Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2204. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %chk=\\icnas1.cc.ic.ac.uk\gp316\Inorganic Computational Lab\chk.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # freq b3lyp/GEN pseudo=read pop=(nbo,full) geom=connectivity ------------------------------------------------------------- 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; --------------------------- BBr3 optimisation frequency --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00005 0. Br -0.88727 -1.71838 0. Br -1.04457 1.62763 0. Br 1.93184 0.09075 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 0.000045 0.000000 2 35 0 -0.887271 -1.718380 0.000000 3 35 0 -1.044571 1.627628 0.000000 4 35 0 1.931842 0.090745 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933969 0.000000 3 Br 1.933948 3.349703 0.000000 4 Br 1.933970 3.349676 3.349783 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 0.000045 0.000000 2 35 0 -0.887271 -1.718380 0.000000 3 35 0 -1.044571 1.627628 0.000000 4 35 0 1.931842 0.090745 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414808 1.1413938 0.5707186 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 51.9529988687 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) = -64.4364504644 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 4.29D+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 5.89D-01. 12 vectors produced by pass 2 Test12= 2.17D-15 6.67D-09 XBig12= 4.47D-02 8.36D-02. 12 vectors produced by pass 3 Test12= 2.17D-15 6.67D-09 XBig12= 7.83D-05 2.67D-03. 12 vectors produced by pass 4 Test12= 2.17D-15 6.67D-09 XBig12= 1.44D-07 8.72D-05. 8 vectors produced by pass 5 Test12= 2.17D-15 6.67D-09 XBig12= 2.82D-10 4.93D-06. 3 vectors produced by pass 6 Test12= 2.17D-15 6.67D-09 XBig12= 1.45D-13 9.43D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 71 with 12 vectors. Isotropic polarizability for W= 0.000000 46.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.89864 -0.83672 -0.79055 -0.79054 -0.50782 Alpha occ. eigenvalues -- -0.42371 -0.42370 -0.37927 -0.32546 -0.32546 Alpha occ. eigenvalues -- -0.32051 -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 0.45356 0.45356 Alpha virt. eigenvalues -- 0.46289 0.50985 0.50985 0.51791 0.52341 Alpha virt. eigenvalues -- 0.52342 0.58323 1.16386 1.16386 1.33980 Alpha virt. eigenvalues -- 1.35895 1.35896 18.82985 19.13250 19.13255 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 0.00001 0.00000 -0.15774 2 2S 0.03530 0.19394 -0.00001 0.00001 0.33060 3 2PX 0.00000 -0.00001 -0.10358 -0.10036 0.00000 4 2PY 0.00000 0.00001 0.10037 -0.10358 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01734 0.07863 -0.00001 0.00000 0.25524 7 3PX 0.00000 0.00000 0.00213 0.00207 0.00000 8 3PY 0.00000 -0.00001 -0.00206 0.00214 -0.00001 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 -0.01214 -0.01563 0.00000 14 4D-2 0.00000 0.00000 -0.01563 0.01214 0.00000 15 2 Br 1S -0.00013 0.14148 -0.06515 0.21590 -0.08656 16 2S 0.00203 0.36236 -0.17256 0.57190 -0.27755 17 3PX -0.00029 0.03039 -0.01747 0.02440 0.09772 18 3PY -0.00056 0.05886 -0.01111 0.05411 0.18926 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PX 0.00051 0.01054 -0.01197 0.00922 0.05450 21 4PY 0.00099 0.02041 -0.00253 0.02410 0.10555 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 Br 1S -0.00013 0.14151 0.21953 -0.05154 -0.08656 24 2S 0.00203 0.36244 0.58151 -0.13652 -0.27755 25 3PX -0.00034 0.03578 0.03046 -0.01656 0.11506 26 3PY 0.00053 -0.05576 -0.05207 0.00618 -0.17927 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PX 0.00060 0.01241 0.01219 -0.01142 0.06417 29 4PY -0.00094 -0.01934 -0.02317 -0.00005 -0.09998 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4 Br 1S -0.00013 0.14149 -0.15442 -0.16436 -0.08656 32 2S 0.00203 0.36238 -0.40902 -0.43536 -0.27755 33 3PX 0.00063 -0.06617 0.04198 0.04542 -0.21277 34 3PY 0.00003 -0.00311 0.00991 -0.00533 -0.00999 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX -0.00111 -0.02295 0.01799 0.01982 -0.11866 37 4PY -0.00005 -0.00108 0.00807 -0.00586 -0.00557 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.42371 -0.42370 -0.37927 -0.32546 -0.32546 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00001 0.00000 -0.00001 0.00001 3 2PX 0.25836 -0.23424 0.00000 -0.08197 -0.05775 4 2PY -0.23424 -0.25836 0.00000 0.05774 -0.08197 5 2PZ 0.00000 0.00000 0.25073 0.00000 0.00000 6 3S 0.00001 0.00000 0.00000 0.00000 0.00001 7 3PX 0.09044 -0.08200 0.00000 0.06234 0.04390 8 3PY -0.08200 -0.09044 0.00000 -0.04392 0.06233 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 0.00910 -0.01095 0.00000 -0.03069 -0.02885 14 4D-2 0.01095 0.00910 0.00000 -0.02885 0.03069 15 2 Br 1S -0.01676 -0.06302 0.00000 -0.00020 0.00142 16 2S -0.06053 -0.22764 0.00000 -0.00451 0.03272 17 3PX 0.18216 0.11579 0.00000 0.34735 0.14865 18 3PY 0.00598 0.31647 0.00000 -0.21280 0.16576 19 3PZ 0.00000 0.00000 0.27205 0.00000 0.00000 20 4PX 0.12621 0.07568 0.00000 0.31691 0.13657 21 4PY 0.00137 0.21120 0.00000 -0.19447 0.15304 22 4PZ 0.00000 0.00000 0.21559 0.00000 0.00000 23 3 Br 1S 0.06296 0.01700 0.00000 0.00133 -0.00054 24 2S 0.22740 0.06140 0.00000 0.03060 -0.01245 25 3PX -0.14427 -0.18251 0.00000 0.23896 0.27549 26 3PY 0.30426 -0.00997 0.00000 -0.08601 0.27422 27 3PZ 0.00000 0.00000 0.27209 0.00000 0.00000 28 4PX -0.09466 -0.12618 0.00000 0.21911 0.25106 29 4PY 0.20321 -0.00970 0.00000 -0.08005 0.25093 30 4PZ 0.00000 0.00000 0.21562 0.00000 0.00000 31 4 Br 1S -0.04621 0.04602 0.00000 -0.00113 -0.00088 32 2S -0.16690 0.16622 0.00000 -0.02608 -0.02027 33 3PX -0.23938 0.24934 0.00000 0.18335 0.11816 34 3PY -0.12756 -0.10508 0.00000 -0.24345 0.32970 35 3PZ 0.00000 0.00000 0.27206 0.00000 0.00000 36 4PX -0.15904 0.16604 0.00000 0.16891 0.10907 37 4PY -0.08900 -0.07406 0.00000 -0.22215 0.30100 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 0.30216 3 2PX 0.00000 0.00000 -0.00002 0.00000 0.00002 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 5 2PZ -0.00001 0.00001 0.00000 0.55865 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 1.61413 7 3PX 0.00000 0.00000 0.00002 0.00000 0.00002 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 9 3PZ -0.00001 0.00001 0.00000 0.63163 0.00000 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.01031 11 4D+1 -0.02147 -0.02019 0.00000 0.00000 0.00000 12 4D-1 0.02019 -0.02147 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 -0.00001 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 -0.07764 16 2S 0.00000 0.00000 0.00001 0.00000 -0.42169 17 3PX 0.00000 0.00000 0.30633 0.00000 -0.10790 18 3PY 0.00000 0.00000 -0.15814 0.00000 -0.20898 19 3PZ -0.12683 0.44428 0.00000 -0.18638 0.00000 20 4PX 0.00000 0.00000 0.28297 0.00000 -0.26531 21 4PY 0.00000 0.00000 -0.14609 0.00000 -0.51383 22 4PZ -0.11959 0.41890 0.00000 -0.30142 0.00000 23 3 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.07765 24 2S 0.00000 0.00000 0.00001 0.00000 -0.42173 25 3PX 0.00000 0.00000 -0.28997 0.00000 -0.12705 26 3PY 0.00000 0.00000 -0.18613 0.00000 0.19794 27 3PZ 0.44816 -0.11231 0.00000 -0.18639 0.00000 28 4PX 0.00000 0.00000 -0.26787 0.00000 -0.31238 29 4PY 0.00000 0.00000 -0.17195 0.00000 0.48671 30 4PZ 0.42255 -0.10589 0.00000 -0.30143 0.00000 31 4 Br 1S 0.00000 0.00000 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0.00000 0.12574 6 3S -0.02609 0.16790 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04303 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 0.00055 0.00205 0.00000 16 2S 0.00039 -0.00805 0.00068 0.00256 0.00000 17 3PX -0.00019 0.00600 0.00031 0.01744 0.00000 18 3PY -0.00072 0.02250 0.01744 0.04357 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 20 4PX -0.00079 0.00841 -0.00265 0.01642 0.00000 21 4PY -0.00297 0.03156 0.01642 0.03141 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 23 3 Br 1S 0.00000 -0.00018 0.00076 0.00184 0.00000 24 2S 0.00039 -0.00805 0.00094 0.00230 0.00000 25 3PX -0.00026 0.00832 0.00213 0.02169 0.00000 26 3PY -0.00064 0.02019 0.02169 0.03326 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 28 4PX -0.00110 0.01166 -0.00187 0.02041 0.00000 29 4PY -0.00266 0.02832 0.02041 0.02263 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 31 4 Br 1S 0.00000 -0.00018 0.00259 0.00001 0.00000 32 2S 0.00039 -0.00805 0.00323 0.00001 0.00000 33 3PX -0.00090 0.02844 0.07635 0.00023 0.00000 34 3PY 0.00000 0.00006 0.00023 0.00196 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 36 4PX -0.00375 0.03989 0.05986 0.00022 0.00000 37 4PY -0.00001 0.00009 0.00022 0.00129 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 6 7 8 9 10 6 3S 0.14326 7 3PX 0.00000 0.04145 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 -0.00400 -0.00133 -0.00498 0.00000 0.00012 16 2S -0.02974 -0.00762 -0.02861 0.00000 0.00017 17 3PX 0.00565 0.00545 0.01161 0.00000 0.00028 18 3PY 0.02120 0.01161 0.00345 0.00000 0.00106 19 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 20 4PX 0.00727 0.01609 0.01340 0.00000 0.00005 21 4PY 0.02726 0.01340 0.00035 0.00000 0.00018 22 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 23 3 Br 1S -0.00400 -0.00184 -0.00446 0.00000 0.00012 24 2S -0.02974 -0.01057 -0.02566 0.00000 0.00017 25 3PX 0.00783 0.00234 0.01443 0.00000 0.00039 26 3PY 0.01901 0.01443 0.00091 0.00000 0.00095 27 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 28 4PX 0.01008 0.01062 0.01666 0.00000 0.00007 29 4PY 0.02445 0.01666 -0.00070 0.00000 0.00016 30 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 31 4 Br 1S -0.00400 -0.00629 -0.00001 0.00000 0.00012 32 2S -0.02974 -0.03615 -0.00008 0.00000 0.00017 33 3PX 0.02679 0.01419 0.00015 0.00000 0.00134 34 3PY 0.00006 0.00015 0.01762 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.01685 0.00000 36 4PX 0.03446 0.00791 0.00018 0.00000 0.00022 37 4PY 0.00008 0.00018 0.03498 0.00000 0.00000 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 0.00025 0.00050 0.16524 16 2S 0.00000 0.00000 0.00071 0.00140 0.32533 17 3PX 0.00000 0.00000 0.00322 -0.00011 0.00000 18 3PY 0.00000 0.00000 0.00033 0.00482 0.00000 19 3PZ 0.00046 0.00172 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00290 0.00022 0.00000 21 4PY 0.00000 0.00000 -0.00003 0.00200 0.00000 22 4PZ 0.00069 0.00257 0.00000 0.00000 0.00000 23 3 Br 1S 0.00000 0.00000 0.00013 0.00063 0.00000 24 2S 0.00000 0.00000 0.00037 0.00174 0.00000 25 3PX 0.00000 0.00000 0.00308 0.00031 0.00000 26 3PY 0.00000 0.00000 -0.00010 0.00496 0.00000 27 3PZ 0.00064 0.00155 0.00000 0.00000 0.00000 28 4PX 0.00000 0.00000 0.00299 -0.00003 0.00001 29 4PY 0.00000 0.00000 0.00021 0.00192 -0.00038 30 4PZ 0.00095 0.00231 0.00000 0.00000 0.00000 31 4 Br 1S 0.00000 0.00000 0.00075 0.00001 0.00000 32 2S 0.00000 0.00000 0.00209 0.00002 0.00000 33 3PX 0.00000 0.00000 0.00578 0.00009 0.00000 34 3PY 0.00000 0.00000 0.00007 0.00230 0.00000 35 3PZ 0.00218 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00150 0.00004 -0.00016 37 4PY 0.00000 0.00000 0.00006 0.00348 -0.00021 38 4PZ 0.00325 0.00001 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 1.24352 17 3PX 0.00000 0.58910 18 3PY 0.00000 0.00000 0.48060 19 3PZ 0.00000 0.00000 0.00000 0.57498 20 4PX 0.00000 0.34645 0.00000 0.00000 0.44824 21 4PY 0.00000 0.00000 0.24358 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 -0.00001 24 2S 0.00007 -0.00003 -0.00072 0.00000 -0.00022 25 3PX 0.00003 0.00000 0.00000 0.00000 0.00011 26 3PY -0.00078 0.00000 -0.00027 0.00000 -0.00012 27 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 28 4PX 0.00020 0.00011 0.00007 0.00000 0.00123 29 4PY -0.00504 -0.00014 -0.00967 0.00000 -0.00066 30 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00037 32 2S 0.00007 -0.00079 0.00004 0.00000 -0.00548 33 3PX -0.00027 -0.00013 -0.00004 0.00000 -0.00465 34 3PY -0.00048 -0.00008 -0.00002 0.00000 -0.00316 35 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4PX -0.00137 -0.00490 -0.00103 0.00000 -0.01842 37 4PY -0.00347 -0.00307 -0.00063 0.00000 -0.01379 38 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 21 22 23 24 25 21 4PY 0.27867 22 4PZ 0.00000 0.47252 23 3 Br 1S -0.00036 0.00000 0.16524 24 2S -0.00461 0.00000 0.32533 1.24353 25 3PX 0.00009 0.00000 0.00000 0.00000 0.57385 26 3PY -0.00971 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 28 4PX 0.00049 0.00000 0.00000 0.00000 0.33201 29 4PY -0.03793 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00065 0.00000 0.00000 0.00007 -0.00083 33 3PX -0.00111 0.00000 0.00000 -0.00036 -0.00017 34 3PY -0.00071 0.00000 0.00000 -0.00039 -0.00007 35 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 36 4PX -0.00264 0.00000 -0.00020 -0.00197 -0.00611 37 4PY -0.00203 0.00000 -0.00017 -0.00286 -0.00254 38 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.49582 27 3PZ 0.00000 0.57498 28 4PX 0.00000 0.00000 0.42446 29 4PY 0.25802 0.00000 0.00000 0.30248 30 4PZ 0.00000 0.35329 0.00000 0.00000 0.47251 31 4 Br 1S 0.00000 0.00000 -0.00039 0.00002 0.00000 32 2S 0.00008 0.00000 -0.00566 0.00083 0.00000 33 3PX -0.00003 0.00000 -0.00585 -0.00082 0.00000 34 3PY -0.00001 0.00000 -0.00265 -0.00030 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00086 36 4PX -0.00071 0.00000 -0.02321 -0.00160 0.00000 37 4PY -0.00026 0.00000 -0.01161 -0.00044 0.00000 38 4PZ 0.00000 -0.00086 0.00000 0.00000 -0.00613 31 32 33 34 35 31 4 Br 1S 0.16524 32 2S 0.32533 1.24352 33 3PX 0.00000 0.00000 0.44158 34 3PY 0.00000 0.00000 0.00000 0.62809 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX 0.00000 0.00000 0.20658 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.38345 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.35330 36 37 38 36 4PX 0.21767 37 4PY 0.00000 0.50926 38 4PZ 0.00000 0.00000 0.47252 Gross orbital populations: 1 1 1 B 1S 1.99530 2 2S 0.62844 3 2PX 0.56726 4 2PY 0.56726 5 2PZ 0.25902 6 3S 0.36800 7 3PX 0.13371 8 3PY 0.13370 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 0.97616 18 3PY 0.83716 19 3PZ 0.95330 20 4PX 0.81046 21 4PY 0.58395 22 4PZ 0.86503 23 3 Br 1S 0.48283 24 2S 1.48973 25 3PX 0.95663 26 3PY 0.85666 27 3PZ 0.95330 28 4PX 0.77869 29 4PY 0.61574 30 4PZ 0.86502 31 4 Br 1S 0.48283 32 2S 1.48973 33 3PX 0.78717 34 3PY 1.02612 35 3PZ 0.95330 36 4PX 0.50247 37 4PY 0.89197 38 4PZ 0.86503 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922207 0.360659 0.360651 0.360644 2 Br 0.360659 6.790172 -0.076109 -0.076114 3 Br 0.360651 -0.076109 6.790161 -0.076093 4 Br 0.360644 -0.076114 -0.076093 6.790184 Mulliken charges: 1 1 B -0.004162 2 Br 0.001392 3 Br 0.001391 4 Br 0.001379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004162 2 Br 0.001392 3 Br 0.001391 4 Br 0.001379 APT charges: 1 1 B 1.291262 2 Br -0.430432 3 Br -0.430393 4 Br -0.430438 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291262 2 Br -0.430432 3 Br -0.430393 4 Br -0.430438 Electronic spatial extent (au): = 394.7558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6439 YY= -51.6439 ZZ= -50.4074 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4121 YY= -0.4122 ZZ= 0.8243 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0464 YYY= -0.5747 ZZZ= 0.0000 XYY= -4.0475 XXY= 0.5737 XXZ= 0.0000 XZZ= -0.0002 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2484 YYYY= -549.2365 ZZZZ= -69.5394 XXXY= 0.0062 XXXZ= 0.0000 YYYX= 0.0079 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0806 XXZZ= -107.0261 YYZZ= -107.0236 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0028 N-N= 5.195299886870D+01 E-N=-2.382192584642D+02 KE= 3.755901537916D+01 Symmetry A' KE= 3.368797409182D+01 Symmetry A" KE= 3.871041287337D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.898638 10.852061 2 O -0.836722 0.520675 3 O -0.790550 0.492027 4 O -0.790540 0.492030 5 O -0.507817 0.908209 6 O -0.423705 0.729905 7 O -0.423699 0.729896 8 O -0.379268 0.584674 9 O -0.325461 0.690803 10 O -0.325459 0.690817 11 O -0.320515 0.675423 12 O -0.320509 0.675425 13 O -0.296051 0.737565 14 V -0.084639 0.943361 15 V -0.009842 1.335215 16 V 0.071690 1.106134 17 V 0.071700 1.106127 18 V 0.393681 1.420278 19 V 0.405002 1.540626 20 V 0.405014 1.540579 21 V 0.444102 1.097971 22 V 0.453558 1.213769 23 V 0.453561 1.213770 24 V 0.462894 1.433105 25 V 0.509849 1.179647 26 V 0.509855 1.179650 27 V 0.517911 1.277367 28 V 0.523406 1.148141 29 V 0.523424 1.148140 30 V 0.583230 1.215954 31 V 1.163859 2.140623 32 V 1.163865 2.140618 33 V 1.339799 2.344012 34 V 1.358946 2.464219 35 V 1.358959 2.464240 36 V 18.829853 4.274306 37 V 19.132503 4.329154 38 V 19.132554 4.329151 Total kinetic energy from orbitals= 3.755901537916D+01 Exact polarizability: 62.766 -0.003 62.766 0.000 0.000 14.646 Approx polarizability: 92.068 -0.003 92.066 0.000 0.000 17.348 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BBr3 optimisation frequency 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) 0.91454 -0.29279 3 B 1 S Ryd( 3S) 0.00341 0.69281 4 B 1 px Val( 2p) 0.78554 -0.06967 5 B 1 px Ryd( 3p) 0.01853 0.85368 6 B 1 py Val( 2p) 0.78554 -0.06967 7 B 1 py Ryd( 3p) 0.01853 0.85366 8 B 1 pz Val( 2p) 0.56571 -0.16381 9 B 1 pz Ryd( 3p) 0.00135 0.40781 10 B 1 dxy Ryd( 3d) 0.00403 1.31250 11 B 1 dxz Ryd( 3d) 0.00169 1.16253 12 B 1 dyz Ryd( 3d) 0.00169 1.16253 13 B 1 dx2y2 Ryd( 3d) 0.00403 1.31250 14 B 1 dz2 Ryd( 3d) 0.00156 1.31654 15 Br 2 S Val( 4S) 1.82608 -0.66765 16 Br 2 S Ryd( 5S) 0.00036 18.43317 17 Br 2 px Val( 4p) 1.81860 -0.30198 18 Br 2 px Ryd( 5p) 0.00096 0.57915 19 Br 2 py Val( 4p) 1.50736 -0.28823 20 Br 2 py Ryd( 5p) 0.00143 0.53519 21 Br 2 pz Val( 4p) 1.80927 -0.31082 22 Br 2 pz Ryd( 5p) 0.00058 0.50583 23 Br 3 S Val( 4S) 1.82608 -0.66766 24 Br 3 S Ryd( 5S) 0.00036 18.43317 25 Br 3 px Val( 4p) 1.77491 -0.30006 26 Br 3 px Ryd( 5p) 0.00103 0.57295 27 Br 3 py Val( 4p) 1.55104 -0.29016 28 Br 3 py Ryd( 5p) 0.00137 0.54135 29 Br 3 pz Val( 4p) 1.80927 -0.31082 30 Br 3 pz Ryd( 5p) 0.00058 0.50583 31 Br 4 S Val( 4S) 1.82608 -0.66766 32 Br 4 S Ryd( 5S) 0.00036 18.43317 33 Br 4 px Val( 4p) 1.39541 -0.28328 34 Br 4 px Ryd( 5p) 0.00160 0.51938 35 Br 4 py Val( 4p) 1.93055 -0.30693 36 Br 4 py Ryd( 5p) 0.00080 0.59493 37 Br 4 pz Val( 4p) 1.80928 -0.31082 38 Br 4 pz Ryd( 5p) 0.00058 0.50583 [ 84 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.10607 1.99990 3.05135 0.05482 5.10607 Br 2 0.03535 28.00000 6.96132 0.00333 34.96465 Br 3 0.03537 28.00000 6.96130 0.00333 34.96463 Br 4 0.03535 28.00000 6.96132 0.00333 34.96465 ======================================================================= * Total * 0.00000 85.99990 23.93528 0.06482 110.00000 Natural Population -------------------------------------------------------- Effective Core 84.00000 Core 1.99990 ( 99.9948% of 2) Valence 23.93528 ( 99.7303% of 24) Natural Minimal Basis 109.93518 ( 99.9411% of 110) Natural Rydberg Basis 0.06482 ( 0.0589% of 110) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.91)2p( 2.14)3p( 0.04)3d( 0.01) Br 2 [core]4S( 1.83)4p( 5.14) Br 3 [core]4S( 1.83)4p( 5.14) Br 4 [core]4S( 1.83)4p( 5.14) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 109.35261 0.64739 1 4 0 8 2 1 0.27 2(2) 1.90 109.35260 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. (1.99561) 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 -0.3737 -0.0177 -0.7236 -0.0343 0.0000 0.0000 0.0356 0.0000 0.0000 -0.0253 -0.0236 ( 60.62%) 0.7786*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.4071 0.0155 0.7885 0.0300 0.0000 0.0000 2. (1.99959) BD ( 1) B 1 -Br 3 ( 11.70%) 0.3420* B 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9967 -0.0487 0.0000 -0.0353 0.0549 0.0000 0.0000 ( 88.30%) 0.9397*Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 3. (1.99562) BD ( 2) B 1 -Br 3 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 -0.4399 -0.0209 0.6854 0.0325 0.0000 0.0000 -0.0397 0.0000 0.0000 -0.0182 -0.0236 ( 60.62%) 0.7786*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.4793 0.0182 -0.7468 -0.0284 0.0000 0.0000 4. (1.99562) BD ( 1) B 1 -Br 4 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.8135 0.0386 0.0382 0.0018 0.0000 0.0000 0.0041 0.0000 0.0000 0.0434 -0.0236 ( 60.62%) 0.7786*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 -0.8864 -0.0337 -0.0416 -0.0016 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 -0.2109 -0.0024 -0.4085 -0.0047 0.0000 0.0000 7. (1.93193) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8885 -0.0090 -0.4588 0.0047 0.0000 0.0000 8. (1.80948) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0107 9. (1.98384) LP ( 1)Br 3 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.2483 -0.0028 0.3869 0.0044 0.0000 0.0000 10. (1.93192) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8415 -0.0086 0.5401 -0.0055 0.0000 0.0000 11. (1.98385) LP ( 1)Br 4 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 0.4592 0.0052 0.0216 0.0002 0.0000 0.0000 12. (1.93193) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0469 0.0005 0.9988 -0.0102 0.0000 0.0000 13. (1.80949) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0107 14. (0.02019) RY*( 1) B 1 s( 0.00%)p 1.00( 93.13%)d 0.07( 6.87%) 0.0000 0.0000 0.0000 -0.0597 0.9632 -0.0006 0.0094 0.0000 0.0000 0.0343 0.0000 0.0000 0.2598 0.0000 15. (0.02019) RY*( 2) B 1 s( 0.00%)p 1.00( 93.13%)d 0.07( 6.87%) 0.0000 0.0000 0.0000 0.0006 -0.0094 -0.0597 0.9632 0.0000 0.0000 -0.2598 0.0000 0.0000 0.0343 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 -0.5390 0.8398 0.0000 0.0000 17. (0.00344) RY*( 4) B 1 s( 99.92%)p 0.00( 0.00%)d 0.00( 0.08%) 0.0000 0.0035 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -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 0.0001 0.0051 0.0346 -0.0388 -0.2623 0.0000 0.0000 -0.9635 0.0000 0.0000 0.0094 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 -0.0388 -0.2623 -0.0051 -0.0346 0.0000 0.0000 0.0094 0.0000 0.0000 0.9635 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 0.8416 0.5401 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 0.0090 0.8885 -0.0047 -0.4588 0.0000 0.0000 24. (0.00056) RY*( 2)Br 2 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 -0.0150 0.3594 -0.0290 0.6961 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 0.0010 -0.0086 -0.8409 -0.0055 -0.5411 0.0000 0.0000 28. (0.00056) RY*( 2)Br 3 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 -0.0176 0.4245 0.0274 -0.6585 0.0000 0.0000 29. (0.00038) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 1.0000 30. (0.00003) RY*( 4)Br 3 s( 61.48%)p 0.63( 38.52%) 31. (0.00059) RY*( 1)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.0004 -0.0475 0.0102 0.9988 0.0000 0.0000 32. (0.00056) RY*( 2)Br 4 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 0.0326 -0.7826 0.0015 -0.0375 0.0000 0.0000 33. (0.00037) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.9999 34. (0.00003) RY*( 4)Br 4 s( 61.48%)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 -0.3737 -0.0177 -0.7236 -0.0343 0.0000 0.0000 0.0356 0.0000 0.0000 -0.0253 -0.0236 ( 39.38%) -0.6276*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.4071 0.0155 0.7885 0.0300 0.0000 0.0000 36. (0.37454) BD*( 1) B 1 -Br 3 ( 88.30%) 0.9397* B 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9967 -0.0487 0.0000 -0.0353 0.0549 0.0000 0.0000 ( 11.70%) -0.3420*Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 37. (0.07148) BD*( 2) B 1 -Br 3 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 -0.4399 -0.0209 0.6854 0.0325 0.0000 0.0000 -0.0397 0.0000 0.0000 -0.0182 -0.0236 ( 39.38%) -0.6276*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.4793 0.0182 -0.7468 -0.0284 0.0000 0.0000 38. (0.07148) BD*( 1) B 1 -Br 4 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.8135 0.0386 0.0382 0.0018 0.0000 0.0000 0.0041 0.0000 0.0000 0.0434 -0.0236 ( 39.38%) -0.6276*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 -0.8864 -0.0337 -0.0416 -0.0016 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) B 1 -Br 3 90.0 122.7 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 2)Br 2 -- -- 90.0 332.7 -- -- -- -- 8. LP ( 3)Br 2 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2)Br 3 -- -- 90.0 32.7 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 92.7 -- -- -- -- 13. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 36. BD*( 1) B 1 -Br 3 90.0 122.7 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 1) B 1 -Br 3 / 36. BD*( 1) B 1 -Br 3 0.66 0.22 0.012 6. LP ( 1)Br 2 / 14. RY*( 1) B 1 1.94 1.49 0.048 6. LP ( 1)Br 2 / 15. RY*( 2) B 1 6.94 1.49 0.091 6. LP ( 1)Br 2 / 17. RY*( 4) B 1 0.89 1.32 0.031 6. LP ( 1)Br 2 / 24. RY*( 2)Br 2 2.40 7.01 0.116 6. LP ( 1)Br 2 / 26. RY*( 4)Br 2 2.42 13.19 0.160 6. LP ( 1)Br 2 / 37. BD*( 2) B 1 -Br 3 1.02 0.80 0.026 6. LP ( 1)Br 2 / 38. BD*( 1) B 1 -Br 4 1.02 0.80 0.026 7. LP ( 2)Br 2 / 14. RY*( 1) B 1 3.58 1.17 0.058 7. LP ( 2)Br 2 / 15. RY*( 2) B 1 1.00 1.17 0.031 7. LP ( 2)Br 2 / 28. RY*( 2)Br 3 1.48 6.69 0.090 7. LP ( 2)Br 2 / 30. RY*( 4)Br 3 1.24 12.86 0.115 7. LP ( 2)Br 2 / 32. RY*( 2)Br 4 1.48 6.69 0.090 7. LP ( 2)Br 2 / 34. RY*( 4)Br 4 1.24 12.86 0.115 7. LP ( 2)Br 2 / 37. BD*( 2) B 1 -Br 3 10.68 0.47 0.063 7. LP ( 2)Br 2 / 38. BD*( 1) B 1 -Br 4 10.68 0.47 0.063 8. LP ( 3)Br 2 / 20. RY*( 7) B 1 0.72 1.47 0.031 8. LP ( 3)Br 2 / 36. BD*( 1) B 1 -Br 3 33.91 0.19 0.074 9. LP ( 1)Br 3 / 14. RY*( 1) B 1 2.51 1.49 0.055 9. LP ( 1)Br 3 / 15. RY*( 2) B 1 6.37 1.49 0.087 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*( 1) B 1 -Br 4 1.02 0.80 0.026 10. LP ( 2)Br 3 / 14. RY*( 1) B 1 3.28 1.17 0.056 10. LP ( 2)Br 3 / 15. RY*( 2) B 1 1.29 1.17 0.035 10. LP ( 2)Br 3 / 24. RY*( 2)Br 2 1.48 6.69 0.090 10. LP ( 2)Br 3 / 26. RY*( 4)Br 2 1.24 12.86 0.115 10. LP ( 2)Br 3 / 32. RY*( 2)Br 4 1.48 6.69 0.090 10. LP ( 2)Br 3 / 34. RY*( 4)Br 4 1.24 12.86 0.115 10. LP ( 2)Br 3 / 35. BD*( 1) B 1 -Br 2 10.68 0.47 0.063 10. LP ( 2)Br 3 / 38. BD*( 1) B 1 -Br 4 10.68 0.47 0.063 11. LP ( 1)Br 4 / 14. RY*( 1) B 1 8.87 1.49 0.103 11. LP ( 1)Br 4 / 17. RY*( 4) B 1 0.89 1.32 0.031 11. LP ( 1)Br 4 / 19. RY*( 6) B 1 0.57 1.94 0.030 11. LP ( 1)Br 4 / 32. RY*( 2)Br 4 2.40 7.01 0.116 11. LP ( 1)Br 4 / 34. RY*( 4)Br 4 2.42 13.19 0.160 11. LP ( 1)Br 4 / 35. BD*( 1) B 1 -Br 2 1.02 0.80 0.026 11. LP ( 1)Br 4 / 37. BD*( 2) B 1 -Br 3 1.02 0.80 0.026 12. LP ( 2)Br 4 / 15. RY*( 2) B 1 4.57 1.17 0.066 12. LP ( 2)Br 4 / 24. RY*( 2)Br 2 1.48 6.69 0.090 12. LP ( 2)Br 4 / 26. RY*( 4)Br 2 1.24 12.86 0.115 12. LP ( 2)Br 4 / 28. RY*( 2)Br 3 1.48 6.69 0.090 12. LP ( 2)Br 4 / 30. RY*( 4)Br 3 1.24 12.86 0.115 12. LP ( 2)Br 4 / 35. BD*( 1) B 1 -Br 2 10.68 0.47 0.063 12. LP ( 2)Br 4 / 37. BD*( 2) B 1 -Br 3 10.68 0.47 0.063 13. LP ( 3)Br 4 / 20. RY*( 7) B 1 0.72 1.47 0.031 13. LP ( 3)Br 4 / 36. BD*( 1) B 1 -Br 3 33.91 0.19 0.074 36. BD*( 1) B 1 -Br 3 / 16. RY*( 3) B 1 1.55 1.28 0.091 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BBr3) 1. BD ( 1) B 1 -Br 2 1.99561 -0.62133 2. BD ( 1) B 1 -Br 3 1.99959 -0.34448 36(g) 3. BD ( 2) B 1 -Br 3 1.99562 -0.62135 4. BD ( 1) B 1 -Br 4 1.99562 -0.62134 5. CR ( 1) B 1 1.99990 -6.85669 6. LP ( 1)Br 2 1.98385 -0.63024 15(v),26(g),24(g),14(v) 37(v),38(v),17(v) 7. LP ( 2)Br 2 1.93193 -0.30691 38(v),37(v),14(v),28(r) 32(r),30(r),34(r),15(v) 8. LP ( 3)Br 2 1.80948 -0.31109 36(v),20(v) 9. LP ( 1)Br 3 1.98384 -0.63024 15(v),14(v),30(g),28(g) 38(v),35(v),17(v) 10. LP ( 2)Br 3 1.93192 -0.30692 38(v),35(v),14(v),32(r) 24(r),15(v),26(r),34(r) 11. LP ( 1)Br 4 1.98385 -0.63024 14(v),34(g),32(g),37(v) 35(v),17(v),19(v) 12. LP ( 2)Br 4 1.93193 -0.30691 37(v),35(v),15(v),24(r) 28(r),30(r),26(r) 13. LP ( 3)Br 4 1.80949 -0.31109 36(v),20(v) 14. RY*( 1) B 1 0.02019 0.86447 15. RY*( 2) B 1 0.02019 0.86445 16. RY*( 3) B 1 0.00410 1.15687 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 1.32034 23. RY*( 1)Br 2 0.00059 0.59506 24. RY*( 2)Br 2 0.00056 6.37954 25. RY*( 3)Br 2 0.00037 0.50611 26. RY*( 4)Br 2 0.00003 12.55622 27. RY*( 1)Br 3 0.00059 0.59503 28. RY*( 2)Br 3 0.00056 6.37936 29. RY*( 3)Br 3 0.00038 0.50606 30. RY*( 4)Br 3 0.00003 12.55638 31. RY*( 1)Br 4 0.00059 0.59503 32. RY*( 2)Br 4 0.00056 6.37956 33. RY*( 3)Br 4 0.00037 0.50610 34. RY*( 4)Br 4 0.00003 12.55620 35. BD*( 1) B 1 -Br 2 0.07148 0.16525 36. BD*( 1) B 1 -Br 3 0.37454 -0.12456 16(g) 37. BD*( 2) B 1 -Br 3 0.07148 0.16526 38. BD*( 1) B 1 -Br 4 0.07148 0.16525 ------------------------------- Total Lewis 109.35261 ( 99.4115%) Valence non-Lewis 0.58898 ( 0.5354%) Rydberg non-Lewis 0.05841 ( 0.0531%) ------------------------------- Total unit 1 110.00000 (100.0000%) Charge unit 1 0.00000 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 --- -1.9018 -0.0001 0.0001 0.0002 1.5796 3.2831 Low frequencies --- 155.9053 155.9625 267.7047 Diagonal vibrational polarizability: 14.8812988 14.8763139 0.6891079 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 -- 155.9053 155.9625 267.7047 Red. masses -- 68.4259 68.4402 78.9183 Frc consts -- 0.9799 0.9808 3.3323 IR Inten -- 0.0860 0.0846 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.27 0.29 0.00 -0.28 0.27 0.00 0.00 0.00 0.00 2 35 0.09 0.51 0.00 0.53 -0.11 0.00 0.26 0.51 0.00 3 35 -0.51 -0.18 0.00 -0.16 0.49 0.00 0.31 -0.49 0.00 4 35 0.39 -0.36 0.00 -0.34 -0.41 0.00 -0.58 -0.03 0.00 4 5 6 A" A' A' Frequencies -- 377.6315 762.5634 762.8315 Red. masses -- 11.4470 11.7074 11.7069 Frc consts -- 0.9618 4.0111 4.0138 IR Inten -- 3.6517 319.6166 319.5367 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.82 0.57 0.00 -0.57 0.82 0.00 2 35 0.00 0.00 -0.05 -0.04 -0.06 0.00 -0.01 -0.04 0.00 3 35 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.04 -0.07 0.00 4 35 0.00 0.00 -0.05 -0.07 -0.01 0.00 0.04 -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 -- 1581.052651581.173113162.22576 X 0.82508 0.56501 0.00000 Y -0.56501 0.82508 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 14849.2 (Joules/Mol) 3.54905 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.31 224.40 385.17 543.33 1097.16 (Kelvin) 1097.54 Zero-point correction= 0.005656 (Hartree/Particle) Thermal correction to Energy= 0.010728 Thermal correction to Enthalpy= 0.011672 Thermal correction to Gibbs Free Energy= -0.026912 Sum of electronic and zero-point Energies= -64.430795 Sum of electronic and thermal Energies= -64.425722 Sum of electronic and thermal Enthalpies= -64.424778 Sum of electronic and thermal Free Energies= -64.463362 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.732 14.432 81.207 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 30.448 Vibrational 4.955 8.471 8.336 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 1.518 1.049 Q Log10(Q) Ln(Q) Total Bot 0.239070D+13 12.378525 28.502606 Total V=0 0.954983D+15 14.979996 34.492715 Vib (Bot) 0.154955D-01 -1.809794 -4.167206 Vib (Bot) 1 0.129833D+01 0.113386 0.261082 Vib (Bot) 2 0.129783D+01 0.113219 0.260697 Vib (Bot) 3 0.722762D+00 -0.141005 -0.324675 Vib (Bot) 4 0.479580D+00 -0.319139 -0.734845 Vib (V=0) 0.618980D+01 0.791677 1.822903 Vib (V=0) 1 0.189128D+01 0.276757 0.637256 Vib (V=0) 2 0.189082D+01 0.276650 0.637010 Vib (V=0) 3 0.137885D+01 0.139518 0.321253 Vib (V=0) 4 0.119282D+01 0.076574 0.176319 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.100648D+07 6.002806 13.821971 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000003253 -0.000009971 0.000000000 2 35 -0.000003931 0.000012979 0.000000000 3 35 0.000008932 0.000000074 0.000000000 4 35 -0.000008254 -0.000003081 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012979 RMS 0.000006133 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 0.22579 Y1 -0.00008 0.22585 Z1 0.00000 0.00000 0.05677 X2 -0.04291 -0.04549 0.00000 0.05716 Y2 -0.04552 -0.10759 0.00000 0.05943 0.14160 Z2 0.00000 0.00000 -0.01890 0.00000 0.00000 X3 -0.05201 0.05077 0.00000 0.00493 -0.00096 Y3 0.05075 -0.09858 0.00000 0.00416 -0.02904 Z3 0.00000 0.00000 -0.01893 0.00000 0.00000 X4 -0.13087 -0.00521 0.00000 -0.01918 -0.01294 Y4 -0.00515 -0.01968 0.00000 -0.01811 -0.00496 Z4 0.00000 0.00000 -0.01894 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00630 X3 0.00000 0.06901 Y3 0.00000 -0.06626 0.12980 Z3 0.00630 0.00000 0.00000 0.00632 X4 0.00000 -0.02193 0.01135 0.00000 0.17197 Y4 0.00000 0.01645 -0.00218 0.00000 0.00680 Z4 0.00630 0.00000 0.00000 0.00630 0.00000 Y4 Z4 Y4 0.02681 Z4 0.00000 0.00634 ITU= 0 Eigenvalues --- 0.06334 0.06340 0.07533 0.21403 0.35207 Eigenvalues --- 0.35225 Angle between quadratic step and forces= 46.85 degrees. ClnCor: largest displacement from symmetrization is 6.82D-14 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.97D-31 for atom 4. TrRot= -0.000001 0.000002 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 Y1 0.00009 -0.00001 0.00000 -0.00006 -0.00006 0.00003 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.67670 0.00000 0.00000 -0.00003 -0.00003 -1.67673 Y2 -3.24727 0.00001 0.00000 0.00004 0.00004 -3.24723 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.97395 0.00001 0.00000 0.00004 0.00004 -1.97391 Y3 3.07577 0.00000 0.00000 -0.00004 -0.00004 3.07573 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.65065 -0.00001 0.00000 -0.00003 -0.00003 3.65062 Y4 0.17148 0.00000 0.00000 0.00006 0.00006 0.17154 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-8.474082D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-105|Freq|RB3LYP|Gen|B1Br3|GP316|24-May-2018 |0||# freq b3lyp/GEN pseudo=read pop=(nbo,full) geom=connectivity||BBr 3 optimisation frequency||0,1|B,0.,0.000045,0.|Br,-0.887271,-1.71838,0 .|Br,-1.044571,1.627628,0.|Br,1.931842,0.090745,0.||Version=EM64W-G09R evD.01|State=1-A'|HF=-64.4364505|RMSD=2.927e-009|RMSF=6.133e-006|ZeroP oint=0.0056558|Thermal=0.0107281|Dipole=-0.0000477,0.0000669,0.|Dipole Deriv=1.8376654,0.0000496,0.,0.0001795,1.8376131,0.,0.,0.,0.1985088,-0 .365847,-0.3474535,0.,-0.3475179,-0.8592806,0.,0.,0.,-0.0661671,-0.435 0267,0.3873857,0.,0.3872977,-0.7899934,0.,0.,0.,-0.0661574,-1.0367917, -0.0399819,0.,-0.0399592,-0.1883391,0.,0.,0.,-0.0661843|Polar=62.76551 79,-0.0026032,62.7656857,0.,0.,14.6456056|PG=CS [SG(B1Br3)]|NImag=0||0 .22579073,-0.00007918,0.22584868,0.,0.,0.05677384,-0.04291238,-0.04548 694,0.,0.05716070,-0.04552427,-0.10759316,0.,0.05942816,0.14159525,0., 0.,-0.01890421,0.,0.,0.00629971,-0.05201086,0.05077237,0.,0.00492725,- 0.00095892,0.,0.06901043,0.05074851,-0.09857805,0.,0.00416390,-0.02904 472,0.,-0.06626219,0.12980242,0.,0.,-0.01892574,0.,0.,0.00630052,0.,0. ,0.00632493,-0.13086749,-0.00520624,0.,-0.01917556,-0.01294497,0.,-0.0 2192682,0.01134977,0.,0.17196987,-0.00514506,-0.01967746,0.,-0.0181051 3,-0.00495736,0.,0.01644875,-0.00217964,0.,0.00680144,0.02681447,0.,0. ,-0.01894389,0.,0.,0.00630398,0.,0.,0.00630029,0.,0.,0.00633962||-0.00 000325,0.00000997,0.,0.00000393,-0.00001298,0.,-0.00000893,-0.00000007 ,0.,0.00000825,0.00000308,0.|||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 15:03:17 2018.