Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047812/Gau-25809.inp" -scrdir="/home/scan-user-1/run/10047812/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25810. 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 23-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1709872.cx1/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 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 freq optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00005 0. Br -0.88727 -1.71838 0. Br -1.04457 1.62763 0. Br 1.93184 0.09075 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 0.000045 0.000000 2 35 0 -0.887271 -1.718380 0.000000 3 35 0 -1.044571 1.627628 0.000000 4 35 0 1.931842 0.090745 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933969 0.000000 3 Br 1.933948 3.349703 0.000000 4 Br 1.933970 3.349676 3.349783 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 0.000045 0.000000 2 35 0 -0.887271 -1.718380 0.000000 3 35 0 -1.044571 1.627628 0.000000 4 35 0 1.931842 0.090745 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414808 1.1413938 0.5707186 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 51.9529988687 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) = -64.4364504644 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 4.29D+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 5.89D-01. 12 vectors produced by pass 2 Test12= 2.17D-15 6.67D-09 XBig12= 4.47D-02 8.36D-02. 12 vectors produced by pass 3 Test12= 2.17D-15 6.67D-09 XBig12= 7.83D-05 2.67D-03. 12 vectors produced by pass 4 Test12= 2.17D-15 6.67D-09 XBig12= 1.44D-07 8.72D-05. 8 vectors produced by pass 5 Test12= 2.17D-15 6.67D-09 XBig12= 2.82D-10 4.93D-06. 3 vectors produced by pass 6 Test12= 2.17D-15 6.67D-09 XBig12= 1.45D-13 9.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-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 -- -0.42371 -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 -- 0.40500 0.40501 0.44410 0.45356 0.45356 Alpha virt. eigenvalues -- 0.46289 0.50985 0.50985 0.51791 0.52341 Alpha virt. eigenvalues -- 0.52342 0.58323 1.16386 1.16386 1.33980 Alpha virt. eigenvalues -- 1.35895 1.35896 18.82985 19.13250 19.13255 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922207 0.360659 0.360651 0.360644 2 Br 0.360659 6.790172 -0.076109 -0.076114 3 Br 0.360651 -0.076109 6.790161 -0.076093 4 Br 0.360644 -0.076114 -0.076093 6.790184 Mulliken charges: 1 1 B -0.004162 2 Br 0.001392 3 Br 0.001391 4 Br 0.001379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004162 2 Br 0.001392 3 Br 0.001391 4 Br 0.001379 APT charges: 1 1 B 1.291262 2 Br -0.430432 3 Br -0.430393 4 Br -0.430438 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291262 2 Br -0.430432 3 Br -0.430393 4 Br -0.430438 Electronic spatial extent (au): = 394.7558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6439 YY= -51.6439 ZZ= -50.4074 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4121 YY= -0.4122 ZZ= 0.8243 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0464 YYY= -0.5747 ZZZ= 0.0000 XYY= -4.0475 XXY= 0.5737 XXZ= 0.0000 XZZ= -0.0002 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2484 YYYY= -549.2365 ZZZZ= -69.5394 XXXY= 0.0062 XXXZ= 0.0000 YYYX= 0.0079 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0806 XXZZ= -107.0261 YYZZ= -107.0236 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0028 N-N= 5.195299886870D+01 E-N=-2.382192584642D+02 KE= 3.755901537916D+01 Symmetry A' KE= 3.368797409182D+01 Symmetry A" KE= 3.871041287337D+00 Exact polarizability: 62.766 -0.003 62.766 0.000 0.000 14.646 Approx polarizability: 92.068 -0.003 92.066 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 --- -1.9018 -0.0001 -0.0001 0.0002 1.5796 3.2831 Low frequencies --- 155.9053 155.9625 267.7047 Diagonal vibrational polarizability: 14.8812988 14.8763139 0.6891079 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 -- 155.9053 155.9625 267.7047 Red. masses -- 68.4259 68.4402 78.9183 Frc consts -- 0.9799 0.9808 3.3323 IR Inten -- 0.0860 0.0846 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.27 0.29 0.00 -0.28 0.27 0.00 0.00 0.00 0.00 2 35 0.09 0.51 0.00 0.53 -0.11 0.00 0.26 0.51 0.00 3 35 -0.51 -0.18 0.00 -0.16 0.49 0.00 0.31 -0.49 0.00 4 35 0.39 -0.36 0.00 -0.34 -0.41 0.00 -0.58 -0.03 0.00 4 5 6 A" A' A' Frequencies -- 377.6315 762.5634 762.8315 Red. masses -- 11.4470 11.7074 11.7069 Frc consts -- 0.9618 4.0111 4.0138 IR Inten -- 3.6517 319.6166 319.5367 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.82 0.57 0.00 -0.57 0.82 0.00 2 35 0.00 0.00 -0.05 -0.04 -0.06 0.00 -0.01 -0.04 0.00 3 35 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.04 -0.07 0.00 4 35 0.00 0.00 -0.05 -0.07 -0.01 0.00 0.04 -0.01 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 -- 1581.052651581.173113162.22576 X 0.82508 0.56501 0.00000 Y -0.56501 0.82508 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): 1.14148 1.14139 0.57072 Zero-point vibrational energy 14849.2 (Joules/Mol) 3.54905 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.31 224.40 385.17 543.33 1097.16 (Kelvin) 1097.54 Zero-point correction= 0.005656 (Hartree/Particle) Thermal correction to Energy= 0.010728 Thermal correction to Enthalpy= 0.011672 Thermal correction to Gibbs Free Energy= -0.026912 Sum of electronic and zero-point Energies= -64.430795 Sum of electronic and thermal Energies= -64.425722 Sum of electronic and thermal Enthalpies= -64.424778 Sum of electronic and thermal Free Energies= -64.463362 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.732 14.432 81.207 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 30.448 Vibrational 4.955 8.471 8.336 Vibration 1 0.620 1.896 2.599 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 0.239070D+13 12.378525 28.502606 Total V=0 0.954983D+15 14.979996 34.492715 Vib (Bot) 0.154955D-01 -1.809794 -4.167206 Vib (Bot) 1 0.129833D+01 0.113386 0.261082 Vib (Bot) 2 0.129783D+01 0.113219 0.260697 Vib (Bot) 3 0.722762D+00 -0.141005 -0.324675 Vib (Bot) 4 0.479580D+00 -0.319139 -0.734845 Vib (V=0) 0.618980D+01 0.791677 1.822903 Vib (V=0) 1 0.189128D+01 0.276757 0.637256 Vib (V=0) 2 0.189082D+01 0.276650 0.637010 Vib (V=0) 3 0.137885D+01 0.139518 0.321253 Vib (V=0) 4 0.119282D+01 0.076574 0.176319 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.100648D+07 6.002806 13.821971 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000003253 -0.000009971 0.000000000 2 35 -0.000003931 0.000012979 0.000000000 3 35 0.000008932 0.000000074 0.000000000 4 35 -0.000008254 -0.000003081 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012979 RMS 0.000006133 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 0.22579 Y1 -0.00008 0.22585 Z1 0.00000 0.00000 0.05677 X2 -0.04291 -0.04549 0.00000 0.05716 Y2 -0.04552 -0.10759 0.00000 0.05943 0.14160 Z2 0.00000 0.00000 -0.01890 0.00000 0.00000 X3 -0.05201 0.05077 0.00000 0.00493 -0.00096 Y3 0.05075 -0.09858 0.00000 0.00416 -0.02904 Z3 0.00000 0.00000 -0.01893 0.00000 0.00000 X4 -0.13087 -0.00521 0.00000 -0.01918 -0.01294 Y4 -0.00515 -0.01968 0.00000 -0.01811 -0.00496 Z4 0.00000 0.00000 -0.01894 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00630 X3 0.00000 0.06901 Y3 0.00000 -0.06626 0.12980 Z3 0.00630 0.00000 0.00000 0.00632 X4 0.00000 -0.02193 0.01135 0.00000 0.17197 Y4 0.00000 0.01645 -0.00218 0.00000 0.00680 Z4 0.00630 0.00000 0.00000 0.00630 0.00000 Y4 Z4 Y4 0.02681 Z4 0.00000 0.00634 ITU= 0 Eigenvalues --- 0.06334 0.06340 0.07533 0.21403 0.35207 Eigenvalues --- 0.35225 Angle between quadratic step and forces= 46.85 degrees. ClnCor: largest displacement from symmetrization is 1.93D-14 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.67D-15 for atom 4. TrRot= -0.000001 0.000002 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 0.00002 0.00002 0.00002 Y1 0.00009 -0.00001 0.00000 -0.00006 -0.00006 0.00003 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.67670 0.00000 0.00000 -0.00003 -0.00003 -1.67673 Y2 -3.24727 0.00001 0.00000 0.00004 0.00004 -3.24723 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.97395 0.00001 0.00000 0.00004 0.00004 -1.97391 Y3 3.07577 0.00000 0.00000 -0.00004 -0.00004 3.07573 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.65065 -0.00001 0.00000 -0.00003 -0.00003 3.65062 Y4 0.17148 0.00000 0.00000 0.00006 0.00006 0.17154 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-8.474082D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-11\Freq\RB3LYP\Gen\B1Br3\SCAN-USER-1\23-May-2018\0\ \# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\BBr3 freq opt imisation\\0,1\B,0.,0.000045,0.\Br,-0.887271,-1.71838,0.\Br,-1.044571, 1.627628,0.\Br,1.931842,0.090745,0.\\Version=ES64L-G09RevD.01\State=1- A'\HF=-64.4364505\RMSD=2.927e-09\RMSF=6.133e-06\ZeroPoint=0.0056558\Th ermal=0.0107281\Dipole=-0.0000477,0.0000669,0.\DipoleDeriv=1.8376654,0 .0000496,0.,0.0001795,1.8376131,0.,0.,0.,0.1985088,-0.365847,-0.347453 5,0.,-0.3475179,-0.8592806,0.,0.,0.,-0.0661671,-0.4350267,0.3873857,0. ,0.3872977,-0.7899934,0.,0.,0.,-0.0661574,-1.0367917,-0.0399819,0.,-0. 0399592,-0.1883391,0.,0.,0.,-0.0661843\Polar=62.7655179,-0.0026032,62. 7656857,0.,0.,14.6456056\PG=CS [SG(B1Br3)]\NImag=0\\0.22579073,-0.0000 7918,0.22584868,0.,0.,0.05677384,-0.04291238,-0.04548694,0.,0.05716070 ,-0.04552427,-0.10759316,0.,0.05942816,0.14159525,0.,0.,-0.01890421,0. ,0.,0.00629971,-0.05201086,0.05077237,0.,0.00492725,-0.00095892,0.,0.0 6901043,0.05074851,-0.09857805,0.,0.00416390,-0.02904472,0.,-0.0662621 9,0.12980242,0.,0.,-0.01892574,0.,0.,0.00630052,0.,0.,0.00632493,-0.13 086749,-0.00520624,0.,-0.01917556,-0.01294497,0.,-0.02192682,0.0113497 7,0.,0.17196987,-0.00514506,-0.01967746,0.,-0.01810513,-0.00495736,0., 0.01644875,-0.00217964,0.,0.00680144,0.02681447,0.,0.,-0.01894389,0.,0 .,0.00630398,0.,0.,0.00630029,0.,0.,0.00633962\\-0.00000325,0.00000997 ,0.,0.00000393,-0.00001298,0.,-0.00000893,-0.00000007,0.,0.00000825,0. 00000308,0.\\\@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 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 Wed May 23 15:38:16 2018.