Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047173/Gau-14938.inp" -scrdir="/home/scan-user-1/run/10047173/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14939. 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 10-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1674311.cx1/rwf --------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) 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=3,18=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 analysis ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00004 0. Br 1.82312 -0.64526 0. Br -0.35274 1.90152 0. Br -1.47038 -1.25626 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 0.000035 0.000000 2 35 0 1.823123 -0.645264 0.000000 3 35 0 -0.352740 1.901515 0.000000 4 35 0 -1.470383 -1.256256 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933957 0.000000 3 Br 1.933921 3.349696 0.000000 4 Br 1.933984 3.349700 3.349723 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 0.000035 0.000000 2 35 0 1.823123 -0.645264 0.000000 3 35 0 -0.352740 1.901515 0.000000 4 35 0 -1.470383 -1.256256 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414584 1.1414357 0.5707235 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 51.9532213296 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) = -64.4364538053 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 5.68D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.17D-15 6.67D-09 XBig12= 5.77D+00 6.22D-01. 12 vectors produced by pass 2 Test12= 2.17D-15 6.67D-09 XBig12= 4.46D-02 1.11D-01. 12 vectors produced by pass 3 Test12= 2.17D-15 6.67D-09 XBig12= 7.85D-05 3.47D-03. 12 vectors produced by pass 4 Test12= 2.17D-15 6.67D-09 XBig12= 1.44D-07 1.48D-04. 7 vectors produced by pass 5 Test12= 2.17D-15 6.67D-09 XBig12= 4.37D-10 8.12D-06. 3 vectors produced by pass 6 Test12= 2.17D-15 6.67D-09 XBig12= 6.17D-13 1.89D-07. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 70 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 -- -0.32052 -0.32051 -0.29605 Alpha virt. eigenvalues -- -0.08464 -0.00984 0.07169 0.07171 0.39368 Alpha virt. eigenvalues -- 0.40501 0.40503 0.44411 0.45356 0.45356 Alpha virt. eigenvalues -- 0.46289 0.50985 0.50986 0.51791 0.52340 Alpha virt. eigenvalues -- 0.52342 0.58322 1.16386 1.16386 1.33980 Alpha virt. eigenvalues -- 1.35895 1.35896 18.82987 19.13252 19.13259 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -6.89864 -0.83672 -0.79055 -0.79054 -0.50782 1 1 B 1S 0.99487 -0.10359 0.00001 -0.00001 -0.15774 2 2S 0.03530 0.19394 -0.00003 0.00001 0.33061 3 2PX 0.00000 0.00001 -0.04279 -0.13774 0.00000 4 2PY 0.00000 0.00003 0.13774 -0.04278 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01734 0.07862 -0.00001 0.00001 0.25524 7 3PX 0.00000 0.00000 0.00088 0.00284 0.00000 8 3PY 0.00000 -0.00001 -0.00284 0.00088 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4D 0 -0.00029 -0.02070 0.00000 0.00000 -0.02202 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 -0.01918 -0.00488 0.00000 14 4D-2 0.00000 0.00000 -0.00488 0.01918 0.00000 15 2 Br 1S -0.00013 0.14148 -0.13494 -0.18069 -0.08656 16 2S 0.00203 0.36237 -0.35743 -0.47862 -0.27755 17 3PX 0.00060 -0.06245 0.03784 0.04459 -0.20079 18 3PY -0.00021 0.02211 -0.00414 -0.02270 0.07107 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PX -0.00105 -0.02166 0.01776 0.01826 -0.11198 21 4PY 0.00037 0.00767 0.00213 -0.01275 0.03964 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 Br 1S -0.00013 0.14153 0.22393 -0.02648 -0.08656 24 2S 0.00203 0.36249 0.59315 -0.07014 -0.27757 25 3PX -0.00012 0.01209 0.00996 -0.01196 0.03886 26 3PY 0.00062 -0.06515 -0.06068 0.00517 -0.20946 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PX 0.00020 0.00419 0.00371 -0.01024 0.02167 29 4PY -0.00110 -0.02260 -0.02637 0.00130 -0.11682 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4 Br 1S -0.00013 0.14146 -0.08906 0.20720 -0.08655 32 2S 0.00203 0.36231 -0.23590 0.54885 -0.27754 33 3PX -0.00048 0.05036 -0.02509 0.04046 0.16193 34 3PY -0.00041 0.04303 -0.00828 0.04023 0.13836 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00085 0.01747 -0.01395 0.01618 0.09031 37 4PY 0.00072 0.01492 0.00004 0.01896 0.07716 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.42371 -0.42370 -0.37927 -0.32546 -0.32546 1 1 B 1S -0.00001 0.00000 0.00000 0.00000 0.00000 2 2S 0.00001 0.00000 0.00000 0.00000 0.00001 3 2PX 0.09345 0.33598 0.00000 -0.09012 0.04399 4 2PY -0.33599 0.09345 0.00000 -0.04399 -0.09009 5 2PZ 0.00000 0.00000 0.25074 0.00000 0.00000 6 3S 0.00003 -0.00002 0.00000 0.00000 0.00000 7 3PX 0.03271 0.11760 0.00000 0.06850 -0.03346 8 3PY -0.11760 0.03271 0.00000 0.03344 0.06851 9 3PZ 0.00000 0.00000 0.17892 0.00000 0.00000 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.01369 0.00392 0.00000 -0.00404 0.04193 14 4D-2 0.00392 -0.01368 0.00000 0.04193 0.00404 15 2 Br 1S -0.03744 -0.05340 0.00000 -0.00100 0.00102 16 2S -0.13524 -0.19286 0.00000 -0.02314 0.02357 17 3PX -0.23221 -0.23548 0.00000 0.24131 -0.05034 18 3PY -0.06082 0.18362 0.00000 0.22490 0.32278 19 3PZ 0.00000 0.00000 0.27205 0.00000 0.00000 20 4PX -0.15606 -0.15551 0.00000 0.22157 -0.04728 21 4PY -0.04499 0.12532 0.00000 0.20482 0.29510 22 4PZ 0.00000 0.00000 0.21559 0.00000 0.00000 23 3 Br 1S 0.06496 -0.00572 0.00000 -0.00038 -0.00138 24 2S 0.23463 -0.02066 0.00000 -0.00883 -0.03183 25 3PX -0.04865 0.16684 0.00000 0.37805 -0.14609 26 3PY 0.34146 0.00008 0.00000 0.12928 0.18604 27 3PZ 0.00000 0.00000 0.27212 0.00000 0.00000 28 4PX -0.03185 0.11674 0.00000 0.34498 -0.13369 29 4PY 0.22723 0.00112 0.00000 0.11852 0.17169 30 4PZ 0.00000 0.00000 0.21565 0.00000 0.00000 31 4 Br 1S -0.02753 0.05912 0.00000 0.00139 0.00036 32 2S -0.09944 0.21353 0.00000 0.03197 0.00826 33 3PX 0.20798 -0.19329 0.00000 0.22675 -0.21657 34 3PY -0.01861 -0.25656 0.00000 0.05883 0.33725 35 3PZ 0.00000 0.00000 0.27203 0.00000 0.00000 36 4PX 0.14180 -0.12696 0.00000 0.20842 -0.19730 37 4PY -0.01643 -0.17254 0.00000 0.05494 0.30816 38 4PZ 0.00000 0.00000 0.21557 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.32052 -0.32051 -0.29605 -0.08464 -0.00984 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.19895 2 2S 0.00000 0.00000 -0.00001 0.00000 0.30216 3 2PX 0.00000 0.00000 0.00001 0.00000 -0.00002 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 5 2PZ -0.00002 0.00000 0.00000 0.55865 0.00000 6 3S 0.00000 0.00000 0.00001 0.00000 1.61415 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00004 8 3PY 0.00000 0.00000 0.00001 0.00000 -0.00004 9 3PZ -0.00002 0.00001 0.00000 0.63164 0.00000 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.01031 11 4D+1 -0.00790 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-0.08395 0.00000 21 22 23 24 25 21 4PY 0.47732 22 4PZ 0.00000 0.47251 23 3 Br 1S -0.01132 0.00000 0.16524 24 2S -0.06083 0.00000 0.45083 1.24352 25 3PX -0.08493 0.00000 -0.00633 -0.02643 0.62228 26 3PY 0.07633 0.00000 0.03412 0.14244 0.03360 27 3PZ 0.00000 -0.08396 0.00000 0.00000 0.00000 28 4PX -0.09128 0.00000 -0.00573 -0.02051 0.55611 29 4PY 0.08511 0.00000 0.03089 0.11055 0.04688 30 4PZ 0.00000 -0.09681 0.00000 0.00000 0.00000 31 4 Br 1S 0.00772 0.00000 -0.00009 0.00048 0.01331 32 2S 0.04900 0.00000 0.00048 0.00334 0.07205 33 3PX 0.04481 0.00000 0.00250 0.02654 0.01059 34 3PY 0.01376 0.00000 -0.01807 -0.08173 0.05038 35 3PZ 0.00000 -0.08396 0.00000 0.00000 0.00000 36 4PX 0.05549 0.00000 0.00246 0.02438 0.02569 37 4PY 0.02314 0.00000 -0.01118 -0.05580 0.06547 38 4PZ 0.00000 -0.09680 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.44740 27 3PZ 0.00000 0.57497 28 4PX 0.04688 0.00000 0.50015 29 4PY 0.31210 0.00000 0.05252 0.22677 30 4PZ 0.00000 0.51986 0.00000 0.00000 0.47251 31 4 Br 1S 0.01248 0.00000 0.00895 0.00714 0.00000 32 2S 0.04684 0.00000 0.05406 0.02804 0.00000 33 3PX 0.02096 0.00000 0.02224 0.00878 0.00000 34 3PY 0.09874 0.00000 0.06120 0.11742 0.00000 35 3PZ 0.00000 -0.06543 0.00000 0.00000 -0.08396 36 4PX 0.01305 0.00000 0.03203 0.00068 0.00000 37 4PY 0.11397 0.00000 0.07088 0.12044 0.00000 38 4PZ 0.00000 -0.08396 0.00000 0.00000 -0.09680 31 32 33 34 35 31 4 Br 1S 0.16524 32 2S 0.45083 1.24352 33 3PX -0.02638 -0.11014 0.52022 34 3PY -0.02254 -0.09409 -0.09253 0.54945 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX -0.02388 -0.08548 0.41371 -0.12910 0.00000 37 4PY -0.02041 -0.07303 -0.12910 0.45451 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.51986 36 37 38 36 4PX 0.34061 37 4PY -0.14464 0.38633 38 4PZ 0.00000 0.00000 0.47252 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05074 2 2S -0.01654 0.29632 3 2PX 0.00000 0.00000 0.30495 4 2PY 0.00000 0.00000 0.00000 0.30495 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.12574 6 3S -0.02609 0.16789 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04302 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04303 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05595 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Br 1S 0.00000 -0.00018 0.00231 0.00029 0.00000 16 2S 0.00039 -0.00805 0.00288 0.00036 0.00000 17 3PX -0.00081 0.02533 0.05804 0.01038 0.00000 18 3PY -0.00010 0.00317 0.01038 -0.00004 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 20 4PX -0.00334 0.03553 0.04389 0.00977 0.00000 21 4PY -0.00042 0.00445 0.00978 -0.00184 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 23 3 Br 1S 0.00000 -0.00018 0.00009 0.00251 0.00000 24 2S 0.00039 -0.00805 0.00011 0.00313 0.00000 25 3PX -0.00003 0.00095 0.00113 0.00338 0.00000 26 3PY -0.00088 0.02756 0.00338 0.07089 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 28 4PX -0.00013 0.00133 0.00016 0.00318 0.00000 29 4PY -0.00363 0.03865 0.00318 0.05508 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 31 4 Br 1S 0.00000 -0.00018 0.00150 0.00110 0.00000 32 2S 0.00039 -0.00805 0.00187 0.00137 0.00000 33 3PX -0.00052 0.01647 0.01961 0.02560 0.00000 34 3PY -0.00038 0.01203 0.02560 0.00795 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 36 4PX -0.00217 0.02311 0.01129 0.02410 0.00000 37 4PY -0.00159 0.01687 0.02410 0.00211 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 6 7 8 9 10 6 3S 0.14325 7 3PX 0.00000 0.04144 8 3PY 0.00000 0.00000 0.04144 9 3PZ 0.00000 0.00000 0.00000 0.06402 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00183 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Br 1S -0.00400 -0.00560 -0.00070 0.00000 0.00012 16 2S -0.02974 -0.03220 -0.00403 0.00000 0.00017 17 3PX 0.02386 0.00781 0.00691 0.00000 0.00120 18 3PY 0.00299 0.00690 0.01048 0.00000 0.00015 19 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 20 4PX 0.03069 0.00307 0.00798 0.00000 0.00020 21 4PY 0.00384 0.00797 0.02420 0.00000 0.00003 22 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 23 3 Br 1S -0.00400 -0.00021 -0.00609 0.00000 0.00012 24 2S -0.02974 -0.00121 -0.03502 0.00000 0.00017 25 3PX 0.00089 0.01542 0.00225 0.00000 0.00004 26 3PY 0.02595 0.00225 0.01220 0.00000 0.00130 27 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 28 4PX 0.00115 0.03172 0.00259 0.00000 0.00001 29 4PY 0.03338 0.00259 0.00633 0.00000 0.00022 30 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 31 4 Br 1S -0.00399 -0.00364 -0.00266 0.00000 0.00012 32 2S -0.02974 -0.02094 -0.01529 0.00000 0.00017 33 3PX 0.01552 -0.00124 0.01703 0.00000 0.00078 34 3PY 0.01133 0.01703 -0.00071 0.00000 0.00057 35 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 36 4PX 0.01996 -0.00017 0.01967 0.00000 0.00013 37 4PY 0.01457 0.01966 0.00408 0.00000 0.00009 38 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 11 12 13 14 15 11 4D+1 0.00174 12 4D-1 0.00000 0.00174 13 4D+2 0.00000 0.00000 0.00474 14 4D-2 0.00000 0.00000 0.00000 0.00474 15 2 Br 1S 0.00000 0.00000 0.00046 0.00030 0.16524 16 2S 0.00000 0.00000 0.00127 0.00083 0.32533 17 3PX 0.00000 0.00000 0.00202 0.00348 0.00000 18 3PY 0.00000 0.00000 0.00247 0.00028 0.00000 19 3PZ 0.00194 0.00024 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00024 0.00153 0.00000 21 4PY 0.00000 0.00000 0.00210 0.00122 0.00000 22 4PZ 0.00290 0.00036 0.00000 0.00000 0.00000 23 3 Br 1S 0.00000 0.00000 0.00066 0.00010 0.00000 24 2S 0.00000 0.00000 0.00183 0.00027 0.00000 25 3PX 0.00000 0.00000 0.00095 0.00153 0.00000 26 3PY 0.00000 0.00000 0.00448 0.00129 0.00000 27 3PZ 0.00007 0.00211 0.00000 0.00000 0.00000 28 4PX 0.00000 0.00000 0.00078 0.00269 -0.00027 29 4PY 0.00000 0.00000 0.00102 0.00059 -0.00010 30 4PZ 0.00011 0.00315 0.00000 0.00000 0.00000 31 4 Br 1S 0.00000 0.00000 0.00002 0.00074 0.00000 32 2S 0.00000 0.00000 0.00005 0.00205 0.00000 33 3PX 0.00000 0.00000 0.00044 0.00396 0.00000 34 3PY 0.00000 0.00000 0.00201 0.00184 0.00000 35 3PZ 0.00126 0.00092 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00111 0.00128 -0.00040 37 4PY 0.00000 0.00000 0.00238 0.00031 0.00003 38 4PZ 0.00188 0.00138 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 1.24352 17 3PX 0.00000 0.46202 18 3PY 0.00000 0.00000 0.60765 19 3PZ 0.00000 0.00000 0.00000 0.57498 20 4PX 0.00000 0.22597 0.00000 0.00000 0.24964 21 4PY 0.00000 0.00000 0.36407 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.35329 0.00000 23 3 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 24 2S 0.00007 -0.00003 -0.00072 0.00000 0.00019 25 3PX -0.00060 -0.00004 -0.00009 0.00000 -0.00165 26 3PY -0.00015 -0.00005 -0.00009 0.00000 -0.00138 27 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 28 4PX -0.00427 -0.00151 -0.00356 0.00000 -0.00567 29 4PY -0.00056 -0.00134 -0.00322 0.00000 -0.00364 30 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00032 32 2S 0.00007 -0.00062 -0.00013 0.00000 -0.00386 33 3PX -0.00083 -0.00026 -0.00002 0.00000 -0.00916 34 3PY 0.00008 0.00000 0.00000 0.00000 0.00012 35 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4PX -0.00548 -0.00901 -0.00077 0.00000 -0.03552 37 4PY 0.00065 0.00004 0.00012 0.00000 0.00092 38 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 21 22 23 24 25 21 4PY 0.47732 22 4PZ 0.00000 0.47251 23 3 Br 1S -0.00033 0.00000 0.16524 24 2S -0.00503 0.00000 0.32533 1.24352 25 3PX -0.00360 0.00000 0.00000 0.00000 0.62228 26 3PY -0.00301 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 28 4PX -0.01576 0.00000 0.00000 0.00000 0.37793 29 4PY -0.01181 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 31 4 Br 1S -0.00005 0.00000 0.00000 0.00000 0.00000 32 2S -0.00097 0.00000 0.00000 0.00007 -0.00026 33 3PX -0.00069 0.00000 0.00000 0.00010 0.00000 34 3PY 0.00010 0.00000 0.00000 -0.00085 -0.00004 35 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 36 4PX -0.00348 0.00000 0.00003 0.00088 0.00002 37 4PY 0.00120 0.00000 -0.00040 -0.00572 -0.00177 38 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.44740 27 3PZ 0.00000 0.57497 28 4PX 0.00000 0.00000 0.50015 29 4PY 0.21210 0.00000 0.00000 0.22677 30 4PZ 0.00000 0.35329 0.00000 0.00000 0.47251 31 4 Br 1S 0.00000 0.00000 -0.00011 -0.00026 0.00000 32 2S -0.00049 0.00000 -0.00196 -0.00287 0.00000 33 3PX -0.00002 0.00000 0.00001 -0.00024 0.00000 34 3PY -0.00022 0.00000 -0.00165 -0.00775 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00086 36 4PX -0.00035 0.00000 0.00078 -0.00007 0.00000 37 4PY -0.00753 0.00000 -0.00780 -0.02979 0.00000 38 4PZ 0.00000 -0.00086 0.00000 0.00000 -0.00613 31 32 33 34 35 31 4 Br 1S 0.16524 32 2S 0.32533 1.24352 33 3PX 0.00000 0.00000 0.52022 34 3PY 0.00000 0.00000 0.00000 0.54945 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX 0.00000 0.00000 0.28115 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.30888 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.35330 36 37 38 36 4PX 0.34061 37 4PY 0.00000 0.38633 38 4PZ 0.00000 0.00000 0.47252 Gross orbital populations: 1 1 1 B 1S 1.99530 2 2S 0.62846 3 2PX 0.56727 4 2PY 0.56728 5 2PZ 0.25903 6 3S 0.36798 7 3PX 0.13369 8 3PY 0.13368 9 3PZ 0.26619 10 4D 0 0.00742 11 4D+1 0.00990 12 4D-1 0.00990 13 4D+2 0.02902 14 4D-2 0.02902 15 2 Br 1S 0.48283 16 2S 1.48973 17 3PX 0.81336 18 3PY 0.99994 19 3PZ 0.95330 20 4PX 0.54516 21 4PY 0.84928 22 4PZ 0.86502 23 3 Br 1S 0.48283 24 2S 1.48973 25 3PX 1.01867 26 3PY 0.79463 27 3PZ 0.95329 28 4PX 0.87980 29 4PY 0.51462 30 4PZ 0.86502 31 4 Br 1S 0.48283 32 2S 1.48973 33 3PX 0.88792 34 3PY 0.92538 35 3PZ 0.95330 36 4PX 0.66668 37 4PY 0.72776 38 4PZ 0.86503 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922179 0.360637 0.360674 0.360645 2 Br 0.360637 6.790213 -0.076108 -0.076108 3 Br 0.360674 -0.076108 6.790135 -0.076104 4 Br 0.360645 -0.076108 -0.076104 6.790202 Mulliken charges: 1 1 B -0.004135 2 Br 0.001366 3 Br 0.001403 4 Br 0.001366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004135 2 Br 0.001366 3 Br 0.001403 4 Br 0.001366 APT charges: 1 1 B 1.291141 2 Br -0.430394 3 Br -0.430344 4 Br -0.430403 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291141 2 Br -0.430394 3 Br -0.430344 4 Br -0.430403 Electronic spatial extent (au): = 394.7536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6443 YY= -51.6438 ZZ= -50.4074 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4125 YY= -0.4120 ZZ= 0.8245 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1370 YYY= 3.4853 ZZZ= 0.0000 XYY= -2.1375 XXY= -3.4837 XXZ= 0.0000 XZZ= 0.0001 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2389 YYYY= -549.2413 ZZZZ= -69.5393 XXXY= -0.0020 XXXZ= 0.0000 YYYX= -0.0019 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0801 XXZZ= -107.0237 YYZZ= -107.0246 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0007 N-N= 5.195322132963D+01 E-N=-2.382197071736D+02 KE= 3.755904508297D+01 Symmetry A' KE= 3.368800306190D+01 Symmetry A" KE= 3.871042021068D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.898636 10.852061 2 O -0.836724 0.520679 3 O -0.790552 0.492031 4 O -0.790540 0.492029 5 O -0.507817 0.908212 6 O -0.423705 0.729916 7 O -0.423699 0.729895 8 O -0.379270 0.584674 9 O -0.325462 0.690819 10 O -0.325460 0.690799 11 O -0.320517 0.675423 12 O -0.320509 0.675424 13 O -0.296052 0.737561 14 V -0.084639 0.943362 15 V -0.009839 1.335215 16 V 0.071693 1.106152 17 V 0.071705 1.106133 18 V 0.393680 1.420278 19 V 0.405010 1.540618 20 V 0.405026 1.540601 21 V 0.444108 1.097965 22 V 0.453562 1.213775 23 V 0.453563 1.213733 24 V 0.462894 1.433111 25 V 0.509846 1.179648 26 V 0.509855 1.179650 27 V 0.517908 1.277369 28 V 0.523399 1.148126 29 V 0.523418 1.148152 30 V 0.583223 1.215957 31 V 1.163857 2.140625 32 V 1.163862 2.140619 33 V 1.339802 2.344016 34 V 1.358949 2.464228 35 V 1.358964 2.464242 36 V 18.829865 4.274307 37 V 19.132515 4.329152 38 V 19.132592 4.329157 Total kinetic energy from orbitals= 3.755904508297D+01 Exact polarizability: 62.767 -0.001 62.767 0.000 0.000 14.645 Approx polarizability: 92.065 0.001 92.066 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 analysis 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 -6.85671 2 B 1 S Val( 2S) 0.91454 -0.29278 3 B 1 S Ryd( 3S) 0.00341 0.69283 4 B 1 px Val( 2p) 0.78554 -0.06967 5 B 1 px Ryd( 3p) 0.01853 0.85368 6 B 1 py Val( 2p) 0.78554 -0.06966 7 B 1 py Ryd( 3p) 0.01853 0.85371 8 B 1 pz Val( 2p) 0.56572 -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 1.16252 13 B 1 dx2y2 Ryd( 3d) 0.00403 1.31251 14 B 1 dz2 Ryd( 3d) 0.00156 1.31654 15 Br 2 S Val( 4S) 1.82608 -0.66765 16 Br 2 S Ryd( 5S) 0.00036 18.43317 17 Br 2 px Val( 4p) 1.45407 -0.28587 18 Br 2 px Ryd( 5p) 0.00152 0.52767 19 Br 2 py Val( 4p) 1.87189 -0.30434 20 Br 2 py Ryd( 5p) 0.00088 0.58665 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) 1.82607 -0.66765 24 Br 3 S Ryd( 5S) 0.00036 18.43318 25 Br 3 px Val( 4p) 1.91384 -0.30620 26 Br 3 px Ryd( 5p) 0.00082 0.59258 27 Br 3 py Val( 4p) 1.41212 -0.28403 28 Br 3 py Ryd( 5p) 0.00158 0.52174 29 Br 3 pz Val( 4p) 1.80926 -0.31083 30 Br 3 pz Ryd( 5p) 0.00058 0.50582 31 Br 4 S Val( 4S) 1.82609 -0.66766 32 Br 4 S Ryd( 5S) 0.00036 18.43317 33 Br 4 px Val( 4p) 1.62104 -0.29325 34 Br 4 px Ryd( 5p) 0.00126 0.55124 35 Br 4 py Val( 4p) 1.70493 -0.29696 36 Br 4 py Ryd( 5p) 0.00114 0.56308 37 Br 4 pz Val( 4p) 1.80928 -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 -0.10606 1.99990 3.05134 0.05482 5.10606 Br 2 0.03535 28.00000 6.96132 0.00333 34.96465 Br 3 0.03538 28.00000 6.96129 0.00333 34.96462 Br 4 0.03534 28.00000 6.96133 0.00333 34.96466 ======================================================================= * 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) 1.90 109.35260 0.64740 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 23.35272 ( 97.303% of 24) ================== ============================ Total Lewis 109.35261 ( 99.411% of 110) ----------------------------------------------------- Valence non-Lewis 0.58897 ( 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. (1.99562) BD ( 1) 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 0.7677 0.0364 -0.2717 -0.0129 0.0000 0.0000 -0.0275 0.0000 0.0000 0.0339 -0.0236 ( 60.62%) 0.7786*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 -0.8365 -0.0318 0.2961 0.0113 0.0000 0.0000 2. (1.99959) BD ( 1) B 1 -Br 3 ( 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 -0.0119 0.0642 0.0000 0.0000 ( 88.30%) 0.9397*Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 3. (1.99562) BD ( 2) 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 -0.1485 -0.0070 0.8007 0.0380 0.0000 0.0000 -0.0157 0.0000 0.0000 -0.0407 -0.0236 ( 60.62%) 0.7786*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.1619 0.0061 -0.8725 -0.0332 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 -0.6192 -0.0294 -0.5290 -0.0251 0.0000 0.0000 0.0431 0.0000 0.0000 0.0068 -0.0236 ( 60.62%) 0.7786*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 0.6747 0.0256 0.5764 0.0219 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 0.4334 0.0049 -0.1534 -0.0017 0.0000 0.0000 7. (1.93193) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3336 -0.0034 0.9426 -0.0096 0.0000 0.0000 8. (1.80948) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0107 9. (1.98384) LP ( 1)Br 3 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.0839 -0.0010 0.4521 0.0052 0.0000 0.0000 10. (1.93192) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9832 -0.0100 0.1824 -0.0019 0.0000 0.0000 11. (1.98385) LP ( 1)Br 4 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.3495 -0.0040 -0.2986 -0.0034 0.0000 0.0000 12. (1.93193) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.6495 0.0066 0.7603 -0.0077 0.0000 0.0000 13. (1.80949) 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( 93.13%)d 0.07( 6.87%) 0.0000 0.0000 0.0000 -0.0597 0.9632 0.0000 0.0006 0.0000 0.0000 -0.2234 0.0000 0.0000 0.1369 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 -0.0006 -0.0597 0.9632 0.0000 0.0000 -0.1369 0.0000 0.0000 -0.2234 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 -0.1820 0.9811 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 0.0001 0.0000 0.0000 0.0001 -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 0.0001 -0.0333 -0.2256 -0.0204 -0.1382 0.0000 0.0000 -0.9636 0.0000 0.0000 0.0006 0.0000 19. (0.00207) RY*( 6) B 1 s( 0.00%)p 1.00( 7.15%)d12.99( 92.85%) 0.0000 0.0000 0.0001 0.0204 0.1382 -0.0333 -0.2255 0.0000 0.0000 -0.0006 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 0.0001 0.0000 0.9832 0.1824 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 0.0018 0.0035 0.3315 0.0096 0.9434 0.0000 0.0000 24. (0.00056) RY*( 2)Br 2 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 0.0307 -0.7396 -0.0109 0.2587 0.0000 0.0000 25. (0.00037) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.9999 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 0.0003 -0.0100 -0.9831 -0.0018 -0.1828 0.0000 0.0000 28. (0.00056) RY*( 2)Br 3 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 -0.0059 0.1434 0.0320 -0.7702 0.0000 0.0000 29. (0.00038) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 1.0000 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 0.0003 -0.0066 -0.6492 0.0077 0.7605 0.0000 0.0000 32. (0.00056) RY*( 2)Br 4 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 -0.0248 0.5960 -0.0212 0.5085 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. (0.07148) BD*( 1) 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 0.7677 0.0364 -0.2717 -0.0129 0.0000 0.0000 -0.0275 0.0000 0.0000 0.0339 -0.0236 ( 39.38%) -0.6276*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 -0.8365 -0.0318 0.2961 0.0113 0.0000 0.0000 36. (0.37454) BD*( 1) B 1 -Br 3 ( 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 -0.0119 0.0642 0.0000 0.0000 ( 11.70%) -0.3420*Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 37. (0.07147) BD*( 2) 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 -0.1485 -0.0070 0.8007 0.0380 0.0000 0.0000 -0.0157 0.0000 0.0000 -0.0407 -0.0236 ( 39.38%) -0.6276*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.1619 0.0061 -0.8725 -0.0332 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 -0.6192 -0.0294 -0.5290 -0.0251 0.0000 0.0000 0.0431 0.0000 0.0000 0.0068 -0.0236 ( 39.38%) -0.6276*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 0.6747 0.0256 0.5764 0.0219 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 ======================================================================================== 2. BD ( 1) B 1 -Br 3 90.0 100.5 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 2)Br 2 -- -- 90.0 70.5 -- -- -- -- 8. LP ( 3)Br 2 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2)Br 3 -- -- 90.0 10.5 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 130.5 -- -- -- -- 13. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 36. BD*( 1) B 1 -Br 3 90.0 100.5 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 2. BD ( 1) B 1 -Br 3 / 36. BD*( 1) B 1 -Br 3 0.66 0.22 0.012 6. LP ( 1)Br 2 / 14. RY*( 1) B 1 7.89 1.49 0.097 6. LP ( 1)Br 2 / 15. RY*( 2) B 1 0.99 1.49 0.034 6. LP ( 1)Br 2 / 17. RY*( 4) B 1 0.89 1.32 0.031 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*( 2) 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 0.51 1.17 0.022 7. LP ( 2)Br 2 / 15. RY*( 2) B 1 4.07 1.17 0.062 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*( 2) 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 ( 3)Br 2 / 20. RY*( 7) B 1 0.72 1.47 0.031 8. LP ( 3)Br 2 / 36. BD*( 1) B 1 -Br 3 33.91 0.19 0.074 9. LP ( 1)Br 3 / 15. RY*( 2) B 1 8.59 1.49 0.101 9. LP ( 1)Br 3 / 17. RY*( 4) B 1 0.89 1.32 0.031 9. LP ( 1)Br 3 / 19. RY*( 6) B 1 0.50 1.94 0.028 9. LP ( 1)Br 3 / 28. RY*( 2)Br 3 2.40 7.01 0.116 9. LP ( 1)Br 3 / 30. RY*( 4)Br 3 2.42 13.19 0.160 9. LP ( 1)Br 3 / 35. BD*( 1) B 1 -Br 2 1.02 0.80 0.026 9. LP ( 1)Br 3 / 38. BD*( 1) B 1 -Br 4 1.02 0.80 0.026 10. LP ( 2)Br 3 / 14. RY*( 1) B 1 4.43 1.17 0.065 10. LP ( 2)Br 3 / 24. RY*( 2)Br 2 1.48 6.69 0.090 10. LP ( 2)Br 3 / 26. RY*( 4)Br 2 1.24 12.86 0.115 10. LP ( 2)Br 3 / 32. RY*( 2)Br 4 1.48 6.69 0.090 10. LP ( 2)Br 3 / 34. RY*( 4)Br 4 1.24 12.86 0.115 10. LP ( 2)Br 3 / 35. BD*( 1) B 1 -Br 2 10.68 0.47 0.063 10. LP ( 2)Br 3 / 38. BD*( 1) B 1 -Br 4 10.68 0.47 0.063 11. LP ( 1)Br 4 / 14. RY*( 1) B 1 5.14 1.49 0.078 11. LP ( 1)Br 4 / 15. RY*( 2) B 1 3.74 1.49 0.067 11. LP ( 1)Br 4 / 17. RY*( 4) B 1 0.89 1.32 0.031 11. LP ( 1)Br 4 / 18. RY*( 5) B 1 0.56 1.94 0.030 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 / 35. BD*( 1) B 1 -Br 2 1.02 0.80 0.026 11. LP ( 1)Br 4 / 37. BD*( 2) B 1 -Br 3 1.02 0.80 0.026 12. LP ( 2)Br 4 / 14. RY*( 1) B 1 1.93 1.17 0.043 12. LP ( 2)Br 4 / 15. RY*( 2) B 1 2.65 1.17 0.050 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 / 35. BD*( 1) B 1 -Br 2 10.68 0.47 0.063 12. LP ( 2)Br 4 / 37. BD*( 2) 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 / 36. BD*( 1) B 1 -Br 3 33.90 0.19 0.074 36. BD*( 1) B 1 -Br 3 / 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 1.99562 -0.62134 2. BD ( 1) B 1 -Br 3 1.99959 -0.34448 36(g) 3. BD ( 2) B 1 -Br 3 1.99562 -0.62137 4. BD ( 1) B 1 -Br 4 1.99561 -0.62133 5. CR ( 1) B 1 1.99990 -6.85668 6. LP ( 1)Br 2 1.98385 -0.63024 14(v),26(g),24(g),37(v) 38(v),15(v),17(v) 7. LP ( 2)Br 2 1.93193 -0.30691 37(v),38(v),15(v),28(r) 32(r),30(r),34(r),14(v) 8. LP ( 3)Br 2 1.80948 -0.31109 36(v),20(v) 9. LP ( 1)Br 3 1.98384 -0.63024 15(v),30(g),28(g),35(v) 38(v),17(v),19(v) 10. LP ( 2)Br 3 1.93192 -0.30692 38(v),35(v),14(v),24(r) 32(r),26(r),34(r) 11. LP ( 1)Br 4 1.98385 -0.63024 14(v),15(v),34(g),32(g) 37(v),35(v),17(v),18(v) 12. LP ( 2)Br 4 1.93193 -0.30691 35(v),37(v),15(v),14(v) 28(r),24(r),30(r),26(r) 13. LP ( 3)Br 4 1.80949 -0.31109 36(v),20(v) 14. RY*( 1) B 1 0.02019 0.86447 15. RY*( 2) B 1 0.02019 0.86449 16. RY*( 3) B 1 0.00410 1.15687 17. RY*( 4) B 1 0.00344 0.68826 18. RY*( 5) B 1 0.00207 1.31412 19. RY*( 6) B 1 0.00207 1.31415 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 1.32034 23. RY*( 1)Br 2 0.00059 0.59507 24. RY*( 2)Br 2 0.00056 6.37819 25. RY*( 3)Br 2 0.00037 0.50611 26. RY*( 4)Br 2 0.00003 12.55753 27. RY*( 1)Br 3 0.00059 0.59503 28. RY*( 2)Br 3 0.00056 6.37854 29. RY*( 3)Br 3 0.00038 0.50605 30. RY*( 4)Br 3 0.00003 12.55723 31. RY*( 1)Br 4 0.00059 0.59504 32. RY*( 2)Br 4 0.00056 6.37831 33. RY*( 3)Br 4 0.00037 0.50611 34. RY*( 4)Br 4 0.00003 12.55745 35. BD*( 1) B 1 -Br 2 0.07148 0.16526 36. BD*( 1) B 1 -Br 3 0.37454 -0.12456 16(g) 37. BD*( 2) B 1 -Br 3 0.07147 0.16528 38. BD*( 1) B 1 -Br 4 0.07148 0.16524 ------------------------------- Total Lewis 109.35261 ( 99.4115%) Valence non-Lewis 0.58897 ( 0.5354%) Rydberg non-Lewis 0.05841 ( 0.0531%) ------------------------------- Total unit 1 110.00000 (100.0000%) Charge unit 1 0.00000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6133 0.0001 0.0002 0.0002 2.1102 5.7165 Low frequencies --- 155.9558 156.0185 267.7126 Diagonal vibrational polarizability: 14.8743849 14.8573220 0.6897449 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 -- 155.9558 156.0185 267.7126 Red. masses -- 68.4350 68.4582 78.9183 Frc consts -- 0.9807 0.9818 3.3325 IR Inten -- 0.0851 0.0828 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.37 -0.14 0.00 0.14 -0.37 0.00 0.00 0.00 0.00 2 35 -0.25 0.47 0.00 0.45 0.28 0.00 0.54 -0.19 0.00 3 35 0.55 0.01 0.00 0.00 -0.51 0.00 -0.11 0.57 0.00 4 35 -0.25 -0.45 0.00 -0.47 0.28 0.00 -0.44 -0.38 0.00 4 5 6 A" A' A' Frequencies -- 377.4456 762.6911 763.1479 Red. masses -- 11.4470 11.7071 11.7064 Frc consts -- 0.9608 4.0123 4.0169 IR Inten -- 3.6514 319.5242 319.5084 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.96 0.25 0.00 -0.25 0.96 0.00 2 35 0.00 0.00 -0.05 -0.07 0.02 0.00 0.04 -0.02 0.00 3 35 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.02 -0.08 0.00 4 35 0.00 0.00 -0.05 -0.06 -0.04 0.00 -0.02 -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 -- 1581.083601581.115083162.19868 X 0.40578 0.91397 0.00000 Y 0.91397 -0.40578 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05478 0.05478 0.02739 Rotational constants (GHZ): 1.14146 1.14144 0.57072 Zero-point vibrational energy 14851.5 (Joules/Mol) 3.54959 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.39 224.48 385.18 543.06 1097.34 (Kelvin) 1098.00 Zero-point correction= 0.005657 (Hartree/Particle) Thermal correction to Energy= 0.010729 Thermal correction to Enthalpy= 0.011673 Thermal correction to Gibbs Free Energy= -0.026911 Sum of electronic and zero-point Energies= -64.430797 Sum of electronic and thermal Energies= -64.425725 Sum of electronic and thermal Enthalpies= -64.424781 Sum of electronic and thermal Free Energies= -64.463364 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.732 14.432 81.206 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 30.448 Vibrational 4.955 8.470 8.335 Vibration 1 0.620 1.896 2.598 Vibration 2 0.620 1.896 2.598 Vibration 3 0.673 1.732 1.611 Vibration 4 0.748 1.518 1.049 Q Log10(Q) Ln(Q) Total Bot 0.238767D+13 12.377975 28.501340 Total V=0 0.954633D+15 14.979836 34.492348 Vib (Bot) 0.154761D-01 -1.810339 -4.168459 Vib (Bot) 1 0.129789D+01 0.113239 0.260743 Vib (Bot) 2 0.129735D+01 0.113056 0.260322 Vib (Bot) 3 0.722738D+00 -0.141019 -0.324708 Vib (Bot) 4 0.479878D+00 -0.318869 -0.734223 Vib (V=0) 0.618761D+01 0.791523 1.822549 Vib (V=0) 1 0.189087D+01 0.276662 0.637039 Vib (V=0) 2 0.189036D+01 0.276545 0.636769 Vib (V=0) 3 0.137883D+01 0.139512 0.321239 Vib (V=0) 4 0.119302D+01 0.076649 0.176492 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.100647D+07 6.002800 13.821958 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000009634 -0.000007434 0.000000000 2 35 -0.000001705 -0.000004198 0.000000000 3 35 0.000006826 -0.000003039 0.000000000 4 35 0.000004513 0.000014671 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014671 RMS 0.000006192 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 0.22584 Y1 -0.00007 0.22608 Z1 0.00000 0.00000 0.05672 X2 -0.11868 0.03515 0.00000 0.15605 Y2 0.03519 -0.03198 0.00000 -0.04588 0.04283 Z2 0.00000 0.00000 -0.01890 0.00000 0.00000 X3 -0.02319 0.02005 0.00000 -0.00939 0.01937 Y3 0.02002 -0.12747 0.00000 0.01429 -0.01471 Z3 0.00000 0.00000 -0.01891 0.00000 0.00000 X4 -0.08396 -0.05513 0.00000 -0.02799 -0.00868 Y4 -0.05514 -0.06664 0.00000 -0.00356 0.00386 Z4 0.00000 0.00000 -0.01890 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00631 X3 0.00000 0.03138 Y3 0.00000 -0.02614 0.16748 Z3 0.00630 0.00000 0.00000 0.00631 X4 0.00000 0.00120 -0.00817 0.00000 0.11075 Y4 0.00000 -0.01328 -0.02531 0.00000 0.07198 Z4 0.00630 0.00000 0.00000 0.00630 0.00000 Y4 Z4 Y4 0.08808 Z4 0.00000 0.00630 ITU= 0 Eigenvalues --- 0.06338 0.06346 0.07526 0.21405 0.35215 Eigenvalues --- 0.35245 Angle between quadratic step and forces= 42.62 degrees. ClnCor: largest displacement from symmetrization is 8.17D-15 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 Y1 0.00007 -0.00001 0.00000 -0.00004 -0.00004 0.00003 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.44520 0.00000 0.00000 0.00001 0.00001 3.44521 Y2 -1.21937 0.00000 0.00000 0.00002 0.00002 -1.21935 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -0.66658 0.00001 0.00000 0.00000 0.00000 -0.66658 Y3 3.59334 0.00000 0.00000 -0.00004 -0.00004 3.59330 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.77862 0.00000 0.00000 0.00001 0.00001 -2.77861 Y4 -2.37398 0.00001 0.00000 0.00005 0.00005 -2.37393 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-6.419854D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-1\Freq\RB3LYP\Gen\B1Br3\SCAN-USER-1\10-May-2018\0\\ # freq b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput\ \BBr3 frequency analysis\\0,1\B,0.,0.000035,0.\Br,1.823123,-0.645264,0 .\Br,-0.35274,1.901515,0.\Br,-1.470383,-1.256256,0.\\Version=ES64L-G09 RevD.01\State=1-A'\HF=-64.4364538\RMSD=2.775e-09\RMSF=6.192e-06\ZeroPo int=0.0056566\Thermal=0.0107288\Dipole=-0.0000042,0.0001625,0.\DipoleD eriv=1.8374434,0.0000767,0.,0.0000941,1.8374768,0.,0.,0.,0.1985028,-0. 9437253,0.2679799,0.,0.2679128,-0.2812515,0.,0.,0.,-0.0662052,-0.21466 88,0.1528394,0.,0.1528189,-1.0102499,0.,0.,0.,-0.0661144,-0.6790494,-0 .420896,0.,-0.4208258,-0.5459754,0.,0.,0.,-0.0661832\Polar=62.7668333, -0.0005287,62.7665613,0.,0.,14.6447884\PG=CS [SG(B1Br3)]\NImag=0\\0.22 583514,-0.00006945,0.22608463,0.,0.,0.05671796,-0.11867697,0.03514878, 0.,0.15605467,0.03518575,-0.03197883,0.,-0.04587570,0.04282855,0.,0.,- 0.01890386,0.,0.,0.00630592,-0.02319339,0.02004979,0.,-0.00938903,0.01 936661,0.,0.03138320,0.02002139,-0.12746593,0.,0.01429024,-0.01471110, 0.,-0.02613931,0.16748271,0.,0.,-0.01891423,0.,0.,0.00629735,0.,0.,0.0 0631492,-0.08396478,-0.05512912,0.,-0.02798868,-0.00867666,0.,0.001199 22,-0.00817233,0.,0.11075424,-0.05513769,-0.06663987,0.,-0.00356333,0. 00386138,0.,-0.01327710,-0.02530568,0.,0.07197811,0.08808417,0.,0.,-0. 01889987,0.,0.,0.00630059,0.,0.,0.00630195,0.,0.,0.00629732\\0.0000096 3,0.00000743,0.,0.00000171,0.00000420,0.,-0.00000683,0.00000304,0.,-0. 00000451,-0.00001467,0.\\\@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 0 minutes 35.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu May 10 14:38:07 2018.