Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5212. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 10-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jl10312\Desktop\3rdYearLab\JL_Pyridinium_Frequency.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=2,6=9,38=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; -------------------- Pyridinium Frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.21172 -0.71675 C 0. 0. -1.4155 C 0. -1.21172 -0.71675 C 0. -1.19022 0.66695 C 0. 1.19022 0.66695 H 0. 2.16366 -1.23427 H 0. 0. -2.50071 H 0. -2.16366 -1.23427 H 0. -2.07948 1.28549 H 0. 0. 2.32593 H 0. 2.07948 1.28549 N 0. 0. 1.309 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 1.211724 -0.716753 2 6 0 0.000000 0.000000 -1.415501 3 6 0 0.000000 -1.211724 -0.716753 4 6 0 0.000000 -1.190216 0.666948 5 6 0 0.000000 1.190216 0.666948 6 1 0 0.000000 2.163657 -1.234268 7 1 0 0.000000 0.000000 -2.500708 8 1 0 0.000000 -2.163657 -1.234268 9 1 0 0.000000 -2.079483 1.285491 10 1 0 0.000000 0.000000 2.325927 11 1 0 0.000000 2.079483 1.285491 12 7 0 0.000000 0.000000 1.309000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398758 0.000000 3 C 2.423448 1.398758 0.000000 4 C 2.771993 2.398585 1.383868 0.000000 5 C 1.383868 2.398585 2.771993 2.380432 0.000000 6 H 1.083512 2.171234 3.414823 3.855267 2.135933 7 H 2.156565 1.085207 2.156565 3.383882 3.383882 8 H 3.414823 2.171234 1.083512 2.135933 3.855267 9 H 3.852405 3.408755 2.182198 1.083232 3.327691 10 H 3.275084 3.741428 3.275084 2.041770 2.041770 11 H 2.182198 3.408755 3.852405 3.327691 1.083232 12 N 2.360498 2.724501 2.360498 1.352348 1.352348 6 7 8 9 10 6 H 0.000000 7 H 2.507046 0.000000 8 H 4.327314 2.507046 0.000000 9 H 4.934919 4.319670 2.521165 0.000000 10 H 4.166101 4.826635 4.166101 2.325243 0.000000 11 H 2.521165 4.319670 4.934919 4.158966 2.325243 12 N 3.339105 3.809708 3.339105 2.079616 1.016927 11 12 11 H 0.000000 12 N 2.079616 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 1.211724 -0.716753 2 6 0 0.000000 0.000000 -1.415501 3 6 0 0.000000 -1.211724 -0.716753 4 6 0 0.000000 -1.190216 0.666948 5 6 0 0.000000 1.190216 0.666948 6 1 0 0.000000 2.163657 -1.234268 7 1 0 0.000000 0.000000 -2.500708 8 1 0 0.000000 -2.163657 -1.234268 9 1 0 0.000000 -2.079483 1.285491 10 1 0 0.000000 0.000000 2.325927 11 1 0 0.000000 2.079483 1.285491 12 7 0 0.000000 0.000000 1.309000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7830565 5.6657340 2.8618971 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 215.9896933434 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -248.668060846 A.U. after 15 cycles NFock= 15 Conv=0.23D-09 -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= 1.66D+01 1.28D+00. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 1.16D-01 6.87D-02. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 3.70D-04 3.74D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 6.96D-07 1.18D-04. 24 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 5.77D-10 3.50D-06. 5 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 4.02D-13 1.19D-07. InvSVY: IOpt=1 It= 1 EMax= 1.81D-15 Solved reduced A of dimension 164 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 -10.45806 -10.45805 -10.41807 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21402 -1.02629 -0.99322 -0.86405 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69952 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57743 -0.57430 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25840 -0.22035 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06134 Alpha virt. eigenvalues -- 0.08177 0.09928 0.10518 0.22788 0.25361 Alpha virt. eigenvalues -- 0.31051 0.32157 0.34489 0.36224 0.38380 Alpha virt. eigenvalues -- 0.38783 0.39754 0.40258 0.41021 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60564 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64883 0.70354 0.71891 Alpha virt. eigenvalues -- 0.76125 0.78771 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96116 1.01904 1.05306 1.05612 1.17129 Alpha virt. eigenvalues -- 1.17286 1.19576 1.19723 1.22931 1.27443 Alpha virt. eigenvalues -- 1.49191 1.52416 1.55291 1.67952 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75806 1.76374 1.76525 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87603 1.91154 2.06878 2.08230 Alpha virt. eigenvalues -- 2.13625 2.15861 2.16484 2.19607 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22533 2.22918 2.26426 2.26484 Alpha virt. eigenvalues -- 2.27928 2.36166 2.39382 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57584 2.60425 2.61723 2.83167 2.85819 Alpha virt. eigenvalues -- 2.90802 3.03107 3.03180 3.04328 3.17194 Alpha virt. eigenvalues -- 3.28350 3.32201 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98241 4.13669 4.22308 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781467 0.514058 -0.018850 -0.035861 0.544345 0.384671 2 C 0.514058 4.757756 0.514058 -0.034428 -0.034428 -0.026764 3 C -0.018850 0.514058 4.781467 0.544345 -0.035861 0.003881 4 C -0.035861 -0.034428 0.544345 4.712214 -0.053553 0.000292 5 C 0.544345 -0.034428 -0.035861 -0.053553 4.712214 -0.034465 6 H 0.384671 -0.026764 0.003881 0.000292 -0.034465 0.487325 7 H -0.034070 0.381154 -0.034070 0.004485 0.004485 -0.004563 8 H 0.003881 -0.026764 0.384671 -0.034465 0.000292 -0.000109 9 H 0.000146 0.003233 -0.024924 0.382043 0.003086 0.000009 10 H 0.003910 -0.000052 0.003910 -0.027776 -0.027776 -0.000105 11 H -0.024924 0.003233 0.000146 0.003086 0.382043 -0.003080 12 N -0.013208 -0.042681 -0.013208 0.360858 0.360858 0.003386 7 8 9 10 11 12 1 C -0.034070 0.003881 0.000146 0.003910 -0.024924 -0.013208 2 C 0.381154 -0.026764 0.003233 -0.000052 0.003233 -0.042681 3 C -0.034070 0.384671 -0.024924 0.003910 0.000146 -0.013208 4 C 0.004485 -0.034465 0.382043 -0.027776 0.003086 0.360858 5 C 0.004485 0.000292 0.003086 -0.027776 0.382043 0.360858 6 H -0.004563 -0.000109 0.000009 -0.000105 -0.003080 0.003386 7 H 0.496731 -0.004563 -0.000107 0.000013 -0.000107 -0.000012 8 H -0.004563 0.487325 -0.003080 -0.000105 0.000009 0.003386 9 H -0.000107 -0.003080 0.473719 -0.004809 -0.000135 -0.040612 10 H 0.000013 -0.000105 -0.004809 0.358384 -0.004809 0.357163 11 H -0.000107 0.000009 -0.000135 -0.004809 0.473719 -0.040612 12 N -0.000012 0.003386 -0.040612 0.357163 -0.040612 6.537271 Mulliken charges: 1 1 C -0.105564 2 C -0.008378 3 C -0.105564 4 C 0.178760 5 C 0.178760 6 H 0.189520 7 H 0.190623 8 H 0.189520 9 H 0.211431 10 H 0.342050 11 H 0.211431 12 N -0.472588 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083956 2 C 0.182245 3 C 0.083956 4 C 0.390190 5 C 0.390190 12 N -0.130538 APT charges: 1 1 C -0.103690 2 C 0.203239 3 C -0.103690 4 C 0.165030 5 C 0.165030 6 H 0.112765 7 H 0.103525 8 H 0.112765 9 H 0.123630 10 H 0.299546 11 H 0.123630 12 N -0.201780 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009075 2 C 0.306764 3 C 0.009075 4 C 0.288660 5 C 0.288660 12 N 0.097765 Electronic spatial extent (au): = 433.1639 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8728 Tot= 1.8728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4044 YY= -20.5245 ZZ= -16.7632 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1737 YY= 3.7062 ZZ= 7.4675 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2139 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7583 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8391 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0052 YYYY= -204.3923 ZZZZ= -173.6029 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7612 XXZZ= -51.4839 YYZZ= -64.6973 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159896933434D+02 E-N=-9.985026879167D+02 KE= 2.461912262015D+02 Symmetry A1 KE= 1.602108327482D+02 Symmetry A2 KE= 2.340103733009D+00 Symmetry B1 KE= 5.025483906028D+00 Symmetry B2 KE= 7.861480581422D+01 Exact polarizability: 20.227 0.000 64.526 0.000 0.000 62.428 Approx polarizability: 30.181 0.000 108.853 0.000 0.000 107.313 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 --- -9.6416 -5.4848 -0.0009 -0.0009 -0.0005 3.5883 Low frequencies --- 391.8846 404.3533 620.1926 Diagonal vibrational polarizability: 9.8514947 1.2912758 1.1323376 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 -- 391.8846 404.3533 620.1926 Red. masses -- 2.9463 2.7456 6.2543 Frc consts -- 0.2666 0.2645 1.4174 IR Inten -- 0.9914 0.0000 0.0145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.00 0.20 0.00 0.00 0.00 0.23 0.03 2 6 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 3 6 -0.14 0.00 0.00 -0.20 0.00 0.00 0.00 -0.23 0.03 4 6 -0.11 0.00 0.00 0.19 0.00 0.00 0.00 -0.20 -0.03 5 6 -0.11 0.00 0.00 -0.19 0.00 0.00 0.00 0.20 -0.03 6 1 -0.29 0.00 0.00 0.40 0.00 0.00 0.00 0.08 -0.25 7 1 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 8 1 -0.29 0.00 0.00 -0.40 0.00 0.00 0.00 -0.08 -0.25 9 1 -0.20 0.00 0.00 0.51 0.00 0.00 0.00 -0.01 0.25 10 1 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 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 -- 645.1665 676.7695 747.7006 Red. masses -- 6.2042 1.7578 1.5815 Frc consts -- 1.5215 0.4744 0.5209 IR Inten -- 0.2818 89.5577 82.2824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 -0.23 -0.11 0.00 0.00 -0.06 0.00 0.00 2 6 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 0.00 3 6 0.00 0.23 0.23 -0.11 0.00 0.00 -0.06 0.00 0.00 4 6 0.00 -0.23 0.22 0.08 0.00 0.00 0.12 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 0.34 -0.05 0.16 0.00 0.00 -0.51 0.00 0.00 7 1 0.00 -0.22 0.00 0.49 0.00 0.00 -0.17 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 -0.30 0.13 0.54 0.00 0.00 -0.16 0.00 0.00 10 1 0.00 0.19 0.00 0.26 0.00 0.00 -0.59 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 -- 854.2988 882.6915 991.8927 Red. masses -- 1.2253 1.2603 1.2779 Frc consts -- 0.5269 0.5785 0.7408 IR Inten -- 10.9198 0.0000 1.5429 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 2 6 0.05 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 3 6 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 4 6 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 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 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 0.00 0.00 7 1 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 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 0.00 0.00 0.00 0.53 0.00 0.00 0.58 0.00 0.00 10 1 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 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 -- 1005.6061 1022.4727 1047.8040 Red. masses -- 1.3863 6.1891 4.2365 Frc consts -- 0.8260 3.8123 2.7404 IR Inten -- 0.0000 3.6386 0.4386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.00 0.00 0.32 -0.18 0.00 0.00 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.35 3 6 0.10 0.00 0.00 0.00 -0.32 -0.18 0.00 0.00 -0.06 4 6 -0.08 0.00 0.00 0.00 -0.13 0.03 0.00 0.19 -0.17 5 6 0.08 0.00 0.00 0.00 0.13 0.03 0.00 -0.19 -0.17 6 1 0.55 0.00 0.00 0.00 0.32 -0.24 0.00 -0.11 -0.25 7 1 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.37 8 1 -0.55 0.00 0.00 0.00 -0.32 -0.24 0.00 0.11 -0.25 9 1 0.43 0.00 0.00 0.00 -0.19 -0.01 0.00 0.02 -0.45 10 1 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.00 0.17 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 -- 1052.1383 1082.1570 1087.1694 Red. masses -- 1.3587 1.9505 1.7369 Frc consts -- 0.8862 1.3458 1.2095 IR Inten -- 0.4132 2.7535 4.2088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.13 0.02 0.00 0.08 -0.07 2 6 0.14 0.00 0.00 0.00 0.00 -0.04 0.00 -0.10 0.00 3 6 -0.08 0.00 0.00 0.00 -0.13 0.02 0.00 0.08 0.07 4 6 0.01 0.00 0.00 0.00 0.15 -0.02 0.00 0.08 -0.08 5 6 0.01 0.00 0.00 0.00 -0.15 -0.02 0.00 0.08 0.08 6 1 0.44 0.00 0.00 0.00 0.37 0.45 0.00 -0.04 -0.32 7 1 -0.75 0.00 0.00 0.00 0.00 -0.05 0.00 -0.57 0.00 8 1 0.44 0.00 0.00 0.00 -0.37 0.45 0.00 -0.04 0.32 9 1 -0.10 0.00 0.00 0.00 0.30 0.17 0.00 -0.10 -0.35 10 1 0.04 0.00 0.00 0.00 0.00 -0.06 0.00 -0.38 0.00 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 -- 1199.6118 1228.7375 1299.9172 Red. masses -- 1.0924 1.1876 1.3922 Frc consts -- 0.9262 1.0564 1.3861 IR Inten -- 2.7212 1.7806 3.1763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 0.00 -0.05 0.00 -0.02 -0.02 2 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 -0.02 0.03 0.00 0.00 -0.05 0.00 -0.02 0.02 4 6 0.00 -0.01 -0.01 0.00 0.06 0.05 0.00 -0.06 -0.05 5 6 0.00 -0.01 0.01 0.00 -0.06 0.05 0.00 -0.06 0.05 6 1 0.00 -0.25 -0.45 0.00 -0.19 -0.40 0.00 0.01 0.04 7 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 8 1 0.00 -0.25 0.45 0.00 0.19 -0.40 0.00 0.01 -0.04 9 1 0.00 -0.08 -0.12 0.00 0.33 0.43 0.00 -0.30 -0.40 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 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 -- 1374.0810 1416.0738 1523.6811 Red. masses -- 2.6495 1.4780 1.9699 Frc consts -- 2.9474 1.7462 2.6945 IR Inten -- 10.6993 3.0875 21.0957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.10 0.00 -0.05 -0.13 0.00 0.10 0.11 2 6 0.00 -0.19 0.00 0.00 -0.02 0.00 0.00 0.00 -0.10 3 6 0.00 0.05 -0.10 0.00 -0.05 0.13 0.00 -0.10 0.11 4 6 0.00 0.10 0.17 0.00 0.02 -0.02 0.00 0.10 0.07 5 6 0.00 0.10 -0.17 0.00 0.02 0.02 0.00 -0.10 0.07 6 1 0.00 0.07 0.15 0.00 0.23 0.38 0.00 -0.19 -0.44 7 1 0.00 0.44 0.00 0.00 0.45 0.00 0.00 0.00 -0.12 8 1 0.00 0.07 -0.15 0.00 0.23 -0.38 0.00 0.19 -0.44 9 1 0.00 -0.31 -0.40 0.00 -0.10 -0.21 0.00 -0.22 -0.41 10 1 0.00 0.31 0.00 0.00 -0.49 0.00 0.00 0.00 -0.08 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 -- 1580.2026 1656.7453 1676.4915 Red. masses -- 2.0677 3.4689 4.7929 Frc consts -- 3.0420 5.6099 7.9370 IR Inten -- 47.8244 31.8461 33.7549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.06 0.00 -0.13 -0.10 0.00 0.05 0.26 2 6 0.00 0.20 0.00 0.00 0.22 0.00 0.00 0.00 -0.12 3 6 0.00 -0.08 -0.06 0.00 -0.13 0.10 0.00 -0.05 0.26 4 6 0.00 0.02 0.13 0.00 0.14 -0.01 0.00 -0.09 -0.28 5 6 0.00 0.02 -0.13 0.00 0.14 0.01 0.00 0.09 -0.28 6 1 0.00 -0.16 -0.04 0.00 0.02 0.20 0.00 -0.22 -0.19 7 1 0.00 -0.48 0.00 0.00 -0.23 0.00 0.00 0.00 -0.15 8 1 0.00 -0.16 0.04 0.00 0.02 -0.20 0.00 0.22 -0.19 9 1 0.00 -0.26 -0.25 0.00 0.13 -0.07 0.00 0.35 0.32 10 1 0.00 -0.60 0.00 0.00 0.78 0.00 0.00 0.00 0.14 11 1 0.00 -0.26 0.25 0.00 0.13 0.07 0.00 -0.35 0.32 12 7 0.00 0.06 0.00 0.00 -0.26 0.00 0.00 0.00 0.13 25 26 27 A1 B2 A1 Frequencies -- 3223.6389 3240.3517 3241.8751 Red. masses -- 1.0920 1.0919 1.0950 Frc consts -- 6.6858 6.7547 6.7804 IR Inten -- 0.2928 0.9487 10.8712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 -0.05 0.02 2 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 3 6 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.05 0.02 4 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.03 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 0.21 -0.12 0.00 0.55 -0.30 0.00 0.50 -0.27 7 1 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 -0.33 8 1 0.00 -0.21 -0.12 0.00 0.55 0.30 0.00 -0.50 -0.27 9 1 0.00 0.05 -0.03 0.00 -0.26 0.18 0.00 0.29 -0.20 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 -0.05 -0.03 0.00 -0.26 -0.18 0.00 -0.29 -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 -- 3252.5254 3253.8901 3569.1708 Red. masses -- 1.0982 1.1006 1.0806 Frc consts -- 6.8453 6.8657 8.1105 IR Inten -- 20.3391 0.3739 158.3977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 0.03 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.02 -0.02 0.00 -0.03 -0.02 0.00 0.00 0.00 4 6 0.00 -0.05 0.03 0.00 -0.05 0.03 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 0.27 -0.15 0.00 -0.30 0.17 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 8 1 0.00 0.27 0.15 0.00 0.30 0.17 0.00 0.00 0.00 9 1 0.00 0.52 -0.36 0.00 0.50 -0.35 0.00 -0.01 0.01 10 1 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 1.00 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 -- 312.07394 318.53617 630.61010 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) 0.27754 0.27191 0.13735 Rotational constants (GHZ): 5.78306 5.66573 2.86190 Zero-point vibrational energy 270650.9 (Joules/Mol) 64.68711 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 563.83 581.77 892.32 928.25 973.72 (Kelvin) 1075.77 1229.14 1269.99 1427.11 1446.84 1471.11 1507.55 1513.79 1556.98 1564.19 1725.97 1767.88 1870.29 1976.99 2037.41 2192.23 2273.56 2383.68 2412.09 4638.09 4662.14 4664.33 4679.65 4681.62 5135.23 Zero-point correction= 0.103085 (Hartree/Particle) Thermal correction to Energy= 0.107458 Thermal correction to Enthalpy= 0.108402 Thermal correction to Gibbs Free Energy= 0.076240 Sum of electronic and zero-point Energies= -248.564975 Sum of electronic and thermal Energies= -248.560603 Sum of electronic and thermal Enthalpies= -248.559659 Sum of electronic and thermal Free Energies= -248.591821 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.431 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 1.488 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 0.855480D-35 -35.067790 -80.746571 Total V=0 0.222912D+13 12.348133 28.432628 Vib (Bot) 0.678121D-47 -47.168693 -108.609929 Vib (Bot) 1 0.457504D+00 -0.339605 -0.781970 Vib (Bot) 2 0.439385D+00 -0.357155 -0.822380 Vib (Bot) 3 0.235751D+00 -0.627546 -1.444979 Vib (V=0) 0.176698D+01 0.247231 0.569270 Vib (V=0) 1 0.117772D+01 0.071043 0.163584 Vib (V=0) 2 0.116563D+01 0.066559 0.153259 Vib (V=0) 3 0.105279D+01 0.022342 0.051445 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.448131D+05 4.651405 10.710256 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000014790 0.000063208 2 6 0.000000000 0.000000000 0.000016074 3 6 0.000000000 0.000014790 0.000063208 4 6 0.000000000 -0.000023953 -0.000082282 5 6 0.000000000 0.000023953 -0.000082282 6 1 0.000000000 -0.000012601 -0.000053635 7 1 0.000000000 0.000000000 -0.000024797 8 1 0.000000000 0.000012601 -0.000053635 9 1 0.000000000 0.000009896 0.000020086 10 1 0.000000000 0.000000000 -0.000040813 11 1 0.000000000 -0.000009896 0.000020086 12 7 0.000000000 0.000000000 0.000154783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154783 RMS 0.000039682 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 0.01380 0.02980 0.03191 0.05231 Eigenvalues --- 0.05351 0.06184 0.06610 0.07120 0.08045 Eigenvalues --- 0.08068 0.10761 0.10902 0.18491 0.20075 Eigenvalues --- 0.20305 0.20655 0.20789 0.29591 0.40321 Eigenvalues --- 0.42018 0.71168 0.72423 0.86981 1.04808 Eigenvalues --- 1.09406 1.18849 1.19027 1.33688 1.38271 Angle between quadratic step and forces= 63.49 degrees. ClnCor: largest displacement from symmetrization is 4.35D-12 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.65D-28 for atom 7. TrRot= 0.000000 0.000000 0.000047 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 2.28983 -0.00001 0.00000 -0.00002 -0.00002 2.28981 Z1 -1.35447 0.00006 0.00000 0.00005 0.00010 -1.35437 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -2.67491 0.00002 0.00000 0.00011 0.00016 -2.67475 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.28983 0.00001 0.00000 0.00002 0.00002 -2.28981 Z3 -1.35447 0.00006 0.00000 0.00005 0.00010 -1.35437 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.24918 -0.00002 0.00000 -0.00005 -0.00005 -2.24923 Z4 1.26035 -0.00008 0.00000 -0.00001 0.00004 1.26039 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.24918 0.00002 0.00000 0.00005 0.00005 2.24923 Z5 1.26035 -0.00008 0.00000 -0.00001 0.00004 1.26039 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.08872 -0.00001 0.00000 -0.00043 -0.00043 4.08829 Z6 -2.33243 -0.00005 0.00000 -0.00078 -0.00073 -2.33316 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -4.72565 -0.00002 0.00000 0.00004 0.00009 -4.72556 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -4.08872 0.00001 0.00000 0.00043 0.00043 -4.08829 Z8 -2.33243 -0.00005 0.00000 -0.00078 -0.00073 -2.33316 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -3.92965 0.00001 0.00000 0.00012 0.00012 -3.92953 Z9 2.42923 0.00002 0.00000 0.00025 0.00030 2.42953 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z10 4.39537 -0.00004 0.00000 0.00008 0.00012 4.39549 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 3.92965 -0.00001 0.00000 -0.00012 -0.00012 3.92953 Z11 2.42923 0.00002 0.00000 0.00025 0.00030 2.42953 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 2.47365 0.00015 0.00000 0.00018 0.00022 2.47388 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000735 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-7.142678D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d,p)|C5H6N1(1+)|JL103 12|10-Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9||Pyridinium Frequency||1,1|C,0.,1.211724,-0 .716753|C,0.,0.,-1.415501|C,0.,-1.211724,-0.716753|C,0.,-1.190216,0.66 6948|C,0.,1.190216,0.666948|H,0.,2.163657,-1.234268|H,0.,0.,-2.500708| H,0.,-2.163657,-1.234268|H,0.,-2.079483,1.285491|H,0.,0.,2.325927|H,0. ,2.079483,1.285491|N,0.,0.,1.309||Version=EM64W-G09RevD.01|State=1-A1| HF=-248.6680608|RMSD=2.318e-010|RMSF=3.968e-005|ZeroPoint=0.1030855|Th ermal=0.1074579|Dipole=0.,0.,0.7368307|DipoleDeriv=-0.0406968,0.,0.,0. ,-0.0545208,-0.1773249,0.,-0.3775277,-0.2158533,0.0370575,0.,0.,0.,0.2 594793,0.,0.,0.,0.3131813,-0.0406968,0.,0.,0.,-0.0545208,0.1773249,0., 0.3775277,-0.2158533,0.0803206,0.,0.,0.,0.059999,0.1356055,0.,-0.27141 95,0.3547718,0.0803206,0.,0.,0.,0.059999,-0.1356055,0.,0.2714195,0.354 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LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 10 22:28:27 2015.