 0.02 0.01 0.06 0.26 -0.39 6 1 0.11 0.01 -0.18 0.05 0.03 0.02 0.24 -0.27 -0.33 7 6 -0.11 -0.14 0.12 0.20 0.19 -0.20 0.00 0.01 0.01 8 1 -0.11 0.13 0.01 0.09 -0.16 -0.09 0.05 -0.05 -0.13 9 1 -0.05 -0.09 0.05 -0.02 0.16 0.09 -0.01 -0.08 0.00 10 6 0.14 0.34 -0.12 -0.25 -0.21 0.24 0.00 0.00 0.00 11 1 -0.01 0.03 -0.07 0.08 0.37 0.00 -0.02 0.02 0.03 12 6 0.15 -0.35 -0.13 0.25 -0.20 -0.23 0.00 0.00 0.00 13 1 -0.01 -0.02 -0.07 -0.08 0.37 0.01 0.02 0.02 -0.03 14 6 -0.12 0.15 0.13 -0.20 0.18 0.20 0.00 0.01 -0.01 15 1 -0.12 -0.14 0.02 -0.09 -0.16 0.09 -0.05 -0.05 0.14 16 1 -0.05 0.10 0.04 0.02 0.16 -0.09 0.01 -0.09 0.00 34 35 36 A A A Frequencies -- 2708.6810 2711.7212 2735.7716 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8807 IR Inten -- 26.4512 10.0192 86.9691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 0.03 0.04 -0.04 0.06 0.07 -0.08 -0.24 -0.29 0.34 3 1 0.00 -0.02 -0.02 0.02 -0.07 -0.10 -0.07 0.27 0.39 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 0.00 0.01 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 6 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 7 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 8 1 -0.18 0.16 0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 9 1 0.05 0.35 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 10 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 12 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.09 0.08 -0.11 0.11 0.10 -0.13 0.02 0.02 -0.02 14 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 15 1 -0.18 -0.17 0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 16 1 0.05 -0.36 0.01 0.05 -0.36 0.01 0.01 -0.06 0.00 37 38 39 A A A Frequencies -- 2752.0782 2758.4128 2762.5674 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7881 4.7200 4.7287 IR Inten -- 65.9230 90.6565 28.1563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 2 1 0.01 0.01 -0.02 0.19 0.20 -0.28 0.11 0.12 -0.16 3 1 -0.01 0.02 0.04 -0.07 0.21 0.36 -0.04 0.13 0.21 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.02 0.00 5 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 0.04 0.13 -0.21 6 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 -0.11 0.11 0.16 7 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.03 -0.02 8 1 -0.04 0.03 0.11 -0.02 0.03 0.07 -0.10 0.13 0.32 9 1 0.02 0.16 0.01 -0.03 -0.28 -0.03 -0.05 -0.50 -0.05 10 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 11 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 -0.01 0.01 0.02 12 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 13 1 0.37 0.32 -0.47 0.16 0.14 -0.20 0.02 0.02 -0.03 14 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.03 0.02 15 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 0.10 0.13 -0.32 16 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 0.06 -0.50 0.05 40 41 42 A A A Frequencies -- 2763.7467 2771.6449 2774.1087 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8183 4.7521 4.7721 IR Inten -- 118.2226 24.7310 140.8623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 2 1 -0.07 -0.07 0.11 0.12 0.12 -0.18 -0.21 -0.22 0.31 3 1 0.03 -0.10 -0.17 -0.04 0.11 0.19 0.07 -0.22 -0.37 4 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 5 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 6 1 -0.07 0.07 0.10 0.13 -0.13 -0.18 0.21 -0.22 -0.31 7 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 8 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 9 1 0.01 0.10 0.02 0.06 0.51 0.05 -0.03 -0.26 -0.03 10 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.34 -0.29 -0.42 -0.04 0.03 0.05 -0.04 0.03 0.05 12 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.33 0.29 -0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 14 6 -0.01 0.00 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 15 1 0.07 0.07 -0.20 0.09 0.12 -0.29 0.06 0.07 -0.18 16 1 0.01 -0.09 0.01 0.06 -0.51 0.05 0.03 -0.25 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24543 466.80171 734.91877 X 0.99964 -0.00152 -0.02685 Y 0.00151 1.00000 -0.00011 Z 0.02685 0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39917 3.86618 2.45570 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.0 (Joules/Mol) 81.09346 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.88 288.44 391.84 510.91 585.44 (Kelvin) 672.54 852.39 952.57 1025.82 1146.42 1241.94 1291.94 1329.73 1333.77 1373.59 1400.69 1490.03 1507.63 1571.47 1572.23 1629.31 1692.66 1795.37 1867.65 1879.22 1905.18 1911.05 1998.06 2077.48 2310.46 2315.99 3891.38 3897.18 3901.56 3936.16 3959.62 3968.74 3974.71 3976.41 3987.77 3991.32 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.932 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129014D-45 -45.889363 -105.664164 Total V=0 0.356851D+14 13.552487 31.205755 Vib (Bot) 0.328689D-58 -58.483215 -134.662579 Vib (Bot) 1 0.139863D+01 0.145701 0.335490 Vib (Bot) 2 0.994428D+00 -0.002427 -0.005587 Vib (Bot) 3 0.708781D+00 -0.149488 -0.344208 Vib (Bot) 4 0.517839D+00 -0.285805 -0.658091 Vib (Bot) 5 0.435810D+00 -0.360703 -0.830548 Vib (Bot) 6 0.361627D+00 -0.441739 -1.017142 Vib (Bot) 7 0.254000D+00 -0.595166 -1.370419 Vib (V=0) 0.909150D+01 0.958636 2.207340 Vib (V=0) 1 0.198531D+01 0.297829 0.685776 Vib (V=0) 2 0.161305D+01 0.207649 0.478129 Vib (V=0) 3 0.136739D+01 0.135893 0.312906 Vib (V=0) 4 0.121983D+01 0.086300 0.198713 Vib (V=0) 5 0.116327D+01 0.065682 0.151237 Vib (V=0) 6 0.111707D+01 0.048080 0.110708 Vib (V=0) 7 0.106082D+01 0.025641 0.059040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134293D+06 5.128054 11.807781 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030857 -0.000001179 0.000012947 2 1 -0.000005565 -0.000001205 -0.000003528 3 1 -0.000000065 -0.000002653 0.000004540 4 6 -0.000003214 0.000010674 0.000004202 5 1 -0.000003905 0.000000923 0.000004500 6 1 -0.000003454 0.000003369 -0.000000091 7 6 0.000037363 0.000003026 -0.000002980 8 1 -0.000000335 0.000000281 -0.000005002 9 1 0.000006979 -0.000004026 -0.000000745 10 6 -0.000003701 -0.000002765 -0.000008743 11 1 -0.000001490 0.000000323 0.000001125 12 6 0.000000973 -0.000000956 -0.000002025 13 1 -0.000001657 -0.000000568 0.000001333 14 6 0.000006757 -0.000008022 0.000001960 15 1 0.000002376 0.000000077 -0.000005287 16 1 -0.000000205 0.000002701 -0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037363 RMS 0.000008129 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040987 RMS 0.000005428 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 --- -0.10203 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07164 0.08993 0.10733 Eigenvalues --- 0.11016 0.12591 0.13264 0.25789 0.25890 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27904 0.28107 0.40488 0.56158 Eigenvalues --- 0.56696 0.64383 Eigenvectors required to have negative eigenvalues: R7 R4 R3 R12 D5 1 0.59286 0.59248 -0.16027 0.15737 0.15621 D1 D39 D31 R14 R10 1 -0.15609 -0.13973 0.13965 -0.13650 -0.13637 Angle between quadratic step and forces= 70.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038662 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04617 -0.00001 0.00000 0.00002 0.00002 2.04619 R2 2.04717 -0.00001 0.00000 0.00002 0.00002 2.04720 R3 2.61121 -0.00001 0.00000 -0.00007 -0.00007 2.61114 R4 3.99753 -0.00004 0.00000 -0.00127 -0.00127 3.99626 R5 2.04725 0.00000 0.00000 -0.00005 -0.00005 2.04720 R6 2.04624 0.00000 0.00000 -0.00005 -0.00005 2.04619 R7 3.99490 -0.00001 0.00000 0.00136 0.00136 3.99626 R8 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R9 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.60733 0.00001 0.00000 0.00005 0.00005 2.60738 R11 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R12 2.66656 0.00000 0.00000 0.00005 0.00005 2.66661 R13 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R14 2.60748 0.00000 0.00000 -0.00010 -0.00010 2.60738 R15 2.05146 0.00000 0.00000 -0.00005 -0.00005 2.05141 R16 2.04457 0.00000 0.00000 -0.00004 -0.00004 2.04454 A1 1.99332 0.00000 0.00000 -0.00007 -0.00007 1.99325 A2 2.11016 0.00000 0.00000 -0.00003 -0.00003 2.11013 A3 1.56396 0.00000 0.00000 0.00005 0.00005 1.56401 A4 2.10581 0.00000 0.00000 -0.00007 -0.00007 2.10574 A5 1.57173 0.00000 0.00000 0.00036 0.00036 1.57209 A6 1.91787 0.00000 0.00000 0.00003 0.00003 1.91790 A7 2.10562 0.00000 0.00000 0.00012 0.00012 2.10574 A8 2.11005 0.00000 0.00000 0.00008 0.00008 2.11013 A9 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A10 1.99316 0.00000 0.00000 0.00009 0.00009 1.99325 A11 1.57263 0.00000 0.00000 -0.00054 -0.00054 1.57209 A12 1.56419 0.00000 0.00000 -0.00019 -0.00019 1.56401 A13 1.52504 0.00000 0.00000 0.00033 0.00033 1.52537 A14 1.78154 0.00000 0.00000 -0.00020 -0.00020 1.78134 A15 1.74379 0.00000 0.00000 0.00022 0.00022 1.74401 A16 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A17 2.12530 0.00000 0.00000 -0.00009 -0.00009 2.12521 A18 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A19 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A20 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A21 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A22 2.06550 0.00000 0.00000 -0.00005 -0.00005 2.06545 A23 2.10677 0.00000 0.00000 0.00007 0.00007 2.10684 A24 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A25 1.74420 0.00000 0.00000 -0.00019 -0.00019 1.74401 A26 1.52594 -0.00001 0.00000 -0.00056 -0.00056 1.52537 A27 1.78123 0.00001 0.00000 0.00011 0.00011 1.78134 A28 2.12509 0.00000 0.00000 0.00012 0.00011 2.12521 A29 2.11105 0.00000 0.00000 0.00007 0.00007 2.11113 A30 1.97855 0.00000 0.00000 0.00006 0.00006 1.97862 D1 -2.71437 0.00000 0.00000 0.00008 0.00008 -2.71429 D2 -0.00090 0.00000 0.00000 0.00090 0.00090 0.00000 D3 1.77972 0.00000 0.00000 0.00070 0.00070 1.78043 D4 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D5 2.71390 0.00000 0.00000 0.00039 0.00039 2.71429 D6 -1.78867 0.00000 0.00000 0.00020 0.00020 -1.78847 D7 1.78845 0.00000 0.00000 0.00002 0.00002 1.78847 D8 -1.78126 0.00000 0.00000 0.00083 0.00083 -1.78043 D9 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D10 -0.92798 0.00000 0.00000 -0.00056 -0.00056 -0.92854 D11 1.05022 0.00000 0.00000 -0.00052 -0.00052 1.04971 D12 -3.05391 0.00000 0.00000 -0.00053 -0.00053 -3.05445 D13 -2.92130 0.00000 0.00000 -0.00048 -0.00048 -2.92179 D14 -0.94310 0.00000 0.00000 -0.00044 -0.00044 -0.94354 D15 1.23595 0.00000 0.00000 -0.00046 -0.00046 1.23549 D16 1.21765 0.00000 0.00000 -0.00056 -0.00056 1.21709 D17 -3.08733 0.00000 0.00000 -0.00052 -0.00052 -3.08785 D18 -0.90828 0.00000 0.00000 -0.00054 -0.00054 -0.90882 D19 0.90945 0.00000 0.00000 -0.00063 -0.00063 0.90882 D20 -1.21645 0.00000 0.00000 -0.00064 -0.00064 -1.21708 D21 3.08844 0.00000 0.00000 -0.00059 -0.00059 3.08785 D22 -1.23496 0.00000 0.00000 -0.00053 -0.00053 -1.23549 D23 2.92232 0.00000 0.00000 -0.00053 -0.00053 2.92179 D24 0.94402 0.00000 0.00000 -0.00048 -0.00048 0.94354 D25 3.05507 0.00000 0.00000 -0.00062 -0.00062 3.05445 D26 0.92917 0.00000 0.00000 -0.00063 -0.00063 0.92854 D27 -1.04913 0.00000 0.00000 -0.00058 -0.00058 -1.04971 D28 -1.91903 0.00000 0.00000 0.00032 0.00032 -1.91871 D29 1.04042 0.00000 0.00000 0.00027 0.00027 1.04069 D30 2.73973 0.00000 0.00000 -0.00020 -0.00020 2.73953 D31 -0.58401 0.00000 0.00000 -0.00024 -0.00024 -0.58425 D32 0.01198 0.00000 0.00000 0.00021 0.00021 0.01219 D33 2.97143 0.00000 0.00000 0.00017 0.00017 2.97159 D34 -2.96273 0.00000 0.00000 0.00011 0.00011 -2.96261 D35 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D36 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D37 2.96244 0.00000 0.00000 0.00017 0.00017 2.96261 D38 -1.04106 0.00001 0.00000 0.00037 0.00037 -1.04069 D39 0.58465 0.00000 0.00000 -0.00040 -0.00040 0.58425 D40 -2.97194 0.00000 0.00000 0.00034 0.00034 -2.97159 D41 1.91824 0.00001 0.00000 0.00047 0.00047 1.91871 D42 -2.73923 0.00000 0.00000 -0.00030 -0.00030 -2.73953 D43 -0.01263 0.00000 0.00000 0.00044 0.00044 -0.01219 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001161 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-3.195033D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1154 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0834 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,14) 2.114 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3797 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2087 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9034 -DE/DX = 0.0 ! ! A3 A(2,1,7) 89.6082 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6543 -DE/DX = 0.0 ! ! A5 A(3,1,7) 90.0534 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.8856 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6432 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.897 -DE/DX = 0.0 ! ! A9 A(1,4,14) 109.8869 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.1994 -DE/DX = 0.0 ! ! A11 A(5,4,14) 90.105 -DE/DX = 0.0 ! ! A12 A(6,4,14) 89.6217 -DE/DX = 0.0 ! ! A13 A(1,7,8) 87.3784 -DE/DX = 0.0 ! ! A14 A(1,7,9) 102.0749 -DE/DX = 0.0 ! ! A15 A(1,7,10) 99.9119 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3676 -DE/DX = 0.0 ! ! A17 A(8,7,10) 121.7707 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.9601 -DE/DX = 0.0 ! ! A19 A(7,10,11) 120.1405 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7144 -DE/DX = 0.0 ! ! A21 A(11,10,12) 118.3414 -DE/DX = 0.0 ! ! A22 A(10,12,13) 118.3447 -DE/DX = 0.0 ! ! A23 A(10,12,14) 120.7093 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.141 -DE/DX = 0.0 ! ! A25 A(4,14,12) 99.9354 -DE/DX = 0.0 ! ! A26 A(4,14,15) 87.4296 -DE/DX = 0.0 ! ! A27 A(4,14,16) 102.0572 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.7588 -DE/DX = 0.0 ! ! A29 A(12,14,16) 120.9545 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3628 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5221 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0513 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 101.9706 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0242 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.4949 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -102.4831 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 102.4707 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -102.0585 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) -0.0366 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -53.1695 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 60.1735 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -174.9763 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -167.3783 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) -54.0354 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 70.8148 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 69.7662 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -176.8909 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) -52.0407 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 52.1078 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -69.6974 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 176.9546 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) -70.7582 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 167.4366 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 54.0885 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) 175.0426 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 53.2374 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -60.1107 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) -109.9524 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) 59.6115 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 156.9748 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -33.4613 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 0.6862 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 170.2502 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -169.7517 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.0123 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -0.0039 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 169.7355 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) -59.6484 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 33.4979 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -170.2794 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 109.9073 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -156.9464 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -0.7237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|C6H10|JR814|25-Oct-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.3392072457,0.8958070598,-0.2590966407|H,1.7788 761964,1.5278479968,0.5022420338|H,1.0958713758,1.4127431734,-1.179499 5085|C,1.5426032613,-0.4709110566,-0.2512581429|H,1.4622069071,-1.0463 859583,-1.1656026785|H,2.1467066114,-0.9387658851,0.5159947161|C,-0.58 35988517,1.3414942124,0.5018890605|H,-0.2167840589,1.0280124095,1.4743 04904|H,-0.6291370383,2.4162751035,0.3865045694|C,-1.3503101261,0.5097 01175,-0.2880205419|H,-2.0064014066,0.9301833383,-1.0496854214|C,-1.14 18890639,-0.8858784767,-0.2796334419|H,-1.6451863955,-1.488673568,-1.0 350748338|C,-0.1667472608,-1.4479250076,0.518550388|H,0.0903858017,-1. 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 25 15:33:39 2016.