Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2019 ****************************************** %chk=H:\Chemistry Year 2\Comp Labs\Inorganic Comp Labs\2nd year lab\MSS_BH_FREQU ENCY_621G_DP.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- Bh3 Frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19234 0. H 1.03259 -0.59617 0. H -1.03259 -0.59617 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192336 0.000000 3 1 0 1.032593 -0.596168 0.000000 4 1 0 -1.032593 -0.596168 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192336 0.000000 3 H 1.192336 2.065186 0.000000 4 H 1.192336 2.065186 2.065186 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 1.192336 0.000000 3 1 0 -1.032593 -0.596168 0.000000 4 1 0 1.032593 -0.596168 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1491863 235.1491863 117.5745932 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 7.4259436437 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.19D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=992019. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153236281 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0113 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970043. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 8.58D+00 2.15D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.16D-15 1.11D-08 XBig12= 6.51D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.79D-05 4.87D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.84D-07 5.52D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.70D-10 8.00D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.71D-14 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 45 with 9 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') (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 -0.51253 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16838 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47385 0.90328 0.90328 Alpha virt. eigenvalues -- 0.91300 1.17085 1.17085 1.57602 1.62061 Alpha virt. eigenvalues -- 1.62061 2.00618 2.21191 2.39233 2.39233 Alpha virt. eigenvalues -- 2.55212 2.55212 3.00180 3.24485 3.24485 Alpha virt. eigenvalues -- 3.46268 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77140 -0.51253 -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 0.40983 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40983 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 0.12740 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12740 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61547 10 4XX -0.00974 0.00898 0.00000 -0.02255 0.00000 11 4YY -0.00974 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 0.16257 0.00000 0.28054 0.00000 17 2S 0.00307 0.11350 0.00000 0.29213 0.00000 18 3PX 0.00000 0.00000 0.00586 0.00000 0.00000 19 3PY -0.00031 -0.01021 0.00000 -0.00846 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16257 -0.24296 -0.14027 0.00000 22 2S 0.00307 0.11350 -0.25300 -0.14607 0.00000 23 3PX 0.00027 0.00884 -0.00488 -0.00620 0.00000 24 3PY 0.00016 0.00511 -0.00620 0.00228 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16257 0.24296 -0.14027 0.00000 27 2S 0.00307 0.11350 0.25300 -0.14607 0.00000 28 3PX -0.00027 -0.00884 -0.00488 0.00620 0.00000 29 3PY 0.00016 0.00511 0.00620 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 -- 0.16838 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 0.00000 0.31843 -0.98423 0.00000 4 2PY 0.00000 -0.31843 0.00000 0.00000 -0.98423 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57134 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.84718 1.34063 0.00000 8 3PY 0.00000 -1.84718 0.00000 0.00000 1.34063 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00874 -0.02907 0.00000 0.00000 0.03335 11 4YY 0.00874 0.02907 0.00000 0.00000 -0.03335 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03357 0.03851 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 -0.07811 0.11077 0.00000 0.00000 -0.22067 17 2S -1.26381 1.91872 0.00000 0.00000 -0.10057 18 3PX 0.00000 0.00000 0.02363 0.00416 0.00000 19 3PY -0.00565 0.00364 0.00000 0.00000 0.03947 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07811 -0.05538 0.09593 0.19110 0.11033 22 2S -1.26381 -0.95936 1.66166 0.08710 0.05029 23 3PX 0.00489 0.01181 0.00317 0.03064 0.01529 24 3PY 0.00282 -0.01681 -0.01181 0.01529 0.01299 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07811 -0.05538 -0.09593 -0.19110 0.11033 27 2S -1.26381 -0.95936 -1.66166 -0.08710 0.05029 28 3PX -0.00489 -0.01181 0.00317 0.03064 -0.01529 29 3PY 0.00282 -0.01681 0.01181 -0.01529 0.01299 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 0.47385 0.90328 0.90328 0.91300 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05073 2 2S 0.00000 -1.49867 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 2.74749 0.00000 0.00000 3.38209 7 3PX 0.00000 0.00000 1.46012 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.46012 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14030 0.00000 0.37088 0.15900 11 4YY 0.00000 -0.14030 0.00000 -0.37088 0.15900 12 4ZZ 0.00000 0.04425 0.00000 0.00000 -0.26094 13 4XY 0.00000 0.00000 -0.42826 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 -0.36583 0.00000 1.87716 -1.40624 18 3PX 0.00000 0.00000 -0.04950 0.00000 0.00000 19 3PY 0.00000 -0.00436 0.00000 -0.07700 0.05325 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 -0.36583 1.62566 -0.93858 -1.40624 23 3PX 0.00000 0.00377 0.04537 -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 -0.36583 -1.62566 -0.93858 -1.40624 28 3PX 0.00000 -0.00377 0.04537 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 1.57602 1.62061 1.62061 1 1 B 1S 0.00000 0.00000 0.06778 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01250 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.18687 4 2PY 0.00000 0.00000 0.00000 -0.18687 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57335 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.40442 8 3PY 0.00000 0.00000 0.00000 -0.40442 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42597 0.69911 0.00000 11 4YY 0.00000 0.00000 -0.42597 -0.69911 0.00000 12 4ZZ 0.00000 0.00000 1.08899 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.80726 14 4XZ 0.86906 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86906 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41365 0.74546 0.00000 17 2S 0.00000 0.00000 0.00187 -0.11378 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.28429 19 3PY 0.00000 0.00000 0.07636 0.15179 0.00000 20 3PZ 0.00000 0.22781 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41365 -0.37273 -0.64559 22 2S 0.00000 0.00000 0.00187 0.05689 0.09854 23 3PX 0.00000 0.00000 -0.06613 -0.05738 0.18492 24 3PY 0.00000 0.00000 -0.03818 0.25117 -0.05738 25 3PZ -0.19729 -0.11390 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41365 -0.37273 0.64559 27 2S 0.00000 0.00000 0.00187 0.05689 -0.09854 28 3PX 0.00000 0.00000 0.06613 0.05738 0.18492 29 3PY 0.00000 0.00000 -0.03818 0.25117 0.05738 30 3PZ 0.19729 -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 2.21191 2.39233 2.39233 2.55212 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.29794 5 2PZ 0.00000 -0.17264 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.47792 9 3PZ 0.00000 -0.20021 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.34467 11 4YY 0.00000 0.00000 0.00000 0.00000 0.34467 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.61574 0.00000 15 4YZ 0.00000 0.00000 -0.61574 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14455 17 2S 0.00000 0.00000 0.00000 0.00000 0.59257 18 3PX 0.57797 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.34240 20 3PZ 0.00000 0.60452 0.83937 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07228 22 2S 0.00000 0.00000 0.00000 0.00000 -0.29629 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.49778 24 3PY 0.50054 0.00000 0.00000 0.00000 0.51978 25 3PZ 0.00000 0.60452 -0.41969 0.72692 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07228 27 2S 0.00000 0.00000 0.00000 0.00000 -0.29629 28 3PX -0.28899 0.00000 0.00000 0.00000 0.49778 29 3PY -0.50054 0.00000 0.00000 0.00000 0.51978 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 -- 2.55212 3.00180 3.24485 3.24485 3.46268 1 1 B 1S 0.00000 -0.13589 0.00000 0.00000 -0.45576 2 2S 0.00000 1.19275 0.00000 0.00000 4.04082 3 2PX -0.29794 0.00000 -0.97597 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.97597 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84636 0.00000 0.00000 0.72667 7 3PX -0.47792 0.00000 -0.18140 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18140 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.13883 0.00000 -0.94163 -2.35329 11 4YY 0.00000 0.13883 0.00000 0.94163 -2.35329 12 4ZZ 0.00000 -0.79565 0.00000 0.00000 -1.89163 13 4XY -0.39799 0.00000 1.08731 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 -0.24765 0.00000 -0.66366 0.31082 17 2S 0.00000 -0.45665 0.00000 -0.39137 -0.16881 18 3PX 0.80717 0.00000 -0.30364 0.00000 0.00000 19 3PY 0.00000 0.74031 0.00000 1.07814 -0.30180 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.12519 -0.24765 -0.57475 0.33183 0.31082 22 2S -0.51318 -0.45665 -0.33894 0.19568 -0.16881 23 3PX -0.05501 -0.64113 -0.88452 0.33537 0.26137 24 3PY -0.49778 -0.37016 -0.33537 0.49727 0.15090 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.12519 -0.24765 0.57475 0.33183 0.31082 27 2S 0.51318 -0.45665 0.33894 0.19568 -0.16881 28 3PX -0.05501 0.64113 -0.88452 -0.33537 -0.26137 29 3PY 0.49778 -0.37016 0.33537 0.49727 0.15090 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 -0.11973 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 -0.11973 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 0.04614 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 0.67455 4 2PY 0.67455 5 2PZ 0.00000 6 3S 0.51261 7 3PX 0.21655 8 3PY 0.21655 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 0.52492 17 2S 0.50042 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52492 22 2S 0.50042 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52492 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 3.673023 0.410812 0.410812 0.410812 2 H 0.410812 0.671544 -0.025421 -0.025421 3 H 0.410812 -0.025421 0.671544 -0.025421 4 H 0.410812 -0.025421 -0.025421 0.671544 Mulliken charges: 1 1 B 0.094541 2 H -0.031514 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 0.513684 2 H -0.171220 3 H -0.171226 4 H -0.171226 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8262 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= -6.9775 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= -22.5345 YYYY= -22.5345 ZZZZ= -6.6225 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5115 XXZZ= -5.0906 YYZZ= -5.0906 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.425943643684D+00 E-N=-7.542460431628D+01 KE= 2.631789043813D+01 Symmetry A1 KE= 2.486137079375D+01 Symmetry A2 KE= 5.914418884615D-34 Symmetry B1 KE= 1.456519644382D+00 Symmetry B2 KE= 3.774286055225D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771405 10.797556 2 (A1')--O -0.512535 0.904869 3 (E')--O -0.350792 0.728260 4 (E')--O -0.350792 0.728260 5 (A2")--V -0.066054 0.640361 6 (A1')--V 0.168384 0.935065 7 (E')--V 0.179286 0.644601 8 (E')--V 0.179286 0.644601 9 (E')--V 0.381148 1.276276 10 (E')--V 0.381148 1.276276 11 (A2")--V 0.444135 1.575603 12 (A1')--V 0.473846 1.100131 13 (E')--V 0.903280 2.068407 14 (E')--V 0.903280 2.068407 15 (A1')--V 0.912999 2.206166 16 (E")--V 1.170852 1.998404 17 (E")--V 1.170852 1.998404 18 (A1')--V 1.576018 2.551389 19 (E')--V 1.620605 2.662722 20 (E')--V 1.620605 2.662722 21 (A2')--V 2.006182 2.767803 22 (A2")--V 2.211914 2.992394 23 (E")--V 2.392327 3.186733 24 (E")--V 2.392327 3.186733 25 (E')--V 2.552116 3.394123 26 (E')--V 2.552116 3.394123 27 (A1')--V 3.001798 4.298324 28 (E')--V 3.244852 4.546060 29 (E')--V 3.244852 4.546060 30 (A1')--V 3.462682 7.477815 Total kinetic energy from orbitals= 2.631789043813D+01 Exact polarizability: 15.869 0.000 15.869 0.000 0.000 8.184 Approx polarizability: 18.730 0.000 18.730 0.000 0.000 10.593 ******************************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 -6.68891 2 B 1 S Val( 2S) 0.98293 -0.10397 3 B 1 S Ryd( 3S) 0.00000 0.54799 4 B 1 S Ryd( 4S) 0.00000 3.40511 5 B 1 px Val( 2p) 0.85872 0.10695 6 B 1 px Ryd( 3p) 0.00000 0.37501 7 B 1 py Val( 2p) 0.85872 0.10695 8 B 1 py Ryd( 3p) 0.00000 0.37501 9 B 1 pz Val( 2p) 0.00000 -0.03568 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01319 12 B 1 dxz Ryd( 3d) 0.00000 1.39253 13 B 1 dyz Ryd( 3d) 0.00000 1.39253 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01319 15 B 1 dz2 Ryd( 3d) 0.00060 1.67360 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) 0.00001 2.25981 19 H 2 py Ryd( 2p) 0.00045 2.89179 20 H 2 pz Ryd( 2p) 0.00000 2.18370 21 H 3 S Val( 1S) 1.09852 -0.03979 22 H 3 S Ryd( 2S) 0.00012 0.73981 23 H 3 px Ryd( 2p) 0.00034 2.73379 24 H 3 py Ryd( 2p) 0.00012 2.41780 25 H 3 pz Ryd( 2p) 0.00000 2.18370 26 H 4 S Val( 1S) 1.09852 -0.03979 27 H 4 S Ryd( 2S) 0.00012 0.73981 28 H 4 px Ryd( 2p) 0.00034 2.73379 29 H 4 py Ryd( 2p) 0.00012 2.41780 30 H 4 pz Ryd( 2p) 0.00000 2.18370 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29733 1.99964 2.70037 0.00266 4.70267 H 2 -0.09911 0.00000 1.09852 0.00059 1.09911 H 3 -0.09911 0.00000 1.09852 0.00059 1.09911 H 4 -0.09911 0.00000 1.09852 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 ( 99.930% 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 ( 0.070% 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 -0.0202 0.0000 2. (1.99827) BD ( 1) B 1 - H 3 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 3. (1.99827) BD ( 1) B 1 - H 4 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 4. (1.99964) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 15. (0.00001) RY*(10) B 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 16. (0.00013) RY*( 1) H 2 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0000 -0.0690 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 0.52%)p99.99( 99.48%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0598 0.0345 0.0000 21. (0.00000) RY*( 2) H 3 s( 0.39%)p99.99( 99.61%) 22. (0.00001) RY*( 3) H 3 s( 0.13%)p99.99( 99.87%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 -0.0598 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 -0.0202 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 -0.43089 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 -6.68894 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54799 6. RY*( 1) B 1 0.00000 3.40511 7. RY*( 2) B 1 0.00000 0.37501 8. RY*( 3) B 1 0.00000 0.37501 9. RY*( 4) B 1 0.00000 -0.03568 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00285 12. RY*( 7) B 1 0.00000 1.39253 13. RY*( 8) B 1 0.00000 1.39253 14. RY*( 9) B 1 0.00000 2.00285 15. RY*( 10) B 1 0.00001 1.66961 16. RY*( 1) H 2 0.00013 0.75929 17. RY*( 2) H 2 0.00001 2.25981 18. RY*( 3) H 2 0.00000 2.86989 19. RY*( 4) H 2 0.00000 2.18370 20. RY*( 1) H 3 0.00013 0.75929 21. RY*( 2) H 3 0.00000 2.71789 22. RY*( 3) H 3 0.00001 2.41181 23. RY*( 4) H 3 0.00000 2.18370 24. RY*( 1) H 4 0.00013 0.75929 25. RY*( 2) H 4 0.00000 2.71789 26. RY*( 3) H 4 0.00001 2.41181 27. RY*( 4) H 4 0.00000 2.18370 28. BD*( 1) B 1 - H 2 0.00171 0.43839 29. BD*( 1) B 1 - H 3 0.00171 0.43839 30. BD*( 1) B 1 - H 4 0.00171 0.43839 ------------------------------- 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 --- -0.7437 -0.4573 -0.0054 10.8204 14.8992 14.9177 Low frequencies --- 1163.0234 1213.2008 1213.2035 Diagonal vibrational polarizability: 0.7181770 0.7180768 1.8412446 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" E' E' Frequencies -- 1163.0234 1213.2008 1213.2035 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9986 0.9601 0.9601 IR Inten -- 92.5455 14.0564 14.0600 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00 4 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00 4 5 6 A1' E' E' Frequencies -- 2582.1822 2715.3432 2715.3443 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9592 4.8973 4.8973 IR Inten -- 0.0000 126.3335 126.3239 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 -0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 4 1 -0.50 0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.67488 7.67488 15.34976 X 0.97615 0.21709 0.00000 Y -0.21709 0.97615 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28537 11.28537 5.64268 Rotational constants (GHZ): 235.14919 235.14919 117.57459 Zero-point vibrational energy 69397.1 (Joules/Mol) 16.58632 (Kcal/Mol) Vibrational temperatures: 1673.33 1745.52 1745.53 3715.18 3906.77 (Kelvin) 3906.77 Zero-point correction= 0.026432 (Hartree/Particle) Thermal correction to Energy= 0.029316 Thermal correction to Enthalpy= 0.030260 Thermal correction to Gibbs Free Energy= 0.008881 Sum of electronic and zero-point Energies= -26.588892 Sum of electronic and thermal Energies= -26.586008 Sum of electronic and thermal Enthalpies= -26.585064 Sum of electronic and thermal Free Energies= -26.606443 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.396 6.587 44.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.006 Vibrational 16.619 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.822687D-04 -4.084766 -9.405520 Total V=0 0.118324D+09 8.073074 18.588941 Vib (Bot) 0.701853D-12 -12.153754 -27.985052 Vib (V=0) 0.100945D+01 0.004086 0.009409 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567306D+02 1.753817 4.038314 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.000001451 0.000000000 3 1 -0.000001256 0.000000725 0.000000000 4 1 0.000001256 0.000000725 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001451 RMS 0.000000725 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 0.41905 Y1 0.00000 0.41905 Z1 0.00000 0.00000 0.12141 X2 -0.04036 0.00000 0.00000 0.03344 Y2 0.00000 -0.23902 0.00000 0.00000 0.25065 Z2 0.00000 0.00000 -0.04047 0.00000 0.00000 X3 -0.18935 0.08602 0.00000 0.00346 -0.00125 Y3 0.08602 -0.09002 0.00000 0.01731 -0.00582 Z3 0.00000 0.00000 -0.04047 0.00000 0.00000 X4 -0.18935 -0.08602 0.00000 0.00346 0.00125 Y4 -0.08602 -0.09002 0.00000 -0.01731 -0.00582 Z4 0.00000 0.00000 -0.04047 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01350 X3 0.00000 0.19635 Y3 0.00000 -0.09405 0.08774 Z3 0.01349 0.00000 0.00000 0.01350 X4 0.00000 -0.01045 -0.00928 0.00000 0.19635 Y4 0.00000 0.00928 0.00809 0.00000 0.09405 Z4 0.01349 0.00000 0.00000 0.01349 0.00000 Y4 Z4 Y4 0.08774 Z4 0.00000 0.01350 ITU= 0 Eigenvalues --- 0.07545 0.07545 0.13870 0.25430 0.56256 Eigenvalues --- 0.56256 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 8.43D-12 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.25319 0.00000 0.00000 -0.00001 -0.00001 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95132 0.00000 0.00000 0.00000 0.00000 1.95131 Y3 -1.12659 0.00000 0.00000 0.00000 0.00000 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95132 0.00000 0.00000 0.00000 0.00000 -1.95131 Y4 -1.12659 0.00000 0.00000 0.00000 0.00000 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.241119D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-049|Freq|RB3LYP|6-31G(d,p)|B1H3|MSS3117 |03-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||Bh3 Frequency and MOs||0,1|B,0.,0.,0.|H,-0.0000001329,1.192336,0.| H,1.0325933323,-0.5961678849,0.|H,-1.0325931994,-0.5961681151,0.||Vers ion=EM64W-G09RevD.01|State=1-A1'|HF=-26.6153236|RMSD=1.314e-009|RMSF=7 .253e-007|ZeroPoint=0.026432|Thermal=0.0293158|Dipole=0.,0.,0.|DipoleD eriv=0.5332811,0.,0.,0.,0.5332292,0.,0.,0.,0.4745423,-0.08771,0.,0.,0. ,-0.2677803,0.,0.,0.,-0.1581699,-0.2227742,0.0779641,0.,0.0779563,-0.1 32726,0.,0.,0.,-0.1581781,-0.2227741,-0.0779641,0.,-0.0779563,-0.13272 6,0.,0.,0.,-0.1581781|Polar=15.8693521,0.,15.8694451,0.,0.,8.1842547|P G=D03H [O(B1),3C2(H1)]|NImag=0||0.41905155,0.,0.41905142,0.,0.,0.12141 412,-0.04035546,0.00000002,0.,0.03344127,0.00000002,-0.23901544,0.,-0. 00000002,0.25064900,0.,0.,-0.04047395,0.,0.,0.01349696,-0.18934926,0.0 8602264,0.,0.00345642,-0.00124868,0.,0.19634709,0.08602230,-0.09001920 ,0.,0.01730919,-0.00581611,0.,-0.09405369,0.08774318,0.,0.,-0.04047202 ,0.,0.,0.01348849,0.,0.,0.01349696,-0.18934923,-0.08602266,0.,0.003456 43,0.00124868,0.,-0.01045238,-0.00927893,0.,0.19634705,-0.08602232,-0. 09001924,0.,-0.01730918,-0.00581611,0.,0.00927893,0.00809269,0.,0.0940 5372,0.08774323,0.,0.,-0.04047202,0.,0.,0.01348849,0.,0.,0.01348849,0. ,0.,0.01349696||0.,0.,0.,0.,0.00000145,0.,0.00000126,-0.00000073,0.,-0 .00000126,-0.00000073,0.|||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 14:31:49 2019.