Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101036/Gau-6984.inp" -scrdir="/home/scan-user-1/run/101036/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6985. 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. 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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: ES64L-G09RevD.01 24-Apr-2013 20-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8129366.cx1b/rwf ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 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; ------------------ Pyridine Frequency ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.19024 0.66693 C 0. 1.21171 -0.71675 C 0. 0. -1.41546 C 0. -1.21171 -0.71675 C 0. -1.19024 0.66693 H 0. 0. 2.32595 H 0. 2.07942 1.2856 H 0. 2.16344 -1.23469 H 0. 0. -2.5007 H 0. -2.16344 -1.23469 H 0. -2.07942 1.2856 N 0. 0. 1.30908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 1.190240 0.666927 2 6 0 0.000000 1.211713 -0.716747 3 6 0 0.000000 0.000000 -1.415461 4 6 0 0.000000 -1.211713 -0.716747 5 6 0 0.000000 -1.190240 0.666927 6 1 0 0.000000 0.000000 2.325951 7 1 0 0.000000 2.079421 1.285605 8 1 0 0.000000 2.163436 -1.234691 9 1 0 0.000000 0.000000 -2.500703 10 1 0 0.000000 -2.163436 -1.234691 11 1 0 0.000000 -2.079421 1.285605 12 7 0 0.000000 0.000000 1.309076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383841 0.000000 3 C 2.398544 1.398731 0.000000 4 C 2.771991 2.423426 1.398731 0.000000 5 C 2.380480 2.771991 2.398544 1.383841 0.000000 6 H 2.041821 3.275097 3.741412 3.275097 2.041821 7 H 1.083238 2.182276 3.408775 3.852399 3.327679 8 H 2.136179 1.083532 2.170975 3.414659 3.855294 9 H 3.383866 2.156559 1.085242 2.156559 3.383866 10 H 3.855294 3.414659 2.170975 1.083532 2.136179 11 H 3.327679 3.852399 3.408775 2.182276 1.083238 12 N 1.352415 2.360552 2.724537 2.360552 1.352415 6 7 8 9 10 6 H 0.000000 7 H 2.325148 0.000000 8 H 4.166369 2.521696 0.000000 9 H 4.826654 4.319736 2.506640 0.000000 10 H 4.166369 4.934950 4.326872 2.506640 0.000000 11 H 2.325148 4.158842 4.934950 4.319736 2.521696 12 N 1.016875 2.079553 3.339342 3.809779 3.339342 11 12 11 H 0.000000 12 N 2.079553 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.190240 0.666927 2 6 0 0.000000 1.211713 -0.716747 3 6 0 0.000000 0.000000 -1.415461 4 6 0 0.000000 -1.211713 -0.716747 5 6 0 0.000000 -1.190240 0.666927 6 1 0 0.000000 0.000000 2.325951 7 1 0 0.000000 2.079421 1.285605 8 1 0 0.000000 2.163436 -1.234691 9 1 0 0.000000 0.000000 -2.500703 10 1 0 0.000000 -2.163436 -1.234691 11 1 0 0.000000 -2.079421 1.285605 12 7 0 0.000000 0.000000 1.309076 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831701 5.6655225 2.8618709 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9885587658 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.11D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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 symmetry-blocked form, NReq=33414493. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.70D-15 3.70D-09 XBig12= 8.12D+01 6.78D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.70D-15 3.70D-09 XBig12= 1.86D+01 1.24D+00. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 2.72D-01 1.02D-01. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 1.44D-03 6.30D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 3.90D-06 2.86D-04. 22 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 3.39D-09 7.62D-06. 3 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 2.93D-12 2.47D-07. 1 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 1.70D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 161 with 27 vectors. Isotropic polarizability for W= 0.000000 49.06 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21400 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65085 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34488 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16470 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20810 2.22523 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39822 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61734 2.83153 2.85811 Alpha virt. eigenvalues -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94836 Alpha virt. eigenvalues -- 3.98238 4.13668 4.22311 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712185 0.544370 -0.034422 -0.035865 -0.053537 -0.027770 2 C 0.544370 4.781446 0.514059 -0.018861 -0.035865 0.003909 3 C -0.034422 0.514059 4.757779 0.514059 -0.034422 -0.000051 4 C -0.035865 -0.018861 0.514059 4.781446 0.544370 0.003909 5 C -0.053537 -0.035865 -0.034422 0.544370 4.712185 -0.027770 6 H -0.027770 0.003909 -0.000051 0.003909 -0.027770 0.358365 7 H 0.382042 -0.024918 0.003233 0.000146 0.003086 -0.004808 8 H -0.034452 0.384663 -0.026777 0.003884 0.000292 -0.000105 9 H 0.004486 -0.034069 0.381148 -0.034069 0.004486 0.000013 10 H 0.000292 0.003884 -0.026777 0.384663 -0.034452 -0.000105 11 H 0.003086 0.000146 0.003233 -0.024918 0.382042 -0.004808 12 N 0.360818 -0.013200 -0.042681 -0.013200 0.360818 0.357177 7 8 9 10 11 12 1 C 0.382042 -0.034452 0.004486 0.000292 0.003086 0.360818 2 C -0.024918 0.384663 -0.034069 0.003884 0.000146 -0.013200 3 C 0.003233 -0.026777 0.381148 -0.026777 0.003233 -0.042681 4 C 0.000146 0.003884 -0.034069 0.384663 -0.024918 -0.013200 5 C 0.003086 0.000292 0.004486 -0.034452 0.382042 0.360818 6 H -0.004808 -0.000105 0.000013 -0.000105 -0.004808 0.357177 7 H 0.473724 -0.003077 -0.000107 0.000009 -0.000135 -0.040620 8 H -0.003077 0.487327 -0.004567 -0.000109 0.000009 0.003384 9 H -0.000107 -0.004567 0.496743 -0.004567 -0.000107 -0.000012 10 H 0.000009 -0.000109 -0.004567 0.487327 -0.003077 0.003384 11 H -0.000135 0.000009 -0.000107 -0.003077 0.473724 -0.040620 12 N -0.040620 0.003384 -0.000012 0.003384 -0.040620 6.537347 Mulliken charges: 1 1 C 0.178768 2 C -0.105564 3 C -0.008381 4 C -0.105564 5 C 0.178768 6 H 0.342044 7 H 0.211425 8 H 0.189527 9 H 0.190622 10 H 0.189527 11 H 0.211425 12 N -0.472597 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390193 2 C 0.083963 3 C 0.182240 4 C 0.083963 5 C 0.390193 12 N -0.130553 APT charges: 1 1 C 0.165104 2 C -0.103730 3 C 0.203266 4 C -0.103730 5 C 0.165104 6 H 0.299572 7 H 0.123619 8 H 0.112769 9 H 0.103513 10 H 0.112769 11 H 0.123619 12 N -0.201875 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.288723 2 C 0.009039 3 C 0.306778 4 C 0.009039 5 C 0.288723 12 N 0.097697 Electronic spatial extent (au): = 433.1673 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8723 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4044 YY= -20.5270 ZZ= -16.7606 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1738 YY= 3.7037 ZZ= 7.4701 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2120 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7580 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8374 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0052 YYYY= -204.4159 ZZZZ= -173.6018 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7600 XXZZ= -51.4860 YYZZ= -64.6870 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159885587658D+02 E-N=-9.985003761203D+02 KE= 2.461911095710D+02 Symmetry A1 KE= 1.602107787967D+02 Symmetry A2 KE= 2.340121696771D+00 Symmetry B1 KE= 5.025467572696D+00 Symmetry B2 KE= 7.861474150488D+01 Exact polarizability: 20.227 0.000 64.524 0.000 0.000 62.431 Approx polarizability: 30.181 0.000 108.847 0.000 0.000 107.320 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 --- -9.3856 -2.9496 -0.0005 -0.0005 0.0007 0.8619 Low frequencies --- 391.8993 404.3445 620.1988 Diagonal vibrational polarizability: 9.8550884 1.2915321 1.1324573 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 B1 A2 A1 Frequencies -- 391.8993 404.3445 620.1988 Red. masses -- 2.9458 2.7461 6.2544 Frc consts -- 0.2666 0.2645 1.4174 IR Inten -- 0.9883 0.0000 0.0146 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.03 2 6 0.14 0.00 0.00 -0.20 0.00 0.00 0.00 0.23 0.03 3 6 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 4 6 0.14 0.00 0.00 0.20 0.00 0.00 0.00 -0.23 0.03 5 6 0.11 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 -0.03 6 1 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 7 1 0.20 0.00 0.00 0.51 0.00 0.00 0.00 0.01 0.25 8 1 0.29 0.00 0.00 -0.40 0.00 0.00 0.00 0.08 -0.25 9 1 -0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 10 1 0.29 0.00 0.00 0.40 0.00 0.00 0.00 -0.08 -0.25 11 1 0.20 0.00 0.00 -0.51 0.00 0.00 0.00 -0.01 0.25 12 7 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 4 5 6 B2 B1 B1 Frequencies -- 645.1578 676.7417 747.6903 Red. masses -- 6.2044 1.7578 1.5815 Frc consts -- 1.5215 0.4743 0.5209 IR Inten -- 0.2823 89.6656 82.3392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 0.22 0.08 0.00 0.00 0.12 0.00 0.00 2 6 0.00 -0.23 0.23 -0.11 0.00 0.00 -0.06 0.00 0.00 3 6 0.00 -0.17 0.00 0.05 0.00 0.00 0.11 0.00 0.00 4 6 0.00 -0.23 -0.23 -0.11 0.00 0.00 -0.06 0.00 0.00 5 6 0.00 0.23 -0.22 0.08 0.00 0.00 0.12 0.00 0.00 6 1 0.00 -0.19 0.00 0.27 0.00 0.00 -0.59 0.00 0.00 7 1 0.00 0.30 0.13 0.54 0.00 0.00 -0.16 0.00 0.00 8 1 0.00 -0.34 0.05 0.16 0.00 0.00 -0.51 0.00 0.00 9 1 0.00 0.22 0.00 0.49 0.00 0.00 -0.17 0.00 0.00 10 1 0.00 -0.34 -0.05 0.16 0.00 0.00 -0.51 0.00 0.00 11 1 0.00 0.30 -0.13 0.54 0.00 0.00 -0.16 0.00 0.00 12 7 0.00 0.15 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 7 8 9 B1 A2 B1 Frequencies -- 854.0717 882.7800 991.8965 Red. masses -- 1.2254 1.2603 1.2780 Frc consts -- 0.5266 0.5787 0.7408 IR Inten -- 10.7764 0.0000 1.5297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 2 6 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 3 6 0.05 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 4 6 0.05 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 5 6 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 6 1 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 7 1 0.00 0.00 0.00 0.53 0.00 0.00 0.58 0.00 0.00 8 1 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 0.00 0.00 9 1 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 0.00 0.00 10 1 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 0.00 0.00 11 1 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 0.00 0.00 12 7 -0.10 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 10 11 12 A2 A1 A1 Frequencies -- 1005.6654 1022.4371 1047.8058 Red. masses -- 1.3862 6.1855 4.2385 Frc consts -- 0.8260 3.8098 2.7417 IR Inten -- 0.0000 3.6540 0.4357 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.13 0.03 0.00 -0.19 -0.17 2 6 -0.10 0.00 0.00 0.00 0.32 -0.18 0.00 0.00 -0.06 3 6 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.35 4 6 0.10 0.00 0.00 0.00 -0.32 -0.18 0.00 0.00 -0.06 5 6 -0.08 0.00 0.00 0.00 -0.13 0.03 0.00 0.19 -0.17 6 1 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.00 0.17 7 1 -0.43 0.00 0.00 0.00 0.19 -0.01 0.00 -0.02 -0.45 8 1 0.55 0.00 0.00 0.00 0.32 -0.24 0.00 -0.11 -0.25 9 1 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.37 10 1 -0.55 0.00 0.00 0.00 -0.32 -0.24 0.00 0.11 -0.25 11 1 0.43 0.00 0.00 0.00 -0.19 -0.01 0.00 0.02 -0.45 12 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.16 13 14 15 B1 A1 B2 Frequencies -- 1052.2559 1082.1893 1087.1577 Red. masses -- 1.3586 1.9511 1.7370 Frc consts -- 0.8863 1.3463 1.2096 IR Inten -- 0.4123 2.7416 4.2172 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.15 -0.02 0.00 0.08 0.08 2 6 -0.08 0.00 0.00 0.00 0.13 0.02 0.00 0.08 -0.07 3 6 0.14 0.00 0.00 0.00 0.00 -0.04 0.00 -0.10 0.00 4 6 -0.08 0.00 0.00 0.00 -0.13 0.02 0.00 0.08 0.07 5 6 0.01 0.00 0.00 0.00 0.15 -0.02 0.00 0.08 -0.08 6 1 0.04 0.00 0.00 0.00 0.00 -0.06 0.00 -0.38 0.00 7 1 -0.10 0.00 0.00 0.00 -0.30 0.17 0.00 -0.10 0.35 8 1 0.44 0.00 0.00 0.00 0.37 0.45 0.00 -0.04 -0.32 9 1 -0.75 0.00 0.00 0.00 0.00 -0.05 0.00 -0.56 0.00 10 1 0.44 0.00 0.00 0.00 -0.37 0.45 0.00 -0.04 0.32 11 1 -0.10 0.00 0.00 0.00 0.30 0.17 0.00 -0.10 -0.35 12 7 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.09 0.00 16 17 18 B2 A1 B2 Frequencies -- 1199.7324 1228.7210 1299.7959 Red. masses -- 1.0923 1.1875 1.3931 Frc consts -- 0.9264 1.0563 1.3867 IR Inten -- 2.7166 1.7793 3.1807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.06 -0.05 0.00 -0.06 0.05 2 6 0.00 -0.02 -0.03 0.00 0.00 0.05 0.00 -0.02 -0.02 3 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 -0.02 0.03 0.00 0.00 0.05 0.00 -0.02 0.02 5 6 0.00 -0.01 -0.01 0.00 -0.06 -0.05 0.00 -0.06 -0.05 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 7 1 0.00 -0.08 0.12 0.00 0.33 -0.43 0.00 -0.30 0.40 8 1 0.00 -0.25 -0.45 0.00 0.19 0.40 0.00 0.01 0.04 9 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 10 1 0.00 -0.25 0.45 0.00 -0.19 0.40 0.00 0.01 -0.04 11 1 0.00 -0.08 -0.12 0.00 -0.33 -0.43 0.00 -0.30 -0.40 12 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.13 0.00 19 20 21 B2 B2 A1 Frequencies -- 1374.0723 1416.0854 1523.6659 Red. masses -- 2.6460 1.4776 1.9693 Frc consts -- 2.9435 1.7458 2.6937 IR Inten -- 10.6740 3.0784 21.0697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.17 0.00 0.02 0.02 0.00 -0.10 0.07 2 6 0.00 -0.05 -0.10 0.00 -0.05 -0.13 0.00 0.10 0.11 3 6 0.00 0.19 0.00 0.00 -0.02 0.00 0.00 0.00 -0.10 4 6 0.00 -0.05 0.10 0.00 -0.05 0.13 0.00 -0.10 0.11 5 6 0.00 -0.10 -0.17 0.00 0.02 -0.02 0.00 0.10 0.07 6 1 0.00 -0.31 0.00 0.00 -0.49 0.00 0.00 0.00 -0.08 7 1 0.00 0.31 -0.40 0.00 -0.10 0.21 0.00 0.22 -0.41 8 1 0.00 -0.07 -0.15 0.00 0.23 0.38 0.00 -0.19 -0.44 9 1 0.00 -0.44 0.00 0.00 0.45 0.00 0.00 0.00 -0.12 10 1 0.00 -0.07 0.15 0.00 0.23 -0.38 0.00 0.19 -0.44 11 1 0.00 0.31 0.40 0.00 -0.10 -0.21 0.00 -0.22 -0.41 12 7 0.00 0.11 0.00 0.00 0.05 0.00 0.00 0.00 -0.07 22 23 24 B2 B2 A1 Frequencies -- 1580.2379 1656.6329 1676.5337 Red. masses -- 2.0671 3.4728 4.7927 Frc consts -- 3.0412 5.6155 7.9370 IR Inten -- 47.8955 31.8259 33.7907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.13 0.00 0.14 0.01 0.00 -0.09 0.28 2 6 0.00 -0.08 0.06 0.00 -0.13 -0.10 0.00 -0.05 -0.26 3 6 0.00 0.20 0.00 0.00 0.22 0.00 0.00 0.00 0.12 4 6 0.00 -0.08 -0.06 0.00 -0.13 0.10 0.00 0.05 -0.26 5 6 0.00 0.02 0.13 0.00 0.14 -0.01 0.00 0.09 0.28 6 1 0.00 -0.60 0.00 0.00 0.78 0.00 0.00 0.00 -0.14 7 1 0.00 -0.26 0.25 0.00 0.13 0.07 0.00 0.35 -0.31 8 1 0.00 -0.16 -0.04 0.00 0.02 0.20 0.00 0.22 0.19 9 1 0.00 -0.48 0.00 0.00 -0.23 0.00 0.00 0.00 0.15 10 1 0.00 -0.16 0.04 0.00 0.02 -0.20 0.00 -0.22 0.19 11 1 0.00 -0.26 -0.25 0.00 0.13 -0.07 0.00 -0.35 -0.31 12 7 0.00 0.07 0.00 0.00 -0.26 0.00 0.00 0.00 -0.13 25 26 27 A1 B2 A1 Frequencies -- 3223.3252 3240.1829 3241.6993 Red. masses -- 1.0920 1.0919 1.0950 Frc consts -- 6.6846 6.7540 6.7797 IR Inten -- 0.2998 0.9846 10.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 -0.02 2 6 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.05 -0.02 3 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.03 4 6 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 -0.05 -0.02 5 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.03 -0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 -0.05 -0.03 0.00 -0.26 -0.18 0.00 0.28 0.20 8 1 0.00 0.21 -0.12 0.00 0.55 -0.30 0.00 -0.50 0.27 9 1 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.33 10 1 0.00 -0.21 -0.12 0.00 0.55 0.30 0.00 0.50 0.27 11 1 0.00 0.05 -0.03 0.00 -0.26 0.18 0.00 -0.28 0.20 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 B2 A1 A1 Frequencies -- 3252.4383 3253.7936 3569.7890 Red. masses -- 1.0982 1.1006 1.0806 Frc consts -- 6.8449 6.8652 8.1133 IR Inten -- 20.2802 0.3927 158.4631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.00 0.00 2 6 0.00 -0.02 0.02 0.00 -0.03 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 -0.02 -0.02 0.00 0.03 0.02 0.00 0.00 0.00 5 6 0.00 -0.05 0.03 0.00 0.05 -0.03 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 1.00 7 1 0.00 0.52 0.36 0.00 0.50 0.35 0.00 0.01 0.01 8 1 0.00 0.27 -0.15 0.00 0.30 -0.17 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.27 0.15 0.00 -0.30 -0.17 0.00 0.00 0.00 11 1 0.00 0.52 -0.36 0.00 -0.50 0.35 0.00 -0.01 0.01 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 ------------------- - 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 1 and mass 1.00783 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 7 and mass 14.00307 Molecular mass: 80.05002 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 312.06781 318.54806 630.61587 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27755 0.27190 0.13735 Rotational constants (GHZ): 5.78317 5.66552 2.86187 Zero-point vibrational energy 270649.1 (Joules/Mol) 64.68669 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 563.86 581.76 892.33 928.24 973.68 (Kelvin) 1075.76 1228.82 1270.12 1427.12 1446.93 1471.06 1507.56 1513.96 1557.03 1564.18 1726.15 1767.85 1870.11 1976.98 2037.43 2192.21 2273.61 2383.52 2412.16 4637.64 4661.89 4664.08 4679.53 4681.48 5136.12 Zero-point correction= 0.103085 (Hartree/Particle) Thermal correction to Energy= 0.107457 Thermal correction to Enthalpy= 0.108401 Thermal correction to Gibbs Free Energy= 0.076239 Sum of electronic and zero-point Energies= -248.564976 Sum of electronic and thermal Energies= -248.560604 Sum of electronic and thermal Enthalpies= -248.559659 Sum of electronic and thermal Free Energies= -248.591822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.430 16.854 67.691 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.264 Vibrational 65.653 10.893 4.372 Vibration 1 0.759 1.487 0.993 Vibration 2 0.770 1.461 0.947 Vibration 3 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.856105D-35 -35.067473 -80.745841 Total V=0 0.222917D+13 12.348143 28.432649 Vib (Bot) 0.678607D-47 -47.168381 -108.609212 Vib (Bot) 1 0.457482D+00 -0.339626 -0.782019 Vib (Bot) 2 0.439397D+00 -0.357143 -0.822352 Vib (Bot) 3 0.235747D+00 -0.627554 -1.444995 Vib (V=0) 0.176699D+01 0.247234 0.569278 Vib (V=0) 1 0.117771D+01 0.071038 0.163571 Vib (V=0) 2 0.116563D+01 0.066563 0.153266 Vib (V=0) 3 0.105279D+01 0.022342 0.051444 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.448137D+05 4.651411 10.710269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000542 -0.000005022 2 6 0.000000000 0.000001065 0.000006004 3 6 0.000000000 0.000000000 -0.000002501 4 6 0.000000000 -0.000001065 0.000006004 5 6 0.000000000 -0.000000542 -0.000005022 6 1 0.000000000 0.000000000 -0.000000710 7 1 0.000000000 -0.000000135 0.000000517 8 1 0.000000000 -0.000000502 -0.000001232 9 1 0.000000000 0.000000000 0.000000088 10 1 0.000000000 0.000000502 -0.000001232 11 1 0.000000000 0.000000135 0.000000517 12 7 0.000000000 0.000000000 0.000002590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006004 RMS 0.000001993 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 --- 0.01365 0.01381 0.02981 0.03190 0.05232 Eigenvalues --- 0.05352 0.06184 0.06610 0.07120 0.08047 Eigenvalues --- 0.08067 0.10762 0.10900 0.18490 0.20075 Eigenvalues --- 0.20307 0.20654 0.20789 0.29591 0.40316 Eigenvalues --- 0.42020 0.71176 0.72412 0.86965 1.04796 Eigenvalues --- 1.09399 1.18860 1.19038 1.33666 1.38286 Angle between quadratic step and forces= 63.60 degrees. ClnCor: largest displacement from symmetrization is 1.97D-13 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.21D-30 for atom 9. TrRot= 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.24923 0.00000 0.00000 0.00000 0.00000 2.24923 Z1 1.26031 -0.00001 0.00000 0.00000 0.00000 1.26031 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.28981 0.00000 0.00000 0.00000 0.00000 2.28981 Z2 -1.35446 0.00001 0.00000 0.00001 0.00001 -1.35445 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -2.67483 0.00000 0.00000 0.00000 0.00000 -2.67483 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.28981 0.00000 0.00000 0.00000 0.00000 -2.28981 Z4 -1.35446 0.00001 0.00000 0.00001 0.00001 -1.35445 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.24923 0.00000 0.00000 0.00000 0.00000 -2.24923 Z5 1.26031 -0.00001 0.00000 0.00000 0.00000 1.26031 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 4.39541 0.00000 0.00000 0.00000 0.00000 4.39541 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 3.92954 0.00000 0.00000 0.00000 0.00000 3.92953 Z7 2.42944 0.00000 0.00000 0.00001 0.00001 2.42945 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 4.08830 0.00000 0.00000 -0.00001 -0.00001 4.08829 Z8 -2.33323 0.00000 0.00000 -0.00002 -0.00001 -2.33324 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z9 -4.72564 0.00000 0.00000 0.00000 0.00000 -4.72564 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -4.08830 0.00000 0.00000 0.00001 0.00001 -4.08829 Z10 -2.33323 0.00000 0.00000 -0.00002 -0.00001 -2.33324 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -3.92954 0.00000 0.00000 0.00000 0.00000 -3.92953 Z11 2.42944 0.00000 0.00000 0.00001 0.00001 2.42945 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z12 2.47380 0.00000 0.00000 0.00000 0.00000 2.47380 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-7.701009D-11 Optimization completed. -- Stationary point found. 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WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 3 minutes 46.5 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:13:31 2014.