Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046789/Gau-12891.inp" -scrdir="/home/scan-user-1/run/10046789/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12892. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 3-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1659332.cx1/rwf ------------------------------------------------------ # 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; ----------------- gm Bbr3 frequency ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00002 0. Br 1.19717 -1.51889 0. Br -1.91395 -0.27736 0. Br 0.71679 1.79625 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 0.000018 0.000000 2 35 0 1.197166 -1.518892 0.000000 3 35 0 -1.913951 -0.277360 0.000000 4 35 0 0.716785 1.796249 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933984 0.000000 3 Br 1.933946 3.349694 0.000000 4 Br 1.933967 3.349765 3.349720 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000018 0.000000 2 35 0 -1.197166 -1.518892 0.000000 3 35 0 1.913951 -0.277360 0.000000 4 35 0 -0.716785 1.796249 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414616 1.1414052 0.5707167 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 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9529103339 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. 1 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= 5.26D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1161062. 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) = -64.4364534359 A.U. after 12 cycles NFock= 12 Conv=0.12D-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 2 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=1137157. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 2.17D-15 6.67D-09 XBig12= 6.98D+01 4.36D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.17D-15 6.67D-09 XBig12= 5.77D+00 6.45D-01. 12 vectors produced by pass 2 Test12= 2.17D-15 6.67D-09 XBig12= 4.47D-02 8.28D-02. 12 vectors produced by pass 3 Test12= 2.17D-15 6.67D-09 XBig12= 7.85D-05 2.96D-03. 12 vectors produced by pass 4 Test12= 2.17D-15 6.67D-09 XBig12= 1.44D-07 9.69D-05. 8 vectors produced by pass 5 Test12= 2.17D-15 6.67D-09 XBig12= 2.82D-10 5.95D-06. 3 vectors produced by pass 6 Test12= 2.17D-15 6.67D-09 XBig12= 2.64D-13 1.24D-07. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 71 with 12 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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.89864 -0.83672 -0.79055 -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 -0.00984 0.07169 0.07170 0.39368 Alpha virt. eigenvalues -- 0.40501 0.40502 0.44411 0.45356 0.45356 Alpha virt. eigenvalues -- 0.46290 0.50985 0.50985 0.51791 0.52340 Alpha virt. eigenvalues -- 0.52342 0.58322 1.16386 1.16386 1.33980 Alpha virt. eigenvalues -- 1.35894 1.35896 18.82985 19.13249 19.13254 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922188 0.360640 0.360657 0.360649 2 Br 0.360640 6.790195 -0.076110 -0.076097 3 Br 0.360657 -0.076110 6.790169 -0.076105 4 Br 0.360649 -0.076097 -0.076105 6.790178 Mulliken charges: 1 1 B -0.004134 2 Br 0.001372 3 Br 0.001389 4 Br 0.001374 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004134 2 Br 0.001372 3 Br 0.001389 4 Br 0.001374 APT charges: 1 1 B 1.291195 2 Br -0.430432 3 Br -0.430376 4 Br -0.430387 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291195 2 Br -0.430432 3 Br -0.430376 4 Br -0.430387 Electronic spatial extent (au): = 394.7570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6441 YY= -51.6440 ZZ= -50.4074 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4123 YY= -0.4121 ZZ= 0.8244 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7136 YYY= 1.7103 ZZZ= 0.0000 XYY= -3.7122 XXY= -1.7105 XXZ= 0.0000 XZZ= 0.0002 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2343 YYYY= -549.2555 ZZZZ= -69.5395 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0010 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0822 XXZZ= -107.0233 YYZZ= -107.0274 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 5.195291033393D+01 E-N=-2.382190627733D+02 KE= 3.755900839800D+01 Symmetry A' KE= 3.368797008841D+01 Symmetry A" KE= 3.871038309583D+00 Exact polarizability: 62.765 0.000 62.768 0.000 0.000 14.645 Approx polarizability: 92.065 0.000 92.069 0.000 0.000 17.348 2 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 --- -0.0001 0.0001 0.0001 1.9202 3.4554 4.5686 Low frequencies --- 155.9396 156.0232 267.7065 Diagonal vibrational polarizability: 14.8669705 14.8735443 0.6892595 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 A' A' A' Frequencies -- 155.9396 156.0232 267.7065 Red. masses -- 68.4330 68.4532 78.9183 Frc consts -- 0.9805 0.9818 3.3323 IR Inten -- 0.0853 0.0833 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.31 0.25 0.00 -0.25 0.31 0.00 0.00 0.00 0.00 2 35 0.21 0.47 0.00 0.49 -0.24 0.00 -0.36 -0.45 0.00 3 35 0.29 -0.45 0.00 -0.42 -0.32 0.00 0.57 -0.08 0.00 4 35 -0.54 -0.06 0.00 -0.03 0.51 0.00 -0.21 0.54 0.00 4 5 6 A" A' A' Frequencies -- 377.5682 762.6703 763.0296 Red. masses -- 11.4470 11.7072 11.7066 Frc consts -- 0.9615 4.0121 4.0157 IR Inten -- 3.6512 319.5694 319.5201 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.54 0.83 0.00 0.83 -0.54 0.00 2 35 0.00 0.00 -0.05 -0.05 -0.06 0.00 -0.01 0.00 0.00 3 35 0.00 0.00 -0.05 -0.04 0.00 0.00 -0.07 0.02 0.00 4 35 0.00 0.00 -0.05 0.01 -0.05 0.00 -0.03 0.06 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 -- 1581.079191581.157363162.23654 X -0.04305 0.99907 0.00000 Y 0.99907 0.04305 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05478 0.05478 0.02739 Rotational constants (GHZ): 1.14146 1.14141 0.57072 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: 224.36 224.48 385.17 543.24 1097.31 (Kelvin) 1097.83 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= -0.026911 Sum of electronic and zero-point Energies= -64.430797 Sum of electronic and thermal Energies= -64.425725 Sum of electronic and thermal Enthalpies= -64.424781 Sum of electronic and thermal Free Energies= -64.463364 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.732 14.432 81.206 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 30.448 Vibrational 4.955 8.470 8.335 Vibration 1 0.620 1.896 2.598 Vibration 2 0.620 1.896 2.597 Vibration 3 0.673 1.732 1.611 Vibration 4 0.748 1.518 1.049 Q Log10(Q) Ln(Q) Total Bot 0.238782D+13 12.378002 28.501403 Total V=0 0.954615D+15 14.979828 34.492329 Vib (Bot) 0.154768D-01 -1.810319 -4.168414 Vib (Bot) 1 0.129803D+01 0.113286 0.260851 Vib (Bot) 2 0.129731D+01 0.113043 0.260290 Vib (Bot) 3 0.722757D+00 -0.141008 -0.324683 Vib (Bot) 4 0.479681D+00 -0.319047 -0.734633 Vib (V=0) 0.618738D+01 0.791507 1.822512 Vib (V=0) 1 0.189100D+01 0.276693 0.637108 Vib (V=0) 2 0.189033D+01 0.276537 0.636749 Vib (V=0) 3 0.137885D+01 0.139517 0.321250 Vib (V=0) 4 0.119289D+01 0.076600 0.176377 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.100649D+07 6.002808 13.821976 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000009203 0.000004066 0.000000000 2 35 0.000000289 0.000010772 0.000000000 3 35 0.000005614 -0.000003662 0.000000000 4 35 -0.000015107 -0.000011176 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015107 RMS 0.000007161 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 0.22596 Y1 0.00010 0.22587 Z1 0.00000 0.00000 0.05675 X2 -0.06229 0.05427 0.00000 0.08243 Y2 0.05429 -0.08830 0.00000 -0.07087 0.11640 Z2 0.00000 0.00000 -0.01892 0.00000 0.00000 X3 -0.12884 -0.01589 0.00000 -0.02444 0.00918 Y3 -0.01594 -0.02179 0.00000 0.01432 0.00031 Z3 0.00000 0.00000 -0.01893 0.00000 0.00000 X4 -0.03484 -0.03848 0.00000 0.00429 0.00740 Y4 -0.03845 -0.11578 0.00000 0.00228 -0.02841 Z4 0.00000 0.00000 -0.01890 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00631 X3 0.00000 0.16931 Y3 0.00000 0.02073 0.02954 Z3 0.00630 0.00000 0.00000 0.00634 X4 0.00000 -0.01603 -0.01911 0.00000 0.04658 Y4 0.00000 -0.01402 -0.00806 0.00000 0.05019 Z4 0.00630 0.00000 0.00000 0.00629 0.00000 Y4 Z4 Y4 0.15225 Z4 0.00000 0.00631 ITU= 0 Eigenvalues --- 0.06337 0.06346 0.07531 0.21404 0.35214 Eigenvalues --- 0.35237 Angle between quadratic step and forces= 41.49 degrees. ClnCor: largest displacement from symmetrization is 1.42D-14 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.84D-15 for atom 2. TrRot= -0.000002 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 0.00001 0.00000 0.00004 0.00004 0.00004 Y1 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.26232 0.00000 0.00000 -0.00001 -0.00001 2.26231 Y2 -2.87029 0.00001 0.00000 0.00001 0.00001 -2.87028 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.61684 0.00001 0.00000 0.00004 0.00004 -3.61681 Y3 -0.52413 0.00000 0.00000 0.00005 0.00005 -0.52409 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.35453 -0.00002 0.00000 -0.00007 -0.00007 1.35446 Y4 3.39442 -0.00001 0.00000 -0.00005 -0.00005 3.39436 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 0.000068 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-1.074641D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-1\Freq\RB3LYP\Gen\B1Br3\SCAN-USER-1\03-May-2018\0\\ # freq b3lyp/gen geom=connectivity pseudo=read gfinput\\gm Bbr3 freque ncy\\0,1\B,0.,0.000018,0.\Br,1.197166,-1.518892,0.\Br,-1.913951,-0.277 36,0.\Br,0.716785,1.796249,0.\\Version=ES64L-G09RevD.01\State=1-A'\HF= -64.4364534\RMSD=1.241e-09\RMSF=7.161e-06\ZeroPoint=0.0056565\Thermal= 0.0107287\Dipole=-0.0000682,0.000046,0.\DipoleDeriv=1.8375312,-0.00002 03,0.,-0.0001366,1.8375554,0.,0.,0.,0.1984974,-0.5130265,0.4142277,0., 0.4143091,-0.7120888,0.,0.,0.,-0.0661805,-1.0211285,-0.1209591,0.,-0.1 208412,-0.2038545,0.,0.,0.,-0.066145,-0.3033762,-0.2932484,0.,-0.29333 13,-0.9216121,0.,0.,0.,-0.0661719\Polar=62.764724,0.0000916,62.7679331 ,0.,0.,14.645026\PG=CS [SG(B1Br3)]\NImag=0\\0.22596135,0.00010403,0.22 587156,0.,0.,0.05675481,-0.06228569,0.05426752,0.,0.08243174,0.0542857 5,-0.08830298,0.,-0.07086655,0.11640389,0.,0.,-0.01891925,0.,0.,0.0063 1497,-0.12883607,-0.01588912,0.,-0.02444084,0.00918291,0.,0.16930932,- 0.01594319,-0.02179262,0.,0.01432015,0.00031298,0.,0.02072914,0.029544 08,0.,0.,-0.01893198,0.,0.,0.00630367,0.,0.,0.00633766,-0.03483960,-0. 03848243,0.,0.00429478,0.00739790,0.,-0.01603241,-0.01910609,0.,0.0465 7722,-0.03844658,-0.11577596,0.,0.00227888,-0.02841389,0.,-0.01402292, -0.00806443,0.,0.05019062,0.15225428,0.,0.,-0.01890358,0.,0.,0.0063006 1,0.,0.,0.00629065,0.,0.,0.00631232\\-0.00000920,-0.00000407,0.,-0.000 00029,-0.00001077,0.,-0.00000561,0.00000366,0.,0.00001511,0.00001118,0 .\\\@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 22.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu May 3 16:37:32 2018.