Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5504. 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: EM64W-G09RevD.01 13-Apr-2013 08-May-2018 ****************************************** %chk=H:\2ndyearlab\BH3\ige_bh3_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- BH3 frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 0. 1.19232 H 0. 1.03256 -0.59616 H 0. -1.03256 -0.59616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000002 2 1 0 0.000000 0.000000 1.192317 3 1 0 0.000000 1.032560 -0.596163 4 1 0 0.000000 -1.032560 -0.596163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192315 0.000000 3 H 1.192306 2.065149 0.000000 4 H 1.192306 2.065149 2.065120 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.000002 2 1 0 0.000000 0.000000 1.192317 3 1 0 0.000000 1.032560 -0.596163 4 1 0 0.000000 -1.032560 -0.596163 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1643381 235.1554974 117.5799588 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 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 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 5 symmetry adapted basis functions of B1 symmetry. There are 8 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 7.4261130883 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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 5 8 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 5 8 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=994387. 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) = -26.6153236354 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0113 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971020. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 8.67D-16 8.33D-09 XBig12= 8.58D+00 2.15D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.67D-16 8.33D-09 XBig12= 3.59D-02 1.05D-01. 12 vectors produced by pass 2 Test12= 8.67D-16 8.33D-09 XBig12= 1.91D-05 2.27D-03. 11 vectors produced by pass 3 Test12= 8.67D-16 8.33D-09 XBig12= 1.39D-08 6.06D-05. 8 vectors produced by pass 4 Test12= 8.67D-16 8.33D-09 XBig12= 5.44D-12 1.19D-06. 1 vectors produced by pass 5 Test12= 8.67D-16 8.33D-09 XBig12= 1.50D-15 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 8.85D-17 Solved reduced A of dimension 56 with 12 vectors. Isotropic polarizability for W= 0.000000 13.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35080 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16840 0.17929 0.17930 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91302 1.17085 1.17085 1.57603 1.62062 Alpha virt. eigenvalues -- 1.62065 2.00618 2.21193 2.39235 2.39236 Alpha virt. eigenvalues -- 2.55215 2.55217 3.00186 3.24490 3.24493 Alpha virt. eigenvalues -- 3.46266 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (B1)--V Eigenvalues -- -6.77140 -0.51254 -0.35080 -0.35079 -0.06605 1 1 B 1S 0.99266 -0.19935 0.00000 0.00000 0.00000 2 2S 0.05462 0.33253 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.48410 4 2PY 0.00000 0.00000 0.00000 0.40983 0.00000 5 2PZ 0.00000 0.00000 0.40983 0.00000 0.00000 6 3S -0.01701 0.27980 0.00001 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.61546 8 3PY 0.00000 0.00000 0.00000 0.12740 0.00000 9 3PZ 0.00000 0.00000 0.12740 0.00000 0.00000 10 4XX -0.01014 -0.01335 0.00000 0.00000 0.00000 11 4YY -0.00974 0.00898 -0.02255 0.00000 0.00000 12 4ZZ -0.00974 0.00898 0.02255 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 -0.02604 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 0.00000 0.01424 19 3PY 0.00000 0.00000 0.00000 0.00587 0.00000 20 3PZ -0.00031 -0.01021 -0.00846 0.00000 0.00000 21 3 H 1S -0.00070 0.16257 -0.14027 0.24296 0.00000 22 2S 0.00307 0.11350 -0.14606 0.25299 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.01424 24 3PY -0.00027 -0.00884 0.00620 -0.00488 0.00000 25 3PZ 0.00016 0.00511 0.00228 0.00620 0.00000 26 4 H 1S -0.00070 0.16257 -0.14027 -0.24296 0.00000 27 2S 0.00307 0.11350 -0.14606 -0.25299 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.01424 29 3PY 0.00027 0.00884 -0.00620 -0.00488 0.00000 30 3PZ 0.00016 0.00511 0.00228 -0.00620 0.00000 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.16840 0.17929 0.17930 0.38115 0.38115 1 1 B 1S -0.16530 0.00000 -0.00004 0.00000 0.00000 2 2S 0.24494 0.00000 0.00007 0.00000 0.00001 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.31841 0.00000 -0.98421 0.00000 5 2PZ 0.00009 0.00000 -0.31842 0.00000 -0.98421 6 3S 2.57151 0.00000 0.00075 0.00000 -0.00004 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.84724 0.00000 1.34056 0.00000 9 3PZ 0.00047 0.00000 -1.84728 0.00000 1.34061 10 4XX 0.02881 0.00000 0.00001 0.00000 0.00000 11 4YY 0.00875 0.00000 -0.02907 0.00000 0.03335 12 4ZZ 0.00873 0.00000 0.02908 0.00000 -0.03335 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 0.03357 0.00000 0.03851 0.00000 16 2 H 1S -0.07813 0.00000 0.11075 0.00000 -0.22067 17 2S -1.26438 0.00000 1.91846 0.00000 -0.10053 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.02363 0.00000 0.00416 0.00000 20 3PZ -0.00565 0.00000 0.00364 0.00000 0.03947 21 3 H 1S -0.07809 -0.09593 -0.05540 -0.19111 0.11034 22 2S -1.26364 -1.66172 -0.95978 -0.08702 0.05027 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY -0.00489 0.00317 -0.01181 0.03064 -0.01529 25 3PZ 0.00283 0.01181 -0.01681 -0.01529 0.01299 26 4 H 1S -0.07809 0.09593 -0.05540 0.19111 0.11034 27 2S -1.26364 1.66172 -0.95978 0.08702 0.05027 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00489 0.00317 0.01181 0.03064 0.01529 30 3PZ 0.00283 -0.01181 -0.01681 0.01529 0.01299 11 12 13 14 15 (B1)--V (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.44413 0.47384 0.90329 0.90329 0.91302 1 1 B 1S 0.00000 -0.03926 0.00000 -0.00003 0.05073 2 2S 0.00000 -1.49866 0.00000 0.00072 -1.40816 3 2PX 1.17923 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.59259 0.00000 0.00000 5 2PZ 0.00000 -0.00001 0.00000 0.59259 0.00031 6 3S 0.00000 2.74755 0.00000 -0.00171 3.38220 7 3PX -1.12330 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.46016 0.00000 0.00000 9 3PZ 0.00000 -0.00002 0.00000 -1.46018 -0.00078 10 4XX 0.00000 0.04425 0.00000 0.00013 -0.26096 11 4YY 0.00000 -0.14030 0.00000 0.37082 0.15921 12 4ZZ 0.00000 -0.14030 0.00000 -0.37097 0.15883 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 0.42828 0.00000 0.00000 16 2 H 1S 0.00000 -0.28177 0.00000 -0.84390 0.61180 17 2S 0.00000 -0.36583 0.00000 1.87792 -1.40529 18 3PX 0.01328 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.04950 0.00000 0.00000 20 3PZ 0.00000 -0.00436 0.00000 -0.07704 0.05322 21 3 H 1S 0.00000 -0.28177 -0.73056 0.42148 0.61244 22 2S 0.00000 -0.36587 1.62570 -0.93789 -1.40676 23 3PX 0.01328 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00378 -0.04538 0.05476 0.04616 25 3PZ 0.00000 0.00218 0.05478 0.01789 -0.02662 26 4 H 1S 0.00000 -0.28177 0.73056 0.42148 0.61244 27 2S 0.00000 -0.36587 -1.62570 -0.93789 -1.40676 28 3PX 0.01328 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00378 -0.04538 -0.05476 -0.04616 30 3PZ 0.00000 0.00218 -0.05478 0.01789 -0.02662 16 17 18 19 20 (B1)--V (A2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 1.17085 1.17085 1.57603 1.62062 1.62065 1 1 B 1S 0.00000 0.00000 0.06778 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01255 0.00001 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18692 5 2PZ 0.00000 0.00000 0.00000 -0.18692 0.00000 6 3S 0.00000 0.00000 -0.57333 0.00003 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40439 9 3PZ 0.00000 0.00000 -0.00001 -0.40441 0.00000 10 4XX 0.00000 0.00000 1.08899 -0.00005 0.00000 11 4YY 0.00000 0.00000 -0.42595 0.69912 0.00000 12 4ZZ 0.00000 0.00000 -0.42601 -0.69908 0.00000 13 4XY 0.00000 0.86906 0.00000 0.00000 0.00000 14 4XZ 0.86906 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.80725 16 2 H 1S 0.00000 0.00000 0.41370 0.74546 0.00000 17 2S 0.00000 0.00000 0.00185 -0.11379 0.00000 18 3PX 0.22781 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.28432 20 3PZ 0.00000 0.00000 0.07636 0.15179 0.00000 21 3 H 1S 0.00000 0.00000 0.41366 -0.37276 0.64561 22 2S 0.00000 0.00000 0.00187 0.05689 -0.09856 23 3PX -0.11390 0.19728 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.06613 0.05738 0.18492 25 3PZ 0.00000 0.00000 -0.03816 0.25117 0.05737 26 4 H 1S 0.00000 0.00000 0.41366 -0.37276 -0.64561 27 2S 0.00000 0.00000 0.00187 0.05689 0.09856 28 3PX -0.11390 -0.19728 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 -0.06613 -0.05738 0.18492 30 3PZ 0.00000 0.00000 -0.03816 0.25117 -0.05737 21 22 23 24 25 (B2)--V (B1)--V (A2)--V (B1)--V (B2)--V Eigenvalues -- 2.00618 2.21193 2.39235 2.39236 2.55215 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 -0.17267 0.00000 0.00001 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.29797 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.20020 0.00000 0.00001 0.00000 8 3PY 0.00001 0.00000 0.00000 0.00000 -0.47790 9 3PZ 0.00000 0.00000 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 -0.61576 0.00000 0.00000 14 4XZ 0.00000 -0.00002 0.00000 -0.61576 0.00000 15 4YZ -0.00001 0.00000 0.00000 0.00000 -0.39802 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 0.00000 0.60456 0.00000 0.83936 0.00000 19 3PY 0.57796 0.00000 0.00000 0.00000 0.80717 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00001 0.00000 0.00000 0.00000 -0.12520 22 2S 0.00001 0.00000 0.00000 0.00000 0.51319 23 3PX 0.00000 0.60451 0.72693 -0.41972 0.00000 24 3PY -0.28901 0.00000 0.00000 0.00000 -0.05501 25 3PZ -0.50054 0.00000 0.00000 0.00000 0.49778 26 4 H 1S 0.00001 0.00000 0.00000 0.00000 0.12520 27 2S -0.00001 0.00000 0.00000 0.00000 -0.51319 28 3PX 0.00000 0.60451 -0.72693 -0.41972 0.00000 29 3PY -0.28901 0.00000 0.00000 0.00000 -0.05501 30 3PZ 0.50054 0.00000 0.00000 0.00000 -0.49778 26 27 28 29 30 (A1)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.55217 3.00186 3.24490 3.24493 3.46266 1 1 B 1S 0.00000 -0.13586 -0.00002 0.00000 -0.45577 2 2S -0.00001 1.19263 0.00016 0.00000 4.04084 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.97607 0.00000 5 2PZ -0.29799 -0.00003 0.97605 0.00000 -0.00003 6 3S -0.00001 0.84628 0.00004 0.00000 0.72677 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.18137 0.00000 9 3PZ -0.47791 -0.00002 0.18137 0.00000 -0.00001 10 4XX 0.00001 -0.79555 -0.00008 0.00000 -1.89167 11 4YY -0.34471 0.13895 -0.94177 0.00000 -2.35325 12 4ZZ 0.34468 0.13899 0.94157 0.00000 -2.35334 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 1.08738 0.00000 16 2 H 1S -0.14455 -0.24771 -0.66371 0.00000 0.31086 17 2S 0.59260 -0.45661 -0.39136 0.00000 -0.16884 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 -0.30366 0.00000 20 3PZ -0.34244 0.74034 1.07814 0.00000 -0.30181 21 3 H 1S 0.07228 -0.24771 0.33188 0.57484 0.31082 22 2S -0.29629 -0.45665 0.19567 0.33893 -0.16887 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.49777 0.64117 -0.33537 -0.88453 -0.26132 25 3PZ 0.51978 -0.37016 0.49730 0.33540 0.15086 26 4 H 1S 0.07228 -0.24771 0.33188 -0.57484 0.31082 27 2S -0.29629 -0.45665 0.19567 -0.33893 -0.16887 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY -0.49777 -0.64117 0.33537 -0.88453 0.26132 30 3PZ 0.51978 -0.37016 0.49730 -0.33540 0.15086 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 0.00000 4 2PY 0.00000 0.00000 0.00000 0.33593 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33592 6 3S -0.14533 0.18423 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10442 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10442 10 4XX -0.01481 -0.00999 0.00000 0.00000 0.00000 11 4YY -0.02293 0.00491 0.00000 0.00000 -0.01848 12 4ZZ -0.02293 0.00491 0.00000 0.00000 0.01848 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 -0.02134 0.00000 16 2 H 1S -0.06620 0.10804 0.00000 0.00000 0.22995 17 2S -0.03916 0.07582 0.00000 0.00000 0.23945 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00481 0.00000 20 3PZ 0.00345 -0.00683 0.00000 0.00000 -0.00694 21 3 H 1S -0.06620 0.10804 0.00000 0.19914 -0.11498 22 2S -0.03916 0.07582 0.00000 0.20737 -0.11972 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00298 -0.00591 0.00000 -0.00400 0.00509 25 3PZ -0.00172 0.00341 0.00000 0.00509 0.00187 26 4 H 1S -0.06620 0.10804 0.00000 -0.19914 -0.11498 27 2S -0.03916 0.07582 0.00000 -0.20737 -0.11972 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY -0.00298 0.00591 0.00000 -0.00400 -0.00509 30 3PZ -0.00172 0.00341 0.00000 -0.00509 0.00187 6 7 8 9 10 6 3S 0.15716 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.03246 9 3PZ 0.00000 0.00000 0.00000 0.03246 10 4XX -0.00713 0.00000 0.00000 0.00000 0.00056 11 4YY 0.00536 0.00000 0.00000 -0.00575 -0.00004 12 4ZZ 0.00536 0.00000 0.00000 0.00575 -0.00004 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 -0.00664 0.00000 0.00000 16 2 H 1S 0.09100 0.00000 0.00000 0.07148 -0.00433 17 2S 0.06341 0.00000 0.00000 0.07443 -0.00309 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00149 0.00000 0.00000 20 3PZ -0.00570 0.00000 0.00000 -0.00216 0.00028 21 3 H 1S 0.09100 0.00000 0.06191 -0.03574 -0.00433 22 2S 0.06341 0.00000 0.06446 -0.03722 -0.00309 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY -0.00494 0.00000 -0.00124 0.00158 0.00024 25 3PZ 0.00285 0.00000 0.00158 0.00058 -0.00014 26 4 H 1S 0.09100 0.00000 -0.06191 -0.03574 -0.00433 27 2S 0.06341 0.00000 -0.06446 -0.03722 -0.00309 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00494 0.00000 -0.00124 -0.00158 -0.00024 30 3PZ 0.00285 0.00000 -0.00158 0.00058 -0.00014 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00067 0.00137 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 16 2 H 1S -0.00972 0.01559 0.00000 0.00000 0.00000 17 2S -0.01120 0.01515 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00031 20 3PZ 0.00020 -0.00056 0.00000 0.00000 0.00000 21 3 H 1S 0.00926 -0.00339 0.00000 0.00000 -0.01265 22 2S 0.00857 -0.00461 0.00000 0.00000 -0.01318 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY -0.00043 0.00013 0.00000 0.00000 0.00025 25 3PZ -0.00001 0.00019 0.00000 0.00000 -0.00032 26 4 H 1S 0.00926 -0.00339 0.00000 0.00000 0.01265 27 2S 0.00857 -0.00461 0.00000 0.00000 0.01318 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00043 -0.00013 0.00000 0.00000 0.00025 30 3PZ -0.00001 0.00019 0.00000 0.00000 0.00032 16 17 18 19 20 16 2 H 1S 0.21027 17 2S 0.20081 0.19647 18 3PX 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00007 20 3PZ -0.00807 -0.00727 0.00000 0.00000 0.00035 21 3 H 1S -0.02584 -0.04505 0.00000 0.00285 -0.00095 22 2S -0.04505 -0.05956 0.00000 0.00297 0.00015 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00061 0.00162 0.00000 -0.00006 0.00008 25 3PZ 0.00294 0.00249 0.00000 0.00007 -0.00014 26 4 H 1S -0.02584 -0.04505 0.00000 -0.00285 -0.00095 27 2S -0.04505 -0.05956 0.00000 -0.00297 0.00015 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY -0.00061 -0.00162 0.00000 -0.00006 -0.00008 30 3PZ 0.00294 0.00249 0.00000 -0.00007 -0.00014 21 22 23 24 25 21 3 H 1S 0.21027 22 2S 0.20081 0.19647 23 3PX 0.00000 0.00000 0.00000 24 3PY -0.00699 -0.00629 0.00000 0.00028 25 3PZ 0.00403 0.00363 0.00000 -0.00012 0.00014 26 4 H 1S -0.02584 -0.04506 0.00000 -0.00224 -0.00200 27 2S -0.04506 -0.05956 0.00000 -0.00135 -0.00265 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00224 0.00135 0.00000 -0.00019 0.00000 30 3PZ -0.00200 -0.00265 0.00000 0.00000 -0.00001 26 27 28 29 30 26 4 H 1S 0.21027 27 2S 0.20081 0.19647 28 3PX 0.00000 0.00000 0.00000 29 3PY 0.00699 0.00629 0.00000 0.00028 30 3PZ 0.00403 0.00363 0.00000 0.00012 0.00014 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 0.00000 4 2PY 0.00000 0.00000 0.00000 0.33593 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33592 6 3S -0.02888 0.15618 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06512 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06512 10 4XX -0.00135 -0.00722 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00355 0.00000 0.00000 0.00000 12 4ZZ -0.00209 0.00355 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 0.00000 0.09266 17 2S -0.00421 0.03986 0.00000 0.00000 0.08682 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00071 0.00000 20 3PZ -0.00013 0.00167 0.00000 0.00000 0.00216 21 3 H 1S -0.00196 0.03034 0.00000 0.06950 0.02317 22 2S -0.00421 0.03986 0.00000 0.06511 0.02170 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY -0.00010 0.00125 0.00000 0.00079 0.00101 25 3PZ -0.00003 0.00042 0.00000 0.00101 0.00006 26 4 H 1S -0.00196 0.03034 0.00000 0.06950 0.02317 27 2S -0.00421 0.03986 0.00000 0.06511 0.02170 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY -0.00010 0.00125 0.00000 0.00079 0.00101 30 3PZ -0.00003 0.00042 0.00000 0.00101 0.00006 6 7 8 9 10 6 3S 0.15716 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.03246 9 3PZ 0.00000 0.00000 0.00000 0.03246 10 4XX -0.00449 0.00000 0.00000 0.00000 0.00056 11 4YY 0.00338 0.00000 0.00000 0.00000 -0.00001 12 4ZZ 0.00338 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 0.00000 0.03287 -0.00042 17 2S 0.04375 0.00000 0.00000 0.04613 -0.00109 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00024 0.00000 0.00000 20 3PZ 0.00074 0.00000 0.00000 0.00005 -0.00002 21 3 H 1S 0.03080 0.00000 0.02466 0.00822 -0.00042 22 2S 0.04375 0.00000 0.03460 0.01153 -0.00109 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00056 0.00000 -0.00003 0.00013 -0.00002 25 3PZ 0.00019 0.00000 0.00013 0.00007 -0.00001 26 4 H 1S 0.03080 0.00000 0.02466 0.00822 -0.00042 27 2S 0.04375 0.00000 0.03460 0.01153 -0.00109 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00056 0.00000 -0.00003 0.00013 -0.00002 30 3PZ 0.00019 0.00000 0.00013 0.00007 -0.00001 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00022 0.00137 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 16 2 H 1S -0.00094 0.00742 0.00000 0.00000 0.00000 17 2S -0.00395 0.00720 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00009 20 3PZ -0.00002 0.00023 0.00000 0.00000 0.00000 21 3 H 1S 0.00353 -0.00065 0.00000 0.00000 0.00360 22 2S 0.00381 -0.00177 0.00000 0.00000 0.00121 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00009 -0.00003 0.00000 0.00000 0.00007 25 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 4 H 1S 0.00353 -0.00065 0.00000 0.00000 0.00360 27 2S 0.00381 -0.00177 0.00000 0.00000 0.00121 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00009 -0.00003 0.00000 0.00000 0.00007 30 3PZ 0.00000 -0.00001 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 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00035 21 3 H 1S -0.00013 -0.00403 0.00000 0.00001 0.00000 22 2S -0.00403 -0.01744 0.00000 0.00010 -0.00001 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 25 3PZ 0.00001 0.00014 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00000 0.00001 0.00000 27 2S -0.00403 -0.01744 0.00000 0.00010 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 30 3PZ 0.00001 0.00014 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 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 26 4 H 1S -0.00013 -0.00403 0.00000 0.00001 0.00000 27 2S -0.00403 -0.01744 0.00000 0.00009 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00009 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 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00028 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59341 3 2PX 0.00000 4 2PY 0.67456 5 2PZ 0.67456 6 3S 0.51259 7 3PX 0.00000 8 3PY 0.21654 9 3PZ 0.21654 10 4XX -0.01713 11 4YY 0.01591 12 4ZZ 0.01591 13 4XY 0.00000 14 4XZ 0.00000 15 4YZ 0.01102 16 2 H 1S 0.52493 17 2S 0.50042 18 3PX 0.00000 19 3PY 0.00114 20 3PZ 0.00502 21 3 H 1S 0.52493 22 2S 0.50041 23 3PX 0.00000 24 3PY 0.00405 25 3PZ 0.00211 26 4 H 1S 0.52493 27 2S 0.50041 28 3PX 0.00000 29 3PY 0.00405 30 3PZ 0.00211 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673008 0.410816 0.410817 0.410817 2 H 0.410816 0.671542 -0.025422 -0.025422 3 H 0.410817 -0.025422 0.671542 -0.025423 4 H 0.410817 -0.025422 -0.025423 0.671542 Mulliken charges: 1 1 B 0.094543 2 H -0.031515 3 H -0.031514 4 H -0.031514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513685 2 H -0.171224 3 H -0.171230 4 H -0.171230 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8253 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= -6.9774 YY= -9.0170 ZZ= -9.0170 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3598 YY= -0.6799 ZZ= -0.6799 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1134 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1135 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6223 YYYY= -22.5335 ZZZZ= -22.5338 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0904 XXZZ= -5.0904 YYZZ= -7.5112 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426113088314D+00 E-N=-7.542500984488D+01 KE= 2.631797347971D+01 Symmetry A1 KE= 2.486142163228D+01 Symmetry A2 KE= 4.518859296568D-35 Symmetry B1 KE= 4.140080491953D-33 Symmetry B2 KE= 1.456551847434D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.771396 10.797553 2 (A1)--O -0.512539 0.904886 3 (A1)--O -0.350796 0.728272 4 (B2)--O -0.350794 0.728276 5 (B1)--V -0.066054 0.640364 6 (A1)--V 0.168395 0.935050 7 (B2)--V 0.179293 0.644587 8 (A1)--V 0.179295 0.644592 9 (B2)--V 0.381145 1.276264 10 (A1)--V 0.381146 1.276261 11 (B1)--V 0.444133 1.575599 12 (A1)--V 0.473839 1.100119 13 (B2)--V 0.903291 2.068412 14 (A1)--V 0.903295 2.068425 15 (A1)--V 0.913016 2.206195 16 (B1)--V 1.170853 1.998405 17 (A2)--V 1.170855 1.998408 18 (A1)--V 1.576035 2.551429 19 (A1)--V 1.620622 2.662755 20 (B2)--V 1.620646 2.662782 21 (B2)--V 2.006181 2.767808 22 (B1)--V 2.211927 2.992418 23 (A2)--V 2.392353 3.186761 24 (B1)--V 2.392357 3.186766 25 (B2)--V 2.552152 3.394170 26 (A1)--V 2.552174 3.394195 27 (A1)--V 3.001856 4.298277 28 (A1)--V 3.244904 4.546154 29 (B2)--V 3.244925 4.546195 30 (A1)--V 3.462656 7.477903 Total kinetic energy from orbitals= 2.631797347971D+01 Exact polarizability: 8.184 0.000 15.869 0.000 0.000 15.869 Approx polarizability: 10.593 0.000 18.729 0.000 0.000 18.729 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BH3 frequency and MOs Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68890 2 B 1 S Val( 2S) 0.98292 -0.10395 3 B 1 S Ryd( 3S) 0.00000 0.54800 4 B 1 S Ryd( 4S) 0.00000 3.40509 5 B 1 px Val( 2p) 0.00000 -0.03568 6 B 1 px Ryd( 3p) 0.00000 0.41588 7 B 1 py Val( 2p) 0.85872 0.10696 8 B 1 py Ryd( 3p) 0.00000 0.37501 9 B 1 pz Val( 2p) 0.85872 0.10696 10 B 1 pz Ryd( 3p) 0.00000 0.37501 11 B 1 dxy Ryd( 3d) 0.00000 1.39254 12 B 1 dxz Ryd( 3d) 0.00000 1.39254 13 B 1 dyz Ryd( 3d) 0.00103 2.01326 14 B 1 dx2y2 Ryd( 3d) 0.00071 1.75851 15 B 1 dz2 Ryd( 3d) 0.00092 1.92833 16 H 2 S Val( 1S) 1.09852 -0.03979 17 H 2 S Ryd( 2S) 0.00012 0.73981 18 H 2 px Ryd( 2p) 0.00000 2.18371 19 H 2 py Ryd( 2p) 0.00001 2.25982 20 H 2 pz Ryd( 2p) 0.00045 2.89182 21 H 3 S Val( 1S) 1.09853 -0.03978 22 H 3 S Ryd( 2S) 0.00012 0.73981 23 H 3 px Ryd( 2p) 0.00000 2.18372 24 H 3 py Ryd( 2p) 0.00034 2.73383 25 H 3 pz Ryd( 2p) 0.00012 2.41784 26 H 4 S Val( 1S) 1.09853 -0.03978 27 H 4 S Ryd( 2S) 0.00012 0.73981 28 H 4 px Ryd( 2p) 0.00000 2.18372 29 H 4 py Ryd( 2p) 0.00034 2.73383 30 H 4 pz Ryd( 2p) 0.00012 2.41784 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29734 1.99964 2.70036 0.00266 4.70266 H 2 -0.09911 0.00000 1.09852 0.00059 1.09911 H 3 -0.09911 0.00000 1.09853 0.00059 1.09911 H 4 -0.09911 0.00000 1.09853 0.00059 1.09911 ======================================================================= * 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 7.99444 0.00556 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99480 ( 99.913% of 6) ================== ============================ Total Lewis 7.99444 ( 99.931% of 8) ----------------------------------------------------- Valence non-Lewis 0.00514 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00556 ( 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 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0018 0.0316 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 0.0000 -0.0202 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 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 -0.0194 -0.0051 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0175 0.0101 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 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 -0.0194 -0.0051 ( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 0.0175 0.0101 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 0.00( 0.00%)d 1.00(100.00%) 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 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) B 1 s( 0.05%)p 0.66( 0.03%)d99.99( 99.92%) 15. (0.00000) RY*(10) B 1 s( 0.02%)p 5.93( 0.09%)d99.99( 99.90%) 16. (0.00013) RY*( 1) H 2 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0000 0.0000 -0.0690 17. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.52%)p99.99( 99.48%) 20. (0.00013) RY*( 1) H 3 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0000 -0.0598 0.0345 21. (0.00000) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 3) H 3 s( 0.39%)p99.99( 99.61%) 23. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 24. (0.00013) RY*( 1) H 4 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0000 0.0598 0.0345 25. (0.00000) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 3) H 4 s( 0.39%)p99.99( 99.61%) 27. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 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 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0018 0.0316 ( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 0.0000 -0.0202 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 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 -0.0194 -0.0051 ( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0175 0.0101 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 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 -0.0194 -0.0051 ( 45.04%) -0.6711* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 0.0175 0.0101 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 -0.43089 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99827 -0.43089 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99827 -0.43089 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68893 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54800 6. RY*( 1) B 1 0.00000 3.40509 7. RY*( 2) B 1 0.00000 -0.03568 8. RY*( 3) B 1 0.00000 0.41588 9. RY*( 4) B 1 0.00000 0.37501 10. RY*( 5) B 1 0.00000 0.37501 11. RY*( 6) B 1 0.00000 1.39254 12. RY*( 7) B 1 0.00000 1.39254 13. RY*( 8) B 1 0.00000 2.00292 14. RY*( 9) B 1 0.00000 1.75290 15. RY*( 10) B 1 0.00000 1.91961 16. RY*( 1) H 2 0.00013 0.75929 17. RY*( 2) H 2 0.00001 2.25982 18. RY*( 3) H 2 0.00000 2.18371 19. RY*( 4) H 2 0.00000 2.86992 20. RY*( 1) H 3 0.00013 0.75929 21. RY*( 2) H 3 0.00000 2.18372 22. RY*( 3) H 3 0.00000 2.71792 23. RY*( 4) H 3 0.00001 2.41184 24. RY*( 1) H 4 0.00013 0.75929 25. RY*( 2) H 4 0.00000 2.18372 26. RY*( 3) H 4 0.00000 2.71792 27. RY*( 4) H 4 0.00001 2.41184 28. BD*( 1) B 1 - H 2 0.00171 0.43841 29. BD*( 1) B 1 - H 3 0.00171 0.43843 30. BD*( 1) B 1 - H 4 0.00171 0.43843 ------------------------------- Total Lewis 7.99444 ( 99.9305%) Valence non-Lewis 0.00514 ( 0.0643%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -18.4109 -13.9057 -9.0110 0.0002 0.0008 0.0008 Low frequencies --- 1162.9560 1213.1296 1213.1435 Diagonal vibrational polarizability: 1.8418906 0.7179592 0.7179493 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A1 B2 Frequencies -- 1162.9560 1213.1296 1213.1435 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9985 0.9600 0.9600 IR Inten -- 92.5672 14.0549 14.0545 Atom AN X Y Z X Y Z X Y Z 1 5 0.16 0.00 0.00 0.00 0.00 0.10 0.00 -0.10 0.00 2 1 -0.57 0.00 0.00 0.00 0.00 0.08 0.00 0.81 0.00 3 1 -0.57 0.00 0.00 0.00 -0.39 -0.59 0.00 0.14 0.39 4 1 -0.57 0.00 0.00 0.00 0.39 -0.59 0.00 0.14 -0.39 4 5 6 A1 A1 B2 Frequencies -- 2582.6271 2715.7406 2715.7932 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9606 4.8987 4.8989 IR Inten -- 0.0000 126.3250 126.3361 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.11 0.00 2 1 0.00 0.00 0.58 0.00 0.00 -0.81 0.00 0.02 0.00 3 1 0.00 0.50 -0.29 0.00 0.36 -0.19 0.00 -0.60 0.36 4 1 0.00 -0.50 -0.29 0.00 -0.36 -0.19 0.00 -0.60 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.67438 7.67467 15.34905 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 11.28609 11.28567 5.64294 Rotational constants (GHZ): 235.16434 235.15550 117.57996 Zero-point vibrational energy 69403.7 (Joules/Mol) 16.58788 (Kcal/Mol) Vibrational temperatures: 1673.23 1745.42 1745.44 3715.82 3907.34 (Kelvin) 3907.42 Zero-point correction= 0.026434 (Hartree/Particle) Thermal correction to Energy= 0.029318 Thermal correction to Enthalpy= 0.030263 Thermal correction to Gibbs Free Energy= 0.007846 Sum of electronic and zero-point Energies= -26.588889 Sum of electronic and thermal Energies= -26.586005 Sum of electronic and thermal Enthalpies= -26.585061 Sum of electronic and thermal Free Energies= -26.607478 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.398 6.587 47.180 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 13.189 Vibrational 16.620 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.246140D-03 -3.608818 -8.309610 Total V=0 0.354950D+09 8.550167 19.687488 Vib (Bot) 0.700007D-12 -12.154897 -27.987685 Vib (V=0) 0.100946D+01 0.004088 0.009412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.170180D+03 2.230909 5.136858 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000002166 2 1 0.000000000 0.000000000 0.000005619 3 1 0.000000000 0.000009675 -0.000003892 4 1 0.000000000 -0.000009675 -0.000003892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009675 RMS 0.000004599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.12141 Y1 0.00000 0.41917 Z1 0.00000 0.00000 0.41916 X2 -0.04047 0.00000 0.00000 0.01348 Y2 0.00000 -0.04035 0.00000 0.00000 0.03344 Z2 0.00000 0.00000 -0.23908 0.00000 0.00000 X3 -0.04047 0.00000 0.00000 0.01349 0.00000 Y3 0.00000 -0.18941 0.08606 0.00000 0.00346 Z3 0.00000 0.08606 -0.09004 0.00000 0.01731 X4 -0.04047 0.00000 0.00000 0.01349 0.00000 Y4 0.00000 -0.18941 -0.08606 0.00000 0.00346 Z4 0.00000 -0.08606 -0.09004 0.00000 -0.01731 Z2 X3 Y3 Z3 X4 Z2 0.25072 X3 0.00000 0.01348 Y3 -0.00125 0.00000 0.19641 Z3 -0.00582 0.00000 -0.09410 0.08776 X4 0.00000 0.01350 0.00000 0.00000 0.01348 Y4 0.00125 0.00000 -0.01046 -0.00928 0.00000 Z4 -0.00582 0.00000 0.00928 0.00809 0.00000 Y4 Z4 Y4 0.19641 Z4 0.09410 0.08776 ITU= 0 Eigenvalues --- 0.07544 0.07544 0.13869 0.25439 0.56271 Eigenvalues --- 0.56273 Angle between quadratic step and forces= 23.21 degrees. ClnCor: largest displacement from symmetrization is 9.74D-15 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.94D-31 for atom 2. TrRot= 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.25315 0.00001 0.00000 0.00002 0.00002 2.25317 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.95126 0.00001 0.00000 0.00005 0.00005 1.95130 Z3 -1.12658 0.00000 0.00000 0.00000 0.00000 -1.12659 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -1.95126 -0.00001 0.00000 -0.00005 -0.00005 -1.95130 Z4 -1.12658 0.00000 0.00000 0.00000 0.00000 -1.12659 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-5.188857D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-146|Freq|RB3LYP|6-31G(d,p)|B1H3|IGE15|08-Ma y-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int egral=grid=ultrafine||BH3 frequency and MOs||0,1|B,0.,0.,0.000002|H,0. ,0.,1.192317|H,0.,1.03256,-0.596163|H,0.,-1.03256,-0.596163||Version=E M64W-G09RevD.01|State=1-A1|HF=-26.6153236|RMSD=3.627e-009|RMSF=4.599e- 006|ZeroPoint=0.0264345|Thermal=0.0293183|Dipole=0.,0.,-0.0000007|Dipo leDeriv=0.4745853,0.,0.,0.,0.5332426,0.,0.,0.,0.5332279,-0.1582019,0., 0.,0.,-0.0877001,0.,0.,0.,-0.2677713,-0.1581917,0.,0.,0.,-0.2227712,0. 0779748,0.,0.077973,-0.1327283,-0.1581917,0.,0.,0.,-0.2227712,-0.07797 48,0.,-0.077973,-0.1327283|Polar=8.1844134,0.,15.8690291,0.,0.,15.8687 049|PG=C02V [C2(B1H1),SGV(H2)]|NImag=0||0.12140612,0.,0.41916688,0.,0. ,0.41915523,-0.04046670,0.,0.,0.01348331,0.,-0.04035035,0.,0.,0.033437 46,0.,0.,-0.23908155,0.,0.,0.25071772,-0.04046971,0.,0.,0.01349169,0., 0.,0.01348255,0.,-0.18940827,0.08606328,0.,0.00345645,-0.00124619,0.,0 .19640857,0.,0.08606321,-0.09003684,0.,0.01730974,-0.00581808,0.,-0.09 409502,0.08776084,-0.04046971,0.,0.,0.01349169,0.,0.,0.01349547,0.,0., 0.01348255,0.,-0.18940827,-0.08606328,0.,0.00345645,0.00124619,0.,-0.0 1045675,-0.00927793,0.,0.19640857,0.,-0.08606321,-0.09003684,0.,-0.017 30974,-0.00581808,0.,0.00927793,0.00809408,0.,0.09409502,0.08776084||0 .,0.,-0.00000217,0.,0.,-0.00000562,0.,-0.00000967,0.00000389,0.,0.0000 0967,0.00000389|||@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 08 14:49:21 2018.