Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046622/Gau-4709.inp" -scrdir="/home/scan-user-1/run/10046622/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4713. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 2-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1656638.cx1/rwf -------------------------------------------------------------- # freq b3lyp/gen pop=nbo 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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------- BBr3 frequency and MOs ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Br 1.67487 -0.96698 0. Br 0. 1.93397 0. Br -1.67487 -0.96698 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 1.674866 -0.966984 0.000000 3 35 0 0.000000 1.933968 0.000000 4 35 0 -1.674866 -0.966984 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933968 0.000000 3 Br 1.933968 3.349731 0.000000 4 Br 1.933968 3.349731 3.349731 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 1.933968 0.000000 3 35 0 -1.674865 -0.966984 0.000000 4 35 0 1.674865 -0.966984 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414303 1.1414303 0.5707152 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 51.9528403593 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=1161848. 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) = -64.4364529560 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 1.29D-05. 3 vectors produced by pass 6 Test12= 3.61D-15 1.11D-08 XBig12= 1.05D-12 3.16D-07. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 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 -0.00984 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 0.52341 Alpha virt. eigenvalues -- 0.52341 0.58323 1.16386 1.16386 1.33980 Alpha virt. eigenvalues -- 1.35895 1.35895 18.82984 19.13251 19.13251 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922192 0.360648 0.360648 0.360648 2 Br 0.360648 6.790181 -0.076104 -0.076104 3 Br 0.360648 -0.076104 6.790181 -0.076104 4 Br 0.360648 -0.076104 -0.076104 6.790181 Mulliken charges: 1 1 B -0.004136 2 Br 0.001379 3 Br 0.001379 4 Br 0.001379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004136 2 Br 0.001379 3 Br 0.001379 4 Br 0.001379 APT charges: 1 1 B 1.291187 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 1.291187 2 Br -0.430391 3 Br -0.430395 4 Br -0.430395 Electronic spatial extent (au): = 394.7577 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= -50.4074 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= -549.2460 YYYY= -549.2460 ZZZZ= -69.5394 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0820 XXZZ= -107.0254 YYZZ= -107.0254 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.195284035928D+01 E-N=-2.382189417056D+02 KE= 3.755900978450D+01 Symmetry A1 KE= 2.838736940536D+01 Symmetry A2 KE= 1.350847534197D+00 Symmetry B1 KE= 5.300598544867D+00 Symmetry B2 KE= 2.520194300082D+00 Exact polarizability: 62.767 0.000 62.765 0.000 0.000 14.646 Approx polarizability: 92.067 0.000 92.067 0.000 0.000 17.348 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BBr3 frequency and MOs Storage needed: 4538 in NPA, 5920 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99990 -6.85672 2 B 1 S Val( 2S) 0.91455 -0.29279 3 B 1 S Ryd( 3S) 0.00341 0.69282 4 B 1 px Val( 2p) 0.78554 -0.06967 5 B 1 px Ryd( 3p) 0.01853 0.85367 6 B 1 py Val( 2p) 0.78554 -0.06967 7 B 1 py Ryd( 3p) 0.01853 0.85367 8 B 1 pz Val( 2p) 0.56571 -0.16381 9 B 1 pz Ryd( 3p) 0.00135 0.40781 10 B 1 dxy Ryd( 3d) 0.00403 1.31250 11 B 1 dxz Ryd( 3d) 0.00169 1.16253 12 B 1 dyz Ryd( 3d) 0.00169 1.16253 13 B 1 dx2y2 Ryd( 3d) 0.00403 1.31250 14 B 1 dz2 Ryd( 3d) 0.00156 1.31654 15 Br 2 S Val( 4S) 1.82608 -0.66766 16 Br 2 S Ryd( 5S) 0.00036 18.43316 17 Br 2 px Val( 4p) 1.93173 -0.30698 18 Br 2 px Ryd( 5p) 0.00079 0.59510 19 Br 2 py Val( 4p) 1.39423 -0.28323 20 Br 2 py Ryd( 5p) 0.00161 0.51922 21 Br 2 pz Val( 4p) 1.80927 -0.31082 22 Br 2 pz Ryd( 5p) 0.00058 0.50583 23 Br 3 S Val( 4S) 1.82608 -0.66766 24 Br 3 S Ryd( 5S) 0.00036 18.43316 25 Br 3 px Val( 4p) 1.52861 -0.28917 26 Br 3 px Ryd( 5p) 0.00140 0.53819 27 Br 3 py Val( 4p) 1.79735 -0.30104 28 Br 3 py Ryd( 5p) 0.00100 0.57613 29 Br 3 pz Val( 4p) 1.80927 -0.31082 30 Br 3 pz Ryd( 5p) 0.00058 0.50583 31 Br 4 S Val( 4S) 1.82608 -0.66766 32 Br 4 S Ryd( 5S) 0.00036 18.43316 33 Br 4 px Val( 4p) 1.52861 -0.28917 34 Br 4 px Ryd( 5p) 0.00140 0.53819 35 Br 4 py Val( 4p) 1.79735 -0.30104 36 Br 4 py Ryd( 5p) 0.00100 0.57613 37 Br 4 pz Val( 4p) 1.80927 -0.31082 38 Br 4 pz Ryd( 5p) 0.00058 0.50583 [ 84 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.10605 1.99990 3.05133 0.05482 5.10605 Br 2 0.03535 28.00000 6.96132 0.00333 34.96465 Br 3 0.03535 28.00000 6.96132 0.00333 34.96465 Br 4 0.03535 28.00000 6.96132 0.00333 34.96465 ======================================================================= * Total * 0.00000 85.99990 23.93528 0.06482 110.00000 Natural Population -------------------------------------------------------- Effective Core 84.00000 Core 1.99990 ( 99.9948% of 2) Valence 23.93528 ( 99.7303% of 24) Natural Minimal Basis 109.93518 ( 99.9411% of 110) Natural Rydberg Basis 0.06482 ( 0.0589% of 110) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.91)2p( 2.14)3p( 0.04)3d( 0.01) Br 2 [core]4S( 1.83)4p( 5.14) Br 3 [core]4S( 1.83)4p( 5.14) Br 4 [core]4S( 1.83)4p( 5.14) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 109.35261 0.64739 1 4 0 8 2 1 0.27 2(2) 1.90 109.35261 0.64739 1 4 0 8 2 1 0.27 3(1) 1.80 109.16250 0.83750 1 3 0 9 0 1 0.27 4(2) 1.80 109.16250 0.83750 1 3 0 9 0 1 0.27 5(1) 1.70 109.16250 0.83750 1 3 0 9 0 1 0.27 6(2) 1.70 109.16250 0.83750 1 3 0 9 0 1 0.27 7(1) 1.60 109.16250 0.83750 1 3 0 9 0 1 0.27 8(2) 1.60 109.16250 0.83750 1 3 0 9 0 1 0.27 9(1) 1.50 109.16250 0.83750 1 3 0 9 0 1 0.27 10(2) 1.50 109.16250 0.83750 1 3 0 9 0 1 0.27 11(1) 1.90 109.35261 0.64739 1 4 0 8 2 1 0.27 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 84.00000 Core 1.99990 ( 99.995% of 2) Valence Lewis 23.35271 ( 97.303% of 24) ================== ============================ Total Lewis 109.35261 ( 99.411% of 110) ----------------------------------------------------- Valence non-Lewis 0.58898 ( 0.535% of 110) Rydberg non-Lewis 0.05841 ( 0.053% of 110) ================== ============================ Total non-Lewis 0.64739 ( 0.589% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99959) BD ( 1) B 1 -Br 2 ( 11.70%) 0.3420* B 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9967 -0.0487 0.0000 0.0000 0.0653 0.0000 0.0000 ( 88.30%) 0.9397*Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 2. (1.99561) BD ( 2) B 1 -Br 2 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.0000 0.0000 0.8144 0.0386 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0436 -0.0236 ( 60.62%) 0.7786*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 0.0000 0.0000 -0.8874 -0.0337 0.0000 0.0000 3. (1.99561) BD ( 1) B 1 -Br 3 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 -0.7053 -0.0335 -0.4072 -0.0193 0.0000 0.0000 0.0378 0.0000 0.0000 0.0218 -0.0236 ( 60.62%) 0.7786*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 0.7685 0.0292 0.4437 0.0169 0.0000 0.0000 4. (1.99561) BD ( 1) B 1 -Br 4 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.7053 0.0335 -0.4072 -0.0193 0.0000 0.0000 -0.0378 0.0000 0.0000 0.0218 -0.0236 ( 60.62%) 0.7786*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 -0.7685 -0.0292 0.4437 0.0169 0.0000 0.0000 5. (1.99990) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.98385) LP ( 1)Br 2 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 0.0000 0.0000 0.4597 0.0052 0.0000 0.0000 7. (1.93193) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0102 0.0000 0.0000 0.0000 0.0000 8. (1.98385) LP ( 1)Br 3 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.3982 -0.0045 -0.2299 -0.0026 0.0000 0.0000 9. (1.93193) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.0051 0.8660 -0.0088 0.0000 0.0000 10. (1.80948) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0107 11. (1.98385) LP ( 1)Br 4 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 0.3982 0.0045 -0.2299 -0.0026 0.0000 0.0000 12. (1.93193) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 -0.0051 0.8660 -0.0088 0.0000 0.0000 13. (1.80948) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0107 14. (0.02019) RY*( 1) B 1 s( 0.00%)p 1.00( 93.14%)d 0.07( 6.86%) 0.0000 0.0000 0.0000 -0.0597 0.9632 0.0000 0.0000 0.0000 0.0000 -0.2620 0.0000 0.0000 0.0000 0.0000 15. (0.02019) RY*( 2) B 1 s( 0.00%)p 1.00( 93.14%)d 0.07( 6.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0597 0.9632 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2620 0.0000 16. (0.00410) RY*( 3) B 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0652 0.0032 0.0000 0.0000 0.9979 0.0000 0.0000 17. (0.00344) RY*( 4) B 1 s( 99.92%)p 0.00( 0.00%)d 0.00( 0.08%) 0.0000 0.0035 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0284 18. (0.00207) RY*( 5) B 1 s( 0.00%)p 1.00( 7.15%)d12.98( 92.85%) 0.0000 0.0000 0.0000 0.0391 0.2645 0.0000 0.0000 0.0000 0.0000 0.9636 0.0000 0.0000 0.0000 0.0000 19. (0.00207) RY*( 6) B 1 s( 0.00%)p 1.00( 7.15%)d12.98( 92.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0391 0.2645 0.0000 0.0000 0.0000 0.0000 0.0000 0.9636 0.0000 20. (0.00169) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 21. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%) 22. (0.00001) RY*( 9) B 1 s( 0.25%)p 0.00( 0.00%)d99.99( 99.75%) 23. (0.00059) RY*( 1)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0102 0.9999 0.0000 0.0000 0.0000 0.0000 24. (0.00056) RY*( 2)Br 2 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 0.0000 0.0000 0.0326 -0.7835 0.0000 0.0000 25. (0.00038) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 1.0000 26. (0.00003) RY*( 4)Br 2 s( 61.49%)p 0.63( 38.51%) 27. (0.00059) RY*( 1)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0051 -0.5000 0.0088 0.8660 0.0000 0.0000 28. (0.00056) RY*( 2)Br 3 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 -0.0282 0.6785 -0.0163 0.3917 0.0000 0.0000 29. (0.00037) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.9999 30. (0.00003) RY*( 4)Br 3 s( 61.49%)p 0.63( 38.51%) 31. (0.00059) RY*( 1)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0051 0.5000 0.0088 0.8660 0.0000 0.0000 32. (0.00056) RY*( 2)Br 4 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 0.0282 -0.6785 -0.0163 0.3917 0.0000 0.0000 33. (0.00037) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.9999 34. (0.00003) RY*( 4)Br 4 s( 61.49%)p 0.63( 38.51%) 35. (0.37454) BD*( 1) B 1 -Br 2 ( 88.30%) 0.9397* B 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9967 -0.0487 0.0000 0.0000 0.0653 0.0000 0.0000 ( 11.70%) -0.3420*Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 36. (0.07148) BD*( 2) B 1 -Br 2 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.0000 0.0000 0.8144 0.0386 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0436 -0.0236 ( 39.38%) -0.6276*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 0.0000 0.0000 -0.8874 -0.0337 0.0000 0.0000 37. (0.07148) BD*( 1) B 1 -Br 3 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 -0.7053 -0.0335 -0.4072 -0.0193 0.0000 0.0000 0.0378 0.0000 0.0000 0.0218 -0.0236 ( 39.38%) -0.6276*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 0.7685 0.0292 0.4437 0.0169 0.0000 0.0000 38. (0.07148) BD*( 1) B 1 -Br 4 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.7053 0.0335 -0.4072 -0.0193 0.0000 0.0000 -0.0378 0.0000 0.0000 0.0218 -0.0236 ( 39.38%) -0.6276*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 -0.7685 -0.0292 0.4437 0.0169 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) B 1 -Br 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 2)Br 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 2)Br 3 -- -- 90.0 120.0 -- -- -- -- 10. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 60.0 -- -- -- -- 13. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 35. BD*( 1) B 1 -Br 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 -Br 2 / 35. BD*( 1) B 1 -Br 2 0.66 0.22 0.012 6. LP ( 1)Br 2 / 15. RY*( 2) B 1 8.88 1.49 0.103 6. LP ( 1)Br 2 / 17. RY*( 4) B 1 0.89 1.32 0.031 6. LP ( 1)Br 2 / 19. RY*( 6) B 1 0.58 1.94 0.030 6. LP ( 1)Br 2 / 24. RY*( 2)Br 2 2.40 7.01 0.116 6. LP ( 1)Br 2 / 26. RY*( 4)Br 2 2.42 13.19 0.160 6. LP ( 1)Br 2 / 37. BD*( 1) B 1 -Br 3 1.02 0.80 0.026 6. LP ( 1)Br 2 / 38. BD*( 1) B 1 -Br 4 1.02 0.80 0.026 7. LP ( 2)Br 2 / 14. RY*( 1) B 1 4.58 1.17 0.066 7. LP ( 2)Br 2 / 28. RY*( 2)Br 3 1.48 6.69 0.090 7. LP ( 2)Br 2 / 30. RY*( 4)Br 3 1.24 12.86 0.115 7. LP ( 2)Br 2 / 32. RY*( 2)Br 4 1.48 6.69 0.090 7. LP ( 2)Br 2 / 34. RY*( 4)Br 4 1.24 12.86 0.115 7. LP ( 2)Br 2 / 37. BD*( 1) B 1 -Br 3 10.68 0.47 0.063 7. LP ( 2)Br 2 / 38. BD*( 1) B 1 -Br 4 10.68 0.47 0.063 8. LP ( 1)Br 3 / 14. RY*( 1) B 1 6.66 1.49 0.089 8. LP ( 1)Br 3 / 15. RY*( 2) B 1 2.22 1.49 0.051 8. LP ( 1)Br 3 / 17. RY*( 4) B 1 0.89 1.32 0.031 8. LP ( 1)Br 3 / 28. RY*( 2)Br 3 2.40 7.01 0.116 8. LP ( 1)Br 3 / 30. RY*( 4)Br 3 2.42 13.19 0.160 8. LP ( 1)Br 3 / 36. BD*( 2) B 1 -Br 2 1.02 0.80 0.026 8. LP ( 1)Br 3 / 38. BD*( 1) B 1 -Br 4 1.02 0.80 0.026 9. LP ( 2)Br 3 / 14. RY*( 1) B 1 1.14 1.17 0.033 9. LP ( 2)Br 3 / 15. RY*( 2) B 1 3.43 1.17 0.057 9. LP ( 2)Br 3 / 24. RY*( 2)Br 2 1.48 6.69 0.090 9. LP ( 2)Br 3 / 26. RY*( 4)Br 2 1.24 12.86 0.115 9. LP ( 2)Br 3 / 32. RY*( 2)Br 4 1.48 6.69 0.090 9. LP ( 2)Br 3 / 34. RY*( 4)Br 4 1.24 12.86 0.115 9. LP ( 2)Br 3 / 36. BD*( 2) B 1 -Br 2 10.68 0.47 0.063 9. LP ( 2)Br 3 / 38. BD*( 1) B 1 -Br 4 10.68 0.47 0.063 10. LP ( 3)Br 3 / 20. RY*( 7) B 1 0.72 1.47 0.031 10. LP ( 3)Br 3 / 35. BD*( 1) B 1 -Br 2 33.91 0.19 0.074 11. LP ( 1)Br 4 / 14. RY*( 1) B 1 6.66 1.49 0.089 11. LP ( 1)Br 4 / 15. RY*( 2) B 1 2.22 1.49 0.051 11. LP ( 1)Br 4 / 17. RY*( 4) B 1 0.89 1.32 0.031 11. LP ( 1)Br 4 / 32. RY*( 2)Br 4 2.40 7.01 0.116 11. LP ( 1)Br 4 / 34. RY*( 4)Br 4 2.42 13.19 0.160 11. LP ( 1)Br 4 / 36. BD*( 2) B 1 -Br 2 1.02 0.80 0.026 11. LP ( 1)Br 4 / 37. BD*( 1) B 1 -Br 3 1.02 0.80 0.026 12. LP ( 2)Br 4 / 14. RY*( 1) B 1 1.14 1.17 0.033 12. LP ( 2)Br 4 / 15. RY*( 2) B 1 3.43 1.17 0.057 12. LP ( 2)Br 4 / 24. RY*( 2)Br 2 1.48 6.69 0.090 12. LP ( 2)Br 4 / 26. RY*( 4)Br 2 1.24 12.86 0.115 12. LP ( 2)Br 4 / 28. RY*( 2)Br 3 1.48 6.69 0.090 12. LP ( 2)Br 4 / 30. RY*( 4)Br 3 1.24 12.86 0.115 12. LP ( 2)Br 4 / 36. BD*( 2) B 1 -Br 2 10.68 0.47 0.063 12. LP ( 2)Br 4 / 37. BD*( 1) B 1 -Br 3 10.68 0.47 0.063 13. LP ( 3)Br 4 / 20. RY*( 7) B 1 0.72 1.47 0.031 13. LP ( 3)Br 4 / 35. BD*( 1) B 1 -Br 2 33.91 0.19 0.074 35. BD*( 1) B 1 -Br 2 / 16. RY*( 3) B 1 1.55 1.28 0.091 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BBr3) 1. BD ( 1) B 1 -Br 2 1.99959 -0.34447 35(g) 2. BD ( 2) B 1 -Br 2 1.99561 -0.62134 3. BD ( 1) B 1 -Br 3 1.99561 -0.62134 4. BD ( 1) B 1 -Br 4 1.99561 -0.62134 5. CR ( 1) B 1 1.99990 -6.85669 6. LP ( 1)Br 2 1.98385 -0.63025 15(v),26(g),24(g),37(v) 38(v),17(v),19(v) 7. LP ( 2)Br 2 1.93193 -0.30691 37(v),38(v),14(v),28(r) 32(r),30(r),34(r) 8. LP ( 1)Br 3 1.98385 -0.63025 14(v),30(g),28(g),15(v) 36(v),38(v),17(v) 9. LP ( 2)Br 3 1.93193 -0.30691 36(v),38(v),15(v),24(r) 32(r),26(r),34(r),14(v) 10. LP ( 3)Br 3 1.80948 -0.31109 35(v),20(v) 11. LP ( 1)Br 4 1.98385 -0.63025 14(v),34(g),32(g),15(v) 36(v),37(v),17(v) 12. LP ( 2)Br 4 1.93193 -0.30691 36(v),37(v),15(v),24(r) 28(r),26(r),30(r),14(v) 13. LP ( 3)Br 4 1.80948 -0.31109 35(v),20(v) 14. RY*( 1) B 1 0.02019 0.86446 15. RY*( 2) B 1 0.02019 0.86446 16. RY*( 3) B 1 0.00410 1.15688 17. RY*( 4) B 1 0.00344 0.68825 18. RY*( 5) B 1 0.00207 1.31412 19. RY*( 6) B 1 0.00207 1.31412 20. RY*( 7) B 1 0.00169 1.16253 21. RY*( 8) B 1 0.00000 0.40763 22. RY*( 9) B 1 0.00001 1.32033 23. RY*( 1)Br 2 0.00059 0.59503 24. RY*( 2)Br 2 0.00056 6.37845 25. RY*( 3)Br 2 0.00038 0.50606 26. RY*( 4)Br 2 0.00003 12.55731 27. RY*( 1)Br 3 0.00059 0.59503 28. RY*( 2)Br 3 0.00056 6.37845 29. RY*( 3)Br 3 0.00037 0.50610 30. RY*( 4)Br 3 0.00003 12.55731 31. RY*( 1)Br 4 0.00059 0.59503 32. RY*( 2)Br 4 0.00056 6.37845 33. RY*( 3)Br 4 0.00037 0.50610 34. RY*( 4)Br 4 0.00003 12.55731 35. BD*( 1) B 1 -Br 2 0.37454 -0.12456 16(g) 36. BD*( 2) B 1 -Br 2 0.07148 0.16525 37. BD*( 1) B 1 -Br 3 0.07148 0.16525 38. BD*( 1) B 1 -Br 4 0.07148 0.16525 ------------------------------- Total Lewis 109.35261 ( 99.4115%) Valence non-Lewis 0.58898 ( 0.5354%) Rydberg non-Lewis 0.05841 ( 0.0531%) ------------------------------- Total unit 1 110.00000 (100.0000%) Charge unit 1 0.00000 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 --- -0.0132 -0.0064 -0.0046 2.5123 2.5124 4.8831 Low frequencies --- 155.9619 155.9639 267.6983 Diagonal vibrational polarizability: 14.8699805 14.8696404 0.6892361 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 -- 155.9619 155.9639 267.6983 Red. masses -- 68.4426 68.4439 78.9183 Frc consts -- 0.9809 0.9809 3.3321 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 -- 377.6422 762.8299 762.8673 Red. masses -- 11.4470 11.7069 11.7069 Frc consts -- 0.9618 4.0137 4.0141 IR Inten -- 3.6525 319.5222 319.5475 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 -- 1581.122531581.122533162.24506 X -0.57370 0.81907 0.00000 Y 0.81907 0.57370 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): 1.14143 1.14143 0.57072 Zero-point vibrational energy 14851.4 (Joules/Mol) 3.54957 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.39 224.40 385.16 543.34 1097.54 (Kelvin) 1097.59 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 0.397989D+12 11.599871 26.709691 Total V=0 0.159120D+15 14.201724 32.700679 Vib (Bot) 0.154775D-01 -1.810301 -4.168371 Vib (Bot) 1 0.129784D+01 0.113221 0.260701 Vib (Bot) 2 0.129782D+01 0.113215 0.260688 Vib (Bot) 3 0.722782D+00 -0.140993 -0.324648 Vib (Bot) 4 0.479563D+00 -0.319155 -0.734881 Vib (V=0) 0.618803D+01 0.791553 1.822617 Vib (V=0) 1 0.189082D+01 0.276651 0.637012 Vib (V=0) 2 0.189081D+01 0.276647 0.637004 Vib (V=0) 3 0.137887D+01 0.139524 0.321265 Vib (V=0) 4 0.119281D+01 0.076570 0.176309 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.167748D+06 5.224658 12.030221 ***** 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 -0.000010404 0.000006007 0.000000000 3 35 0.000000000 -0.000012013 0.000000000 4 35 0.000010404 0.000006007 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012013 RMS 0.000006007 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 0.22592 Y1 -0.00001 0.22591 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 0.06298 Z2 0.00000 0.00000 -0.01893 0.00000 0.00000 X3 -0.01948 0.00000 0.00000 -0.00353 0.01732 Y3 0.00000 -0.13113 0.00000 0.01221 -0.02058 Z3 0.00000 0.00000 -0.01893 0.00000 0.00000 X4 -0.10322 -0.04835 0.00000 -0.02910 -0.00255 Y4 -0.04835 -0.04739 0.00000 0.00255 0.00500 Z4 0.00000 0.00000 -0.01893 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00632 X3 0.00000 0.02654 Y3 0.00000 0.00000 0.17229 Z3 0.00630 0.00000 0.00000 0.00632 X4 0.00000 -0.00353 -0.01221 0.00000 0.13585 Y4 0.00000 -0.01732 -0.02058 0.00000 0.06311 Z4 0.00630 0.00000 0.00000 0.00630 0.00000 Y4 Z4 Y4 0.06298 Z4 0.00000 0.00632 ITU= 0 Eigenvalues --- 0.06340 0.06340 0.07534 0.21402 0.35224 Eigenvalues --- 0.35226 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 1.07D-09 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 4. 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 3.16504 -0.00001 0.00000 -0.00005 -0.00005 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 3.65467 -0.00001 0.00000 -0.00006 -0.00006 3.65461 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.16504 0.00001 0.00000 0.00005 0.00005 -3.16499 Y4 -1.82734 0.00001 0.00000 0.00003 0.00003 -1.82731 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.011430D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-11\Freq\RB3LYP\Gen\B1Br3\SCAN-USER-1\02-May-2018\0\ \# freq b3lyp/gen pop=nbo geom=connectivity pseudo=read gfinput\\BBr3 frequency and MOs\\0,1\B,0.,-0.0000000032,0.\Br,1.6748654994,-0.966984 051,0.\Br,0.0000000008,1.9339680911,0.\Br,-1.6748655002,-0.9669840497, 0.\\Version=ES64L-G09RevD.01\State=1-A1'\HF=-64.436453\RMSD=4.983e-09\ RMSF=6.007e-06\ZeroPoint=0.0056566\Thermal=0.0107287\Dipole=0.,0.,0.\D ipoleDeriv=1.8375333,-0.0000328,0.,-0.0000328,1.8374954,0.,0.,0.,0.198 5328,-0.8255526,0.3690228,0.,0.3690228,-0.3994417,0.,0.,0.,-0.0661785, -0.1863966,0.0000054,0.,0.0000112,-1.0386092,0.,0.,0.,-0.0661778,-0.82 55632,-0.3690118,0.,-0.3690176,-0.3994426,0.,0.,0.,-0.0661778\Polar=62 .7653416,0.0008862,62.7663649,0.,0.,14.6455885\PG=D03H [O(B1),3C2(Br1) ]\NImag=0\\0.22592166,-0.00001040,0.22590966,0.,0.,0.05677708,-0.10322 009,0.04834942,0.,0.13585164,0.04834942,-0.04739099,0.,-0.06311272,0.0 6297534,0.,0.,-0.01892541,0.,0.,0.00632104,-0.01947805,0.00000097,0.,- 0.00352907,0.01731765,0.,0.02653720,0.00000383,-0.13113256,0.,0.012213 50,-0.02057888,0.,0.,0.17228979,0.,0.,-0.01892562,0.,0.,0.00630219,0., 0.,0.00632104,-0.10322101,-0.04834519,0.,-0.02910379,-0.00255208,0.,-0 .00352907,-0.01221350,0.,0.13585164,-0.04834805,-0.04738959,0.,0.00255 208,0.00499584,0.,-0.01731765,-0.02057888,0.,0.06311272,0.06297534,0., 0.,-0.01892562,0.,0.,0.00630219,0.,0.,0.00630219,0.,0.,0.00632104\\0., 0.,0.,0.00001040,-0.00000601,0.,0.,0.00001201,0.,-0.00001040,-0.000006 01,0.\\\@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 0 minutes 29.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Wed May 2 17:07:25 2018.