Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pg1910/Desktop/Y3CP w2/Gau-2057.inp" -scrdir="/Users/pg1910/Desktop/Y3CP w2/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 2081. 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: EM64M-G09RevD.01 24-Apr-2013 6-Feb-2014 ****************************************** %chk=PG_RXN_T3_AM1_OPFR_TSb4.chk ----------------------------------------------------- # opt=(calcall,ts,noeigen) freq am1 geom=connectivity ----------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25508 -0.69875 0.28665 C -0.38371 -1.41424 -0.51231 C -0.38373 1.41425 -0.51228 C -1.25509 0.69873 0.28666 H -0.27225 2.4982 -0.37024 H -0.27222 -2.49819 -0.3703 C 1.456 0.69146 0.25206 H 2.00078 1.24139 -0.52978 H 1.30075 1.24146 1.19153 C 1.45599 -0.69145 0.2521 H 2.00079 -1.24144 -0.52968 H 1.3007 -1.24139 1.1916 H -1.84308 1.22267 1.05725 H -1.84307 -1.22271 1.05722 H -0.0894 1.04731 -1.50747 H -0.08936 -1.04726 -1.50748 Add virtual bond connecting atoms C7 and C3 Dist= 4.00D+00. Add virtual bond connecting atoms C10 and C2 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,10) 2.1193 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(3,7) 2.1193 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1836 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.6455 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 118.3933 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.9996 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 99.338 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.2456 calculate D2E/DX2 analytically ! ! A7 A(6,2,10) 101.6387 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 114.744 calculate D2E/DX2 analytically ! ! A9 A(10,2,16) 88.869 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 119.9995 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 99.3389 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 121.2458 calculate D2E/DX2 analytically ! ! A13 A(5,3,7) 101.6385 calculate D2E/DX2 analytically ! ! A14 A(5,3,15) 114.7436 calculate D2E/DX2 analytically ! ! A15 A(7,3,15) 88.869 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.1838 calculate D2E/DX2 analytically ! ! A17 A(1,4,13) 118.3932 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 119.6454 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 90.1761 calculate D2E/DX2 analytically ! ! A20 A(3,7,9) 90.8587 calculate D2E/DX2 analytically ! ! A21 A(3,7,10) 109.9414 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 115.2786 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 119.9912 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 120.0089 calculate D2E/DX2 analytically ! ! A25 A(2,10,7) 109.9412 calculate D2E/DX2 analytically ! ! A26 A(2,10,11) 90.1752 calculate D2E/DX2 analytically ! ! A27 A(2,10,12) 90.8598 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 119.9911 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 120.0093 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 115.2785 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 169.0962 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 59.7659 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -34.614 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,6) -0.642 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,10) -109.9723 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,16) 155.6478 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,13) -169.8628 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,3) 169.8635 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,13) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,10,7) -51.8422 calculate D2E/DX2 analytically ! ! D12 D(1,2,10,11) -174.0411 calculate D2E/DX2 analytically ! ! D13 D(1,2,10,12) 70.6743 calculate D2E/DX2 analytically ! ! D14 D(6,2,10,7) -175.2928 calculate D2E/DX2 analytically ! ! D15 D(6,2,10,11) 62.5084 calculate D2E/DX2 analytically ! ! D16 D(6,2,10,12) -52.7762 calculate D2E/DX2 analytically ! ! D17 D(16,2,10,7) 69.6599 calculate D2E/DX2 analytically ! ! D18 D(16,2,10,11) -52.539 calculate D2E/DX2 analytically ! ! D19 D(16,2,10,12) -167.8235 calculate D2E/DX2 analytically ! ! D20 D(5,3,4,1) -169.0955 calculate D2E/DX2 analytically ! ! D21 D(5,3,4,13) 0.6426 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,1) -59.7649 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,13) 109.9732 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) 34.6156 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,13) -155.6463 calculate D2E/DX2 analytically ! ! D26 D(4,3,7,8) 174.0356 calculate D2E/DX2 analytically ! ! D27 D(4,3,7,9) -70.6796 calculate D2E/DX2 analytically ! ! D28 D(4,3,7,10) 51.8362 calculate D2E/DX2 analytically ! ! D29 D(5,3,7,8) -62.5137 calculate D2E/DX2 analytically ! ! D30 D(5,3,7,9) 52.771 calculate D2E/DX2 analytically ! ! D31 D(5,3,7,10) 175.2868 calculate D2E/DX2 analytically ! ! D32 D(15,3,7,8) 52.5333 calculate D2E/DX2 analytically ! ! D33 D(15,3,7,9) 167.818 calculate D2E/DX2 analytically ! ! D34 D(15,3,7,10) -69.6661 calculate D2E/DX2 analytically ! ! D35 D(3,7,10,2) 0.0035 calculate D2E/DX2 analytically ! ! D36 D(3,7,10,11) 102.3105 calculate D2E/DX2 analytically ! ! D37 D(3,7,10,12) -103.1746 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,2) -102.3048 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) 0.0022 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 154.5171 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,2) 103.1803 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -154.5127 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) 0.0022 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 -1.255076 -0.698750 0.286649 2 6 0 -0.383707 -1.414241 -0.512306 3 6 0 -0.383732 1.414249 -0.512281 4 6 0 -1.255085 0.698729 0.286662 5 1 0 -0.272254 2.498199 -0.370240 6 1 0 -0.272221 -2.498193 -0.370297 7 6 0 1.456004 0.691460 0.252062 8 1 0 2.000781 1.241394 -0.529776 9 1 0 1.300754 1.241457 1.191531 10 6 0 1.455991 -0.691452 0.252104 11 1 0 2.000788 -1.241442 -0.529681 12 1 0 1.300695 -1.241394 1.191597 13 1 0 -1.843080 1.222666 1.057251 14 1 0 -1.843068 -1.222710 1.057223 15 1 0 -0.089402 1.047306 -1.507470 16 1 0 -0.089359 -1.047257 -1.507476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381861 0.000000 3 C 2.421218 2.828490 0.000000 4 C 1.397479 2.421217 1.381859 0.000000 5 H 3.408508 3.916605 1.098886 2.153037 0.000000 6 H 2.153039 1.098885 3.916605 3.408508 4.996392 7 C 3.046939 2.898753 2.119262 2.711320 2.576517 8 H 3.877024 3.569101 2.390834 3.400253 2.602249 9 H 3.333989 3.576758 2.402150 2.765078 2.548114 10 C 2.711297 2.119253 2.898766 3.046921 3.680763 11 H 3.400229 2.390811 3.569164 3.877033 4.379162 12 H 2.765024 2.402160 3.576721 3.333916 4.347190 13 H 2.152072 3.398023 2.151704 1.101842 2.476330 14 H 1.101841 2.151706 3.398023 2.152073 4.283722 15 H 2.761588 2.671363 1.100763 2.167771 1.852517 16 H 2.167773 1.100764 2.671344 2.761578 3.727870 6 7 8 9 10 6 H 0.000000 7 C 3.680758 0.000000 8 H 4.379096 1.100218 0.000000 9 H 4.347245 1.099637 1.858208 0.000000 10 C 2.576512 1.382912 2.155000 2.154706 0.000000 11 H 2.602191 2.154999 2.482836 3.101194 1.100218 12 H 2.548160 2.154709 3.101206 2.482851 1.099636 13 H 4.283723 3.437218 4.158638 3.146756 3.898202 14 H 2.476334 3.898231 4.833792 3.996720 3.437185 15 H 3.727888 2.368725 2.315690 3.042176 2.916782 16 H 1.852520 2.916720 3.250001 3.802008 2.368718 11 12 13 14 15 11 H 0.000000 12 H 1.858206 0.000000 13 H 4.833788 3.996619 0.000000 14 H 4.158587 3.146689 2.445376 0.000000 15 H 3.250128 3.802036 3.111902 3.847852 0.000000 16 H 2.315708 3.042192 3.847845 3.111906 2.094563 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 1.255076 -0.698751 -0.286649 2 6 0 0.383706 -1.414241 0.512306 3 6 0 0.383733 1.414249 0.512281 4 6 0 1.255085 0.698728 -0.286662 5 1 0 0.272256 2.498199 0.370240 6 1 0 0.272220 -2.498193 0.370297 7 6 0 -1.456004 0.691461 -0.252062 8 1 0 -2.000780 1.241395 0.529776 9 1 0 -1.300753 1.241458 -1.191531 10 6 0 -1.455991 -0.691451 -0.252104 11 1 0 -2.000789 -1.241441 0.529681 12 1 0 -1.300696 -1.241393 -1.191597 13 1 0 1.843081 1.222665 -1.057251 14 1 0 1.843067 -1.222711 -1.057223 15 1 0 0.089403 1.047306 1.507470 16 1 0 0.089358 -1.047257 1.507476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764332 3.8583415 2.4541533 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 142.1997462978 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(RAM1) = 0.111654645305 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0052 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=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169139 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165124 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897614 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897613 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 4.212141 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895379 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891995 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212139 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895378 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891996 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.878539 0.000000 0.000000 0.000000 14 H 0.000000 0.878539 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.890072 Mulliken charges: 1 1 C -0.165123 2 C -0.169138 3 C -0.169139 4 C -0.165124 5 H 0.102386 6 H 0.102387 7 C -0.212141 8 H 0.104621 9 H 0.108005 10 C -0.212139 11 H 0.104622 12 H 0.108004 13 H 0.121461 14 H 0.121461 15 H 0.109928 16 H 0.109928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 2 C 0.043177 3 C 0.043176 4 C -0.043663 7 C 0.000485 10 C 0.000487 APT charges: 1 1 C -0.168942 2 C -0.032820 3 C -0.032819 4 C -0.168942 5 H 0.067335 6 H 0.067337 7 C -0.129080 8 H 0.064623 9 H 0.052434 10 C -0.129075 11 H 0.064625 12 H 0.052432 13 H 0.101529 14 H 0.101530 15 H 0.044897 16 H 0.044897 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067412 2 C 0.079414 3 C 0.079414 4 C -0.067413 7 C -0.012023 10 C -0.012018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421997462978D+02 E-N=-2.403671471685D+02 KE=-2.140088076842D+01 Exact polarizability: 66.762 0.000 74.362 -8.393 0.000 41.026 Approx polarizability: 55.347 0.000 63.270 -7.301 0.000 28.363 Calling FoFJK, ICntrl= 100127 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 -0.000000629 0.000000013 -0.000000595 2 6 -0.000000736 0.000000855 0.000002692 3 6 0.000000307 0.000001698 0.000001573 4 6 -0.000001647 -0.000000649 0.000001674 5 1 0.000000000 -0.000000285 -0.000000016 6 1 0.000000024 -0.000000348 -0.000000014 7 6 0.000001020 0.000002297 0.000001170 8 1 0.000000635 -0.000000322 0.000000464 9 1 -0.000000543 0.000000093 -0.000000473 10 6 0.000002084 -0.000002511 -0.000000622 11 1 0.000000544 0.000000157 0.000000113 12 1 0.000000068 0.000000288 0.000000133 13 1 -0.000000099 -0.000000114 -0.000000244 14 1 -0.000000444 -0.000000246 0.000000025 15 1 0.000000113 0.000001279 -0.000003105 16 1 -0.000000695 -0.000002206 -0.000002776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000001172 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002967 RMS 0.000000834 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 --- -0.09593 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08098 0.10014 0.11567 Eigenvalues --- 0.11661 0.13407 0.15901 0.34582 0.34606 Eigenvalues --- 0.34658 0.34681 0.35459 0.36050 0.36505 Eigenvalues --- 0.36920 0.37147 0.37438 0.46856 0.60911 Eigenvalues --- 0.61216 0.72710 Eigenvectors required to have negative eigenvalues: R5 R9 D42 D40 R14 1 0.57800 0.57799 -0.17505 0.17504 -0.15641 D24 D3 D25 D6 R2 1 -0.15251 0.15250 -0.14058 0.14058 0.13472 RFO step: Lambda0=6.491175653D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R2 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R5 4.00481 0.00000 0.00000 0.00002 0.00002 4.00483 R6 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R7 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R8 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R9 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R10 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R14 2.61332 0.00000 0.00000 0.00000 0.00000 2.61333 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.11505 0.00000 0.00000 0.00001 0.00001 2.11507 A2 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A3 2.06635 0.00000 0.00000 -0.00001 -0.00001 2.06635 A4 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A5 1.73378 0.00000 0.00000 0.00002 0.00002 1.73379 A6 2.11614 0.00000 0.00000 0.00001 0.00001 2.11615 A7 1.77393 0.00000 0.00000 -0.00001 -0.00001 1.77392 A8 2.00266 0.00000 0.00000 -0.00001 -0.00001 2.00265 A9 1.55106 0.00000 0.00000 0.00002 0.00002 1.55107 A10 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A11 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A12 2.11614 0.00000 0.00000 0.00001 0.00001 2.11615 A13 1.77393 0.00000 0.00000 -0.00001 -0.00001 1.77392 A14 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00265 A15 1.55106 0.00000 0.00000 0.00002 0.00002 1.55107 A16 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A17 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A18 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A19 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A20 1.58578 0.00000 0.00000 0.00000 0.00000 1.58578 A21 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A22 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A23 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A24 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A25 1.91884 0.00000 0.00000 0.00001 0.00001 1.91884 A26 1.57385 0.00000 0.00000 0.00002 0.00002 1.57387 A27 1.58580 0.00000 0.00000 -0.00002 -0.00002 1.58578 A28 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A29 2.09456 0.00000 0.00000 0.00000 0.00000 2.09455 A30 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 2.95129 0.00000 0.00000 -0.00003 -0.00003 2.95126 D2 1.04311 0.00000 0.00000 -0.00003 -0.00003 1.04308 D3 -0.60413 0.00000 0.00000 -0.00006 -0.00006 -0.60419 D4 -0.01120 0.00000 0.00000 -0.00002 -0.00002 -0.01123 D5 -1.91938 0.00000 0.00000 -0.00002 -0.00002 -1.91940 D6 2.71657 0.00000 0.00000 -0.00005 -0.00005 2.71651 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D9 2.96468 0.00000 0.00000 -0.00001 -0.00001 2.96467 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.90482 0.00000 0.00000 0.00007 0.00007 -0.90475 D12 -3.03759 0.00000 0.00000 0.00006 0.00006 -3.03753 D13 1.23350 0.00000 0.00000 0.00006 0.00006 1.23356 D14 -3.05944 0.00000 0.00000 0.00008 0.00008 -3.05936 D15 1.09098 0.00000 0.00000 0.00007 0.00007 1.09105 D16 -0.92112 0.00000 0.00000 0.00007 0.00007 -0.92105 D17 1.21579 0.00000 0.00000 0.00009 0.00009 1.21588 D18 -0.91698 0.00000 0.00000 0.00008 0.00008 -0.91690 D19 -2.92907 0.00000 0.00000 0.00008 0.00008 -2.92900 D20 -2.95127 0.00000 0.00000 0.00002 0.00002 -2.95126 D21 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D22 -1.04309 0.00000 0.00000 0.00001 0.00001 -1.04308 D23 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 D24 0.60416 0.00000 0.00000 0.00003 0.00003 0.60419 D25 -2.71654 0.00000 0.00000 0.00003 0.00003 -2.71651 D26 3.03749 0.00000 0.00000 0.00003 0.00003 3.03753 D27 -1.23359 0.00000 0.00000 0.00003 0.00003 -1.23356 D28 0.90471 0.00000 0.00000 0.00003 0.00003 0.90475 D29 -1.09107 0.00000 0.00000 0.00002 0.00002 -1.09105 D30 0.92103 0.00000 0.00000 0.00002 0.00002 0.92105 D31 3.05933 0.00000 0.00000 0.00002 0.00002 3.05936 D32 0.91688 0.00000 0.00000 0.00002 0.00002 0.91690 D33 2.92898 0.00000 0.00000 0.00002 0.00002 2.92900 D34 -1.21590 0.00000 0.00000 0.00002 0.00002 -1.21588 D35 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D36 1.78565 0.00000 0.00000 -0.00003 -0.00003 1.78562 D37 -1.80074 0.00000 0.00000 -0.00003 -0.00003 -1.80077 D38 -1.78556 0.00000 0.00000 -0.00007 -0.00007 -1.78562 D39 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D40 2.69683 0.00000 0.00000 -0.00004 -0.00004 2.69679 D41 1.80084 0.00000 0.00000 -0.00007 -0.00007 1.80077 D42 -2.69676 0.00000 0.00000 -0.00004 -0.00004 -2.69679 D43 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-4.164759D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,10) 2.1193 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,7) 2.1193 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R14 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1836 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.6455 -DE/DX = 0.0 ! ! A3 A(4,1,14) 118.3933 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.9996 -DE/DX = 0.0 ! ! A5 A(1,2,10) 99.338 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2456 -DE/DX = 0.0 ! ! A7 A(6,2,10) 101.6387 -DE/DX = 0.0 ! ! A8 A(6,2,16) 114.744 -DE/DX = 0.0 ! ! A9 A(10,2,16) 88.869 -DE/DX = 0.0 ! ! A10 A(4,3,5) 119.9995 -DE/DX = 0.0 ! ! A11 A(4,3,7) 99.3389 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.2458 -DE/DX = 0.0 ! ! A13 A(5,3,7) 101.6385 -DE/DX = 0.0 ! ! A14 A(5,3,15) 114.7436 -DE/DX = 0.0 ! ! A15 A(7,3,15) 88.869 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.1838 -DE/DX = 0.0 ! ! A17 A(1,4,13) 118.3932 -DE/DX = 0.0 ! ! A18 A(3,4,13) 119.6454 -DE/DX = 0.0 ! ! A19 A(3,7,8) 90.1761 -DE/DX = 0.0 ! ! A20 A(3,7,9) 90.8587 -DE/DX = 0.0 ! ! A21 A(3,7,10) 109.9414 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.2786 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9912 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0089 -DE/DX = 0.0 ! ! A25 A(2,10,7) 109.9412 -DE/DX = 0.0 ! ! A26 A(2,10,11) 90.1752 -DE/DX = 0.0 ! ! A27 A(2,10,12) 90.8598 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9911 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0093 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.2785 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 169.0962 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 59.7659 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -34.614 -DE/DX = 0.0 ! ! D4 D(14,1,2,6) -0.642 -DE/DX = 0.0 ! ! D5 D(14,1,2,10) -109.9723 -DE/DX = 0.0 ! ! D6 D(14,1,2,16) 155.6478 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,13) -169.8628 -DE/DX = 0.0 ! ! D9 D(14,1,4,3) 169.8635 -DE/DX = 0.0 ! ! D10 D(14,1,4,13) 0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,10,7) -51.8422 -DE/DX = 0.0 ! ! D12 D(1,2,10,11) -174.0411 -DE/DX = 0.0 ! ! D13 D(1,2,10,12) 70.6743 -DE/DX = 0.0 ! ! D14 D(6,2,10,7) -175.2928 -DE/DX = 0.0 ! ! D15 D(6,2,10,11) 62.5084 -DE/DX = 0.0 ! ! D16 D(6,2,10,12) -52.7762 -DE/DX = 0.0 ! ! D17 D(16,2,10,7) 69.6599 -DE/DX = 0.0 ! ! D18 D(16,2,10,11) -52.539 -DE/DX = 0.0 ! ! D19 D(16,2,10,12) -167.8235 -DE/DX = 0.0 ! ! D20 D(5,3,4,1) -169.0955 -DE/DX = 0.0 ! ! D21 D(5,3,4,13) 0.6426 -DE/DX = 0.0 ! ! D22 D(7,3,4,1) -59.7649 -DE/DX = 0.0 ! ! D23 D(7,3,4,13) 109.9732 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) 34.6156 -DE/DX = 0.0 ! ! D25 D(15,3,4,13) -155.6463 -DE/DX = 0.0 ! ! D26 D(4,3,7,8) 174.0356 -DE/DX = 0.0 ! ! D27 D(4,3,7,9) -70.6796 -DE/DX = 0.0 ! ! D28 D(4,3,7,10) 51.8362 -DE/DX = 0.0 ! ! D29 D(5,3,7,8) -62.5137 -DE/DX = 0.0 ! ! D30 D(5,3,7,9) 52.771 -DE/DX = 0.0 ! ! D31 D(5,3,7,10) 175.2868 -DE/DX = 0.0 ! ! D32 D(15,3,7,8) 52.5333 -DE/DX = 0.0 ! ! D33 D(15,3,7,9) 167.818 -DE/DX = 0.0 ! ! D34 D(15,3,7,10) -69.6661 -DE/DX = 0.0 ! ! D35 D(3,7,10,2) 0.0035 -DE/DX = 0.0 ! ! D36 D(3,7,10,11) 102.3105 -DE/DX = 0.0 ! ! D37 D(3,7,10,12) -103.1746 -DE/DX = 0.0 ! ! D38 D(8,7,10,2) -102.3048 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) 0.0022 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.5171 -DE/DX = 0.0 ! ! D41 D(9,7,10,2) 103.1803 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.5127 -DE/DX = 0.0 ! ! D43 D(9,7,10,12) 0.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255076 -0.698750 0.286649 2 6 0 -0.383707 -1.414241 -0.512306 3 6 0 -0.383732 1.414249 -0.512281 4 6 0 -1.255085 0.698729 0.286662 5 1 0 -0.272254 2.498199 -0.370240 6 1 0 -0.272221 -2.498193 -0.370297 7 6 0 1.456004 0.691460 0.252062 8 1 0 2.000781 1.241394 -0.529776 9 1 0 1.300754 1.241457 1.191531 10 6 0 1.455991 -0.691452 0.252104 11 1 0 2.000788 -1.241442 -0.529681 12 1 0 1.300695 -1.241394 1.191597 13 1 0 -1.843080 1.222666 1.057251 14 1 0 -1.843068 -1.222710 1.057223 15 1 0 -0.089402 1.047306 -1.507470 16 1 0 -0.089359 -1.047257 -1.507476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381861 0.000000 3 C 2.421218 2.828490 0.000000 4 C 1.397479 2.421217 1.381859 0.000000 5 H 3.408508 3.916605 1.098886 2.153037 0.000000 6 H 2.153039 1.098885 3.916605 3.408508 4.996392 7 C 3.046939 2.898753 2.119262 2.711320 2.576517 8 H 3.877024 3.569101 2.390834 3.400253 2.602249 9 H 3.333989 3.576758 2.402150 2.765078 2.548114 10 C 2.711297 2.119253 2.898766 3.046921 3.680763 11 H 3.400229 2.390811 3.569164 3.877033 4.379162 12 H 2.765024 2.402160 3.576721 3.333916 4.347190 13 H 2.152072 3.398023 2.151704 1.101842 2.476330 14 H 1.101841 2.151706 3.398023 2.152073 4.283722 15 H 2.761588 2.671363 1.100763 2.167771 1.852517 16 H 2.167773 1.100764 2.671344 2.761578 3.727870 6 7 8 9 10 6 H 0.000000 7 C 3.680758 0.000000 8 H 4.379096 1.100218 0.000000 9 H 4.347245 1.099637 1.858208 0.000000 10 C 2.576512 1.382912 2.155000 2.154706 0.000000 11 H 2.602191 2.154999 2.482836 3.101194 1.100218 12 H 2.548160 2.154709 3.101206 2.482851 1.099636 13 H 4.283723 3.437218 4.158638 3.146756 3.898202 14 H 2.476334 3.898231 4.833792 3.996720 3.437185 15 H 3.727888 2.368725 2.315690 3.042176 2.916782 16 H 1.852520 2.916720 3.250001 3.802008 2.368718 11 12 13 14 15 11 H 0.000000 12 H 1.858206 0.000000 13 H 4.833788 3.996619 0.000000 14 H 4.158587 3.146689 2.445376 0.000000 15 H 3.250128 3.802036 3.111902 3.847852 0.000000 16 H 2.315708 3.042192 3.847845 3.111906 2.094563 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 1.255076 -0.698751 -0.286649 2 6 0 0.383706 -1.414241 0.512306 3 6 0 0.383733 1.414249 0.512281 4 6 0 1.255085 0.698728 -0.286662 5 1 0 0.272256 2.498199 0.370240 6 1 0 0.272220 -2.498193 0.370297 7 6 0 -1.456004 0.691461 -0.252062 8 1 0 -2.000780 1.241395 0.529776 9 1 0 -1.300753 1.241458 -1.191531 10 6 0 -1.455991 -0.691451 -0.252104 11 1 0 -2.000789 -1.241441 0.529681 12 1 0 -1.300696 -1.241393 -1.191597 13 1 0 1.843081 1.222665 -1.057251 14 1 0 1.843067 -1.222711 -1.057223 15 1 0 0.089403 1.047306 1.507470 16 1 0 0.089358 -1.047257 1.507476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764332 3.8583415 2.4541533 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -956.2220 -1.9874 -0.1028 -0.0032 0.0065 1.4218 Low frequencies --- 1.8167 147.2361 246.6310 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3289330 1.4056421 1.2374317 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 -- -956.2220 147.2361 246.6310 Red. masses -- 6.2258 1.9527 4.8564 Frc consts -- 3.3540 0.0249 0.1740 IR Inten -- 5.6244 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 2 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 3 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 4 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 5 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 6 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 7 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 8 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 9 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 10 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 11 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 12 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 13 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 14 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 15 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 16 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.3937 389.6569 422.0991 Red. masses -- 2.8227 2.8257 2.0646 Frc consts -- 0.1234 0.2528 0.2167 IR Inten -- 0.4650 0.0432 2.4981 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 -0.03 -0.12 2 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 0.04 0.00 0.05 3 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 -0.04 0.00 -0.05 4 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 -0.03 0.12 5 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 0.09 0.01 -0.07 6 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 -0.09 0.01 0.07 7 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 0.02 -0.02 8 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 -0.17 -0.04 -0.02 9 1 -0.25 0.00 0.06 -0.05 0.01 0.00 -0.20 0.05 -0.02 10 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 0.02 0.02 11 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 0.17 -0.04 0.02 12 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 0.20 0.05 0.02 13 1 0.38 -0.02 0.23 0.11 0.12 0.04 0.39 0.00 0.35 14 1 0.38 0.02 0.23 0.11 -0.12 0.04 -0.39 0.00 -0.35 15 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 -0.28 0.02 -0.12 16 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 0.28 0.02 0.12 7 8 9 A A A Frequencies -- 506.0025 629.6350 685.4448 Red. masses -- 3.5554 2.0822 1.0990 Frc consts -- 0.5364 0.4864 0.3042 IR Inten -- 0.8479 0.5525 1.2969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 2 6 0.13 0.00 0.08 -0.02 -0.07 0.07 0.00 0.00 -0.01 3 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01 4 6 0.07 0.02 0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 5 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 6 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 7 6 0.26 -0.04 0.11 0.01 0.00 0.01 -0.02 0.00 0.05 8 1 0.24 -0.03 0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 9 1 0.24 -0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 10 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 11 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 12 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 0.48 0.11 0.06 13 1 0.25 0.07 0.25 0.24 0.03 -0.06 0.03 0.00 0.00 14 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 0.03 0.00 0.00 15 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 16 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.4858 816.7593 876.3325 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2731 0.3664 0.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 2 6 0.00 0.03 0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 0.02 -0.04 0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 0.07 0.02 0.02 0.01 0.00 0.00 5 1 -0.35 -0.11 -0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 6 1 -0.35 0.11 -0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 7 6 -0.02 0.00 -0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 8 1 0.00 0.02 -0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 9 1 0.01 -0.01 -0.02 -0.04 -0.02 -0.04 0.09 0.42 0.26 10 6 -0.02 0.00 -0.02 0.04 0.01 0.02 0.01 0.00 -0.02 11 1 0.00 -0.02 -0.02 0.04 0.03 0.04 -0.23 0.42 0.13 12 1 0.01 0.01 -0.02 0.04 -0.02 0.03 0.09 -0.42 0.26 13 1 -0.31 -0.03 -0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 14 1 -0.31 0.03 -0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 15 1 0.25 0.14 0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 16 1 0.25 -0.14 0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 13 14 15 A A A Frequencies -- 916.1991 923.2272 938.4644 Red. masses -- 1.2151 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2469 29.2542 0.9498 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 2 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 3 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 4 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 5 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 6 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 7 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 8 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 9 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 10 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 11 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 12 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 13 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 14 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 15 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 16 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3550 992.5167 1046.3876 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6403 2.4778 1.3732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 2 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 3 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 4 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 5 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 6 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 7 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 8 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 9 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 10 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 11 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 12 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 13 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 14 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 15 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 16 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.5056 1100.6197 1101.1088 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1023 35.2578 0.0449 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 2 6 0.04 0.09 0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 3 6 -0.04 0.09 -0.05 0.06 0.02 0.04 0.05 0.06 0.02 4 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 5 1 -0.21 0.11 0.36 -0.27 -0.04 -0.12 -0.38 0.00 0.01 6 1 0.21 0.11 -0.36 -0.26 0.04 -0.12 0.38 0.00 -0.01 7 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 0.08 0.01 0.02 8 1 0.12 0.04 0.06 -0.31 -0.09 -0.15 -0.27 -0.10 -0.13 9 1 0.20 0.01 0.04 -0.35 -0.11 -0.11 -0.30 -0.04 -0.07 10 6 0.04 -0.01 0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 11 1 -0.12 0.04 -0.06 -0.31 0.09 -0.15 0.28 -0.10 0.13 12 1 -0.20 0.01 -0.04 -0.35 0.11 -0.11 0.31 -0.04 0.08 13 1 -0.01 -0.21 -0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 14 1 0.01 -0.21 0.02 0.01 -0.05 0.01 0.00 -0.14 0.04 15 1 0.37 -0.22 -0.02 -0.34 -0.05 -0.10 -0.24 -0.19 -0.15 16 1 -0.37 -0.22 0.02 -0.34 0.05 -0.10 0.24 -0.19 0.15 22 23 24 A A A Frequencies -- 1170.6388 1208.3168 1268.0135 Red. masses -- 1.4780 1.1966 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 2 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 3 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 4 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 5 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 6 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 7 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 9 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 10 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 12 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 13 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 14 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 15 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 16 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.6977 1370.8713 1393.0699 Red. masses -- 1.1964 1.2490 1.1026 Frc consts -- 1.2917 1.3829 1.2607 IR Inten -- 0.0218 0.4080 0.7284 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 2 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 3 6 -0.02 0.02 0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 4 6 0.04 0.02 -0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 5 1 -0.10 0.03 0.11 -0.08 0.04 0.22 0.22 -0.03 -0.40 6 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 -0.22 -0.03 0.40 7 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 8 1 0.08 0.39 -0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 9 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.09 10 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 11 1 0.08 -0.39 -0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 12 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 -0.07 -0.16 0.09 13 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 14 1 0.09 0.13 -0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 15 1 -0.16 0.19 0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 16 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 28 29 30 A A A Frequencies -- 1395.6026 1484.1019 1540.6087 Red. masses -- 1.1157 1.8383 3.7963 Frc consts -- 1.2803 2.3855 5.3088 IR Inten -- 0.2960 0.9729 3.6778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 2 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 3 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 4 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 5 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 6 1 0.10 0.01 -0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 7 6 -0.01 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 8 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 9 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 10 6 0.01 0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 11 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 12 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 13 1 -0.02 0.06 0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 14 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 15 1 -0.08 0.17 0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 16 1 0.08 0.17 -0.04 -0.03 -0.42 0.07 -0.19 0.02 -0.08 31 32 33 A A A Frequencies -- 1689.7231 1720.4355 3144.6588 Red. masses -- 6.6525 8.8676 1.0978 Frc consts -- 11.1909 15.4644 6.3964 IR Inten -- 3.8897 0.0622 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.21 0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 6 0.19 0.19 -0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 3 6 -0.19 0.19 0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 4 6 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 5 1 0.04 0.16 -0.16 -0.08 0.10 0.03 -0.01 0.08 -0.01 6 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 0.01 0.08 0.01 7 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 8 1 0.05 0.02 0.02 0.13 0.03 -0.14 -0.25 0.26 0.34 9 1 0.01 0.01 0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 10 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 11 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 0.25 0.26 -0.34 12 1 -0.01 0.01 -0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 13 1 -0.05 0.36 -0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 14 1 0.05 0.36 0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 15 1 -0.06 -0.21 0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.17 16 1 0.06 -0.21 -0.09 -0.12 0.18 -0.01 -0.05 0.06 0.17 34 35 36 A A A Frequencies -- 3149.2027 3150.6698 3174.1965 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3912 6.3834 6.5811 IR Inten -- 3.0275 0.7797 7.6471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 0.01 -0.04 -0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 3 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 0.04 -0.30 0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 6 1 0.04 0.30 0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 7 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 8 1 0.02 -0.03 -0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 9 1 0.00 0.02 -0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 10 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 11 1 0.02 0.03 -0.04 -0.08 -0.08 0.11 0.28 0.30 -0.40 12 1 0.00 -0.02 -0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 13 1 0.14 0.13 -0.18 -0.19 -0.17 0.24 -0.04 -0.03 0.05 14 1 0.14 -0.13 -0.18 0.19 -0.17 -0.24 -0.03 0.03 0.04 15 1 -0.16 -0.18 0.52 0.14 0.16 -0.46 0.00 0.00 -0.01 16 1 -0.16 0.18 0.52 -0.14 0.16 0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6046 3183.4695 3187.2213 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4430 6.4835 6.2885 IR Inten -- 12.3816 42.2189 18.2721 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 2 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 3 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 4 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 5 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 6 1 0.03 0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 8 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 9 1 0.00 0.01 -0.03 -0.01 -0.02 0.04 0.09 0.28 -0.49 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 11 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.29 12 1 0.00 0.01 0.02 -0.01 0.02 0.04 0.09 -0.28 -0.49 13 1 0.33 0.29 -0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 14 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.06 15 1 0.08 0.08 -0.25 0.07 0.07 -0.22 0.02 0.03 -0.06 16 1 -0.08 0.08 0.25 0.07 -0.07 -0.22 0.02 -0.03 -0.06 40 41 42 A A A Frequencies -- 3195.9015 3197.8666 3198.5563 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3561 6.3320 IR Inten -- 2.1289 4.4163 40.7656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 3 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 0.46 -0.07 -0.06 0.61 -0.09 0.04 -0.37 0.05 6 1 0.05 0.46 0.07 -0.06 -0.61 -0.09 -0.04 -0.37 -0.05 7 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 8 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 0.18 -0.18 -0.27 9 1 -0.05 -0.17 0.29 0.01 0.03 -0.05 -0.06 -0.19 0.34 10 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.00 11 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 -0.18 -0.18 0.27 12 1 0.05 -0.17 -0.29 0.01 -0.03 -0.05 0.06 -0.19 -0.34 13 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 14 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 15 1 -0.07 -0.11 0.25 -0.08 -0.13 0.29 0.06 0.09 -0.21 16 1 0.07 -0.11 -0.25 -0.08 0.12 0.29 -0.06 0.09 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 412.37719 467.75051 735.38243 X 0.99964 0.00000 -0.02693 Y 0.00000 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37643 3.85834 2.45415 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.2 (Joules/Mol) 88.86860 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.84 354.85 391.91 560.63 607.31 (Kelvin) 728.02 905.90 986.20 1049.57 1175.13 1260.85 1318.20 1328.32 1350.24 1416.27 1428.01 1505.52 1566.11 1583.54 1584.25 1684.29 1738.50 1824.39 1947.67 1972.38 2004.31 2007.96 2135.29 2216.59 2431.13 2475.32 4524.46 4530.99 4533.11 4566.96 4567.54 4580.30 4585.69 4598.18 4601.01 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207814D-51 -51.682325 -119.002951 Total V=0 0.287562D+14 13.458731 30.989873 Vib (Bot) 0.527376D-64 -64.277880 -148.005288 Vib (Bot) 1 0.137826D+01 0.139331 0.320821 Vib (Bot) 2 0.792607D+00 -0.100942 -0.232427 Vib (Bot) 3 0.708625D+00 -0.149584 -0.344429 Vib (Bot) 4 0.460855D+00 -0.336436 -0.774672 Vib (Bot) 5 0.415323D+00 -0.381614 -0.878699 Vib (Bot) 6 0.323073D+00 -0.490700 -1.129878 Vib (V=0) 0.729753D+01 0.863176 1.987536 Vib (V=0) 1 0.196615D+01 0.293617 0.676077 Vib (V=0) 2 0.143714D+01 0.157498 0.362653 Vib (V=0) 3 0.136727D+01 0.135853 0.312813 Vib (V=0) 4 0.117999D+01 0.071879 0.165506 Vib (V=0) 5 0.114999D+01 0.060696 0.139757 Vib (V=0) 6 0.109529D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134821D+06 5.129757 11.811703 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000629 0.000000013 -0.000000595 2 6 -0.000000736 0.000000855 0.000002692 3 6 0.000000307 0.000001698 0.000001573 4 6 -0.000001647 -0.000000649 0.000001674 5 1 0.000000000 -0.000000285 -0.000000016 6 1 0.000000024 -0.000000348 -0.000000014 7 6 0.000001020 0.000002297 0.000001170 8 1 0.000000635 -0.000000322 0.000000464 9 1 -0.000000543 0.000000093 -0.000000473 10 6 0.000002084 -0.000002511 -0.000000622 11 1 0.000000544 0.000000157 0.000000113 12 1 0.000000068 0.000000288 0.000000133 13 1 -0.000000099 -0.000000114 -0.000000244 14 1 -0.000000444 -0.000000246 0.000000025 15 1 0.000000113 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,0.00000011,0.00000024,0.00000044,0.00000025,-0.00000003,-0.00000011,- 0.00000128,0.00000310,0.00000070,0.00000221,0.00000278\\\@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 5.5 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 6 13:37:41 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "PG_RXN_T3_AM1_OPFR_TSb4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.255076,-0.69875,0.286649 C,0,-0.383707,-1.414241,-0.512306 C,0,-0.383732,1.414249,-0.512281 C,0,-1.255085,0.698729,0.286662 H,0,-0.272254,2.498199,-0.37024 H,0,-0.272221,-2.498193,-0.370297 C,0,1.456004,0.69146,0.252062 H,0,2.000781,1.241394,-0.529776 H,0,1.300754,1.241457,1.191531 C,0,1.455991,-0.691452,0.252104 H,0,2.000788,-1.241442,-0.529681 H,0,1.300695,-1.241394,1.191597 H,0,-1.84308,1.222666,1.057251 H,0,-1.843068,-1.22271,1.057223 H,0,-0.089402,1.047306,-1.50747 H,0,-0.089359,-1.047257,-1.507476 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,10) 2.1193 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(3,7) 2.1193 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1836 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.6455 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 118.3933 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.9996 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 99.338 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.2456 calculate D2E/DX2 analytically ! ! A7 A(6,2,10) 101.6387 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 114.744 calculate D2E/DX2 analytically ! ! A9 A(10,2,16) 88.869 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 119.9995 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 99.3389 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 121.2458 calculate D2E/DX2 analytically ! ! A13 A(5,3,7) 101.6385 calculate D2E/DX2 analytically ! ! A14 A(5,3,15) 114.7436 calculate D2E/DX2 analytically ! ! A15 A(7,3,15) 88.869 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.1838 calculate D2E/DX2 analytically ! ! A17 A(1,4,13) 118.3932 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 119.6454 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 90.1761 calculate D2E/DX2 analytically ! ! A20 A(3,7,9) 90.8587 calculate D2E/DX2 analytically ! ! A21 A(3,7,10) 109.9414 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 115.2786 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 119.9912 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 120.0089 calculate D2E/DX2 analytically ! ! A25 A(2,10,7) 109.9412 calculate D2E/DX2 analytically ! ! A26 A(2,10,11) 90.1752 calculate D2E/DX2 analytically ! ! A27 A(2,10,12) 90.8598 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 119.9911 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 120.0093 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 115.2785 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 169.0962 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 59.7659 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -34.614 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,6) -0.642 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,10) -109.9723 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,16) 155.6478 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,13) -169.8628 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,3) 169.8635 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,13) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,10,7) -51.8422 calculate D2E/DX2 analytically ! ! D12 D(1,2,10,11) -174.0411 calculate D2E/DX2 analytically ! ! D13 D(1,2,10,12) 70.6743 calculate D2E/DX2 analytically ! ! D14 D(6,2,10,7) -175.2928 calculate D2E/DX2 analytically ! ! D15 D(6,2,10,11) 62.5084 calculate D2E/DX2 analytically ! ! D16 D(6,2,10,12) -52.7762 calculate D2E/DX2 analytically ! ! D17 D(16,2,10,7) 69.6599 calculate D2E/DX2 analytically ! ! D18 D(16,2,10,11) -52.539 calculate D2E/DX2 analytically ! ! D19 D(16,2,10,12) -167.8235 calculate D2E/DX2 analytically ! ! D20 D(5,3,4,1) -169.0955 calculate D2E/DX2 analytically ! ! D21 D(5,3,4,13) 0.6426 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,1) -59.7649 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,13) 109.9732 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) 34.6156 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,13) -155.6463 calculate D2E/DX2 analytically ! ! D26 D(4,3,7,8) 174.0356 calculate D2E/DX2 analytically ! ! D27 D(4,3,7,9) -70.6796 calculate D2E/DX2 analytically ! ! D28 D(4,3,7,10) 51.8362 calculate D2E/DX2 analytically ! ! D29 D(5,3,7,8) -62.5137 calculate D2E/DX2 analytically ! ! D30 D(5,3,7,9) 52.771 calculate D2E/DX2 analytically ! ! D31 D(5,3,7,10) 175.2868 calculate D2E/DX2 analytically ! ! D32 D(15,3,7,8) 52.5333 calculate D2E/DX2 analytically ! ! D33 D(15,3,7,9) 167.818 calculate D2E/DX2 analytically ! ! D34 D(15,3,7,10) -69.6661 calculate D2E/DX2 analytically ! ! D35 D(3,7,10,2) 0.0035 calculate D2E/DX2 analytically ! ! D36 D(3,7,10,11) 102.3105 calculate D2E/DX2 analytically ! ! D37 D(3,7,10,12) -103.1746 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,2) -102.3048 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) 0.0022 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 154.5171 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,2) 103.1803 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -154.5127 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) 0.0022 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 -1.255076 -0.698750 0.286649 2 6 0 -0.383707 -1.414241 -0.512306 3 6 0 -0.383732 1.414249 -0.512281 4 6 0 -1.255085 0.698729 0.286662 5 1 0 -0.272254 2.498199 -0.370240 6 1 0 -0.272221 -2.498193 -0.370297 7 6 0 1.456004 0.691460 0.252062 8 1 0 2.000781 1.241394 -0.529776 9 1 0 1.300754 1.241457 1.191531 10 6 0 1.455991 -0.691452 0.252104 11 1 0 2.000788 -1.241442 -0.529681 12 1 0 1.300695 -1.241394 1.191597 13 1 0 -1.843080 1.222666 1.057251 14 1 0 -1.843068 -1.222710 1.057223 15 1 0 -0.089402 1.047306 -1.507470 16 1 0 -0.089359 -1.047257 -1.507476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381861 0.000000 3 C 2.421218 2.828490 0.000000 4 C 1.397479 2.421217 1.381859 0.000000 5 H 3.408508 3.916605 1.098886 2.153037 0.000000 6 H 2.153039 1.098885 3.916605 3.408508 4.996392 7 C 3.046939 2.898753 2.119262 2.711320 2.576517 8 H 3.877024 3.569101 2.390834 3.400253 2.602249 9 H 3.333989 3.576758 2.402150 2.765078 2.548114 10 C 2.711297 2.119253 2.898766 3.046921 3.680763 11 H 3.400229 2.390811 3.569164 3.877033 4.379162 12 H 2.765024 2.402160 3.576721 3.333916 4.347190 13 H 2.152072 3.398023 2.151704 1.101842 2.476330 14 H 1.101841 2.151706 3.398023 2.152073 4.283722 15 H 2.761588 2.671363 1.100763 2.167771 1.852517 16 H 2.167773 1.100764 2.671344 2.761578 3.727870 6 7 8 9 10 6 H 0.000000 7 C 3.680758 0.000000 8 H 4.379096 1.100218 0.000000 9 H 4.347245 1.099637 1.858208 0.000000 10 C 2.576512 1.382912 2.155000 2.154706 0.000000 11 H 2.602191 2.154999 2.482836 3.101194 1.100218 12 H 2.548160 2.154709 3.101206 2.482851 1.099636 13 H 4.283723 3.437218 4.158638 3.146756 3.898202 14 H 2.476334 3.898231 4.833792 3.996720 3.437185 15 H 3.727888 2.368725 2.315690 3.042176 2.916782 16 H 1.852520 2.916720 3.250001 3.802008 2.368718 11 12 13 14 15 11 H 0.000000 12 H 1.858206 0.000000 13 H 4.833788 3.996619 0.000000 14 H 4.158587 3.146689 2.445376 0.000000 15 H 3.250128 3.802036 3.111902 3.847852 0.000000 16 H 2.315708 3.042192 3.847845 3.111906 2.094563 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 1.255076 -0.698751 -0.286649 2 6 0 0.383706 -1.414241 0.512306 3 6 0 0.383733 1.414249 0.512281 4 6 0 1.255085 0.698728 -0.286662 5 1 0 0.272256 2.498199 0.370240 6 1 0 0.272220 -2.498193 0.370297 7 6 0 -1.456004 0.691461 -0.252062 8 1 0 -2.000780 1.241395 0.529776 9 1 0 -1.300753 1.241458 -1.191531 10 6 0 -1.455991 -0.691451 -0.252104 11 1 0 -2.000789 -1.241441 0.529681 12 1 0 -1.300696 -1.241393 -1.191597 13 1 0 1.843081 1.222665 -1.057251 14 1 0 1.843067 -1.222711 -1.057223 15 1 0 0.089403 1.047306 1.507470 16 1 0 0.089358 -1.047257 1.507476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764332 3.8583415 2.4541533 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 142.1997462978 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: "PG_RXN_T3_AM1_OPFR_TSb4.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(RAM1) = 0.111654645306 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 1.0052 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=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169139 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165124 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897614 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897613 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 4.212141 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895379 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891995 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212139 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895378 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891996 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.878539 0.000000 0.000000 0.000000 14 H 0.000000 0.878539 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.890072 Mulliken charges: 1 1 C -0.165123 2 C -0.169138 3 C -0.169139 4 C -0.165124 5 H 0.102386 6 H 0.102387 7 C -0.212141 8 H 0.104621 9 H 0.108005 10 C -0.212139 11 H 0.104622 12 H 0.108004 13 H 0.121461 14 H 0.121461 15 H 0.109928 16 H 0.109928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 2 C 0.043177 3 C 0.043176 4 C -0.043663 7 C 0.000485 10 C 0.000487 APT charges: 1 1 C -0.168942 2 C -0.032820 3 C -0.032819 4 C -0.168942 5 H 0.067335 6 H 0.067337 7 C -0.129080 8 H 0.064623 9 H 0.052434 10 C -0.129075 11 H 0.064625 12 H 0.052432 13 H 0.101529 14 H 0.101530 15 H 0.044897 16 H 0.044897 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067412 2 C 0.079414 3 C 0.079414 4 C -0.067413 7 C -0.012023 10 C -0.012018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421997462978D+02 E-N=-2.403671471712D+02 KE=-2.140088076797D+01 Exact polarizability: 66.762 0.000 74.362 -8.393 0.000 41.026 Approx polarizability: 55.347 0.000 63.270 -7.301 0.000 28.363 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 --- -956.2221 -1.9878 -0.1028 -0.0032 0.0065 1.4213 Low frequencies --- 1.8163 147.2360 246.6310 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3289331 1.4056422 1.2374317 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 -- -956.2221 147.2360 246.6310 Red. masses -- 6.2258 1.9527 4.8564 Frc consts -- 3.3540 0.0249 0.1740 IR Inten -- 5.6244 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 2 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 3 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 4 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 5 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 6 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 7 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 8 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 9 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 10 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 11 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 12 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 13 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 14 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 15 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 16 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.3937 389.6569 422.0991 Red. masses -- 2.8227 2.8257 2.0646 Frc consts -- 0.1234 0.2528 0.2167 IR Inten -- 0.4650 0.0432 2.4981 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 -0.03 -0.12 2 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 0.04 0.00 0.05 3 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 -0.04 0.00 -0.05 4 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 -0.03 0.12 5 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 0.09 0.01 -0.07 6 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 -0.09 0.01 0.07 7 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 0.02 -0.02 8 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 -0.17 -0.04 -0.02 9 1 -0.25 0.00 0.06 -0.05 0.01 0.00 -0.20 0.05 -0.02 10 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 0.02 0.02 11 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 0.17 -0.04 0.02 12 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 0.20 0.05 0.02 13 1 0.38 -0.02 0.23 0.11 0.12 0.04 0.39 0.00 0.35 14 1 0.38 0.02 0.23 0.11 -0.12 0.04 -0.39 0.00 -0.35 15 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 -0.28 0.02 -0.12 16 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 0.28 0.02 0.12 7 8 9 A A A Frequencies -- 506.0025 629.6350 685.4448 Red. masses -- 3.5554 2.0822 1.0990 Frc consts -- 0.5364 0.4864 0.3042 IR Inten -- 0.8479 0.5525 1.2969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 2 6 0.13 0.00 0.08 -0.02 -0.07 0.07 0.00 0.00 -0.01 3 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01 4 6 0.07 0.02 0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 5 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 6 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 7 6 0.26 -0.04 0.11 0.01 0.00 0.01 -0.02 0.00 0.05 8 1 0.24 -0.03 0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 9 1 0.24 -0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 10 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 11 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 12 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 0.48 0.11 0.06 13 1 0.25 0.07 0.25 0.24 0.03 -0.06 0.03 0.00 0.00 14 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 0.03 0.00 0.00 15 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 16 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.4858 816.7593 876.3325 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2731 0.3664 0.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 2 6 0.00 0.03 0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 0.02 -0.04 0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 0.07 0.02 0.02 0.01 0.00 0.00 5 1 -0.35 -0.11 -0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 6 1 -0.35 0.11 -0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 7 6 -0.02 0.00 -0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 8 1 0.00 0.02 -0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 9 1 0.01 -0.01 -0.02 -0.04 -0.02 -0.04 0.09 0.42 0.26 10 6 -0.02 0.00 -0.02 0.04 0.01 0.02 0.01 0.00 -0.02 11 1 0.00 -0.02 -0.02 0.04 0.03 0.04 -0.23 0.42 0.13 12 1 0.01 0.01 -0.02 0.04 -0.02 0.03 0.09 -0.42 0.26 13 1 -0.31 -0.03 -0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 14 1 -0.31 0.03 -0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 15 1 0.25 0.14 0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 16 1 0.25 -0.14 0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 13 14 15 A A A Frequencies -- 916.1991 923.2272 938.4644 Red. masses -- 1.2151 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2469 29.2542 0.9498 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 2 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 3 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 4 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 5 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 6 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 7 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 8 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 9 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 10 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 11 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 12 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 13 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 14 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 15 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 16 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3550 992.5167 1046.3875 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6403 2.4778 1.3732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 2 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 3 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 4 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 5 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 6 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 7 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 8 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 9 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 10 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 11 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 12 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 13 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 14 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 15 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 16 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.5055 1100.6197 1101.1088 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1023 35.2578 0.0449 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 2 6 0.04 0.09 0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 3 6 -0.04 0.09 -0.05 0.06 0.02 0.04 0.05 0.06 0.02 4 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 5 1 -0.21 0.11 0.36 -0.27 -0.04 -0.12 -0.38 0.00 0.01 6 1 0.21 0.11 -0.36 -0.26 0.04 -0.12 0.38 0.00 -0.01 7 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 0.08 0.01 0.02 8 1 0.12 0.04 0.06 -0.31 -0.09 -0.15 -0.27 -0.10 -0.13 9 1 0.20 0.01 0.04 -0.35 -0.11 -0.11 -0.30 -0.04 -0.07 10 6 0.04 -0.01 0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 11 1 -0.12 0.04 -0.06 -0.31 0.09 -0.15 0.28 -0.10 0.13 12 1 -0.20 0.01 -0.04 -0.35 0.11 -0.11 0.31 -0.04 0.08 13 1 -0.01 -0.21 -0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 14 1 0.01 -0.21 0.02 0.01 -0.05 0.01 0.00 -0.14 0.04 15 1 0.37 -0.22 -0.02 -0.34 -0.05 -0.10 -0.24 -0.19 -0.15 16 1 -0.37 -0.22 0.02 -0.34 0.05 -0.10 0.24 -0.19 0.15 22 23 24 A A A Frequencies -- 1170.6388 1208.3168 1268.0135 Red. masses -- 1.4780 1.1966 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 2 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 3 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 4 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 5 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 6 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 7 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 9 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 10 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 12 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 13 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 14 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 15 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 16 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.6977 1370.8713 1393.0699 Red. masses -- 1.1964 1.2490 1.1026 Frc consts -- 1.2917 1.3829 1.2607 IR Inten -- 0.0218 0.4080 0.7284 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 2 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 3 6 -0.02 0.02 0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 4 6 0.04 0.02 -0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 5 1 -0.10 0.03 0.11 -0.08 0.04 0.22 0.22 -0.03 -0.40 6 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 -0.22 -0.03 0.40 7 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 8 1 0.08 0.39 -0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 9 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.09 10 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 11 1 0.08 -0.39 -0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 12 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 -0.07 -0.16 0.09 13 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 14 1 0.09 0.13 -0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 15 1 -0.16 0.19 0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 16 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 28 29 30 A A A Frequencies -- 1395.6026 1484.1019 1540.6087 Red. masses -- 1.1157 1.8383 3.7963 Frc consts -- 1.2803 2.3855 5.3088 IR Inten -- 0.2960 0.9729 3.6778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 2 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 3 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 4 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 5 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 6 1 0.10 0.01 -0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 7 6 -0.01 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 8 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 9 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 10 6 0.01 0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 11 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 12 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 13 1 -0.02 0.06 0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 14 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 15 1 -0.08 0.17 0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 16 1 0.08 0.17 -0.04 -0.03 -0.42 0.07 -0.19 0.02 -0.08 31 32 33 A A A Frequencies -- 1689.7231 1720.4355 3144.6588 Red. masses -- 6.6525 8.8676 1.0978 Frc consts -- 11.1909 15.4644 6.3964 IR Inten -- 3.8897 0.0622 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.21 0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 6 0.19 0.19 -0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 3 6 -0.19 0.19 0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 4 6 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 5 1 0.04 0.16 -0.16 -0.08 0.10 0.03 -0.01 0.08 -0.01 6 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 0.01 0.08 0.01 7 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 8 1 0.05 0.02 0.02 0.13 0.03 -0.14 -0.25 0.26 0.34 9 1 0.01 0.01 0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 10 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 11 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 0.25 0.26 -0.34 12 1 -0.01 0.01 -0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 13 1 -0.05 0.36 -0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 14 1 0.05 0.36 0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 15 1 -0.06 -0.21 0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.17 16 1 0.06 -0.21 -0.09 -0.12 0.18 -0.01 -0.05 0.06 0.17 34 35 36 A A A Frequencies -- 3149.2027 3150.6698 3174.1965 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3912 6.3834 6.5811 IR Inten -- 3.0275 0.7797 7.6471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 0.01 -0.04 -0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 3 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 0.04 -0.30 0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 6 1 0.04 0.30 0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 7 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 8 1 0.02 -0.03 -0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 9 1 0.00 0.02 -0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 10 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 11 1 0.02 0.03 -0.04 -0.08 -0.08 0.11 0.28 0.30 -0.40 12 1 0.00 -0.02 -0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 13 1 0.14 0.13 -0.18 -0.19 -0.17 0.24 -0.04 -0.03 0.05 14 1 0.14 -0.13 -0.18 0.19 -0.17 -0.24 -0.03 0.03 0.04 15 1 -0.16 -0.18 0.52 0.14 0.16 -0.46 0.00 0.00 -0.01 16 1 -0.16 0.18 0.52 -0.14 0.16 0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6046 3183.4695 3187.2213 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4430 6.4835 6.2885 IR Inten -- 12.3816 42.2189 18.2721 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 2 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 3 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 4 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 5 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 6 1 0.03 0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 8 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 9 1 0.00 0.01 -0.03 -0.01 -0.02 0.04 0.09 0.28 -0.49 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 11 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.29 12 1 0.00 0.01 0.02 -0.01 0.02 0.04 0.09 -0.28 -0.49 13 1 0.33 0.29 -0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 14 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.06 15 1 0.08 0.08 -0.25 0.07 0.07 -0.22 0.02 0.03 -0.06 16 1 -0.08 0.08 0.25 0.07 -0.07 -0.22 0.02 -0.03 -0.06 40 41 42 A A A Frequencies -- 3195.9015 3197.8666 3198.5563 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3561 6.3320 IR Inten -- 2.1289 4.4163 40.7656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 3 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 0.46 -0.07 -0.06 0.61 -0.09 0.04 -0.37 0.05 6 1 0.05 0.46 0.07 -0.06 -0.61 -0.09 -0.04 -0.37 -0.05 7 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 8 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 0.18 -0.18 -0.27 9 1 -0.05 -0.17 0.29 0.01 0.03 -0.05 -0.06 -0.19 0.34 10 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.00 11 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 -0.18 -0.18 0.27 12 1 0.05 -0.17 -0.29 0.01 -0.03 -0.05 0.06 -0.19 -0.34 13 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 14 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 15 1 -0.07 -0.11 0.25 -0.08 -0.13 0.29 0.06 0.09 -0.21 16 1 0.07 -0.11 -0.25 -0.08 0.12 0.29 -0.06 0.09 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 412.37719 467.75051 735.38243 X 0.99964 0.00000 -0.02693 Y 0.00000 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37643 3.85834 2.45415 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.2 (Joules/Mol) 88.86860 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.84 354.85 391.91 560.63 607.31 (Kelvin) 728.02 905.90 986.20 1049.57 1175.13 1260.85 1318.20 1328.32 1350.24 1416.27 1428.01 1505.52 1566.11 1583.54 1584.25 1684.29 1738.50 1824.39 1947.67 1972.38 2004.31 2007.96 2135.29 2216.59 2431.13 2475.32 4524.46 4530.99 4533.11 4566.96 4567.54 4580.30 4585.69 4598.18 4601.01 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207814D-51 -51.682325 -119.002951 Total V=0 0.287562D+14 13.458731 30.989873 Vib (Bot) 0.527376D-64 -64.277880 -148.005288 Vib (Bot) 1 0.137826D+01 0.139331 0.320821 Vib (Bot) 2 0.792607D+00 -0.100942 -0.232427 Vib (Bot) 3 0.708625D+00 -0.149584 -0.344429 Vib (Bot) 4 0.460855D+00 -0.336436 -0.774672 Vib (Bot) 5 0.415323D+00 -0.381614 -0.878699 Vib (Bot) 6 0.323073D+00 -0.490700 -1.129878 Vib (V=0) 0.729753D+01 0.863176 1.987537 Vib (V=0) 1 0.196615D+01 0.293617 0.676077 Vib (V=0) 2 0.143714D+01 0.157498 0.362653 Vib (V=0) 3 0.136727D+01 0.135853 0.312813 Vib (V=0) 4 0.117999D+01 0.071879 0.165506 Vib (V=0) 5 0.114999D+01 0.060696 0.139757 Vib (V=0) 6 0.109529D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134821D+06 5.129757 11.811703 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000628 0.000000014 -0.000000595 2 6 -0.000000736 0.000000855 0.000002692 3 6 0.000000306 0.000001698 0.000001574 4 6 -0.000001648 -0.000000649 0.000001675 5 1 0.000000000 -0.000000285 -0.000000016 6 1 0.000000024 -0.000000348 -0.000000014 7 6 0.000001019 0.000002297 0.000001170 8 1 0.000000635 -0.000000322 0.000000464 9 1 -0.000000542 0.000000093 -0.000000473 10 6 0.000002083 -0.000002511 -0.000000622 11 1 0.000000544 0.000000157 0.000000113 12 1 0.000000069 0.000000288 0.000000133 13 1 -0.000000099 -0.000000114 -0.000000244 14 1 -0.000000445 -0.000000246 0.000000025 15 1 0.000000113 0.000001279 -0.000003105 16 1 -0.000000695 -0.000002206 -0.000002776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000001172 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002968 RMS 0.000000834 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 --- -0.09593 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08098 0.10014 0.11567 Eigenvalues --- 0.11661 0.13407 0.15901 0.34582 0.34606 Eigenvalues --- 0.34658 0.34681 0.35459 0.36050 0.36505 Eigenvalues --- 0.36920 0.37147 0.37438 0.46856 0.60911 Eigenvalues --- 0.61216 0.72710 Eigenvectors required to have negative eigenvalues: R5 R9 D42 D40 R14 1 0.57800 0.57799 -0.17505 0.17504 -0.15641 D24 D3 D25 D6 R2 1 -0.15251 0.15250 -0.14058 0.14058 0.13472 Angle between quadratic step and forces= 69.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R2 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R5 4.00481 0.00000 0.00000 0.00002 0.00002 4.00483 R6 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R7 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R8 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R9 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R10 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R14 2.61332 0.00000 0.00000 0.00000 0.00000 2.61333 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.11505 0.00000 0.00000 0.00001 0.00001 2.11507 A2 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A3 2.06635 0.00000 0.00000 -0.00001 -0.00001 2.06635 A4 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A5 1.73378 0.00000 0.00000 0.00002 0.00002 1.73379 A6 2.11614 0.00000 0.00000 0.00001 0.00001 2.11615 A7 1.77393 0.00000 0.00000 -0.00001 -0.00001 1.77392 A8 2.00266 0.00000 0.00000 -0.00001 -0.00001 2.00265 A9 1.55106 0.00000 0.00000 0.00002 0.00002 1.55107 A10 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A11 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A12 2.11614 0.00000 0.00000 0.00001 0.00001 2.11615 A13 1.77393 0.00000 0.00000 -0.00001 -0.00001 1.77392 A14 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00265 A15 1.55106 0.00000 0.00000 0.00002 0.00002 1.55107 A16 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A17 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A18 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A19 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A20 1.58578 0.00000 0.00000 0.00000 0.00000 1.58578 A21 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A22 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A23 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A24 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A25 1.91884 0.00000 0.00000 0.00001 0.00001 1.91884 A26 1.57385 0.00000 0.00000 0.00002 0.00002 1.57387 A27 1.58580 0.00000 0.00000 -0.00002 -0.00002 1.58578 A28 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A29 2.09456 0.00000 0.00000 0.00000 0.00000 2.09455 A30 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 2.95129 0.00000 0.00000 -0.00003 -0.00003 2.95126 D2 1.04311 0.00000 0.00000 -0.00003 -0.00003 1.04308 D3 -0.60413 0.00000 0.00000 -0.00006 -0.00006 -0.60419 D4 -0.01120 0.00000 0.00000 -0.00002 -0.00002 -0.01123 D5 -1.91938 0.00000 0.00000 -0.00002 -0.00002 -1.91940 D6 2.71657 0.00000 0.00000 -0.00005 -0.00005 2.71651 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D9 2.96468 0.00000 0.00000 -0.00001 -0.00001 2.96467 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.90482 0.00000 0.00000 0.00007 0.00007 -0.90475 D12 -3.03759 0.00000 0.00000 0.00006 0.00006 -3.03753 D13 1.23350 0.00000 0.00000 0.00006 0.00006 1.23356 D14 -3.05944 0.00000 0.00000 0.00008 0.00008 -3.05936 D15 1.09098 0.00000 0.00000 0.00007 0.00007 1.09105 D16 -0.92112 0.00000 0.00000 0.00007 0.00007 -0.92105 D17 1.21579 0.00000 0.00000 0.00009 0.00009 1.21588 D18 -0.91698 0.00000 0.00000 0.00008 0.00008 -0.91690 D19 -2.92907 0.00000 0.00000 0.00008 0.00008 -2.92900 D20 -2.95127 0.00000 0.00000 0.00002 0.00002 -2.95126 D21 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D22 -1.04309 0.00000 0.00000 0.00001 0.00001 -1.04308 D23 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 D24 0.60416 0.00000 0.00000 0.00003 0.00003 0.60419 D25 -2.71654 0.00000 0.00000 0.00003 0.00003 -2.71651 D26 3.03749 0.00000 0.00000 0.00003 0.00003 3.03753 D27 -1.23359 0.00000 0.00000 0.00003 0.00003 -1.23356 D28 0.90471 0.00000 0.00000 0.00003 0.00003 0.90475 D29 -1.09107 0.00000 0.00000 0.00002 0.00002 -1.09105 D30 0.92103 0.00000 0.00000 0.00002 0.00002 0.92105 D31 3.05933 0.00000 0.00000 0.00002 0.00002 3.05936 D32 0.91688 0.00000 0.00000 0.00002 0.00002 0.91690 D33 2.92898 0.00000 0.00000 0.00002 0.00002 2.92900 D34 -1.21590 0.00000 0.00000 0.00002 0.00002 -1.21588 D35 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D36 1.78565 0.00000 0.00000 -0.00003 -0.00003 1.78562 D37 -1.80074 0.00000 0.00000 -0.00003 -0.00003 -1.80077 D38 -1.78556 0.00000 0.00000 -0.00006 -0.00006 -1.78562 D39 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D40 2.69683 0.00000 0.00000 -0.00004 -0.00004 2.69679 D41 1.80084 0.00000 0.00000 -0.00007 -0.00007 1.80077 D42 -2.69676 0.00000 0.00000 -0.00004 -0.00004 -2.69679 D43 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-4.164072D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,10) 2.1193 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,7) 2.1193 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R14 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1836 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.6455 -DE/DX = 0.0 ! ! A3 A(4,1,14) 118.3933 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.9996 -DE/DX = 0.0 ! ! A5 A(1,2,10) 99.338 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2456 -DE/DX = 0.0 ! ! A7 A(6,2,10) 101.6387 -DE/DX = 0.0 ! ! A8 A(6,2,16) 114.744 -DE/DX = 0.0 ! ! A9 A(10,2,16) 88.869 -DE/DX = 0.0 ! ! A10 A(4,3,5) 119.9995 -DE/DX = 0.0 ! ! A11 A(4,3,7) 99.3389 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.2458 -DE/DX = 0.0 ! ! A13 A(5,3,7) 101.6385 -DE/DX = 0.0 ! ! A14 A(5,3,15) 114.7436 -DE/DX = 0.0 ! ! A15 A(7,3,15) 88.869 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.1838 -DE/DX = 0.0 ! ! A17 A(1,4,13) 118.3932 -DE/DX = 0.0 ! ! A18 A(3,4,13) 119.6454 -DE/DX = 0.0 ! ! A19 A(3,7,8) 90.1761 -DE/DX = 0.0 ! ! A20 A(3,7,9) 90.8587 -DE/DX = 0.0 ! ! A21 A(3,7,10) 109.9414 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.2786 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9912 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0089 -DE/DX = 0.0 ! ! A25 A(2,10,7) 109.9412 -DE/DX = 0.0 ! ! A26 A(2,10,11) 90.1752 -DE/DX = 0.0 ! ! A27 A(2,10,12) 90.8598 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9911 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0093 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.2785 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 169.0962 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 59.7659 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -34.614 -DE/DX = 0.0 ! ! D4 D(14,1,2,6) -0.642 -DE/DX = 0.0 ! ! D5 D(14,1,2,10) -109.9723 -DE/DX = 0.0 ! ! D6 D(14,1,2,16) 155.6478 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,13) -169.8628 -DE/DX = 0.0 ! ! D9 D(14,1,4,3) 169.8635 -DE/DX = 0.0 ! ! D10 D(14,1,4,13) 0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,10,7) -51.8422 -DE/DX = 0.0 ! ! D12 D(1,2,10,11) -174.0411 -DE/DX = 0.0 ! ! D13 D(1,2,10,12) 70.6743 -DE/DX = 0.0 ! ! D14 D(6,2,10,7) -175.2928 -DE/DX = 0.0 ! ! D15 D(6,2,10,11) 62.5084 -DE/DX = 0.0 ! ! D16 D(6,2,10,12) -52.7762 -DE/DX = 0.0 ! ! D17 D(16,2,10,7) 69.6599 -DE/DX = 0.0 ! ! D18 D(16,2,10,11) -52.539 -DE/DX = 0.0 ! ! D19 D(16,2,10,12) -167.8235 -DE/DX = 0.0 ! ! D20 D(5,3,4,1) -169.0955 -DE/DX = 0.0 ! ! D21 D(5,3,4,13) 0.6426 -DE/DX = 0.0 ! ! D22 D(7,3,4,1) -59.7649 -DE/DX = 0.0 ! ! D23 D(7,3,4,13) 109.9732 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) 34.6156 -DE/DX = 0.0 ! ! D25 D(15,3,4,13) -155.6463 -DE/DX = 0.0 ! ! D26 D(4,3,7,8) 174.0356 -DE/DX = 0.0 ! ! D27 D(4,3,7,9) -70.6796 -DE/DX = 0.0 ! ! D28 D(4,3,7,10) 51.8362 -DE/DX = 0.0 ! ! D29 D(5,3,7,8) -62.5137 -DE/DX = 0.0 ! ! D30 D(5,3,7,9) 52.771 -DE/DX = 0.0 ! ! D31 D(5,3,7,10) 175.2868 -DE/DX = 0.0 ! ! D32 D(15,3,7,8) 52.5333 -DE/DX = 0.0 ! ! D33 D(15,3,7,9) 167.818 -DE/DX = 0.0 ! ! D34 D(15,3,7,10) -69.6661 -DE/DX = 0.0 ! ! D35 D(3,7,10,2) 0.0035 -DE/DX = 0.0 ! ! D36 D(3,7,10,11) 102.3105 -DE/DX = 0.0 ! ! D37 D(3,7,10,12) -103.1746 -DE/DX = 0.0 ! ! D38 D(8,7,10,2) -102.3048 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) 0.0022 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.5171 -DE/DX = 0.0 ! ! D41 D(9,7,10,2) 103.1803 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.5127 -DE/DX = 0.0 ! ! 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FRENCH PROVERB. Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 6 13:37:43 2014.