Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047191/Gau-20785.inp" -scrdir="/home/scan-user-1/run/10047191/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20789. 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.1674427.cx1/rwf ------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity 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=8,25=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; ------- opt_Br3 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00004 0. Br 1.8828 -0.44194 0. Br -1.32406 -1.40959 0. Br -0.55873 1.85153 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 0.000042 0.000000 2 35 0 1.882796 -0.441939 0.000000 3 35 0 -1.324062 -1.409593 0.000000 4 35 0 -0.558734 1.851526 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933977 0.000000 3 Br 1.933963 3.349671 0.000000 4 Br 1.933954 3.349784 3.349720 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 0.000042 0.000000 2 35 0 1.882796 -0.441939 0.000000 3 35 0 -1.324062 -1.409593 0.000000 4 35 0 -0.558734 1.851526 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414792 1.1413900 0.5707173 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 ====================================================================================================== 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 51.9529378127 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) = -64.4364480710 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 5.04D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.17D-15 6.67D-09 XBig12= 5.77D+00 5.81D-01. 12 vectors produced by pass 2 Test12= 2.17D-15 6.67D-09 XBig12= 4.47D-02 1.01D-01. 12 vectors produced by pass 3 Test12= 2.17D-15 6.67D-09 XBig12= 7.82D-05 3.06D-03. 12 vectors produced by pass 4 Test12= 2.17D-15 6.67D-09 XBig12= 1.45D-07 1.53D-04. 7 vectors produced by pass 5 Test12= 2.17D-15 6.67D-09 XBig12= 4.65D-10 8.41D-06. 3 vectors produced by pass 6 Test12= 2.17D-15 6.67D-09 XBig12= 6.57D-13 1.95D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 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 -- -0.42370 -0.42370 -0.37927 -0.32546 -0.32546 Alpha occ. eigenvalues -- -0.32051 -0.32051 -0.29605 Alpha virt. eigenvalues -- -0.08464 -0.00984 0.07169 0.07170 0.39368 Alpha virt. eigenvalues -- 0.40500 0.40501 0.44410 0.45355 0.45356 Alpha virt. eigenvalues -- 0.46289 0.50985 0.50985 0.51791 0.52340 Alpha virt. eigenvalues -- 0.52343 0.58323 1.16386 1.16386 1.33980 Alpha virt. eigenvalues -- 1.35895 1.35896 18.82986 19.13250 19.13256 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 -0.10358 0.00000 0.00000 -0.15774 2 2S 0.03530 0.19393 0.00000 0.00000 0.33060 3 2PX 0.00000 -0.00001 -0.07090 -0.12560 0.00000 4 2PY 0.00000 0.00000 0.12561 -0.07090 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01734 0.07863 0.00000 0.00000 0.25525 7 3PX 0.00000 0.00000 0.00146 0.00258 0.00001 8 3PY 0.00000 0.00000 -0.00259 0.00145 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 -0.01849 -0.00707 0.00000 14 4D-2 0.00000 0.00000 -0.00707 0.01849 0.00000 15 2 Br 1S -0.00013 0.14149 -0.15279 -0.16586 -0.08656 16 2S 0.00203 0.36238 -0.40473 -0.43934 -0.27755 17 3PX 0.00062 -0.06449 0.04267 0.04265 -0.20737 18 3PY -0.00014 0.01514 -0.00179 -0.01759 0.04868 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PX -0.00108 -0.02237 0.01934 0.01765 -0.11565 21 4PY 0.00025 0.00525 0.00294 -0.01103 0.02715 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 Br 1S -0.00013 0.14149 -0.06724 0.21525 -0.08656 24 2S 0.00203 0.36240 -0.17812 0.57017 -0.27755 25 3PX -0.00043 0.04536 -0.02022 0.03809 0.14583 26 3PY -0.00046 0.04829 -0.00634 0.04530 0.15526 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PX 0.00076 0.01573 -0.01236 0.01536 0.08133 29 4PY 0.00081 0.01675 0.00065 0.02066 0.08659 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4 Br 1S -0.00013 0.14149 0.22003 -0.04939 -0.08656 32 2S 0.00203 0.36240 0.58284 -0.13084 -0.27756 33 3PX -0.00018 0.01914 0.01517 -0.01409 0.06154 34 3PY 0.00061 -0.06342 -0.05853 0.00991 -0.20393 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00032 0.00664 0.00547 -0.01094 0.03432 37 4PY -0.00107 -0.02200 -0.02565 0.00283 -0.11373 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O 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 -0.00001 0.00000 3 2PX 0.18425 0.29608 0.00000 0.03565 -0.09372 4 2PY -0.29609 0.18425 0.00000 -0.09372 -0.03565 5 2PZ 0.00000 0.00000 0.25073 0.00000 0.00000 6 3S 0.00000 0.00001 0.00000 0.00002 0.00000 7 3PX 0.06450 0.10367 0.00000 -0.02710 0.07127 8 3PY -0.10364 0.06450 0.00000 0.07128 0.02710 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 0.01350 0.00451 0.00000 0.03664 -0.02077 14 4D-2 0.00451 -0.01350 0.00000 0.02077 0.03664 15 2 Br 1S -0.04620 -0.04603 0.00000 0.00080 -0.00119 16 2S -0.16686 -0.16626 0.00000 0.01848 -0.02738 17 3PX -0.26513 -0.21106 0.00000 -0.04083 0.22795 18 3PY -0.05714 0.16936 0.00000 0.35874 0.18230 19 3PZ 0.00000 0.00000 0.27206 0.00000 0.00000 20 4PX -0.17730 -0.13944 0.00000 -0.03835 0.20966 21 4PY -0.04205 0.11671 0.00000 0.32770 0.16603 22 4PZ 0.00000 0.00000 0.21560 0.00000 0.00000 23 3 Br 1S -0.01677 0.06302 0.00000 0.00063 0.00129 24 2S -0.06056 0.22763 0.00000 0.01447 0.02970 25 3PX 0.17688 -0.19802 0.00000 -0.20359 0.26476 26 3PY -0.04411 -0.27266 0.00000 0.32187 0.01961 27 3PZ 0.00000 0.00000 0.27207 0.00000 0.00000 28 4PX 0.12180 -0.13062 0.00000 -0.18523 0.24288 29 4PY -0.03323 -0.18239 0.00000 0.29442 0.01920 30 4PZ 0.00000 0.00000 0.21560 0.00000 0.00000 31 4 Br 1S 0.06296 -0.01699 0.00000 -0.00143 -0.00010 32 2S 0.22741 -0.06137 0.00000 -0.03296 -0.00232 33 3PX -0.05542 0.17823 0.00000 -0.09035 0.38729 34 3PY 0.33215 -0.04035 0.00000 0.19937 0.13287 35 3PZ 0.00000 0.00000 0.27207 0.00000 0.00000 36 4PX -0.03539 0.12399 0.00000 -0.08303 0.35346 37 4PY 0.22138 -0.02520 0.00000 0.18387 0.12141 38 4PZ 0.00000 0.00000 0.21560 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.32051 -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 0.30215 3 2PX 0.00000 0.00000 -0.00001 0.00000 0.00003 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.55865 0.00000 6 3S 0.00000 0.00000 0.00001 0.00000 1.61413 7 3PX 0.00000 0.00000 0.00003 0.00000 0.00005 8 3PY 0.00000 0.00000 0.00001 0.00000 0.00003 9 3PZ 0.00000 0.00000 0.00000 0.63164 0.00000 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.01031 11 4D+1 -0.01528 -0.02519 0.00000 0.00000 0.00000 12 4D-1 0.02520 -0.01528 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 -0.00002 0.00000 -0.42173 17 3PX 0.00000 0.00000 0.07878 0.00000 0.22898 18 3PY 0.00000 0.00000 0.33552 0.00000 -0.05377 19 3PZ -0.32355 -0.32982 0.00000 -0.18638 0.00000 20 4PX 0.00000 0.00000 0.07278 0.00000 0.56303 21 4PY 0.00000 0.00000 0.30994 0.00000 -0.13219 22 4PZ -0.30507 -0.31098 0.00000 -0.30142 0.00000 23 3 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.07764 24 2S 0.00000 0.00000 0.00001 0.00000 -0.42167 25 3PX 0.00000 0.00000 0.25124 0.00000 -0.16101 26 3PY 0.00000 0.00000 -0.23598 0.00000 -0.17143 27 3PZ -0.12386 0.44512 0.00000 -0.18638 0.00000 28 4PX 0.00000 0.00000 0.23209 0.00000 -0.39591 29 4PY 0.00000 0.00000 -0.21798 0.00000 -0.42149 30 4PZ -0.11678 0.41968 0.00000 -0.30143 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.07765 32 2S 0.00000 0.00000 0.00000 0.00000 -0.42173 33 3PX 0.00000 0.00000 -0.32995 0.00000 -0.06796 34 3PY 0.00000 0.00000 -0.09958 0.00000 0.22517 35 3PZ 0.44741 -0.11529 0.00000 -0.18638 0.00000 36 4PX 0.00000 0.00000 -0.30479 0.00000 -0.16711 37 4PY 0.00000 0.00000 -0.09199 0.00000 0.55367 38 4PZ 0.42184 -0.10871 0.00000 -0.30143 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.07169 0.07170 0.39368 0.40500 0.40501 1 1 B 1S 0.00001 0.00000 0.00000 0.00000 0.00000 2 2S -0.00004 -0.00003 0.00000 -0.00033 -0.00031 3 2PX 0.55815 -0.24409 0.00000 -0.88685 0.60914 4 2PY 0.24407 0.55817 0.00000 -0.60912 -0.88684 5 2PZ 0.00000 0.00000 -1.00148 0.00000 0.00000 6 3S -0.00011 0.00000 0.00000 0.00031 0.00023 7 3PX 1.18440 -0.51791 0.00000 1.73414 -1.19119 8 3PY 0.51791 1.18443 0.00000 1.19103 1.73429 9 3PZ 0.00000 0.00000 1.06684 0.00000 0.00000 10 4D 0 0.00000 0.00000 0.00000 0.00003 0.00004 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 -0.00834 0.01654 0.00000 -0.00986 0.03455 14 4D-2 0.01654 0.00834 0.00000 0.03459 0.00984 15 2 Br 1S -0.09555 0.07156 0.00000 -0.04299 0.04724 16 2S -0.65693 0.49199 0.00000 -0.58694 0.64488 17 3PX 0.12944 -0.12263 0.00000 -0.20662 0.11272 18 3PY -0.08585 -0.04525 0.00000 -0.20831 -0.26000 19 3PZ 0.00000 0.00000 -0.35748 0.00000 0.00000 20 4PX 0.65326 -0.58727 0.00000 0.40333 -0.47775 21 4PY -0.36466 -0.14432 0.00000 -0.17089 0.04258 22 4PZ 0.00000 0.00000 0.13706 0.00000 0.00000 23 3 Br 1S 0.10976 0.04698 0.00000 0.06238 0.01361 24 2S 0.75457 0.32300 0.00000 0.85182 0.18588 25 3PX 0.08869 0.10935 0.00000 -0.20527 0.20715 26 3PY 0.14619 -0.00449 0.00000 -0.11335 -0.26157 27 3PZ 0.00000 0.00000 -0.35744 0.00000 0.00000 28 4PX 0.46724 0.47212 0.00000 0.41352 0.16537 29 4PY 0.69471 0.04178 0.00000 0.47158 0.03254 30 4PZ 0.00000 0.00000 0.13702 0.00000 0.00000 31 4 Br 1S -0.01419 -0.11854 0.00000 -0.01941 -0.06085 32 2S -0.09753 -0.81497 0.00000 -0.26499 -0.83084 33 3PX -0.09184 -0.04194 0.00000 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7 3PX 0.00000 0.00000 0.04304 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 0.00246 0.00014 0.00000 16 2S 0.00039 -0.00805 0.00307 0.00017 0.00000 17 3PX -0.00086 0.02701 0.06764 0.00519 0.00000 18 3PY -0.00005 0.00149 0.00519 0.00073 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 20 4PX -0.00356 0.03789 0.05225 0.00489 0.00000 21 4PY -0.00020 0.00209 0.00489 -0.00044 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 23 3 Br 1S 0.00000 -0.00018 0.00122 0.00138 0.00000 24 2S 0.00039 -0.00805 0.00152 0.00172 0.00000 25 3PX -0.00042 0.01336 0.01091 0.02613 0.00000 26 3PY -0.00048 0.01514 0.02613 0.01558 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 28 4PX -0.00176 0.01874 0.00435 0.02460 0.00000 29 4PY -0.00200 0.02124 0.02460 0.00803 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 31 4 Br 1S 0.00000 -0.00018 0.00022 0.00238 0.00000 32 2S 0.00039 -0.00805 0.00027 0.00297 0.00000 33 3PX -0.00008 0.00238 0.00023 0.00803 0.00000 34 3PY -0.00083 0.02612 0.00803 0.06248 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 36 4PX -0.00031 0.00334 -0.00127 0.00756 0.00000 37 4PY -0.00344 0.03664 0.00756 0.04774 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 6 7 8 9 10 6 3S 0.14327 7 3PX 0.00000 0.04146 8 3PY 0.00000 0.00000 0.04145 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 -0.00399 -0.00597 -0.00033 0.00000 0.00012 16 2S -0.02974 -0.03434 -0.00189 0.00000 0.00017 17 3PX 0.02545 0.01106 0.00346 0.00000 0.00127 18 3PY 0.00140 0.00346 0.01414 0.00000 0.00007 19 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 20 4PX 0.03273 0.00545 0.00399 0.00000 0.00021 21 4PY 0.00181 0.00400 0.02981 0.00000 0.00001 22 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 23 3 Br 1S -0.00399 -0.00295 -0.00335 0.00000 0.00012 24 2S -0.02974 -0.01698 -0.01925 0.00000 0.00017 25 3PX 0.01258 -0.00123 0.01739 0.00000 0.00063 26 3PY 0.01426 0.01739 -0.00144 0.00000 0.00071 27 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 28 4PX 0.01618 0.00239 0.02008 0.00000 0.00011 29 4PY 0.01835 0.02008 0.00069 0.00000 0.00012 30 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 31 4 Br 1S -0.00400 -0.00053 -0.00578 0.00000 0.00012 32 2S -0.02974 -0.00302 -0.03321 0.00000 0.00017 33 3PX 0.00224 0.01215 0.00534 0.00000 0.00011 34 3PY 0.02461 0.00534 0.00928 0.00000 0.00123 35 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 36 4PX 0.00288 0.02677 0.00616 0.00000 0.00002 37 4PY 0.03165 0.00617 0.00412 0.00000 0.00021 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 0.00061 0.00015 0.16524 16 2S 0.00000 0.00000 0.00169 0.00042 0.32533 17 3PX 0.00000 0.00000 0.00378 0.00192 0.00000 18 3PY 0.00000 0.00000 0.00141 0.00114 0.00000 19 3PZ 0.00207 0.00011 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00078 0.00087 0.00000 21 4PY 0.00000 0.00000 0.00116 0.00227 0.00000 22 4PZ 0.00309 0.00017 0.00000 0.00000 0.00000 23 3 Br 1S 0.00000 0.00000 0.00000 0.00076 0.00000 24 2S 0.00000 0.00000 0.00001 0.00210 0.00000 25 3PX 0.00000 0.00000 0.00151 0.00250 0.00000 26 3PY 0.00000 0.00000 0.00086 0.00337 0.00000 27 3PZ 0.00102 0.00116 0.00000 0.00000 0.00000 28 4PX 0.00000 0.00000 0.00203 0.00058 -0.00040 29 4PY 0.00000 0.00000 0.00150 0.00097 0.00003 30 4PZ 0.00153 0.00173 0.00000 0.00000 0.00000 31 4 Br 1S 0.00000 0.00000 0.00053 0.00023 0.00000 32 2S 0.00000 0.00000 0.00146 0.00064 0.00000 33 3PX 0.00000 0.00000 0.00204 0.00062 0.00000 34 3PY 0.00000 0.00000 0.00277 0.00282 0.00000 35 3PZ 0.00018 0.00200 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00170 0.00167 -0.00031 37 4PY 0.00000 0.00000 0.00045 0.00126 -0.00006 38 4PZ 0.00027 0.00299 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 1.24352 17 3PX 0.00000 0.45095 18 3PY 0.00000 0.00000 0.61872 19 3PZ 0.00000 0.00000 0.00000 0.57498 20 4PX 0.00000 0.21547 0.00000 0.00000 0.23233 21 4PY 0.00000 0.00000 0.37455 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 -0.00028 24 2S 0.00007 -0.00053 -0.00022 0.00000 -0.00318 25 3PX -0.00085 -0.00023 -0.00003 0.00000 -0.00825 26 3PY 0.00010 -0.00001 0.00000 0.00000 -0.00010 27 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 28 4PX -0.00568 -0.00804 -0.00145 0.00000 -0.03178 29 4PY 0.00085 -0.00021 0.00007 0.00000 0.00035 30 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00008 32 2S 0.00007 -0.00011 -0.00064 0.00000 -0.00031 33 3PX -0.00069 -0.00007 -0.00009 0.00000 -0.00270 34 3PY -0.00006 -0.00005 -0.00006 0.00000 -0.00139 35 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4PX -0.00482 -0.00250 -0.00365 0.00000 -0.00976 37 4PY -0.00001 -0.00141 -0.00207 0.00000 -0.00378 38 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 21 22 23 24 25 21 4PY 0.49459 22 4PZ 0.00000 0.47252 23 3 Br 1S -0.00009 0.00000 0.16524 24 2S -0.00165 0.00000 0.32533 1.24352 25 3PX -0.00134 0.00000 0.00000 0.00000 0.54070 26 3PY 0.00006 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 28 4PX -0.00644 0.00000 0.00000 0.00000 0.30057 29 4PY 0.00099 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 31 4 Br 1S -0.00029 0.00000 0.00000 0.00000 0.00000 32 2S -0.00452 0.00000 0.00000 0.00007 0.00009 33 3PX -0.00363 0.00000 0.00000 -0.00017 0.00000 34 3PY -0.00190 0.00000 0.00000 -0.00058 -0.00001 35 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 36 4PX -0.01603 0.00000 -0.00007 -0.00126 0.00009 37 4PY -0.00731 0.00000 -0.00030 -0.00358 0.00005 38 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.52898 27 3PZ 0.00000 0.57498 28 4PX 0.00000 0.00000 0.37263 29 4PY 0.28946 0.00000 0.00000 0.35429 30 4PZ 0.00000 0.35329 0.00000 0.00000 0.47251 31 4 Br 1S 0.00000 0.00000 0.00003 -0.00040 0.00000 32 2S -0.00084 0.00000 0.00075 -0.00559 0.00000 33 3PX -0.00002 0.00000 0.00010 -0.00105 0.00000 34 3PY -0.00025 0.00000 -0.00005 -0.00864 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00086 36 4PX -0.00095 0.00000 0.00114 -0.00470 0.00000 37 4PY -0.00881 0.00000 0.00076 -0.03408 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 1.24353 33 3PX 0.00000 0.00000 0.61289 34 3PY 0.00000 0.00000 0.00000 0.45680 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX 0.00000 0.00000 0.36901 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.22102 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.35329 36 37 38 36 4PX 0.48544 37 4PY 0.00000 0.24148 38 4PZ 0.00000 0.00000 0.47251 Gross orbital populations: 1 1 1 B 1S 1.99530 2 2S 0.62844 3 2PX 0.56725 4 2PY 0.56727 5 2PZ 0.25902 6 3S 0.36801 7 3PX 0.13373 8 3PY 0.13369 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 1.48972 17 3PX 0.79918 18 3PY 1.01411 19 3PZ 0.95330 20 4PX 0.52205 21 4PY 0.87239 22 4PZ 0.86503 23 3 Br 1S 0.48283 24 2S 1.48972 25 3PX 0.91416 26 3PY 0.89915 27 3PZ 0.95330 28 4PX 0.70945 29 4PY 0.68497 30 4PZ 0.86503 31 4 Br 1S 0.48283 32 2S 1.48973 33 3PX 1.00663 34 3PY 0.80667 35 3PZ 0.95330 36 4PX 0.86015 37 4PY 0.53426 38 4PZ 0.86502 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922218 0.360661 0.360662 0.360635 2 Br 0.360661 6.790158 -0.076116 -0.076094 3 Br 0.360662 -0.076116 6.790168 -0.076105 4 Br 0.360635 -0.076094 -0.076105 6.790170 Mulliken charges: 1 1 B -0.004176 2 Br 0.001391 3 Br 0.001392 4 Br 0.001394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004176 2 Br 0.001391 3 Br 0.001392 4 Br 0.001394 APT charges: 1 1 B 1.291240 2 Br -0.430410 3 Br -0.430397 4 Br -0.430433 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291240 2 Br -0.430410 3 Br -0.430397 4 Br -0.430433 Electronic spatial extent (au): = 394.7564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6440 YY= -51.6436 ZZ= -50.4074 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4123 YY= -0.4119 ZZ= 0.8242 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1483 YYY= 2.6063 ZZZ= 0.0000 XYY= -3.1486 XXY= -2.6072 XXZ= 0.0000 XZZ= -0.0002 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2388 YYYY= -549.2483 ZZZZ= -69.5394 XXXY= 0.0060 XXXZ= 0.0000 YYYX= 0.0077 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0800 XXZZ= -107.0241 YYZZ= -107.0260 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0028 N-N= 5.195293781267D+01 E-N=-2.382191340501D+02 KE= 3.755900502488D+01 Symmetry A' KE= 3.368796307916D+01 Symmetry A" KE= 3.871041945726D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.898639 10.852062 2 O -0.836721 0.520674 3 O -0.790546 0.492027 4 O -0.790541 0.492028 5 O -0.507817 0.908207 6 O -0.423703 0.729903 7 O -0.423700 0.729894 8 O -0.379267 0.584673 9 O -0.325462 0.690805 10 O -0.325457 0.690816 11 O -0.320513 0.675423 12 O -0.320511 0.675425 13 O -0.296050 0.737566 14 V -0.084640 0.943357 15 V -0.009843 1.335214 16 V 0.071687 1.106114 17 V 0.071700 1.106137 18 V 0.393679 1.420288 19 V 0.404996 1.540579 20 V 0.405011 1.540625 21 V 0.444100 1.097974 22 V 0.453555 1.213792 23 V 0.453562 1.213758 24 V 0.462893 1.433103 25 V 0.509851 1.179648 26 V 0.509852 1.179649 27 V 0.517908 1.277362 28 V 0.523404 1.148137 29 V 0.523430 1.148145 30 V 0.583232 1.215952 31 V 1.163860 2.140622 32 V 1.163865 2.140618 33 V 1.339796 2.344011 34 V 1.358945 2.464216 35 V 1.358958 2.464240 36 V 18.829861 4.274307 37 V 19.132505 4.329154 38 V 19.132563 4.329151 Total kinetic energy from orbitals= 3.755900502488D+01 Exact polarizability: 62.767 -0.004 62.770 0.000 0.000 14.644 Approx polarizability: 92.066 -0.004 92.069 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: opt_Br3 Storage needed: 4538 in NPA, 5920 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99990 -6.85672 2 B 1 S Val( 2S) 0.91455 -0.29279 3 B 1 S Ryd( 3S) 0.00341 0.69281 4 B 1 px Val( 2p) 0.78554 -0.06968 5 B 1 px Ryd( 3p) 0.01853 0.85363 6 B 1 py Val( 2p) 0.78555 -0.06966 7 B 1 py Ryd( 3p) 0.01853 0.85369 8 B 1 pz Val( 2p) 0.56571 -0.16381 9 B 1 pz Ryd( 3p) 0.00135 0.40781 10 B 1 dxy Ryd( 3d) 0.00403 1.31251 11 B 1 dxz Ryd( 3d) 0.00169 1.16253 12 B 1 dyz Ryd( 3d) 0.00169 1.16253 13 B 1 dx2y2 Ryd( 3d) 0.00403 1.31249 14 B 1 dz2 Ryd( 3d) 0.00156 1.31654 15 Br 2 S Val( 4S) 1.82609 -0.66766 16 Br 2 S Ryd( 5S) 0.00036 18.43317 17 Br 2 px Val( 4p) 1.42231 -0.28447 18 Br 2 px Ryd( 5p) 0.00156 0.52318 19 Br 2 py Val( 4p) 1.90364 -0.30574 20 Br 2 py Ryd( 5p) 0.00084 0.59114 21 Br 2 pz Val( 4p) 1.80928 -0.31082 22 Br 2 pz Ryd( 5p) 0.00058 0.50583 23 Br 3 S Val( 4S) 1.82608 -0.66765 24 Br 3 S Ryd( 5S) 0.00036 18.43318 25 Br 3 px Val( 4p) 1.67980 -0.29585 26 Br 3 px Ryd( 5p) 0.00117 0.55954 27 Br 3 py Val( 4p) 1.64616 -0.29436 28 Br 3 py Ryd( 5p) 0.00122 0.55479 29 Br 3 pz Val( 4p) 1.80927 -0.31082 30 Br 3 pz Ryd( 5p) 0.00058 0.50583 31 Br 4 S Val( 4S) 1.82608 -0.66765 32 Br 4 S Ryd( 5S) 0.00036 18.43319 33 Br 4 px Val( 4p) 1.88686 -0.30500 34 Br 4 px Ryd( 5p) 0.00086 0.58876 35 Br 4 py Val( 4p) 1.43910 -0.28521 36 Br 4 py Ryd( 5p) 0.00154 0.52555 37 Br 4 pz Val( 4p) 1.80927 -0.31082 38 Br 4 pz Ryd( 5p) 0.00058 0.50583 [ 84 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.10607 1.99990 3.05135 0.05482 5.10607 Br 2 0.03535 28.00000 6.96132 0.00333 34.96465 Br 3 0.03535 28.00000 6.96131 0.00333 34.96465 Br 4 0.03537 28.00000 6.96130 0.00333 34.96463 ======================================================================= * 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 23.35271 ( 97.303% of 24) ================== ============================ Total Lewis 109.35261 ( 99.411% of 110) ----------------------------------------------------- Valence non-Lewis 0.58898 ( 0.535% of 110) Rydberg non-Lewis 0.05841 ( 0.053% of 110) ================== ============================ Total non-Lewis 0.64739 ( 0.589% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99562) 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 0.7929 0.0376 -0.1861 -0.0088 0.0000 0.0000 -0.0194 0.0000 0.0000 0.0391 -0.0236 ( 60.62%) 0.7786*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 -0.8639 -0.0328 0.2028 0.0077 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 -0.5576 -0.0264 -0.5936 -0.0282 0.0000 0.0000 0.0436 0.0000 0.0000 -0.0027 -0.0236 ( 60.62%) 0.7786*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.6075 0.0231 0.6468 0.0246 0.0000 0.0000 3. (1.99959) BD ( 1) B 1 -Br 4 ( 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 -0.0189 0.0625 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 -0.2353 -0.0112 0.7797 0.0370 0.0000 0.0000 -0.0241 0.0000 0.0000 -0.0364 -0.0236 ( 60.62%) 0.7786*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.2564 0.0097 -0.8495 -0.0323 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 0.4476 0.0051 -0.1051 -0.0012 0.0000 0.0000 7. (1.93192) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.2285 -0.0023 0.9735 -0.0099 0.0000 0.0000 8. (1.80949) 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. (1.98385) LP ( 1)Br 3 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.3148 -0.0036 -0.3351 -0.0038 0.0000 0.0000 10. (1.93193) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.7288 0.0074 0.6846 -0.0070 0.0000 0.0000 11. (1.80948) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0107 12. (1.98384) LP ( 1)Br 4 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.1328 -0.0015 0.4402 0.0050 0.0000 0.0000 13. (1.93192) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9573 -0.0097 0.2889 -0.0029 0.0000 0.0000 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 -0.0001 0.0015 0.0000 0.0000 -0.1675 0.0000 0.0000 0.2015 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 0.0001 -0.0015 -0.0597 0.9632 0.0000 0.0000 -0.2015 0.0000 0.0000 -0.1674 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 -0.2883 0.9553 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 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0002 -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 0.0002 0.0250 0.1691 0.0301 0.2035 0.0000 0.0000 0.9636 0.0000 0.0000 -0.0015 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 0.0002 -0.0301 -0.2035 0.0250 0.1690 0.0000 0.0000 0.0015 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 0.9574 0.2889 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%) -0.0001 0.0037 -0.0021 -0.2332 -0.0100 -0.9724 0.0000 0.0000 24. (0.00056) RY*( 2)Br 2 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 0.0317 -0.7613 -0.0074 0.1850 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( 61.48%)p 0.63( 38.52%) 27. (0.00059) RY*( 1)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 0.0074 0.7295 -0.0070 -0.6839 0.0000 0.0000 28. (0.00056) RY*( 2)Br 3 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 -0.0223 0.5355 -0.0237 0.5719 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 0.0002 0.0097 0.9574 0.0030 0.2887 0.0000 0.0000 32. (0.00056) RY*( 2)Br 4 s( 38.52%)p 1.60( 61.48%) -0.0101 0.6206 -0.0094 0.2260 0.0312 -0.7501 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( 61.48%)p 0.63( 38.52%) 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 0.7929 0.0376 -0.1861 -0.0088 0.0000 0.0000 -0.0194 0.0000 0.0000 0.0391 -0.0236 ( 39.38%) -0.6276*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 -0.8639 -0.0328 0.2028 0.0077 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 -0.5576 -0.0264 -0.5936 -0.0282 0.0000 0.0000 0.0436 0.0000 0.0000 -0.0027 -0.0236 ( 39.38%) -0.6276*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.6075 0.0231 0.6468 0.0246 0.0000 0.0000 37. (0.37454) 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 -0.0189 0.0625 0.0000 0.0000 ( 11.70%) -0.3420*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 -0.2353 -0.0112 0.7797 0.0370 0.0000 0.0000 -0.0241 0.0000 0.0000 -0.0364 -0.0236 ( 39.38%) -0.6276*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.2564 0.0097 -0.8495 -0.0323 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 90.0 106.8 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 2)Br 2 -- -- 90.0 76.8 -- -- -- -- 8. LP ( 3)Br 2 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2)Br 3 -- -- 90.0 136.8 -- -- -- -- 11. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2)Br 4 -- -- 90.0 16.8 -- -- -- -- 37. BD*( 1) B 1 -Br 4 90.0 106.8 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 / 14. RY*( 1) B 1 8.41 1.49 0.100 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 / 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 / 15. RY*( 2) B 1 4.33 1.17 0.064 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 0.074 9. LP ( 1)Br 3 / 14. RY*( 1) B 1 4.18 1.49 0.071 9. LP ( 1)Br 3 / 15. RY*( 2) B 1 4.70 1.49 0.075 9. LP ( 1)Br 3 / 17. RY*( 4) B 1 0.89 1.32 0.031 9. LP ( 1)Br 3 / 18. RY*( 5) B 1 0.57 1.94 0.030 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 2.42 1.17 0.048 10. LP ( 2)Br 3 / 15. RY*( 2) B 1 2.15 1.17 0.045 10. LP ( 2)Br 3 / 24. RY*( 2)Br 2 1.49 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 0.074 12. LP ( 1)Br 4 / 14. RY*( 1) B 1 0.73 1.49 0.030 12. LP ( 1)Br 4 / 15. RY*( 2) B 1 8.15 1.49 0.099 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 4.20 1.17 0.063 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 -0.62133 2. BD ( 1) B 1 -Br 3 1.99562 -0.62134 3. BD ( 1) B 1 -Br 4 1.99959 -0.34447 37(g) 4. BD ( 2) B 1 -Br 4 1.99562 -0.62134 5. CR ( 1) B 1 1.99990 -6.85669 6. LP ( 1)Br 2 1.98385 -0.63025 14(v),26(g),24(g),38(v) 36(v),17(v) 7. LP ( 2)Br 2 1.93192 -0.30691 36(v),38(v),15(v),28(r) 32(r),34(r),30(r) 8. LP ( 3)Br 2 1.80949 -0.31109 37(v),20(v) 9. LP ( 1)Br 3 1.98385 -0.63024 15(v),14(v),30(g),28(g) 38(v),35(v),17(v),18(v) 10. LP ( 2)Br 3 1.93193 -0.30691 38(v),35(v),14(v),15(v) 24(r),32(r),34(r),26(r) 11. LP ( 3)Br 3 1.80948 -0.31109 37(v),20(v) 12. LP ( 1)Br 4 1.98384 -0.63024 15(v),34(g),32(g),35(v) 36(v),17(v),14(v) 13. LP ( 2)Br 4 1.93192 -0.30691 35(v),36(v),14(v),28(r) 24(r),26(r),30(r) 14. RY*( 1) B 1 0.02019 0.86442 15. RY*( 2) B 1 0.02019 0.86448 16. RY*( 3) B 1 0.00410 1.15688 17. RY*( 4) B 1 0.00344 0.68824 18. RY*( 5) B 1 0.00207 1.31413 19. RY*( 6) B 1 0.00207 1.31412 20. RY*( 7) B 1 0.00169 1.16253 21. RY*( 8) B 1 0.00000 0.40763 22. RY*( 9) B 1 0.00001 1.32033 23. RY*( 1)Br 2 0.00059 0.59524 24. RY*( 2)Br 2 0.00056 6.37967 25. RY*( 3)Br 2 0.00037 0.50610 26. RY*( 4)Br 2 0.00003 12.55588 27. RY*( 1)Br 3 0.00059 0.59505 28. RY*( 2)Br 3 0.00056 6.37933 29. RY*( 3)Br 3 0.00037 0.50610 30. RY*( 4)Br 3 0.00003 12.55643 31. RY*( 1)Br 4 0.00059 0.59502 32. RY*( 2)Br 4 0.00056 6.38051 33. RY*( 3)Br 4 0.00038 0.50606 34. RY*( 4)Br 4 0.00003 12.55528 35. BD*( 1) B 1 -Br 2 0.07148 0.16524 36. BD*( 1) B 1 -Br 3 0.07148 0.16525 37. BD*( 1) B 1 -Br 4 0.37454 -0.12456 16(g) 38. BD*( 2) B 1 -Br 4 0.07148 0.16526 ------------------------------- Total Lewis 109.35261 ( 99.4115%) Valence non-Lewis 0.58898 ( 0.5354%) Rydberg non-Lewis 0.05841 ( 0.0531%) ------------------------------- Total unit 1 110.00000 (100.0000%) Charge unit 1 0.00000 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 --- -4.3208 -2.7694 -2.3007 -0.0002 -0.0001 0.0001 Low frequencies --- 155.8708 155.9431 267.6977 Diagonal vibrational polarizability: 14.8783889 14.8901609 0.6902377 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 -- 155.8708 155.9431 267.6977 Red. masses -- 68.4160 68.4392 78.9183 Frc consts -- 0.9793 0.9806 3.3321 IR Inten -- 0.0871 0.0846 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.17 -0.36 0.00 -0.35 -0.17 0.00 0.00 0.00 0.00 2 35 0.41 0.34 0.00 -0.31 0.43 0.00 -0.56 0.13 0.00 3 35 -0.50 0.21 0.00 -0.18 -0.48 0.00 0.40 0.42 0.00 4 35 0.07 -0.51 0.00 0.54 0.08 0.00 0.17 -0.55 0.00 4 5 6 A" A' A' Frequencies -- 377.2955 762.4012 762.7207 Red. masses -- 11.4470 11.7077 11.7070 Frc consts -- 0.9601 4.0095 4.0126 IR Inten -- 3.6511 319.5734 319.5589 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 -0.37 0.92 0.00 0.92 0.37 0.00 2 35 0.00 0.00 -0.05 0.04 -0.02 0.00 -0.07 0.01 0.00 3 35 0.00 0.00 -0.05 -0.02 -0.03 0.00 -0.05 -0.05 0.00 4 35 0.00 0.00 -0.05 0.02 -0.08 0.00 -0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 247.76431 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1581.054771581.178423162.23320 X -0.55711 0.83044 0.00000 Y 0.83044 0.55711 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05478 0.05478 0.02739 Rotational constants (GHZ): 1.14148 1.14139 0.57072 Zero-point vibrational energy 14845.2 (Joules/Mol) 3.54810 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.26 224.37 385.16 542.84 1096.92 (Kelvin) 1097.38 Zero-point correction= 0.005654 (Hartree/Particle) Thermal correction to Energy= 0.010727 Thermal correction to Enthalpy= 0.011671 Thermal correction to Gibbs Free Energy= -0.026914 Sum of electronic and zero-point Energies= -64.430794 Sum of electronic and thermal Energies= -64.425721 Sum of electronic and thermal Enthalpies= -64.424777 Sum of electronic and thermal Free Energies= -64.463362 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.731 14.434 81.209 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 30.448 Vibrational 4.954 8.472 8.339 Vibration 1 0.620 1.896 2.599 Vibration 2 0.620 1.896 2.598 Vibration 3 0.673 1.732 1.611 Vibration 4 0.748 1.519 1.050 Q Log10(Q) Ln(Q) Total Bot 0.239599D+13 12.379485 28.504818 Total V=0 0.955552D+15 14.980254 34.493310 Vib (Bot) 0.155298D-01 -1.808835 -4.164998 Vib (Bot) 1 0.129863D+01 0.113487 0.261313 Vib (Bot) 2 0.129800D+01 0.113276 0.260828 Vib (Bot) 3 0.722784D+00 -0.140992 -0.324645 Vib (Bot) 4 0.480119D+00 -0.318651 -0.733721 Vib (V=0) 0.619346D+01 0.791934 1.823494 Vib (V=0) 1 0.189156D+01 0.276821 0.637404 Vib (V=0) 2 0.189098D+01 0.276686 0.637093 Vib (V=0) 3 0.137887D+01 0.139524 0.321266 Vib (V=0) 4 0.119319D+01 0.076710 0.176631 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.100648D+07 6.002807 13.821975 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000003687 -0.000025016 0.000000000 2 35 -0.000008607 0.000019091 0.000000000 3 35 0.000015549 0.000006517 0.000000000 4 35 -0.000010629 -0.000000592 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025016 RMS 0.000011089 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 0.22581 Y1 0.00007 0.22566 Z1 0.00000 0.00000 0.05667 X2 -0.12527 0.02479 0.00000 0.16467 Y2 0.02476 -0.02520 0.00000 -0.03239 0.03405 Z2 0.00000 0.00000 -0.01890 0.00000 0.00000 X3 -0.07178 -0.05574 0.00000 -0.02627 -0.01199 Y3 -0.05572 -0.07871 0.00000 -0.00688 0.00216 Z3 0.00000 0.00000 -0.01888 0.00000 0.00000 X4 -0.02875 0.03088 0.00000 -0.01313 0.01962 Y4 0.03089 -0.12175 0.00000 0.01447 -0.01100 Z4 0.00000 0.00000 -0.01890 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00629 X3 0.00000 0.09482 Y3 0.00000 0.07276 0.10390 Z3 0.00630 0.00000 0.00000 0.00628 X4 0.00000 0.00322 -0.01017 0.00000 0.03866 Y4 0.00000 -0.00503 -0.02735 0.00000 -0.04034 Z4 0.00631 0.00000 0.00000 0.00630 0.00000 Y4 Z4 Y4 0.16010 Z4 0.00000 0.00629 ITU= 0 Eigenvalues --- 0.06330 0.06338 0.07520 0.21402 0.35197 Eigenvalues --- 0.35215 Angle between quadratic step and forces= 47.19 degrees. ClnCor: largest displacement from symmetrization is 3.95D-14 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.86D-32 for atom 3. TrRot= -0.000001 0.000004 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 Y1 0.00008 -0.00003 0.00000 -0.00011 -0.00011 -0.00003 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.55797 -0.00001 0.00000 -0.00002 -0.00002 3.55795 Y2 -0.83514 0.00002 0.00000 0.00008 0.00009 -0.83506 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.50211 0.00002 0.00000 -0.00002 -0.00003 -2.50214 Y3 -2.66374 0.00001 0.00000 0.00006 0.00007 -2.66368 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.05585 -0.00001 0.00000 0.00003 0.00003 -1.05583 Y4 3.49888 0.00000 0.00000 -0.00005 -0.00004 3.49883 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000109 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-2.180604D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-11\Freq\RB3LYP\Gen\B1Br3\SCAN-USER-1\10-May-2018\0\ \# freq b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read\\opt_Br 3\\0,1\B,0.,0.000042,0.\Br,1.882796,-0.441939,0.\Br,-1.324062,-1.40959 3,0.\Br,-0.558734,1.851526,0.\\Version=ES64L-G09RevD.01\State=1-A'\HF= -64.4364481\RMSD=2.969e-09\RMSF=1.109e-05\ZeroPoint=0.0056543\Thermal= 0.0107271\Dipole=-0.0000158,0.0000212,0.\DipoleDeriv=1.8375842,0.00003 72,0.,-0.0000605,1.8376401,0.,0.,0.,0.1984947,-0.9940855,0.1895423,0., 0.189773,-0.2309965,0.,0.,0.,-0.0661493,-0.5858332,-0.4253018,0.,-0.42 53566,-0.639198,0.,0.,0.,-0.0661586,-0.2576655,0.2357223,0.,0.2356441, -0.9674456,0.,0.,0.,-0.0661868\Polar=62.7674058,-0.0038299,62.7696568, 0.,0.,14.644473\PG=CS [SG(B1Br3)]\NImag=0\\0.22580945,0.00007030,0.225 66146,0.,0.,0.05667286,-0.12527405,0.02479395,0.,0.16467199,0.02475731 ,-0.02520093,0.,-0.03238822,0.03404659,0.,0.,-0.01889950,0.,0.,0.00628 832,-0.07178223,-0.05574370,0.,-0.02626564,-0.01199107,0.,0.09482389,- 0.05572160,-0.07870993,0.,-0.00687564,0.00215601,0.,0.07276242,0.10390 448,0.,0.,-0.01887555,0.,0.,0.00630026,0.,0.,0.00627615,-0.02875317,0. 03087944,0.,-0.01313230,0.01962198,0.,0.00322398,-0.01016518,0.,0.0386 6148,0.03089399,-0.12175060,0.,0.01446991,-0.01100168,0.,-0.00502765,- 0.02735055,0.,-0.04033625,0.16010283,0.,0.,-0.01889782,0.,0.,0.0063109 2,0.,0.,0.00629913,0.,0.,0.00628777\\-0.00000369,0.00002502,0.,0.00000 861,-0.00001909,0.,-0.00001555,-0.00000652,0.,0.00001063,0.00000059,0. \\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu May 10 15:15:25 2018.