Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5716. 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 13-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jj1516\Desktop\Y2 MO Lab\Trial 2\BH3\JOJ_BH3_OPT2_631G _D3h_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 Opt 2 6-31G (D3h imposed) Frequency and MOs ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19219 0. H 1.03247 -0.59609 0. H -1.03247 -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 1.192188 0.000000 3 1 0 1.032465 -0.596094 0.000000 4 1 0 -1.032465 -0.596094 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192188 0.000000 3 H 1.192188 2.064930 0.000000 4 H 1.192188 2.064930 2.064930 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 1.192188 0.000000 3 1 0 -1.032465 -0.596094 0.000000 4 1 0 1.032465 -0.596094 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.2075735 235.2075735 117.6037868 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 7.4268655114 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) = -26.6153235995 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= 8.61D-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 -- -6.77136 -0.51256 -0.35081 -0.35081 Alpha virt. eigenvalues -- -0.06605 0.16845 0.17932 0.17932 0.38113 Alpha virt. eigenvalues -- 0.38113 0.44415 0.47381 0.90334 0.90334 Alpha virt. eigenvalues -- 0.91310 1.17085 1.17085 1.57614 1.62076 Alpha virt. eigenvalues -- 1.62076 2.00618 2.21199 2.39247 2.39247 Alpha virt. eigenvalues -- 2.55237 2.55237 3.00212 3.24519 3.24519 Alpha virt. eigenvalues -- 3.46256 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77136 -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 0.00000 0.40985 0.00000 4 2PY 0.00000 0.00000 0.40985 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48409 6 3S -0.01701 0.27977 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12739 0.00000 8 3PY 0.00000 0.00000 0.12739 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61547 10 4XX -0.00975 0.00898 -0.02255 0.00000 0.00000 11 4YY -0.00975 0.00898 0.02255 0.00000 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.02604 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 0.28055 0.00000 0.00000 17 2S 0.00307 0.11350 0.29211 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00587 0.00000 19 3PY -0.00032 -0.01021 -0.00847 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16258 -0.14028 -0.24296 0.00000 22 2S 0.00307 0.11350 -0.14605 -0.25297 0.00000 23 3PX 0.00027 0.00885 -0.00621 -0.00488 0.00000 24 3PY 0.00016 0.00511 0.00228 -0.00621 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16258 -0.14028 0.24296 0.00000 27 2S 0.00307 0.11350 -0.14605 0.25297 0.00000 28 3PX -0.00027 -0.00885 0.00621 -0.00488 0.00000 29 3PY 0.00016 0.00511 0.00228 0.00621 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 -- 0.16845 0.17932 0.17932 0.38113 0.38113 1 1 B 1S -0.16529 0.00000 0.00000 0.00000 0.00000 2 2S 0.24494 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.31832 0.00000 -0.98417 4 2PY 0.00000 -0.31832 0.00000 -0.98417 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57228 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.84765 0.00000 1.34032 8 3PY 0.00000 -1.84765 0.00000 1.34032 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00875 -0.02908 0.00000 0.03333 0.00000 11 4YY 0.00875 0.02908 0.00000 -0.03333 0.00000 12 4ZZ 0.02882 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03358 0.00000 0.03849 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 -0.07807 0.11076 0.00000 -0.22069 0.00000 17 2S -1.26420 1.91919 0.00000 -0.10021 0.00000 18 3PX 0.00000 0.00000 0.02363 0.00000 0.00415 19 3PY -0.00564 0.00364 0.00000 0.03946 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07807 -0.05538 0.09592 0.11034 0.19112 22 2S -1.26420 -0.95960 1.66207 0.05011 0.08679 23 3PX 0.00489 0.01181 0.00318 0.01529 0.03063 24 3PY 0.00282 -0.01681 -0.01181 0.01298 0.01529 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07807 -0.05538 -0.09592 0.11034 -0.19112 27 2S -1.26420 -0.95960 -1.66207 0.05011 -0.08679 28 3PX -0.00489 -0.01181 0.00318 -0.01529 0.03063 29 3PY 0.00282 -0.01681 0.01181 0.01298 -0.01529 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 0.47381 0.90334 0.90334 0.91310 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05074 2 2S 0.00000 -1.49861 0.00000 0.00000 -1.40817 3 2PX 0.00000 0.00000 0.00000 -0.59261 0.00000 4 2PY 0.00000 0.00000 0.59261 0.00000 0.00000 5 2PZ 1.17923 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74783 0.00000 0.00000 3.38268 7 3PX 0.00000 0.00000 0.00000 1.46039 0.00000 8 3PY 0.00000 0.00000 -1.46039 0.00000 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14030 0.37097 0.00000 0.15905 11 4YY 0.00000 -0.14030 -0.37097 0.00000 0.15905 12 4ZZ 0.00000 0.04424 0.00000 0.00000 -0.26104 13 4XY 0.00000 0.00000 0.00000 -0.42836 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 -0.84350 0.00000 0.61221 17 2S 0.00000 -0.36598 1.87740 0.00000 -1.40642 18 3PX 0.00000 0.00000 0.00000 -0.04952 0.00000 19 3PY 0.00000 -0.00438 -0.07707 0.00000 0.05329 20 3PZ 0.01329 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28174 0.42175 -0.73049 0.61221 22 2S 0.00000 -0.36598 -0.93870 1.62587 -1.40642 23 3PX 0.00000 0.00379 -0.05481 0.04542 -0.04615 24 3PY 0.00000 0.00219 0.01787 0.05481 -0.02665 25 3PZ 0.01329 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28174 0.42175 0.73049 0.61221 27 2S 0.00000 -0.36598 -0.93870 -1.62587 -1.40642 28 3PX 0.00000 -0.00379 0.05481 0.04542 0.04615 29 3PY 0.00000 0.00219 0.01787 -0.05481 -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 1.57614 1.62076 1.62076 1 1 B 1S 0.00000 0.00000 0.06780 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01276 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18713 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18713 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 -0.40430 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40430 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42599 0.00000 0.69907 11 4YY 0.00000 0.00000 -0.42599 0.00000 -0.69907 12 4ZZ 0.00000 0.00000 1.08904 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80721 0.00000 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 0.41376 0.00000 0.74561 17 2S 0.00000 0.00000 0.00186 0.00000 -0.11387 18 3PX 0.00000 0.00000 0.00000 0.28434 0.00000 19 3PY 0.00000 0.00000 0.07634 0.00000 0.15181 20 3PZ 0.22780 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41376 -0.64572 -0.37281 22 2S 0.00000 0.00000 0.00186 0.09862 0.05694 23 3PX 0.00000 0.00000 -0.06612 0.18494 -0.05739 24 3PY 0.00000 0.00000 -0.03817 -0.05739 0.25121 25 3PZ -0.11390 -0.19728 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41376 0.64572 -0.37281 27 2S 0.00000 0.00000 0.00186 -0.09862 0.05694 28 3PX 0.00000 0.00000 0.06612 0.18494 0.05739 29 3PY 0.00000 0.00000 -0.03817 0.05739 0.25121 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 2.21199 2.39247 2.39247 2.55237 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 -0.29813 5 2PZ 0.00000 -0.17279 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 -0.47785 9 3PZ 0.00000 -0.20016 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.34480 11 4YY 0.00000 0.00000 0.00000 0.00000 0.34480 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 0.61586 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61586 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 -0.34247 20 3PZ 0.00000 0.60454 0.00000 0.83942 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 -0.49781 24 3PY 0.50054 0.00000 0.00000 0.00000 0.51977 25 3PZ 0.00000 0.60454 0.72696 -0.41971 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 0.49781 29 3PY -0.50054 0.00000 0.00000 0.00000 0.51977 30 3PZ 0.00000 0.60454 -0.72696 -0.41971 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55237 3.00212 3.24519 3.24519 3.46256 1 1 B 1S 0.00000 -0.13571 0.00000 0.00000 -0.45581 2 2S 0.00000 1.19212 0.00000 0.00000 4.04092 3 2PX -0.29813 0.00000 -0.97646 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.97646 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84597 0.00000 0.00000 0.72718 7 3PX -0.47785 0.00000 -0.18126 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18126 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.13959 0.00000 -0.94190 -2.35330 11 4YY 0.00000 0.13959 0.00000 0.94190 -2.35330 12 4ZZ 0.00000 -0.79514 0.00000 0.00000 -1.89180 13 4XY -0.39814 0.00000 1.08761 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 -0.24797 0.00000 -0.66413 0.31090 17 2S 0.00000 -0.45659 0.00000 -0.39131 -0.16904 18 3PX 0.80718 0.00000 -0.30374 0.00000 0.00000 19 3PY 0.00000 0.74050 0.00000 1.07827 -0.30158 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.12520 -0.24797 -0.57515 0.33206 0.31090 22 2S -0.51324 -0.45659 -0.33888 0.19565 -0.16904 23 3PX -0.05505 -0.64129 -0.88464 0.33538 0.26118 24 3PY -0.49781 -0.37025 -0.33538 0.49737 0.15079 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.12520 -0.24797 0.57515 0.33206 0.31090 27 2S 0.51324 -0.45659 0.33888 0.19565 -0.16904 28 3PX -0.05505 0.64129 -0.88464 -0.33538 -0.26118 29 3PY 0.49781 -0.37025 0.33538 0.49737 0.15079 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 -0.11498 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 -0.11498 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 0.15712 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 0.21028 17 2S 0.20080 0.19644 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 -0.05955 -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 -0.05955 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 0.21028 22 2S 0.20080 0.19644 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 -0.05955 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 0.21028 27 2S 0.20080 0.19644 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 0.09268 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 0.15712 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 0.02466 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 0.02466 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 0.21028 17 2S 0.13219 0.19644 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 0.21028 22 2S 0.13219 0.19644 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 0.21028 27 2S 0.13219 0.19644 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 0.67463 4 2PY 0.67463 5 2PZ 0.00000 6 3S 0.51252 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 3.672974 0.410837 0.410837 0.410837 2 H 0.410837 0.671519 -0.025426 -0.025426 3 H 0.410837 -0.025426 0.671519 -0.025426 4 H 0.410837 -0.025426 -0.025426 0.671519 Mulliken charges: 1 1 B 0.094514 2 H -0.031505 3 H -0.031505 4 H -0.031505 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513636 2 H -0.171204 3 H -0.171210 4 H -0.171210 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8213 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= -6.9770 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= -22.5298 YYYY= -22.5298 ZZZZ= -6.6216 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5099 XXZZ= -5.0895 YYZZ= -5.0895 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426865511426D+00 E-N=-7.542680985719D+01 KE= 2.631833761013D+01 Symmetry A1 KE= 2.486166240932D+01 Symmetry A2 KE= 5.917381661557D-34 Symmetry B1 KE= 1.456675200813D+00 Symmetry B2 KE= 3.775272211010D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771358 10.797543 2 (A1')--O -0.512557 0.904951 3 (E')--O -0.350807 0.728338 4 (E')--O -0.350807 0.728338 5 (A2")--V -0.066048 0.640352 6 (A1')--V 0.168448 0.934976 7 (E')--V 0.179321 0.644519 8 (E')--V 0.179321 0.644519 9 (E')--V 0.381129 1.276220 10 (E')--V 0.381129 1.276220 11 (A2")--V 0.444147 1.575603 12 (A1')--V 0.473807 1.100067 13 (E')--V 0.903345 2.068468 14 (E')--V 0.903345 2.068468 15 (A1')--V 0.913099 2.206330 16 (E")--V 1.170851 1.998418 17 (E")--V 1.170851 1.998418 18 (A1')--V 1.576137 2.551594 19 (E')--V 1.620759 2.662975 20 (E')--V 1.620759 2.662975 21 (A2')--V 2.006179 2.767831 22 (A2")--V 2.211990 2.992524 23 (E")--V 2.392474 3.186897 24 (E")--V 2.392474 3.186897 25 (E')--V 2.552369 3.394451 26 (E')--V 2.552369 3.394451 27 (A1')--V 3.002118 4.298085 28 (E')--V 3.245187 4.546681 29 (E')--V 3.245187 4.546681 30 (A1')--V 3.462556 7.478287 Total kinetic energy from orbitals= 2.631833761013D+01 Exact polarizability: 15.866 0.000 15.866 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 Opt 2 6-31G (D3h imposed) 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 -6.68884 2 B 1 S Val( 2S) 0.98284 -0.10386 3 B 1 S Ryd( 3S) 0.00000 0.54801 4 B 1 S Ryd( 4S) 0.00000 3.40501 5 B 1 px Val( 2p) 0.85875 0.10703 6 B 1 px Ryd( 3p) 0.00000 0.37499 7 B 1 py Val( 2p) 0.85875 0.10703 8 B 1 py Ryd( 3p) 0.00000 0.37499 9 B 1 pz Ryd( 2p) 0.00000 -0.03567 10 B 1 pz Val( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01349 12 B 1 dxz Ryd( 3d) 0.00000 1.39259 13 B 1 dyz Ryd( 3d) 0.00000 1.39259 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01349 15 B 1 dz2 Ryd( 3d) 0.00060 1.67371 16 H 2 S Val( 1S) 1.09853 -0.03973 17 H 2 S Ryd( 2S) 0.00012 0.73980 18 H 2 px Ryd( 2p) 0.00001 2.25991 19 H 2 py Ryd( 2p) 0.00045 2.89202 20 H 2 pz Ryd( 2p) 0.00000 2.18378 21 H 3 S Val( 1S) 1.09853 -0.03973 22 H 3 S Ryd( 2S) 0.00012 0.73980 23 H 3 px Ryd( 2p) 0.00034 2.73399 24 H 3 py Ryd( 2p) 0.00012 2.41794 25 H 3 pz Ryd( 2p) 0.00000 2.18378 26 H 4 S Val( 1S) 1.09853 -0.03973 27 H 4 S Ryd( 2S) 0.00012 0.73980 28 H 4 px Ryd( 2p) 0.00034 2.73399 29 H 4 py Ryd( 2p) 0.00012 2.41794 30 H 4 pz Ryd( 2p) 0.00000 2.18378 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 0.29736 1.99964 2.70034 0.00266 4.70264 H 2 -0.09912 0.00000 1.09853 0.00059 1.09912 H 3 -0.09912 0.00000 1.09853 0.00059 1.09912 H 4 -0.09912 0.00000 1.09853 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( 99.52%)p 0.00( 0.48%) -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( 99.52%)p 0.00( 0.48%) -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( 99.52%)p 0.00( 0.48%) -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 -0.43091 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99827 -0.43091 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99827 -0.43091 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68887 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54801 6. RY*( 1) B 1 0.00000 3.40501 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 -0.03567 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00314 12. RY*( 7) B 1 0.00000 1.39259 13. RY*( 8) B 1 0.00000 1.39259 14. RY*( 9) B 1 0.00000 2.00314 15. RY*( 10) B 1 0.00001 1.66971 16. RY*( 1) H 2 0.00013 0.75926 17. RY*( 2) H 2 0.00001 2.25991 18. RY*( 3) H 2 0.00000 2.87014 19. RY*( 4) H 2 0.00000 2.18378 20. RY*( 1) H 3 0.00013 0.75926 21. RY*( 2) H 3 0.00000 2.71810 22. RY*( 3) H 3 0.00001 2.41195 23. RY*( 4) H 3 0.00000 2.18378 24. RY*( 1) H 4 0.00013 0.75926 25. RY*( 2) H 4 0.00000 2.71810 26. RY*( 3) H 4 0.00001 2.41195 27. RY*( 4) H 4 0.00000 2.18378 28. BD*( 1) B 1 - H 2 0.00171 0.43858 29. BD*( 1) B 1 - H 3 0.00171 0.43858 30. BD*( 1) B 1 - H 4 0.00171 0.43858 ------------------------------- 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 --- -26.6717 -24.6088 -24.6046 -0.0055 0.1852 0.4508 Low frequencies --- 1162.7586 1213.0226 1213.0253 Diagonal vibrational polarizability: 0.7175670 0.7174669 1.8426205 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 -- 1162.7586 1213.0226 1213.0253 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9982 0.9598 0.9598 IR Inten -- 92.5725 14.0441 14.0477 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 -- 2583.1045 2716.3545 2716.3556 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9620 4.9010 4.9010 IR Inten -- 0.0000 126.3014 126.2918 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 -- 7.67297 7.67297 15.34594 X 0.97958 0.20107 0.00000 Y -0.20107 0.97958 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28817 11.28817 5.64408 Rotational constants (GHZ): 235.20757 235.20757 117.60379 Zero-point vibrational energy 69411.0 (Joules/Mol) 16.58964 (Kcal/Mol) Vibrational temperatures: 1672.95 1745.27 1745.27 3716.51 3908.22 (Kelvin) 3908.23 Zero-point correction= 0.026437 (Hartree/Particle) Thermal correction to Energy= 0.029321 Thermal correction to Enthalpy= 0.030265 Thermal correction to Gibbs Free Energy= 0.008886 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 18.399 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 0.817790D-04 -4.087358 -9.411490 Total V=0 0.118282D+09 8.072917 18.588578 Vib (Bot) 0.697936D-12 -12.156185 -27.990649 Vib (V=0) 0.100946D+01 0.004090 0.009419 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567095D+02 1.753656 4.037941 ***** 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 0.000069697 0.000000000 3 1 0.000060360 -0.000034849 0.000000000 4 1 -0.000060360 -0.000034849 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069697 RMS 0.000034849 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 0.41930 Y1 0.00000 0.41930 Z1 0.00000 0.00000 0.12136 X2 -0.04034 0.00000 0.00000 0.03342 Y2 0.00000 -0.23920 0.00000 0.00000 0.25083 Z2 0.00000 0.00000 -0.04046 0.00000 0.00000 X3 -0.18948 0.08611 0.00000 0.00346 -0.00125 Y3 0.08611 -0.09005 0.00000 0.01731 -0.00582 Z3 0.00000 0.00000 -0.04045 0.00000 0.00000 X4 -0.18948 -0.08611 0.00000 0.00346 0.00125 Y4 -0.08611 -0.09005 0.00000 -0.01731 -0.00582 Z4 0.00000 0.00000 -0.04045 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01347 X3 0.00000 0.19648 Y3 0.00000 -0.09414 0.08777 Z3 0.01349 0.00000 0.00000 0.01347 X4 0.00000 -0.01045 -0.00928 0.00000 0.19648 Y4 0.00000 0.00928 0.00810 0.00000 0.09414 Z4 0.01349 0.00000 0.00000 0.01349 0.00000 Y4 Z4 Y4 0.08777 Z4 0.00000 0.01347 ITU= 0 Eigenvalues --- 0.07543 0.07543 0.13864 0.25448 0.56295 Eigenvalues --- 0.56295 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 4.06D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-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 2.25291 0.00007 0.00000 0.00027 0.00027 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95108 0.00006 0.00000 0.00024 0.00024 1.95131 Y3 -1.12645 -0.00003 0.00000 -0.00014 -0.00014 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95108 -0.00006 0.00000 -0.00024 -0.00024 -1.95131 Y4 -1.12645 -0.00003 0.00000 -0.00014 -0.00014 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-2.863264D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d,p)|B1H3|JJ1516|13-M ay-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||B H3 Opt 2 6-31G (D3h imposed) Frequency and MOs||0,1|B,0.,0.,0.|H,-0.00 0000047,1.192188,0.|H,1.0324651176,-0.5960939593,0.|H,-1.0324650706,-0 .5960940407,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-26.6153236|RM SD=1.318e-009|RMSF=3.485e-005|ZeroPoint=0.0264373|Thermal=0.0293212|Di pole=0.,0.,0.|DipoleDeriv=0.5331743,0.,0.,0.,0.5331224,0.,0.,0.,0.4746 116,-0.0876698,0.,0.,0.,-0.2677493,0.,0.,0.,-0.158193,-0.2227409,0.077 9681,0.,0.0779603,-0.1326881,0.,0.,0.,-0.1582011,-0.2227408,-0.0779681 ,0.,-0.0779603,-0.1326881,0.,0.,0.,-0.1582011|Polar=15.8656715,0.,15.8 657646,0.,0.,8.1833831|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41930050,0., 0.41930037,0.,0.,0.12135885,-0.04033869,0.,0.,0.03342098,0.,-0.2391981 8,0.,0.,0.25083281,0.,0.,-0.04045553,0.,0.,0.01346978,-0.18948211,0.08 610903,0.,0.00345819,-0.00125021,0.,0.19647986,0.08610869,-0.09005232, 0.,0.01731469,-0.00581664,0.,-0.09414208,0.08777393,0.,0.,-0.04045360, 0.,0.,0.01349287,0.,0.,0.01346978,-0.18948210,-0.08610904,0.,0.0034581 9,0.00125021,0.,-0.01045406,-0.00928245,0.,0.19647984,-0.08610870,-0.0 9005234,0.,-0.01731469,-0.00581665,0.,0.00928245,0.00809560,0.,0.09414 209,0.08777395,0.,0.,-0.04045360,0.,0.,0.01349287,0.,0.,0.01349287,0., 0.,0.01346978||0.,0.,0.,0.,-0.00006970,0.,-0.00006036,0.00003485,0.,0. 00006036,0.00003485,0.|||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun May 13 16:32:36 2018.