Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9824. 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 21-May-2019 ****************************************** %chk=H:\3rdyearlab\ahl_bh3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=2,16=1,25=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; --------------------- BH3 frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19217 0. H 1.03245 -0.59609 0. H -1.03245 -0.59609 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192171 0.000000 3 1 0 1.032450 -0.596086 0.000000 4 1 0 -1.032450 -0.596086 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192171 0.000000 3 H 1.192171 2.064901 0.000000 4 H 1.192171 2.064901 2.064901 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192171 0.000000 3 1 0 1.032450 -0.596086 0.000000 4 1 0 -1.032450 -0.596086 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.2142342 235.2142342 117.6071171 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4269706687 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.19D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=992019. 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) = -26.6153235924 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0113 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 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=970043. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 8.58D+00 2.15D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.16D-15 1.11D-08 XBig12= 6.51D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.81D-05 4.87D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.82D-07 5.51D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.70D-10 7.99D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.69D-14 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 9.06D-17 Solved reduced A of dimension 45 with 9 vectors. Isotropic polarizability for W= 0.000000 13.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77135 -0.51256 -0.35081 -0.35081 Alpha virt. eigenvalues -- -0.06605 0.16846 0.17933 0.17933 0.38113 Alpha virt. eigenvalues -- 0.38113 0.44415 0.47380 0.90335 0.90335 Alpha virt. eigenvalues -- 0.91311 1.17085 1.17085 1.57615 1.62078 Alpha virt. eigenvalues -- 1.62078 2.00618 2.21200 2.39249 2.39249 Alpha virt. eigenvalues -- 2.55240 2.55240 3.00215 3.24523 3.24523 Alpha virt. eigenvalues -- 3.46254 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77135 -0.51256 -0.35081 -0.35081 -0.06605 1 1 B 1S 0.99266 -0.19936 0.00000 0.00000 0.00000 2 2S 0.05462 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40986 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40986 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48409 6 3S -0.01701 0.27976 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12739 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12739 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61547 10 4XX -0.00975 0.00898 0.00000 -0.02255 0.00000 11 4YY -0.00975 0.00898 0.00000 0.02255 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02604 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00070 0.16258 0.00000 0.28055 0.00000 17 2S 0.00307 0.11350 0.00000 0.29211 0.00000 18 3PX 0.00000 0.00000 0.00587 0.00000 0.00000 19 3PY -0.00032 -0.01021 0.00000 -0.00847 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16258 0.24296 -0.14028 0.00000 22 2S 0.00307 0.11350 0.25297 -0.14605 0.00000 23 3PX -0.00027 -0.00885 -0.00488 0.00621 0.00000 24 3PY 0.00016 0.00511 0.00621 0.00228 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16258 -0.24296 -0.14028 0.00000 27 2S 0.00307 0.11350 -0.25297 -0.14605 0.00000 28 3PX 0.00027 0.00885 -0.00488 -0.00621 0.00000 29 3PY 0.00016 0.00511 -0.00621 0.00228 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16846 0.17933 0.17933 0.38113 0.38113 1 1 B 1S -0.16529 0.00000 0.00000 0.00000 0.00000 2 2S 0.24493 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.31830 0.00000 -0.98416 0.00000 4 2PY 0.00000 0.00000 -0.31830 0.00000 -0.98416 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57239 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.84770 0.00000 1.34028 0.00000 8 3PY 0.00000 0.00000 -1.84770 0.00000 1.34028 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00875 0.00000 -0.02908 0.00000 0.03333 11 4YY 0.00875 0.00000 0.02908 0.00000 -0.03333 12 4ZZ 0.02882 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.03358 0.00000 0.03848 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07806 0.00000 0.11076 0.00000 -0.22069 17 2S -1.26424 0.00000 1.91925 0.00000 -0.10017 18 3PX 0.00000 0.02363 0.00000 0.00415 0.00000 19 3PY -0.00564 0.00000 0.00364 0.00000 0.03946 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07806 -0.09592 -0.05538 -0.19112 0.11035 22 2S -1.26424 -1.66212 -0.95962 -0.08675 0.05009 23 3PX -0.00489 0.00318 -0.01181 0.03063 -0.01529 24 3PY 0.00282 0.01181 -0.01681 -0.01529 0.01297 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07806 0.09592 -0.05538 0.19112 0.11035 27 2S -1.26424 1.66212 -0.95962 0.08675 0.05009 28 3PX 0.00489 0.00318 0.01181 0.03063 0.01529 29 3PY 0.00282 -0.01181 -0.01681 0.01529 0.01297 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.44415 0.47380 0.90335 0.90335 0.91311 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05074 2 2S 0.00000 -1.49860 0.00000 0.00000 -1.40818 3 2PX 0.00000 0.00000 0.59262 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59262 0.00000 5 2PZ 1.17923 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74787 0.00000 0.00000 3.38275 7 3PX 0.00000 0.00000 -1.46042 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.46042 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14030 0.00000 0.37098 0.15906 11 4YY 0.00000 -0.14030 0.00000 -0.37098 0.15906 12 4ZZ 0.00000 0.04424 0.00000 0.00000 -0.26105 13 4XY 0.00000 0.00000 0.42838 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.28174 0.00000 -0.84349 0.61221 17 2S 0.00000 -0.36599 0.00000 1.87743 -1.40644 18 3PX 0.00000 0.00000 0.04952 0.00000 0.00000 19 3PY 0.00000 -0.00438 0.00000 -0.07708 0.05330 20 3PZ 0.01329 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28174 -0.73048 0.42175 0.61221 22 2S 0.00000 -0.36599 1.62590 -0.93871 -1.40644 23 3PX 0.00000 -0.00379 -0.04543 0.05482 0.04616 24 3PY 0.00000 0.00219 0.05482 0.01787 -0.02665 25 3PZ 0.01329 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28174 0.73048 0.42175 0.61221 27 2S 0.00000 -0.36599 -1.62590 -0.93871 -1.40644 28 3PX 0.00000 0.00379 -0.04543 -0.05482 -0.04616 29 3PY 0.00000 0.00219 -0.05482 0.01787 -0.02665 30 3PZ 0.01329 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.17085 1.17085 1.57615 1.62078 1.62078 1 1 B 1S 0.00000 0.00000 0.06780 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01279 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.18716 4 2PY 0.00000 0.00000 0.00000 -0.18716 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57330 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.40429 8 3PY 0.00000 0.00000 0.00000 -0.40429 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42599 0.69906 0.00000 11 4YY 0.00000 0.00000 -0.42599 -0.69906 0.00000 12 4ZZ 0.00000 0.00000 1.08905 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.80721 14 4XZ 0.00000 0.86904 0.00000 0.00000 0.00000 15 4YZ 0.86904 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41378 0.74563 0.00000 17 2S 0.00000 0.00000 0.00186 -0.11388 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.28434 19 3PY 0.00000 0.00000 0.07634 0.15181 0.00000 20 3PZ 0.22780 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41378 -0.37281 0.64573 22 2S 0.00000 0.00000 0.00186 0.05694 -0.09863 23 3PX 0.00000 0.00000 0.06612 0.05739 0.18494 24 3PY 0.00000 0.00000 -0.03817 0.25121 0.05739 25 3PZ -0.11390 0.19728 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41378 -0.37281 -0.64573 27 2S 0.00000 0.00000 0.00186 0.05694 0.09863 28 3PX 0.00000 0.00000 -0.06612 -0.05739 0.18494 29 3PY 0.00000 0.00000 -0.03817 0.25121 -0.05739 30 3PZ -0.11390 -0.19728 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00618 2.21200 2.39249 2.39249 2.55240 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.29815 5 2PZ 0.00000 -0.17281 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.47784 9 3PZ 0.00000 -0.20016 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.34481 11 4YY 0.00000 0.00000 0.00000 0.00000 0.34481 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.61588 0.00000 15 4YZ 0.00000 0.00000 -0.61588 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14456 17 2S 0.00000 0.00000 0.00000 0.00000 0.59264 18 3PX 0.57798 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.34248 20 3PZ 0.00000 0.60454 0.83943 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07228 22 2S 0.00000 0.00000 0.00000 0.00000 -0.29632 23 3PX -0.28899 0.00000 0.00000 0.00000 0.49782 24 3PY -0.50054 0.00000 0.00000 0.00000 0.51977 25 3PZ 0.00000 0.60454 -0.41971 0.72696 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07228 27 2S 0.00000 0.00000 0.00000 0.00000 -0.29632 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.49782 29 3PY 0.50054 0.00000 0.00000 0.00000 0.51977 30 3PZ 0.00000 0.60454 -0.41971 -0.72696 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55240 3.00215 3.24523 3.24523 3.46254 1 1 B 1S 0.00000 -0.13569 0.00000 0.00000 -0.45582 2 2S 0.00000 1.19205 0.00000 0.00000 4.04093 3 2PX -0.29815 0.00000 -0.97652 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.97652 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84592 0.00000 0.00000 0.72724 7 3PX -0.47784 0.00000 -0.18124 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18124 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.13968 0.00000 -0.94193 -2.35331 11 4YY 0.00000 0.13968 0.00000 0.94193 -2.35331 12 4ZZ 0.00000 -0.79508 0.00000 0.00000 -1.89182 13 4XY -0.39816 0.00000 1.08764 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.24800 0.00000 -0.66418 0.31091 17 2S 0.00000 -0.45658 0.00000 -0.39130 -0.16907 18 3PX 0.80719 0.00000 -0.30375 0.00000 0.00000 19 3PY 0.00000 0.74052 0.00000 1.07828 -0.30155 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.12520 -0.24800 0.57520 0.33209 0.31091 22 2S 0.51324 -0.45658 0.33888 0.19565 -0.16907 23 3PX -0.05506 0.64131 -0.88465 -0.33538 -0.26115 24 3PY 0.49782 -0.37026 0.33538 0.49739 0.15078 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.12520 -0.24800 -0.57520 0.33209 0.31091 27 2S -0.51324 -0.45658 -0.33888 0.19565 -0.16907 28 3PX -0.05506 -0.64131 -0.88465 0.33538 0.26115 29 3PY -0.49782 -0.37026 -0.33538 0.49739 0.15078 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05024 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33596 4 2PY 0.00000 0.00000 0.00000 0.33596 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14532 0.18420 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10442 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10442 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02293 0.00491 0.00000 -0.01849 0.00000 11 4YY -0.02293 0.00491 0.00000 0.01849 0.00000 12 4ZZ -0.01481 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02134 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.06621 0.10805 0.00000 0.22997 0.00000 17 2S -0.03916 0.07582 0.00000 0.23944 0.00000 18 3PX 0.00000 0.00000 0.00481 0.00000 0.00000 19 3PY 0.00345 -0.00683 0.00000 -0.00694 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06621 0.10805 0.19916 -0.11499 0.00000 22 2S -0.03916 0.07582 0.20736 -0.11972 0.00000 23 3PX 0.00298 -0.00591 -0.00400 0.00509 0.00000 24 3PY -0.00172 0.00341 0.00509 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06621 0.10805 -0.19916 -0.11499 0.00000 27 2S -0.03916 0.07582 -0.20736 -0.11972 0.00000 28 3PX -0.00298 0.00591 -0.00400 -0.00509 0.00000 29 3PY -0.00172 0.00341 -0.00509 0.00187 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15711 7 3PX 0.00000 0.03246 8 3PY 0.00000 0.00000 0.03246 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00536 0.00000 -0.00575 0.00000 0.00137 11 4YY 0.00536 0.00000 0.00575 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 -0.00663 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.09099 0.00000 0.07148 0.00000 -0.00972 17 2S 0.06340 0.00000 0.07442 0.00000 -0.01120 18 3PX 0.00000 0.00149 0.00000 0.00000 0.00000 19 3PY -0.00570 0.00000 -0.00216 0.00000 0.00020 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09099 0.06190 -0.03574 0.00000 0.00926 22 2S 0.06340 0.06445 -0.03721 0.00000 0.00857 23 3PX -0.00494 -0.00124 0.00158 0.00000 -0.00043 24 3PY 0.00285 0.00158 0.00058 0.00000 -0.00001 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09099 -0.06190 -0.03574 0.00000 0.00926 27 2S 0.06340 -0.06445 -0.03721 0.00000 0.00857 28 3PX 0.00494 -0.00124 -0.00158 0.00000 0.00043 29 3PY 0.00285 -0.00158 0.00058 0.00000 -0.00001 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00004 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01559 -0.00433 0.00000 0.00000 0.00000 17 2S 0.01515 -0.00309 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000 19 3PY -0.00056 0.00028 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00339 -0.00433 -0.01265 0.00000 0.00000 22 2S -0.00461 -0.00309 -0.01317 0.00000 0.00000 23 3PX 0.00013 0.00024 0.00025 0.00000 0.00000 24 3PY 0.00019 -0.00014 -0.00032 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00339 -0.00433 0.01265 0.00000 0.00000 27 2S -0.00461 -0.00309 0.01317 0.00000 0.00000 28 3PX -0.00013 -0.00024 0.00025 0.00000 0.00000 29 3PY 0.00019 -0.00014 0.00032 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21029 17 2S 0.20080 0.19643 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00807 -0.00727 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02584 -0.04505 0.00285 -0.00095 0.00000 22 2S -0.04505 -0.05954 0.00297 0.00015 0.00000 23 3PX 0.00061 0.00162 -0.00006 0.00008 0.00000 24 3PY 0.00294 0.00249 0.00007 -0.00014 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04505 -0.00285 -0.00095 0.00000 27 2S -0.04505 -0.05954 -0.00297 0.00015 0.00000 28 3PX -0.00061 -0.00162 -0.00006 -0.00008 0.00000 29 3PY 0.00294 0.00249 -0.00007 -0.00014 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21029 22 2S 0.20080 0.19643 23 3PX -0.00699 -0.00629 0.00028 24 3PY 0.00404 0.00363 -0.00012 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04505 -0.00224 -0.00200 0.00000 27 2S -0.04505 -0.05954 -0.00135 -0.00265 0.00000 28 3PX 0.00224 0.00135 -0.00019 0.00000 0.00000 29 3PY -0.00200 -0.00265 0.00000 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21029 27 2S 0.20080 0.19643 28 3PX 0.00699 0.00629 0.00028 29 3PY 0.00404 0.00363 0.00012 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05024 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33596 4 2PY 0.00000 0.00000 0.00000 0.33596 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15616 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06512 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06512 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00355 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00355 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00722 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00196 0.03035 0.00000 0.09269 0.00000 17 2S -0.00421 0.03986 0.00000 0.08682 0.00000 18 3PX 0.00000 0.00000 0.00071 0.00000 0.00000 19 3PY -0.00013 0.00167 0.00000 0.00216 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00196 0.03035 0.06951 0.02317 0.00000 22 2S -0.00421 0.03986 0.06511 0.02170 0.00000 23 3PX -0.00010 0.00125 0.00079 0.00101 0.00000 24 3PY -0.00003 0.00042 0.00101 0.00006 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00196 0.03035 0.06951 0.02317 0.00000 27 2S -0.00421 0.03986 0.06511 0.02170 0.00000 28 3PX -0.00010 0.00125 0.00079 0.00101 0.00000 29 3PY -0.00003 0.00042 0.00101 0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15711 7 3PX 0.00000 0.03246 8 3PY 0.00000 0.00000 0.03246 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00338 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00338 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00449 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03080 0.00000 0.03287 0.00000 -0.00094 17 2S 0.04375 0.00000 0.04612 0.00000 -0.00395 18 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 19 3PY 0.00074 0.00000 0.00005 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03080 0.02465 0.00822 0.00000 0.00353 22 2S 0.04375 0.03459 0.01153 0.00000 0.00381 23 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 24 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03080 0.02465 0.00822 0.00000 0.00353 27 2S 0.04375 0.03459 0.01153 0.00000 0.00381 28 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 29 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00001 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00742 -0.00042 0.00000 0.00000 0.00000 17 2S 0.00720 -0.00109 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 19 3PY 0.00023 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 22 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 23 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 24 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 27 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 28 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 29 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21029 17 2S 0.13219 0.19643 18 3PX 0.00000 0.00000 0.00007 19 3PY 0.00000 0.00000 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 22 2S -0.00403 -0.01744 0.00010 -0.00001 0.00000 23 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -0.01744 0.00010 -0.00001 0.00000 28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21029 22 2S 0.13219 0.19643 23 3PX 0.00000 0.00000 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -0.01744 0.00009 0.00000 0.00000 28 3PX 0.00001 0.00009 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21029 27 2S 0.13219 0.19643 28 3PX 0.00000 0.00000 0.00028 29 3PY 0.00000 0.00000 0.00000 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59342 3 2PX 0.67464 4 2PY 0.67464 5 2PZ 0.00000 6 3S 0.51251 7 3PX 0.21652 8 3PY 0.21652 9 3PZ 0.00000 10 4XX 0.01591 11 4YY 0.01591 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52497 17 2S 0.50036 18 3PX 0.00115 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52497 22 2S 0.50036 23 3PX 0.00405 24 3PY 0.00212 25 3PZ 0.00000 26 4 H 1S 0.52497 27 2S 0.50036 28 3PX 0.00405 29 3PY 0.00212 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.672968 0.410840 0.410840 0.410840 2 H 0.410840 0.671516 -0.025426 -0.025426 3 H 0.410840 -0.025426 0.671516 -0.025426 4 H 0.410840 -0.025426 -0.025426 0.671516 Mulliken charges: 1 1 B 0.094511 2 H -0.031504 3 H -0.031504 4 H -0.031504 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513631 2 H -0.171202 3 H -0.171208 4 H -0.171208 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0166 YY= -9.0166 ZZ= -6.9769 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1134 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1134 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5292 YYYY= -22.5292 ZZZZ= -6.6215 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5097 XXZZ= -5.0894 YYZZ= -5.0894 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426970668720D+00 E-N=-7.542706143827D+01 KE= 2.631838862191D+01 Symmetry A1 KE= 2.486169567664D+01 Symmetry A2 KE= 5.917719671255D-34 Symmetry B1 KE= 1.456692945270D+00 Symmetry B2 KE= 3.775384715146D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771353 10.797541 2 (A1')--O -0.512560 0.904960 3 (E')--O -0.350809 0.728346 4 (E')--O -0.350809 0.728346 5 (A2")--V -0.066047 0.640351 6 (A1')--V 0.168456 0.934965 7 (E')--V 0.179325 0.644510 8 (E')--V 0.179325 0.644510 9 (E')--V 0.381126 1.276214 10 (E')--V 0.381126 1.276214 11 (A2")--V 0.444148 1.575603 12 (A1')--V 0.473803 1.100060 13 (E')--V 0.903352 2.068475 14 (E')--V 0.903352 2.068475 15 (A1')--V 0.913111 2.206348 16 (E")--V 1.170850 1.998420 17 (E")--V 1.170850 1.998420 18 (A1')--V 1.576150 2.551618 19 (E')--V 1.620777 2.663004 20 (E')--V 1.620777 2.663004 21 (A2')--V 2.006179 2.767834 22 (A2")--V 2.211999 2.992539 23 (E")--V 2.392491 3.186916 24 (E")--V 2.392491 3.186916 25 (E')--V 2.552398 3.394488 26 (E')--V 2.552398 3.394488 27 (A1')--V 3.002155 4.298058 28 (E')--V 3.245226 4.546751 29 (E')--V 3.245226 4.546751 30 (A1')--V 3.462541 7.478341 Total kinetic energy from orbitals= 2.631838862191D+01 Exact polarizability: 15.865 0.000 15.865 0.000 0.000 8.183 Approx polarizability: 18.725 0.000 18.725 0.000 0.000 10.592 ******************************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: BH3 frequency and MOs Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68883 2 B 1 S Val( 2S) 0.98283 -0.10384 3 B 1 S Ryd( 3S) 0.00000 0.54802 4 B 1 S Ryd( 4S) 0.00000 3.40500 5 B 1 px Val( 2p) 0.85875 0.10704 6 B 1 px Ryd( 3p) 0.00000 0.37499 7 B 1 py Val( 2p) 0.85875 0.10704 8 B 1 py Ryd( 3p) 0.00000 0.37499 9 B 1 pz Val( 2p) 0.00000 -0.03566 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01352 12 B 1 dxz Ryd( 3d) 0.00000 1.39260 13 B 1 dyz Ryd( 3d) 0.00000 1.39260 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01352 15 B 1 dz2 Ryd( 3d) 0.00060 1.67372 16 H 2 S Val( 1S) 1.09854 -0.03973 17 H 2 S Ryd( 2S) 0.00012 0.73980 18 H 2 px Ryd( 2p) 0.00001 2.25992 19 H 2 py Ryd( 2p) 0.00045 2.89205 20 H 2 pz Ryd( 2p) 0.00000 2.18379 21 H 3 S Val( 1S) 1.09854 -0.03973 22 H 3 S Ryd( 2S) 0.00012 0.73980 23 H 3 px Ryd( 2p) 0.00034 2.73401 24 H 3 py Ryd( 2p) 0.00012 2.41795 25 H 3 pz Ryd( 2p) 0.00000 2.18379 26 H 4 S Val( 1S) 1.09854 -0.03973 27 H 4 S Ryd( 2S) 0.00012 0.73980 28 H 4 px Ryd( 2p) 0.00034 2.73401 29 H 4 py Ryd( 2p) 0.00012 2.41795 30 H 4 pz Ryd( 2p) 0.00000 2.18379 WARNING: Population inversion found on atom B 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29737 1.99964 2.70033 0.00266 4.70263 H 2 -0.09912 0.00000 1.09854 0.00059 1.09912 H 3 -0.09912 0.00000 1.09854 0.00059 1.09912 H 4 -0.09912 0.00000 1.09854 0.00059 1.09912 ======================================================================= * Total * 0.00000 1.99964 5.99594 0.00442 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9820% of 2) Valence 5.99594 ( 99.9323% of 6) Natural Minimal Basis 7.99558 ( 99.9448% of 8) Natural Rydberg Basis 0.00442 ( 0.0552% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.72) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) 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 7.99445 0.00555 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99481 ( 99.913% of 6) ================== ============================ Total Lewis 7.99445 ( 99.931% of 8) ----------------------------------------------------- Valence non-Lewis 0.00513 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00555 ( 0.069% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99827) BD ( 1) B 1 - H 2 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0282 -0.0142 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0203 0.0000 2. (1.99827) BD ( 1) B 1 - H 3 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 3. (1.99827) BD ( 1) B 1 - H 4 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 4. (1.99964) 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 0.0000 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 15. (0.00001) RY*(10) B 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 16. (0.00013) RY*( 1) H 2 s( 99.53%)p 0.00( 0.47%) -0.0013 0.9976 0.0000 -0.0689 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 0.52%)p99.99( 99.48%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 99.53%)p 0.00( 0.47%) -0.0013 0.9976 -0.0597 0.0345 0.0000 21. (0.00000) RY*( 2) H 3 s( 0.39%)p99.99( 99.61%) 22. (0.00001) RY*( 3) H 3 s( 0.13%)p99.99( 99.87%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 99.53%)p 0.00( 0.47%) -0.0013 0.9976 0.0597 0.0345 0.0000 25. (0.00000) RY*( 2) H 4 s( 0.39%)p99.99( 99.61%) 26. (0.00001) RY*( 3) H 4 s( 0.13%)p99.99( 99.87%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00171) BD*( 1) B 1 - H 2 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0282 -0.0142 ( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0203 0.0000 29. (0.00171) BD*( 1) B 1 - H 3 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0142 ( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 30. (0.00171) BD*( 1) B 1 - H 4 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0142 ( 45.04%) -0.6711* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 4. CR ( 1) B 1 / 16. RY*( 1) H 2 0.57 7.45 0.058 4. CR ( 1) B 1 / 20. RY*( 1) H 3 0.57 7.45 0.058 4. CR ( 1) B 1 / 24. RY*( 1) H 4 0.57 7.45 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99827 -0.43092 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99827 -0.43092 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99827 -0.43092 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68886 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54802 6. RY*( 1) B 1 0.00000 3.40500 7. RY*( 2) B 1 0.00000 0.37499 8. RY*( 3) B 1 0.00000 0.37499 9. RY*( 4) B 1 0.00000 -0.03566 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00318 12. RY*( 7) B 1 0.00000 1.39260 13. RY*( 8) B 1 0.00000 1.39260 14. RY*( 9) B 1 0.00000 2.00318 15. RY*( 10) B 1 0.00001 1.66972 16. RY*( 1) H 2 0.00013 0.75925 17. RY*( 2) H 2 0.00001 2.25992 18. RY*( 3) H 2 0.00000 2.87017 19. RY*( 4) H 2 0.00000 2.18379 20. RY*( 1) H 3 0.00013 0.75925 21. RY*( 2) H 3 0.00000 2.71813 22. RY*( 3) H 3 0.00001 2.41196 23. RY*( 4) H 3 0.00000 2.18379 24. RY*( 1) H 4 0.00013 0.75925 25. RY*( 2) H 4 0.00000 2.71813 26. RY*( 3) H 4 0.00001 2.41196 27. RY*( 4) H 4 0.00000 2.18379 28. BD*( 1) B 1 - H 2 0.00171 0.43860 29. BD*( 1) B 1 - H 3 0.00171 0.43860 30. BD*( 1) B 1 - H 4 0.00171 0.43860 ------------------------------- Total Lewis 7.99445 ( 99.9306%) Valence non-Lewis 0.00513 ( 0.0642%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 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 --- -28.3881 -26.4571 -26.4538 -0.0055 0.1739 0.4193 Low frequencies --- 1162.7284 1213.0022 1213.0049 Diagonal vibrational polarizability: 0.7174975 0.7173973 1.8427775 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 A2" E' E' Frequencies -- 1162.7284 1213.0022 1213.0049 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9981 0.9598 0.9598 IR Inten -- 92.5756 14.0427 14.0463 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00 4 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00 4 5 6 A1' E' E' Frequencies -- 2583.2097 2716.4699 2716.4710 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9624 4.9014 4.9014 IR Inten -- 0.0000 126.2977 126.2881 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.67276 7.67276 15.34551 X -0.44721 0.89443 0.00000 Y 0.89443 0.44721 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28849 11.28849 5.64424 Rotational constants (GHZ): 235.21423 235.21423 117.60712 Zero-point vibrational energy 69412.6 (Joules/Mol) 16.59002 (Kcal/Mol) Vibrational temperatures: 1672.90 1745.24 1745.24 3716.66 3908.39 (Kelvin) 3908.39 Zero-point correction= 0.026438 (Hartree/Particle) Thermal correction to Energy= 0.029322 Thermal correction to Enthalpy= 0.030266 Thermal correction to Gibbs Free Energy= 0.008887 Sum of electronic and zero-point Energies= -26.588886 Sum of electronic and thermal Energies= -26.586002 Sum of electronic and thermal Enthalpies= -26.585058 Sum of electronic and thermal Free Energies= -26.606437 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.400 6.588 44.996 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.005 Vibrational 16.622 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.817234D-04 -4.087654 -9.412171 Total V=0 0.118277D+09 8.072899 18.588537 Vib (Bot) 0.697490D-12 -12.156462 -27.991288 Vib (V=0) 0.100946D+01 0.004091 0.009420 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567071D+02 1.753637 4.037899 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000077815 0.000000000 3 1 0.000067390 -0.000038908 0.000000000 4 1 -0.000067390 -0.000038908 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077815 RMS 0.000038908 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 0.41933 Y1 0.00000 0.41933 Z1 0.00000 0.00000 0.12135 X2 -0.04034 0.00000 0.00000 0.03342 Y2 0.00000 -0.23922 0.00000 0.00000 0.25085 Z2 0.00000 0.00000 -0.04045 0.00000 0.00000 X3 -0.18950 0.08612 0.00000 0.00346 -0.00125 Y3 0.08612 -0.09006 0.00000 0.01732 -0.00582 Z3 0.00000 0.00000 -0.04045 0.00000 0.00000 X4 -0.18950 -0.08612 0.00000 0.00346 0.00125 Y4 -0.08612 -0.09006 0.00000 -0.01732 -0.00582 Z4 0.00000 0.00000 -0.04045 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01347 X3 0.00000 0.19650 Y3 0.00000 -0.09415 0.08778 Z3 0.01349 0.00000 0.00000 0.01347 X4 0.00000 -0.01045 -0.00928 0.00000 0.19650 Y4 0.00000 0.00928 0.00810 0.00000 0.09415 Z4 0.01349 0.00000 0.00000 0.01349 0.00000 Y4 Z4 Y4 0.08778 Z4 0.00000 0.01347 ITU= 0 Eigenvalues --- 0.07543 0.07543 0.13863 0.25450 0.56299 Eigenvalues --- 0.56299 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 4.53D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.25288 0.00008 0.00000 0.00031 0.00031 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95105 0.00007 0.00000 0.00026 0.00026 1.95131 Y3 -1.12644 -0.00004 0.00000 -0.00015 -0.00015 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95105 -0.00007 0.00000 -0.00026 -0.00026 -1.95131 Y4 -1.12644 -0.00004 0.00000 -0.00015 -0.00015 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-3.568810D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-020|Freq|RB3LYP|6-31G(d,p)|B1H3|AHL3617 |21-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||BH3 frequency and MOs||0,1|B,0.,0.,0.|H,0.0000000022,1.19217112,0. |H,1.0324504745,-0.5960855619,0.|H,-1.0324504767,-0.5960855581,0.||Ver sion=EM64W-G09RevD.01|State=1-A1'|HF=-26.6153236|RMSD=1.318e-009|RMSF= 3.891e-005|ZeroPoint=0.0264379|Thermal=0.0293218|Dipole=0.,0.,0.|Dipol eDeriv=0.5331621,0.,0.,0.,0.5331102,0.,0.,0.,0.4746195,-0.0876652,0.,0 .,0.,-0.2677458,0.,0.,0.,-0.1581956,-0.222737,0.0779686,0.,0.0779607,- 0.1326838,0.,0.,0.,-0.1582038,-0.222737,-0.0779686,0.,-0.0779607,-0.13 26838,0.,0.,0.,-0.1582038|Polar=15.8652517,0.,15.8653448,0.,0.,8.18328 37|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41932890,0.,0.41932878,0.,0.,0.1 2135254,-0.04033678,0.,0.,0.03341866,0.,-0.23921903,0.,0.,0.25085378,0 .,0.,-0.04045343,0.,0.,0.01346668,-0.18949727,0.08611889,0.,0.00345839 ,-0.00125039,0.,0.19649500,0.08611855,-0.09005611,0.,0.01731532,-0.005 81671,0.,-0.09415217,0.08777744,0.,0.,-0.04045149,0.,0.,0.01349337,0., 0.,0.01346668,-0.18949727,-0.08611889,0.,0.00345839,0.00125039,0.,-0.0 1045425,-0.00928285,0.,0.19649500,-0.08611855,-0.09005611,0.,-0.017315 32,-0.00581671,0.,0.00928285,0.00809593,0.,0.09415217,0.08777744,0.,0. ,-0.04045149,0.,0.,0.01349337,0.,0.,0.01349337,0.,0.,0.01346668||0.,0. ,0.,0.,-0.00007782,0.,-0.00006739,0.00003891,0.,0.00006739,0.00003891, 0.|||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 13:41:48 2019.