Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72536/Gau-17497.inp -scrdir=/home/scan-user-1/run/72536/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17498. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3883126.cx1b/rwf --------------------------------------------- # b3lyp/6-31g(d,p) geom=connectivity pop=full --------------------------------------------- 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=1/1; 99/5=1,9=1/99; ---------------------------- BH3 molecular orbitals Faber ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0. H 0. 1.19232 0. H 1.03258 -0.59616 0. H -1.03258 -0.59616 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 1.192323 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192323 0.000000 3 H 1.192323 2.065165 0.000000 4 H 1.192323 2.065165 2.065165 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 1.192323 0.000000 3 1 0 -1.032582 -0.596162 0.000000 4 1 0 1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1541957 235.1541957 117.5770979 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260227409 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 2 8 5 NBsUse= 30 1.00D-06 NBFU= 15 2 8 5 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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'. 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. Keep R1 ints in memory in canonical form, NReq=1020667. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153236280 A.U. after 9 cycles Convg = 0.1319D-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 -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57603 1.62062 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39234 2.39234 Alpha virt. eigenvalues -- 2.55214 2.55214 3.00183 3.24488 3.24488 Alpha virt. eigenvalues -- 3.46267 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 -0.06605 1 1 B 1S 0.99266 -0.19935 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 0.40983 0.00000 4 2PY 0.00000 0.00000 0.40983 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48410 6 3S -0.01701 0.27981 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12740 0.00000 8 3PY 0.00000 0.00000 0.12740 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61547 10 4XX -0.00974 0.00898 -0.02255 0.00000 0.00000 11 4YY -0.00974 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 0.16257 0.28054 0.00000 0.00000 17 2S 0.00307 0.11350 0.29213 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00587 0.00000 19 3PY -0.00031 -0.01021 -0.00846 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16257 -0.14027 -0.24296 0.00000 22 2S 0.00307 0.11350 -0.14607 -0.25299 0.00000 23 3PX 0.00027 0.00884 -0.00620 -0.00488 0.00000 24 3PY 0.00016 0.00511 0.00228 -0.00620 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16257 -0.14027 0.24296 0.00000 27 2S 0.00307 0.11350 -0.14607 0.25299 0.00000 28 3PX -0.00027 -0.00884 0.00620 -0.00488 0.00000 29 3PY 0.00016 0.00511 0.00228 0.00620 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 -- 0.16839 0.17929 0.17929 0.38115 0.38115 1 1 B 1S -0.16530 0.00000 0.00000 0.00000 0.00000 2 2S 0.24494 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.31842 0.00000 0.00000 -0.98422 4 2PY 0.00000 0.00000 -0.31842 -0.98422 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57142 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.84722 0.00000 0.00000 1.34061 8 3PY 0.00000 0.00000 -1.84722 1.34061 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00874 0.00000 -0.02907 0.03335 0.00000 11 4YY 0.00874 0.00000 0.02907 -0.03335 0.00000 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.03357 0.00000 0.00000 0.03851 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 -0.07811 0.00000 0.11077 -0.22067 0.00000 17 2S -1.26385 0.00000 1.91876 -0.10054 0.00000 18 3PX 0.00000 0.02363 0.00000 0.00000 0.00416 19 3PY -0.00565 0.00000 0.00364 0.03947 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07811 0.09593 -0.05538 0.11033 0.19110 22 2S -1.26385 1.66170 -0.95938 0.05027 0.08707 23 3PX 0.00489 0.00317 0.01181 0.01529 0.03064 24 3PY 0.00282 -0.01181 -0.01681 0.01299 0.01529 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07811 -0.09593 -0.05538 0.11033 -0.19110 27 2S -1.26385 -1.66170 -0.95938 0.05027 -0.08707 28 3PX -0.00489 0.00317 -0.01181 -0.01529 0.03064 29 3PY 0.00282 0.01181 -0.01681 0.01299 -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 -- 0.44414 0.47384 0.90329 0.90329 0.91301 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05073 2 2S 0.00000 -1.49866 0.00000 0.00000 -1.40815 3 2PX 0.00000 0.00000 -0.59258 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59258 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74752 0.00000 0.00000 3.38214 7 3PX 0.00000 0.00000 1.46014 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.46014 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14030 0.00000 0.37089 0.15901 11 4YY 0.00000 -0.14030 0.00000 -0.37089 0.15901 12 4ZZ 0.00000 0.04425 0.00000 0.00000 -0.26095 13 4XY 0.00000 0.00000 -0.42827 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 -0.28177 0.00000 -0.84360 0.61223 17 2S 0.00000 -0.36584 0.00000 1.87718 -1.40625 18 3PX 0.00000 0.00000 -0.04950 0.00000 0.00000 19 3PY 0.00000 -0.00436 0.00000 -0.07701 0.05326 20 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28177 -0.73058 0.42180 0.61223 22 2S 0.00000 -0.36584 1.62568 -0.93859 -1.40625 23 3PX 0.00000 0.00377 0.04538 -0.05478 -0.04612 24 3PY 0.00000 0.00218 0.05478 0.01787 -0.02663 25 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28177 0.73058 0.42180 0.61223 27 2S 0.00000 -0.36584 -1.62568 -0.93859 -1.40625 28 3PX 0.00000 -0.00377 0.04538 0.05478 0.04612 29 3PY 0.00000 0.00218 -0.05478 0.01787 -0.02663 30 3PZ 0.01328 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 1.57603 1.62062 1.62062 1 1 B 1S 0.00000 0.00000 0.06778 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01252 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18689 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18689 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57334 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40441 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40441 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42597 0.00000 0.69911 11 4YY 0.00000 0.00000 -0.42597 0.00000 -0.69911 12 4ZZ 0.00000 0.00000 1.08899 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80726 0.00000 14 4XZ 0.00000 0.86906 0.00000 0.00000 0.00000 15 4YZ 0.86906 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41366 0.00000 0.74547 17 2S 0.00000 0.00000 0.00187 0.00000 -0.11379 18 3PX 0.00000 0.00000 0.00000 0.28430 0.00000 19 3PY 0.00000 0.00000 0.07636 0.00000 0.15179 20 3PZ 0.22781 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41366 -0.64560 -0.37274 22 2S 0.00000 0.00000 0.00187 0.09854 0.05689 23 3PX 0.00000 0.00000 -0.06613 0.18492 -0.05738 24 3PY 0.00000 0.00000 -0.03818 -0.05738 0.25117 25 3PZ -0.11390 -0.19729 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41366 0.64560 -0.37274 27 2S 0.00000 0.00000 0.00187 -0.09854 0.05689 28 3PX 0.00000 0.00000 0.06613 0.18492 0.05738 29 3PY 0.00000 0.00000 -0.03818 0.05738 0.25117 30 3PZ -0.11390 0.19729 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00618 2.21192 2.39234 2.39234 2.55214 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 -0.29796 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.17265 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 -0.47791 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.20021 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 -0.39801 14 4XZ 0.00000 0.00000 0.00000 0.61575 0.00000 15 4YZ 0.00000 0.00000 -0.61575 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 0.80717 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.60452 0.83938 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.12519 22 2S 0.00000 0.00000 0.00000 0.00000 -0.51319 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.05501 24 3PY 0.50054 0.00000 0.00000 0.00000 -0.49778 25 3PZ 0.00000 0.60452 -0.41969 0.72692 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12519 27 2S 0.00000 0.00000 0.00000 0.00000 0.51319 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.05501 29 3PY -0.50054 0.00000 0.00000 0.00000 0.49778 30 3PZ 0.00000 0.60452 -0.41969 -0.72692 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55214 3.00183 3.24488 3.24488 3.46267 1 1 B 1S 0.00000 -0.13588 0.00000 0.00000 -0.45576 2 2S 0.00000 1.19270 0.00000 0.00000 4.04083 3 2PX 0.00000 0.00000 -0.97601 0.00000 0.00000 4 2PY -0.29796 0.00000 0.00000 0.97601 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84632 0.00000 0.00000 0.72672 7 3PX 0.00000 0.00000 -0.18138 0.00000 0.00000 8 3PY -0.47791 0.00000 0.00000 0.18138 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.34468 0.13889 0.00000 -0.94166 -2.35329 11 4YY 0.34468 0.13889 0.00000 0.94166 -2.35329 12 4ZZ 0.00000 -0.79561 0.00000 0.00000 -1.89165 13 4XY 0.00000 0.00000 1.08733 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 -0.14455 -0.24768 0.00000 -0.66370 0.31083 17 2S 0.59258 -0.45664 0.00000 -0.39136 -0.16883 18 3PX 0.00000 0.00000 -0.30365 0.00000 0.00000 19 3PY -0.34240 0.74033 0.00000 1.07815 -0.30179 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07228 -0.24768 -0.57478 0.33185 0.31083 22 2S -0.29629 -0.45664 -0.33893 0.19568 -0.16883 23 3PX -0.49778 -0.64114 -0.88453 0.33537 0.26135 24 3PY 0.51978 -0.37016 -0.33537 0.49727 0.15089 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.07228 -0.24768 0.57478 0.33185 0.31083 27 2S -0.29629 -0.45664 0.33893 0.19568 -0.16883 28 3PX 0.49778 0.64114 -0.88453 -0.33537 -0.26135 29 3PY 0.51978 -0.37016 0.33537 0.49727 0.15089 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 0.33592 4 2PY 0.00000 0.00000 0.00000 0.33592 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14533 0.18423 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10443 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10443 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02293 0.00491 0.00000 -0.01848 0.00000 11 4YY -0.02293 0.00491 0.00000 0.01848 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 -0.06620 0.10804 0.00000 0.22995 0.00000 17 2S -0.03916 0.07582 0.00000 0.23945 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 -0.06620 0.10804 -0.19914 -0.11497 0.00000 22 2S -0.03916 0.07582 -0.20737 -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 -0.06620 0.10804 0.19914 -0.11497 0.00000 27 2S -0.03916 0.07582 0.20737 -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 0.15717 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 -0.00664 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 0.09100 0.00000 0.07148 0.00000 -0.00972 17 2S 0.06341 0.00000 0.07444 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 0.09100 -0.06191 -0.03574 0.00000 0.00926 22 2S 0.06341 -0.06446 -0.03722 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 0.09100 0.06191 -0.03574 0.00000 0.00926 27 2S 0.06341 0.06446 -0.03722 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 0.01516 -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 0.01318 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 -0.00433 -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 0.21027 17 2S 0.20081 0.19647 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 -0.04506 -0.00285 -0.00095 0.00000 22 2S -0.04506 -0.05956 -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 -0.04506 0.00285 -0.00095 0.00000 27 2S -0.04506 -0.05956 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 0.21027 22 2S 0.20081 0.19647 23 3PX 0.00699 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 -0.02584 -0.04506 0.00224 -0.00200 0.00000 27 2S -0.04506 -0.05956 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 0.21027 27 2S 0.20081 0.19647 28 3PX -0.00699 -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 2.05024 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33592 4 2PY 0.00000 0.00000 0.00000 0.33592 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15619 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 0.03034 0.00000 0.09266 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 0.03034 0.06949 0.02316 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 0.03034 0.06949 0.02316 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 0.15717 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 0.03288 0.00000 -0.00094 17 2S 0.04375 0.00000 0.04613 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 0.03460 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 0.03460 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 0.21027 17 2S 0.13219 0.19647 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 0.21027 22 2S 0.13219 0.19647 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 0.21027 27 2S 0.13219 0.19647 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 0.59340 3 2PX 0.67456 4 2PY 0.67456 5 2PZ 0.00000 6 3S 0.51260 7 3PX 0.21654 8 3PY 0.21654 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 0.52493 17 2S 0.50042 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52493 22 2S 0.50042 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52493 27 2S 0.50042 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673019 0.410814 0.410814 0.410814 2 H 0.410814 0.671542 -0.025422 -0.025422 3 H 0.410814 -0.025422 0.671542 -0.025422 4 H 0.410814 -0.025422 -0.025422 0.671542 Mulliken atomic charges: 1 1 B 0.094539 2 H -0.031513 3 H -0.031513 4 H -0.031513 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 33.8257 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= -9.0171 YY= -9.0171 ZZ= -6.9774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1135 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5341 YYYY= -22.5341 ZZZZ= -6.6224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5114 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426022740926D+00 E-N=-7.542479355671D+01 KE= 2.631792880405D+01 Symmetry A1 KE= 2.486139581288D+01 Symmetry A2 KE= 5.914673065454D-34 Symmetry B1 KE= 1.456532991175D+00 Symmetry B2 KE= 3.774370660089D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771401 10.797555 2 (A1')--O -0.512537 0.904876 3 (E')--O -0.350794 0.728266 4 (E')--O -0.350794 0.728266 5 (A2")--V -0.066053 0.640361 6 (A1')--V 0.168390 0.935058 7 (E')--V 0.179289 0.644594 8 (E')--V 0.179289 0.644594 9 (E')--V 0.381146 1.276271 10 (E')--V 0.381146 1.276271 11 (A2")--V 0.444136 1.575603 12 (A1')--V 0.473842 1.100126 13 (E')--V 0.903286 2.068413 14 (E')--V 0.903286 2.068413 15 (A1')--V 0.913008 2.206180 16 (E")--V 1.170852 1.998405 17 (E")--V 1.170852 1.998405 18 (A1')--V 1.576028 2.551407 19 (E')--V 1.620619 2.662744 20 (E')--V 1.620619 2.662744 21 (A2')--V 2.006181 2.767805 22 (A2")--V 2.211920 2.992405 23 (E")--V 2.392340 3.186747 24 (E")--V 2.392340 3.186747 25 (E')--V 2.552138 3.394151 26 (E')--V 2.552138 3.394151 27 (A1')--V 3.001825 4.298304 28 (E')--V 3.244881 4.546113 29 (E')--V 3.244881 4.546113 30 (A1')--V 3.462671 7.477855 Total kinetic energy from orbitals= 2.631792880405D+01 1\1\GINC-CX1-15-36-1\SP\RB3LYP\6-31G(d,p)\B1H3\SCAN-USER-1\22-Feb-2013 \0\\# b3lyp/6-31g(d,p) geom=connectivity pop=full\\BH3 molecular orbit als Faber\\0,1\B,0,0.,0.,0.\H,0,0.,1.1923233,0.\H,0,1.03258226,-0.5961 6165,0.\H,0,-1.03258226,-0.59616165,0.\\Version=EM64L-G09RevC.01\State =1-A1'\HF=-26.6153236\RMSD=1.319e-09\Dipole=0.,0.,0.\Quadrupole=-0.505 4685,-0.5054685,1.010937,0.,0.,0.\PG=D03H [O(B1),3C2(H1)]\\@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 3.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 13:41:56 2013.