Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4712. 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 19-Nov-2013 ****************************************** %chk=E:\3rdyearlab\Aromaticity\N+\Nbenz_for freq.chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-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; -------- optNfreq -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. -1.41564 C 0. 1.21179 -0.7167 C 0. 1.19015 0.66697 C 0. -1.19015 0.66697 C 0. -1.21179 -0.7167 H 0. 0. -2.50085 H 0. 2.16377 -1.23413 H 0. 2.07934 1.28564 H 0. 0. 2.32585 H 0. -2.07934 1.28564 H 0. -2.16377 -1.23413 N 0. 0. 1.30893 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 0.000000 -1.415642 2 6 0 0.000000 1.211786 -0.716698 3 6 0 0.000000 1.190145 0.666973 4 6 0 0.000000 -1.190145 0.666973 5 6 0 0.000000 -1.211786 -0.716698 6 1 0 0.000000 0.000000 -2.500846 7 1 0 0.000000 2.163772 -1.234131 8 1 0 0.000000 2.079337 1.285636 9 1 0 0.000000 0.000000 2.325853 10 1 0 0.000000 -2.079337 1.285636 11 1 0 0.000000 -2.163772 -1.234131 12 7 0 0.000000 0.000000 1.308934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398910 0.000000 3 C 2.398693 1.383840 0.000000 4 C 2.398693 2.771970 2.380290 0.000000 5 C 1.398910 2.423572 2.771970 1.383840 0.000000 6 H 1.085204 2.156759 3.384010 3.384010 2.156759 7 H 2.171372 1.083519 2.135918 3.855250 3.414986 8 H 3.408892 2.182198 1.083239 3.327500 3.852380 9 H 3.741495 3.274987 2.041648 2.041648 3.274987 10 H 3.408892 3.852380 3.327500 1.083239 2.182198 11 H 2.171372 3.414986 3.855250 2.135918 1.083519 12 N 2.724576 2.360426 1.352242 1.352242 2.360426 6 7 8 9 10 6 H 0.000000 7 H 2.507285 0.000000 8 H 4.319848 2.521181 0.000000 9 H 4.826699 4.165981 2.325015 0.000000 10 H 4.319848 4.934896 4.158674 2.325015 0.000000 11 H 2.507285 4.327544 4.934896 4.165981 2.521181 12 N 3.809780 3.339025 2.079468 1.016919 2.079468 11 12 11 H 0.000000 12 N 3.339025 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 0.000000 -1.415642 2 6 0 0.000000 1.211786 -0.716698 3 6 0 0.000000 1.190145 0.666973 4 6 0 0.000000 -1.190145 0.666973 5 6 0 0.000000 -1.211786 -0.716698 6 1 0 0.000000 0.000000 -2.500846 7 1 0 0.000000 2.163772 -1.234131 8 1 0 0.000000 2.079337 1.285636 9 1 0 0.000000 0.000000 2.325853 10 1 0 0.000000 -2.079337 1.285636 11 1 0 0.000000 -2.163772 -1.234131 12 7 0 0.000000 0.000000 1.308934 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831009 5.6656262 2.8618804 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 215.9896221050 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= 9.12D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -248.668073849 A.U. after 14 cycles NFock= 14 Conv=0.26D-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=33413401. 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 2.87D-04. 21 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 3.40D-09 7.62D-06. 4 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 2.92D-12 2.41D-07. 1 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 1.73D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-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 -10.45805 -10.45804 -10.41811 -10.40824 Alpha occ. eigenvalues -- -10.40823 -1.21407 -1.02627 -0.99323 -0.86405 Alpha occ. eigenvalues -- -0.85983 -0.79013 -0.70594 -0.69952 -0.66588 Alpha occ. eigenvalues -- -0.65084 -0.64067 -0.57740 -0.57433 -0.50844 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12818 -0.07319 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03527 -0.00495 0.01200 0.06135 Alpha virt. eigenvalues -- 0.08177 0.09929 0.10518 0.22784 0.25357 Alpha virt. eigenvalues -- 0.31049 0.32160 0.34492 0.36224 0.38381 Alpha virt. eigenvalues -- 0.38780 0.39753 0.40259 0.41018 0.43116 Alpha virt. eigenvalues -- 0.45704 0.49002 0.59053 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63203 0.64883 0.70352 0.71890 Alpha virt. eigenvalues -- 0.76125 0.78770 0.86486 0.90185 0.94540 Alpha virt. eigenvalues -- 0.96119 1.01904 1.05305 1.05614 1.17130 Alpha virt. eigenvalues -- 1.17288 1.19576 1.19720 1.22932 1.27449 Alpha virt. eigenvalues -- 1.49181 1.52415 1.55291 1.67949 1.68147 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76370 1.76523 1.77662 Alpha virt. eigenvalues -- 1.81695 1.87614 1.91160 2.06881 2.08225 Alpha virt. eigenvalues -- 2.13626 2.15860 2.16480 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20807 2.22533 2.22917 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27925 2.36161 2.39381 2.39825 2.45313 Alpha virt. eigenvalues -- 2.57583 2.60417 2.61721 2.83165 2.85820 Alpha virt. eigenvalues -- 2.90804 3.03114 3.03178 3.04326 3.17191 Alpha virt. eigenvalues -- 3.28348 3.32201 3.75442 3.86416 3.94841 Alpha virt. eigenvalues -- 3.98241 4.13673 4.22311 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757961 0.514011 -0.034411 -0.034411 0.514011 0.381153 2 C 0.514011 4.781434 0.544355 -0.035848 -0.018867 -0.034055 3 C -0.034411 0.544355 4.712221 -0.053562 -0.035848 0.004482 4 C -0.034411 -0.035848 -0.053562 4.712221 0.544355 0.004482 5 C 0.514011 -0.018867 -0.035848 0.544355 4.781434 -0.034055 6 H 0.381153 -0.034055 0.004482 0.004482 -0.034055 0.496667 7 H -0.026765 0.384675 -0.034464 0.000292 0.003879 -0.004558 8 H 0.003233 -0.024924 0.382046 0.003087 0.000146 -0.000107 9 H -0.000052 0.003912 -0.027784 -0.027784 0.003912 0.000013 10 H 0.003233 0.000146 0.003087 0.382046 -0.024924 -0.000107 11 H -0.026765 0.003879 0.000292 -0.034464 0.384675 -0.004558 12 N -0.042660 -0.013254 0.360942 0.360942 -0.013254 -0.000012 7 8 9 10 11 12 1 C -0.026765 0.003233 -0.000052 0.003233 -0.026765 -0.042660 2 C 0.384675 -0.024924 0.003912 0.000146 0.003879 -0.013254 3 C -0.034464 0.382046 -0.027784 0.003087 0.000292 0.360942 4 C 0.000292 0.003087 -0.027784 0.382046 -0.034464 0.360942 5 C 0.003879 0.000146 0.003912 -0.024924 0.384675 -0.013254 6 H -0.004558 -0.000107 0.000013 -0.000107 -0.004558 -0.000012 7 H 0.487322 -0.003081 -0.000105 0.000009 -0.000109 0.003386 8 H -0.003081 0.473733 -0.004812 -0.000135 0.000009 -0.040615 9 H -0.000105 -0.004812 0.358402 -0.004812 -0.000105 0.357173 10 H 0.000009 -0.000135 -0.004812 0.473733 -0.003081 -0.040615 11 H -0.000109 0.000009 -0.000105 -0.003081 0.487322 0.003386 12 N 0.003386 -0.040615 0.357173 -0.040615 0.003386 6.536974 Mulliken charges: 1 1 C -0.008538 2 C -0.105465 3 C 0.178643 4 C 0.178643 5 C -0.105465 6 H 0.190655 7 H 0.189518 8 H 0.211419 9 H 0.342044 10 H 0.211419 11 H 0.189518 12 N -0.472393 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182117 2 C 0.084053 3 C 0.390063 4 C 0.390063 5 C 0.084053 12 N -0.130349 APT charges: 1 1 C 0.203268 2 C -0.103744 3 C 0.165048 4 C 0.165048 5 C -0.103744 6 H 0.103580 7 H 0.112756 8 H 0.123601 9 H 0.299539 10 H 0.123601 11 H 0.112756 12 N -0.201710 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.306848 2 C 0.009012 3 C 0.288649 4 C 0.288649 5 C 0.009012 12 N 0.097828 Electronic spatial extent (au): = 433.1663 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8727 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4046 YY= -20.5257 ZZ= -16.7620 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1738 YY= 3.7051 ZZ= 7.4688 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2110 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7593 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8383 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0057 YYYY= -204.3977 ZZZZ= -173.5988 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7613 XXZZ= -51.4851 YYZZ= -64.6993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159896221050D+02 E-N=-9.985023104970D+02 KE= 2.461911240584D+02 Symmetry A1 KE= 1.602107675470D+02 Symmetry A2 KE= 2.340152624526D+00 Symmetry B1 KE= 5.025402969134D+00 Symmetry B2 KE= 7.861480091767D+01 Exact polarizability: 20.227 0.000 64.529 0.000 0.000 62.431 Approx polarizability: 30.181 0.000 108.851 0.000 0.000 107.318 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 --- -7.2801 -0.0008 0.0004 0.0006 17.3641 18.5605 Low frequencies --- 392.5055 404.0587 620.4783 Diagonal vibrational polarizability: 9.8318714 1.2921586 1.1322974 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 -- 392.5051 404.0587 620.4783 Red. masses -- 2.9475 2.7455 6.2545 Frc consts -- 0.2675 0.2641 1.4187 IR Inten -- 0.9627 0.0000 0.0144 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 2 6 -0.14 0.00 0.00 0.20 0.00 0.00 0.00 0.23 0.03 3 6 -0.11 0.00 0.00 -0.19 0.00 0.00 0.00 0.20 -0.03 4 6 -0.11 0.00 0.00 0.19 0.00 0.00 0.00 -0.20 -0.03 5 6 -0.14 0.00 0.00 -0.20 0.00 0.00 0.00 -0.23 0.03 6 1 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 7 1 -0.29 0.00 0.00 0.40 0.00 0.00 0.00 0.08 -0.25 8 1 -0.20 0.00 0.00 -0.51 0.00 0.00 0.00 0.01 0.25 9 1 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 10 1 -0.20 0.00 0.00 0.51 0.00 0.00 0.00 -0.01 0.25 11 1 -0.29 0.00 0.00 -0.40 0.00 0.00 0.00 -0.08 -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 -- 645.2495 676.9232 747.7744 Red. masses -- 6.2040 1.7607 1.5793 Frc consts -- 1.5219 0.4754 0.5203 IR Inten -- 0.2825 89.0507 82.2869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.00 0.05 0.00 0.00 0.11 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 -0.23 -0.22 0.08 0.00 0.00 0.12 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 0.23 -0.11 0.00 0.00 -0.06 0.00 0.00 6 1 0.00 -0.22 0.00 0.49 0.00 0.00 -0.17 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 -0.30 -0.13 0.54 0.00 0.00 -0.16 0.00 0.00 9 1 0.00 0.19 0.00 0.26 0.00 0.00 -0.59 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 0.34 0.05 0.16 0.00 0.00 -0.51 0.00 0.00 12 7 0.00 -0.15 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 7 8 9 B1 A2 B1 Frequencies -- 855.1363 882.3381 991.9502 Red. masses -- 1.2250 1.2600 1.2774 Frc consts -- 0.5278 0.5779 0.7405 IR Inten -- 11.4181 0.0000 1.5974 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.00 0.06 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 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 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 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 6 1 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 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 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 0.00 0.00 9 1 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 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 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 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 -- 1005.3116 1022.5396 1047.8208 Red. masses -- 1.3867 6.2001 4.2371 Frc consts -- 0.8257 3.8196 2.7409 IR Inten -- 0.0000 3.6037 0.4449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.35 2 6 -0.10 0.00 0.00 0.00 0.32 -0.18 0.00 0.01 -0.06 3 6 0.08 0.00 0.00 0.00 0.13 0.03 0.00 -0.19 -0.17 4 6 -0.08 0.00 0.00 0.00 -0.13 0.03 0.00 0.19 -0.17 5 6 0.10 0.00 0.00 0.00 -0.32 -0.18 0.00 -0.01 -0.06 6 1 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.37 7 1 0.55 0.00 0.00 0.00 0.32 -0.24 0.00 -0.10 -0.25 8 1 -0.43 0.00 0.00 0.00 0.18 0.00 0.00 -0.02 -0.45 9 1 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.00 0.17 10 1 0.43 0.00 0.00 0.00 -0.18 0.00 0.00 0.02 -0.45 11 1 -0.55 0.00 0.00 0.00 -0.32 -0.24 0.00 0.10 -0.25 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 -- 1052.1271 1082.4736 1087.2332 Red. masses -- 1.3592 1.9473 1.7359 Frc consts -- 0.8865 1.3444 1.2090 IR Inten -- 0.3986 2.7524 4.2443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.00 0.00 0.00 -0.04 0.00 -0.10 0.00 2 6 0.08 0.00 0.00 0.00 0.12 0.02 0.00 0.08 -0.07 3 6 -0.01 0.00 0.00 0.00 -0.15 -0.02 0.00 0.08 0.08 4 6 -0.01 0.00 0.00 0.00 0.15 -0.02 0.00 0.08 -0.08 5 6 0.08 0.00 0.00 0.00 -0.12 0.02 0.00 0.08 0.07 6 1 0.75 0.00 0.00 0.00 0.00 -0.05 0.00 -0.57 0.00 7 1 -0.44 0.00 0.00 0.00 0.37 0.45 0.00 -0.04 -0.31 8 1 0.10 0.00 0.00 0.00 -0.30 0.17 0.00 -0.10 0.35 9 1 -0.04 0.00 0.00 0.00 0.00 -0.06 0.00 -0.38 0.00 10 1 0.10 0.00 0.00 0.00 0.30 0.17 0.00 -0.10 -0.35 11 1 -0.44 0.00 0.00 0.00 -0.37 0.45 0.00 -0.04 0.31 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 -- 1199.4732 1228.9514 1300.2021 Red. masses -- 1.0925 1.1873 1.3875 Frc consts -- 0.9261 1.0565 1.3820 IR Inten -- 2.7155 1.7914 3.1368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 -0.02 -0.04 0.00 0.00 -0.05 0.00 -0.02 -0.02 3 6 0.00 -0.01 0.01 0.00 -0.06 0.05 0.00 -0.06 0.05 4 6 0.00 -0.01 -0.01 0.00 0.06 0.05 0.00 -0.06 -0.05 5 6 0.00 -0.02 0.04 0.00 0.00 -0.05 0.00 -0.02 0.02 6 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 7 1 0.00 -0.25 -0.45 0.00 -0.19 -0.40 0.00 0.01 0.04 8 1 0.00 -0.08 0.12 0.00 -0.33 0.43 0.00 -0.30 0.40 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 10 1 0.00 -0.08 -0.12 0.00 0.33 0.43 0.00 -0.30 -0.40 11 1 0.00 -0.25 0.45 0.00 0.19 -0.40 0.00 0.01 -0.04 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 -- 1374.2276 1415.9348 1523.8293 Red. masses -- 2.6618 1.4783 1.9721 Frc consts -- 2.9617 1.7462 2.6981 IR Inten -- 10.7020 3.0856 21.2397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.00 -0.02 0.00 0.00 0.00 -0.10 2 6 0.00 -0.05 -0.10 0.00 -0.05 -0.13 0.00 0.10 0.11 3 6 0.00 -0.10 0.17 0.00 0.02 0.02 0.00 -0.10 0.07 4 6 0.00 -0.10 -0.17 0.00 0.02 -0.02 0.00 0.10 0.07 5 6 0.00 -0.05 0.10 0.00 -0.05 0.13 0.00 -0.10 0.11 6 1 0.00 -0.44 0.00 0.00 0.45 0.00 0.00 0.00 -0.12 7 1 0.00 -0.07 -0.15 0.00 0.23 0.39 0.00 -0.19 -0.44 8 1 0.00 0.31 -0.40 0.00 -0.10 0.21 0.00 0.22 -0.41 9 1 0.00 -0.31 0.00 0.00 -0.49 0.00 0.00 0.00 -0.08 10 1 0.00 0.31 0.40 0.00 -0.10 -0.21 0.00 -0.22 -0.41 11 1 0.00 -0.07 0.15 0.00 0.23 -0.39 0.00 0.19 -0.44 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 -- 1580.1887 1656.6847 1676.8928 Red. masses -- 2.0718 3.4660 4.7952 Frc consts -- 3.0479 5.6048 7.9445 IR Inten -- 47.8919 31.8629 33.6623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.00 0.00 0.22 0.00 0.00 0.00 0.12 2 6 0.00 -0.08 0.06 0.00 -0.13 -0.10 0.00 -0.05 -0.26 3 6 0.00 0.02 -0.13 0.00 0.14 0.01 0.00 -0.09 0.28 4 6 0.00 0.02 0.13 0.00 0.14 -0.01 0.00 0.09 0.28 5 6 0.00 -0.08 -0.06 0.00 -0.13 0.10 0.00 0.05 -0.26 6 1 0.00 -0.48 0.00 0.00 -0.23 0.00 0.00 0.00 0.15 7 1 0.00 -0.16 -0.04 0.00 0.02 0.20 0.00 0.22 0.19 8 1 0.00 -0.26 0.25 0.00 0.13 0.07 0.00 0.35 -0.32 9 1 0.00 -0.60 0.00 0.00 0.78 0.00 0.00 0.00 -0.14 10 1 0.00 -0.26 -0.25 0.00 0.13 -0.07 0.00 -0.35 -0.32 11 1 0.00 -0.16 0.04 0.00 0.02 -0.20 0.00 -0.22 0.19 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 -- 3224.6140 3241.0845 3242.5898 Red. masses -- 1.0920 1.0918 1.0949 Frc consts -- 6.6898 6.7573 6.7829 IR Inten -- 0.2825 0.7455 10.9723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 2 6 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 -0.04 0.02 3 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.03 0.02 4 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.03 0.02 5 6 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.04 0.02 6 1 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 -0.33 7 1 0.00 0.21 -0.12 0.00 0.55 -0.30 0.00 0.49 -0.26 8 1 0.00 -0.05 -0.03 0.00 -0.27 -0.19 0.00 -0.30 -0.21 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.05 -0.03 0.00 -0.27 0.19 0.00 0.30 -0.21 11 1 0.00 -0.21 -0.12 0.00 0.55 0.30 0.00 -0.49 -0.26 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 -- 3252.8336 3254.2340 3568.7351 Red. masses -- 1.0983 1.1007 1.0806 Frc consts -- 6.8470 6.8677 8.1086 IR Inten -- 20.5008 0.2719 158.3927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.04 -0.03 0.00 -0.04 -0.03 0.00 0.00 0.00 4 6 0.00 -0.04 0.03 0.00 0.04 -0.03 0.00 0.00 0.00 5 6 0.00 -0.02 -0.02 0.00 0.03 0.02 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 7 1 0.00 0.29 -0.16 0.00 0.31 -0.17 0.00 0.00 0.00 8 1 0.00 0.51 0.36 0.00 0.49 0.34 0.00 0.01 0.01 9 1 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 1.00 10 1 0.00 0.51 -0.36 0.00 -0.49 0.34 0.00 -0.01 0.01 11 1 0.00 0.29 0.16 0.00 -0.31 -0.17 0.00 0.00 0.00 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 -- 312.07154 318.54223 630.61377 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): 5.78310 5.66563 2.86188 Zero-point vibrational energy 270681.4 (Joules/Mol) 64.69441 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 564.73 581.35 892.73 928.37 973.94 (Kelvin) 1075.88 1230.35 1269.49 1427.19 1446.42 1471.20 1507.58 1513.77 1557.44 1564.28 1725.77 1768.18 1870.70 1977.20 2037.21 2192.45 2273.54 2383.60 2412.67 4639.49 4663.19 4665.36 4680.10 4682.11 5134.61 Zero-point correction= 0.103097 (Hartree/Particle) Thermal correction to Energy= 0.107469 Thermal correction to Enthalpy= 0.108413 Thermal correction to Gibbs Free Energy= 0.076252 Sum of electronic and zero-point Energies= -248.564977 Sum of electronic and thermal Energies= -248.560605 Sum of electronic and thermal Enthalpies= -248.559661 Sum of electronic and thermal Free Energies= -248.591822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.438 16.851 67.689 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.264 Vibrational 65.660 10.890 4.370 Vibration 1 0.760 1.486 0.991 Vibration 2 0.769 1.461 0.948 Vibration 3 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.844614D-35 -35.073342 -80.759354 Total V=0 0.222808D+13 12.347930 28.432160 Vib (Bot) 0.669502D-47 -47.174248 -108.622720 Vib (Bot) 1 0.456577D+00 -0.340486 -0.783999 Vib (Bot) 2 0.439801D+00 -0.356744 -0.821433 Vib (Bot) 3 0.235571D+00 -0.627877 -1.445741 Vib (V=0) 0.176614D+01 0.247024 0.568794 Vib (V=0) 1 0.117710D+01 0.070813 0.163052 Vib (V=0) 2 0.116590D+01 0.066662 0.153495 Vib (V=0) 3 0.105272D+01 0.022311 0.051373 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.448135D+05 4.651409 10.710264 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000151555 2 6 0.000000000 -0.000121770 -0.000014985 3 6 0.000000000 0.000108127 -0.000112711 4 6 0.000000000 -0.000108127 -0.000112711 5 6 0.000000000 0.000121770 -0.000014985 6 1 0.000000000 0.000000000 -0.000024317 7 1 0.000000000 -0.000016877 -0.000058548 8 1 0.000000000 -0.000002426 0.000009293 9 1 0.000000000 0.000000000 -0.000039769 10 1 0.000000000 0.000002426 0.000009293 11 1 0.000000000 0.000016877 -0.000058548 12 7 0.000000000 0.000000000 0.000266435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266435 RMS 0.000071226 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 --- 0.01369 0.01379 0.02980 0.03193 0.05234 Eigenvalues --- 0.05350 0.06185 0.06611 0.07119 0.08045 Eigenvalues --- 0.08075 0.10768 0.10905 0.18493 0.20078 Eigenvalues --- 0.20325 0.20643 0.20794 0.29589 0.40334 Eigenvalues --- 0.42032 0.71164 0.72464 0.87026 1.04839 Eigenvalues --- 1.09429 1.18865 1.19080 1.33701 1.38356 Angle between quadratic step and forces= 63.26 degrees. ClnCor: largest displacement from symmetrization is 1.98D-12 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.30D-29 for atom 9. TrRot= 0.000000 0.000000 0.000079 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -2.67518 0.00015 0.00000 0.00031 0.00039 -2.67479 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.28994 -0.00012 0.00000 -0.00019 -0.00019 2.28975 Z2 -1.35436 -0.00001 0.00000 -0.00001 0.00006 -1.35430 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 2.24905 0.00011 0.00000 0.00015 0.00015 2.24920 Z3 1.26040 -0.00011 0.00000 -0.00004 0.00004 1.26044 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.24905 -0.00011 0.00000 -0.00015 -0.00015 -2.24920 Z4 1.26040 -0.00011 0.00000 -0.00004 0.00004 1.26044 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.28994 0.00012 0.00000 0.00019 0.00019 -2.28975 Z5 -1.35436 -0.00001 0.00000 -0.00001 0.00006 -1.35430 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 -4.72591 -0.00002 0.00000 0.00024 0.00032 -4.72560 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.08894 -0.00002 0.00000 -0.00069 -0.00069 4.08825 Z7 -2.33217 -0.00006 0.00000 -0.00101 -0.00093 -2.33310 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 3.92938 0.00000 0.00000 0.00015 0.00015 3.92953 Z8 2.42950 0.00001 0.00000 -0.00003 0.00005 2.42955 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 4.39523 -0.00004 0.00000 0.00029 0.00037 4.39560 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -3.92938 0.00000 0.00000 -0.00015 -0.00015 -3.92953 Z10 2.42950 0.00001 0.00000 -0.00003 0.00005 2.42955 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -4.08894 0.00002 0.00000 0.00069 0.00069 -4.08825 Z11 -2.33217 -0.00006 0.00000 -0.00101 -0.00093 -2.33310 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 2.47353 0.00027 0.00000 0.00039 0.00047 2.47400 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-1.809016D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-134|Freq|RB3LYP|6-31G(d,p)|C5H6N1(1+)|JK191 1|19-Nov-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||optNfreq|| 1,1|C,0.,0.,-1.415642|C,0.,1.211786,-0.716698|C,0.,1.190145,0.666973|C ,0.,-1.190145,0.666973|C,0.,-1.211786,-0.716698|H,0.,0.,-2.500846|H,0. ,2.163772,-1.234131|H,0.,2.079337,1.285636|H,0.,0.,2.325853|H,0.,-2.07 9337,1.285636|H,0.,-2.163772,-1.234131|N,0.,0.,1.308934||Version=EM64W -G09RevD.01|State=1-A1|HF=-248.6680738|RMSD=2.593e-009|RMSF=7.123e-005 |ZeroPoint=0.1030971|Thermal=0.1074688|Dipole=0.,0.,0.7367946|DipoleDe riv=0.0370714,0.,0.,0.,0.2594261,0.,0.,0.,0.3133078,-0.0407251,0.,0.,0 .,-0.0544699,-0.1774332,0.,-0.3778339,-0.2160369,0.0802409,0.,0.,0.,0. 0600351,-0.1354395,0.,0.2717759,0.3548695,0.0802409,0.,0.,0.,0.0600351 ,0.1354395,0.,-0.2717759,0.3548695,-0.0407251,0.,0.,0.,-0.0544699,0.17 74332,0.,0.3778339,-0.2160369,0.126833,0.,0.,0.,0.1021169,0.,0.,0.,0.0 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Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 16:41:32 2013.