Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/100930/Gau-26053.inp" -scrdir="/home/scan-user-1/run/100930/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26054. 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. 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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: ES64L-G09RevD.01 24-Apr-2013 18-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8121148.cx1b/rwf ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=2,38=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. 2.41918 0. H 2.29146 1.32297 0. H 2.09507 -1.20959 0. H 0. -2.64595 0. H -2.09507 -1.20959 0. H -2.29146 1.32297 0. N -1.22063 -0.70473 0. N 0. 1.40946 0. N 1.22063 -0.70473 0. B -1.25642 0.7254 0. B 0. -1.45079 0. B 1.25642 0.7254 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 2.419176 0.000000 2 1 0 2.291456 1.322973 0.000000 3 1 0 2.095068 -1.209588 0.000000 4 1 0 0.000000 -2.645946 0.000000 5 1 0 -2.095068 -1.209588 0.000000 6 1 0 -2.291456 1.322973 0.000000 7 7 0 -1.220626 -0.704729 0.000000 8 7 0 0.000000 1.409457 0.000000 9 7 0 1.220626 -0.704729 0.000000 10 5 0 -1.256424 0.725397 0.000000 11 5 0 0.000000 -1.450793 0.000000 12 5 0 1.256424 0.725397 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540164 0.000000 3 H 4.190136 2.540164 0.000000 4 H 5.065122 4.582912 2.540164 0.000000 5 H 4.190136 5.065122 4.190136 2.540164 0.000000 6 H 2.540164 4.582912 5.065122 4.582912 2.540164 7 N 3.353909 4.055403 3.353909 2.293088 1.009719 8 N 1.009719 2.293088 3.353909 4.055403 3.353909 9 N 3.353909 2.293088 1.009719 2.293088 3.353909 10 B 2.108907 3.597854 3.869969 3.597854 2.108907 11 B 3.869969 3.597854 2.108907 1.195152 2.108907 12 B 2.108907 1.195152 2.108907 3.597854 3.869969 6 7 8 9 10 6 H 0.000000 7 N 2.293088 0.000000 8 N 2.293088 2.441252 0.000000 9 N 4.055403 2.441252 2.441252 0.000000 10 B 1.195152 1.430573 1.430573 2.860251 0.000000 11 B 3.597854 1.430573 2.860251 1.430573 2.512848 12 B 3.597854 2.860251 1.430573 1.430573 2.512848 11 12 11 B 0.000000 12 B 2.512848 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 2.095068 -1.209588 0.000000 2 1 0 0.000000 -2.645946 0.000000 3 1 0 -2.095068 -1.209588 0.000000 4 1 0 -2.291456 1.322973 0.000000 5 1 0 0.000000 2.419176 0.000000 6 1 0 2.291456 1.322973 0.000000 7 7 0 0.000000 1.409457 0.000000 8 7 0 1.220626 -0.704729 0.000000 9 7 0 -1.220626 -0.704729 0.000000 10 5 0 1.256424 0.725397 0.000000 11 5 0 -1.256424 0.725397 0.000000 12 5 0 0.000000 -1.450793 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689337 5.2689337 2.6344668 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 197.7514390921 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-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) = -242.684599115 A.U. after 11 cycles NFock= 11 Conv=0.35D-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=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= 5.68D+00 6.81D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.27D-01 8.19D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.87D-03 1.19D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 3.03D-05 9.30D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.10D-07 4.71D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.80D-10 2.31D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.58D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 1.48D-15 Solved reduced A of dimension 103 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 -6.74680 Alpha occ. eigenvalues -- -6.74680 -0.88857 -0.83517 -0.83517 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43404 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38643 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08950 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28691 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42103 0.45506 0.45506 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63684 0.67020 Alpha virt. eigenvalues -- 0.76390 0.76390 0.79017 0.79017 0.83799 Alpha virt. eigenvalues -- 0.83799 0.87419 0.88030 0.88495 0.88907 Alpha virt. eigenvalues -- 0.88907 1.02088 1.07214 1.07214 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12894 1.20965 1.20965 1.24715 Alpha virt. eigenvalues -- 1.24715 1.30851 1.30851 1.31024 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49848 1.66278 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84803 1.84803 1.91406 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98904 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32502 2.33073 2.33073 2.34717 Alpha virt. eigenvalues -- 2.34717 2.35661 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47260 2.49609 2.49609 2.59834 2.59834 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73527 2.90040 2.90040 Alpha virt. eigenvalues -- 2.90129 3.11332 3.14799 3.14799 3.15220 Alpha virt. eigenvalues -- 3.44209 3.44209 3.56577 3.62924 3.62924 Alpha virt. eigenvalues -- 4.02044 4.16630 4.16630 4.31307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455251 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779635 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455251 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779635 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455251 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779635 7 N 0.002242 -0.000062 0.002242 -0.037329 0.356213 -0.037329 8 N 0.356213 -0.037329 0.002242 -0.000062 0.002242 -0.037329 9 N 0.002242 -0.037329 0.356213 -0.037329 0.002242 -0.000062 10 B -0.030045 0.002909 0.000833 0.002909 -0.030045 0.383121 11 B 0.000833 0.002909 -0.030045 0.383121 -0.030045 0.002909 12 B -0.030045 0.383121 -0.030045 0.002909 0.000833 0.002909 7 8 9 10 11 12 1 H 0.002242 0.356213 0.002242 -0.030045 0.000833 -0.030045 2 H -0.000062 -0.037329 -0.037329 0.002909 0.002909 0.383121 3 H 0.002242 0.002242 0.356213 0.000833 -0.030045 -0.030045 4 H -0.037329 -0.000062 -0.037329 0.002909 0.383121 0.002909 5 H 0.356213 0.002242 0.002242 -0.030045 -0.030045 0.000833 6 H -0.037329 -0.037329 -0.000062 0.383121 0.002909 0.002909 7 N 6.334851 -0.026620 -0.026620 0.460196 0.460196 -0.017051 8 N -0.026620 6.334851 -0.026620 0.460196 -0.017051 0.460196 9 N -0.026620 -0.026620 6.334851 -0.017051 0.460196 0.460196 10 B 0.460196 0.460196 -0.017051 3.477730 -0.009024 -0.009024 11 B 0.460196 -0.017051 0.460196 -0.009024 3.477730 -0.009024 12 B -0.017051 0.460196 0.460196 -0.009024 -0.009024 3.477730 Mulliken charges: 1 1 H 0.250409 2 H -0.086775 3 H 0.250409 4 H -0.086775 5 H 0.250409 6 H -0.086775 7 N -0.470929 8 N -0.470929 9 N -0.470929 10 B 0.307295 11 B 0.307295 12 B 0.307295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220520 8 N -0.220520 9 N -0.220520 10 B 0.220520 11 B 0.220520 12 B 0.220520 APT charges: 1 1 H 0.188943 2 H -0.206468 3 H 0.188943 4 H -0.206466 5 H 0.188939 6 H -0.206466 7 N -0.820498 8 N -0.820507 9 N -0.820507 10 B 0.838022 11 B 0.838022 12 B 0.838040 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631559 8 N -0.631563 9 N -0.631563 10 B 0.631556 11 B 0.631556 12 B 0.631572 Electronic spatial extent (au): = 476.2356 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= -33.2460 YY= -33.2460 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= -2.3836 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3990 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3990 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= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2906 XXZZ= -61.7538 YYZZ= -61.7538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977514390921D+02 E-N=-9.595050039481D+02 KE= 2.403802430033D+02 Symmetry A1 KE= 1.512550954699D+02 Symmetry A2 KE= 2.950938531884D+00 Symmetry B1 KE= 8.093703846259D+01 Symmetry B2 KE= 5.237170538990D+00 Exact polarizability: 62.445 0.000 62.445 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 --- -4.1503 -4.1313 -3.0161 -0.0040 0.0158 0.0200 Low frequencies --- 289.7383 289.7390 404.5904 Diagonal vibrational polarizability: 7.3605990 7.3604771 14.1234522 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 -- 289.7383 289.7390 404.5904 Red. masses -- 2.9268 2.9268 1.9272 Frc consts -- 0.1448 0.1448 0.1859 IR Inten -- 0.0000 0.0000 23.6042 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 0.16 2 1 0.00 0.00 -0.10 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 0.25 0.00 0.00 -0.10 0.00 0.00 0.16 4 1 0.00 0.00 -0.55 0.00 0.00 -0.43 0.00 0.00 0.53 5 1 0.00 0.00 -0.04 0.00 0.00 0.27 0.00 0.00 0.16 6 1 0.00 0.00 0.65 0.00 0.00 -0.26 0.00 0.00 0.53 7 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.13 8 7 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.13 9 7 0.00 0.00 0.23 0.00 0.00 -0.09 0.00 0.00 -0.13 10 5 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 0.10 11 5 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.10 12 5 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.10 4 5 6 E' E' E" Frequencies -- 525.0990 525.1017 710.1899 Red. masses -- 6.4524 6.4524 1.1572 Frc consts -- 1.0482 1.0482 0.3439 IR Inten -- 0.6317 0.6319 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.24 0.00 0.29 -0.03 0.00 0.00 0.00 0.76 2 1 0.05 -0.35 0.00 -0.25 -0.07 0.00 0.00 0.00 0.03 3 1 0.01 0.20 0.00 0.32 0.12 0.00 0.00 0.00 -0.59 4 1 0.11 -0.28 0.00 -0.32 -0.01 0.00 0.00 0.00 -0.13 5 1 -0.04 0.35 0.00 0.18 0.07 0.00 0.00 0.00 -0.17 6 1 0.02 -0.26 0.00 -0.33 -0.10 0.00 0.00 0.00 0.10 7 7 0.04 0.36 0.00 -0.18 0.07 0.00 0.00 0.00 0.02 8 7 -0.28 0.00 0.00 0.18 -0.24 0.00 0.00 0.00 -0.07 9 7 0.19 -0.09 0.00 0.27 0.22 0.00 0.00 0.00 0.05 10 5 -0.16 0.05 0.00 -0.28 -0.21 0.00 0.00 0.00 -0.04 11 5 0.26 -0.03 0.00 -0.19 0.21 0.00 0.00 0.00 0.05 12 5 -0.03 -0.35 0.00 0.13 -0.07 0.00 0.00 0.00 -0.01 7 8 9 E" A2" A1' Frequencies -- 710.1919 732.3933 864.5563 Red. masses -- 1.1572 1.2614 7.4072 Frc consts -- 0.3439 0.3986 3.2620 IR Inten -- 0.0000 60.1163 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.24 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 -0.54 0.00 0.00 0.56 -0.36 -0.21 0.00 4 1 0.00 0.00 0.04 0.00 0.00 0.08 -0.02 0.01 0.00 5 1 0.00 0.00 0.78 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 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 9 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 10 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 11 5 0.00 0.00 -0.02 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 -- 927.9851 927.9855 937.2563 Red. masses -- 1.4795 1.4795 1.4555 Frc consts -- 0.7507 0.7507 0.7533 IR Inten -- 0.0000 0.0000 235.9040 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.28 2 1 0.00 0.00 0.71 0.00 0.00 -0.32 0.00 0.00 0.49 3 1 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.28 4 1 0.00 0.00 -0.63 0.00 0.00 -0.45 0.00 0.00 0.49 5 1 0.00 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.28 6 1 0.00 0.00 -0.07 0.00 0.00 0.77 0.00 0.00 0.49 7 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 8 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 9 7 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 10 5 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.10 11 5 0.00 0.00 0.14 0.00 0.00 0.10 0.00 0.00 -0.10 12 5 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.10 13 14 15 ?A ?A ?A Frequencies -- 944.7833 944.7863 945.0672 Red. masses -- 1.6468 1.6468 5.7224 Frc consts -- 0.8661 0.8661 3.0113 IR Inten -- 0.0039 0.0039 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.18 0.00 0.04 0.22 0.00 -0.01 0.00 0.00 2 1 -0.13 -0.13 0.00 0.69 -0.02 0.00 0.00 0.42 0.00 3 1 -0.18 0.25 0.00 -0.02 -0.14 0.00 0.01 0.00 0.00 4 1 0.34 0.42 0.00 0.14 0.45 0.00 0.36 -0.22 0.00 5 1 -0.06 -0.09 0.00 0.32 -0.02 0.00 0.00 -0.01 0.00 6 1 -0.37 0.55 0.00 0.00 -0.27 0.00 -0.36 -0.21 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 -0.05 0.02 0.00 -0.06 -0.06 0.00 -0.01 0.00 0.00 10 5 -0.09 0.07 0.00 -0.09 -0.09 0.00 -0.34 -0.20 0.00 11 5 0.12 0.03 0.00 -0.05 0.11 0.00 0.34 -0.20 0.00 12 5 -0.02 -0.13 0.00 0.11 -0.02 0.00 0.00 0.40 0.00 16 17 18 A2' E' E' Frequencies -- 1052.1482 1080.8211 1080.8220 Red. masses -- 1.0305 1.2590 1.2590 Frc consts -- 0.6721 0.8665 0.8665 IR Inten -- 0.0000 0.2035 0.2037 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.26 0.00 0.02 0.10 0.00 0.31 0.53 0.00 2 1 0.49 0.00 0.00 -0.48 0.02 0.00 -0.19 -0.05 0.00 3 1 -0.15 0.26 0.00 0.22 -0.43 0.00 -0.22 0.32 0.00 4 1 -0.25 -0.43 0.00 -0.08 -0.04 0.00 -0.25 -0.45 0.00 5 1 0.30 0.00 0.00 0.58 0.01 0.00 0.22 -0.03 0.00 6 1 -0.25 0.43 0.00 -0.23 0.33 0.00 0.13 -0.30 0.00 7 7 0.02 0.00 0.00 0.09 0.01 0.00 0.03 -0.03 0.00 8 7 -0.01 -0.02 0.00 -0.02 0.03 0.00 0.05 0.08 0.00 9 7 -0.01 0.02 0.00 0.02 -0.08 0.00 -0.05 0.04 0.00 10 5 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.03 -0.03 0.00 11 5 0.00 0.01 0.00 -0.05 0.02 0.00 -0.01 -0.02 0.00 12 5 -0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.8037 1314.1338 1400.3536 Red. masses -- 4.2991 1.4733 1.9468 Frc consts -- 3.9313 1.4991 2.2493 IR Inten -- 0.0000 0.0000 10.6541 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 -0.11 -0.34 0.00 2 1 0.29 0.00 0.00 -0.24 0.00 0.00 0.20 -0.09 0.00 3 1 0.19 -0.33 0.00 -0.26 0.44 0.00 0.30 -0.53 0.00 4 1 -0.14 -0.25 0.00 0.12 0.21 0.00 -0.06 -0.27 0.00 5 1 -0.39 0.00 0.00 0.51 0.00 0.00 0.26 -0.08 0.00 6 1 -0.14 0.25 0.00 0.12 -0.21 0.00 0.22 -0.41 0.00 7 7 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.03 -0.07 0.00 8 7 0.07 0.13 0.00 0.05 0.09 0.00 0.08 0.00 0.00 9 7 0.07 -0.13 0.00 0.05 -0.09 0.00 -0.04 0.06 0.00 10 5 0.14 -0.25 0.00 0.01 -0.01 0.00 -0.11 0.17 0.00 11 5 0.14 0.25 0.00 0.01 0.01 0.00 0.11 0.07 0.00 12 5 -0.29 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.07 0.00 22 23 24 E' E' E' Frequencies -- 1400.3555 1492.5097 1492.5102 Red. masses -- 1.9468 4.2402 4.2402 Frc consts -- 2.2493 5.5651 5.5651 IR Inten -- 10.6574 494.2679 494.2646 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.41 0.00 -0.28 -0.53 0.00 -0.13 -0.05 0.00 2 1 0.42 0.04 0.00 0.16 -0.15 0.00 -0.19 -0.13 0.00 3 1 0.10 0.00 0.00 0.18 -0.14 0.00 0.26 -0.51 0.00 4 1 0.24 0.30 0.00 0.09 0.23 0.00 0.19 -0.06 0.00 5 1 0.55 0.04 0.00 -0.39 0.07 0.00 0.46 0.06 0.00 6 1 0.11 0.02 0.00 -0.20 -0.02 0.00 -0.06 0.24 0.00 7 7 -0.07 0.04 0.00 0.18 0.07 0.00 -0.22 0.06 0.00 8 7 0.01 -0.08 0.00 0.15 0.23 0.00 -0.06 0.09 0.00 9 7 0.07 0.05 0.00 0.03 0.13 0.00 -0.16 0.21 0.00 10 5 0.06 0.05 0.00 -0.09 -0.16 0.00 0.18 -0.19 0.00 11 5 -0.05 -0.17 0.00 -0.16 -0.21 0.00 0.12 -0.12 0.00 12 5 -0.18 0.03 0.00 -0.17 -0.13 0.00 0.20 -0.11 0.00 25 26 27 E' E' A1' Frequencies -- 2639.7711 2639.7715 2649.6980 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5109 4.5109 4.5541 IR Inten -- 283.8028 283.8022 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 -0.01 -0.01 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 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 1 -0.50 0.29 0.00 0.49 -0.29 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 0.18 0.10 0.00 0.68 0.39 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 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 28 29 30 A1' E' E' Frequencies -- 3641.8684 3643.6923 3643.6927 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4147 8.4178 8.4178 IR Inten -- 0.0000 39.7855 39.7872 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 -0.19 0.11 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 0.49 0.28 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 -0.20 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 0.01 0.00 8 7 -0.04 0.02 0.00 0.01 -0.01 0.00 -0.05 0.03 0.00 9 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 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 -- 342.52494 342.52494 685.04988 X 0.97783 -0.20939 0.00000 Y 0.20939 0.97783 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): 5.26893 5.26893 2.63447 Zero-point vibrational energy 245817.1 (Joules/Mol) 58.75170 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.87 416.87 582.11 755.50 755.50 (Kelvin) 1021.80 1021.81 1053.75 1243.90 1335.16 1335.16 1348.50 1359.33 1359.34 1359.74 1513.80 1555.06 1555.06 1792.43 1890.74 2014.79 2014.80 2147.39 2147.39 3798.04 3798.04 3812.32 5239.83 5242.45 5242.45 Zero-point correction= 0.093627 (Hartree/Particle) Thermal correction to Energy= 0.098836 Thermal correction to Enthalpy= 0.099780 Thermal correction to Gibbs Free Energy= 0.067194 Sum of electronic and zero-point Energies= -242.590972 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584819 Sum of electronic and thermal Free Energies= -242.617406 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.440 68.585 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.243 14.478 7.164 Vibration 1 0.686 1.693 1.475 Vibration 2 0.686 1.693 1.475 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 0.123937D-30 -30.906801 -71.165538 Total V=0 0.144028D+13 12.158446 27.995858 Vib (Bot) 0.255324D-42 -42.592908 -98.073794 Vib (Bot) 1 0.660115D+00 -0.180380 -0.415341 Vib (Bot) 2 0.660113D+00 -0.180382 -0.415344 Vib (Bot) 3 0.439050D+00 -0.357486 -0.823142 Vib (Bot) 4 0.305957D+00 -0.514339 -1.184310 Vib (Bot) 5 0.305955D+00 -0.514342 -1.184317 Vib (V=0) 0.296715D+01 0.472339 1.087602 Vib (V=0) 1 0.132810D+01 0.123231 0.283750 Vib (V=0) 2 0.132810D+01 0.123231 0.283749 Vib (V=0) 3 0.116541D+01 0.066477 0.153069 Vib (V=0) 4 0.108618D+01 0.035903 0.082669 Vib (V=0) 5 0.108618D+01 0.035902 0.082668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169141D+05 4.228248 9.735902 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000011397 0.000000000 2 1 -0.000009236 -0.000005332 0.000000000 3 1 -0.000009870 0.000005698 0.000000000 4 1 0.000000000 0.000010665 0.000000000 5 1 0.000009870 0.000005698 0.000000000 6 1 0.000009236 -0.000005332 0.000000000 7 7 -0.000012375 -0.000007145 0.000000000 8 7 0.000000000 0.000014290 0.000000000 9 7 0.000012375 -0.000007145 0.000000000 10 5 -0.000016437 0.000009490 0.000000000 11 5 0.000000000 -0.000018980 0.000000000 12 5 0.000016437 0.000009490 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018980 RMS 0.000008206 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 0.05460 Eigenvalues --- 0.05460 0.08140 0.08140 0.13845 0.16584 Eigenvalues --- 0.16584 0.17012 0.17472 0.22398 0.32869 Eigenvalues --- 0.32869 0.60009 0.60009 0.71520 0.74280 Eigenvalues --- 0.99830 0.99830 1.15175 1.15175 1.15405 Angle between quadratic step and forces= 23.87 degrees. ClnCor: largest displacement from symmetrization is 4.33D-10 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.40D-15 for atom 3. 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 4.57158 -0.00001 0.00000 -0.00002 -0.00002 4.57156 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.33022 -0.00001 0.00000 -0.00002 -0.00002 4.33020 Y2 2.50006 -0.00001 0.00000 -0.00001 -0.00001 2.50004 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.95910 -0.00001 0.00000 -0.00001 -0.00001 3.95909 Y3 -2.28579 0.00001 0.00000 0.00001 0.00001 -2.28578 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -5.00011 0.00001 0.00000 0.00002 0.00002 -5.00009 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -3.95910 0.00001 0.00000 0.00001 0.00001 -3.95909 Y5 -2.28579 0.00001 0.00000 0.00001 0.00001 -2.28578 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -4.33022 0.00001 0.00000 0.00002 0.00002 -4.33020 Y6 2.50006 -0.00001 0.00000 -0.00001 -0.00001 2.50004 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.30665 -0.00001 0.00000 -0.00001 -0.00001 -2.30665 Y7 -1.33174 -0.00001 0.00000 0.00000 0.00000 -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 2.66349 0.00001 0.00000 0.00001 0.00001 2.66350 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30665 0.00001 0.00000 0.00001 0.00001 2.30665 Y9 -1.33174 -0.00001 0.00000 0.00000 0.00000 -1.33175 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -2.37430 -0.00002 0.00000 -0.00002 -0.00002 -2.37432 Y10 1.37080 0.00001 0.00000 0.00001 0.00001 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 -2.74160 -0.00002 0.00000 -0.00002 -0.00002 -2.74162 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.37430 0.00002 0.00000 0.00002 0.00002 2.37432 Y12 1.37080 0.00001 0.00000 0.00001 0.00001 1.37081 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.422491D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-6-1-1\Freq\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\18-Oct-20 14\0\\# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafin e\\Borazine Frequency\\0,1\H,-0.0000000037,2.41917597,0.\H,2.291456207 2,1.3229728649,0.\H,2.0950678463,-1.2095879785,0.\H,0.0000000041,-2.64 59457163,0.\H,-2.0950678425,-1.209587985,0.\H,-2.2914562113,1.32297285 78,0.\N,-1.2206258098,-0.7047286403,0.\N,-0.0000000022,1.4094572832,0. \N,1.220625812,-0.7047286365,0.\B,-1.2564238081,0.7253966234,0.\B,0.00 00000022,-1.4507932442,0.\B,1.2564238058,0.7253966272,0.\\Version=ES64 L-G09RevD.01\State=1-A1'\HF=-242.6845991\RMSD=3.513e-09\RMSF=8.206e-06 \ZeroPoint=0.0936268\Thermal=0.0988362\Dipole=0.,0.,0.\DipoleDeriv=0.1 82071,0.0000065,0.,-0.0000012,0.1273903,0.,0.,0.,0.2573692,-0.3055057, -0.1009315,0.,-0.1009315,-0.1889601,0.,0.,0.,-0.1249376,0.1410628,0.02 36749,0.,0.0236827,0.1683985,0.,0.,0.,0.2573692,-0.130688,0.0000036,0. 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Job cpu time: 0 days 0 hours 2 minutes 0.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 18 11:17:10 2014.