Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4520. 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 15-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pa2612\3rd year lab\borazine\PA_borazine_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; ------------------ borazine frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.41917 0. H -2.09506 -1.20958 0. H 2.09506 -1.20958 0. N -1.22063 -0.70473 0. N 0. 1.40946 0. N 1.22063 -0.70473 0. B 0. -1.45081 0. H 0. -2.64593 0. B -1.25643 0.7254 0. H -2.29145 1.32297 0. B 1.25643 0.7254 0. H 2.29145 1.32297 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 0.000000 2.419169 0.000000 2 1 0 -2.095062 -1.209585 0.000000 3 1 0 2.095062 -1.209585 0.000000 4 7 0 -1.220630 -0.704731 0.000000 5 7 0 0.000000 1.409462 0.000000 6 7 0 1.220630 -0.704731 0.000000 7 5 0 0.000000 -1.450805 0.000000 8 1 0 0.000000 -2.645934 0.000000 9 5 0 -1.256434 0.725403 0.000000 10 1 0 -2.291446 1.322967 0.000000 11 5 0 1.256434 0.725403 0.000000 12 1 0 2.291446 1.322967 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.190124 0.000000 3 H 4.190124 4.190124 0.000000 4 N 3.353907 1.009708 3.353907 0.000000 5 N 1.009708 3.353907 3.353907 2.441260 0.000000 6 N 3.353907 3.353907 1.009708 2.441260 2.441260 7 B 3.869975 2.108903 2.108903 1.430582 2.860267 8 H 5.065103 2.540154 2.540154 2.293078 4.055396 9 B 2.108903 2.108903 3.869975 1.430582 1.430582 10 H 2.540154 2.540154 5.065103 2.293078 2.293078 11 B 2.108903 3.869975 2.108903 2.860267 1.430582 12 H 2.540154 5.065103 2.540154 4.055396 2.293078 6 7 8 9 10 6 N 0.000000 7 B 1.430582 0.000000 8 H 2.293078 1.195129 0.000000 9 B 2.860267 2.512868 3.597852 0.000000 10 H 4.055396 3.597852 4.582892 1.195129 0.000000 11 B 1.430582 2.512868 3.597852 2.512868 3.597852 12 H 2.293078 3.597852 4.582892 3.597852 4.582892 11 12 11 B 0.000000 12 H 1.195129 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 -2.095062 -1.209585 0.000000 2 1 0 0.000000 2.419169 0.000000 3 1 0 2.095062 -1.209585 0.000000 4 7 0 0.000000 1.409462 0.000000 5 7 0 -1.220630 -0.704731 0.000000 6 7 0 1.220630 -0.704731 0.000000 7 5 0 1.256434 0.725403 0.000000 8 1 0 2.291446 1.322967 0.000000 9 5 0 -1.256434 0.725403 0.000000 10 1 0 -2.291446 1.322967 0.000000 11 5 0 0.000000 -1.450805 0.000000 12 1 0 0.000000 -2.645934 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688949 5.2688949 2.6344475 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 197.7509588806 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) = -242.684599208 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= 5.85D+00 6.50D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 2.16D-01 8.85D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 3.87D-03 9.97D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 3.10D-05 7.81D-04. 14 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.40D-07 6.13D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 3.40D-10 2.77D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 5.38D-13 9.85D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 102 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 -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43404 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28692 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45505 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12894 1.20964 1.20964 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30851 1.30851 1.31024 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84802 1.84802 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98905 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49609 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11333 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44212 3.44212 3.56578 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16629 4.31307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455252 -0.000107 -0.000107 0.002242 0.356214 0.002242 2 H -0.000107 0.455252 -0.000107 0.356214 0.002242 0.002242 3 H -0.000107 -0.000107 0.455252 0.002242 0.002242 0.356214 4 N 0.002242 0.356214 0.002242 6.334863 -0.026621 -0.026621 5 N 0.356214 0.002242 0.002242 -0.026621 6.334863 -0.026621 6 N 0.002242 0.002242 0.356214 -0.026621 -0.026621 6.334863 7 B 0.000833 -0.030045 -0.030045 0.460195 -0.017051 0.460195 8 H 0.000008 -0.003445 -0.003445 -0.037329 -0.000062 -0.037329 9 B -0.030045 -0.030045 0.000833 0.460195 0.460195 -0.017051 10 H -0.003445 -0.003445 0.000008 -0.037329 -0.037329 -0.000062 11 B -0.030045 0.000833 -0.030045 -0.017051 0.460195 0.460195 12 H -0.003445 0.000008 -0.003445 -0.000062 -0.037329 -0.037329 7 8 9 10 11 12 1 H 0.000833 0.000008 -0.030045 -0.003445 -0.030045 -0.003445 2 H -0.030045 -0.003445 -0.030045 -0.003445 0.000833 0.000008 3 H -0.030045 -0.003445 0.000833 0.000008 -0.030045 -0.003445 4 N 0.460195 -0.037329 0.460195 -0.037329 -0.017051 -0.000062 5 N -0.017051 -0.000062 0.460195 -0.037329 0.460195 -0.037329 6 N 0.460195 -0.037329 -0.017051 -0.000062 0.460195 -0.037329 7 B 3.477723 0.383122 -0.009024 0.002909 -0.009024 0.002909 8 H 0.383122 0.779632 0.002909 -0.000098 0.002909 -0.000098 9 B -0.009024 0.002909 3.477723 0.383122 -0.009024 0.002909 10 H 0.002909 -0.000098 0.383122 0.779632 0.002909 -0.000098 11 B -0.009024 0.002909 -0.009024 0.002909 3.477723 0.383122 12 H 0.002909 -0.000098 0.002909 -0.000098 0.383122 0.779632 Mulliken charges: 1 1 H 0.250406 2 H 0.250406 3 H 0.250406 4 N -0.470938 5 N -0.470938 6 N -0.470938 7 B 0.307302 8 H -0.086771 9 B 0.307302 10 H -0.086771 11 B 0.307302 12 H -0.086771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.220532 5 N -0.220532 6 N -0.220532 7 B 0.220532 9 B 0.220532 11 B 0.220532 APT charges: 1 1 H 0.188940 2 H 0.188936 3 H 0.188940 4 N -0.820495 5 N -0.820504 6 N -0.820504 7 B 0.838017 8 H -0.206457 9 B 0.838017 10 H -0.206457 11 B 0.838035 12 H -0.206460 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 4 N -0.631559 5 N -0.631564 6 N -0.631564 7 B 0.631559 9 B 0.631559 11 B 0.631575 Electronic spatial extent (au): = 476.2371 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= -33.2458 YY= -33.2458 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1918 YY= 1.1918 ZZ= -2.3837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3982 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3982 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8711 YYYY= -303.8711 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2904 XXZZ= -61.7537 YYZZ= -61.7537 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977509588806D+02 E-N=-9.595040985013D+02 KE= 2.403802676689D+02 Symmetry A1 KE= 1.512551393211D+02 Symmetry A2 KE= 2.950933262383D+00 Symmetry B1 KE= 8.093703156038D+01 Symmetry B2 KE= 5.237163525105D+00 Exact polarizability: 62.444 0.000 62.444 0.000 0.000 27.641 Approx polarizability: 84.821 0.000 84.821 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 --- -4.0129 -3.9656 -2.8767 -0.0036 0.0035 0.0052 Low frequencies --- 289.7277 289.7282 404.5306 Diagonal vibrational polarizability: 7.3606826 7.3605162 14.1244206 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 -- 289.7277 289.7282 404.5306 Red. masses -- 2.9264 2.9264 1.9268 Frc consts -- 0.1447 0.1447 0.1858 IR Inten -- 0.0000 0.0000 23.6020 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 -0.16 2 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 -0.16 3 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.16 4 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 0.13 5 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 0.13 6 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.13 7 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.10 8 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 -0.53 9 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.10 10 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 -0.53 11 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.10 12 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 -0.53 4 5 6 E' E' E" Frequencies -- 525.0930 525.0953 710.1693 Red. masses -- 6.4522 6.4522 1.1572 Frc consts -- 1.0482 1.0482 0.3439 IR Inten -- 0.6320 0.6323 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 -0.05 0.35 0.00 0.17 0.09 0.00 0.00 0.00 -0.21 3 1 -0.16 0.24 0.00 0.28 -0.02 0.00 0.00 0.00 -0.57 4 7 0.05 0.35 0.00 -0.17 0.09 0.00 0.00 0.00 0.02 5 7 0.17 -0.10 0.00 0.28 0.22 0.00 0.00 0.00 -0.07 6 7 -0.29 0.02 0.00 0.16 -0.24 0.00 0.00 0.00 0.05 7 5 -0.14 0.06 0.00 -0.28 -0.20 0.00 0.00 0.00 0.05 8 1 0.04 -0.26 0.00 -0.33 -0.12 0.00 0.00 0.00 -0.13 9 5 0.27 -0.05 0.00 -0.17 0.21 0.00 0.00 0.00 -0.04 10 1 0.13 -0.28 0.00 -0.31 -0.03 0.00 0.00 0.00 0.09 11 5 -0.03 -0.35 0.00 0.13 -0.09 0.00 0.00 0.00 -0.01 12 1 0.07 -0.34 0.00 -0.24 -0.09 0.00 0.00 0.00 0.03 7 8 9 E" A2" A1' Frequencies -- 710.1715 732.3773 864.5476 Red. masses -- 1.1572 1.2615 7.4071 Frc consts -- 0.3439 0.3987 3.2620 IR Inten -- 0.0000 60.0806 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 0.77 0.00 0.00 0.56 0.00 0.41 0.00 3 1 0.00 0.00 -0.57 0.00 0.00 0.56 0.36 -0.21 0.00 4 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 5 7 0.00 0.00 0.02 0.00 0.00 0.02 -0.35 -0.20 0.00 6 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 -0.20 0.00 7 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 8 1 0.00 0.00 0.03 0.00 0.00 0.08 0.02 0.01 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 10 1 0.00 0.00 0.09 0.00 0.00 0.08 -0.02 0.01 0.00 11 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 12 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 10 11 12 E" E" A2" Frequencies -- 927.9093 927.9104 937.1967 Red. masses -- 1.4796 1.4796 1.4555 Frc consts -- 0.7506 0.7506 0.7532 IR Inten -- 0.0000 0.0000 235.9340 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 0.18 0.00 0.00 0.05 0.00 0.00 -0.28 3 1 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 -0.28 4 7 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.06 5 7 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.06 6 7 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.06 7 5 0.00 0.00 0.04 0.00 0.00 0.16 0.00 0.00 -0.10 8 1 0.00 0.00 -0.20 0.00 0.00 -0.75 0.00 0.00 0.49 9 5 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.10 10 1 0.00 0.00 -0.55 0.00 0.00 0.55 0.00 0.00 0.49 11 5 0.00 0.00 -0.16 0.00 0.00 -0.04 0.00 0.00 -0.10 12 1 0.00 0.00 0.75 0.00 0.00 0.20 0.00 0.00 0.49 13 14 15 ?A ?A ?A Frequencies -- 944.7661 944.7675 945.0579 Red. masses -- 1.6468 1.6468 5.7229 Frc consts -- 0.8661 0.8660 3.0115 IR Inten -- 0.0039 0.0039 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 -0.08 -0.09 0.00 0.31 -0.02 0.00 0.00 0.01 0.00 3 1 0.17 0.16 0.00 0.06 0.23 0.00 0.01 0.00 0.00 4 7 -0.01 -0.09 0.00 0.05 -0.02 0.00 0.00 -0.01 0.00 5 7 -0.04 0.03 0.00 -0.07 -0.05 0.00 0.01 0.00 0.00 6 7 0.07 0.00 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 7 5 -0.08 0.07 0.00 -0.10 -0.09 0.00 0.34 0.20 0.00 8 1 -0.37 0.57 0.00 -0.02 -0.22 0.00 0.36 0.21 0.00 9 5 0.12 0.02 0.00 -0.04 0.11 0.00 -0.34 0.20 0.00 10 1 0.33 0.38 0.00 0.16 0.48 0.00 -0.36 0.21 0.00 11 5 -0.03 -0.13 0.00 0.11 -0.03 0.00 0.00 -0.40 0.00 12 1 -0.18 -0.13 0.00 0.68 -0.03 0.00 0.00 -0.42 0.00 16 17 18 A2' E' E' Frequencies -- 1052.1221 1080.7910 1080.7913 Red. masses -- 1.0305 1.2589 1.2589 Frc consts -- 0.6721 0.8664 0.8664 IR Inten -- 0.0000 0.2038 0.2039 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 0.30 0.00 0.00 0.60 -0.01 0.00 -0.16 -0.04 0.00 3 1 -0.15 -0.26 0.00 0.20 0.39 0.00 0.24 0.36 0.00 4 7 0.02 0.00 0.00 0.09 -0.01 0.00 -0.02 -0.03 0.00 5 7 -0.01 0.02 0.00 -0.02 -0.04 0.00 -0.05 0.07 0.00 6 7 -0.01 -0.02 0.00 0.01 0.07 0.00 0.06 0.05 0.00 7 5 0.00 -0.01 0.00 -0.05 -0.02 0.00 0.00 -0.03 0.00 8 1 -0.25 0.43 0.00 -0.11 0.09 0.00 0.24 -0.44 0.00 9 5 0.00 0.01 0.00 -0.04 0.00 0.00 0.02 -0.03 0.00 10 1 -0.25 -0.43 0.00 -0.21 -0.30 0.00 -0.15 -0.34 0.00 11 5 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.05 0.00 12 1 0.49 0.00 0.00 -0.50 -0.01 0.00 0.13 -0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.7662 1314.0844 1400.3243 Red. masses -- 4.3001 1.4732 1.9467 Frc consts -- 3.9319 1.4989 2.2491 IR Inten -- 0.0000 0.0000 10.6398 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 0.39 0.00 0.00 0.51 0.00 0.00 0.16 -0.09 0.00 3 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.16 -0.41 0.00 4 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.02 -0.08 0.00 5 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.05 0.05 0.00 6 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.08 0.02 0.00 7 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.11 0.16 0.00 8 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.20 -0.40 0.00 9 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.12 0.10 0.00 10 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.10 -0.32 0.00 11 5 0.29 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.07 0.00 12 1 -0.29 0.00 0.00 -0.24 0.00 0.00 0.12 -0.10 0.00 22 23 24 E' E' E' Frequencies -- 1400.3255 1492.4721 1492.4723 Red. masses -- 1.9468 4.2409 4.2409 Frc consts -- 2.2492 5.5657 5.5657 IR Inten -- 10.6456 494.2730 494.2757 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 0.59 0.02 0.00 0.16 0.09 0.00 -0.59 0.02 0.00 3 1 0.27 0.34 0.00 -0.27 -0.34 0.00 -0.16 -0.40 0.00 4 7 -0.07 0.02 0.00 -0.07 0.09 0.00 0.27 0.02 0.00 5 7 0.06 0.06 0.00 -0.12 0.25 0.00 0.12 -0.02 0.00 6 7 0.02 -0.07 0.00 0.04 0.21 0.00 0.16 0.14 0.00 7 5 0.04 0.08 0.00 0.09 -0.24 0.00 -0.18 -0.02 0.00 8 1 0.15 -0.05 0.00 -0.16 0.18 0.00 -0.13 -0.15 0.00 9 5 -0.03 -0.15 0.00 0.01 -0.22 0.00 -0.20 -0.10 0.00 10 1 0.23 0.25 0.00 0.21 0.08 0.00 -0.03 0.22 0.00 11 5 -0.20 0.02 0.00 0.07 -0.17 0.00 -0.26 -0.04 0.00 12 1 0.45 0.03 0.00 -0.06 -0.19 0.00 0.24 -0.05 0.00 25 26 27 E' E' A1' Frequencies -- 2639.8957 2639.8962 2649.8218 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5113 4.5113 4.5546 IR Inten -- 283.7765 283.7825 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 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 0.02 0.01 0.00 -0.06 -0.04 0.00 -0.05 -0.03 0.00 8 1 -0.18 -0.10 0.00 0.68 0.39 0.00 0.50 0.29 0.00 9 5 -0.05 0.03 0.00 -0.05 0.03 0.00 0.05 -0.03 0.00 10 1 0.50 -0.29 0.00 0.50 -0.29 0.00 -0.50 0.29 0.00 11 5 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 12 1 0.00 -0.78 0.00 0.00 0.21 0.00 0.00 -0.57 0.00 28 29 30 A1' E' E' Frequencies -- 3642.0508 3643.8745 3643.8749 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4156 8.4186 8.4186 IR Inten -- 0.0000 39.7832 39.7848 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 0.58 0.00 0.00 0.79 0.00 0.00 0.21 0.00 3 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 4 7 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 5 7 0.04 0.02 0.00 -0.01 -0.01 0.00 -0.05 -0.03 0.00 6 7 -0.04 0.02 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 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 1 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 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52746 342.52746 685.05492 X 0.26290 0.96482 0.00000 Y 0.96482 -0.26290 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 0.12643 Rotational constants (GHZ): 5.26889 5.26889 2.63445 Zero-point vibrational energy 245818.3 (Joules/Mol) 58.75198 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.85 416.85 582.03 755.49 755.49 (Kelvin) 1021.77 1021.78 1053.73 1243.89 1335.05 1335.05 1348.42 1359.31 1359.31 1359.73 1513.77 1555.02 1555.02 1792.38 1890.67 2014.75 2014.75 2147.33 2147.33 3798.22 3798.22 3812.50 5240.09 5242.72 5242.72 Zero-point correction= 0.093627 (Hartree/Particle) Thermal correction to Energy= 0.098837 Thermal correction to Enthalpy= 0.099781 Thermal correction to Gibbs Free Energy= 0.067194 Sum of electronic and zero-point Energies= -242.590972 Sum of electronic and thermal Energies= -242.585762 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.617405 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.440 68.586 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.244 14.479 7.164 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 0.123893D-30 -30.906952 -71.165886 Total V=0 0.144046D+13 12.158501 27.995983 Vib (Bot) 0.255233D-42 -42.593064 -98.074153 Vib (Bot) 1 0.660143D+00 -0.180362 -0.415299 Vib (Bot) 2 0.660142D+00 -0.180363 -0.415301 Vib (Bot) 3 0.439134D+00 -0.357402 -0.822950 Vib (Bot) 4 0.305963D+00 -0.514332 -1.184292 Vib (Bot) 5 0.305961D+00 -0.514335 -1.184299 Vib (V=0) 0.296749D+01 0.472389 1.087716 Vib (V=0) 1 0.132812D+01 0.123239 0.283767 Vib (V=0) 2 0.132812D+01 0.123238 0.283766 Vib (V=0) 3 0.116546D+01 0.066498 0.153117 Vib (V=0) 4 0.108619D+01 0.035904 0.082672 Vib (V=0) 5 0.108618D+01 0.035903 0.082671 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169143D+05 4.228253 9.735913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000001573 0.000000000 2 1 0.000001362 0.000000787 0.000000000 3 1 -0.000001362 0.000000787 0.000000000 4 7 -0.000000957 -0.000000553 0.000000000 5 7 0.000000000 0.000001105 0.000000000 6 7 0.000000957 -0.000000553 0.000000000 7 5 0.000000000 0.000000606 0.000000000 8 1 0.000000000 -0.000000149 0.000000000 9 5 0.000000525 -0.000000303 0.000000000 10 1 -0.000000129 0.000000074 0.000000000 11 5 -0.000000525 -0.000000303 0.000000000 12 1 0.000000129 0.000000074 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001573 RMS 0.000000583 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 --- 0.00863 0.00863 0.01378 0.02654 0.03932 Eigenvalues --- 0.03932 0.04351 0.04722 0.04722 0.05459 Eigenvalues --- 0.05459 0.08140 0.08140 0.13845 0.16583 Eigenvalues --- 0.16583 0.17011 0.17472 0.22398 0.32870 Eigenvalues --- 0.32870 0.60011 0.60011 0.71524 0.74275 Eigenvalues --- 0.99830 0.99830 1.15179 1.15179 1.15414 Angle between quadratic step and forces= 46.48 degrees. ClnCor: largest displacement from symmetrization is 3.86D-11 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.80D-15 for atom 1. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 4.57157 0.00000 0.00000 0.00000 0.00000 4.57156 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.95909 0.00000 0.00000 0.00000 0.00000 -3.95909 Y2 -2.28578 0.00000 0.00000 0.00000 0.00000 -2.28578 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.95909 0.00000 0.00000 0.00000 0.00000 3.95909 Y3 -2.28578 0.00000 0.00000 0.00000 0.00000 -2.28578 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.30666 0.00000 0.00000 0.00000 0.00000 -2.30666 Y4 -1.33175 0.00000 0.00000 0.00000 0.00000 -1.33175 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.66350 0.00000 0.00000 0.00000 0.00000 2.66350 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 2.30666 0.00000 0.00000 0.00000 0.00000 2.30666 Y6 -1.33175 0.00000 0.00000 0.00000 0.00000 -1.33175 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.74162 0.00000 0.00000 0.00000 0.00000 -2.74162 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 -5.00009 0.00000 0.00000 0.00000 0.00000 -5.00009 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.37432 0.00000 0.00000 0.00000 0.00000 -2.37432 Y9 1.37081 0.00000 0.00000 0.00000 0.00000 1.37081 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -4.33021 0.00000 0.00000 0.00000 0.00000 -4.33020 Y10 2.50005 0.00000 0.00000 0.00000 0.00000 2.50004 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.37432 0.00000 0.00000 0.00000 0.00000 2.37432 Y11 1.37081 0.00000 0.00000 0.00000 0.00000 1.37081 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 4.33021 0.00000 0.00000 0.00000 0.00000 4.33020 Y12 2.50005 0.00000 0.00000 0.00000 0.00000 2.50004 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-9.588134D-12 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d,p)|B3H6N3|PA2612|15 -Dec-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine scf=conver=9||borazine frequency||0,1|H,-0.0000000029,2.41916 946,0.|H,-2.095062206,-1.2095847307,0.|H,2.0950622088,-1.2095847257,0. |N,-1.2206298175,-0.7047309544,0.|N,-0.0000000017,1.4094619095,0.|N,1. 2206298191,-0.7047309515,0.|B,0.0000000017,-1.45080521,0.|H,0.00000000 31,-2.6459339,0.|B,-1.2564341697,0.7254026053,0.|H,-2.2914459767,1.322 9669491,0.|B,1.256434168,0.7254026083,0.|H,2.2914459736,1.3229669545,0 .||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845992|RMSD=6.526e-01 0|RMSF=5.834e-007|ZeroPoint=0.0936272|Thermal=0.0988369|Dipole=0.,0.,0 .|DipoleDeriv=0.1820687,0.0000065,0.,-0.0000012,0.1273852,0.,0.,0.,0.2 573663,0.141054,-0.0236771,0.,-0.0236809,0.168393,0.,0.,0.,0.2573598,0 .1410584,0.0236762,0.,0.0236839,0.1683955,0.,0.,0.,0.2573663,-0.818672 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0.00000079,0.,0.00000136,-0.00000079,0.,0.00000096,0.00000055,0.,0.,-0 .00000111,0.,-0.00000096,0.00000055,0.,0.,-0.00000061,0.,0.,0.00000015 ,0.,-0.00000052,0.00000030,0.,0.00000013,-0.00000007,0.,0.00000052,0.0 0000030,0.,-0.00000013,-0.00000007,0.|||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 11:31:24 2014.