Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2112. 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 13-Oct-2013 ****************************************** %chk=H:\Y3C Inorganic\PROJECT\lkb_borazine_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; ------------------------ Borazine frequency (D3h) ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.29142 1.32295 0. H 0. 2.41922 0. H 2.29142 1.32295 0. H 2.09511 -1.20961 0. H 0. -2.6459 0. H -2.09511 -1.20961 0. B -1.25656 0.72548 0. B 1.25656 0.72548 0. B 0. -1.45096 0. N 0. 1.40948 0. N 1.22064 -0.70474 0. N -1.22064 -0.70474 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 -2.291417 1.322950 0.000000 2 1 0 0.000000 2.419223 0.000000 3 1 0 2.291417 1.322950 0.000000 4 1 0 2.095108 -1.209611 0.000000 5 1 0 0.000000 -2.645901 0.000000 6 1 0 -2.095108 -1.209611 0.000000 7 5 0 -1.256564 0.725478 0.000000 8 5 0 1.256564 0.725478 0.000000 9 5 0 0.000000 -1.450955 0.000000 10 7 0 0.000000 1.409478 0.000000 11 7 0 1.220644 -0.704739 0.000000 12 7 0 -1.220644 -0.704739 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540159 0.000000 3 H 4.582834 2.540159 0.000000 4 H 5.065123 4.190216 2.540158 0.000000 5 H 4.582834 5.065124 4.582834 2.540159 0.000000 6 H 2.540158 4.190216 5.065123 4.190216 2.540159 7 B 1.194945 2.108963 3.597936 3.870178 3.597937 8 B 3.597936 2.108963 1.194945 2.108963 3.597937 9 B 3.597936 3.870178 3.597936 2.108963 1.194946 10 N 2.293050 1.009745 2.293050 3.353969 4.055379 11 N 4.055379 3.353969 2.293050 1.009744 2.293051 12 N 2.293050 3.353969 4.055379 3.353969 2.293051 6 7 8 9 10 6 H 0.000000 7 B 2.108963 0.000000 8 B 3.870178 2.513128 0.000000 9 B 2.108963 2.513128 2.513128 0.000000 10 N 3.353969 1.430667 1.430667 2.860433 0.000000 11 N 3.353969 2.860434 1.430668 1.430668 2.441288 12 N 1.009744 1.430668 2.860434 1.430668 2.441288 11 12 11 N 0.000000 12 N 2.441288 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 2.291417 1.322950 0.000000 2 1 0 0.000000 2.419223 0.000000 3 1 0 -2.291417 1.322950 0.000000 4 1 0 -2.095108 -1.209611 0.000000 5 1 0 0.000000 -2.645900 0.000000 6 1 0 2.095108 -1.209611 0.000000 7 5 0 1.256564 0.725478 0.000000 8 5 0 -1.256564 0.725478 0.000000 9 5 0 0.000000 -1.450955 0.000000 10 7 0 0.000000 1.409478 0.000000 11 7 0 -1.220644 -0.704739 0.000000 12 7 0 1.220644 -0.704739 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684413 5.2684413 2.6342207 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 197.7433588941 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=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') (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-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) = -242.684582253 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -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=33413847. 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 3.45D+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= 6.56D+00 6.97D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 6.62D-01 1.60D-01. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.72D-02 2.85D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.38D-04 2.14D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 6.88D-07 1.45D-04. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.58D-09 7.32D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.46D-12 3.51D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 7.19D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 104 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 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43197 Alpha occ. eigenvalues -- -0.38648 -0.36129 -0.31994 -0.31994 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16905 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28708 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45497 0.45497 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55304 0.55304 0.63678 0.67011 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83801 Alpha virt. eigenvalues -- 0.83801 0.87427 0.88028 0.88498 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66269 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98908 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29922 2.32515 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47245 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11326 3.14819 3.14819 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56573 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02030 4.16619 4.16619 4.31304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779562 -0.003444 -0.000098 0.000008 -0.000098 -0.003444 2 H -0.003444 0.455298 -0.003444 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003444 0.779562 -0.003444 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003444 0.455298 -0.003444 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003444 0.779562 -0.003444 6 H -0.003444 -0.000107 0.000008 -0.000107 -0.003444 0.455298 7 B 0.383122 -0.030040 0.002907 0.000833 0.002907 -0.030040 8 B 0.002907 -0.030040 0.383122 -0.030040 0.002907 0.000833 9 B 0.002907 0.000833 0.002907 -0.030040 0.383122 -0.030040 10 N -0.037326 0.356182 -0.037326 0.002242 -0.000062 0.002242 11 N -0.000062 0.002242 -0.037326 0.356182 -0.037326 0.002242 12 N -0.037326 0.002242 -0.000062 0.002242 -0.037326 0.356182 7 8 9 10 11 12 1 H 0.383122 0.002907 0.002907 -0.037326 -0.000062 -0.037326 2 H -0.030040 -0.030040 0.000833 0.356182 0.002242 0.002242 3 H 0.002907 0.383122 0.002907 -0.037326 -0.037326 -0.000062 4 H 0.000833 -0.030040 -0.030040 0.002242 0.356182 0.002242 5 H 0.002907 0.002907 0.383122 -0.000062 -0.037326 -0.037326 6 H -0.030040 0.000833 -0.030040 0.002242 0.002242 0.356182 7 B 3.477663 -0.009038 -0.009038 0.460180 -0.017042 0.460180 8 B -0.009038 3.477663 -0.009038 0.460180 0.460180 -0.017042 9 B -0.009038 -0.009038 3.477663 -0.017042 0.460180 0.460180 10 N 0.460180 0.460180 -0.017042 6.335081 -0.026635 -0.026635 11 N -0.017042 0.460180 0.460180 -0.026635 6.335081 -0.026635 12 N 0.460180 -0.017042 0.460180 -0.026635 -0.026635 6.335081 Mulliken charges: 1 1 H -0.086707 2 H 0.250380 3 H -0.086707 4 H 0.250380 5 H -0.086707 6 H 0.250380 7 B 0.307407 8 B 0.307407 9 B 0.307407 10 N -0.471080 11 N -0.471080 12 N -0.471080 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220700 8 B 0.220700 9 B 0.220700 10 N -0.220700 11 N -0.220700 12 N -0.220700 APT charges: 1 1 H -0.206380 2 H 0.188881 3 H -0.206380 4 H 0.188872 5 H -0.206374 6 H 0.188872 7 B 0.838000 8 B 0.838000 9 B 0.837993 10 N -0.820550 11 N -0.820504 12 N -0.820504 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631620 8 B 0.631620 9 B 0.631619 10 N -0.631669 11 N -0.631632 12 N -0.631632 Electronic spatial extent (au): = 476.2614 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= -33.2435 YY= -33.2435 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1926 YY= 1.1926 ZZ= -2.3852 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3916 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3916 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8719 YYYY= -303.8719 ZZZZ= -36.6047 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2906 XXZZ= -61.7554 YYZZ= -61.7554 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977433588941D+02 E-N=-9.594891160984D+02 KE= 2.403796603669D+02 Symmetry A1 KE= 1.512549696257D+02 Symmetry A2 KE= 2.950891578320D+00 Symmetry B1 KE= 8.093662006123D+01 Symmetry B2 KE= 5.237179101558D+00 Exact polarizability: 62.446 0.000 62.445 0.000 0.000 27.638 Approx polarizability: 84.827 0.000 84.827 0.000 0.000 40.288 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 --- -12.7779 -12.6030 -8.8046 -0.0102 -0.0083 0.0796 Low frequencies --- 289.0619 289.0705 403.8121 Diagonal vibrational polarizability: 7.3632956 7.3622382 14.1872373 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 -- 289.0618 289.0705 403.8121 Red. masses -- 2.9287 2.9288 1.9263 Frc consts -- 0.1442 0.1442 0.1851 IR Inten -- 0.0000 0.0000 23.8606 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 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 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 4 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 5 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 6 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 7 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 8 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 9 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 10 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 11 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 12 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 524.8388 524.8416 708.9319 Red. masses -- 6.4532 6.4532 1.1571 Frc consts -- 1.0473 1.0473 0.3426 IR Inten -- 0.6373 0.6381 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.26 0.00 0.33 0.12 0.00 0.00 0.00 0.03 2 1 0.05 -0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 0.77 3 1 -0.13 0.28 0.00 0.31 0.03 0.00 0.00 0.00 0.09 4 1 0.01 -0.20 0.00 -0.32 -0.13 0.00 0.00 0.00 -0.21 5 1 -0.07 0.34 0.00 0.24 0.09 0.00 0.00 0.00 -0.13 6 1 0.16 -0.24 0.00 -0.28 0.02 0.00 0.00 0.00 -0.57 7 5 0.14 -0.06 0.00 0.28 0.20 0.00 0.00 0.00 -0.01 8 5 -0.27 0.05 0.00 0.17 -0.21 0.00 0.00 0.00 -0.04 9 5 0.03 0.35 0.00 -0.13 0.09 0.00 0.00 0.00 0.05 10 7 -0.05 -0.35 0.00 0.17 -0.09 0.00 0.00 0.00 -0.07 11 7 -0.17 0.10 0.00 -0.28 -0.22 0.00 0.00 0.00 0.02 12 7 0.29 -0.02 0.00 -0.16 0.24 0.00 0.00 0.00 0.05 7 8 9 E" A2" A1' Frequencies -- 708.9327 731.2282 864.3555 Red. masses -- 1.1571 1.2621 7.4069 Frc consts -- 0.3426 0.3976 3.2604 IR Inten -- 0.0000 60.1079 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.02 0.01 0.00 2 1 0.00 0.00 -0.21 0.00 0.00 0.56 0.00 0.41 0.00 3 1 0.00 0.00 0.09 0.00 0.00 0.08 -0.02 0.01 0.00 4 1 0.00 0.00 0.77 0.00 0.00 0.56 -0.36 -0.21 0.00 5 1 0.00 0.00 0.03 0.00 0.00 0.08 0.00 -0.02 0.00 6 1 0.00 0.00 -0.57 0.00 0.00 0.56 0.36 -0.21 0.00 7 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 0.00 8 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 9 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 -0.01 0.00 10 7 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.41 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.35 -0.20 0.00 12 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 -0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.7163 927.7165 936.9260 Red. masses -- 1.4791 1.4791 1.4551 Frc consts -- 0.7500 0.7500 0.7526 IR Inten -- 0.0000 0.0000 235.6495 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.75 0.00 0.00 -0.20 0.00 0.00 0.49 2 1 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.28 3 1 0.00 0.00 -0.55 0.00 0.00 -0.55 0.00 0.00 0.49 4 1 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.28 5 1 0.00 0.00 -0.20 0.00 0.00 0.75 0.00 0.00 0.49 6 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.28 7 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 8 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.10 9 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 10 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 12 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.5271 944.5296 944.8547 Red. masses -- 1.6479 1.6479 5.7230 Frc consts -- 0.8662 0.8662 3.0103 IR Inten -- 0.0041 0.0039 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.22 0.00 -0.37 0.57 0.00 0.37 0.21 0.00 2 1 0.31 -0.03 0.00 -0.09 -0.09 0.00 0.00 0.01 0.00 3 1 0.16 0.48 0.00 0.33 0.38 0.00 -0.37 0.20 0.00 4 1 -0.04 -0.12 0.00 -0.18 0.26 0.00 -0.01 -0.01 0.00 5 1 0.68 -0.04 0.00 -0.18 -0.13 0.00 0.00 -0.42 0.00 6 1 0.06 0.23 0.00 0.17 0.16 0.00 0.01 -0.01 0.00 7 5 -0.10 -0.09 0.00 -0.08 0.08 0.00 0.34 0.20 0.00 8 5 -0.04 0.11 0.00 0.12 0.02 0.00 -0.34 0.20 0.00 9 5 0.11 -0.04 0.00 -0.03 -0.13 0.00 0.00 -0.39 0.00 10 7 0.05 -0.02 0.00 -0.01 -0.09 0.00 0.00 -0.01 0.00 11 7 -0.07 -0.05 0.00 -0.04 0.03 0.00 0.01 0.00 0.00 12 7 -0.04 0.06 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1052.0125 1080.6324 1080.6350 Red. masses -- 1.0305 1.2591 1.2591 Frc consts -- 0.6720 0.8663 0.8663 IR Inten -- 0.0000 0.1968 0.1966 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.43 0.00 -0.11 0.09 0.00 0.24 -0.44 0.00 2 1 0.30 0.00 0.00 0.60 -0.01 0.00 -0.16 -0.04 0.00 3 1 -0.25 -0.43 0.00 -0.22 -0.30 0.00 -0.15 -0.34 0.00 4 1 -0.15 0.26 0.00 0.05 -0.16 0.00 -0.31 0.51 0.00 5 1 0.49 0.00 0.00 -0.50 -0.01 0.00 0.13 -0.05 0.00 6 1 -0.15 -0.26 0.00 0.20 0.39 0.00 0.24 0.36 0.00 7 5 0.00 -0.01 0.00 -0.05 -0.02 0.00 0.00 -0.03 0.00 8 5 0.00 0.01 0.00 -0.04 0.00 0.00 0.02 -0.03 0.00 9 5 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.05 0.00 10 7 0.02 0.00 0.00 0.09 -0.01 0.00 -0.02 -0.03 0.00 11 7 -0.01 0.02 0.00 -0.02 -0.04 0.00 -0.05 0.08 0.00 12 7 -0.01 -0.02 0.00 0.01 0.07 0.00 0.06 0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.1451 1313.9653 1400.0766 Red. masses -- 4.3433 1.4682 1.9471 Frc consts -- 3.9674 1.4935 2.2487 IR Inten -- 0.0000 0.0000 10.8758 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.15 -0.05 0.00 2 1 0.38 0.00 0.00 0.51 0.00 0.00 0.59 0.02 0.00 3 1 0.14 0.25 0.00 0.12 0.21 0.00 0.23 0.25 0.00 4 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.15 -0.09 0.00 5 1 -0.28 0.00 0.00 -0.24 0.00 0.00 0.45 0.03 0.00 6 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 0.27 0.34 0.00 7 5 -0.14 0.25 0.00 0.01 -0.01 0.00 0.04 0.08 0.00 8 5 -0.14 -0.25 0.00 0.01 0.01 0.00 -0.03 -0.15 0.00 9 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 0.02 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 0.02 0.00 11 7 -0.07 0.13 0.00 0.05 -0.09 0.00 0.06 0.06 0.00 12 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.02 -0.07 0.00 22 23 24 E' E' E' Frequencies -- 1400.0874 1492.0887 1492.0893 Red. masses -- 1.9471 4.2302 4.2303 Frc consts -- 2.2488 5.5488 5.5490 IR Inten -- 10.8630 494.0777 494.0359 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.40 0.00 0.13 0.15 0.00 0.16 -0.18 0.00 2 1 0.16 -0.09 0.00 0.59 -0.02 0.00 -0.16 -0.09 0.00 3 1 -0.10 -0.32 0.00 0.03 -0.22 0.00 -0.21 -0.08 0.00 4 1 0.27 -0.52 0.00 0.00 -0.18 0.00 -0.31 0.50 0.00 5 1 0.12 -0.10 0.00 -0.24 0.05 0.00 0.06 0.19 0.00 6 1 -0.16 -0.41 0.00 0.16 0.40 0.00 0.27 0.34 0.00 7 5 -0.11 0.16 0.00 0.18 0.02 0.00 -0.09 0.24 0.00 8 5 0.12 0.10 0.00 0.20 0.10 0.00 -0.01 0.22 0.00 9 5 -0.05 -0.07 0.00 0.26 0.04 0.00 -0.07 0.17 0.00 10 7 -0.02 -0.08 0.00 -0.27 -0.02 0.00 0.07 -0.09 0.00 11 7 -0.05 0.05 0.00 -0.12 0.02 0.00 0.12 -0.25 0.00 12 7 0.08 0.02 0.00 -0.16 -0.14 0.00 -0.04 -0.21 0.00 25 26 27 E' E' A1' Frequencies -- 2640.9722 2640.9741 2650.8930 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5149 4.5149 4.5582 IR Inten -- 283.5920 283.5247 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.68 0.39 0.00 0.18 0.10 0.00 -0.50 -0.29 0.00 2 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 4 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 5 1 0.00 0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 6 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 7 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 8 5 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 9 5 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3641.1871 3643.0114 3643.0115 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4115 8.4146 8.4146 IR Inten -- 0.0000 39.7036 39.6997 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.58 0.00 0.00 0.21 0.00 0.00 0.79 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.50 -0.29 0.00 0.68 0.39 0.00 0.18 0.10 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.50 -0.29 0.00 0.50 -0.29 0.00 -0.50 0.29 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 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 7 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 11 7 0.04 0.02 0.00 -0.05 -0.03 0.00 -0.01 -0.01 0.00 12 7 -0.04 0.02 0.00 -0.04 0.02 0.00 0.04 -0.02 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 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55695 342.55695 685.11391 X 0.86714 -0.49807 0.00000 Y 0.49807 0.86714 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25285 0.25285 0.12642 Rotational constants (GHZ): 5.26844 5.26844 2.63422 Zero-point vibrational energy 245761.6 (Joules/Mol) 58.73842 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.89 415.91 580.99 755.13 755.13 (Kelvin) 1019.99 1019.99 1052.07 1243.61 1334.78 1334.78 1348.03 1358.96 1358.97 1359.43 1513.61 1554.79 1554.79 1791.48 1890.50 2014.40 2014.41 2146.78 2146.78 3799.77 3799.77 3814.04 5238.85 5241.47 5241.47 Zero-point correction= 0.093606 (Hartree/Particle) Thermal correction to Energy= 0.098820 Thermal correction to Enthalpy= 0.099764 Thermal correction to Gibbs Free Energy= 0.067169 Sum of electronic and zero-point Energies= -242.590977 Sum of electronic and thermal Energies= -242.585762 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.617414 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.010 20.455 68.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.233 14.494 7.181 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 0.949 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.127231D-30 -30.895406 -71.139301 Total V=0 0.144579D+13 12.160106 27.999679 Vib (Bot) 0.262075D-42 -42.581574 -98.047697 Vib (Bot) 1 0.661904D+00 -0.179205 -0.412635 Vib (Bot) 2 0.661881D+00 -0.179220 -0.412670 Vib (Bot) 3 0.440149D+00 -0.356400 -0.820641 Vib (Bot) 4 0.306183D+00 -0.514019 -1.183573 Vib (Bot) 5 0.306180D+00 -0.514023 -1.183581 Vib (V=0) 0.297809D+01 0.473938 1.091282 Vib (V=0) 1 0.132953D+01 0.123697 0.284824 Vib (V=0) 2 0.132951D+01 0.123691 0.284810 Vib (V=0) 3 0.116613D+01 0.066748 0.153692 Vib (V=0) 4 0.108630D+01 0.035950 0.082778 Vib (V=0) 5 0.108630D+01 0.035949 0.082776 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169165D+05 4.228309 9.736042 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000074278 0.000042885 0.000000000 2 1 0.000000000 -0.000033978 0.000000000 3 1 0.000074278 0.000042885 0.000000000 4 1 -0.000029426 0.000016989 0.000000000 5 1 0.000000000 -0.000085769 0.000000000 6 1 0.000029426 0.000016989 0.000000000 7 5 0.000175154 -0.000101125 0.000000000 8 5 -0.000175154 -0.000101125 0.000000000 9 5 0.000000000 0.000202251 0.000000000 10 7 0.000000000 0.000015442 0.000000000 11 7 0.000013373 -0.000007721 0.000000000 12 7 -0.000013373 -0.000007721 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202251 RMS 0.000064326 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 --- 0.00859 0.00859 0.01374 0.02645 0.03931 Eigenvalues --- 0.03931 0.04350 0.04707 0.04707 0.05459 Eigenvalues --- 0.05459 0.08135 0.08135 0.13845 0.16558 Eigenvalues --- 0.16558 0.17009 0.17465 0.22364 0.32873 Eigenvalues --- 0.32873 0.59998 0.59999 0.71548 0.74190 Eigenvalues --- 0.99782 0.99782 1.15109 1.15109 1.15354 Angle between quadratic step and forces= 18.44 degrees. ClnCor: largest displacement from symmetrization is 4.70D-09 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 9. 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 -4.33015 -0.00007 0.00000 -0.00006 -0.00006 -4.33021 Y1 2.50001 0.00004 0.00000 0.00003 0.00003 2.50005 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 4.57167 -0.00003 0.00000 -0.00012 -0.00012 4.57155 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 4.33015 0.00007 0.00000 0.00006 0.00006 4.33021 Y3 2.50001 0.00004 0.00000 0.00003 0.00003 2.50005 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.95918 -0.00003 0.00000 -0.00010 -0.00010 3.95908 Y4 -2.28583 0.00002 0.00000 0.00006 0.00006 -2.28578 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 -5.00003 -0.00009 0.00000 -0.00006 -0.00006 -5.00009 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -3.95918 0.00003 0.00000 0.00010 0.00010 -3.95908 Y6 -2.28583 0.00002 0.00000 0.00006 0.00006 -2.28578 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.37456 0.00018 0.00000 0.00027 0.00027 -2.37429 Y7 1.37095 -0.00010 0.00000 -0.00015 -0.00015 1.37080 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 2.37456 -0.00018 0.00000 -0.00027 -0.00027 2.37429 Y8 1.37095 -0.00010 0.00000 -0.00015 -0.00015 1.37080 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.74191 0.00020 0.00000 0.00031 0.00031 -2.74160 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.66353 0.00002 0.00000 -0.00003 -0.00003 2.66349 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30668 0.00001 0.00000 -0.00003 -0.00003 2.30665 Y11 -1.33176 -0.00001 0.00000 0.00002 0.00002 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -2.30668 -0.00001 0.00000 0.00003 0.00003 -2.30665 Y12 -1.33176 -0.00001 0.00000 0.00002 0.00002 -1.33175 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000310 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.074634D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d,p)|B3H6N3|LKB10|13- Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||Borazine freque ncy (D3h)||0,1|H,-2.2914168524,1.3229502556,0.|H,0.,2.419223,0.|H,2.29 14168524,1.3229502556,0.|H,2.0951084723,-1.2096113214,0.|H,0.,-2.64590 01541,0.|H,-2.0951084723,-1.2096113214,0.|B,-1.2565641374,0.725477762, 0.|B,1.2565641374,0.725477762,0.|B,0.,-1.4509551669,0.|N,0.,1.409478,0 .|N,1.220643651,-0.7047388214,0.|N,-1.220643651,-0.7047388214,0.||Vers ion=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845823|RMSD=2.281e-009|RMSF= 6.433e-005|ZeroPoint=0.0936056|Thermal=0.0988198|Dipole=0.,0.,0.|Dipol eDeriv=-0.3054101,0.1008352,0.,0.1008387,-0.1888804,0.,0.,0.,-0.124849 8,0.1820298,0.,0.,0.,0.1272421,0.,0.,0.,0.2573702,-0.3054101,-0.100835 2,0.,-0.1008387,-0.1888804,0.,0.,0.,-0.1248498,0.1409344,0.0237354,0., 0.0237136,0.1683283,0.,0.,0.,0.257354,-0.1306736,0.0000193,0.,0.000021 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IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:29:04 2013.