Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3616. 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 21-Oct-2014 ****************************************** %chk=H:\Phyllis work\3rdyearlab\WLL_pyridinium_opt_freq.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; -------------------- Pytidinium frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.1902 0.6669 C 0. 1.2117 -0.7167 C 0. 0. -1.4155 C 0. -1.2117 -0.7167 C 0. -1.1902 0.6669 H 0. 2.0794 1.2856 H 0. 2.1634 -1.2347 H 0. 0. -2.5007 H 0. -2.1634 -1.2347 H 0. -2.0794 1.2856 H 0. 0. 2.326 N 0. 0. 1.3091 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 1.190200 0.666895 2 6 0 0.000000 1.211700 -0.716705 3 6 0 0.000000 0.000000 -1.415505 4 6 0 0.000000 -1.211700 -0.716705 5 6 0 0.000000 -1.190200 0.666895 6 1 0 0.000000 2.079400 1.285595 7 1 0 0.000000 2.163400 -1.234705 8 1 0 0.000000 0.000000 -2.500705 9 1 0 0.000000 -2.163400 -1.234705 10 1 0 0.000000 -2.079400 1.285595 11 1 0 0.000000 0.000000 2.325995 12 7 0 0.000000 0.000000 1.309095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383767 0.000000 3 C 2.398534 1.398763 0.000000 4 C 2.771908 2.423400 1.398763 0.000000 5 C 2.380400 2.771908 2.398534 1.383767 0.000000 6 H 1.083267 2.182226 3.408789 3.852343 3.327623 7 H 2.136165 1.083539 2.170942 3.414619 3.855219 8 H 3.383824 2.156588 1.085200 2.156588 3.383824 9 H 3.855219 3.414619 2.170942 1.083539 2.136165 10 H 3.327623 3.852343 3.408789 2.182226 1.083267 11 H 2.041859 3.275094 3.741500 3.275094 2.041859 12 N 1.352404 2.360526 2.724600 2.360526 1.352404 6 7 8 9 10 6 H 0.000000 7 H 2.521699 0.000000 8 H 4.319719 2.506602 0.000000 9 H 4.934903 4.326800 2.506602 0.000000 10 H 4.158800 4.934903 4.319719 2.521699 0.000000 11 H 2.325153 4.166399 4.826700 4.166399 2.325153 12 N 2.079533 3.339344 3.809800 3.339344 2.079533 11 12 11 H 0.000000 12 N 1.016900 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 1.190200 0.666895 2 6 0 0.000000 1.211700 -0.716705 3 6 0 0.000000 0.000000 -1.415505 4 6 0 0.000000 -1.211700 -0.716705 5 6 0 0.000000 -1.190200 0.666895 6 1 0 0.000000 2.079400 1.285595 7 1 0 0.000000 2.163400 -1.234705 8 1 0 0.000000 0.000000 -2.500705 9 1 0 0.000000 -2.163400 -1.234705 10 1 0 0.000000 -2.079400 1.285595 11 1 0 0.000000 0.000000 2.325995 12 7 0 0.000000 0.000000 1.309095 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7834038 5.6655253 2.8619288 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 215.9905351929 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) = -248.668060900 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= 1.86D+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= 2.98D-12 2.33D-07. 1 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 1.78D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-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 -- -10.40820 -1.21400 -1.02631 -0.99321 -0.86407 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66588 Alpha occ. eigenvalues -- -0.65086 -0.64063 -0.57737 -0.57435 -0.50847 Alpha occ. eigenvalues -- -0.47887 Alpha virt. eigenvalues -- -0.25842 -0.22033 -0.12818 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04344 -0.03530 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08173 0.09932 0.10524 0.22791 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34491 0.36221 0.38379 Alpha virt. eigenvalues -- 0.38783 0.39755 0.40259 0.41021 0.43122 Alpha virt. eigenvalues -- 0.45705 0.49004 0.59052 0.60565 0.61127 Alpha virt. eigenvalues -- 0.62265 0.63203 0.64882 0.70352 0.71890 Alpha virt. eigenvalues -- 0.76129 0.78772 0.86485 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96122 1.01904 1.05306 1.05617 1.17128 Alpha virt. eigenvalues -- 1.17287 1.19581 1.19719 1.22936 1.27447 Alpha virt. eigenvalues -- 1.49191 1.52414 1.55292 1.67957 1.68148 Alpha virt. eigenvalues -- 1.74587 1.75804 1.76378 1.76530 1.77671 Alpha virt. eigenvalues -- 1.81694 1.87593 1.91156 2.06885 2.08229 Alpha virt. eigenvalues -- 2.13642 2.15858 2.16465 2.19596 2.20172 Alpha virt. eigenvalues -- 2.20813 2.22524 2.22925 2.26427 2.26480 Alpha virt. eigenvalues -- 2.27922 2.36178 2.39381 2.39820 2.45317 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61739 2.83153 2.85807 Alpha virt. eigenvalues -- 2.90817 3.03115 3.03176 3.04321 3.17195 Alpha virt. eigenvalues -- 3.28333 3.32207 3.75448 3.86415 3.94838 Alpha virt. eigenvalues -- 3.98241 4.13669 4.22313 4.57603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712145 0.544405 -0.034420 -0.035869 -0.053543 0.382039 2 C 0.544405 4.781438 0.514044 -0.018860 -0.035869 -0.024918 3 C -0.034420 0.514044 4.757793 0.514044 -0.034420 0.003233 4 C -0.035869 -0.018860 0.514044 4.781438 0.544405 0.000146 5 C -0.053543 -0.035869 -0.034420 0.544405 4.712145 0.003087 6 H 0.382039 -0.024918 0.003233 0.000146 0.003087 0.473736 7 H -0.034448 0.384661 -0.026782 0.003885 0.000292 -0.003078 8 H 0.004486 -0.034067 0.381152 -0.034067 0.004486 -0.000107 9 H 0.000292 0.003885 -0.026782 0.384661 -0.034448 0.000009 10 H 0.003087 0.000146 0.003233 -0.024918 0.382039 -0.000135 11 H -0.027770 0.003909 -0.000051 0.003909 -0.027770 -0.004808 12 N 0.360816 -0.013198 -0.042681 -0.013198 0.360816 -0.040624 7 8 9 10 11 12 1 C -0.034448 0.004486 0.000292 0.003087 -0.027770 0.360816 2 C 0.384661 -0.034067 0.003885 0.000146 0.003909 -0.013198 3 C -0.026782 0.381152 -0.026782 0.003233 -0.000051 -0.042681 4 C 0.003885 -0.034067 0.384661 -0.024918 0.003909 -0.013198 5 C 0.000292 0.004486 -0.034448 0.382039 -0.027770 0.360816 6 H -0.003078 -0.000107 0.000009 -0.000135 -0.004808 -0.040624 7 H 0.487331 -0.004566 -0.000109 0.000009 -0.000105 0.003384 8 H -0.004566 0.496732 -0.004566 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004566 0.487331 -0.003078 -0.000105 0.003384 10 H 0.000009 -0.000107 -0.003078 0.473736 -0.004808 -0.040624 11 H -0.000105 0.000013 -0.000105 -0.004808 0.358359 0.357174 12 N 0.003384 -0.000012 0.003384 -0.040624 0.357174 6.537373 Mulliken charges: 1 1 C 0.178780 2 C -0.105576 3 C -0.008365 4 C -0.105576 5 C 0.178780 6 H 0.211420 7 H 0.189526 8 H 0.190624 9 H 0.189526 10 H 0.211420 11 H 0.342053 12 N -0.472611 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390199 2 C 0.083950 3 C 0.182259 4 C 0.083950 5 C 0.390199 12 N -0.130558 APT charges: 1 1 C 0.165159 2 C -0.103773 3 C 0.203299 4 C -0.103773 5 C 0.165159 6 H 0.123602 7 H 0.112762 8 H 0.103528 9 H 0.112762 10 H 0.123602 11 H 0.299592 12 N -0.201921 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.288762 2 C 0.008989 3 C 0.306827 4 C 0.008989 5 C 0.288762 12 N 0.097670 Electronic spatial extent (au): = 433.1605 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8722 Tot= 1.8722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4043 YY= -20.5282 ZZ= -16.7596 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1736 YY= 3.7025 ZZ= 7.4711 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2117 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7579 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8369 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0049 YYYY= -204.4166 ZZZZ= -173.5919 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7585 XXZZ= -51.4856 YYZZ= -64.6867 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159905351929D+02 E-N=-9.985044850356D+02 KE= 2.461913138192D+02 Symmetry A1 KE= 1.602108307739D+02 Symmetry A2 KE= 2.340160016803D+00 Symmetry B1 KE= 5.025470521658D+00 Symmetry B2 KE= 7.861485250678D+01 Exact polarizability: 20.227 0.000 64.521 0.000 0.000 62.431 Approx polarizability: 30.181 0.000 108.838 0.000 0.000 107.321 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 --- -9.8450 -4.7891 -1.5927 -0.0008 -0.0004 -0.0003 Low frequencies --- 391.9124 404.2914 620.2237 Diagonal vibrational polarizability: 9.8520785 1.2914800 1.1327389 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 -- 391.9124 404.2914 620.2237 Red. masses -- 2.9456 2.7468 6.2546 Frc consts -- 0.2666 0.2645 1.4176 IR Inten -- 0.9868 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 0.20 0.00 0.00 0.51 0.00 0.00 0.00 0.01 0.25 7 1 0.29 0.00 0.00 -0.40 0.00 0.00 0.00 0.08 -0.25 8 1 -0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 9 1 0.29 0.00 0.00 0.40 0.00 0.00 0.00 -0.08 -0.25 10 1 0.20 0.00 0.00 -0.51 0.00 0.00 0.00 -0.01 0.25 11 1 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 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 -- 645.1465 676.7563 747.7441 Red. masses -- 6.2042 1.7591 1.5805 Frc consts -- 1.5214 0.4747 0.5207 IR Inten -- 0.2821 89.5358 82.4206 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 0.30 0.13 0.54 0.00 0.00 -0.16 0.00 0.00 7 1 0.00 -0.34 0.05 0.16 0.00 0.00 -0.51 0.00 0.00 8 1 0.00 0.22 0.00 0.49 0.00 0.00 -0.17 0.00 0.00 9 1 0.00 -0.34 -0.05 0.16 0.00 0.00 -0.51 0.00 0.00 10 1 0.00 0.30 -0.13 0.54 0.00 0.00 -0.16 0.00 0.00 11 1 0.00 -0.19 0.00 0.27 0.00 0.00 -0.59 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 -- 854.1278 882.8829 991.9868 Red. masses -- 1.2253 1.2602 1.2780 Frc consts -- 0.5267 0.5788 0.7409 IR Inten -- 10.8289 0.0000 1.5224 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 0.00 0.00 0.00 0.53 0.00 0.00 0.58 0.00 0.00 7 1 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 0.00 0.00 8 1 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 0.00 0.00 9 1 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 0.00 0.00 10 1 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 0.00 0.00 11 1 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 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 -- 1005.7428 1022.4723 1047.8235 Red. masses -- 1.3860 6.1867 4.2383 Frc consts -- 0.8260 3.8108 2.7417 IR Inten -- 0.0000 3.6550 0.4346 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 0.43 0.00 0.00 0.00 0.19 -0.01 0.00 -0.02 -0.45 7 1 -0.55 0.00 0.00 0.00 0.32 -0.24 0.00 -0.11 -0.25 8 1 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.37 9 1 0.55 0.00 0.00 0.00 -0.32 -0.24 0.00 0.11 -0.25 10 1 -0.43 0.00 0.00 0.00 -0.19 -0.01 0.00 0.02 -0.45 11 1 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.00 0.17 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 -- 1052.1877 1082.1958 1087.2007 Red. masses -- 1.3586 1.9514 1.7369 Frc consts -- 0.8862 1.3465 1.2096 IR Inten -- 0.4162 2.7432 4.2325 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 -0.10 0.00 0.00 0.00 0.30 -0.17 0.00 -0.10 0.35 7 1 0.44 0.00 0.00 0.00 -0.37 -0.45 0.00 -0.04 -0.32 8 1 -0.75 0.00 0.00 0.00 0.00 0.05 0.00 -0.57 0.00 9 1 0.44 0.00 0.00 0.00 0.37 -0.45 0.00 -0.04 0.32 10 1 -0.10 0.00 0.00 0.00 -0.30 -0.17 0.00 -0.10 -0.35 11 1 0.04 0.00 0.00 0.00 0.00 0.06 0.00 -0.38 0.00 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 -- 1199.6973 1228.8172 1299.8587 Red. masses -- 1.0923 1.1874 1.3929 Frc consts -- 0.9262 1.0564 1.3866 IR Inten -- 2.7107 1.7778 3.1767 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 -0.08 0.12 0.00 0.33 -0.43 0.00 0.30 -0.40 7 1 0.00 -0.25 -0.45 0.00 0.19 0.40 0.00 -0.01 -0.04 8 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.19 0.00 9 1 0.00 -0.25 0.45 0.00 -0.19 0.40 0.00 -0.01 0.04 10 1 0.00 -0.08 -0.12 0.00 -0.33 -0.43 0.00 0.30 0.40 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.65 0.00 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 -- 1374.1741 1416.1394 1523.6926 Red. masses -- 2.6417 1.4791 1.9690 Frc consts -- 2.9391 1.7477 2.6933 IR Inten -- 10.6318 3.0911 21.0802 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 -0.40 0.00 -0.10 0.21 0.00 0.22 -0.41 7 1 0.00 -0.07 -0.15 0.00 0.23 0.38 0.00 -0.19 -0.44 8 1 0.00 -0.44 0.00 0.00 0.45 0.00 0.00 0.00 -0.12 9 1 0.00 -0.07 0.15 0.00 0.23 -0.38 0.00 0.19 -0.44 10 1 0.00 0.31 0.40 0.00 -0.10 -0.21 0.00 -0.22 -0.41 11 1 0.00 -0.31 0.00 0.00 -0.50 0.00 0.00 0.00 -0.08 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 -- 1580.2634 1656.6172 1676.7408 Red. masses -- 2.0689 3.4693 4.7940 Frc consts -- 3.0440 5.6097 7.9410 IR Inten -- 47.8495 31.9079 33.8036 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 -0.26 0.25 0.00 -0.13 -0.07 0.00 0.35 -0.31 7 1 0.00 -0.16 -0.04 0.00 -0.02 -0.20 0.00 0.22 0.19 8 1 0.00 -0.48 0.00 0.00 0.23 0.00 0.00 0.00 0.15 9 1 0.00 -0.16 0.04 0.00 -0.02 0.20 0.00 -0.22 0.19 10 1 0.00 -0.26 -0.25 0.00 -0.13 0.07 0.00 -0.35 -0.31 11 1 0.00 -0.60 0.00 0.00 -0.78 0.00 0.00 0.00 -0.14 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 -- 3223.6687 3240.0735 3241.6329 Red. masses -- 1.0919 1.0919 1.0950 Frc consts -- 6.6857 6.7534 6.7795 IR Inten -- 0.2719 0.9246 10.9212 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 -0.05 -0.03 0.00 -0.26 -0.18 0.00 0.29 0.20 7 1 0.00 0.21 -0.12 0.00 0.55 -0.30 0.00 -0.49 0.27 8 1 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.34 9 1 0.00 -0.21 -0.12 0.00 0.55 0.30 0.00 0.49 0.27 10 1 0.00 0.05 -0.03 0.00 -0.26 0.18 0.00 -0.29 0.20 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -- 3252.2102 3253.5804 3569.5069 Red. masses -- 1.0983 1.1006 1.0806 Frc consts -- 6.8441 6.8646 8.1120 IR Inten -- 20.3207 0.3553 158.4994 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 0.52 0.36 0.00 0.50 0.35 0.00 0.01 0.01 7 1 0.00 0.28 -0.15 0.00 0.30 -0.17 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.28 0.15 0.00 -0.30 -0.17 0.00 0.00 0.00 10 1 0.00 0.52 -0.36 0.00 -0.50 0.35 0.00 -0.01 0.01 11 1 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 1.00 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 -- 312.05520 318.54791 630.60310 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) 0.27756 0.27190 0.13735 Rotational constants (GHZ): 5.78340 5.66553 2.86193 Zero-point vibrational energy 270651.3 (Joules/Mol) 64.68722 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 563.87 581.68 892.36 928.22 973.70 (Kelvin) 1075.84 1228.90 1270.27 1427.25 1447.04 1471.11 1507.58 1513.86 1557.04 1564.24 1726.09 1767.99 1870.20 1977.13 2037.51 2192.25 2273.64 2383.50 2412.45 4638.13 4661.74 4663.98 4679.20 4681.17 5135.72 Zero-point correction= 0.103086 (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 10.892 4.372 Vibration 1 0.759 1.487 0.993 Vibration 2 0.769 1.461 0.947 Vibration 3 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.855309D-35 -35.067877 -80.746771 Total V=0 0.222909D+13 12.348127 28.432614 Vib (Bot) 0.677997D-47 -47.168772 -108.610111 Vib (Bot) 1 0.457462D+00 -0.339645 -0.782061 Vib (Bot) 2 0.439472D+00 -0.357069 -0.822181 Vib (Bot) 3 0.235732D+00 -0.627582 -1.445062 Vib (V=0) 0.176698D+01 0.247232 0.569274 Vib (V=0) 1 0.117770D+01 0.071033 0.163560 Vib (V=0) 2 0.116568D+01 0.066581 0.153308 Vib (V=0) 3 0.105278D+01 0.022339 0.051437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.448123D+05 4.651398 10.710239 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000042858 0.000077036 2 6 0.000000000 -0.000012926 -0.000090415 3 6 0.000000000 0.000000000 0.000077040 4 6 0.000000000 0.000012926 -0.000090415 5 6 0.000000000 -0.000042858 0.000077036 6 1 0.000000000 -0.000012935 -0.000013045 7 1 0.000000000 0.000001131 0.000009803 8 1 0.000000000 0.000000000 -0.000026586 9 1 0.000000000 -0.000001131 0.000009803 10 1 0.000000000 0.000012935 -0.000013045 11 1 0.000000000 0.000000000 -0.000024095 12 7 0.000000000 0.000000000 0.000006882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090415 RMS 0.000033486 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 --- 0.05351 0.06185 0.06611 0.07120 0.08048 Eigenvalues --- 0.08067 0.10763 0.10900 0.18491 0.20074 Eigenvalues --- 0.20308 0.20652 0.20789 0.29591 0.40316 Eigenvalues --- 0.42020 0.71170 0.72416 0.86978 1.04792 Eigenvalues --- 1.09398 1.18862 1.19047 1.33656 1.38309 Angle between quadratic step and forces= 43.17 degrees. ClnCor: largest displacement from symmetrization is 1.25D-12 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 7.57D-29 for atom 11. 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 2.24915 0.00004 0.00000 0.00008 0.00008 2.24923 Z1 1.26025 0.00008 0.00000 0.00006 0.00006 1.26031 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.28978 -0.00001 0.00000 0.00003 0.00003 2.28981 Z2 -1.35438 -0.00009 0.00000 -0.00007 -0.00007 -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 -2.67492 0.00008 0.00000 0.00008 0.00008 -2.67483 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.28978 0.00001 0.00000 -0.00003 -0.00003 -2.28981 Z4 -1.35438 -0.00009 0.00000 -0.00007 -0.00007 -1.35445 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.24915 -0.00004 0.00000 -0.00008 -0.00008 -2.24923 Z5 1.26025 0.00008 0.00000 0.00006 0.00006 1.26031 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 3.92950 -0.00001 0.00000 0.00004 0.00004 3.92953 Z6 2.42942 -0.00001 0.00000 0.00002 0.00002 2.42945 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.08823 0.00000 0.00000 0.00006 0.00006 4.08829 Z7 -2.33325 0.00001 0.00000 0.00001 0.00001 -2.33324 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -4.72565 -0.00003 0.00000 0.00001 0.00001 -4.72564 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -4.08823 0.00000 0.00000 -0.00006 -0.00006 -4.08829 Z9 -2.33325 0.00001 0.00000 0.00001 0.00001 -2.33324 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -3.92950 0.00001 0.00000 -0.00004 -0.00004 -3.92953 Z10 2.42942 -0.00001 0.00000 0.00002 0.00002 2.42945 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z11 4.39549 -0.00002 0.00000 -0.00009 -0.00009 4.39541 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 2.47383 0.00001 0.00000 -0.00004 -0.00004 2.47380 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.754519D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d,p)|C5H6N1(1+)|WLL12 |21-Oct-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine scf=conver=9||Pytidinium frequency||1,1|C,0.,1.1902,0.6668 9535|C,0.,1.2117,-0.71670465|C,0.,0.,-1.41550465|C,0.,-1.2117,-0.71670 465|C,0.,-1.1902,0.66689535|H,0.,2.0794,1.28559535|H,0.,2.1634,-1.2347 0465|H,0.,0.,-2.50070465|H,0.,-2.1634,-1.23470465|H,0.,-2.0794,1.28559 535|H,0.,0.,2.32599535|N,0.,0.,1.30909535||Version=EM64W-G09RevD.01|St ate=1-A1|HF=-248.6680609|RMSD=2.316e-010|RMSF=3.349e-005|ZeroPoint=0.1 030856|Thermal=0.1074581|Dipole=0.,0.,0.7365646|DipoleDeriv=0.0803551, 0.,0.,0.,0.0601233,-0.1355861,0.,0.271448,0.3549996,-0.0407066,0.,0.,0 .,-0.0545961,-0.1774307,0.,-0.3776141,-0.216016,0.0370945,0.,0.,0.,0.2 596124,0.,0.,0.,0.3131909,-0.0407066,0.,0.,0.,-0.0545961,0.1774307,0., 0.3776141,-0.216016,0.0803551,0.,0.,0.,0.0601233,0.1355861,0.,-0.27144 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COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 14:45:08 2014.