Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047521/Gau-20413.inp" -scrdir="/home/scan-user-1/run/10047521/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20423. 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 17-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1693520.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 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00003 0. Br 0.9833 1.76455 0. Br -2.01977 -0.03062 0. Br 1.03599 -1.73408 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 0.000030 0.000000 2 35 0 0.983301 1.764547 0.000000 3 35 0 -2.019767 -0.030624 0.000000 4 35 0 1.035992 -1.734075 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 2.020000 0.000000 3 Br 2.020000 3.498722 0.000000 4 Br 2.020000 3.499019 3.498487 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 0.000170 0.000000 2 35 0 -1.124642 1.678139 0.000000 3 35 0 -0.890880 -1.812765 0.000000 4 35 0 2.015522 0.134602 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0464577 1.0460896 0.5231368 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 49.7401663623 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= 456. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 5.88D-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) = -64.4290348871 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.7255 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= 456. 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= 8.27D+01 4.64D+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= 7.37D+00 6.94D-01. 12 vectors produced by pass 2 Test12= 2.17D-15 6.67D-09 XBig12= 6.29D-02 1.10D-01. 12 vectors produced by pass 3 Test12= 2.17D-15 6.67D-09 XBig12= 1.90D-04 3.79D-03. 12 vectors produced by pass 4 Test12= 2.17D-15 6.67D-09 XBig12= 3.29D-07 1.52D-04. 7 vectors produced by pass 5 Test12= 2.17D-15 6.67D-09 XBig12= 5.43D-10 6.82D-06. 3 vectors produced by pass 6 Test12= 2.17D-15 6.67D-09 XBig12= 3.94D-13 1.51D-07. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 70 with 12 vectors. Isotropic polarizability for W= 0.000000 49.57 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 -- -6.92145 -0.82169 -0.78561 -0.78559 -0.50766 Alpha occ. eigenvalues -- -0.41594 -0.41592 -0.36876 -0.32501 -0.32499 Alpha occ. eigenvalues -- -0.32069 -0.32068 -0.30082 Alpha virt. eigenvalues -- -0.09779 -0.05057 0.04272 0.04275 0.38893 Alpha virt. eigenvalues -- 0.40107 0.40108 0.44561 0.44561 0.44584 Alpha virt. eigenvalues -- 0.47544 0.50609 0.50611 0.52008 0.54994 Alpha virt. eigenvalues -- 0.54998 0.58130 1.17120 1.17121 1.30431 Alpha virt. eigenvalues -- 1.31866 1.31872 18.70538 18.89418 18.89440 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.935863 0.337139 0.337160 0.337137 2 Br 0.337139 6.794649 -0.057132 -0.057092 3 Br 0.337160 -0.057132 6.794703 -0.057164 4 Br 0.337137 -0.057092 -0.057164 6.794689 Mulliken charges: 1 1 B 0.052702 2 Br -0.017564 3 Br -0.017567 4 Br -0.017571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.052702 2 Br -0.017564 3 Br -0.017567 4 Br -0.017571 APT charges: 1 1 B 1.290182 2 Br -0.430028 3 Br -0.430086 4 Br -0.430068 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.290182 2 Br -0.430028 3 Br -0.430086 4 Br -0.430068 Electronic spatial extent (au): = 421.0054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8994 YY= -51.8998 ZZ= -50.8886 XY= -0.0010 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3368 YY= -0.3372 ZZ= 0.6740 XY= -0.0010 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8433 YYY= -0.9856 ZZZ= 0.0000 XYY= -4.8437 XXY= 0.9827 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -592.5499 YYYY= -592.5197 ZZZZ= -70.6344 XXXY= 0.0338 XXXZ= 0.0000 YYYX= 0.0418 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -197.5124 XXZZ= -115.6125 YYZZ= -115.6062 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0153 N-N= 4.974016636235D+01 E-N=-2.336481207418D+02 KE= 3.734013353471D+01 Symmetry A' KE= 3.348466762935D+01 Symmetry A" KE= 3.855465905363D+00 Exact polarizability: 67.350 -0.010 67.347 0.000 0.000 14.001 Approx polarizability: 102.122 -0.017 102.115 0.000 0.000 16.546 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 456. 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 --- -0.0002 -0.0002 -0.0001 49.7266 49.8710 50.0368 Low frequencies --- 144.7443 144.7665 215.6321 Diagonal vibrational polarizability: 21.9400225 21.9326208 0.8016342 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 -- 144.7443 144.7665 215.6321 Red. masses -- 72.3372 72.3478 78.9183 Frc consts -- 0.8929 0.8933 2.1620 IR Inten -- 0.0878 0.0888 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.30 -0.07 0.00 0.07 -0.30 0.00 0.00 0.00 0.00 2 35 0.33 0.45 0.00 0.44 -0.31 0.00 0.32 -0.48 0.00 3 35 0.24 -0.50 0.00 -0.50 -0.21 0.00 0.25 0.52 0.00 4 35 -0.53 0.06 0.00 0.05 0.56 0.00 -0.58 -0.04 0.00 4 5 6 A" A' A' Frequencies -- 406.6487 621.2646 621.4296 Red. masses -- 11.4470 11.6001 11.5998 Frc consts -- 1.1153 2.6379 2.6393 IR Inten -- 4.9259 313.0750 313.0749 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.93 0.36 0.00 -0.36 0.93 0.00 2 35 0.00 0.00 -0.05 -0.02 0.00 0.00 0.04 -0.06 0.00 3 35 0.00 0.00 -0.05 -0.04 -0.04 0.00 -0.01 -0.05 0.00 4 35 0.00 0.00 -0.05 -0.07 -0.01 0.00 0.02 -0.02 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 -- 1724.619371725.226163449.84552 X 0.77423 0.63290 0.00000 Y -0.63290 0.77423 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) 0.05022 0.05020 0.02511 Rotational constants (GHZ): 1.04646 1.04609 0.52314 Zero-point vibrational energy 12886.7 (Joules/Mol) 3.07999 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.25 208.29 310.25 585.08 893.86 (Kelvin) 894.10 Zero-point correction= 0.004908 (Hartree/Particle) Thermal correction to Energy= 0.010183 Thermal correction to Enthalpy= 0.011127 Thermal correction to Gibbs Free Energy= -0.028011 Sum of electronic and zero-point Energies= -64.424127 Sum of electronic and thermal Energies= -64.418852 Sum of electronic and thermal Enthalpies= -64.417908 Sum of electronic and thermal Free Energies= -64.457046 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.390 15.025 82.373 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 30.707 Vibrational 4.612 9.063 9.243 Vibration 1 0.616 1.908 2.740 Vibration 2 0.616 1.908 2.740 Vibration 3 0.645 1.817 1.995 Vibration 4 0.771 1.456 0.939 Q Log10(Q) Ln(Q) Total Bot 0.766028D+13 12.884244 29.667069 Total V=0 0.138641D+16 15.141892 34.865494 Vib (Bot) 0.435728D-01 -1.360785 -3.133323 Vib (Bot) 1 0.140297D+01 0.147048 0.338589 Vib (Bot) 2 0.140274D+01 0.146978 0.338429 Vib (Bot) 3 0.918986D+00 -0.036691 -0.084485 Vib (Bot) 4 0.436162D+00 -0.360352 -0.829741 Vib (V=0) 0.788610D+01 0.896862 2.065102 Vib (V=0) 1 0.198940D+01 0.298722 0.687834 Vib (V=0) 2 0.198919D+01 0.298676 0.687728 Vib (V=0) 3 0.154620D+01 0.189266 0.435800 Vib (V=0) 4 0.116350D+01 0.065768 0.151436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.114687D+07 6.059516 13.952551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000019152 -0.000005167 0.000000000 2 35 -0.013799457 -0.024787714 0.000000000 3 35 0.028350888 0.000440522 0.000000000 4 35 -0.014532279 0.024352360 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028350888 RMS 0.014180526 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 0.15146 Y1 0.00004 0.15146 Z1 0.00000 0.00000 0.06583 X2 -0.03563 -0.02408 0.00000 0.04624 Y2 -0.02409 -0.06539 0.00000 0.03469 0.08912 Z2 0.00000 0.00000 -0.02197 0.00000 0.00000 X3 -0.07879 -0.00086 0.00000 -0.01449 -0.00918 Y3 -0.00090 -0.02214 0.00000 -0.01279 -0.00269 Z3 0.00000 0.00000 -0.02190 0.00000 0.00000 X4 -0.03704 0.02490 0.00000 0.00387 -0.00142 Y4 0.02495 -0.06394 0.00000 0.00218 -0.02104 Z4 0.00000 0.00000 -0.02196 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01231 X3 0.00000 0.10845 Y3 0.00000 0.00124 0.02686 Z3 0.00483 0.00000 0.00000 0.01224 X4 0.00000 -0.01517 0.01245 0.00000 0.04834 Y4 0.00000 0.00880 -0.00203 0.00000 -0.03592 Z4 0.00483 0.00000 0.00000 0.00483 0.00000 Y4 Z4 Y4 0.08701 Z4 0.00000 0.01230 ITU= 0 Eigenvalues --- 0.05717 0.05720 0.08735 0.13887 0.22314 Eigenvalues --- 0.22322 Quadratic step=3.537D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.485D-02. Angle between NR and scaled steps= 0.02 degrees. Angle between quadratic step and forces= 0.05 degrees. ClnCor: largest displacement from symmetrization is 1.93D-10 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 4. TrRot= 0.000007 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 -0.00002 0.00000 -0.00018 -0.00017 -0.00017 Y1 0.00006 -0.00001 0.00000 -0.00006 -0.00006 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.85817 -0.01380 0.00000 -0.08428 -0.08428 1.77389 Y2 3.33451 -0.02479 0.00000 -0.15153 -0.15153 3.18298 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.81681 0.02835 0.00000 0.17306 0.17307 -3.64374 Y3 -0.05787 0.00044 0.00000 0.00274 0.00274 -0.05513 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.95774 -0.01453 0.00000 -0.08863 -0.08862 1.86912 Y4 -3.27693 0.02435 0.00000 0.14884 0.14884 -3.12809 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.028351 0.000450 NO RMS Force 0.014181 0.000300 NO Maximum Displacement 0.173070 0.001800 NO RMS Displacement 0.086618 0.001200 NO Predicted change in Energy=-8.488255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-1\Freq\RB3LYP\Gen\B1Br3\SCAN-USER-1\17-May-2018\0\\ # freq b3lyp/gen geom=connectivity gfinput pseudo=read\\BBr3 Freq\\0,1 \B,0.,0.00003,0.\Br,0.98330077,1.76454682,0.\Br,-2.0197674,-0.03062394 ,0.\Br,1.03599193,-1.73407516,0.\\Version=ES64L-G09RevD.01\State=1-A'\ HF=-64.4290349\RMSD=3.927e-09\RMSF=1.418e-02\ZeroPoint=0.0049083\Therm al=0.0101826\Dipole=0.0001553,0.0001118,0.\DipoleDeriv=1.8199831,-0.00 00441,0.,0.0000497,1.8200063,0.,0.,0.,0.2305555,-0.3913146,-0.3480587, 0.,-0.3481776,-0.8219389,0.,0.,0.,-0.0768297,-1.0159641,-0.0123257,0., -0.0124261,-0.1974371,0.,0.,0.,-0.0768556,-0.4127044,0.3604285,0.,0.36 0554,-0.8006303,0.,0.,0.,-0.0768702\Polar=67.339458,0.004938,67.358188 3,0.,0.,14.0008089\PG=CS [SG(B1Br3)]\NImag=0\\0.15145632,0.00004187,0. 15146491,0.,0.,0.06583404,-0.03562713,-0.02408118,0.,0.04624308,-0.024 09121,-0.06538932,0.,0.03468974,0.08912028,0.,0.,-0.02197138,0.,0.,0.0 1231217,-0.07878728,-0.00086159,0.,-0.01448990,-0.00917574,0.,0.108445 19,-0.00090136,-0.02213983,0.,-0.01278652,-0.00268864,0.,0.00124226,0. 02686209,0.,0.,-0.02190008,0.,0.,0.00482977,0.,0.,0.01223748,-0.037041 91,0.02490089,0.,0.00387395,-0.00142279,0.,-0.01516801,0.01244562,0.,0 .04833596,0.02495070,-0.06393576,0.,0.00217796,-0.02104232,0.,0.008795 07,-0.00203362,0.,-0.03592373,0.08701169,0.,0.,-0.02196258,0.,0.,0.004 82944,0.,0.,0.00483283,0.,0.,0.01230031\\0.00001915,0.00000517,0.,0.01 379946,0.02478771,0.,-0.02835089,-0.00044052,0.,0.01453228,-0.02435236 ,0.\\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 29.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu May 17 13:56:15 2018.