Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047376/Gau-20007.inp" -scrdir="/home/scan-user-1/run/10047376/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20008. 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 15-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1686541.cx1/rwf ---------------------------------------------------------------------- # freq rb3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,116=1,140=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 Freq optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Br 0. 1.93393 0. Br -1.67483 -0.96696 0. Br 1.67483 -0.96696 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 0.000000 1.933926 0.000000 3 35 0 -1.674829 -0.966963 0.000000 4 35 0 1.674829 -0.966963 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933926 0.000000 3 Br 1.933926 3.349658 0.000000 4 Br 1.933926 3.349658 3.349658 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 1.933926 0.000000 3 35 0 -1.674829 -0.966963 0.000000 4 35 0 1.674829 -0.966963 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414800 1.1414800 0.5707400 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 51.9539711782 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) = -64.4364529568 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= 6.97D+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= 5.78D+00 6.67D-01. 9 vectors produced by pass 2 Test12= 3.61D-15 1.11D-08 XBig12= 6.36D-02 1.23D-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= 6.87D-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= 2.76D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 46.72 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 -- -6.89863 -0.83673 -0.79055 -0.79055 -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 -- -0.08463 -0.00982 0.07171 0.07171 0.39368 Alpha virt. eigenvalues -- 0.40502 0.40502 0.44410 0.45357 0.45357 Alpha virt. eigenvalues -- 0.46289 0.50985 0.50985 0.51791 0.52340 Alpha virt. eigenvalues -- 0.52340 0.58323 1.16386 1.16386 1.33982 Alpha virt. eigenvalues -- 1.35897 1.35897 18.82990 19.13263 19.13263 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A1')--O Eigenvalues -- -6.89863 -0.83673 -0.79055 -0.79055 -0.50782 1 1 B 1S 0.99487 -0.10359 0.00000 0.00000 -0.15774 2 2S 0.03530 0.19395 0.00000 0.00000 0.33061 3 2PX 0.00000 0.00000 0.00000 -0.14424 0.00000 4 2PY 0.00000 0.00000 0.14424 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01734 0.07862 0.00000 0.00000 0.25522 7 3PX 0.00000 0.00000 0.00000 0.00298 0.00000 8 3PY 0.00000 0.00000 -0.00298 0.00000 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 -0.01979 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.01979 0.00000 15 2 Br 1S -0.00013 0.14149 0.22551 0.00000 -0.08656 16 2S 0.00203 0.36239 0.59734 0.00000 -0.27756 17 3PX 0.00000 0.00000 0.00000 -0.01089 0.00000 18 3PY 0.00063 -0.06625 -0.06192 0.00000 -0.21301 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00000 -0.00990 0.00000 21 4PY -0.00111 -0.02298 -0.02679 0.00000 -0.11879 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 Br 1S -0.00013 0.14149 -0.11276 0.19530 -0.08656 24 2S 0.00203 0.36239 -0.29867 0.51731 -0.27756 25 3PX -0.00055 0.05738 -0.03153 0.04372 0.18447 26 3PY -0.00032 0.03313 -0.00731 0.03153 0.10650 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PX 0.00096 0.01990 -0.01589 0.01762 0.10288 29 4PY 0.00056 0.01149 0.00073 0.01589 0.05940 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4 Br 1S -0.00013 0.14149 -0.11276 -0.19530 -0.08656 32 2S 0.00203 0.36239 -0.29867 -0.51731 -0.27756 33 3PX 0.00055 -0.05738 0.03153 0.04372 -0.18447 34 3PY -0.00032 0.03313 -0.00731 -0.03153 0.10650 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX -0.00096 -0.01990 0.01589 0.01762 -0.10288 37 4PY 0.00056 0.01149 0.00073 -0.01589 0.05940 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (E')--O (A2")--O (E')--O (E')--O Eigenvalues -- -0.42370 -0.42370 -0.37927 -0.32546 -0.32546 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.34874 0.00000 0.00000 -0.10027 4 2PY 0.34874 0.00000 0.00000 -0.10027 0.00000 5 2PZ 0.00000 0.00000 0.25074 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.12207 0.00000 0.00000 0.07625 8 3PY 0.12207 0.00000 0.00000 0.07625 0.00000 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 -0.01423 0.00000 0.00000 0.04212 0.00000 14 4D-2 0.00000 -0.01423 0.00000 0.00000 0.04212 15 2 Br 1S -0.06522 0.00000 0.00000 -0.00143 0.00000 16 2S -0.23555 0.00000 0.00000 -0.03303 0.00000 17 3PX 0.00000 0.16466 0.00000 0.00000 0.41017 18 3PY -0.34594 0.00000 0.00000 0.21751 0.00000 19 3PZ 0.00000 0.00000 0.27207 0.00000 0.00000 20 4PX 0.00000 0.11541 0.00000 0.00000 0.37439 21 4PY -0.23011 0.00000 0.00000 0.20052 0.00000 22 4PZ 0.00000 0.00000 0.21560 0.00000 0.00000 23 3 Br 1S 0.03261 0.05648 0.00000 0.00072 0.00124 24 2S 0.11778 0.20400 0.00000 0.01652 0.02861 25 3PX -0.22110 -0.21829 0.00000 -0.08342 0.26568 26 3PY 0.03701 -0.22110 0.00000 0.36200 -0.08342 27 3PZ 0.00000 0.00000 0.27207 0.00000 0.00000 28 4PX -0.14961 -0.14373 0.00000 -0.07529 0.24398 29 4PY 0.02903 -0.14961 0.00000 0.33092 -0.07529 30 4PZ 0.00000 0.00000 0.21560 0.00000 0.00000 31 4 Br 1S 0.03261 -0.05648 0.00000 0.00072 -0.00124 32 2S 0.11778 -0.20400 0.00000 0.01652 -0.02861 33 3PX 0.22110 -0.21829 0.00000 0.08342 0.26568 34 3PY 0.03701 0.22110 0.00000 0.36200 0.08342 35 3PZ 0.00000 0.00000 0.27207 0.00000 0.00000 36 4PX 0.14961 -0.14373 0.00000 0.07529 0.24398 37 4PY 0.02903 0.14961 0.00000 0.33092 0.07529 38 4PZ 0.00000 0.00000 0.21560 0.00000 0.00000 11 12 13 14 15 (E")--O (E")--O (A2')--O (A2")--V (A1')--V Eigenvalues -- -0.32051 -0.32051 -0.29605 -0.08463 -0.00982 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.19896 2 2S 0.00000 0.00000 0.00000 0.00000 0.30215 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.55865 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 1.61425 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.63165 0.00000 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.01031 11 4D+1 -0.02947 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.02947 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 0.00000 0.00000 0.00000 -0.07765 16 2S 0.00000 0.00000 0.00000 0.00000 -0.42175 17 3PX 0.00000 0.00000 0.34466 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 0.00000 0.23519 19 3PZ 0.00000 0.46203 0.00000 -0.18639 0.00000 20 4PX 0.00000 0.00000 0.31839 0.00000 0.00000 21 4PY 0.00000 0.00000 0.00000 0.00000 0.57835 22 4PZ 0.00000 0.43563 0.00000 -0.30144 0.00000 23 3 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.07765 24 2S 0.00000 0.00000 0.00000 0.00000 -0.42175 25 3PX 0.00000 0.00000 -0.17233 0.00000 -0.20368 26 3PY 0.00000 0.00000 0.29848 0.00000 -0.11759 27 3PZ 0.40013 -0.23101 0.00000 -0.18639 0.00000 28 4PX 0.00000 0.00000 -0.15919 0.00000 -0.50087 29 4PY 0.00000 0.00000 0.27573 0.00000 -0.28918 30 4PZ 0.37727 -0.21781 0.00000 -0.30144 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0.04270 -0.02626 0.00000 0.04780 37 4PY -0.05931 -0.07869 0.09696 0.00000 -0.08436 38 4PZ 0.00000 0.00000 0.00000 -0.08396 0.00000 21 22 23 24 25 21 4PY 0.21703 22 4PZ 0.00000 0.47251 23 3 Br 1S 0.00539 0.00000 0.16524 24 2S 0.01771 0.00000 0.45083 1.24353 25 3PX 0.02352 0.00000 -0.03005 -0.12545 0.48800 26 3PY 0.10171 0.00000 -0.01735 -0.07243 -0.08112 27 3PZ 0.00000 -0.08396 0.00000 0.00000 0.00000 28 4PX 0.01415 0.00000 -0.02721 -0.09737 0.36876 29 4PY 0.10467 0.00000 -0.01571 -0.05622 -0.11319 30 4PZ 0.00000 -0.09681 0.00000 0.00000 0.00000 31 4 Br 1S 0.00539 0.00000 -0.00009 0.00048 -0.01621 32 2S 0.01771 0.00000 0.00048 0.00334 -0.06820 33 3PX -0.02352 0.00000 0.01621 0.06820 0.11137 34 3PY 0.10171 0.00000 0.00839 0.05229 0.01471 35 3PZ 0.00000 -0.08396 0.00000 0.00000 0.00000 36 4PX -0.01415 0.00000 0.00972 0.04447 0.12884 37 4PY 0.10467 0.00000 0.00605 0.04160 0.02347 38 4PZ 0.00000 -0.09681 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.58168 27 3PZ 0.00000 0.57498 28 4PX -0.11319 0.00000 0.29025 29 4PY 0.49946 0.00000 -0.12682 0.43668 30 4PZ 0.00000 0.51986 0.00000 0.00000 0.47251 31 4 Br 1S 0.00839 0.00000 -0.00972 0.00605 0.00000 32 2S 0.05229 0.00000 -0.04447 0.04160 0.00000 33 3PX -0.01471 0.00000 0.12884 -0.02347 0.00000 34 3PY -0.00204 0.00000 0.02895 0.01082 0.00000 35 3PZ 0.00000 -0.06543 0.00000 0.00000 -0.08396 36 4PX -0.02895 0.00000 0.13311 -0.03510 0.00000 37 4PY 0.01082 0.00000 0.03510 0.01936 0.00000 38 4PZ 0.00000 -0.08396 0.00000 0.00000 -0.09681 31 32 33 34 35 31 4 Br 1S 0.16524 32 2S 0.45083 1.24353 33 3PX 0.03005 0.12545 0.48800 34 3PY -0.01735 -0.07243 0.08112 0.58168 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX 0.02721 0.09737 0.36876 0.11319 0.00000 37 4PY -0.01571 -0.05622 0.11319 0.49946 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.51986 36 37 38 36 4PX 0.29025 37 4PY 0.12682 0.43668 38 4PZ 0.00000 0.00000 0.47251 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05074 2 2S -0.01654 0.29633 3 2PX 0.00000 0.00000 0.30496 4 2PY 0.00000 0.00000 0.00000 0.30496 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 0.04302 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05596 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 0.00000 0.00260 0.00000 16 2S 0.00039 -0.00805 0.00000 0.00324 0.00000 17 3PX 0.00000 0.00000 0.00202 0.00000 0.00000 18 3PY -0.00091 0.02851 0.00000 0.07675 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 20 4PX 0.00000 0.00000 0.00138 0.00000 0.00000 21 4PY -0.00376 0.03998 0.00000 0.06021 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 23 3 Br 1S 0.00000 -0.00018 0.00195 0.00065 0.00000 24 2S 0.00039 -0.00805 0.00243 0.00081 0.00000 25 3PX -0.00068 0.02138 0.03839 0.01968 0.00000 26 3PY -0.00023 0.00713 0.01968 0.00102 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 28 4PX -0.00282 0.02999 0.02698 0.01853 0.00000 29 4PY -0.00094 0.01000 0.01853 -0.00244 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 31 4 Br 1S 0.00000 -0.00018 0.00195 0.00065 0.00000 32 2S 0.00039 -0.00805 0.00243 0.00081 0.00000 33 3PX -0.00068 0.02138 0.03839 0.01968 0.00000 34 3PY -0.00023 0.00713 0.01968 0.00102 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 36 4PX -0.00282 0.02999 0.02698 0.01853 0.00000 37 4PY -0.00094 0.01000 0.01853 -0.00244 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 6 7 8 9 10 6 3S 0.14324 7 3PX 0.00000 0.04144 8 3PY 0.00000 0.00000 0.04144 9 3PZ 0.00000 0.00000 0.00000 0.06403 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 0.00000 -0.00630 0.00000 0.00012 16 2S -0.02974 0.00000 -0.03623 0.00000 0.00017 17 3PX 0.00000 0.01778 0.00000 0.00000 0.00000 18 3PY 0.02685 0.00000 0.01433 0.00000 0.00134 19 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 20 4PX 0.00000 0.03521 0.00000 0.00000 0.00000 21 4PY 0.03453 0.00000 0.00802 0.00000 0.00022 22 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 23 3 Br 1S -0.00400 -0.00473 -0.00158 0.00000 0.00012 24 2S -0.02974 -0.02718 -0.00906 0.00000 0.00017 25 3PX 0.02013 0.00210 0.01309 0.00000 0.00101 26 3PY 0.00671 0.01309 0.00382 0.00000 0.00034 27 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 28 4PX 0.02590 -0.00030 0.01512 0.00000 0.00017 29 4PY 0.00863 0.01512 0.01330 0.00000 0.00006 30 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 31 4 Br 1S -0.00400 -0.00473 -0.00158 0.00000 0.00012 32 2S -0.02974 -0.02718 -0.00906 0.00000 0.00017 33 3PX 0.02013 0.00210 0.01309 0.00000 0.00101 34 3PY 0.00671 0.01309 0.00382 0.00000 0.00034 35 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 36 4PX 0.02590 -0.00030 0.01512 0.00000 0.00017 37 4PY 0.00863 0.01512 0.01330 0.00000 0.00006 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 0.00076 0.00000 0.16524 16 2S 0.00000 0.00000 0.00211 0.00000 0.32533 17 3PX 0.00000 0.00000 0.00000 0.00236 0.00000 18 3PY 0.00000 0.00000 0.00588 0.00000 0.00000 19 3PZ 0.00000 0.00219 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00000 0.00354 0.00000 21 4PY 0.00000 0.00000 0.00154 0.00000 0.00000 22 4PZ 0.00000 0.00326 0.00000 0.00000 0.00000 23 3 Br 1S 0.00000 0.00000 0.00019 0.00057 0.00000 24 2S 0.00000 0.00000 0.00053 0.00158 0.00000 25 3PX 0.00000 0.00000 0.00002 0.00498 0.00000 26 3PY 0.00000 0.00000 0.00322 0.00002 0.00000 27 3PZ 0.00164 0.00055 0.00000 0.00000 0.00000 28 4PX 0.00000 0.00000 0.00004 0.00200 0.00001 29 4PY 0.00000 0.00000 0.00300 0.00004 -0.00038 30 4PZ 0.00244 0.00081 0.00000 0.00000 0.00000 31 4 Br 1S 0.00000 0.00000 0.00019 0.00057 0.00000 32 2S 0.00000 0.00000 0.00053 0.00158 0.00000 33 3PX 0.00000 0.00000 0.00002 0.00498 0.00000 34 3PY 0.00000 0.00000 0.00322 0.00002 0.00000 35 3PZ 0.00164 0.00055 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00004 0.00200 0.00001 37 4PY 0.00000 0.00000 0.00300 0.00004 -0.00038 38 4PZ 0.00244 0.00081 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 1.24353 17 3PX 0.00000 0.62851 18 3PY 0.00000 0.00000 0.44117 19 3PZ 0.00000 0.00000 0.00000 0.57498 20 4PX 0.00000 0.38384 0.00000 0.00000 0.50990 21 4PY 0.00000 0.00000 0.20619 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 -0.00019 24 2S 0.00007 -0.00044 -0.00031 0.00000 -0.00317 25 3PX 0.00006 -0.00001 -0.00004 0.00000 -0.00043 26 3PY -0.00081 -0.00007 -0.00015 0.00000 -0.00282 27 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 28 4PX 0.00075 -0.00048 -0.00098 0.00000 -0.00115 29 4PY -0.00558 -0.00292 -0.00525 0.00000 -0.01277 30 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00019 32 2S 0.00007 -0.00044 -0.00031 0.00000 -0.00317 33 3PX 0.00006 -0.00001 -0.00004 0.00000 -0.00043 34 3PY -0.00081 -0.00007 -0.00015 0.00000 -0.00282 35 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4PX 0.00075 -0.00048 -0.00098 0.00000 -0.00115 37 4PY -0.00558 -0.00292 -0.00525 0.00000 -0.01277 38 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 21 22 23 24 25 21 4PY 0.21703 22 4PZ 0.00000 0.47251 23 3 Br 1S -0.00018 0.00000 0.16524 24 2S -0.00167 0.00000 0.32533 1.24353 25 3PX -0.00087 0.00000 0.00000 0.00000 0.48800 26 3PY -0.00551 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 28 4PX -0.00214 0.00000 0.00000 0.00000 0.25060 29 4PY -0.02082 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 -0.00614 0.00000 0.00000 0.00000 31 4 Br 1S -0.00018 0.00000 0.00000 0.00000 0.00000 32 2S -0.00167 0.00000 0.00000 0.00007 -0.00075 33 3PX -0.00087 0.00000 0.00000 -0.00075 -0.00028 34 3PY -0.00551 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 36 4PX -0.00214 0.00000 -0.00037 -0.00483 -0.00974 37 4PY -0.02082 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 -0.00614 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.58168 27 3PZ 0.00000 0.57498 28 4PX 0.00000 0.00000 0.29025 29 4PY 0.33943 0.00000 0.00000 0.43668 30 4PZ 0.00000 0.35329 0.00000 0.00000 0.47251 31 4 Br 1S 0.00000 0.00000 -0.00037 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00483 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.00974 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00011 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00086 36 4PX 0.00000 0.00000 -0.03811 0.00000 0.00000 37 4PY 0.00011 0.00000 0.00000 0.00123 0.00000 38 4PZ 0.00000 -0.00086 0.00000 0.00000 -0.00614 31 32 33 34 35 31 4 Br 1S 0.16524 32 2S 0.32533 1.24353 33 3PX 0.00000 0.00000 0.48800 34 3PY 0.00000 0.00000 0.00000 0.58168 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX 0.00000 0.00000 0.25060 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.33943 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.35329 36 37 38 36 4PX 0.29025 37 4PY 0.00000 0.43668 38 4PZ 0.00000 0.00000 0.47251 Gross orbital populations: 1 1 1 B 1S 1.99530 2 2S 0.62846 3 2PX 0.56729 4 2PY 0.56729 5 2PZ 0.25904 6 3S 0.36796 7 3PX 0.13368 8 3PY 0.13368 9 3PZ 0.26620 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 1.02666 18 3PY 0.78665 19 3PZ 0.95330 20 4PX 0.89282 21 4PY 0.50161 22 4PZ 0.86502 23 3 Br 1S 0.48283 24 2S 1.48973 25 3PX 0.84665 26 3PY 0.96666 27 3PZ 0.95330 28 4PX 0.59941 29 4PY 0.79502 30 4PZ 0.86502 31 4 Br 1S 0.48283 32 2S 1.48973 33 3PX 0.84665 34 3PY 0.96666 35 3PZ 0.95330 36 4PX 0.59941 37 4PY 0.79502 38 4PZ 0.86502 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922187 0.360660 0.360660 0.360660 2 Br 0.360660 6.790179 -0.076114 -0.076114 3 Br 0.360660 -0.076114 6.790179 -0.076114 4 Br 0.360660 -0.076114 -0.076114 6.790179 Mulliken charges: 1 1 B -0.004167 2 Br 0.001389 3 Br 0.001389 4 Br 0.001389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004167 2 Br 0.001389 3 Br 0.001389 4 Br 0.001389 APT charges: 1 1 B 1.291184 2 Br -0.430390 3 Br -0.430393 4 Br -0.430393 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291184 2 Br -0.430390 3 Br -0.430393 4 Br -0.430393 Electronic spatial extent (au): = 394.7451 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= -51.6439 YY= -51.6439 ZZ= -50.4072 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4122 YY= -0.4122 ZZ= 0.8245 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.0872 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.0872 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2253 YYYY= -549.2253 ZZZZ= -69.5388 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0751 XXZZ= -107.0213 YYZZ= -107.0213 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.195397117818D+01 E-N=-2.382212780344D+02 KE= 3.755913008657D+01 Symmetry A1 KE= 2.838742931643D+01 Symmetry A2 KE= 1.350852398513D+00 Symmetry B1 KE= 5.300649057070D+00 Symmetry B2 KE= 2.520199314556D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.898627 10.852059 2 (A1')--O -0.836729 0.520687 3 (E')--O -0.790547 0.492034 4 (E')--O -0.790547 0.492034 5 (A1')--O -0.507817 0.908212 6 (E')--O -0.423704 0.729909 7 (E')--O -0.423704 0.729909 8 (A2")--O -0.379273 0.584673 9 (E')--O -0.325460 0.690814 10 (E')--O -0.325460 0.690814 11 (E")--O -0.320512 0.675426 12 (E")--O -0.320512 0.675426 13 (A2')--O -0.296049 0.737568 14 (A2")--V -0.084634 0.943366 15 (A1')--V -0.009824 1.335212 16 (E')--V 0.071709 1.106128 17 (E')--V 0.071709 1.106128 18 (A2")--V 0.393682 1.420267 19 (E')--V 0.405016 1.540613 20 (E')--V 0.405016 1.540613 21 (A1')--V 0.444104 1.097975 22 (E')--V 0.453567 1.213788 23 (E')--V 0.453567 1.213788 24 (A1')--V 0.462893 1.433118 25 (E")--V 0.509854 1.179647 26 (E")--V 0.509854 1.179647 27 (A2")--V 0.517911 1.277380 28 (E')--V 0.523402 1.148121 29 (E')--V 0.523402 1.148121 30 (A2')--V 0.583226 1.215953 31 (E")--V 1.163858 2.140625 32 (E")--V 1.163858 2.140625 33 (A1')--V 1.339817 2.344031 34 (E')--V 1.358970 2.464257 35 (E')--V 1.358970 2.464257 36 (A1')--V 18.829903 4.274307 37 (E')--V 19.132634 4.329163 38 (E')--V 19.132634 4.329163 Total kinetic energy from orbitals= 3.755913008657D+01 Exact polarizability: 62.765 0.000 62.763 0.000 0.000 14.646 Approx polarizability: 92.063 0.000 92.063 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 Freq optimisation 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 -6.85670 2 B 1 S Val( 2S) 0.91452 -0.29277 3 B 1 S Ryd( 3S) 0.00341 0.69284 4 B 1 px Val( 2p) 0.78556 -0.06966 5 B 1 px Ryd( 3p) 0.01853 0.85372 6 B 1 py Val( 2p) 0.78556 -0.06966 7 B 1 py Ryd( 3p) 0.01853 0.85372 8 B 1 pz Val( 2p) 0.56574 -0.16381 9 B 1 pz Ryd( 3p) 0.00135 0.40781 10 B 1 dxy Ryd( 3d) 0.00403 1.31252 11 B 1 dxz Ryd( 3d) 0.00169 1.16252 12 B 1 dyz Ryd( 3d) 0.00169 1.16252 13 B 1 dx2y2 Ryd( 3d) 0.00403 1.31252 14 B 1 dz2 Ryd( 3d) 0.00156 1.31655 15 Br 2 S Val( 4S) 1.82607 -0.66764 16 Br 2 S Ryd( 5S) 0.00036 18.43318 17 Br 2 px Val( 4p) 1.93172 -0.30698 18 Br 2 px Ryd( 5p) 0.00079 0.59511 19 Br 2 py Val( 4p) 1.39424 -0.28323 20 Br 2 py Ryd( 5p) 0.00161 0.51922 21 Br 2 pz Val( 4p) 1.80926 -0.31082 22 Br 2 pz Ryd( 5p) 0.00058 0.50583 23 Br 3 S Val( 4S) 1.82607 -0.66764 24 Br 3 S Ryd( 5S) 0.00036 18.43318 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 0.57614 29 Br 3 pz Val( 4p) 1.80926 -0.31082 30 Br 3 pz Ryd( 5p) 0.00058 0.50583 31 Br 4 S Val( 4S) 1.82607 -0.66764 32 Br 4 S Ryd( 5S) 0.00036 18.43318 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 0.57614 37 Br 4 pz Val( 4p) 1.80926 -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 -0.10610 1.99990 3.05138 0.05483 5.10610 Br 2 0.03537 28.00000 6.96130 0.00333 34.96463 Br 3 0.03537 28.00000 6.96130 0.00333 34.96463 Br 4 0.03537 28.00000 6.96130 0.00333 34.96463 ======================================================================= * Total * 0.00000 85.99990 23.93528 0.06483 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 109.93517 ( 99.9411% of 110) Natural Rydberg Basis 0.06483 ( 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) 1.90 109.35258 0.64742 1 4 0 8 2 1 0.27 2(2) 1.90 109.35258 0.64742 1 4 0 8 2 1 0.27 3(1) 1.80 109.16247 0.83753 1 3 0 9 0 1 0.27 4(2) 1.80 109.16247 0.83753 1 3 0 9 0 1 0.27 5(1) 1.70 109.16247 0.83753 1 3 0 9 0 1 0.27 6(2) 1.70 109.16247 0.83753 1 3 0 9 0 1 0.27 7(1) 1.60 109.16247 0.83753 1 3 0 9 0 1 0.27 8(2) 1.60 109.16247 0.83753 1 3 0 9 0 1 0.27 9(1) 1.50 109.16247 0.83753 1 3 0 9 0 1 0.27 10(2) 1.50 109.16247 0.83753 1 3 0 9 0 1 0.27 11(1) 1.90 109.35258 0.64742 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 23.35269 ( 97.303% of 24) ================== ============================ Total Lewis 109.35258 ( 99.411% of 110) ----------------------------------------------------- Valence non-Lewis 0.58900 ( 0.535% of 110) Rydberg non-Lewis 0.05842 ( 0.053% of 110) ================== ============================ Total non-Lewis 0.64742 ( 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 0.0000 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%) 0.4597 0.0115 0.0000 0.0000 -0.8874 -0.0337 0.0000 0.0000 2. (1.99562) 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%) 0.4597 0.0115 0.7685 0.0292 0.4437 0.0169 0.0000 0.0000 3. (1.99959) BD ( 1) B 1 -Br 4 ( 11.70%) 0.3421* 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 0.0565 -0.0326 0.0000 0.0000 ( 88.30%) 0.9397*Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 4. (1.99562) BD ( 2) 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%) 0.4597 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. (1.98384) LP ( 1)Br 2 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 0.0000 0.0000 0.4598 0.0052 0.0000 0.0000 7. (1.93192) 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. (1.80947) 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 -0.3982 -0.0045 -0.2299 -0.0026 0.0000 0.0000 10. (1.93192) 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 11. (1.80947) 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 12. (1.98384) 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 13. (1.93192) 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 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 0.8642 -0.4989 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 0.5000 0.8660 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. (0.00037) 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 0.0000 -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. (0.00038) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 1.0000 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 0.0000 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%) 0.4597 0.0115 0.0000 0.0000 -0.8874 -0.0337 0.0000 0.0000 36. (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%) 0.4597 0.0115 0.7685 0.0292 0.4437 0.0169 0.0000 0.0000 37. (0.37456) BD*( 1) B 1 -Br 4 ( 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 0.0565 -0.0326 0.0000 0.0000 ( 11.70%) -0.3421*Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 38. (0.07148) BD*( 2) 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%) 0.4597 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 ======================================================================================== 3. BD ( 1) B 1 -Br 4 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 2)Br 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3)Br 2 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2)Br 3 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2)Br 4 -- -- 90.0 60.0 -- -- -- -- 37. BD*( 1) B 1 -Br 4 90.0 330.0 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 3. BD ( 1) B 1 -Br 4 / 37. BD*( 1) B 1 -Br 4 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 / 36. BD*( 1) B 1 -Br 3 1.02 0.80 0.026 6. LP ( 1)Br 2 / 38. BD*( 2) 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 / 36. BD*( 1) B 1 -Br 3 10.68 0.47 0.063 7. LP ( 2)Br 2 / 38. BD*( 2) 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 / 37. BD*( 1) B 1 -Br 4 33.91 0.19 0.075 9. LP ( 1)Br 3 / 14. RY*( 1) B 1 6.66 1.49 0.089 9. LP ( 1)Br 3 / 15. RY*( 2) B 1 2.22 1.49 0.051 9. LP ( 1)Br 3 / 17. RY*( 4) B 1 0.89 1.32 0.031 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*( 2) B 1 -Br 4 1.02 0.80 0.026 10. LP ( 2)Br 3 / 14. RY*( 1) B 1 1.14 1.17 0.033 10. LP ( 2)Br 3 / 15. RY*( 2) B 1 3.43 1.17 0.057 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*( 2) B 1 -Br 4 10.68 0.47 0.063 11. LP ( 3)Br 3 / 20. RY*( 7) B 1 0.72 1.47 0.031 11. LP ( 3)Br 3 / 37. BD*( 1) B 1 -Br 4 33.91 0.19 0.075 12. LP ( 1)Br 4 / 14. RY*( 1) B 1 6.66 1.49 0.089 12. LP ( 1)Br 4 / 15. RY*( 2) B 1 2.22 1.49 0.051 12. LP ( 1)Br 4 / 17. RY*( 4) B 1 0.89 1.32 0.031 12. LP ( 1)Br 4 / 32. RY*( 2)Br 4 2.40 7.01 0.116 12. LP ( 1)Br 4 / 34. RY*( 4)Br 4 2.42 13.19 0.160 12. LP ( 1)Br 4 / 35. BD*( 1) B 1 -Br 2 1.02 0.80 0.026 12. LP ( 1)Br 4 / 36. BD*( 1) B 1 -Br 3 1.02 0.80 0.026 13. LP ( 2)Br 4 / 14. RY*( 1) B 1 1.14 1.17 0.033 13. LP ( 2)Br 4 / 15. RY*( 2) B 1 3.43 1.17 0.057 13. LP ( 2)Br 4 / 24. RY*( 2)Br 2 1.48 6.69 0.090 13. LP ( 2)Br 4 / 26. RY*( 4)Br 2 1.24 12.86 0.115 13. LP ( 2)Br 4 / 28. RY*( 2)Br 3 1.48 6.69 0.090 13. LP ( 2)Br 4 / 30. RY*( 4)Br 3 1.24 12.86 0.115 13. LP ( 2)Br 4 / 35. BD*( 1) B 1 -Br 2 10.68 0.47 0.063 13. LP ( 2)Br 4 / 36. BD*( 1) B 1 -Br 3 10.68 0.47 0.063 37. BD*( 1) B 1 -Br 4 / 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 -0.62135 2. BD ( 1) B 1 -Br 3 1.99562 -0.62135 3. BD ( 1) B 1 -Br 4 1.99959 -0.34448 37(g) 4. BD ( 2) B 1 -Br 4 1.99562 -0.62135 5. CR ( 1) B 1 1.99990 -6.85667 6. LP ( 1)Br 2 1.98384 -0.63024 15(v),26(g),24(g),36(v) 38(v),17(v),19(v) 7. LP ( 2)Br 2 1.93192 -0.30691 36(v),38(v),14(v),28(r) 32(r),30(r),34(r) 8. LP ( 3)Br 2 1.80947 -0.31109 37(v),20(v) 9. LP ( 1)Br 3 1.98384 -0.63024 14(v),30(g),28(g),15(v) 35(v),38(v),17(v) 10. LP ( 2)Br 3 1.93192 -0.30691 35(v),38(v),15(v),24(r) 32(r),26(r),34(r),14(v) 11. LP ( 3)Br 3 1.80947 -0.31109 37(v),20(v) 12. LP ( 1)Br 4 1.98384 -0.63024 14(v),34(g),32(g),15(v) 35(v),36(v),17(v) 13. LP ( 2)Br 4 1.93192 -0.30691 35(v),36(v),15(v),24(r) 28(r),26(r),30(r),14(v) 14. RY*( 1) B 1 0.02019 0.86450 15. RY*( 2) B 1 0.02019 0.86450 16. RY*( 3) B 1 0.00410 1.15687 17. RY*( 4) B 1 0.00344 0.68827 18. RY*( 5) B 1 0.00207 1.31415 19. RY*( 6) B 1 0.00207 1.31415 20. RY*( 7) B 1 0.00169 1.16252 21. RY*( 8) B 1 0.00000 0.40764 22. RY*( 9) B 1 0.00001 1.32035 23. RY*( 1)Br 2 0.00059 0.59504 24. RY*( 2)Br 2 0.00056 6.37913 25. RY*( 3)Br 2 0.00037 0.50610 26. RY*( 4)Br 2 0.00003 12.55665 27. RY*( 1)Br 3 0.00059 0.59504 28. RY*( 2)Br 3 0.00056 6.37913 29. RY*( 3)Br 3 0.00037 0.50610 30. RY*( 4)Br 3 0.00003 12.55665 31. RY*( 1)Br 4 0.00059 0.59504 32. RY*( 2)Br 4 0.00056 6.37913 33. RY*( 3)Br 4 0.00038 0.50606 34. RY*( 4)Br 4 0.00003 12.55665 35. BD*( 1) B 1 -Br 2 0.07148 0.16528 36. BD*( 1) B 1 -Br 3 0.07148 0.16528 37. BD*( 1) B 1 -Br 4 0.37456 -0.12456 16(g) 38. BD*( 2) B 1 -Br 4 0.07148 0.16528 ------------------------------- Total Lewis 109.35258 ( 99.4114%) Valence non-Lewis 0.58900 ( 0.5355%) Rydberg non-Lewis 0.05842 ( 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 --- -0.0152 -0.0064 -0.0046 2.1795 2.1796 4.7211 Low frequencies --- 155.9666 155.9686 267.7253 Diagonal vibrational polarizability: 14.8672913 14.8669511 0.6891906 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 -- 155.9666 155.9686 267.7253 Red. masses -- 68.4409 68.4422 78.9183 Frc consts -- 0.9809 0.9810 3.3328 IR Inten -- 0.0844 0.0844 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 -- 377.6209 762.9047 762.9421 Red. masses -- 11.4470 11.7069 11.7069 Frc consts -- 0.9617 4.0145 4.0149 IR Inten -- 3.6519 319.5236 319.5489 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 -- 1581.053701581.053703162.10740 X -0.64018 0.76822 0.00000 Y 0.76822 0.64018 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): 1.14148 1.14148 0.57074 Zero-point vibrational energy 14852.4 (Joules/Mol) 3.54981 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.40 224.40 385.20 543.31 1097.65 (Kelvin) 1097.70 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= -0.025218 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= -64.461671 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.733 14.431 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 8.335 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 0.397770D+12 11.599632 26.709139 Total V=0 0.159095D+15 14.201658 32.700525 Vib (Bot) 0.154699D-01 -1.810512 -4.168857 Vib (Bot) 1 0.129780D+01 0.113207 0.260670 Vib (Bot) 2 0.129778D+01 0.113202 0.260656 Vib (Bot) 3 0.722699D+00 -0.141042 -0.324762 Vib (Bot) 4 0.479597D+00 -0.319124 -0.734810 Vib (V=0) 0.618748D+01 0.791514 1.822529 Vib (V=0) 1 0.189078D+01 0.276642 0.636992 Vib (V=0) 2 0.189077D+01 0.276638 0.636983 Vib (V=0) 3 0.137880D+01 0.139502 0.321216 Vib (V=0) 4 0.119283D+01 0.076578 0.176328 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.167737D+06 5.224630 12.030155 ***** 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 0.000000000 0.000005014 0.000000000 3 35 -0.000004342 -0.000002507 0.000000000 4 35 0.000004342 -0.000002507 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005014 RMS 0.000002507 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 0.22595 Y1 0.00000 0.22597 Z1 0.00000 0.00000 0.05677 X2 -0.01947 0.00000 0.00000 0.02654 Y2 0.00000 -0.13117 0.00000 0.00000 0.17233 Z2 0.00000 0.00000 -0.01892 0.00000 0.00000 X3 -0.10324 -0.04836 0.00000 -0.00353 -0.01222 Y3 -0.04836 -0.04740 0.00000 -0.01732 -0.02058 Z3 0.00000 0.00000 -0.01892 0.00000 0.00000 X4 -0.10324 0.04836 0.00000 -0.00353 0.01222 Y4 0.04836 -0.04740 0.00000 0.01732 -0.02058 Z4 0.00000 0.00000 -0.01892 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00632 X3 0.00000 0.13588 Y3 0.00000 0.06313 0.06298 Z3 0.00630 0.00000 0.00000 0.00632 X4 0.00000 -0.02911 0.00255 0.00000 0.13588 Y4 0.00000 -0.00255 0.00500 0.00000 -0.06313 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 0.07533 0.21407 0.35232 Eigenvalues --- 0.35234 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 4.47D-10 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-15 for atom 2. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.65459 0.00001 0.00000 0.00002 0.00002 3.65461 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.16497 0.00000 0.00000 -0.00002 -0.00002 -3.16499 Y3 -1.82730 0.00000 0.00000 -0.00001 -0.00001 -1.82731 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.16497 0.00000 0.00000 0.00002 0.00002 3.16499 Y4 -1.82730 0.00000 0.00000 -0.00001 -0.00001 -1.82731 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.761603D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-11\Freq\RB3LYP\Gen\B1Br3\SCAN-USER-1\15-May-2018\0\ \# freq rb3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=rea d\\BBr3 Freq optimisation\\0,1\B,0.,0.,0.\Br,0.0000000225,1.933926,0.\ Br,-1.6748290563,-0.9669629805,0.\Br,1.6748290338,-0.9669630195,0.\\Ve rsion=ES64L-G09RevD.01\State=1-A1'\HF=-64.436453\RMSD=4.982e-09\RMSF=2 .507e-06\ZeroPoint=0.005657\Thermal=0.010729\Dipole=0.,0.,0.\DipoleDer iv=1.8374803,0.,0.,0.,1.8375562,0.,0.,0.,0.1985151,-0.1863802,0.,0.,0. ,-1.0386167,0.,0.,0.,-0.0661726,-0.8255538,-0.3690323,0.,-0.3690265,-0 .3994546,0.,0.,0.,-0.0661719,-0.8255538,0.3690323,0.,0.3690265,-0.3994 546,0.,0.,0.,-0.0661719\Polar=62.7648037,0.,62.762757,0.,0.,14.6459401 \PG=D03H [O(B1),3C2(Br1)]\NImag=0\\0.22594685,0.,0.22597088,0.,0.,0.05 677069,-0.01947457,0.,0.,0.02653663,0.,-0.13116531,0.,0.,0.17232684,0. ,0.,-0.01892328,0.,0.,0.00631722,-0.10323939,-0.04836454,0.,-0.0035297 2,-0.01221517,0.,0.13587929,-0.04836168,-0.04740002,0.,-0.01732038,-0. 02058207,0.,0.06312901,0.06298418,0.,0.,-0.01892349,0.,0.,0.00630303,0 .,0.,0.00631722,-0.10323938,0.04836454,0.,-0.00352972,0.01221517,0.,-0 .02910825,0.00255261,0.,0.13587928,0.04836168,-0.04740002,0.,0.0173203 8,-0.02058207,0.,-0.00255260,0.00499646,0.,-0.06312902,0.06298418,0.,0 .,-0.01892349,0.,0.,0.00630303,0.,0.,0.00630303,0.,0.,0.00631722\\0.,0 .,0.,0.,-0.00000501,0.,0.00000434,0.00000251,0.,-0.00000434,0.00000251 ,0.\\\@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 28.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Tue May 15 14:53:44 2018.