Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101986/Gau-25832.inp" -scrdir="/home/scan-user-1/run/101986/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25833. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 14-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8285132.cx1b/rwf --------------------------------------------------- # 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 freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19216 0. H 1.03244 -0.59608 0. H -1.03244 -0.59608 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 1.192160 0.000000 3 1 0 1.032441 -0.596080 0.000000 4 1 0 -1.032441 -0.596080 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192160 0.000000 3 H 1.192160 2.064881 0.000000 4 H 1.192160 2.064881 2.064881 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 1.192160 0.000000 3 1 0 1.032441 -0.596080 0.000000 4 1 0 -1.032441 -0.596080 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.2186853 235.2186853 117.6093427 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 7.4270409414 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=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) = -26.6153235873 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0113 ********************************************************************** 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 0.38112 Alpha virt. eigenvalues -- 0.38112 0.44415 0.47380 0.90336 0.90336 Alpha virt. eigenvalues -- 0.91312 1.17085 1.17085 1.57616 1.62079 Alpha virt. eigenvalues -- 1.62079 2.00618 2.21201 2.39250 2.39250 Alpha virt. eigenvalues -- 2.55242 2.55242 3.00218 3.24525 3.24525 Alpha virt. eigenvalues -- 3.46253 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 0.61548 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 0.16259 0.00000 0.28055 0.00000 17 2S 0.00307 0.11350 0.00000 0.29210 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 0.16259 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 0.16259 -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 0.38112 0.38112 1 1 B 1S -0.16528 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 2.57246 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.84773 0.00000 1.34026 0.00000 8 3PY 0.00000 0.00000 -1.84773 0.00000 1.34026 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 -1.26427 0.00000 1.91928 0.00000 -0.10015 18 3PX 0.00000 0.02363 0.00000 0.00415 0.00000 19 3PY -0.00564 0.00000 0.00364 0.00000 0.03945 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07806 -0.09592 -0.05538 -0.19113 0.11035 22 2S -1.26427 -1.66215 -0.95964 -0.08673 0.05007 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 0.19113 0.11035 27 2S -1.26427 1.66215 -0.95964 0.08673 0.05007 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 0.90336 0.90336 0.91312 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 2.74789 0.00000 0.00000 3.38279 7 3PX 0.00000 0.00000 -1.46044 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.46044 0.00000 9 3PZ -1.12329 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14030 0.00000 0.37099 0.15906 11 4YY 0.00000 -0.14030 0.00000 -0.37099 0.15906 12 4ZZ 0.00000 0.04424 0.00000 0.00000 -0.26106 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 -0.84348 0.61221 17 2S 0.00000 -0.36600 0.00000 1.87744 -1.40645 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 0.42174 0.61221 22 2S 0.00000 -0.36600 1.62591 -0.93872 -1.40645 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 0.42174 0.61221 27 2S 0.00000 -0.36600 -1.62591 -0.93872 -1.40645 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 1.57616 1.62079 1.62079 1 1 B 1S 0.00000 0.00000 0.06781 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01281 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.18718 4 2PY 0.00000 0.00000 0.00000 -0.18718 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57329 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.40428 8 3PY 0.00000 0.00000 0.00000 -0.40428 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 0.80720 14 4XZ 0.86903 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86903 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41379 0.74564 0.00000 17 2S 0.00000 0.00000 0.00186 -0.11389 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.28435 19 3PY 0.00000 0.00000 0.07634 0.15181 0.00000 20 3PZ 0.00000 0.22780 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41379 -0.37282 0.64574 22 2S 0.00000 0.00000 0.00186 0.05695 -0.09863 23 3PX 0.00000 0.00000 0.06611 0.05739 0.18495 24 3PY 0.00000 0.00000 -0.03817 0.25121 0.05739 25 3PZ 0.19728 -0.11390 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41379 -0.37282 -0.64574 27 2S 0.00000 0.00000 0.00186 0.05695 0.09863 28 3PX 0.00000 0.00000 -0.06611 -0.05739 0.18495 29 3PY 0.00000 0.00000 -0.03817 0.25121 -0.05739 30 3PZ -0.19728 -0.11390 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00618 2.21201 2.39250 2.39250 2.55242 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 -0.29816 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.17282 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 -0.47784 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.20016 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 -0.39817 14 4XZ 0.00000 0.00000 -0.61589 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61589 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 0.57798 0.00000 0.00000 0.00000 0.80719 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.60454 0.00000 0.83943 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12520 22 2S 0.00000 0.00000 0.00000 0.00000 0.51325 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.05506 24 3PY -0.50054 0.00000 0.00000 0.00000 0.49782 25 3PZ 0.00000 0.60454 0.72697 -0.41971 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.12520 27 2S 0.00000 0.00000 0.00000 0.00000 -0.51325 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.05506 29 3PY 0.50054 0.00000 0.00000 0.00000 -0.49782 30 3PZ 0.00000 0.60454 -0.72697 -0.41971 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55242 3.00218 3.24525 3.24525 3.46253 1 1 B 1S 0.00000 -0.13568 0.00000 0.00000 -0.45582 2 2S 0.00000 1.19200 0.00000 0.00000 4.04094 3 2PX 0.00000 0.00000 -0.97655 0.00000 0.00000 4 2PY -0.29816 0.00000 0.00000 0.97655 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84589 0.00000 0.00000 0.72728 7 3PX 0.00000 0.00000 -0.18123 0.00000 0.00000 8 3PY -0.47784 0.00000 0.00000 0.18123 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.34482 0.13974 0.00000 -0.94195 -2.35331 11 4YY 0.34482 0.13974 0.00000 0.94195 -2.35331 12 4ZZ 0.00000 -0.79504 0.00000 0.00000 -1.89183 13 4XY 0.00000 0.00000 1.08767 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 -0.14456 -0.24803 0.00000 -0.66421 0.31092 17 2S 0.59265 -0.45658 0.00000 -0.39130 -0.16909 18 3PX 0.00000 0.00000 -0.30376 0.00000 0.00000 19 3PY -0.34248 0.74053 0.00000 1.07829 -0.30154 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07228 -0.24803 0.57523 0.33211 0.31092 22 2S -0.29632 -0.45658 0.33887 0.19565 -0.16909 23 3PX 0.49782 0.64132 -0.88466 -0.33538 -0.26114 24 3PY 0.51977 -0.37027 0.33538 0.49739 0.15077 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.07228 -0.24803 -0.57523 0.33211 0.31092 27 2S -0.29632 -0.45658 -0.33887 0.19565 -0.16909 28 3PX -0.49782 -0.64132 -0.88466 0.33538 0.26114 29 3PY 0.51977 -0.37027 -0.33538 0.49739 0.15077 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 0.33597 4 2PY 0.00000 0.00000 0.00000 0.33597 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14532 0.18419 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 -0.02135 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 0.03245 8 3PY 0.00000 0.00000 0.03245 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 0.33597 4 2PY 0.00000 0.00000 0.00000 0.33597 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 0.06952 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 0.06952 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 0.03245 8 3PY 0.00000 0.00000 0.03245 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 0.21651 8 3PY 0.21651 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 0.52498 17 2S 0.50035 18 3PX 0.00115 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52498 22 2S 0.50035 23 3PX 0.00406 24 3PY 0.00212 25 3PZ 0.00000 26 4 H 1S 0.52498 27 2S 0.50035 28 3PX 0.00406 29 3PY 0.00212 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.672965 0.410842 0.410842 0.410842 2 H 0.410842 0.671514 -0.025427 -0.025427 3 H 0.410842 -0.025427 0.671514 -0.025427 4 H 0.410842 -0.025427 -0.025427 0.671514 Mulliken charges: 1 1 B 0.094509 2 H -0.031503 3 H -0.031503 4 H -0.031503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8203 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= -9.0165 YY= -9.0165 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= -22.5289 YYYY= -22.5289 ZZZZ= -6.6215 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5096 XXZZ= -5.0893 YYZZ= -5.0893 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.427040941369D+00 E-N=-7.542722955988D+01 KE= 2.631842271150D+01 Symmetry A1 KE= 2.486171790826D+01 Symmetry A2 KE= 5.917945555648D-34 Symmetry B1 KE= 1.456704803239D+00 Symmetry B2 KE= 3.775459898953D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771350 10.797540 2 (A1')--O -0.512562 0.904966 3 (E')--O -0.350810 0.728352 4 (E')--O -0.350810 0.728352 5 (A2")--V -0.066047 0.640351 6 (A1')--V 0.168461 0.934959 7 (E')--V 0.179328 0.644504 8 (E')--V 0.179328 0.644504 9 (E')--V 0.381125 1.276210 10 (E')--V 0.381125 1.276210 11 (A2")--V 0.444149 1.575602 12 (A1')--V 0.473800 1.100055 13 (E')--V 0.903357 2.068480 14 (E')--V 0.903357 2.068480 15 (A1')--V 0.913118 2.206361 16 (E")--V 1.170850 1.998421 17 (E")--V 1.170850 1.998421 18 (A1')--V 1.576159 2.551633 19 (E')--V 1.620788 2.663023 20 (E')--V 1.620788 2.663023 21 (A2')--V 2.006179 2.767836 22 (A2")--V 2.212005 2.992549 23 (E")--V 2.392502 3.186928 24 (E")--V 2.392502 3.186928 25 (E')--V 2.552417 3.394513 26 (E')--V 2.552417 3.394513 27 (A1')--V 3.002179 4.298040 28 (E')--V 3.245251 4.546799 29 (E')--V 3.245251 4.546799 30 (A1')--V 3.462532 7.478377 Total kinetic energy from orbitals= 2.631842271150D+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 freq Storage needed: 2904 in NPA, 3721 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68883 2 B 1 S Val( 2S) 0.98282 -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 0.10705 6 B 1 px Ryd( 3p) 0.00000 0.37499 7 B 1 py Val( 2p) 0.85875 0.10705 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 2.01354 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 2.01354 15 B 1 dz2 Ryd( 3d) 0.00060 1.67373 16 H 2 S Val( 1S) 1.09854 -0.03972 17 H 2 S Ryd( 2S) 0.00012 0.73979 18 H 2 px Ryd( 2p) 0.00001 2.25993 19 H 2 py Ryd( 2p) 0.00045 2.89206 20 H 2 pz Ryd( 2p) 0.00000 2.18379 21 H 3 S Val( 1S) 1.09854 -0.03972 22 H 3 S Ryd( 2S) 0.00012 0.73979 23 H 3 px Ryd( 2p) 0.00034 2.73403 24 H 3 py Ryd( 2p) 0.00012 2.41796 25 H 3 pz Ryd( 2p) 0.00000 2.18379 26 H 4 S Val( 1S) 1.09854 -0.03972 27 H 4 S Ryd( 2S) 0.00012 0.73979 28 H 4 px Ryd( 2p) 0.00034 2.73403 29 H 4 py Ryd( 2p) 0.00012 2.41796 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 -6.68885 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 2.00320 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 2.00320 15. RY*( 10) B 1 0.00001 1.66973 16. RY*( 1) H 2 0.00013 0.75925 17. RY*( 2) H 2 0.00001 2.25993 18. RY*( 3) H 2 0.00000 2.87019 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 2.71814 22. RY*( 3) H 3 0.00001 2.41197 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 2.71814 26. RY*( 3) H 4 0.00001 2.41197 27. RY*( 4) H 4 0.00000 2.18379 28. BD*( 1) B 1 - H 2 0.00171 0.43861 29. BD*( 1) B 1 - H 3 0.00171 0.43861 30. BD*( 1) B 1 - H 4 0.00171 0.43861 ------------------------------- Total Lewis 7.99445 ( 99.9306%) Valence non-Lewis 0.00513 ( 0.0641%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-29-15-1\SP\RB3LYP\6-31G(d,p)\B1H3\SCAN-USER-1\14-Nov-2014 \0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\BH3 freq\\0,1 \B,0,0.,0.,0.\H,0,0.,1.19215984,0.\H,0,1.03244071,-0.59607992,0.\H,0,- 1.03244071,-0.59607992,0.\\Version=ES64L-G09RevD.01\State=1-A1'\HF=-26 .6153236\RMSD=1.319e-09\Dipole=0.,0.,0.\Quadrupole=-0.5054754,-0.50547 54,1.0109508,0.,0.,0.\PG=D03H [O(B1),3C2(H1)]\\@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 6.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 14 13:40:31 2014.