Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/34158/Gau-32358.inp -scrdir=/home/scan-user-1/run/34158/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 32359. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 13-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4887399.cx1/rwf --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------------- Modified Boat TS Frequency Analysis ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.3933 B2 1.39319 B3 2.20709 B4 1.3933 B5 1.39319 B6 1.08697 B7 1.0911 B8 1.0911 B9 1.08683 B10 1.08697 B11 1.08681 B12 1.08697 B13 1.08683 B14 1.08681 B15 1.08697 A1 122.26522 A2 103.49374 A3 103.47496 A4 122.26522 A5 119.72241 A6 117.15983 A7 117.15983 A8 118.92182 A9 119.7451 A10 118.95811 A11 119.7451 A12 118.92182 A13 90.45225 A14 101.98776 D1 -64.38939 D2 0.35006 D3 64.04279 D4 176.54615 D5 -94.45338 D6 -94.45338 D7 33.86986 D8 -176.79437 D9 -34.11323 D10 -176.79437 D11 33.86986 D12 120.33567 D13 -124.54519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3933 calculate D2E/DX2 analytically ! ! B2 1.3932 calculate D2E/DX2 analytically ! ! B3 2.2071 calculate D2E/DX2 analytically ! ! B4 1.3933 calculate D2E/DX2 analytically ! ! B5 1.3932 calculate D2E/DX2 analytically ! ! B6 1.087 calculate D2E/DX2 analytically ! ! B7 1.0911 calculate D2E/DX2 analytically ! ! B8 1.0911 calculate D2E/DX2 analytically ! ! B9 1.0868 calculate D2E/DX2 analytically ! ! B10 1.087 calculate D2E/DX2 analytically ! ! B11 1.0868 calculate D2E/DX2 analytically ! ! B12 1.087 calculate D2E/DX2 analytically ! ! B13 1.0868 calculate D2E/DX2 analytically ! ! B14 1.0868 calculate D2E/DX2 analytically ! ! B15 1.087 calculate D2E/DX2 analytically ! ! A1 122.2652 calculate D2E/DX2 analytically ! ! A2 103.4937 calculate D2E/DX2 analytically ! ! A3 103.475 calculate D2E/DX2 analytically ! ! A4 122.2652 calculate D2E/DX2 analytically ! ! A5 119.7224 calculate D2E/DX2 analytically ! ! A6 117.1598 calculate D2E/DX2 analytically ! ! A7 117.1598 calculate D2E/DX2 analytically ! ! A8 118.9218 calculate D2E/DX2 analytically ! ! A9 119.7451 calculate D2E/DX2 analytically ! ! A10 118.9581 calculate D2E/DX2 analytically ! ! A11 119.7451 calculate D2E/DX2 analytically ! ! A12 118.9218 calculate D2E/DX2 analytically ! ! A13 90.4523 calculate D2E/DX2 analytically ! ! A14 101.9878 calculate D2E/DX2 analytically ! ! D1 -64.3894 calculate D2E/DX2 analytically ! ! D2 0.3501 calculate D2E/DX2 analytically ! ! D3 64.0428 calculate D2E/DX2 analytically ! ! D4 176.5461 calculate D2E/DX2 analytically ! ! D5 -94.4534 calculate D2E/DX2 analytically ! ! D6 -94.4534 calculate D2E/DX2 analytically ! ! D7 33.8699 calculate D2E/DX2 analytically ! ! D8 -176.7944 calculate D2E/DX2 analytically ! ! D9 -34.1132 calculate D2E/DX2 analytically ! ! D10 -176.7944 calculate D2E/DX2 analytically ! ! D11 33.8699 calculate D2E/DX2 analytically ! ! D12 120.3357 calculate D2E/DX2 analytically ! ! D13 -124.5452 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.393299 3 6 0 1.178065 0.000000 2.137040 4 6 0 2.108777 -1.935309 1.627530 5 6 0 1.208552 -2.501512 0.727368 6 6 0 0.939449 -1.929813 -0.514297 7 1 0 -0.942253 -0.056869 -0.538919 8 1 0 -0.903214 -0.355855 1.891356 9 1 0 0.460656 -3.184134 1.133779 10 1 0 1.738429 -1.412705 -1.039119 11 1 0 0.191049 -2.377316 -1.163244 12 1 0 0.787306 0.533311 -0.526202 13 1 0 1.131059 -0.052774 3.221706 14 1 0 2.044169 0.530159 1.749740 15 1 0 2.985698 -1.421893 1.242078 16 1 0 2.245676 -2.384973 2.607616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393299 0.000000 3 C 2.440241 1.393193 0.000000 4 C 3.292600 2.871798 2.207090 0.000000 5 C 2.871798 2.856855 2.871527 1.393299 0.000000 6 C 2.207090 2.871527 3.287964 2.440241 1.393193 7 H 1.086972 2.150474 3.414636 4.186982 3.493669 8 H 2.125948 1.091096 2.125727 3.411212 3.227734 9 H 3.411212 3.227734 3.414662 2.125948 1.091096 10 H 2.469340 3.306740 3.521041 2.742496 2.141669 11 H 2.653539 3.496290 4.185416 3.414889 2.150617 12 H 1.086812 2.142138 2.744079 3.532553 3.310444 13 H 3.414889 2.150617 1.086966 2.653539 3.496290 14 H 2.742496 2.141669 1.086833 2.469340 3.306740 15 H 3.532553 3.310444 2.467848 1.086812 2.142138 16 H 4.186982 3.493669 2.655057 1.086972 2.150474 6 7 8 9 10 6 C 0.000000 7 H 2.655057 0.000000 8 H 3.414662 2.448908 0.000000 9 H 2.125727 3.813903 3.230050 0.000000 10 H 1.086833 3.045414 4.084470 3.080933 0.000000 11 H 1.086966 2.656808 3.822865 2.449481 1.827639 12 H 2.467848 1.827525 3.081081 4.084316 2.225916 13 H 4.185416 4.294291 2.449481 3.822865 4.513639 14 H 3.521041 3.808054 3.080933 4.084470 3.412613 15 H 2.744079 4.523719 4.084316 3.081081 2.599928 16 H 3.414636 5.048132 3.813903 2.448908 3.808054 11 12 13 14 15 11 H 0.000000 12 H 3.038601 0.000000 13 H 5.051228 3.808999 0.000000 14 H 4.513639 2.599928 1.827639 0.000000 15 H 3.808999 3.432574 3.038601 2.225916 0.000000 16 H 4.294291 4.523719 2.656808 3.045414 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620677 1.524816 0.174215 2 6 0 -0.620677 1.286533 -0.411911 3 6 0 -1.577057 0.464292 0.179904 4 6 0 -0.620677 -1.524816 0.174215 5 6 0 0.620677 -1.286533 -0.411911 6 6 0 1.577057 -0.464292 0.179904 7 1 0 1.357356 2.128026 -0.350141 8 1 0 -0.704147 1.453438 -1.486930 9 1 0 0.704147 -1.453438 -1.486930 10 1 0 1.649164 -0.437880 1.264021 11 1 0 2.511685 -0.264881 -0.337976 12 1 0 0.690775 1.571137 1.257775 13 1 0 -2.511685 0.264881 -0.337976 14 1 0 -1.649164 0.437880 1.264021 15 1 0 -0.690775 -1.571137 1.257775 16 1 0 -1.357356 -2.128026 -0.350141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421489 3.5664496 2.2801448 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1390145595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543079697 A.U. after 12 cycles Convg = 0.5746D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463283. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 7.59D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.19D+01 9.85D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.07D+00 1.81D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 9.22D-03 1.18D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.06D-05 6.32D-04. 22 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 2.48D-08 2.62D-05. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.60D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.99D-14 1.68D-08. Inverted reduced A of dimension 165 with in-core refinement. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18442 -10.18442 -10.18441 -10.18441 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79547 -0.75758 -0.68435 -0.63887 Alpha occ. eigenvalues -- -0.56260 -0.52548 -0.47615 -0.44916 -0.43518 Alpha occ. eigenvalues -- -0.39886 -0.37907 -0.36755 -0.35436 -0.34034 Alpha occ. eigenvalues -- -0.33402 -0.22856 -0.21278 Alpha virt. eigenvalues -- 0.00183 0.00833 0.09661 0.11580 0.12930 Alpha virt. eigenvalues -- 0.13493 0.14031 0.17730 0.18741 0.19105 Alpha virt. eigenvalues -- 0.19580 0.23224 0.23471 0.26878 0.32847 Alpha virt. eigenvalues -- 0.36266 0.40849 0.48512 0.49956 0.54634 Alpha virt. eigenvalues -- 0.55121 0.55845 0.58263 0.60936 0.62010 Alpha virt. eigenvalues -- 0.64530 0.64804 0.67150 0.70482 0.72804 Alpha virt. eigenvalues -- 0.78211 0.79565 0.83976 0.85404 0.87107 Alpha virt. eigenvalues -- 0.87701 0.88172 0.89984 0.91143 0.92632 Alpha virt. eigenvalues -- 0.94177 0.95477 0.98046 1.01406 1.09286 Alpha virt. eigenvalues -- 1.13648 1.21508 1.21876 1.27810 1.42530 Alpha virt. eigenvalues -- 1.52961 1.53125 1.53247 1.60692 1.64500 Alpha virt. eigenvalues -- 1.73584 1.78212 1.81237 1.86669 1.89392 Alpha virt. eigenvalues -- 1.96345 2.01928 2.05437 2.05818 2.06383 Alpha virt. eigenvalues -- 2.07081 2.13691 2.17987 2.25895 2.25990 Alpha virt. eigenvalues -- 2.30123 2.31339 2.35468 2.50912 2.51922 Alpha virt. eigenvalues -- 2.56672 2.58126 2.76027 2.81150 2.85101 Alpha virt. eigenvalues -- 2.89339 4.11767 4.27091 4.29064 4.38719 Alpha virt. eigenvalues -- 4.42737 4.53561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092900 0.566399 -0.042782 -0.021185 -0.023206 0.107680 2 C 0.566399 4.723589 0.566686 -0.023206 -0.041578 -0.023411 3 C -0.042782 0.566686 5.092479 0.107680 -0.023411 -0.021181 4 C -0.021185 -0.023206 0.107680 5.092900 0.566399 -0.042782 5 C -0.023206 -0.041578 -0.023411 0.566399 4.723589 0.566686 6 C 0.107680 -0.023411 -0.021181 -0.042782 0.566686 5.092479 7 H 0.364839 -0.025869 0.005209 0.000205 0.000369 -0.007140 8 H -0.054228 0.377108 -0.054244 0.000332 -0.001128 0.000347 9 H 0.000332 -0.001128 0.000347 -0.054228 0.377108 -0.054244 10 H -0.013096 -0.001353 0.001195 -0.008935 -0.035458 0.370466 11 H -0.007217 0.000380 0.000208 0.005211 -0.025859 0.364840 12 H 0.370456 -0.035345 -0.008948 0.001170 -0.001329 -0.013099 13 H 0.005211 -0.025859 0.364840 -0.007217 0.000380 0.000208 14 H -0.008935 -0.035458 0.370466 -0.013096 -0.001353 0.001195 15 H 0.001170 -0.001329 -0.013099 0.370456 -0.035345 -0.008948 16 H 0.000205 0.000369 -0.007140 0.364839 -0.025869 0.005209 7 8 9 10 11 12 1 C 0.364839 -0.054228 0.000332 -0.013096 -0.007217 0.370456 2 C -0.025869 0.377108 -0.001128 -0.001353 0.000380 -0.035345 3 C 0.005209 -0.054244 0.000347 0.001195 0.000208 -0.008948 4 C 0.000205 0.000332 -0.054228 -0.008935 0.005211 0.001170 5 C 0.000369 -0.001128 0.377108 -0.035458 -0.025859 -0.001329 6 C -0.007140 0.000347 -0.054244 0.370466 0.364840 -0.013099 7 H 0.567514 -0.007041 0.000056 0.000865 -0.001470 -0.041540 8 H -0.007041 0.617634 -0.000314 -0.000052 0.000052 0.005745 9 H 0.000056 -0.000314 0.617634 0.005755 -0.007024 -0.000051 10 H 0.000865 -0.000052 0.005755 0.575729 -0.041524 -0.003855 11 H -0.001470 0.000052 -0.007024 -0.041524 0.567479 0.000855 12 H -0.041540 0.005745 -0.000051 -0.003855 0.000855 0.575486 13 H -0.000208 -0.007024 0.000052 -0.000008 -0.000002 -0.000054 14 H -0.000053 0.005755 -0.000052 -0.000175 -0.000008 0.005004 15 H -0.000007 -0.000051 0.005745 0.005004 -0.000054 -0.000172 16 H -0.000001 0.000056 -0.007041 -0.000053 -0.000208 -0.000007 13 14 15 16 1 C 0.005211 -0.008935 0.001170 0.000205 2 C -0.025859 -0.035458 -0.001329 0.000369 3 C 0.364840 0.370466 -0.013099 -0.007140 4 C -0.007217 -0.013096 0.370456 0.364839 5 C 0.000380 -0.001353 -0.035345 -0.025869 6 C 0.000208 0.001195 -0.008948 0.005209 7 H -0.000208 -0.000053 -0.000007 -0.000001 8 H -0.007024 0.005755 -0.000051 0.000056 9 H 0.000052 -0.000052 0.005745 -0.007041 10 H -0.000008 -0.000175 0.005004 -0.000053 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005004 -0.000172 -0.000007 13 H 0.567479 -0.041524 0.000855 -0.001470 14 H -0.041524 0.575729 -0.003855 0.000865 15 H 0.000855 -0.003855 0.575486 -0.041540 16 H -0.001470 0.000865 -0.041540 0.567514 Mulliken atomic charges: 1 1 C -0.338544 2 C -0.019996 3 C -0.338305 4 C -0.338544 5 C -0.019996 6 C -0.338305 7 H 0.144272 8 H 0.117055 9 H 0.117055 10 H 0.145494 11 H 0.144341 12 H 0.145683 13 H 0.144341 14 H 0.145494 15 H 0.145683 16 H 0.144272 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048589 2 C 0.097059 3 C -0.048469 4 C -0.048589 5 C 0.097059 6 C -0.048469 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.080994 2 C -0.121955 3 C 0.081518 4 C 0.080994 5 C -0.121955 6 C 0.081518 7 H -0.008609 8 H 0.004192 9 H 0.004192 10 H -0.013967 11 H -0.008440 12 H -0.013733 13 H -0.008440 14 H -0.013967 15 H -0.013733 16 H -0.008609 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058652 2 C -0.117762 3 C 0.059111 4 C 0.058652 5 C -0.117762 6 C 0.059111 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.5764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0607 Tot= 0.0607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8702 YY= -41.1835 ZZ= -35.6104 XY= 2.7036 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0178 YY= -3.2955 ZZ= 2.2776 XY= 2.7036 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2131 XYY= 0.0000 XXY= 0.0000 XXZ= -1.7395 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3405 XYZ= 0.3901 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.0387 YYYY= -408.5160 ZZZZ= -94.8376 XXXY= 18.1233 XXXZ= 0.0000 YYYX= 27.4670 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.3597 XXZZ= -71.9177 YYZZ= -77.3748 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.4240 N-N= 2.251390145595D+02 E-N=-9.924255190029D+02 KE= 2.321693502535D+02 Symmetry A KE= 1.145313943044D+02 Symmetry B KE= 1.176379559491D+02 Exact polarizability: 79.403 3.215 74.377 0.000 0.000 55.241 Approx polarizability: 137.227 6.039 127.870 0.000 0.000 81.664 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -532.4331 -6.9905 -4.0367 0.0002 0.0003 0.0006 Low frequencies --- 8.4278 138.2905 259.6726 ****** 1 imaginary frequencies (negative Signs) ****** 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 B A A Frequencies -- -532.4327 138.2720 259.6713 Red. masses -- 9.1955 2.2477 6.7965 Frc consts -- 1.5359 0.0253 0.2700 IR Inten -- 0.3346 0.0001 0.2889 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.37 0.01 -0.03 -0.03 0.16 -0.14 0.32 0.01 2 6 -0.05 -0.02 0.00 0.04 0.02 0.00 -0.06 0.13 -0.03 3 6 -0.16 0.40 -0.01 -0.05 0.00 -0.16 -0.16 0.31 0.01 4 6 0.21 -0.37 -0.01 0.03 0.03 0.16 0.14 -0.32 0.01 5 6 -0.05 -0.02 0.00 -0.04 -0.02 0.00 0.06 -0.13 -0.03 6 6 -0.16 0.40 0.01 0.05 0.00 -0.16 0.16 -0.31 0.01 7 1 0.07 -0.19 0.02 0.02 0.06 0.33 -0.10 0.27 0.00 8 1 -0.02 0.00 0.00 0.17 0.08 0.00 -0.09 0.18 -0.01 9 1 -0.02 0.00 0.00 -0.17 -0.08 0.00 0.09 -0.18 -0.01 10 1 0.10 -0.12 0.02 0.25 -0.01 -0.17 0.04 -0.13 0.01 11 1 -0.10 0.17 0.02 -0.05 0.02 -0.33 0.14 -0.24 0.01 12 1 -0.03 0.15 0.02 -0.15 -0.20 0.18 -0.07 0.12 0.01 13 1 -0.10 0.17 -0.02 0.05 -0.02 -0.33 -0.14 0.24 0.01 14 1 0.10 -0.12 -0.02 -0.25 0.01 -0.17 -0.04 0.13 0.01 15 1 -0.03 0.15 -0.02 0.15 0.20 0.18 0.07 -0.12 0.01 16 1 0.07 -0.19 -0.02 -0.02 -0.06 0.33 0.10 -0.27 0.00 4 5 6 A B A Frequencies -- 339.9405 380.1367 399.3755 Red. masses -- 4.5019 2.0883 2.0833 Frc consts -- 0.3065 0.1778 0.1958 IR Inten -- 0.0001 5.6291 0.1593 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.25 0.05 -0.03 0.07 0.09 0.05 -0.02 -0.05 2 6 0.12 0.05 0.00 0.07 -0.14 0.00 -0.07 0.15 0.11 3 6 0.24 -0.12 -0.04 -0.04 0.07 0.09 -0.01 -0.05 -0.05 4 6 -0.06 -0.25 0.05 -0.03 0.07 -0.09 -0.05 0.02 -0.05 5 6 -0.12 -0.05 0.00 0.07 -0.14 0.00 0.07 -0.15 0.11 6 6 -0.24 0.12 -0.04 -0.04 0.07 -0.09 0.01 0.05 -0.05 7 1 0.04 0.28 0.04 -0.01 0.02 0.06 -0.05 0.06 -0.10 8 1 0.16 0.06 0.00 0.23 -0.48 -0.07 -0.22 0.47 0.17 9 1 -0.16 -0.06 0.00 0.23 -0.48 0.07 0.22 -0.47 0.17 10 1 -0.24 0.12 -0.04 -0.09 0.24 -0.09 0.07 0.23 -0.06 11 1 -0.24 0.15 -0.04 -0.01 0.02 -0.06 0.01 -0.07 -0.10 12 1 0.05 0.26 0.05 -0.14 0.22 0.09 0.22 -0.09 -0.06 13 1 0.24 -0.15 -0.04 -0.01 0.02 0.06 -0.01 0.07 -0.10 14 1 0.24 -0.12 -0.04 -0.09 0.24 0.09 -0.07 -0.23 -0.06 15 1 -0.05 -0.26 0.05 -0.14 0.22 -0.09 -0.22 0.09 -0.06 16 1 -0.04 -0.28 0.04 -0.01 0.02 -0.06 0.05 -0.06 -0.10 7 8 9 B A A Frequencies -- 407.3204 436.7605 747.3518 Red. masses -- 1.7358 1.8298 1.4152 Frc consts -- 0.1697 0.2057 0.4657 IR Inten -- 2.5486 0.0467 0.0132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.03 0.07 0.06 -0.02 -0.03 -0.01 0.01 2 6 -0.01 0.02 -0.12 0.04 -0.09 0.09 -0.06 0.12 0.00 3 6 0.08 0.03 0.03 -0.09 -0.01 -0.02 0.03 0.01 0.01 4 6 -0.08 -0.05 -0.03 -0.07 -0.06 -0.02 0.03 0.01 0.01 5 6 -0.01 0.02 0.12 -0.04 0.09 0.09 0.06 -0.12 0.00 6 6 0.08 0.03 -0.03 0.09 0.01 -0.02 -0.03 -0.01 0.01 7 1 0.03 0.04 0.28 -0.03 -0.02 -0.26 0.15 -0.35 -0.13 8 1 -0.03 0.07 -0.11 0.11 -0.24 0.06 0.10 -0.21 -0.06 9 1 -0.03 0.07 0.11 -0.11 0.24 0.06 -0.10 0.21 -0.06 10 1 0.36 0.10 -0.05 0.35 0.06 -0.04 0.16 -0.16 0.01 11 1 -0.05 0.00 -0.28 -0.03 -0.01 -0.26 -0.18 0.33 -0.13 12 1 -0.30 -0.22 0.06 0.26 0.23 -0.04 -0.02 0.23 0.01 13 1 -0.05 0.00 0.28 0.03 0.01 -0.26 0.18 -0.33 -0.13 14 1 0.36 0.10 0.05 -0.35 -0.06 -0.04 -0.16 0.16 0.01 15 1 -0.30 -0.22 -0.06 -0.26 -0.23 -0.04 0.02 -0.23 0.01 16 1 0.03 0.04 -0.28 0.03 0.02 -0.26 -0.15 0.35 -0.13 10 11 12 B B B Frequencies -- 766.8757 786.1397 835.3114 Red. masses -- 1.4573 1.1026 1.1033 Frc consts -- 0.5050 0.4015 0.4535 IR Inten -- 40.3568 2.9779 21.9993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 0.01 0.04 0.02 0.01 0.02 2 6 -0.06 0.11 0.01 0.00 0.00 0.00 -0.04 -0.02 0.00 3 6 0.04 -0.01 0.02 0.00 -0.02 -0.04 0.02 0.01 -0.02 4 6 -0.01 -0.04 -0.02 -0.02 0.01 -0.04 0.02 0.01 -0.02 5 6 -0.06 0.11 -0.01 0.00 0.00 0.00 -0.04 -0.02 0.00 6 6 0.04 -0.01 -0.02 0.00 -0.02 0.04 0.02 0.01 0.02 7 1 0.18 -0.35 -0.06 0.08 -0.31 -0.19 -0.22 0.30 0.00 8 1 0.15 -0.32 -0.08 0.05 0.03 0.00 -0.06 -0.02 0.00 9 1 0.15 -0.32 0.08 0.05 0.03 0.00 -0.06 -0.02 0.00 10 1 -0.07 0.11 -0.02 0.28 -0.16 0.03 0.21 -0.26 0.02 11 1 0.16 -0.36 0.06 -0.20 0.26 -0.20 0.09 -0.35 0.00 12 1 -0.04 0.15 0.02 0.05 0.32 0.02 -0.08 0.33 0.02 13 1 0.16 -0.36 -0.06 -0.20 0.26 0.20 0.09 -0.35 0.00 14 1 -0.07 0.11 0.02 0.28 -0.16 -0.03 0.21 -0.26 -0.02 15 1 -0.04 0.15 -0.02 0.05 0.32 -0.02 -0.08 0.33 -0.02 16 1 0.18 -0.35 0.06 0.08 -0.31 0.19 -0.22 0.30 0.00 13 14 15 A A A Frequencies -- 866.6939 960.9738 981.4075 Red. masses -- 1.1907 1.0622 1.2518 Frc consts -- 0.5270 0.5779 0.7104 IR Inten -- 0.0000 0.0001 2.4757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.01 -0.01 0.03 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.07 0.01 3 6 -0.02 -0.02 -0.06 -0.02 0.00 -0.03 0.00 -0.05 -0.01 4 6 0.02 0.01 0.06 0.01 0.01 0.03 -0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.07 0.01 6 6 0.02 0.02 -0.06 0.02 0.00 -0.03 0.00 0.05 -0.01 7 1 0.05 -0.31 -0.17 -0.24 0.11 -0.16 -0.17 0.31 0.08 8 1 0.10 0.05 0.00 0.20 0.10 0.00 0.13 -0.27 -0.06 9 1 -0.10 -0.05 0.00 -0.20 -0.10 0.00 -0.13 0.27 -0.06 10 1 -0.27 0.19 -0.05 -0.16 -0.31 -0.01 0.09 -0.25 0.00 11 1 0.21 -0.24 0.17 0.06 0.27 0.16 0.14 -0.31 0.08 12 1 0.02 0.33 0.04 0.35 -0.08 0.01 -0.14 0.23 0.00 13 1 -0.21 0.24 0.17 -0.06 -0.27 0.16 -0.14 0.31 0.08 14 1 0.27 -0.19 -0.05 0.16 0.31 -0.01 -0.09 0.25 0.00 15 1 -0.02 -0.33 0.04 -0.35 0.08 0.01 0.14 -0.23 0.00 16 1 -0.05 0.31 -0.17 0.24 -0.11 -0.16 0.17 -0.31 0.08 16 17 18 B B A Frequencies -- 990.9827 1013.1107 1022.5615 Red. masses -- 1.0815 1.3798 1.2385 Frc consts -- 0.6257 0.8344 0.7630 IR Inten -- 0.1125 0.5079 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.08 0.01 -0.04 0.06 0.00 2 6 0.00 0.00 0.00 0.02 -0.05 -0.04 -0.01 -0.01 0.00 3 6 -0.02 0.00 -0.03 -0.07 0.04 0.01 0.02 -0.07 0.00 4 6 -0.01 -0.02 -0.03 0.01 0.08 -0.01 0.04 -0.06 0.00 5 6 0.00 0.00 0.00 0.02 -0.05 0.04 0.01 0.01 0.00 6 6 -0.02 0.00 0.03 -0.07 0.04 -0.01 -0.02 0.07 0.00 7 1 -0.22 0.07 -0.16 0.29 -0.27 0.02 0.20 -0.26 -0.03 8 1 0.25 0.12 0.00 -0.10 0.20 0.01 0.00 -0.01 0.00 9 1 0.25 0.12 0.00 -0.10 0.20 -0.01 0.00 0.01 0.00 10 1 0.13 0.33 0.01 0.09 -0.22 -0.01 0.15 -0.34 0.01 11 1 -0.08 -0.22 -0.16 0.03 -0.40 -0.02 0.08 -0.32 0.03 12 1 0.35 -0.11 0.01 0.11 -0.21 0.01 0.17 -0.32 -0.01 13 1 -0.08 -0.22 0.16 0.03 -0.40 0.02 -0.08 0.32 0.03 14 1 0.13 0.33 -0.01 0.09 -0.22 0.01 -0.15 0.34 0.01 15 1 0.35 -0.11 -0.01 0.11 -0.21 -0.01 -0.17 0.32 -0.01 16 1 -0.22 0.07 0.16 0.29 -0.27 -0.02 -0.20 0.26 -0.03 19 20 21 A B A Frequencies -- 1037.9197 1039.4883 1079.6936 Red. masses -- 1.4051 1.4045 1.3588 Frc consts -- 0.8918 0.8941 0.9332 IR Inten -- 0.1210 42.2285 0.0492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.02 -0.07 -0.03 0.03 -0.08 -0.02 -0.01 2 6 0.02 -0.04 0.00 0.02 -0.05 -0.01 -0.01 0.02 0.05 3 6 0.08 0.03 0.01 0.07 0.04 0.03 0.07 0.05 -0.01 4 6 0.07 0.05 0.02 -0.07 -0.03 -0.03 0.08 0.02 -0.01 5 6 -0.02 0.04 0.00 0.02 -0.05 0.01 0.01 -0.02 0.05 6 6 -0.08 -0.03 0.01 0.07 0.04 -0.03 -0.07 -0.05 -0.01 7 1 -0.27 0.01 -0.20 -0.11 -0.19 -0.20 -0.20 0.04 -0.10 8 1 -0.14 0.29 0.07 -0.19 0.39 0.09 0.18 -0.37 -0.03 9 1 0.14 -0.29 0.07 -0.19 0.39 -0.09 -0.18 0.37 -0.03 10 1 0.18 -0.20 0.00 -0.16 0.17 -0.01 -0.11 0.30 -0.03 11 1 -0.16 -0.22 -0.21 0.22 -0.03 0.20 -0.09 -0.18 -0.10 12 1 -0.04 0.26 0.00 -0.03 0.22 0.01 0.17 -0.27 -0.03 13 1 0.16 0.22 -0.21 0.22 -0.03 -0.20 0.09 0.18 -0.10 14 1 -0.18 0.20 0.00 -0.16 0.17 0.01 0.11 -0.30 -0.03 15 1 0.04 -0.26 0.00 -0.03 0.22 -0.01 -0.17 0.27 -0.03 16 1 0.27 -0.01 -0.20 -0.11 -0.19 0.20 0.20 -0.04 -0.10 22 23 24 B B B Frequencies -- 1080.5193 1284.7634 1288.6776 Red. masses -- 1.3405 1.3780 2.1775 Frc consts -- 0.9221 1.3401 2.1306 IR Inten -- 6.7258 0.8858 0.2329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 -0.04 -0.03 -0.05 0.05 -0.01 0.09 2 6 0.00 0.00 0.01 0.08 0.04 0.00 -0.02 0.04 -0.17 3 6 0.05 0.07 0.00 -0.04 -0.01 0.05 -0.02 -0.05 0.09 4 6 -0.09 0.00 0.00 -0.04 -0.03 0.05 0.05 -0.01 -0.09 5 6 0.00 0.00 -0.01 0.08 0.04 0.00 -0.02 0.04 0.17 6 6 0.05 0.07 0.00 -0.04 -0.01 -0.05 -0.02 -0.05 -0.09 7 1 -0.19 -0.03 -0.16 -0.08 0.02 -0.06 -0.08 0.10 0.01 8 1 0.12 -0.25 -0.03 0.50 0.24 0.00 -0.01 0.06 -0.18 9 1 0.12 -0.25 0.03 0.50 0.24 0.00 -0.01 0.06 0.18 10 1 0.08 -0.37 0.02 -0.11 -0.25 -0.04 -0.37 -0.23 -0.07 11 1 0.14 0.13 0.16 -0.03 -0.08 -0.06 -0.03 0.12 -0.02 12 1 0.24 -0.29 -0.02 -0.27 0.07 -0.05 0.40 0.15 0.06 13 1 0.14 0.13 -0.16 -0.03 -0.08 0.06 -0.03 0.12 0.02 14 1 0.08 -0.37 -0.02 -0.11 -0.25 0.04 -0.37 -0.23 0.07 15 1 0.24 -0.29 0.02 -0.27 0.07 0.05 0.40 0.15 -0.06 16 1 -0.19 -0.03 0.16 -0.08 0.02 0.06 -0.08 0.10 -0.01 25 26 27 A A B Frequencies -- 1294.7304 1303.9900 1447.6506 Red. masses -- 2.0142 1.2591 1.3231 Frc consts -- 1.9893 1.2614 1.6337 IR Inten -- 0.5564 0.0000 4.0125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.09 -0.04 0.00 -0.05 0.00 -0.01 0.03 2 6 0.02 -0.03 0.17 0.05 0.02 0.00 0.10 0.05 0.00 3 6 0.01 0.03 -0.09 -0.02 -0.03 0.05 -0.01 0.01 -0.03 4 6 0.03 -0.01 -0.09 0.04 0.00 -0.05 0.00 -0.01 -0.03 5 6 -0.02 0.03 0.17 -0.05 -0.02 0.00 0.10 0.05 0.00 6 6 -0.01 -0.03 -0.09 0.02 0.03 0.05 -0.01 0.01 0.03 7 1 0.08 -0.06 0.02 -0.02 -0.03 -0.05 -0.21 -0.03 -0.27 8 1 0.02 -0.03 0.17 0.57 0.28 0.00 -0.37 -0.18 0.00 9 1 -0.02 0.03 0.17 -0.57 -0.28 0.00 -0.37 -0.18 0.00 10 1 -0.30 -0.32 -0.06 0.16 0.12 0.05 -0.19 -0.06 0.03 11 1 0.00 0.10 0.02 0.03 0.00 0.05 -0.15 -0.14 -0.27 12 1 -0.44 -0.04 -0.06 -0.19 -0.05 -0.05 -0.17 -0.11 0.03 13 1 0.00 -0.10 0.02 -0.03 0.00 0.05 -0.15 -0.14 0.27 14 1 0.30 0.32 -0.06 -0.16 -0.12 0.05 -0.19 -0.06 -0.03 15 1 0.44 0.04 -0.06 0.19 0.05 -0.05 -0.17 -0.11 -0.03 16 1 -0.08 0.06 0.02 0.02 0.03 -0.05 -0.21 -0.03 0.27 28 29 30 A B A Frequencies -- 1459.7604 1544.1897 1557.5288 Red. masses -- 1.1894 1.3361 1.2919 Frc consts -- 1.4932 1.8771 1.8464 IR Inten -- 0.0001 0.3382 5.4831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.07 -0.02 -0.04 -0.06 -0.02 -0.04 2 6 -0.07 -0.04 0.00 0.01 -0.02 0.03 0.01 -0.02 0.03 3 6 -0.01 0.00 0.02 0.06 0.04 -0.04 0.05 0.03 -0.04 4 6 0.01 0.01 -0.02 -0.07 -0.02 0.04 0.06 0.02 -0.04 5 6 0.07 0.04 0.00 0.01 -0.02 -0.03 -0.01 0.02 0.03 6 6 0.01 0.00 0.02 0.06 0.04 0.04 -0.05 -0.03 -0.04 7 1 0.19 0.06 0.31 0.15 0.04 0.34 0.15 0.05 0.33 8 1 0.22 0.10 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 -0.22 -0.10 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 -0.27 -0.07 0.03 -0.30 -0.09 0.07 0.31 0.07 -0.06 11 1 -0.16 -0.11 -0.31 -0.12 -0.09 -0.33 0.13 0.08 0.33 12 1 0.23 0.17 -0.03 0.26 0.18 -0.07 0.25 0.20 -0.07 13 1 0.16 0.11 -0.31 -0.12 -0.09 0.33 -0.13 -0.08 0.33 14 1 0.27 0.07 0.03 -0.30 -0.09 -0.07 -0.31 -0.07 -0.06 15 1 -0.23 -0.17 -0.03 0.26 0.18 0.07 -0.25 -0.20 -0.07 16 1 -0.19 -0.06 0.31 0.15 0.04 -0.34 -0.15 -0.05 0.33 31 32 33 B A B Frequencies -- 1575.2284 1638.8653 3134.6537 Red. masses -- 1.8725 3.4603 1.0845 Frc consts -- 2.7375 5.4759 6.2787 IR Inten -- 0.2006 0.0000 8.7180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 -0.03 0.14 0.04 0.04 0.01 0.01 0.00 2 6 0.13 0.06 0.00 -0.23 -0.11 0.00 0.00 -0.01 0.06 3 6 -0.09 -0.03 0.03 0.12 0.08 -0.04 -0.01 0.00 0.00 4 6 -0.08 -0.05 0.03 -0.14 -0.04 0.04 0.01 0.01 0.00 5 6 0.13 0.06 0.00 0.23 0.11 0.00 0.00 -0.01 -0.06 6 6 -0.09 -0.03 -0.03 -0.12 -0.08 -0.04 -0.01 0.00 0.00 7 1 0.03 0.07 0.25 0.01 0.00 -0.20 -0.08 -0.06 0.06 8 1 -0.24 -0.12 0.00 0.32 0.15 0.00 -0.05 0.11 -0.67 9 1 -0.24 -0.12 0.00 -0.32 -0.15 0.00 -0.05 0.11 0.67 10 1 0.34 0.06 -0.06 0.27 0.11 -0.08 0.00 0.00 0.02 11 1 0.07 -0.02 0.26 -0.01 -0.01 0.20 0.10 0.02 -0.06 12 1 0.25 0.23 -0.06 -0.25 -0.14 0.09 0.00 0.00 -0.03 13 1 0.07 -0.02 -0.26 0.01 0.01 0.20 0.10 0.02 0.06 14 1 0.34 0.06 0.06 -0.27 -0.11 -0.08 0.00 0.00 -0.02 15 1 0.25 0.23 0.06 0.25 0.14 0.09 0.00 0.00 0.03 16 1 0.03 0.07 -0.25 -0.01 0.00 -0.20 -0.08 -0.06 -0.06 34 35 36 A A B Frequencies -- 3138.1711 3148.3264 3152.4129 Red. masses -- 1.0856 1.0582 1.0613 Frc consts -- 6.2993 6.1799 6.2143 IR Inten -- 33.3149 0.0012 10.5912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.02 0.02 0.01 0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 0.03 0.01 -0.02 -0.02 -0.01 0.02 4 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.02 0.01 -0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.02 -0.01 -0.02 7 1 0.07 0.06 -0.05 -0.21 -0.17 0.16 -0.20 -0.16 0.15 8 1 0.05 -0.11 0.68 0.00 0.00 0.00 0.01 -0.02 0.12 9 1 -0.05 0.11 0.68 0.00 0.00 0.00 0.01 -0.02 -0.12 10 1 0.00 0.00 0.01 0.02 0.01 0.39 0.02 0.02 0.39 11 1 0.09 0.02 -0.05 0.27 0.06 -0.16 0.25 0.06 -0.15 12 1 0.00 0.00 0.01 -0.02 -0.01 -0.39 -0.03 -0.01 -0.39 13 1 -0.09 -0.02 -0.05 -0.27 -0.06 -0.16 0.25 0.06 0.15 14 1 0.00 0.00 0.01 -0.02 -0.01 0.39 0.02 0.02 -0.39 15 1 0.00 0.00 0.01 0.02 0.01 -0.39 -0.03 -0.01 0.39 16 1 -0.07 -0.06 -0.05 0.21 0.17 0.16 -0.20 -0.16 -0.15 37 38 39 B A A Frequencies -- 3157.5382 3163.2556 3226.6979 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1987 6.2470 6.8495 IR Inten -- 31.4883 5.2145 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.02 -0.02 -0.02 -0.02 -0.02 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 0.01 -0.02 0.03 0.01 -0.02 -0.03 -0.01 -0.04 4 6 0.02 0.02 -0.02 0.02 0.02 -0.02 0.02 0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 0.01 0.02 -0.03 -0.01 -0.02 0.03 0.01 -0.04 7 1 -0.23 -0.18 0.17 0.23 0.18 -0.17 0.27 0.21 -0.19 8 1 0.00 0.00 0.00 -0.01 0.02 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 -0.02 -0.10 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.37 0.01 0.02 0.36 0.02 0.01 0.31 11 1 -0.29 -0.06 0.17 0.28 0.06 -0.17 -0.33 -0.08 0.18 12 1 -0.02 -0.01 -0.37 0.02 0.00 0.36 -0.02 -0.01 -0.31 13 1 -0.29 -0.06 -0.17 -0.28 -0.06 -0.17 0.33 0.08 0.18 14 1 -0.02 -0.01 0.37 -0.01 -0.02 0.36 -0.02 -0.01 0.31 15 1 -0.02 -0.01 0.37 -0.02 0.00 0.36 0.02 0.01 -0.31 16 1 -0.23 -0.18 -0.17 -0.23 -0.18 -0.17 -0.27 -0.21 -0.19 40 41 42 B B A Frequencies -- 3227.8368 3237.7582 3241.5816 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8485 6.8857 6.8988 IR Inten -- 1.1693 14.5497 48.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 0.02 0.02 -0.04 -0.02 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 -0.01 -0.04 0.02 0.01 0.04 0.02 0.01 0.04 4 6 0.02 0.02 0.04 0.02 0.02 0.04 0.02 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 -0.01 0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 7 1 -0.26 -0.21 0.18 -0.25 -0.20 0.17 0.24 0.19 -0.17 8 1 0.01 -0.02 0.10 0.00 0.00 0.00 -0.01 0.01 -0.10 9 1 0.01 -0.02 -0.10 0.00 0.00 0.00 0.01 -0.01 -0.10 10 1 -0.02 -0.01 -0.31 0.02 0.01 0.34 -0.02 -0.02 -0.34 11 1 0.33 0.07 -0.18 -0.32 -0.07 0.17 0.30 0.07 -0.17 12 1 0.03 0.01 0.31 0.03 0.01 0.34 -0.03 -0.01 -0.34 13 1 0.33 0.07 0.18 -0.32 -0.07 -0.17 -0.30 -0.07 -0.17 14 1 -0.02 -0.01 0.31 0.02 0.01 -0.34 0.02 0.02 -0.34 15 1 0.03 0.01 -0.31 0.03 0.01 -0.34 0.03 0.01 -0.34 16 1 -0.26 -0.21 -0.18 -0.25 -0.20 -0.17 -0.24 -0.19 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 406.27661 506.03300 791.50290 X -0.43147 0.90213 0.00000 Y 0.90213 0.43147 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21319 0.17116 0.10943 Rotational constants (GHZ): 4.44215 3.56645 2.28014 1 imaginary frequencies ignored. Zero-point vibrational energy 369610.9 (Joules/Mol) 88.33913 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 198.94 373.61 489.10 546.93 574.61 (Kelvin) 586.04 628.40 1075.27 1103.36 1131.08 1201.83 1246.98 1382.63 1412.02 1425.80 1457.64 1471.24 1493.33 1495.59 1553.44 1554.62 1848.49 1854.12 1862.83 1876.15 2082.84 2100.27 2221.74 2240.93 2266.40 2357.96 4510.06 4515.12 4529.73 4535.61 4542.99 4551.21 4642.49 4644.13 4658.41 4663.91 Zero-point correction= 0.140777 (Hartree/Particle) Thermal correction to Energy= 0.147111 Thermal correction to Enthalpy= 0.148055 Thermal correction to Gibbs Free Energy= 0.112029 Sum of electronic and zero-point Energies= -234.402302 Sum of electronic and thermal Energies= -234.395968 Sum of electronic and thermal Enthalpies= -234.395024 Sum of electronic and thermal Free Energies= -234.431050 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.314 24.514 75.823 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.212 Vibrational 90.536 18.552 11.482 Vibration 1 0.614 1.915 2.828 Vibration 2 0.668 1.746 1.664 Vibration 3 0.720 1.596 1.212 Vibration 4 0.750 1.513 1.039 Vibration 5 0.765 1.471 0.965 Vibration 6 0.772 1.454 0.936 Vibration 7 0.797 1.390 0.837 Q Log10(Q) Ln(Q) Total Bot 0.295258D-51 -51.529798 -118.651746 Total V=0 0.167170D+14 13.223159 30.447449 Vib (Bot) 0.139914D-63 -63.854139 -147.029588 Vib (Bot) 1 0.147123D+01 0.167681 0.386099 Vib (Bot) 2 0.748112D+00 -0.126034 -0.290203 Vib (Bot) 3 0.546249D+00 -0.262610 -0.604681 Vib (Bot) 4 0.475588D+00 -0.322769 -0.743204 Vib (Bot) 5 0.446492D+00 -0.350187 -0.806335 Vib (Bot) 6 0.435225D+00 -0.361286 -0.831891 Vib (Bot) 7 0.396822D+00 -0.401405 -0.924268 Vib (V=0) 0.792171D+01 0.898819 2.069607 Vib (V=0) 1 0.205387D+01 0.312573 0.719727 Vib (V=0) 2 0.139982D+01 0.146071 0.336342 Vib (V=0) 3 0.124053D+01 0.093608 0.215540 Vib (V=0) 4 0.119006D+01 0.075569 0.174004 Vib (V=0) 5 0.117034D+01 0.068312 0.157294 Vib (V=0) 6 0.116289D+01 0.065538 0.150907 Vib (V=0) 7 0.113833D+01 0.056269 0.129564 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.722010D+05 4.858543 11.187209 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015439 0.000002640 0.000032358 2 6 0.000025286 -0.000005944 -0.000017295 3 6 -0.000020672 0.000000135 -0.000000222 4 6 -0.000021720 -0.000026011 -0.000012003 5 6 0.000011304 0.000028957 -0.000002748 6 6 -0.000003467 -0.000015317 0.000013445 7 1 0.000002535 0.000005458 -0.000004823 8 1 -0.000001581 -0.000021515 0.000008572 9 1 -0.000021783 0.000006820 0.000004226 10 1 -0.000000609 0.000009357 -0.000013202 11 1 -0.000004039 0.000005371 -0.000005009 12 1 0.000008307 0.000010991 -0.000004260 13 1 0.000006496 -0.000003825 0.000003663 14 1 0.000015362 -0.000000078 0.000005120 15 1 0.000012397 0.000002031 -0.000007082 16 1 0.000007621 0.000000929 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032358 RMS 0.000012637 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000023( 1) 3 C 2 -0.000017( 2) 1 -0.000099( 16) 4 C 3 -0.000014( 3) 2 -0.000217( 17) 1 0.000067( 30) 0 5 C 4 -0.000007( 4) 3 -0.000127( 18) 2 0.000039( 31) 0 6 C 5 0.000006( 5) 4 0.000003( 19) 3 -0.000014( 32) 0 7 H 1 0.000000( 6) 2 0.000012( 20) 3 0.000009( 33) 0 8 H 2 0.000012( 7) 1 0.000007( 21) 6 0.000036( 34) 0 9 H 5 0.000012( 8) 4 0.000007( 22) 3 0.000036( 35) 0 10 H 6 0.000010( 9) 5 0.000025( 23) 4 -0.000004( 36) 0 11 H 6 0.000004( 10) 5 0.000013( 24) 4 0.000007( 37) 0 12 H 1 0.000013( 11) 2 -0.000005( 25) 3 -0.000008( 38) 0 13 H 3 0.000004( 12) 2 0.000013( 26) 1 0.000007( 39) 0 14 H 3 0.000010( 13) 2 0.000025( 27) 1 -0.000004( 40) 0 15 H 4 0.000013( 14) 3 0.000010( 28) 2 -0.000003( 41) 0 16 H 4 0.000000( 15) 3 0.000005( 29) 2 -0.000015( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000217150 RMS 0.000045344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14793 0.00984 0.01544 0.03082 0.04817 Eigenvalues --- 0.05585 0.06296 0.06936 0.09086 0.09544 Eigenvalues --- 0.11582 0.12660 0.13051 0.13135 0.14850 Eigenvalues --- 0.17071 0.17433 0.23723 0.29084 0.29603 Eigenvalues --- 0.30020 0.31241 0.31673 0.33921 0.34653 Eigenvalues --- 0.35193 0.35673 0.35741 0.36074 0.36893 Eigenvalues --- 0.36932 0.37024 0.37291 0.38208 0.39476 Eigenvalues --- 0.40441 0.44303 0.49421 0.54496 0.73018 Eigenvalues --- 1.20543 1.39310 Eigenvalue 1 is -1.48D-01 should be greater than 0.000000 Eigenvector: B3 D9 D7 A3 A2 1 0.51206 -0.34790 0.34540 -0.26826 -0.21089 B5 B1 D1 B4 D8 1 0.20981 0.20911 0.19127 -0.18514 -0.18475 Angle between quadratic step and forces= 65.09 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.63295 -0.00002 0.00000 0.00011 0.00011 2.63306 B2 2.63275 -0.00002 0.00000 -0.00013 -0.00013 2.63263 B3 4.17080 -0.00001 0.00000 0.00039 0.00039 4.17118 B4 2.63295 -0.00001 0.00000 -0.00020 -0.00020 2.63276 B5 2.63275 0.00001 0.00000 0.00013 0.00013 2.63288 B6 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 B7 2.06187 0.00001 0.00000 0.00002 0.00002 2.06190 B8 2.06187 0.00001 0.00000 0.00004 0.00004 2.06191 B9 2.05382 0.00001 0.00000 0.00003 0.00003 2.05384 B10 2.05407 0.00000 0.00000 0.00001 0.00001 2.05408 B11 2.05378 0.00001 0.00000 0.00005 0.00005 2.05382 B12 2.05407 0.00000 0.00000 0.00001 0.00001 2.05408 B13 2.05382 0.00001 0.00000 0.00003 0.00003 2.05384 B14 2.05378 0.00001 0.00000 0.00005 0.00005 2.05383 B15 2.05408 0.00000 0.00000 0.00000 0.00000 2.05407 A1 2.13393 -0.00010 0.00000 -0.00031 -0.00031 2.13362 A2 1.80631 -0.00022 0.00000 -0.00047 -0.00047 1.80584 A3 1.80598 -0.00013 0.00000 -0.00032 -0.00032 1.80565 A4 2.13393 0.00000 0.00000 -0.00002 -0.00002 2.13391 A5 2.08955 0.00001 0.00000 0.00008 0.00008 2.08963 A6 2.04482 0.00001 0.00000 0.00015 0.00015 2.04498 A7 2.04482 0.00001 0.00000 0.00001 0.00001 2.04484 A8 2.07558 0.00003 0.00000 0.00012 0.00012 2.07570 A9 2.08995 0.00001 0.00000 0.00001 0.00001 2.08996 A10 2.07621 -0.00001 0.00000 -0.00021 -0.00021 2.07600 A11 2.08995 0.00001 0.00000 0.00009 0.00009 2.09004 A12 2.07558 0.00003 0.00000 0.00016 0.00016 2.07574 A13 1.57869 0.00001 0.00000 0.00030 0.00030 1.57899 A14 1.78002 0.00001 0.00000 -0.00021 -0.00021 1.77981 D1 -1.12381 0.00007 0.00000 0.00019 0.00019 -1.12362 D2 0.00611 0.00004 0.00000 -0.00047 -0.00047 0.00564 D3 1.11776 -0.00001 0.00000 0.00052 0.00052 1.11828 D4 3.08131 0.00001 0.00000 0.00061 0.00061 3.08192 D5 -1.64852 0.00004 0.00000 0.00103 0.00103 -1.64749 D6 -1.64852 0.00004 0.00000 0.00097 0.00097 -1.64755 D7 0.59114 0.00000 0.00000 0.00016 0.00016 0.59130 D8 -3.08564 0.00001 0.00000 0.00020 0.00020 -3.08544 D9 -0.59539 -0.00001 0.00000 0.00011 0.00011 -0.59528 D10 -3.08564 0.00001 0.00000 0.00030 0.00030 -3.08534 D11 0.59114 0.00000 0.00000 -0.00011 -0.00011 0.59103 D12 2.10025 0.00000 0.00000 -0.00045 -0.00045 2.09981 D13 -2.17372 -0.00001 0.00000 -0.00040 -0.00040 -2.17413 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001034 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-1.941205D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3933 -DE/DX = 0.0 ! ! B2 1.3932 -DE/DX = 0.0 ! ! B3 2.2071 -DE/DX = 0.0 ! ! B4 1.3933 -DE/DX = 0.0 ! ! B5 1.3932 -DE/DX = 0.0 ! ! B6 1.087 -DE/DX = 0.0 ! ! B7 1.0911 -DE/DX = 0.0 ! ! B8 1.0911 -DE/DX = 0.0 ! ! B9 1.0868 -DE/DX = 0.0 ! ! B10 1.087 -DE/DX = 0.0 ! ! B11 1.0868 -DE/DX = 0.0 ! ! B12 1.087 -DE/DX = 0.0 ! ! B13 1.0868 -DE/DX = 0.0 ! ! B14 1.0868 -DE/DX = 0.0 ! ! B15 1.087 -DE/DX = 0.0 ! ! A1 122.2652 -DE/DX = -0.0001 ! ! A2 103.4937 -DE/DX = -0.0002 ! ! A3 103.475 -DE/DX = -0.0001 ! ! A4 122.2652 -DE/DX = 0.0 ! ! A5 119.7224 -DE/DX = 0.0 ! ! A6 117.1598 -DE/DX = 0.0 ! ! A7 117.1598 -DE/DX = 0.0 ! ! A8 118.9218 -DE/DX = 0.0 ! ! A9 119.7451 -DE/DX = 0.0 ! ! A10 118.9581 -DE/DX = 0.0 ! ! A11 119.7451 -DE/DX = 0.0 ! ! A12 118.9218 -DE/DX = 0.0 ! ! A13 90.4523 -DE/DX = 0.0 ! ! A14 101.9878 -DE/DX = 0.0 ! ! D1 -64.3894 -DE/DX = 0.0001 ! ! D2 0.3501 -DE/DX = 0.0 ! ! D3 64.0428 -DE/DX = 0.0 ! ! D4 176.5461 -DE/DX = 0.0 ! ! D5 -94.4534 -DE/DX = 0.0 ! ! D6 -94.4534 -DE/DX = 0.0 ! ! D7 33.8699 -DE/DX = 0.0 ! ! D8 -176.7944 -DE/DX = 0.0 ! ! D9 -34.1132 -DE/DX = 0.0 ! ! D10 -176.7944 -DE/DX = 0.0 ! ! D11 33.8699 -DE/DX = 0.0 ! ! D12 120.3357 -DE/DX = 0.0 ! ! D13 -124.5452 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\13-Dec-2010 \1\\# freq b3lyp/6-31g(d) geom=connectivity\\Modified Boat TS Frequenc y Analysis\\0,1\C\C,1,B1\C,2,B2,1,A1\C,3,B3,2,A2,1,D1,0\C,4,B4,3,A3,2, D2,0\C,5,B5,4,A4,3,D3,0\H,1,B6,2,A5,3,D4,0\H,2,B7,1,A6,6,D5,0\H,5,B8,4 ,A7,3,D6,0\H,6,B9,5,A8,4,D7,0\H,6,B10,5,A9,4,D8,0\H,1,B11,2,A10,3,D9,0 \H,3,B12,2,A11,1,D10,0\H,3,B13,2,A12,1,D11,0\H,4,B14,3,A13,2,D12,0\H,4 ,B15,3,A14,2,D13,0\\B1=1.39329889\B2=1.3931934\B3=2.20708995\B4=1.3932 9889\B5=1.3931934\B6=1.08697174\B7=1.0910958\B8=1.0910958\B9=1.0868333 1\B10=1.08696593\B11=1.08681204\B12=1.08696593\B13=1.08683331\B14=1.08 681204\B15=1.08697174\A1=122.26522116\A2=103.49373759\A3=103.47495639\ A4=122.26522116\A5=119.72240724\A6=117.15982645\A7=117.15982645\A8=118 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 13 13:00:27 2010.