Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4112. 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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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 16-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\pm1912\Imperial\Labs\Year 3\Comp\3rdyearlab\Project\Bo razine\pm1912_borazine_frequency\pm1912_borazine_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; ------------------ Borazine Frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.09502 -1.20956 0. H 2.29142 1.32295 0. H 0. 2.41912 0. H -2.29142 1.32295 0. H -2.09502 -1.20956 0. H 0. -2.6459 0. N -1.22058 -0.7047 0. N 0. 1.4094 0. N 1.22058 -0.7047 0. B -1.25648 0.72543 0. B 0. -1.45086 0. B 1.25648 0.72543 0. 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 1 0 2.095022 -1.209562 0.000000 2 1 0 2.291417 1.322950 0.000000 3 1 0 0.000000 2.419123 0.000000 4 1 0 -2.291417 1.322950 0.000000 5 1 0 -2.095022 -1.209562 0.000000 6 1 0 0.000000 -2.645900 0.000000 7 7 0 -1.220576 -0.704700 0.000000 8 7 0 0.000000 1.409400 0.000000 9 7 0 1.220576 -0.704700 0.000000 10 5 0 -1.256482 0.725430 0.000000 11 5 0 0.000000 -1.450861 0.000000 12 5 0 1.256482 0.725430 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540115 0.000000 3 H 4.190044 2.540115 0.000000 4 H 5.065023 4.582833 2.540115 0.000000 5 H 4.190044 5.065023 4.190044 2.540115 0.000000 6 H 2.540115 4.582833 5.065023 4.582833 2.540115 7 N 3.353815 4.055300 3.353815 2.293047 1.009723 8 N 3.353815 2.293047 1.009723 2.293047 3.353815 9 N 1.009723 2.293047 3.353815 4.055300 3.353815 10 B 3.869984 3.597863 2.108872 1.195039 2.108873 11 B 2.108872 3.597863 3.869984 3.597863 2.108872 12 B 2.108873 1.195039 2.108872 3.597863 3.869984 6 7 8 9 10 6 H 0.000000 7 N 2.293047 0.000000 8 N 4.055300 2.441152 0.000000 9 N 2.293047 2.441152 2.441152 0.000000 10 B 3.597863 1.430581 1.430581 2.860261 0.000000 11 B 1.195039 1.430581 2.860261 1.430581 2.512965 12 B 3.597863 2.860261 1.430581 1.430581 2.512965 11 12 11 B 0.000000 12 B 2.512965 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 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 1 0 -2.095022 -1.209562 0.000000 2 1 0 0.000000 -2.645900 0.000000 3 1 0 2.095022 -1.209562 0.000000 4 1 0 2.291417 1.322950 0.000000 5 1 0 0.000000 2.419123 0.000000 6 1 0 -2.291417 1.322950 0.000000 7 7 0 0.000000 1.409400 0.000000 8 7 0 1.220576 -0.704700 0.000000 9 7 0 -1.220576 -0.704700 0.000000 10 5 0 1.256482 0.725430 0.000000 11 5 0 -1.256482 0.725430 0.000000 12 5 0 0.000000 -1.450861 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689832 5.2689832 2.6344916 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 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 38 symmetry adapted basis functions of B1 symmetry. There are 18 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 197.7526548866 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-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') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. 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) = -242.684599092 A.U. after 12 cycles NFock= 12 Conv=0.65D-09 -V/T= 2.0096 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=33414918. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.44D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 5.80D+00 6.87D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.86D-01 8.93D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.34D-03 9.40D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.47D-05 8.62D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.26D-07 5.02D-05. 12 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.37D-10 4.23D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 5.82D-13 1.26D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74678 Alpha occ. eigenvalues -- -6.74678 -0.88856 -0.83515 -0.83515 -0.55135 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43402 -0.43402 -0.43201 Alpha occ. eigenvalues -- -0.38646 -0.36133 -0.31993 -0.31993 -0.27593 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08952 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12497 0.16898 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28694 0.34565 0.34565 Alpha virt. eigenvalues -- 0.42103 0.45502 0.45502 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50089 0.55308 0.55308 0.63683 0.67021 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79018 0.79018 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87421 0.88029 0.88497 0.88909 Alpha virt. eigenvalues -- 0.88909 1.02088 1.07221 1.07221 1.09348 Alpha virt. eigenvalues -- 1.11083 1.12899 1.20961 1.20961 1.24715 Alpha virt. eigenvalues -- 1.24715 1.30856 1.30856 1.31026 1.42173 Alpha virt. eigenvalues -- 1.42173 1.49851 1.66279 1.74481 1.74481 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84800 1.84800 1.91404 Alpha virt. eigenvalues -- 1.93282 1.93282 1.98906 2.14878 2.14878 Alpha virt. eigenvalues -- 2.29926 2.32510 2.33075 2.33075 2.34725 Alpha virt. eigenvalues -- 2.34725 2.35660 2.37699 2.37699 2.44112 Alpha virt. eigenvalues -- 2.47258 2.49618 2.49618 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71129 2.71129 2.73530 2.90051 2.90051 Alpha virt. eigenvalues -- 2.90137 3.11329 3.14812 3.14812 3.15231 Alpha virt. eigenvalues -- 3.44221 3.44221 3.56572 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02043 4.16626 4.16626 4.31318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455285 -0.003446 -0.000108 0.000008 -0.000108 -0.003446 2 H -0.003446 0.779599 -0.003446 -0.000098 0.000008 -0.000098 3 H -0.000108 -0.003446 0.455285 -0.003446 -0.000108 0.000008 4 H 0.000008 -0.000098 -0.003446 0.779599 -0.003446 -0.000098 5 H -0.000108 0.000008 -0.000108 -0.003446 0.455285 -0.003446 6 H -0.003446 -0.000098 0.000008 -0.000098 -0.003446 0.779599 7 N 0.002243 -0.000062 0.002243 -0.037325 0.356202 -0.037325 8 N 0.002243 -0.037325 0.356202 -0.037325 0.002243 -0.000062 9 N 0.356202 -0.037325 0.002243 -0.000062 0.002243 -0.037325 10 B 0.000833 0.002908 -0.030047 0.383124 -0.030047 0.002908 11 B -0.030047 0.002908 0.000833 0.002908 -0.030047 0.383124 12 B -0.030047 0.383124 -0.030047 0.002908 0.000833 0.002908 7 8 9 10 11 12 1 H 0.002243 0.002243 0.356202 0.000833 -0.030047 -0.030047 2 H -0.000062 -0.037325 -0.037325 0.002908 0.002908 0.383124 3 H 0.002243 0.356202 0.002243 -0.030047 0.000833 -0.030047 4 H -0.037325 -0.037325 -0.000062 0.383124 0.002908 0.002908 5 H 0.356202 0.002243 0.002243 -0.030047 -0.030047 0.000833 6 H -0.037325 -0.000062 -0.037325 0.002908 0.383124 0.002908 7 N 6.334877 -0.026639 -0.026639 0.460205 0.460205 -0.017050 8 N -0.026639 6.334877 -0.026639 0.460205 -0.017050 0.460205 9 N -0.026639 -0.026639 6.334877 -0.017050 0.460205 0.460205 10 B 0.460205 0.460205 -0.017050 3.477722 -0.009027 -0.009027 11 B 0.460205 -0.017050 0.460205 -0.009027 3.477722 -0.009027 12 B -0.017050 0.460205 0.460205 -0.009027 -0.009027 3.477722 Mulliken charges: 1 1 H 0.250389 2 H -0.086746 3 H 0.250389 4 H -0.086746 5 H 0.250389 6 H -0.086746 7 N -0.470935 8 N -0.470935 9 N -0.470935 10 B 0.307293 11 B 0.307293 12 B 0.307293 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220547 8 N -0.220547 9 N -0.220547 10 B 0.220547 11 B 0.220547 12 B 0.220547 APT charges: 1 1 H 0.188895 2 H -0.206425 3 H 0.188895 4 H -0.206423 5 H 0.188891 6 H -0.206423 7 N -0.820443 8 N -0.820452 9 N -0.820452 10 B 0.837972 11 B 0.837972 12 B 0.837990 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631552 8 N -0.631556 9 N -0.631556 10 B 0.631550 11 B 0.631550 12 B 0.631565 Electronic spatial extent (au): = 476.2266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2446 YY= -33.2446 ZZ= -36.8211 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1922 YY= 1.1922 ZZ= -2.3843 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3942 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3942 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8605 YYYY= -303.8605 ZZZZ= -36.6048 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2868 XXZZ= -61.7516 YYZZ= -61.7516 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977526548866D+02 E-N=-9.595079939883D+02 KE= 2.403805226658D+02 Symmetry A1 KE= 1.512553077658D+02 Symmetry A2 KE= 2.950920665746D+00 Symmetry B1 KE= 8.093714770371D+01 Symmetry B2 KE= 5.237146530552D+00 Exact polarizability: 62.443 0.000 62.443 0.000 0.000 27.641 Approx polarizability: 84.820 0.000 84.820 0.000 0.000 40.291 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 --- -5.3642 -5.3624 -4.5564 -0.0036 0.0115 0.0178 Low frequencies --- 289.6642 289.6650 404.4817 Diagonal vibrational polarizability: 7.3590800 7.3589581 14.1193580 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 E" E" A2" Frequencies -- 289.6642 289.6650 404.4817 Red. masses -- 2.9255 2.9255 1.9261 Frc consts -- 0.1446 0.1446 0.1857 IR Inten -- 0.0000 0.0000 23.5671 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 2 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 3 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 4 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 5 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 6 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 7 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 8 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 9 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 10 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 11 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 12 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 4 5 6 E' E' E" Frequencies -- 525.0960 525.0988 710.2470 Red. masses -- 6.4515 6.4515 1.1572 Frc consts -- 1.0481 1.0481 0.3439 IR Inten -- 0.6318 0.6320 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.20 0.00 0.32 0.13 0.00 0.00 0.00 0.77 2 1 0.07 -0.34 0.00 -0.24 -0.09 0.00 0.00 0.00 0.03 3 1 -0.16 0.24 0.00 0.28 -0.02 0.00 0.00 0.00 -0.57 4 1 0.04 -0.26 0.00 -0.33 -0.12 0.00 0.00 0.00 -0.13 5 1 -0.05 0.35 0.00 0.17 0.09 0.00 0.00 0.00 -0.21 6 1 0.13 -0.28 0.00 -0.31 -0.03 0.00 0.00 0.00 0.09 7 7 0.05 0.35 0.00 -0.17 0.09 0.00 0.00 0.00 0.02 8 7 -0.29 0.02 0.00 0.16 -0.24 0.00 0.00 0.00 0.05 9 7 0.17 -0.10 0.00 0.28 0.22 0.00 0.00 0.00 -0.07 10 5 -0.14 0.06 0.00 -0.28 -0.20 0.00 0.00 0.00 0.05 11 5 0.27 -0.05 0.00 -0.17 0.21 0.00 0.00 0.00 -0.04 12 5 -0.03 -0.35 0.00 0.13 -0.09 0.00 0.00 0.00 -0.01 7 8 9 E" A2" A1' Frequencies -- 710.2492 732.3895 864.5641 Red. masses -- 1.1572 1.2618 7.4073 Frc consts -- 0.3439 0.3988 3.2621 IR Inten -- 0.0000 59.9802 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 0.00 0.00 0.56 -0.36 -0.21 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 3 1 0.00 0.00 -0.57 0.00 0.00 0.56 0.36 -0.21 0.00 4 1 0.00 0.00 0.03 0.00 0.00 0.08 0.02 0.01 0.00 5 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 6 1 0.00 0.00 0.09 0.00 0.00 0.08 -0.02 0.01 0.00 7 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 8 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 -0.20 0.00 9 7 0.00 0.00 0.02 0.00 0.00 0.02 -0.35 -0.20 0.00 10 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 11 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 12 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 10 11 12 E" E" A2" Frequencies -- 927.7660 927.7664 937.0993 Red. masses -- 1.4798 1.4798 1.4555 Frc consts -- 0.7505 0.7505 0.7531 IR Inten -- 0.0000 0.0000 236.0438 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.28 2 1 0.00 0.00 0.75 0.00 0.00 -0.20 0.00 0.00 0.49 3 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.28 4 1 0.00 0.00 -0.20 0.00 0.00 0.75 0.00 0.00 0.49 5 1 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.28 6 1 0.00 0.00 -0.55 0.00 0.00 -0.55 0.00 0.00 0.49 7 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 8 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 9 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 10 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 11 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.10 12 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 13 14 15 ?A ?A ?A Frequencies -- 944.6908 944.6939 945.0556 Red. masses -- 1.6461 1.6461 5.7227 Frc consts -- 0.8655 0.8655 3.0114 IR Inten -- 0.0041 0.0040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.26 0.00 -0.04 -0.12 0.00 0.01 0.00 0.00 2 1 -0.18 -0.13 0.00 0.68 -0.03 0.00 0.00 0.42 0.00 3 1 0.17 0.16 0.00 0.06 0.23 0.00 -0.01 0.00 0.00 4 1 -0.37 0.57 0.00 -0.02 -0.23 0.00 -0.36 -0.21 0.00 5 1 -0.08 -0.09 0.00 0.31 -0.02 0.00 0.00 -0.01 0.00 6 1 0.33 0.38 0.00 0.16 0.48 0.00 0.36 -0.22 0.00 7 7 -0.01 -0.09 0.00 0.05 -0.02 0.00 0.00 0.01 0.00 8 7 0.07 0.00 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 9 7 -0.04 0.03 0.00 -0.07 -0.05 0.00 -0.01 0.00 0.00 10 5 -0.08 0.07 0.00 -0.10 -0.09 0.00 -0.34 -0.20 0.00 11 5 0.12 0.02 0.00 -0.04 0.11 0.00 0.34 -0.20 0.00 12 5 -0.03 -0.13 0.00 0.11 -0.03 0.00 0.00 0.40 0.00 16 17 18 A2' E' E' Frequencies -- 1052.0063 1080.7942 1080.7949 Red. masses -- 1.0305 1.2594 1.2594 Frc consts -- 0.6720 0.8668 0.8668 IR Inten -- 0.0000 0.2042 0.2044 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.26 0.00 0.05 -0.16 0.00 -0.31 0.51 0.00 2 1 0.49 0.00 0.00 -0.50 -0.01 0.00 0.13 -0.05 0.00 3 1 -0.15 -0.26 0.00 0.20 0.39 0.00 0.24 0.37 0.00 4 1 -0.25 0.43 0.00 -0.11 0.09 0.00 0.24 -0.44 0.00 5 1 0.30 0.00 0.00 0.60 -0.01 0.00 -0.16 -0.04 0.00 6 1 -0.25 -0.43 0.00 -0.21 -0.30 0.00 -0.15 -0.34 0.00 7 7 0.02 0.00 0.00 0.09 -0.01 0.00 -0.02 -0.03 0.00 8 7 -0.01 -0.02 0.00 0.01 0.07 0.00 0.06 0.05 0.00 9 7 -0.01 0.02 0.00 -0.02 -0.04 0.00 -0.05 0.08 0.00 10 5 0.00 -0.01 0.00 -0.05 -0.02 0.00 0.00 -0.03 0.00 11 5 0.00 0.01 0.00 -0.04 0.00 0.00 0.02 -0.03 0.00 12 5 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.7247 1314.1648 1400.3093 Red. masses -- 4.3010 1.4731 1.9475 Frc consts -- 3.9324 1.4989 2.2500 IR Inten -- 0.0000 0.0000 10.7673 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.33 0.00 -0.26 0.44 0.00 0.27 -0.52 0.00 2 1 0.29 0.00 0.00 -0.24 0.00 0.00 0.12 -0.10 0.00 3 1 0.19 0.33 0.00 -0.26 -0.44 0.00 -0.16 -0.41 0.00 4 1 -0.14 0.25 0.00 0.12 -0.21 0.00 0.20 -0.40 0.00 5 1 -0.39 0.00 0.00 0.51 0.00 0.00 0.16 -0.09 0.00 6 1 -0.14 -0.25 0.00 0.12 0.21 0.00 -0.10 -0.32 0.00 7 7 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.02 -0.08 0.00 8 7 0.07 0.13 0.00 0.05 0.09 0.00 0.08 0.02 0.00 9 7 0.07 -0.13 0.00 0.05 -0.09 0.00 -0.05 0.05 0.00 10 5 0.14 -0.25 0.00 0.01 -0.01 0.00 -0.11 0.16 0.00 11 5 0.14 0.25 0.00 0.01 0.01 0.00 0.12 0.10 0.00 12 5 -0.29 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.07 0.00 22 23 24 E' E' E' Frequencies -- 1400.3107 1492.4973 1492.4974 Red. masses -- 1.9476 4.2369 4.2369 Frc consts -- 2.2500 5.5607 5.5606 IR Inten -- 10.7724 494.1005 494.1027 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.09 0.00 0.31 -0.50 0.00 0.00 0.18 0.00 2 1 0.45 0.03 0.00 -0.06 -0.19 0.00 0.24 -0.05 0.00 3 1 0.27 0.34 0.00 -0.27 -0.34 0.00 -0.16 -0.40 0.00 4 1 0.15 -0.05 0.00 -0.16 0.18 0.00 -0.13 -0.15 0.00 5 1 0.59 0.02 0.00 0.16 0.09 0.00 -0.59 0.02 0.00 6 1 0.23 0.25 0.00 0.21 0.08 0.00 -0.03 0.22 0.00 7 7 -0.07 0.02 0.00 -0.07 0.09 0.00 0.27 0.02 0.00 8 7 0.02 -0.07 0.00 0.04 0.21 0.00 0.16 0.14 0.00 9 7 0.06 0.06 0.00 -0.12 0.25 0.00 0.12 -0.02 0.00 10 5 0.04 0.08 0.00 0.09 -0.24 0.00 -0.18 -0.02 0.00 11 5 -0.03 -0.15 0.00 0.01 -0.22 0.00 -0.20 -0.10 0.00 12 5 -0.20 0.02 0.00 0.07 -0.17 0.00 -0.26 -0.04 0.00 25 26 27 E' E' A1' Frequencies -- 2640.5426 2640.5430 2650.4628 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5135 4.5135 4.5568 IR Inten -- 283.6771 283.6766 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.00 0.78 0.00 0.00 0.21 0.00 0.00 0.57 0.00 3 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 4 1 0.18 0.10 0.00 0.68 0.39 0.00 -0.50 -0.29 0.00 5 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 1 -0.50 0.29 0.00 0.50 -0.29 0.00 0.50 -0.29 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 -0.02 -0.01 0.00 -0.06 -0.04 0.00 0.05 0.03 0.00 11 5 0.05 -0.03 0.00 -0.05 0.03 0.00 -0.05 0.03 0.00 12 5 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 28 29 30 A1' E' E' Frequencies -- 3641.7977 3643.6226 3643.6230 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4144 8.4175 8.4175 IR Inten -- 0.0000 39.7297 39.7314 Atom AN X Y Z X Y Z X Y Z 1 1 -0.50 -0.29 0.00 0.18 0.10 0.00 0.68 0.39 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.58 0.00 0.00 0.79 0.00 0.00 0.21 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 8 7 -0.04 0.02 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 9 7 0.04 0.02 0.00 -0.01 -0.01 0.00 -0.05 -0.03 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52173 342.52173 685.04345 X 0.86603 0.50000 0.00000 Y -0.50000 0.86603 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25287 0.25287 0.12644 Rotational constants (GHZ): 5.26898 5.26898 2.63449 Zero-point vibrational energy 245821.9 (Joules/Mol) 58.75285 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.76 416.76 581.96 755.50 755.50 (Kelvin) 1021.89 1021.89 1053.74 1243.91 1334.85 1334.85 1348.28 1359.20 1359.20 1359.72 1513.60 1555.02 1555.02 1792.32 1890.79 2014.73 2014.73 2147.37 2147.37 3799.15 3799.15 3813.42 5239.73 5242.35 5242.35 Zero-point correction= 0.093629 (Hartree/Particle) Thermal correction to Energy= 0.098838 Thermal correction to Enthalpy= 0.099783 Thermal correction to Gibbs Free Energy= 0.067195 Sum of electronic and zero-point Energies= -242.590970 Sum of electronic and thermal Energies= -242.585761 Sum of electronic and thermal Enthalpies= -242.584816 Sum of electronic and thermal Free Energies= -242.617404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.022 20.441 68.587 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.245 14.480 7.165 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.460 0.946 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.123739D-30 -30.907494 -71.167136 Total V=0 0.144077D+13 12.158594 27.996198 Vib (Bot) 0.254920D-42 -42.593595 -98.075378 Vib (Bot) 1 0.660311D+00 -0.180252 -0.415045 Vib (Bot) 2 0.660308D+00 -0.180253 -0.415048 Vib (Bot) 3 0.439203D+00 -0.357334 -0.822793 Vib (Bot) 4 0.305960D+00 -0.514335 -1.184301 Vib (Bot) 5 0.305958D+00 -0.514339 -1.184309 Vib (V=0) 0.296820D+01 0.472493 1.087956 Vib (V=0) 1 0.132826D+01 0.123282 0.283868 Vib (V=0) 2 0.132826D+01 0.123282 0.283866 Vib (V=0) 3 0.116551D+01 0.066515 0.153156 Vib (V=0) 4 0.108618D+01 0.035903 0.082671 Vib (V=0) 5 0.108618D+01 0.035903 0.082669 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169138D+05 4.228242 9.735888 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008959 0.000005172 0.000000000 2 1 0.000033340 0.000019249 0.000000000 3 1 0.000000000 -0.000010345 0.000000000 4 1 -0.000033340 0.000019249 0.000000000 5 1 0.000008959 0.000005172 0.000000000 6 1 0.000000000 -0.000038498 0.000000000 7 7 -0.000049810 -0.000028758 0.000000000 8 7 0.000000000 0.000057515 0.000000000 9 7 0.000049810 -0.000028758 0.000000000 10 5 0.000067230 -0.000038815 0.000000000 11 5 0.000000000 0.000077631 0.000000000 12 5 -0.000067230 -0.000038815 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077631 RMS 0.000030171 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 --- 0.00862 0.00862 0.01377 0.02654 0.03931 Eigenvalues --- 0.03931 0.04350 0.04722 0.04722 0.05460 Eigenvalues --- 0.05460 0.08141 0.08141 0.13847 0.16582 Eigenvalues --- 0.16583 0.17011 0.17472 0.22397 0.32878 Eigenvalues --- 0.32878 0.60016 0.60016 0.71546 0.74274 Eigenvalues --- 0.99841 0.99841 1.15166 1.15166 1.15401 Angle between quadratic step and forces= 33.41 degrees. ClnCor: largest displacement from symmetrization is 1.32D-09 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-15 for atom 5. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.95902 -0.00001 0.00000 0.00007 0.00007 3.95909 Y1 -2.28574 0.00001 0.00000 -0.00004 -0.00004 -2.28578 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.33015 0.00003 0.00000 0.00005 0.00005 4.33020 Y2 2.50001 0.00002 0.00000 0.00003 0.00003 2.50004 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 4.57148 -0.00001 0.00000 0.00008 0.00008 4.57156 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.33015 -0.00003 0.00000 -0.00005 -0.00005 -4.33020 Y4 2.50001 0.00002 0.00000 0.00003 0.00003 2.50004 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -3.95902 0.00001 0.00000 -0.00007 -0.00007 -3.95909 Y5 -2.28574 0.00001 0.00000 -0.00004 -0.00004 -2.28578 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -5.00003 -0.00004 0.00000 -0.00006 -0.00006 -5.00009 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.30655 -0.00005 0.00000 -0.00010 -0.00010 -2.30665 Y7 -1.33169 -0.00003 0.00000 -0.00006 -0.00006 -1.33175 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 2.66338 0.00006 0.00000 0.00012 0.00012 2.66350 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30655 0.00005 0.00000 0.00010 0.00010 2.30665 Y9 -1.33169 -0.00003 0.00000 -0.00006 -0.00006 -1.33175 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -2.37441 0.00007 0.00000 0.00009 0.00009 -2.37432 Y10 1.37086 -0.00004 0.00000 -0.00005 -0.00005 1.37081 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -2.74173 0.00008 0.00000 0.00011 0.00011 -2.74162 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.37441 -0.00007 0.00000 -0.00009 -0.00009 2.37432 Y12 1.37086 -0.00004 0.00000 -0.00005 -0.00005 1.37081 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-2.468597D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d,p)|B3H6N3|PM1912|16 -Nov-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine scf=conver=9||Borazine Frequency||0,1|H,2.0950221617,-1.20956 16071,0.|H,2.291416618,1.3229500034,0.|H,-0.0000000017,2.4191232171,0. |H,-2.2914166199,1.3229500002,0.|H,-2.09502216,-1.20956161,0.|H,0.0000 000019,-2.6459000036,0.|N,-1.2205762005,-0.7046999991,0.|N,-0.00000000 1,1.4093999965,0.|N,1.2205762015,-0.7046999974,0.|B,-1.2564824115,0.72 54304573,0.|B,0.000000001,-1.4508609165,0.|B,1.2564824105,0.7254304591 ,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845991|RMSD=6.486e- 010|RMSF=3.017e-005|ZeroPoint=0.0936286|Thermal=0.0988385|Dipole=0.,0. ,0.|DipoleDeriv=0.1409771,0.0237112,0.,0.0237189,0.1683547,0.,0.,0.,0. 2573547,-0.3054306,-0.1008945,0.,-0.1008945,-0.1889276,0.,0.,0.,-0.124 9169,0.1820481,0.0000065,0.,-0.0000012,0.1272837,0.,0.,0.,0.2573547,-0 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.,0.,0.00001034,0.,0.00003334,-0.00001925,0.,-0.00000896,-0.00000517,0 .,0.,0.00003850,0.,0.00004981,0.00002876,0.,0.,-0.00005752,0.,-0.00004 981,0.00002876,0.,-0.00006723,0.00003882,0.,0.,-0.00007763,0.,0.000067 23,0.00003882,0.|||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 16 14:30:31 2014.