Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102183/Gau-27227.inp" -scrdir="/home/scan-user-1/run/102183/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27228. 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 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8292830.cx1b/rwf ---------------------------------------------------------------------- # 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; --------------------------------- Boratabenzene 6-31g Frequency C2v --------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.21942 0.67704 C 0. 0. 1.37522 C 0. -1.21942 0.67704 C 0. -1.27769 -0.72058 C 0. 1.27769 -0.72058 H 0. 2.14194 1.27046 H 0. 0. 2.46671 H 0. -2.14194 1.27046 H 0. -2.28259 -1.16012 H 0. 0. -2.7514 H 0. 2.28259 -1.16012 B 0. 0. -1.53295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219423 0.677035 2 6 0 0.000000 0.000000 1.375220 3 6 0 0.000000 -1.219423 0.677035 4 6 0 0.000000 -1.277694 -0.720583 5 6 0 0.000000 1.277694 -0.720583 6 1 0 0.000000 2.141943 1.270457 7 1 0 0.000000 0.000000 2.466713 8 1 0 0.000000 -2.141943 1.270457 9 1 0 0.000000 -2.282594 -1.160119 10 1 0 0.000000 0.000000 -2.751395 11 1 0 0.000000 2.282594 -1.160119 12 5 0 0.000000 0.000000 -1.532948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405153 0.000000 3 C 2.438846 1.405153 0.000000 4 C 2.861631 2.454566 1.398832 0.000000 5 C 1.398832 2.454566 2.861631 2.555388 0.000000 6 H 1.096901 2.144503 3.413346 3.957039 2.170522 7 H 2.165627 1.091493 2.165627 3.433855 3.433855 8 H 3.413346 2.144503 1.096901 2.170522 3.957039 9 H 3.954650 3.411478 2.122609 1.096821 3.587317 10 H 3.638836 4.126615 3.638836 2.399312 2.399312 11 H 2.122609 3.411478 3.954650 3.587317 1.096821 12 B 2.524087 2.908168 2.524087 1.514080 1.514080 6 7 8 9 10 6 H 0.000000 7 H 2.453354 0.000000 8 H 4.283886 2.453354 0.000000 9 H 5.048191 4.285341 2.434642 0.000000 10 H 4.556667 5.218108 4.556667 2.782516 0.000000 11 H 2.434642 4.285341 5.048191 4.565188 2.782516 12 B 3.528031 3.999661 3.528031 2.312842 1.218447 11 12 11 H 0.000000 12 B 2.312842 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219423 0.677035 2 6 0 0.000000 0.000000 1.375220 3 6 0 0.000000 -1.219423 0.677035 4 6 0 0.000000 -1.277694 -0.720583 5 6 0 0.000000 1.277694 -0.720583 6 1 0 0.000000 2.141943 1.270457 7 1 0 0.000000 0.000000 2.466713 8 1 0 0.000000 -2.141943 1.270457 9 1 0 0.000000 -2.282594 -1.160119 10 1 0 0.000000 0.000000 -2.751395 11 1 0 0.000000 2.282594 -1.160119 12 5 0 0.000000 0.000000 -1.532948 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5095410 5.3412837 2.7120539 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3720287457 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-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) = -219.020522989 A.U. after 14 cycles NFock= 14 Conv=0.76D-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=33414479. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.70D-15 3.70D-09 XBig12= 1.12D+02 7.56D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.70D-15 3.70D-09 XBig12= 2.29D+01 1.73D+00. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 1.64D-01 9.70D-02. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 5.29D-04 4.82D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 1.19D-06 1.57D-04. 27 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 1.07D-09 4.79D-06. 7 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 9.12D-13 1.71D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 8.36D-16 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 65.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32169 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13209 -0.09170 -0.08375 -0.03492 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35288 0.35785 0.37025 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50922 0.51674 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69085 0.73806 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83738 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98931 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03236 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13412 1.16334 1.18820 1.26628 1.28279 Alpha virt. eigenvalues -- 1.30648 1.39441 1.39747 1.40914 1.48828 Alpha virt. eigenvalues -- 1.55973 1.58321 1.61784 1.62228 1.63727 Alpha virt. eigenvalues -- 1.75573 1.84653 1.86833 2.00411 2.06991 Alpha virt. eigenvalues -- 2.07254 2.08977 2.11661 2.11758 2.15266 Alpha virt. eigenvalues -- 2.18610 2.20395 2.28186 2.36343 2.45628 Alpha virt. eigenvalues -- 2.48179 2.50354 2.52049 2.53013 2.53653 Alpha virt. eigenvalues -- 2.58796 2.59189 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67680 2.73907 2.74837 2.77916 2.81020 Alpha virt. eigenvalues -- 2.88085 2.91980 2.93106 3.13326 3.19473 Alpha virt. eigenvalues -- 3.24200 3.31688 3.41496 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62022 3.66280 3.86815 4.07554 4.38385 Alpha virt. eigenvalues -- 4.41708 4.61103 4.68163 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860427 0.528387 -0.039742 -0.031099 0.574412 0.322494 2 C 0.528387 4.990314 0.528387 -0.037406 -0.037406 -0.070279 3 C -0.039742 0.528387 4.860427 0.574412 -0.031099 0.007308 4 C -0.031099 -0.037406 0.574412 4.812608 -0.011786 0.000212 5 C 0.574412 -0.037406 -0.031099 -0.011786 4.812608 -0.052680 6 H 0.322494 -0.070279 0.007308 0.000212 -0.052680 0.836431 7 H -0.054929 0.340044 -0.054929 0.006201 0.006201 -0.009969 8 H 0.007308 -0.070279 0.322494 -0.052680 0.000212 -0.000271 9 H 0.000827 0.008780 -0.043544 0.310661 0.003115 0.000018 10 H 0.001128 0.001589 0.001128 -0.026246 -0.026246 -0.000189 11 H -0.043544 0.008780 0.000827 0.003115 0.310661 -0.016107 12 B -0.017380 -0.078129 -0.017380 0.559742 0.559742 0.009123 7 8 9 10 11 12 1 C -0.054929 0.007308 0.000827 0.001128 -0.043544 -0.017380 2 C 0.340044 -0.070279 0.008780 0.001589 0.008780 -0.078129 3 C -0.054929 0.322494 -0.043544 0.001128 0.000827 -0.017380 4 C 0.006201 -0.052680 0.310661 -0.026246 0.003115 0.559742 5 C 0.006201 0.000212 0.003115 -0.026246 0.310661 0.559742 6 H -0.009969 -0.000271 0.000018 -0.000189 -0.016107 0.009123 7 H 0.803712 -0.009969 -0.000283 0.000012 -0.000283 0.000675 8 H -0.009969 0.836431 -0.016107 -0.000189 0.000018 0.009123 9 H -0.000283 -0.016107 0.840727 -0.002386 -0.000154 -0.060627 10 H 0.000012 -0.000189 -0.002386 0.957629 -0.002386 0.320828 11 H -0.000283 0.000018 -0.000154 -0.002386 0.840727 -0.060627 12 B 0.000675 0.009123 -0.060627 0.320828 -0.060627 3.844679 Mulliken charges: 1 1 C -0.108290 2 C -0.112783 3 C -0.108290 4 C -0.107735 5 C -0.107735 6 H -0.026093 7 H -0.026482 8 H -0.026093 9 H -0.041028 10 H -0.224673 11 H -0.041028 12 B -0.069770 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134383 2 C -0.139265 3 C -0.134383 4 C -0.148763 5 C -0.148763 12 B -0.294443 APT charges: 1 1 C 0.134987 2 C -0.261624 3 C 0.134987 4 C -0.221352 5 C -0.221352 6 H -0.095709 7 H -0.072747 8 H -0.095709 9 H -0.093126 10 H -0.278515 11 H -0.093126 12 B 0.163289 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039278 2 C -0.334371 3 C 0.039278 4 C -0.314479 5 C -0.314479 12 B -0.115227 Electronic spatial extent (au): = 498.8905 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8455 Tot= 2.8455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9731 YY= -43.8551 ZZ= -49.9593 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2894 YY= 1.4074 ZZ= -4.6968 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3859 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6205 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6396 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1655 YYYY= -364.7257 ZZZZ= -431.1271 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9371 XXZZ= -73.2490 YYZZ= -124.8743 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883720287457D+02 E-N=-8.921757914321D+02 KE= 2.169336368861D+02 Symmetry A1 KE= 1.339790498328D+02 Symmetry A2 KE= 2.150428886326D+00 Symmetry B1 KE= 3.751887963009D+00 Symmetry B2 KE= 7.705227020397D+01 Exact polarizability: 26.846 0.000 83.368 0.000 0.000 86.204 Approx polarizability: 40.287 0.000 136.481 0.000 0.000 142.532 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.1034 -0.0008 -0.0006 -0.0006 3.1885 5.0012 Low frequencies --- 371.3009 404.4183 565.0800 Diagonal vibrational polarizability: 2.8337401 1.9702512 3.0005499 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 B2 Frequencies -- 371.3009 404.4183 565.0800 Red. masses -- 2.6874 3.2195 5.7675 Frc consts -- 0.2183 0.3102 1.0851 IR Inten -- 2.3049 0.0000 0.1556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.22 0.00 0.00 0.00 0.23 0.22 2 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 3 6 -0.08 0.00 0.00 -0.22 0.00 0.00 0.00 0.23 -0.22 4 6 -0.14 0.00 0.00 0.23 0.00 0.00 0.00 -0.22 -0.21 5 6 -0.14 0.00 0.00 -0.23 0.00 0.00 0.00 -0.22 0.21 6 1 -0.20 0.00 0.00 0.52 0.00 0.00 0.00 0.31 0.08 7 1 0.38 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 8 1 -0.20 0.00 0.00 -0.52 0.00 0.00 0.00 0.31 -0.08 9 1 -0.35 0.00 0.00 0.36 0.00 0.00 0.00 -0.34 0.06 10 1 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.00 11 1 -0.35 0.00 0.00 -0.36 0.00 0.00 0.00 -0.34 -0.06 12 5 0.25 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 4 5 6 A1 B1 B1 Frequencies -- 568.3387 607.6479 710.6932 Red. masses -- 6.2921 1.4179 2.2827 Frc consts -- 1.1975 0.3085 0.6793 IR Inten -- 0.0886 11.4055 3.3448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.20 0.03 -0.05 0.00 0.00 0.18 0.00 0.00 2 6 0.00 0.00 0.32 0.12 0.00 0.00 -0.14 0.00 0.00 3 6 0.00 0.20 0.03 -0.05 0.00 0.00 0.18 0.00 0.00 4 6 0.00 0.29 -0.01 0.10 0.00 0.00 -0.09 0.00 0.00 5 6 0.00 -0.29 -0.01 0.10 0.00 0.00 -0.09 0.00 0.00 6 1 0.00 -0.02 -0.24 -0.45 0.00 0.00 -0.08 0.00 0.00 7 1 0.00 0.00 0.31 -0.28 0.00 0.00 -0.59 0.00 0.00 8 1 0.00 0.02 -0.24 -0.45 0.00 0.00 -0.08 0.00 0.00 9 1 0.00 0.18 0.21 -0.31 0.00 0.00 -0.50 0.00 0.00 10 1 0.00 0.00 -0.37 -0.54 0.00 0.00 -0.18 0.00 0.00 11 1 0.00 -0.18 0.21 -0.31 0.00 0.00 -0.50 0.00 0.00 12 5 0.00 0.00 -0.39 -0.01 0.00 0.00 0.13 0.00 0.00 7 8 9 B1 A2 B1 Frequencies -- 755.8877 814.6980 873.4452 Red. masses -- 1.2428 1.2467 1.4375 Frc consts -- 0.4184 0.4875 0.6461 IR Inten -- 7.1908 0.0000 27.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 2 6 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 3 6 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 4 6 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 5 6 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 6 1 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 0.00 0.00 7 1 -0.82 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 8 1 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 0.00 0.00 9 1 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 0.00 0.00 10 1 0.36 0.00 0.00 0.00 0.00 0.00 0.77 0.00 0.00 11 1 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 0.00 0.00 12 5 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 10 11 12 A1 B2 A1 Frequencies -- 905.9213 917.1676 950.7259 Red. masses -- 3.5404 1.2954 6.0050 Frc consts -- 1.7119 0.6420 3.1980 IR Inten -- 0.1174 0.8672 0.3362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.06 0.00 -0.04 -0.06 0.00 0.31 0.18 2 6 0.00 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 -0.22 3 6 0.00 0.02 -0.06 0.00 -0.04 0.06 0.00 -0.31 0.18 4 6 0.00 0.25 0.04 0.00 -0.06 0.00 0.00 0.13 0.09 5 6 0.00 -0.25 0.04 0.00 -0.06 0.00 0.00 -0.13 0.09 6 1 0.00 0.04 -0.17 0.00 0.00 -0.12 0.00 0.25 0.26 7 1 0.00 0.00 -0.14 0.00 0.19 0.00 0.00 0.00 -0.20 8 1 0.00 -0.04 -0.17 0.00 0.00 0.12 0.00 -0.25 0.26 9 1 0.00 0.43 -0.33 0.00 -0.10 0.08 0.00 0.21 -0.15 10 1 0.00 0.00 0.30 0.00 0.94 0.00 0.00 0.00 -0.32 11 1 0.00 -0.43 -0.33 0.00 -0.10 -0.08 0.00 -0.21 -0.15 12 5 0.00 0.00 0.28 0.00 0.10 0.00 0.00 0.00 -0.32 13 14 15 A2 B1 A1 Frequencies -- 951.3773 960.3917 1012.2701 Red. masses -- 1.3066 1.1663 2.3593 Frc consts -- 0.6968 0.6338 1.4244 IR Inten -- 0.0000 1.8176 3.9346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 -0.06 0.00 0.00 0.00 0.13 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.25 3 6 0.09 0.00 0.00 -0.06 0.00 0.00 0.00 -0.13 0.00 4 6 -0.08 0.00 0.00 0.05 0.00 0.00 0.00 -0.02 -0.10 5 6 0.08 0.00 0.00 0.05 0.00 0.00 0.00 0.02 -0.10 6 1 0.53 0.00 0.00 0.53 0.00 0.00 0.00 0.31 -0.25 7 1 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 0.26 8 1 -0.53 0.00 0.00 0.53 0.00 0.00 0.00 -0.31 -0.25 9 1 0.45 0.00 0.00 -0.38 0.00 0.00 0.00 0.14 -0.48 10 1 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.05 11 1 -0.45 0.00 0.00 -0.38 0.00 0.00 0.00 -0.14 -0.48 12 5 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.05 16 17 18 B2 B2 A1 Frequencies -- 1084.7801 1175.1188 1179.8403 Red. masses -- 1.3624 1.0797 1.1584 Frc consts -- 0.9446 0.8784 0.9501 IR Inten -- 3.3531 0.9444 1.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 2 6 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 3 6 0.00 -0.04 0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 4 6 0.00 -0.04 -0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 5 6 0.00 -0.04 0.08 0.00 0.00 0.02 0.00 0.01 -0.04 6 1 0.00 0.08 -0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 7 1 0.00 0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 8 1 0.00 0.08 0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 9 1 0.00 0.15 -0.52 0.00 -0.08 0.18 0.00 0.15 -0.42 10 1 0.00 -0.26 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 11 1 0.00 0.15 0.52 0.00 -0.08 -0.18 0.00 -0.15 -0.42 12 5 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 19 20 21 B2 B2 A1 Frequencies -- 1227.4331 1333.4482 1449.0001 Red. masses -- 2.3771 2.2847 1.9902 Frc consts -- 2.1101 2.3935 2.4619 IR Inten -- 1.3484 30.6991 9.1258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.06 0.00 -0.02 0.09 0.00 -0.08 -0.01 2 6 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 3 6 0.00 0.04 0.06 0.00 -0.02 -0.09 0.00 0.08 -0.01 4 6 0.00 0.09 -0.02 0.00 -0.08 0.17 0.00 -0.09 0.15 5 6 0.00 0.09 0.02 0.00 -0.08 -0.17 0.00 0.09 0.15 6 1 0.00 -0.12 0.21 0.00 -0.18 0.35 0.00 0.15 -0.38 7 1 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 0.00 -0.06 8 1 0.00 -0.12 -0.21 0.00 -0.18 -0.35 0.00 -0.15 -0.38 9 1 0.00 0.24 -0.35 0.00 0.19 -0.43 0.00 0.19 -0.49 10 1 0.00 0.62 0.00 0.00 0.16 0.00 0.00 0.00 -0.13 11 1 0.00 0.24 0.35 0.00 0.19 0.43 0.00 -0.19 -0.49 12 5 0.00 -0.32 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 22 23 24 B2 B2 A1 Frequencies -- 1462.9746 1564.5838 1591.9133 Red. masses -- 2.0550 4.1863 4.2807 Frc consts -- 2.5915 6.0378 6.3915 IR Inten -- 13.8627 7.2345 40.2308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 2 6 0.00 0.05 0.00 0.00 0.38 0.00 0.00 0.00 -0.17 3 6 0.00 0.05 0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 4 6 0.00 -0.04 -0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 5 6 0.00 -0.04 0.09 0.00 0.12 0.09 0.00 0.01 -0.19 6 1 0.00 -0.33 0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 7 1 0.00 -0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 8 1 0.00 -0.33 -0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 9 1 0.00 -0.09 -0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 10 1 0.00 -0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 11 1 0.00 -0.09 0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 12 5 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 25 26 27 A1 A1 B2 Frequencies -- 2446.8469 3027.4424 3029.6398 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8617 5.8262 5.8540 IR Inten -- 368.2988 108.1736 0.1309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 4 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.04 0.02 5 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.04 -0.02 6 1 0.00 0.01 0.00 0.00 0.45 0.28 0.00 0.43 0.27 7 1 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.45 0.28 0.00 0.43 -0.27 9 1 0.00 -0.02 -0.02 0.00 0.41 0.18 0.00 -0.45 -0.20 10 1 0.00 0.00 0.99 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.02 -0.02 0.00 -0.41 0.18 0.00 -0.45 0.20 12 5 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 B2 A1 A1 Frequencies -- 3059.7238 3061.3146 3116.2385 Red. masses -- 1.0928 1.0886 1.0927 Frc consts -- 6.0276 6.0106 6.2521 IR Inten -- 379.6684 10.0363 111.9968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.03 0.02 0.00 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 3 6 0.00 0.04 -0.02 0.00 -0.03 0.02 0.00 0.02 -0.01 4 6 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 0.01 0.00 5 6 0.00 0.04 -0.02 0.00 0.04 -0.02 0.00 -0.01 0.00 6 1 0.00 -0.41 -0.26 0.00 -0.34 -0.22 0.00 0.19 0.12 7 1 0.00 0.01 0.00 0.00 0.00 0.30 0.00 0.00 0.94 8 1 0.00 -0.41 0.26 0.00 0.34 -0.22 0.00 -0.19 0.12 9 1 0.00 -0.46 -0.21 0.00 0.49 0.22 0.00 -0.08 -0.04 10 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 11 1 0.00 -0.46 0.21 0.00 -0.49 0.22 0.00 0.08 -0.04 12 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.56652 337.88529 665.45182 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26442 0.25634 0.13016 Rotational constants (GHZ): 5.50954 5.34128 2.71205 Zero-point vibrational energy 246309.1 (Joules/Mol) 58.86928 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.22 581.87 813.02 817.71 874.27 (Kelvin) 1022.53 1087.55 1172.17 1256.69 1303.42 1319.60 1367.88 1368.82 1381.79 1456.43 1560.75 1690.73 1697.52 1766.00 1918.53 2084.79 2104.89 2251.08 2290.41 3520.46 4355.81 4358.97 4402.25 4404.54 4483.57 Zero-point correction= 0.093814 (Hartree/Particle) Thermal correction to Energy= 0.098516 Thermal correction to Enthalpy= 0.099460 Thermal correction to Gibbs Free Energy= 0.066823 Sum of electronic and zero-point Energies= -218.926709 Sum of electronic and thermal Energies= -218.922007 Sum of electronic and thermal Enthalpies= -218.921063 Sum of electronic and thermal Free Energies= -218.953700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.820 18.843 68.692 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 24.424 Vibrational 60.042 12.881 5.326 Vibration 1 0.743 1.531 1.074 Vibration 2 0.770 1.461 0.947 Vibration 3 0.921 1.107 0.514 Vibration 4 0.924 1.100 0.507 Vibration 5 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.183555D-30 -30.736233 -70.772793 Total V=0 0.260135D+13 12.415199 28.587051 Vib (Bot) 0.142132D-42 -42.847310 -98.659576 Vib (Bot) 1 0.489892D+00 -0.309900 -0.713571 Vib (Bot) 2 0.439293D+00 -0.357246 -0.822589 Vib (Bot) 3 0.273683D+00 -0.562753 -1.295786 Vib (Bot) 4 0.271243D+00 -0.566642 -1.304740 Vib (Bot) 5 0.243799D+00 -0.612968 -1.411411 Vib (V=0) 0.201429D+01 0.304122 0.700268 Vib (V=0) 1 0.120000D+01 0.079180 0.182318 Vib (V=0) 2 0.116557D+01 0.066537 0.153207 Vib (V=0) 3 0.107000D+01 0.029385 0.067660 Vib (V=0) 4 0.106883D+01 0.028910 0.066569 Vib (V=0) 5 0.105627D+01 0.023776 0.054745 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.485746D+05 4.686409 10.790856 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000003987 0.000005232 2 6 0.000000000 0.000000000 -0.000012912 3 6 0.000000000 -0.000003987 0.000005232 4 6 0.000000000 -0.000000636 0.000000048 5 6 0.000000000 0.000000636 0.000000048 6 1 0.000000000 0.000000413 -0.000001371 7 1 0.000000000 0.000000000 0.000001011 8 1 0.000000000 -0.000000413 -0.000001371 9 1 0.000000000 0.000000589 0.000000547 10 1 0.000000000 0.000000000 0.000001072 11 1 0.000000000 -0.000000589 0.000000547 12 5 0.000000000 0.000000000 0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012912 RMS 0.000002715 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 --- 0.01111 0.01513 0.02383 0.02971 0.03441 Eigenvalues --- 0.04730 0.05127 0.05615 0.05850 0.06292 Eigenvalues --- 0.06763 0.08435 0.09279 0.14853 0.15614 Eigenvalues --- 0.17170 0.17533 0.17887 0.24068 0.32167 Eigenvalues --- 0.35427 0.54228 0.56438 0.75508 0.76784 Eigenvalues --- 0.85708 0.98077 0.98561 1.12377 1.16712 Angle between quadratic step and forces= 52.71 degrees. ClnCor: largest displacement from symmetrization is 2.78D-13 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.73D-30 for atom 7. 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 2.30438 0.00000 0.00000 0.00002 0.00002 2.30440 Z1 1.27941 0.00001 0.00000 0.00000 0.00000 1.27942 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.59879 -0.00001 0.00000 -0.00004 -0.00004 2.59875 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.30438 0.00000 0.00000 -0.00002 -0.00002 -2.30440 Z3 1.27941 0.00001 0.00000 0.00000 0.00000 1.27942 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.41449 0.00000 0.00000 -0.00001 -0.00001 -2.41450 Z4 -1.36170 0.00000 0.00000 0.00001 0.00001 -1.36170 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.41449 0.00000 0.00000 0.00001 0.00001 2.41450 Z5 -1.36170 0.00000 0.00000 0.00001 0.00001 -1.36170 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.04769 0.00000 0.00000 0.00002 0.00002 4.04770 Z6 2.40082 0.00000 0.00000 0.00000 0.00000 2.40082 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 4.66141 0.00000 0.00000 -0.00003 -0.00003 4.66138 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -4.04769 0.00000 0.00000 -0.00002 -0.00002 -4.04770 Z8 2.40082 0.00000 0.00000 0.00000 0.00000 2.40082 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -4.31348 0.00000 0.00000 0.00000 0.00000 -4.31348 Z9 -2.19231 0.00000 0.00000 -0.00001 -0.00001 -2.19231 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z10 -5.19938 0.00000 0.00000 0.00003 0.00003 -5.19935 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 4.31348 0.00000 0.00000 0.00000 0.00000 4.31348 Z11 -2.19231 0.00000 0.00000 -0.00001 -0.00001 -2.19231 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z12 -2.89685 0.00000 0.00000 0.00002 0.00002 -2.89683 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-3.678907D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-1\Freq\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\17- Nov-2014\0\\# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine scf=conver=9\\Boratabenzene 6-31g Frequency C2v\\-1,1\C,0.,1.2 19423,0.677035\C,0.,0.,1.37522\C,0.,-1.219423,0.677035\C,0.,-1.277694, -0.720583\C,0.,1.277694,-0.720583\H,0.,2.141943,1.270457\H,0.,0.,2.466 713\H,0.,-2.141943,1.270457\H,0.,-2.282594,-1.160119\H,0.,0.,-2.751395 \H,0.,2.282594,-1.160119\B,0.,0.,-1.532948\\Version=ES64L-G09RevD.01\S tate=1-A1\HF=-219.020523\RMSD=7.556e-10\RMSF=2.715e-06\ZeroPoint=0.093 8142\Thermal=0.0985163\Dipole=0.,0.,1.1194992\DipoleDeriv=-0.1645415,0 .,0.,0.,0.292004,-0.0049022,0.,-0.1791596,0.2774987,-0.2333213,0.,0.,0 .,-0.4436268,0.,0.,0.,-0.1079253,-0.1645415,0.,0.,0.,0.292004,0.004902 2,0.,0.1791596,0.2774987,-0.3111953,0.,0.,0.,0.0750548,0.2596139,0.,-0 .1482362,-0.4279165,-0.3111953,0.,0.,0.,0.0750548,-0.2596139,0.,0.1482 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CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 3 minutes 57.8 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 12:40:39 2014.