Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Gau-2978.inp" -scrdir="/Users/yf1411/Documents/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 3002. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 24-Jan-2014 ****************************************** %chk=YF_BH3_NBOS.chk --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------------- BH3 optimisation (D3H) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19307 0. H 1.03323 -0.59654 0. H -1.03323 -0.59654 0. 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 1.193072 0.000000 3 1 0 1.033231 -0.596536 0.000000 4 1 0 -1.033231 -0.596536 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193072 0.000000 3 H 1.193072 2.066461 0.000000 4 H 1.193072 2.066461 2.066461 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 1.193072 0.000000 3 1 0 -1.033231 -0.596536 0.000000 4 1 0 1.033231 -0.596536 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.8591157 234.8591157 117.4295579 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 7.4213620573 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= 4.20D-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=991959. 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) = -26.6153228849 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0114 ********************************************************************** 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 -- -6.77164 -0.51242 -0.35072 -0.35072 Alpha virt. eigenvalues -- -0.06608 0.16806 0.17911 0.17911 0.38124 Alpha virt. eigenvalues -- 0.38124 0.44408 0.47404 0.90296 0.90296 Alpha virt. eigenvalues -- 0.91250 1.17086 1.17086 1.57543 1.61984 Alpha virt. eigenvalues -- 1.61984 2.00619 2.21153 2.39160 2.39160 Alpha virt. eigenvalues -- 2.55086 2.55086 3.00020 3.24319 3.24319 Alpha virt. eigenvalues -- 3.46331 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77164 -0.51242 -0.35072 -0.35072 -0.06608 1 1 B 1S 0.99266 -0.19930 0.00000 0.00000 0.00000 2 2S 0.05460 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40971 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40971 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48415 6 3S -0.01700 0.28004 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12747 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12747 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61543 10 4XX -0.00974 0.00900 0.00000 -0.02255 0.00000 11 4YY -0.00974 0.00900 0.00000 0.02255 0.00000 12 4ZZ -0.01013 -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 0.16251 0.00000 0.28050 0.00000 17 2S 0.00307 0.11353 0.00000 0.29226 0.00000 18 3PX 0.00000 0.00000 0.00586 0.00000 0.00000 19 3PY -0.00031 -0.01020 0.00000 -0.00846 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01423 21 3 H 1S -0.00070 0.16251 -0.24292 -0.14025 0.00000 22 2S 0.00307 0.11353 -0.25310 -0.14613 0.00000 23 3PX 0.00027 0.00884 -0.00488 -0.00620 0.00000 24 3PY 0.00016 0.00510 -0.00620 0.00228 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01423 26 4 H 1S -0.00070 0.16251 0.24292 -0.14025 0.00000 27 2S 0.00307 0.11353 0.25310 -0.14613 0.00000 28 3PX -0.00027 -0.00884 -0.00488 0.00620 0.00000 29 3PY 0.00016 0.00510 0.00620 0.00228 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01423 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16806 0.17911 0.17911 0.38124 0.38124 1 1 B 1S -0.16539 0.00000 0.00000 0.00000 0.00000 2 2S 0.24498 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.31901 0.00000 0.00000 -0.98451 4 2PY 0.00000 0.00000 -0.31901 -0.98451 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.56666 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.84488 0.00000 0.00000 1.34221 8 3PY 0.00000 0.00000 -1.84488 1.34221 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00870 0.00000 -0.02905 0.03345 0.00000 11 4YY 0.00870 0.00000 0.02905 -0.03345 0.00000 12 4ZZ 0.02880 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.03354 0.00000 0.00000 0.03863 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 -0.07832 0.00000 0.11080 -0.22055 0.00000 17 2S -1.26190 0.00000 1.91638 -0.10235 0.00000 18 3PX 0.00000 0.02362 0.00000 0.00000 0.00422 19 3PY -0.00567 0.00000 0.00366 0.03954 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07832 0.09596 -0.05540 0.11027 0.19100 22 2S -1.26190 1.65964 -0.95819 0.05117 0.08863 23 3PX 0.00491 0.00316 0.01181 0.01529 0.03071 24 3PY 0.00284 -0.01181 -0.01680 0.01305 0.01529 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07832 -0.09596 -0.05540 0.11027 -0.19100 27 2S -1.26190 -1.65964 -0.95819 0.05117 -0.08863 28 3PX -0.00491 0.00316 -0.01181 -0.01529 0.03071 29 3PY 0.00284 0.01181 -0.01680 0.01305 -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 -- 0.44408 0.47404 0.90296 0.90296 0.91250 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05068 2 2S 0.00000 -1.49895 0.00000 0.00000 -1.40802 3 2PX 0.00000 0.00000 -0.59242 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59242 0.00000 5 2PZ 1.17925 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74579 0.00000 0.00000 3.37917 7 3PX 0.00000 0.00000 1.45878 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.45878 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14033 0.00000 0.37042 0.15874 11 4YY 0.00000 -0.14033 0.00000 -0.37042 0.15874 12 4ZZ 0.00000 0.04428 0.00000 0.00000 -0.26041 13 4XY 0.00000 0.00000 -0.42772 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 -0.28193 0.00000 -0.84412 0.61233 17 2S 0.00000 -0.36512 0.00000 1.87595 -1.40536 18 3PX 0.00000 0.00000 -0.04941 0.00000 0.00000 19 3PY 0.00000 -0.00425 0.00000 -0.07666 0.05306 20 3PZ 0.01323 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28193 -0.73103 0.42206 0.61233 22 2S 0.00000 -0.36512 1.62462 -0.93798 -1.40536 23 3PX 0.00000 0.00368 0.04514 -0.05459 -0.04595 24 3PY 0.00000 0.00212 0.05459 0.01789 -0.02653 25 3PZ 0.01323 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28193 0.73103 0.42206 0.61233 27 2S 0.00000 -0.36512 -1.62462 -0.93798 -1.40536 28 3PX 0.00000 -0.00368 0.04514 0.05459 0.04595 29 3PY 0.00000 0.00212 -0.05459 0.01789 -0.02653 30 3PZ 0.01323 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.17086 1.17086 1.57543 1.61984 1.61984 1 1 B 1S 0.00000 0.00000 0.06766 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01121 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18558 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18558 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57357 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40500 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40500 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42589 0.00000 0.69932 11 4YY 0.00000 0.00000 -0.42589 0.00000 -0.69932 12 4ZZ 0.00000 0.00000 1.08873 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80751 0.00000 14 4XZ 0.86919 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86919 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41306 0.00000 0.74470 17 2S 0.00000 0.00000 0.00193 0.00000 -0.11332 18 3PX 0.00000 0.00000 0.00000 0.28407 0.00000 19 3PY 0.00000 0.00000 0.07642 0.00000 0.15171 20 3PZ 0.00000 0.22785 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41306 -0.64493 -0.37235 22 2S 0.00000 0.00000 0.00193 0.09814 0.05666 23 3PX 0.00000 0.00000 -0.06618 0.18480 -0.05732 24 3PY 0.00000 0.00000 -0.03821 -0.05732 0.25098 25 3PZ -0.19732 -0.11393 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41306 0.64493 -0.37235 27 2S 0.00000 0.00000 0.00193 -0.09814 0.05666 28 3PX 0.00000 0.00000 0.06618 0.18480 0.05732 29 3PY 0.00000 0.00000 -0.03821 0.05732 0.25098 30 3PZ 0.19732 -0.11393 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00619 2.21153 2.39160 2.39160 2.55086 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 -0.29704 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.17191 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 -0.47825 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.20044 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.39725 14 4XZ 0.00000 0.00000 0.00000 0.61511 0.00000 15 4YZ 0.00000 0.00000 -0.61511 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.57797 0.00000 0.00000 0.00000 0.80708 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.60446 0.83914 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.12514 22 2S 0.00000 0.00000 0.00000 0.00000 -0.51291 23 3PX -0.28898 0.00000 0.00000 0.00000 -0.05477 24 3PY 0.50054 0.00000 0.00000 0.00000 -0.49759 25 3PZ 0.00000 0.60446 -0.41957 0.72672 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12514 27 2S 0.00000 0.00000 0.00000 0.00000 0.51291 28 3PX -0.28898 0.00000 0.00000 0.00000 -0.05477 29 3PY -0.50054 0.00000 0.00000 0.00000 0.49759 30 3PZ 0.00000 0.60446 -0.41957 -0.72672 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55086 3.00020 3.24319 3.24319 3.46331 1 1 B 1S 0.00000 -0.13678 0.00000 0.00000 -0.45549 2 2S 0.00000 1.19584 0.00000 0.00000 4.04031 3 2PX 0.00000 0.00000 0.00000 -0.97355 0.00000 4 2PY -0.29704 0.00000 0.97355 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84827 0.00000 0.00000 0.72413 7 3PX 0.00000 0.00000 0.00000 -0.18210 0.00000 8 3PY -0.47825 0.00000 0.18210 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.34403 0.13502 -0.94033 0.00000 -2.35323 11 4YY 0.34403 0.13502 0.94033 0.00000 -2.35323 12 4ZZ 0.00000 -0.79819 0.00000 0.00000 -1.89080 13 4XY 0.00000 0.00000 0.00000 1.08580 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 -0.14450 -0.24609 -0.66135 0.00000 0.31039 17 2S 0.59226 -0.45694 -0.39168 0.00000 -0.16767 18 3PX 0.00000 0.00000 0.00000 -0.30314 0.00000 19 3PY -0.34205 0.73940 1.07751 0.00000 -0.30291 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07225 -0.24609 0.33068 -0.57275 0.31039 22 2S -0.29613 -0.45694 0.19584 -0.33920 -0.16767 23 3PX -0.49759 -0.64034 0.33531 -0.88392 0.26233 24 3PY 0.51980 -0.36970 0.49673 -0.33531 0.15146 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.07225 -0.24609 0.33068 0.57275 0.31039 27 2S -0.29613 -0.45694 0.19584 0.33920 -0.16767 28 3PX 0.49759 0.64034 -0.33531 -0.88392 -0.26233 29 3PY 0.51980 -0.36970 0.49673 0.33531 0.15146 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05021 2 2S -0.02415 0.22710 3 2PX 0.00000 0.00000 0.33572 4 2PY 0.00000 0.00000 0.00000 0.33572 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14538 0.18438 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10445 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10445 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02292 0.00492 0.00000 -0.01848 0.00000 11 4YY -0.02292 0.00492 0.00000 0.01848 0.00000 12 4ZZ -0.01480 -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 -0.06616 0.10800 0.00000 0.22985 0.00000 17 2S -0.03916 0.07584 0.00000 0.23948 0.00000 18 3PX 0.00000 0.00000 0.00480 0.00000 0.00000 19 3PY 0.00345 -0.00682 0.00000 -0.00693 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06616 0.10800 -0.19905 -0.11492 0.00000 22 2S -0.03916 0.07584 -0.20740 -0.11974 0.00000 23 3PX -0.00299 0.00591 -0.00400 -0.00508 0.00000 24 3PY -0.00172 0.00341 -0.00508 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06616 0.10800 0.19905 -0.11492 0.00000 27 2S -0.03916 0.07584 0.20740 -0.11974 0.00000 28 3PX 0.00299 -0.00591 -0.00400 0.00508 0.00000 29 3PY -0.00172 0.00341 0.00508 0.00187 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15742 7 3PX 0.00000 0.03249 8 3PY 0.00000 0.00000 0.03249 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00537 0.00000 -0.00575 0.00000 0.00137 11 4YY 0.00537 0.00000 0.00575 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 -0.00664 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 0.09104 0.00000 0.07151 0.00000 -0.00972 17 2S 0.06348 0.00000 0.07451 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 0.09104 -0.06193 -0.03575 0.00000 0.00926 22 2S 0.06348 -0.06452 -0.03725 0.00000 0.00858 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 0.09104 0.06193 -0.03575 0.00000 0.00926 27 2S 0.06348 0.06452 -0.03725 0.00000 0.00858 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 -0.00432 0.00000 0.00000 0.00000 17 2S 0.01517 -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 -0.00432 0.01265 0.00000 0.00000 22 2S -0.00461 -0.00309 0.01318 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 -0.00432 -0.01265 0.00000 0.00000 27 2S -0.00461 -0.00309 -0.01318 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 0.21018 17 2S 0.20085 0.19663 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00806 -0.00726 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02586 -0.04508 -0.00285 -0.00094 0.00000 22 2S -0.04508 -0.05962 -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 -0.02586 -0.04508 0.00285 -0.00094 0.00000 27 2S -0.04508 -0.05962 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 0.21018 22 2S 0.20085 0.19663 23 3PX 0.00698 0.00629 0.00028 24 3PY 0.00403 0.00363 0.00012 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02586 -0.04508 0.00224 -0.00199 0.00000 27 2S -0.04508 -0.05962 0.00135 -0.00264 0.00000 28 3PX -0.00224 -0.00135 -0.00019 0.00000 0.00000 29 3PY -0.00199 -0.00264 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 0.21018 27 2S 0.20085 0.19663 28 3PX -0.00698 -0.00629 0.00028 29 3PY 0.00403 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 2.05021 2 2S -0.00538 0.22710 3 2PX 0.00000 0.00000 0.33572 4 2PY 0.00000 0.00000 0.00000 0.33572 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02889 0.15632 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06514 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06514 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00356 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00356 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 -0.00195 0.03028 0.00000 0.09252 0.00000 17 2S -0.00421 0.03984 0.00000 0.08682 0.00000 18 3PX 0.00000 0.00000 0.00070 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 -0.00195 0.03028 0.06939 0.02313 0.00000 22 2S -0.00421 0.03984 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 -0.00195 0.03028 0.06939 0.02313 0.00000 27 2S -0.00421 0.03984 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 0.15742 7 3PX 0.00000 0.03249 8 3PY 0.00000 0.00000 0.03249 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 -0.00450 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 0.03079 0.00000 0.03289 0.00000 -0.00094 17 2S 0.04378 0.00000 0.04619 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 0.03079 0.02466 0.00822 0.00000 0.00353 22 2S 0.04378 0.03464 0.01155 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 0.03079 0.02466 0.00822 0.00000 0.00353 27 2S 0.04378 0.03464 0.01155 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 0.00741 -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 0.00359 0.00000 0.00000 22 2S -0.00176 -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 0.00359 0.00000 0.00000 27 2S -0.00176 -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 0.21018 17 2S 0.13222 0.19663 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 -0.00402 0.00001 0.00000 0.00000 22 2S -0.00402 -0.01743 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 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -0.01743 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 0.21018 22 2S 0.13222 0.19663 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 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -0.01743 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 0.21018 27 2S 0.13222 0.19663 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 0.59332 3 2PX 0.67415 4 2PY 0.67415 5 2PZ 0.00000 6 3S 0.51305 7 3PX 0.21668 8 3PY 0.21668 9 3PZ 0.00000 10 4XX 0.01593 11 4YY 0.01593 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52469 17 2S 0.50071 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52469 22 2S 0.50071 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52469 27 2S 0.50071 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673268 0.410686 0.410686 0.410686 2 H 0.410686 0.671667 -0.025397 -0.025397 3 H 0.410686 -0.025397 0.671667 -0.025397 4 H 0.410686 -0.025397 -0.025397 0.671667 Mulliken charges: 1 1 B 0.094675 2 H -0.031558 3 H -0.031558 4 H -0.031558 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8505 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= -9.0195 YY= -9.0195 ZZ= -6.9801 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6798 YY= -0.6798 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1142 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1142 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5581 YYYY= -22.5581 ZZZZ= -6.6269 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5194 XXZZ= -5.0958 YYZZ= -5.0958 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.421362057288D+00 E-N=-7.541364193667D+01 KE= 2.631566872912D+01 Symmetry A1 KE= 2.485992214605D+01 Symmetry A2 KE= 5.899704994043D-34 Symmetry B1 KE= 1.455746583075D+00 Symmetry B2 KE= 3.769388119632D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771635 10.797622 2 (A1')--O -0.512421 0.904466 3 (E')--O -0.350718 0.727873 4 (E')--O -0.350718 0.727873 5 (A2")--V -0.066083 0.640406 6 (A1')--V 0.168064 0.935511 7 (E')--V 0.179112 0.645009 8 (E')--V 0.179112 0.645009 9 (E')--V 0.381245 1.276552 10 (E')--V 0.381245 1.276552 11 (A2")--V 0.444078 1.575606 12 (A1')--V 0.474035 1.100449 13 (E')--V 0.902960 2.068104 14 (E')--V 0.902960 2.068104 15 (A1')--V 0.912503 2.205354 16 (E")--V 1.170860 1.998332 17 (E")--V 1.170860 1.998332 18 (A1')--V 1.575428 2.550371 19 (E')--V 1.619841 2.661465 20 (E')--V 1.619841 2.661465 21 (A2')--V 2.006194 2.767663 22 (A2")--V 2.211533 2.991745 23 (E")--V 2.391598 3.185918 24 (E")--V 2.391598 3.185918 25 (E')--V 2.550862 3.392492 26 (E')--V 2.550862 3.392492 27 (A1')--V 3.000205 4.299497 28 (E')--V 3.243188 4.542978 29 (E')--V 3.243188 4.542978 30 (A1')--V 3.463311 7.475483 Total kinetic energy from orbitals= 2.631566872912D+01 ******************************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 optimisation (D3H) Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68928 2 B 1 S Val( 2S) 0.98338 -0.10453 3 B 1 S Ryd( 3S) 0.00000 0.54789 4 B 1 S Ryd( 4S) 0.00000 3.40557 5 B 1 px Val( 2p) 0.85859 0.10653 6 B 1 px Ryd( 3p) 0.00000 0.37510 7 B 1 py Val( 2p) 0.85859 0.10653 8 B 1 py Ryd( 3p) 0.00000 0.37510 9 B 1 pz Val( 2p) 0.00000 -0.03578 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01173 12 B 1 dxz Ryd( 3d) 0.00000 1.39220 13 B 1 dyz Ryd( 3d) 0.00000 1.39220 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01173 15 B 1 dz2 Ryd( 3d) 0.00060 1.67307 16 H 2 S Val( 1S) 1.09846 -0.04010 17 H 2 S Ryd( 2S) 0.00012 0.73989 18 H 2 px Ryd( 2p) 0.00001 2.25931 19 H 2 py Ryd( 2p) 0.00045 2.89064 20 H 2 pz Ryd( 2p) 0.00000 2.18331 21 H 3 S Val( 1S) 1.09846 -0.04010 22 H 3 S Ryd( 2S) 0.00012 0.73989 23 H 3 px Ryd( 2p) 0.00034 2.73281 24 H 3 py Ryd( 2p) 0.00012 2.41714 25 H 3 pz Ryd( 2p) 0.00000 2.18331 26 H 4 S Val( 1S) 1.09846 -0.04010 27 H 4 S Ryd( 2S) 0.00012 0.73989 28 H 4 px Ryd( 2p) 0.00034 2.73281 29 H 4 py Ryd( 2p) 0.00012 2.41714 30 H 4 pz Ryd( 2p) 0.00000 2.18331 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29714 1.99964 2.70056 0.00266 4.70286 H 2 -0.09905 0.00000 1.09846 0.00059 1.09905 H 3 -0.09905 0.00000 1.09846 0.00059 1.09905 H 4 -0.09905 0.00000 1.09846 0.00059 1.09905 ======================================================================= * 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 7.99439 0.00561 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99475 ( 99.912% of 6) ================== ============================ Total Lewis 7.99439 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00519 ( 0.065% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00561 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99825) BD ( 1) B 1 - H 2 ( 45.05%) 0.6712* 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 -0.0283 -0.0142 ( 54.95%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0202 0.0000 2. (1.99825) BD ( 1) B 1 - H 3 ( 45.05%) 0.6712* 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 ( 54.95%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 3. (1.99825) BD ( 1) B 1 - H 4 ( 45.05%) 0.6712* 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 ( 54.95%) 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 -0.0694 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 0.0601 0.0347 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 -0.0601 0.0347 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. (0.00173) BD*( 1) B 1 - H 2 ( 54.95%) 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 -0.0283 -0.0142 ( 45.05%) -0.6712* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0202 0.0000 29. (0.00173) BD*( 1) B 1 - H 3 ( 54.95%) 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 ( 45.05%) -0.6712* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 30. (0.00173) BD*( 1) B 1 - H 4 ( 54.95%) 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 ( 45.05%) -0.6712* 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 1.99825 -0.43075 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99825 -0.43075 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99825 -0.43075 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68931 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54789 6. RY*( 1) B 1 0.00000 3.40557 7. RY*( 2) B 1 0.00000 0.37510 8. RY*( 3) B 1 0.00000 0.37510 9. RY*( 4) B 1 0.00000 -0.03578 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00141 12. RY*( 7) B 1 0.00000 1.39220 13. RY*( 8) B 1 0.00000 1.39220 14. RY*( 9) B 1 0.00000 2.00141 15. RY*( 10) B 1 0.00001 1.66909 16. RY*( 1) H 2 0.00013 0.75948 17. RY*( 2) H 2 0.00001 2.25931 18. RY*( 3) H 2 0.00000 2.86863 19. RY*( 4) H 2 0.00000 2.18331 20. RY*( 1) H 3 0.00013 0.75948 21. RY*( 2) H 3 0.00000 2.71683 22. RY*( 3) H 3 0.00001 2.41111 23. RY*( 4) H 3 0.00000 2.18331 24. RY*( 1) H 4 0.00013 0.75948 25. RY*( 2) H 4 0.00000 2.71683 26. RY*( 3) H 4 0.00001 2.41111 27. RY*( 4) H 4 0.00000 2.18331 28. BD*( 1) B 1 - H 2 0.00173 0.43746 29. BD*( 1) B 1 - H 3 0.00173 0.43746 30. BD*( 1) B 1 - H 4 0.00173 0.43746 ------------------------------- Total Lewis 7.99439 ( 99.9299%) Valence non-Lewis 0.00519 ( 0.0649%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CH-MACTEACH02\SP\RB3LYP\6-31G(d,p)\B1H3\YF1411\24-Jan-2014\0\ \# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\BH3 optimisation (D3H)\\0,1\B,0,0.,0.,0.\H,0,0.00000017,1.19307209,0.\H,0,1.03323065,- 0.59653619,0.\H,0,-1.03323082,-0.5965359,0.\\Version=EM64M-G09RevD.01\ State=1-A1'\HF=-26.6153229\RMSD=1.293e-09\Dipole=0.,0.,0.\Quadrupole=- 0.5054367,-0.5054367,1.0108735,0.,0.,0.\PG=D03H [O(B1),3C2(H1)]\\@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 0 minutes 12.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 18:09:03 2014.