Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1300. 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 08-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\km816\Inorg comp labs\KM816_BBr3_freq_GEN.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=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; -------------- BBr3 frequency -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Br 1.67487 -0.96699 0. Br -1.67487 -0.96699 0. Br 0. 1.93397 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 5 0 0.000000 0.000000 0.000000 2 35 0 1.674871 -0.966987 0.000000 3 35 0 -1.674871 -0.966987 0.000000 4 35 0 0.000000 1.933975 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933975 0.000000 3 Br 1.933975 3.349743 0.000000 4 Br 1.933975 3.349743 3.349743 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 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 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.933975 0.000000 3 35 0 1.674871 -0.966987 0.000000 4 35 0 -1.674871 -0.966987 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414222 1.1414222 0.5707111 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 5 No pseudopotential on this center. 2 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9526564234 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 6.07D-02 NBF= 17 3 11 7 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 11 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A2') (E") (E") (A1') (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1161926. 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) = -64.4364529554 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.7156 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 38 NOA= 13 NOB= 13 NVA= 25 NVB= 25 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=1138013. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.61D-15 1.11D-08 XBig12= 6.98D+01 5.89D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.61D-15 1.11D-08 XBig12= 5.79D+00 6.67D-01. 9 vectors produced by pass 2 Test12= 3.61D-15 1.11D-08 XBig12= 6.36D-02 1.24D-01. 9 vectors produced by pass 3 Test12= 3.61D-15 1.11D-08 XBig12= 2.80D-04 6.74D-03. 9 vectors produced by pass 4 Test12= 3.61D-15 1.11D-08 XBig12= 5.53D-07 2.84D-04. 7 vectors produced by pass 5 Test12= 3.61D-15 1.11D-08 XBig12= 6.88D-10 1.30D-05. 3 vectors produced by pass 6 Test12= 3.61D-15 1.11D-08 XBig12= 1.05D-12 3.17D-07. InvSVY: IOpt=1 It= 1 EMax= 1.14D-15 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 46.73 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') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A2') (E") (E") (A1') (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.89864 -0.83672 -0.79054 -0.79054 -0.50782 Alpha occ. eigenvalues -- -0.42370 -0.42370 -0.37927 -0.32546 -0.32546 Alpha occ. eigenvalues -- -0.32051 -0.32051 -0.29605 Alpha virt. eigenvalues -- -0.08464 -0.00985 0.07169 0.07169 0.39368 Alpha virt. eigenvalues -- 0.40501 0.40501 0.44411 0.45356 0.45356 Alpha virt. eigenvalues -- 0.46289 0.50985 0.50985 0.51791 0.52342 Alpha virt. eigenvalues -- 0.52342 0.58323 1.16386 1.16386 1.33980 Alpha virt. eigenvalues -- 1.35895 1.35895 18.82983 19.13249 19.13249 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922193 0.360646 0.360646 0.360646 2 Br 0.360646 6.790181 -0.076102 -0.076102 3 Br 0.360646 -0.076102 6.790181 -0.076102 4 Br 0.360646 -0.076102 -0.076102 6.790181 Mulliken charges: 1 1 B -0.004131 2 Br 0.001377 3 Br 0.001377 4 Br 0.001377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004131 2 Br 0.001377 3 Br 0.001377 4 Br 0.001377 APT charges: 1 1 B 1.291188 2 Br -0.430391 3 Br -0.430395 4 Br -0.430395 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291188 2 Br -0.430391 3 Br -0.430395 4 Br -0.430395 Electronic spatial extent (au): = 394.7597 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= -51.6440 YY= -51.6440 ZZ= -50.4075 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4122 YY= -0.4122 ZZ= 0.8244 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.0877 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.0877 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2493 YYYY= -549.2493 ZZZZ= -69.5395 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0831 XXZZ= -107.0261 YYZZ= -107.0261 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.195265642339D+01 E-N=-2.382185616847D+02 KE= 3.755899021730D+01 Symmetry A1 KE= 2.838735966080D+01 Symmetry A2 KE= 1.350846743013D+00 Symmetry B1 KE= 5.300590328890D+00 Symmetry B2 KE= 2.520193484594D+00 Exact polarizability: 62.767 0.000 62.765 0.000 0.000 14.646 Approx polarizability: 92.068 0.000 92.068 0.000 0.000 17.348 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 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 --- -0.0130 -0.0064 -0.0046 2.5624 2.5624 4.9089 Low frequencies --- 155.9612 155.9632 267.6939 Diagonal vibrational polarizability: 14.8704179 14.8700779 0.6892436 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' A1' Frequencies -- 155.9612 155.9632 267.6939 Red. masses -- 68.4428 68.4441 78.9183 Frc consts -- 0.9809 0.9809 3.3320 IR Inten -- 0.0843 0.0842 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.39 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 2 35 0.55 0.00 0.00 0.00 -0.51 0.00 0.00 0.58 0.00 3 35 -0.25 0.46 0.00 0.46 0.28 0.00 0.50 -0.29 0.00 4 35 -0.25 -0.46 0.00 -0.46 0.28 0.00 -0.50 -0.29 0.00 4 5 6 A2" E' E' Frequencies -- 377.6456 762.8178 762.8551 Red. masses -- 11.4470 11.7069 11.7068 Frc consts -- 0.9619 4.0136 4.0140 IR Inten -- 3.6527 319.5220 319.5473 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.99 0.00 0.00 0.00 0.99 0.00 2 35 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 -0.08 0.00 3 35 0.00 0.00 -0.05 -0.06 0.03 0.00 0.03 -0.03 0.00 4 35 0.00 0.00 -0.05 -0.06 -0.03 0.00 -0.03 -0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 247.76431 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1581.133731581.133733162.26745 X -0.56063 0.82807 0.00000 Y 0.82807 0.56063 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05478 0.05478 0.02739 Rotational constants (GHZ): 1.14142 1.14142 0.57071 Zero-point vibrational energy 14851.3 (Joules/Mol) 3.54954 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.39 224.40 385.15 543.35 1097.52 (Kelvin) 1097.58 Zero-point correction= 0.005657 (Hartree/Particle) Thermal correction to Energy= 0.010729 Thermal correction to Enthalpy= 0.011673 Thermal correction to Gibbs Free Energy= -0.025219 Sum of electronic and zero-point Energies= -64.430796 Sum of electronic and thermal Energies= -64.425724 Sum of electronic and thermal Enthalpies= -64.424780 Sum of electronic and thermal Free Energies= -64.461672 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.732 14.432 77.645 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 26.887 Vibrational 4.955 8.470 8.336 Vibration 1 0.620 1.896 2.598 Vibration 2 0.620 1.896 2.598 Vibration 3 0.673 1.732 1.611 Vibration 4 0.748 1.518 1.049 Q Log10(Q) Ln(Q) Total Bot 0.398025D+12 11.599910 26.709780 Total V=0 0.159124D+15 14.201735 32.700704 Vib (Bot) 0.154787D-01 -1.810266 -4.168292 Vib (Bot) 1 0.129785D+01 0.113223 0.260707 Vib (Bot) 2 0.129783D+01 0.113218 0.260693 Vib (Bot) 3 0.722795D+00 -0.140985 -0.324629 Vib (Bot) 4 0.479557D+00 -0.319160 -0.734892 Vib (V=0) 0.618812D+01 0.791559 1.822632 Vib (V=0) 1 0.189083D+01 0.276652 0.637016 Vib (V=0) 2 0.189081D+01 0.276649 0.637007 Vib (V=0) 3 0.137888D+01 0.139527 0.321273 Vib (V=0) 4 0.119280D+01 0.076568 0.176305 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.167750D+06 5.224663 12.030231 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 35 -0.000012802 0.000007391 0.000000000 3 35 0.000012802 0.000007391 0.000000000 4 35 0.000000000 -0.000014782 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014782 RMS 0.000007391 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.22591 Y1 -0.00001 0.22590 Z1 0.00000 0.00000 0.05678 X2 -0.10322 0.04835 0.00000 0.13585 Y2 0.04835 -0.04739 0.00000 -0.06311 0.06297 Z2 0.00000 0.00000 -0.01893 0.00000 0.00000 X3 -0.10322 -0.04834 0.00000 -0.02910 -0.00255 Y3 -0.04835 -0.04739 0.00000 0.00255 0.00500 Z3 0.00000 0.00000 -0.01893 0.00000 0.00000 X4 -0.01948 0.00000 0.00000 -0.00353 0.01732 Y4 0.00000 -0.13113 0.00000 0.01221 -0.02058 Z4 0.00000 0.00000 -0.01893 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00632 X3 0.00000 0.13585 Y3 0.00000 0.06311 0.06297 Z3 0.00630 0.00000 0.00000 0.00632 X4 0.00000 -0.00353 -0.01732 0.00000 0.02654 Y4 0.00000 -0.01221 -0.02058 0.00000 0.00000 Z4 0.00630 0.00000 0.00000 0.00630 0.00000 Y4 Z4 Y4 0.17228 Z4 0.00000 0.00632 ITU= 0 Eigenvalues --- 0.06340 0.06340 0.07534 0.21402 0.35223 Eigenvalues --- 0.35225 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 1.32D-09 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.26D-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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.16505 -0.00001 0.00000 -0.00006 -0.00006 3.16499 Y2 -1.82734 0.00001 0.00000 0.00003 0.00003 -1.82731 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.16505 0.00001 0.00000 0.00006 0.00006 -3.16499 Y3 -1.82734 0.00001 0.00000 0.00003 0.00003 -1.82731 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 3.65468 -0.00001 0.00000 -0.00007 -0.00007 3.65461 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.531551D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-134|Freq|RB3LYP|Gen|B1Br3|KM816|08-May-2018 |0||# freq b3lyp/gen geom=connectivity pseudo=read gfinput||BBr3 frequ ency||0,1|B,0.,0.,0.|Br,1.6748714296,-0.9669874707,0.|Br,-1.6748714296 ,-0.9669874707,0.|Br,0.,1.9339749415,0.||Version=EM64W-G09RevD.01|Stat e=1-A1'|HF=-64.436453|RMSD=4.984e-009|RMSF=7.391e-006|ZeroPoint=0.0056 565|Thermal=0.0107287|Dipole=0.,0.,0.|DipoleDeriv=1.8375327,-0.0000328 ,0.,-0.0000328,1.8374948,0.,0.,0.,0.1985357,-0.8255518,0.3690218,0.,0. 3690218,-0.3994421,0.,0.,0.,-0.0661795,-0.8255624,-0.3690108,0.,-0.369 0165,-0.3994429,0.,0.,0.,-0.0661788,-0.1863976,0.0000054,0.,0.0000112, -1.0386078,0.,0.,0.,-0.0661788|Polar=62.7656788,0.0008861,62.7667021,0 .,0.,14.6455314|PG=D03H [O(B1),3C2(Br1)]|NImag=0||0.22591464,-0.000010 40,0.22590263,0.,0.,0.05677812,-0.10321642,0.04834713,0.,0.13584714,0. 04834713,-0.04738997,0.,-0.06311007,0.06297391,0.,0.,-0.01892575,0.,0. ,0.00632166,-0.10321734,-0.04834290,0.,-0.02910307,-0.00255199,0.,0.13 584714,-0.04834576,-0.04738857,0.,0.00255199,0.00499574,0.,0.06311007, 0.06297391,0.,0.,-0.01892597,0.,0.,0.00630205,0.,0.,0.00632166,-0.0194 7835,0.00000097,0.,-0.00352896,0.01731721,0.,-0.00352896,-0.01731721,0 .,0.02653729,0.00000383,-0.13112757,0.,0.01221322,-0.02057837,0.,-0.01 221322,-0.02057837,0.,0.,0.17228376,0.,0.,-0.01892597,0.,0.,0.00630205 ,0.,0.,0.00630205,0.,0.,0.00632166||0.,0.,0.,0.00001280,-0.00000739,0. ,-0.00001280,-0.00000739,0.,0.,0.00001478,0.|||@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 08 15:43:53 2018.