Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11168. 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 30-Apr-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ki514\3rdyearlab\kira_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. 1.19292 0. H -1.0331 -0.59646 0. H 1.0331 -0.59646 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 1.192920 0.000000 3 1 0 -1.033099 -0.596460 0.000000 4 1 0 1.033099 -0.596460 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192920 0.000000 3 H 1.192920 2.066198 0.000000 4 H 1.192920 2.066198 2.066198 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 1.192920 0.000000 3 1 0 -1.033099 -0.596460 0.000000 4 1 0 1.033099 -0.596460 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.9190058 234.9190058 117.4595029 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 7.4223082355 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.20D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=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') (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=994491. 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) = -26.6153231628 A.U. after 8 cycles NFock= 8 Conv=0.90D-09 -V/T= 2.0114 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=971156. 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= 8.60D+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= 6.52D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.76D-05 4.86D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.92D-07 5.54D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.72D-10 8.03D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.72D-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 13.32 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 -- -6.77159 -0.51244 -0.35073 -0.35073 Alpha virt. eigenvalues -- -0.06608 0.16813 0.17915 0.17915 0.38123 Alpha virt. eigenvalues -- 0.38123 0.44408 0.47400 0.90303 0.90303 Alpha virt. eigenvalues -- 0.91260 1.17086 1.17086 1.57554 1.62000 Alpha virt. eigenvalues -- 1.62000 2.00619 2.21161 2.39175 2.39175 Alpha virt. eigenvalues -- 2.55112 2.55112 3.00053 3.24353 3.24353 Alpha virt. eigenvalues -- 3.46318 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77159 -0.51244 -0.35073 -0.35073 -0.06608 1 1 B 1S 0.99266 -0.19931 0.00000 0.00000 0.00000 2 2S 0.05460 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40973 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40973 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48415 6 3S -0.01700 0.27999 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12745 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12745 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61544 10 4XX -0.00974 0.00899 0.00000 -0.02255 0.00000 11 4YY -0.00974 0.00899 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 0.16252 0.00000 0.28051 0.00000 17 2S 0.00307 0.11353 0.00000 0.29223 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 0.01423 21 3 H 1S -0.00070 0.16252 -0.24293 -0.14025 0.00000 22 2S 0.00307 0.11353 -0.25308 -0.14612 0.00000 23 3PX 0.00027 0.00884 -0.00488 -0.00620 0.00000 24 3PY 0.00016 0.00510 -0.00620 0.00228 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01423 26 4 H 1S -0.00070 0.16252 0.24293 -0.14025 0.00000 27 2S 0.00307 0.11353 0.25308 -0.14612 0.00000 28 3PX -0.00027 -0.00884 -0.00488 0.00620 0.00000 29 3PY 0.00016 0.00510 0.00620 0.00228 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01423 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16813 0.17915 0.17915 0.38123 0.38123 1 1 B 1S -0.16537 0.00000 0.00000 0.00000 0.00000 2 2S 0.24497 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.31889 -0.98445 0.00000 4 2PY 0.00000 -0.31889 0.00000 0.00000 -0.98445 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.56762 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.84535 1.34189 0.00000 8 3PY 0.00000 -1.84535 0.00000 0.00000 1.34189 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00871 -0.02905 0.00000 0.00000 0.03343 11 4YY 0.00871 0.02905 0.00000 0.00000 -0.03343 12 4ZZ 0.02880 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03355 0.03860 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 -0.07827 0.11080 0.00000 0.00000 -0.22057 17 2S -1.26229 1.91687 0.00000 0.00000 -0.10198 18 3PX 0.00000 0.00000 0.02362 0.00421 0.00000 19 3PY -0.00567 0.00366 0.00000 0.00000 0.03952 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07827 -0.05540 0.09595 0.19102 0.11029 22 2S -1.26229 -0.95843 1.66005 0.08832 0.05099 23 3PX 0.00491 0.01181 0.00316 0.03069 0.01529 24 3PY 0.00283 -0.01680 -0.01181 0.01529 0.01304 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07827 -0.05540 -0.09595 -0.19102 0.11029 27 2S -1.26229 -0.95843 -1.66005 -0.08832 0.05099 28 3PX -0.00491 -0.01181 0.00316 0.03069 -0.01529 29 3PY 0.00283 -0.01680 0.01181 -0.01529 0.01304 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.44408 0.47400 0.90303 0.90303 0.91260 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05069 2 2S 0.00000 -1.49889 0.00000 0.00000 -1.40805 3 2PX 0.00000 0.00000 -0.59246 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59246 0.00000 5 2PZ 1.17925 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74614 0.00000 0.00000 3.37977 7 3PX 0.00000 0.00000 1.45906 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.45906 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14033 0.00000 0.37051 0.15880 11 4YY 0.00000 -0.14033 0.00000 -0.37051 0.15880 12 4ZZ 0.00000 0.04428 0.00000 0.00000 -0.26052 13 4XY 0.00000 0.00000 -0.42783 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 -0.28190 0.00000 -0.84401 0.61231 17 2S 0.00000 -0.36527 0.00000 1.87620 -1.40554 18 3PX 0.00000 0.00000 -0.04943 0.00000 0.00000 19 3PY 0.00000 -0.00427 0.00000 -0.07673 0.05310 20 3PZ 0.01324 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28190 -0.73093 0.42200 0.61231 22 2S 0.00000 -0.36527 1.62484 -0.93810 -1.40554 23 3PX 0.00000 0.00370 0.04519 -0.05463 -0.04599 24 3PY 0.00000 0.00214 0.05463 0.01789 -0.02655 25 3PZ 0.01324 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28190 0.73093 0.42200 0.61231 27 2S 0.00000 -0.36527 -1.62484 -0.93810 -1.40554 28 3PX 0.00000 -0.00370 0.04519 0.05463 0.04599 29 3PY 0.00000 0.00214 -0.05463 0.01789 -0.02655 30 3PZ 0.01324 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.17086 1.17086 1.57554 1.62000 1.62000 1 1 B 1S 0.00000 0.00000 0.06768 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01147 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18585 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18585 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57351 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40488 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40488 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42591 0.00000 0.69928 11 4YY 0.00000 0.00000 -0.42591 0.00000 -0.69928 12 4ZZ 0.00000 0.00000 1.08878 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80746 0.00000 14 4XZ 0.86916 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86916 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41318 0.00000 0.74486 17 2S 0.00000 0.00000 0.00191 0.00000 -0.11342 18 3PX 0.00000 0.00000 0.00000 0.28412 0.00000 19 3PY 0.00000 0.00000 0.07640 0.00000 0.15172 20 3PZ 0.00000 0.22784 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41318 -0.64507 -0.37243 22 2S 0.00000 0.00000 0.00191 0.09822 0.05671 23 3PX 0.00000 0.00000 -0.06617 0.18482 -0.05733 24 3PY 0.00000 0.00000 -0.03820 -0.05733 0.25102 25 3PZ -0.19732 -0.11392 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41318 0.64507 -0.37243 27 2S 0.00000 0.00000 0.00191 -0.09822 0.05671 28 3PX 0.00000 0.00000 0.06617 0.18482 0.05733 29 3PY 0.00000 0.00000 -0.03820 0.05733 0.25102 30 3PZ 0.19732 -0.11392 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00619 2.21161 2.39175 2.39175 2.55112 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 -0.29723 5 2PZ 0.00000 -0.17206 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 -0.47818 9 3PZ 0.00000 -0.20039 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.34416 11 4YY 0.00000 0.00000 0.00000 0.00000 0.34416 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 0.61524 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61524 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14451 17 2S 0.00000 0.00000 0.00000 0.00000 0.59232 18 3PX 0.57797 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.34213 20 3PZ 0.00000 0.60447 0.00000 0.83919 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07226 22 2S 0.00000 0.00000 0.00000 0.00000 -0.29616 23 3PX -0.28898 0.00000 0.00000 0.00000 -0.49763 24 3PY 0.50054 0.00000 0.00000 0.00000 0.51979 25 3PZ 0.00000 0.60447 0.72676 -0.41959 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07226 27 2S 0.00000 0.00000 0.00000 0.00000 -0.29616 28 3PX -0.28898 0.00000 0.00000 0.00000 0.49763 29 3PY -0.50054 0.00000 0.00000 0.00000 0.51979 30 3PZ 0.00000 0.60447 -0.72676 -0.41959 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55112 3.00053 3.24353 3.24353 3.46318 1 1 B 1S 0.00000 -0.13659 0.00000 0.00000 -0.45555 2 2S 0.00000 1.19520 0.00000 0.00000 4.04042 3 2PX -0.29723 0.00000 -0.97405 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.97405 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84788 0.00000 0.00000 0.72466 7 3PX -0.47818 0.00000 -0.18195 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18195 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.13581 0.00000 -0.94060 -2.35325 11 4YY 0.00000 0.13581 0.00000 0.94060 -2.35325 12 4ZZ 0.00000 -0.79766 0.00000 0.00000 -1.89097 13 4XY -0.39741 0.00000 1.08611 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 -0.24641 0.00000 -0.66183 0.31048 17 2S 0.00000 -0.45688 0.00000 -0.39162 -0.16790 18 3PX 0.80710 0.00000 -0.30324 0.00000 0.00000 19 3PY 0.00000 0.73959 0.00000 1.07764 -0.30268 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.12515 -0.24641 -0.57316 0.33091 0.31048 22 2S -0.51297 -0.45688 -0.33915 0.19581 -0.16790 23 3PX -0.05482 -0.64051 -0.88404 0.33533 0.26213 24 3PY -0.49763 -0.36980 -0.33533 0.49684 0.15134 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.12515 -0.24641 0.57316 0.33091 0.31048 27 2S 0.51297 -0.45688 0.33915 0.19581 -0.16790 28 3PX -0.05482 0.64051 -0.88404 -0.33533 -0.26213 29 3PY 0.49763 -0.36980 0.33533 0.49684 0.15134 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05022 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33576 4 2PY 0.00000 0.00000 0.00000 0.33576 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14537 0.18435 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10444 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10444 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02292 0.00492 0.00000 -0.01848 0.00000 11 4YY -0.02292 0.00492 0.00000 0.01848 0.00000 12 4ZZ -0.01480 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02134 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.06617 0.10801 0.00000 0.22987 0.00000 17 2S -0.03916 0.07584 0.00000 0.23948 0.00000 18 3PX 0.00000 0.00000 0.00480 0.00000 0.00000 19 3PY 0.00345 -0.00682 0.00000 -0.00693 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06617 0.10801 -0.19907 -0.11493 0.00000 22 2S -0.03916 0.07584 -0.20739 -0.11974 0.00000 23 3PX -0.00299 0.00591 -0.00400 -0.00508 0.00000 24 3PY -0.00172 0.00341 -0.00508 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06617 0.10801 0.19907 -0.11493 0.00000 27 2S -0.03916 0.07584 0.20739 -0.11974 0.00000 28 3PX 0.00299 -0.00591 -0.00400 0.00508 0.00000 29 3PY -0.00172 0.00341 0.00508 0.00187 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15737 7 3PX 0.00000 0.03249 8 3PY 0.00000 0.00000 0.03249 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00537 0.00000 -0.00575 0.00000 0.00137 11 4YY 0.00537 0.00000 0.00575 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 -0.00664 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.09103 0.00000 0.07150 0.00000 -0.00972 17 2S 0.06347 0.00000 0.07449 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 0.09103 -0.06192 -0.03575 0.00000 0.00926 22 2S 0.06347 -0.06451 -0.03725 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 0.09103 0.06192 -0.03575 0.00000 0.00926 27 2S 0.06347 0.06451 -0.03725 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 0.21020 17 2S 0.20085 0.19660 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00806 -0.00726 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02586 -0.04508 -0.00285 -0.00094 0.00000 22 2S -0.04508 -0.05961 -0.00297 0.00015 0.00000 23 3PX -0.00061 -0.00162 -0.00006 -0.00008 0.00000 24 3PY 0.00294 0.00249 -0.00007 -0.00014 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02586 -0.04508 0.00285 -0.00094 0.00000 27 2S -0.04508 -0.05961 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 0.21020 22 2S 0.20085 0.19660 23 3PX 0.00698 0.00629 0.00028 24 3PY 0.00403 0.00363 0.00012 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02586 -0.04508 0.00224 -0.00199 0.00000 27 2S -0.04508 -0.05961 0.00135 -0.00265 0.00000 28 3PX -0.00224 -0.00135 -0.00019 0.00000 0.00000 29 3PY -0.00199 -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 0.21020 27 2S 0.20085 0.19660 28 3PX -0.00698 -0.00629 0.00028 29 3PY 0.00403 0.00363 -0.00012 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05022 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33576 4 2PY 0.00000 0.00000 0.00000 0.33576 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02889 0.15629 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06513 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06513 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00356 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00356 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00722 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00196 0.03029 0.00000 0.09254 0.00000 17 2S -0.00421 0.03985 0.00000 0.08682 0.00000 18 3PX 0.00000 0.00000 0.00070 0.00000 0.00000 19 3PY -0.00013 0.00167 0.00000 0.00216 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00196 0.03029 0.06941 0.02314 0.00000 22 2S -0.00421 0.03985 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 0.03029 0.06941 0.02314 0.00000 27 2S -0.00421 0.03985 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 0.15737 7 3PX 0.00000 0.03249 8 3PY 0.00000 0.00000 0.03249 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00338 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00338 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00449 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 0.03079 0.00000 0.03288 0.00000 -0.00094 17 2S 0.04377 0.00000 0.04618 0.00000 -0.00395 18 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 19 3PY 0.00074 0.00000 0.00005 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03079 0.02466 0.00822 0.00000 0.00353 22 2S 0.04377 0.03463 0.01154 0.00000 0.00381 23 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 24 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03079 0.02466 0.00822 0.00000 0.00353 27 2S 0.04377 0.03463 0.01154 0.00000 0.00381 28 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 29 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00001 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00741 -0.00042 0.00000 0.00000 0.00000 17 2S 0.00720 -0.00109 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 19 3PY 0.00023 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00065 -0.00042 0.00359 0.00000 0.00000 22 2S -0.00177 -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 0.00359 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 0.21020 17 2S 0.13221 0.19660 18 3PX 0.00000 0.00000 0.00007 19 3PY 0.00000 0.00000 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00402 0.00001 0.00000 0.00000 22 2S -0.00402 -0.01743 0.00010 -0.00001 0.00000 23 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -0.01743 0.00010 -0.00001 0.00000 28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21020 22 2S 0.13221 0.19660 23 3PX 0.00000 0.00000 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -0.01743 0.00009 0.00000 0.00000 28 3PX 0.00001 0.00009 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21020 27 2S 0.13221 0.19660 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 0.59334 3 2PX 0.67423 4 2PY 0.67423 5 2PZ 0.00000 6 3S 0.51296 7 3PX 0.21665 8 3PY 0.21665 9 3PZ 0.00000 10 4XX 0.01593 11 4YY 0.01593 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52474 17 2S 0.50065 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52474 22 2S 0.50065 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52474 27 2S 0.50065 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673211 0.410712 0.410712 0.410712 2 H 0.410712 0.671645 -0.025403 -0.025403 3 H 0.410712 -0.025403 0.671645 -0.025403 4 H 0.410712 -0.025403 -0.025403 0.671645 Mulliken charges: 1 1 B 0.094654 2 H -0.031551 3 H -0.031551 4 H -0.031551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513884 2 H -0.171291 3 H -0.171294 4 H -0.171294 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000005 Electronic spatial extent (au): = 33.8455 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= -9.0190 YY= -9.0190 ZZ= -6.9795 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6798 YY= -0.6798 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1140 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1140 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5533 YYYY= -22.5533 ZZZZ= -6.6260 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5178 XXZZ= -5.0947 YYZZ= -5.0947 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.422308235536D+00 E-N=-7.541590583276D+01 KE= 2.631612810592D+01 Symmetry A1 KE= 2.486022238936D+01 Symmetry A2 KE= 5.902734891821D-34 Symmetry B1 KE= 1.455905716558D+00 Symmetry B2 KE= 3.770391854140D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771588 10.797608 2 (A1')--O -0.512444 0.904551 3 (E')--O -0.350734 0.727953 4 (E')--O -0.350734 0.727953 5 (A2")--V -0.066078 0.640401 6 (A1')--V 0.168129 0.935420 7 (E')--V 0.179149 0.644928 8 (E')--V 0.179149 0.644928 9 (E')--V 0.381226 1.276492 10 (E')--V 0.381226 1.276492 11 (A2")--V 0.444085 1.575601 12 (A1')--V 0.473996 1.100383 13 (E')--V 0.903026 2.068167 14 (E')--V 0.903026 2.068167 15 (A1')--V 0.912603 2.205521 16 (E")--V 1.170860 1.998347 17 (E")--V 1.170860 1.998347 18 (A1')--V 1.575545 2.550583 19 (E')--V 1.619999 2.661724 20 (E')--V 1.619999 2.661724 21 (A2')--V 2.006191 2.767691 22 (A2")--V 2.211611 2.991879 23 (E")--V 2.391750 3.186086 24 (E")--V 2.391750 3.186086 25 (E')--V 2.551121 3.392828 26 (E')--V 2.551121 3.392828 27 (A1')--V 3.000533 4.299254 28 (E')--V 3.243532 4.543615 29 (E')--V 3.243532 4.543615 30 (A1')--V 3.463178 7.475964 Total kinetic energy from orbitals= 2.631612810592D+01 Exact polarizability: 15.884 0.000 15.884 0.000 0.000 8.188 Approx polarizability: 18.750 0.000 18.750 0.000 0.000 10.597 ******************************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 -6.68921 2 B 1 S Val( 2S) 0.98329 -0.10442 3 B 1 S Ryd( 3S) 0.00000 0.54791 4 B 1 S Ryd( 4S) 0.00000 3.40547 5 B 1 px Val( 2p) 0.85861 0.10661 6 B 1 px Ryd( 3p) 0.00000 0.37509 7 B 1 py Val( 2p) 0.85861 0.10661 8 B 1 py Ryd( 3p) 0.00000 0.37509 9 B 1 pz Val( 2p) 0.00000 -0.03576 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01203 12 B 1 dxz Ryd( 3d) 0.00000 1.39227 13 B 1 dyz Ryd( 3d) 0.00000 1.39227 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01203 15 B 1 dz2 Ryd( 3d) 0.00060 1.67317 16 H 2 S Val( 1S) 1.09847 -0.04003 17 H 2 S Ryd( 2S) 0.00012 0.73987 18 H 2 px Ryd( 2p) 0.00001 2.25941 19 H 2 py Ryd( 2p) 0.00045 2.89088 20 H 2 pz Ryd( 2p) 0.00000 2.18339 21 H 3 S Val( 1S) 1.09847 -0.04003 22 H 3 S Ryd( 2S) 0.00012 0.73987 23 H 3 px Ryd( 2p) 0.00034 2.73301 24 H 3 py Ryd( 2p) 0.00012 2.41728 25 H 3 pz Ryd( 2p) 0.00000 2.18339 26 H 4 S Val( 1S) 1.09847 -0.04003 27 H 4 S Ryd( 2S) 0.00012 0.73987 28 H 4 px Ryd( 2p) 0.00034 2.73301 29 H 4 py Ryd( 2p) 0.00012 2.41728 30 H 4 pz Ryd( 2p) 0.00000 2.18339 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29718 1.99964 2.70052 0.00266 4.70282 H 2 -0.09906 0.00000 1.09847 0.00059 1.09906 H 3 -0.09906 0.00000 1.09847 0.00059 1.09906 H 4 -0.09906 0.00000 1.09847 0.00059 1.09906 ======================================================================= * 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 7.99440 0.00560 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99476 ( 99.913% of 6) ================== ============================ Total Lewis 7.99440 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00518 ( 0.065% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00560 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99825) BD ( 1) B 1 - H 2 ( 45.04%) 0.6712* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0283 -0.0142 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0202 0.0000 2. (1.99825) BD ( 1) B 1 - H 3 ( 45.04%) 0.6712* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 3. (1.99825) BD ( 1) B 1 - H 4 ( 45.04%) 0.6712* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 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 -0.0693 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 0.0600 0.0347 0.0000 21. (0.00000) RY*( 2) H 3 s( 0.39%)p99.99( 99.61%) 22. (0.00001) RY*( 3) H 3 s( 0.13%)p99.99( 99.87%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 -0.0600 0.0347 0.0000 25. (0.00000) RY*( 2) H 4 s( 0.39%)p99.99( 99.61%) 26. (0.00001) RY*( 3) H 4 s( 0.13%)p99.99( 99.87%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00173) BD*( 1) B 1 - H 2 ( 54.96%) 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 -0.0283 -0.0142 ( 45.04%) -0.6712* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0202 0.0000 29. (0.00173) BD*( 1) B 1 - H 3 ( 54.96%) 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%) -0.6712* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 30. (0.00173) BD*( 1) B 1 - H 4 ( 54.96%) 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%) -0.6712* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 4. CR ( 1) B 1 / 16. RY*( 1) H 2 0.57 7.45 0.058 4. CR ( 1) B 1 / 20. RY*( 1) H 3 0.57 7.45 0.058 4. CR ( 1) B 1 / 24. RY*( 1) H 4 0.57 7.45 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99825 -0.43078 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99825 -0.43078 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99825 -0.43078 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68923 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54791 6. RY*( 1) B 1 0.00000 3.40547 7. RY*( 2) B 1 0.00000 0.37509 8. RY*( 3) B 1 0.00000 0.37509 9. RY*( 4) B 1 0.00000 -0.03576 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00170 12. RY*( 7) B 1 0.00000 1.39227 13. RY*( 8) B 1 0.00000 1.39227 14. RY*( 9) B 1 0.00000 2.00170 15. RY*( 10) B 1 0.00001 1.66919 16. RY*( 1) H 2 0.00013 0.75944 17. RY*( 2) H 2 0.00001 2.25941 18. RY*( 3) H 2 0.00000 2.86889 19. RY*( 4) H 2 0.00000 2.18339 20. RY*( 1) H 3 0.00013 0.75944 21. RY*( 2) H 3 0.00000 2.71705 22. RY*( 3) H 3 0.00001 2.41126 23. RY*( 4) H 3 0.00000 2.18339 24. RY*( 1) H 4 0.00013 0.75944 25. RY*( 2) H 4 0.00000 2.71705 26. RY*( 3) H 4 0.00001 2.41126 27. RY*( 4) H 4 0.00000 2.18339 28. BD*( 1) B 1 - H 2 0.00173 0.43765 29. BD*( 1) B 1 - H 3 0.00173 0.43765 30. BD*( 1) B 1 - H 4 0.00173 0.43765 ------------------------------- Total Lewis 7.99440 ( 99.9300%) Valence non-Lewis 0.00518 ( 0.0648%) 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 --- -0.0884 -0.0041 0.0004 56.7774 56.7775 57.5920 Low frequencies --- 1164.0483 1213.8606 1213.8609 Diagonal vibrational polarizability: 0.7204687 0.7204368 1.8362750 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 -- 1164.0483 1213.8606 1213.8609 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 1.0004 0.9612 0.9612 IR Inten -- 92.4585 14.1051 14.1045 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 -0.10 0.00 0.00 0.00 0.10 0.00 2 1 0.00 0.00 -0.57 0.81 0.00 0.00 0.00 0.08 0.00 3 1 0.00 0.00 -0.57 0.14 -0.39 0.00 0.39 -0.59 0.00 4 1 0.00 0.00 -0.57 0.14 0.39 0.00 -0.39 -0.59 0.00 4 5 6 A1' E' E' Frequencies -- 2578.8253 2711.5993 2711.6002 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9489 4.8838 4.8838 IR Inten -- 0.0000 126.4626 126.4566 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 -- 7.68240 7.68240 15.36480 X 0.87790 0.47885 0.00000 Y -0.47885 0.87790 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.27432 11.27432 5.63716 Rotational constants (GHZ): 234.91901 234.91901 117.45950 Zero-point vibrational energy 69346.3 (Joules/Mol) 16.57416 (Kcal/Mol) Vibrational temperatures: 1674.80 1746.47 1746.47 3710.35 3901.38 (Kelvin) 3901.38 Zero-point correction= 0.026413 (Hartree/Particle) Thermal correction to Energy= 0.029296 Thermal correction to Enthalpy= 0.030240 Thermal correction to Gibbs Free Energy= 0.008860 Sum of electronic and zero-point Energies= -26.588911 Sum of electronic and thermal Energies= -26.586027 Sum of electronic and thermal Enthalpies= -26.585083 Sum of electronic and thermal Free Energies= -26.606463 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.384 6.586 44.999 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.009 Vibrational 16.606 0.624 0.126 Q Log10(Q) Ln(Q) Total Bot 0.840943D-04 -4.075233 -9.383572 Total V=0 0.118494D+09 8.073697 18.590374 Vib (Bot) 0.716375D-12 -12.144860 -27.964573 Vib (V=0) 0.100942D+01 0.004071 0.009373 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.568140D+02 1.754455 4.039783 ***** 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 -0.000284672 0.000000000 3 1 0.000246533 0.000142336 0.000000000 4 1 -0.000246533 0.000142336 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284672 RMS 0.000142336 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 0.41813 Y1 0.00000 0.41814 Z1 0.00000 0.00000 0.12164 X2 -0.04042 0.00000 0.00000 0.03352 Y2 0.00000 -0.23834 0.00000 0.00000 0.24997 Z2 0.00000 0.00000 -0.04054 0.00000 0.00000 X3 -0.18886 -0.08570 0.00000 0.00345 0.00124 Y3 -0.08570 -0.08990 0.00000 -0.01729 -0.00582 Z3 0.00000 0.00000 -0.04055 0.00000 0.00000 X4 -0.18886 0.08570 0.00000 0.00345 -0.00124 Y4 0.08570 -0.08990 0.00000 0.01729 -0.00582 Z4 0.00000 0.00000 -0.04055 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01360 X3 0.00000 0.19586 Y3 0.00000 0.09373 0.08763 Z3 0.01347 0.00000 0.00000 0.01360 X4 0.00000 -0.01045 0.00926 0.00000 0.19586 Y4 0.00000 -0.00926 0.00808 0.00000 -0.09373 Z4 0.01347 0.00000 0.00000 0.01347 0.00000 Y4 Z4 Y4 0.08763 Z4 0.00000 0.01360 ITU= 0 Eigenvalues --- 0.07551 0.07551 0.13895 0.25364 0.56112 Eigenvalues --- 0.56112 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 1.16D-10 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 2.25429 -0.00028 0.00000 -0.00112 -0.00112 2.25317 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.95227 0.00025 0.00000 0.00097 0.00097 -1.95130 Y3 -1.12715 0.00014 0.00000 0.00056 0.00056 -1.12658 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.95227 -0.00025 0.00000 -0.00097 -0.00097 1.95130 Y4 -1.12715 0.00014 0.00000 0.00056 0.00056 -1.12658 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.001122 0.001800 YES RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-4.792482D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-017|Freq|RB3LYP|6-31G(d,p)|B1H3|KI514|3 0-Apr-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||BH3 frequency and MOs||0,1|B,0.,0.,0.|H,0.00 00000123,1.19292,0.|H,-1.0330990309,-0.5964599893,0.|H,1.0330990185,-0 .5964600107,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-26.6153232|RM SD=8.959e-010|RMSF=1.423e-004|ZeroPoint=0.0264126|Thermal=0.0292963|Di pole=0.,0.,0.|DipoleDeriv=0.5336858,0.,0.,0.,0.5336662,0.,0.,0.,0.4742 999,-0.0878672,0.,0.,0.,-0.2679015,0.,0.,0.,-0.1581055,-0.2229011,-0.0 779579,0.,-0.0779556,-0.1328791,0.,0.,0.,-0.1581013,-0.2229011,0.07795 79,0.,0.0779556,-0.1328791,0.,0.,0.,-0.1581013|Polar=15.8843529,0.,15. 8837874,0.,0.,8.1880128|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41813290,0. ,0.41813522,0.,0.,0.12163703,-0.04041617,0.,0.,0.03351809,0.,-0.238340 58,0.,0.,0.24997262,0.,0.,-0.04054451,0.,0.,0.01359680,-0.18885892,-0. 08570374,0.,0.00344908,0.00123963,0.,0.19585899,-0.08570349,-0.0898972 9,0.,-0.01728732,-0.00581606,0.,0.09372756,0.08763172,0.,0.,-0.0405453 9,0.,0.,0.01347385,0.,0.,0.01359680,-0.18885892,0.08570374,0.,0.003449 08,-0.00123963,0.,-0.01044863,0.00926348,0.,0.19585898,0.08570349,-0.0 8989730,0.,0.01728732,-0.00581606,0.,-0.00926347,0.00808164,0.,-0.0937 2756,0.08763172,0.,0.,-0.04054539,0.,0.,0.01347385,0.,0.,0.01347385,0. ,0.,0.01359680||0.,0.,0.,0.,0.00028467,0.,-0.00024653,-0.00014234,0.,0 .00024653,-0.00014234,0.|||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 30 15:34:13 2019.