Entering Link 1 = C:\G03W\l1.exe PID= 1044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 31-Jan-2011 ****************************************** %chk=C:\comp lab 2\BH3 MO\bh3_opt1.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------- # freq b3lyp/3-21g pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- BH3 frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.19461 B2 1.19461 B3 1.19458 A1 120.03741 A2 119.9813 D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.1946 calculate D2E/DX2 analytically ! ! B2 1.1946 calculate D2E/DX2 analytically ! ! B3 1.1946 calculate D2E/DX2 analytically ! ! A1 120.0374 calculate D2E/DX2 analytically ! ! A2 119.9813 calculate D2E/DX2 analytically ! ! D1 180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 1.194609 3 1 0 1.034172 0.000000 -0.597980 4 1 0 -1.034735 0.000000 -0.596954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194609 0.000000 3 H 1.194609 2.069514 0.000000 4 H 1.194584 2.068908 2.068908 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V 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 0.000081 2 1 0 0.000000 -1.034757 0.597048 3 1 0 0.000000 1.034757 0.597048 4 1 0 0.000000 0.000000 -1.194503 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3498619 234.1667852 117.1291439 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4118631350 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.33D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1712256. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.4622643492 A.U. after 10 cycles Convg = 0.9560D-09 -V/T = 2.0130 S**2 = 0.0000 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 15 NOA= 4 NOB= 4 NVA= 11 NVB= 11 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 doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 807503. There are 12 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 8 vectors were produced by pass 2. 7 vectors were produced by pass 3. 2 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 9.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 12.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.73056 -0.51761 -0.35683 -0.35674 Alpha virt. eigenvalues -- -0.07459 0.18847 0.18860 0.19179 0.40230 Alpha virt. eigenvalues -- 0.40234 0.46359 0.60792 1.09322 1.14235 Alpha virt. eigenvalues -- 1.14248 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--V EIGENVALUES -- -6.73056 -0.51761 -0.35683 -0.35674 -0.07459 1 1 B 1S 0.98594 -0.20027 0.00000 -0.00003 0.00000 2 2S 0.09751 0.24626 0.00000 0.00004 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45124 4 2PY 0.00000 0.00000 0.38550 0.00000 0.00000 5 2PZ 0.00000 -0.00007 0.00000 0.38549 0.00000 6 3S -0.05566 0.43249 0.00000 0.00008 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.67767 8 3PY 0.00000 0.00000 0.18790 0.00000 0.00000 9 3PZ 0.00001 -0.00004 0.00000 0.18795 0.00000 10 2 H 1S -0.00559 0.15387 -0.22412 0.12941 0.00000 11 2S 0.01300 0.10231 -0.26181 0.15121 0.00000 12 3 H 1S -0.00559 0.15387 0.22412 0.12941 0.00000 13 2S 0.01300 0.10231 0.26181 0.15121 0.00000 14 4 H 1S -0.00559 0.15390 0.00000 -0.25879 0.00000 15 2S 0.01301 0.10230 0.00000 -0.30236 0.00000 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V EIGENVALUES -- 0.18847 0.18860 0.19179 0.40230 0.40234 1 1 B 1S -0.00319 0.00000 -0.16018 0.00000 0.00000 2 2S 0.00330 0.00000 0.16680 0.00000 -0.00009 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.24873 0.00000 1.03265 0.00000 5 2PZ 0.24872 0.00000 -0.00496 0.00000 1.03268 6 3S 0.05235 0.00000 2.65727 0.00000 0.00017 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.93069 0.00000 -1.00820 0.00000 9 3PZ 1.92852 0.00000 -0.03933 0.00000 -1.00799 10 2 H 1S -0.06106 0.10236 -0.09304 -0.11929 0.06884 11 2S -0.93296 1.57431 -1.25182 0.07792 -0.04513 12 3 H 1S -0.06106 -0.10236 -0.09304 0.11929 0.06884 13 2S -0.93296 -1.57431 -1.25182 -0.07792 -0.04513 14 4 H 1S 0.11634 0.00000 -0.09652 0.00000 -0.13777 15 2S 1.79112 0.00000 -1.30690 0.00000 0.09017 11 12 13 14 15 (B1)--V (A1)--V (A1)--V (A1)--V (B2)--V EIGENVALUES -- 0.46359 0.60792 1.09322 1.14235 1.14248 1 1 B 1S 0.00000 0.02246 0.08338 -0.00011 0.00000 2 2S 0.00000 -1.41129 -0.92371 0.00126 0.00000 3 2PX 1.11039 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.49920 5 2PZ 0.00000 -0.00011 -0.00058 -0.49908 0.00000 6 3S 0.00000 1.85937 2.50700 -0.00361 0.00000 7 3PX -0.98861 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.05274 9 3PZ 0.00000 -0.00044 0.00095 1.05213 0.00000 10 2 H 1S 0.00000 -0.29651 0.70944 0.56280 -0.97657 11 2S 0.00000 -0.12679 -1.26568 -0.84330 1.46407 12 3 H 1S 0.00000 -0.29651 0.70944 0.56280 0.97657 13 2S 0.00000 -0.12679 -1.26568 -0.84330 -1.46407 14 4 H 1S 0.00000 -0.29645 0.70715 -1.12859 0.00000 15 2S 0.00000 -0.12746 -1.26252 1.69210 0.00000 DENSITY MATRIX. 1 2 3 4 5 1 1 B 1S 2.02436 2 2S 0.09365 0.14031 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.29722 5 2PZ 0.00000 -0.00001 0.00000 0.00000 0.29721 6 3S -0.28298 0.20215 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 0.14487 0.00000 9 3PZ 0.00002 -0.00001 0.00000 0.00000 0.14491 10 2 H 1S -0.07265 0.07470 0.00000 -0.17280 0.09975 11 2S -0.01535 0.05294 0.00000 -0.20185 0.11657 12 3 H 1S -0.07265 0.07470 0.00000 0.17280 0.09975 13 2S -0.01535 0.05294 0.00000 0.20185 0.11657 14 4 H 1S -0.07264 0.07469 0.00000 0.00000 -0.19954 15 2S -0.01530 0.05290 0.00000 0.00000 -0.23313 6 7 8 9 10 6 3S 0.38029 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.07062 9 3PZ -0.00001 0.00000 0.00000 0.07065 10 2 H 1S 0.13374 0.00000 -0.08423 0.04863 0.18137 11 2S 0.08707 0.00000 -0.09839 0.05683 0.18783 12 3 H 1S 0.13374 0.00000 0.08423 0.04863 -0.01955 13 2S 0.08707 0.00000 0.09839 0.05683 -0.04688 14 4 H 1S 0.13370 0.00000 0.00000 -0.09729 -0.01955 15 2S 0.08699 0.00000 0.00000 -0.11367 -0.04692 11 12 13 14 15 11 2S 0.20409 12 3 H 1S -0.04688 0.18137 13 2S -0.07008 0.18783 0.20409 14 4 H 1S -0.04692 -0.01955 -0.04692 0.18137 15 2S -0.07017 -0.04692 -0.07017 0.18784 0.20412 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.02436 2 2S 0.01712 0.14031 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.29722 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29721 6 3S -0.04920 0.15673 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 0.07987 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07988 10 2 H 1S -0.00113 0.01644 0.00000 0.05248 0.01748 11 2S -0.00143 0.02464 0.00000 0.06094 0.02030 12 3 H 1S -0.00113 0.01644 0.00000 0.05248 0.01748 13 2S -0.00143 0.02464 0.00000 0.06094 0.02030 14 4 H 1S -0.00113 0.01643 0.00000 0.00000 0.06997 15 2S -0.00143 0.02463 0.00000 0.00000 0.08125 6 7 8 9 10 6 3S 0.38029 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.07062 9 3PZ 0.00000 0.00000 0.00000 0.07065 10 2 H 1S 0.04048 0.00000 0.03072 0.01023 0.18137 11 2S 0.05805 0.00000 0.05388 0.01796 0.12132 12 3 H 1S 0.04048 0.00000 0.03072 0.01023 -0.00003 13 2S 0.05805 0.00000 0.05388 0.01796 -0.00301 14 4 H 1S 0.04047 0.00000 0.00000 0.04097 -0.00003 15 2S 0.05800 0.00000 0.00000 0.07187 -0.00301 11 12 13 14 15 11 2S 0.20409 12 3 H 1S -0.00301 0.18137 13 2S -0.01727 0.12132 0.20409 14 4 H 1S -0.00301 -0.00003 -0.00301 0.18137 15 2S -0.01730 -0.00301 -0.01730 0.12132 0.20412 Gross orbital populations: 1 1 1 B 1S 1.98462 2 2S 0.43738 3 2PX 0.00000 4 2PY 0.60393 5 2PZ 0.60388 6 3S 0.78336 7 3PX 0.00000 8 3PY 0.31969 9 3PZ 0.31974 10 2 H 1S 0.46331 11 2S 0.51916 12 3 H 1S 0.46331 13 2S 0.51916 14 4 H 1S 0.46333 15 2S 0.51913 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849467 0.401047 0.401047 0.401033 2 H 0.401047 0.628086 -0.023306 -0.023355 3 H 0.401047 -0.023306 0.628086 -0.023355 4 H 0.401033 -0.023355 -0.023355 0.628139 Mulliken atomic charges: 1 1 B -0.052594 2 H 0.017528 3 H 0.017528 4 H 0.017538 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 B 0.482536 2 H -0.160835 3 H -0.160835 4 H -0.160865 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 34.5381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2614 YY= -9.3144 ZZ= -9.3156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3691 YY= -0.6839 ZZ= -0.6852 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0785 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0783 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4142 YYYY= -23.5555 ZZZZ= -23.5503 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3496 XXZZ= -5.3483 YYZZ= -7.8513 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.411863134977D+00 E-N=-7.496071634534D+01 KE= 2.612342249157D+01 Symmetry A1 KE= 2.468214403979D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.226386425016D-33 Symmetry B2 KE= 1.441278451773D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.73056 10.74495 2 (A1)--O -0.51761 0.87547 3 (B2)--O -0.35683 0.72064 4 (A1)--O -0.35674 0.72065 5 (B1)--V -0.07459 0.62678 6 (A1)--V 0.18847 0.62847 7 (B2)--V 0.18860 0.62833 8 (A1)--V 0.19179 0.96886 9 (B2)--V 0.40230 1.45176 10 (A1)--V 0.40234 1.45182 11 (B1)--V 0.46359 1.62198 12 (A1)--V 0.60792 1.41557 13 (A1)--V 1.09322 2.50594 14 (A1)--V 1.14235 2.50009 15 (B2)--V 1.14248 2.50046 Total kinetic energy from orbitals= 2.612342249157D+01 Exact polarizability: 8.083 0.000 14.996 0.000 0.000 14.993 Approx polarizability: 9.304 0.000 17.872 0.000 0.000 17.866 ******************************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 Storage needed: 789 in NPA, 970 in NBO ( 6291389 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99904 -6.64526 2 B 1 S Val( 2S) 0.96693 -0.09734 3 B 1 S Ryd( 3S) 0.00000 0.67709 4 B 1 px Val( 2p) 0.00000 -0.04547 5 B 1 px Ryd( 3p) 0.00000 0.43447 6 B 1 py Val( 2p) 0.85142 0.09554 7 B 1 py Ryd( 3p) 0.00000 0.37185 8 B 1 pz Val( 2p) 0.85144 0.09537 9 B 1 pz Ryd( 3p) 0.00000 0.37192 10 H 2 S Val( 1S) 1.11006 -0.05751 11 H 2 S Ryd( 2S) 0.00032 0.90035 12 H 3 S Val( 1S) 1.11006 -0.05751 13 H 3 S Ryd( 2S) 0.00032 0.90035 14 H 4 S Val( 1S) 1.11010 -0.05748 15 H 4 S Ryd( 2S) 0.00032 0.90036 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33118 1.99904 2.66979 0.00000 4.66882 H 2 -0.11038 0.00000 1.11006 0.00032 1.11038 H 3 -0.11038 0.00000 1.11006 0.00032 1.11038 H 4 -0.11042 0.00000 1.11010 0.00032 1.11042 ======================================================================= * Total * 0.00000 1.99904 6.00000 0.00096 8.00000 Natural Population -------------------------------------------------------- Core 1.99904 ( 99.9518% of 2) Valence 6.00000 (100.0000% of 6) Natural Minimal Basis 7.99904 ( 99.9879% of 8) Natural Rydberg Basis 0.00096 ( 0.0121% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.97)2p( 1.70) H 2 1S( 1.11) H 3 1S( 1.11) H 4 1S( 1.11) 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 7.99455 0.00545 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99904 ( 99.952% of 2) Valence Lewis 5.99551 ( 99.925% of 6) ================== ============================ Total Lewis 7.99455 ( 99.932% of 8) ----------------------------------------------------- Valence non-Lewis 0.00449 ( 0.056% of 8) Rydberg non-Lewis 0.00096 ( 0.012% of 8) ================== ============================ Total non-Lewis 0.00545 ( 0.068% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) B 1 - H 2 ( 44.49%) 0.6670* B 1 s( 33.34%)p 2.00( 66.66%) 0.0000 0.5774 0.0000 0.0000 0.0000 -0.7071 0.0000 0.4082 0.0000 ( 55.51%) 0.7451* H 2 s(100.00%) 1.0000 0.0000 2. (1.99850) BD ( 1) B 1 - H 3 ( 44.49%) 0.6670* B 1 s( 33.34%)p 2.00( 66.66%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.7071 0.0000 0.4082 0.0000 ( 55.51%) 0.7451* H 3 s(100.00%) 1.0000 0.0000 3. (1.99851) BD ( 1) B 1 - H 4 ( 44.49%) 0.6670* B 1 s( 33.32%)p 2.00( 66.68%) 0.0000 0.5773 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8166 0.0000 ( 55.51%) 0.7451* H 4 s(100.00%) 1.0000 0.0000 4. (1.99904) 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 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s( 0.00%)p 1.00(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. (0.00032) RY*( 1) H 2 s(100.00%) 0.0000 1.0000 11. (0.00032) RY*( 1) H 3 s(100.00%) 0.0000 1.0000 12. (0.00032) RY*( 1) H 4 s(100.00%) 0.0000 1.0000 13. (0.00150) BD*( 1) B 1 - H 2 ( 55.51%) 0.7451* B 1 s( 33.34%)p 2.00( 66.66%) 0.0000 0.5774 0.0000 0.0000 0.0000 -0.7071 0.0000 0.4082 0.0000 ( 44.49%) -0.6670* H 2 s(100.00%) 1.0000 0.0000 14. (0.00150) BD*( 1) B 1 - H 3 ( 55.51%) 0.7451* B 1 s( 33.34%)p 2.00( 66.66%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.7071 0.0000 0.4082 0.0000 ( 44.49%) -0.6670* H 3 s(100.00%) 1.0000 0.0000 15. (0.00149) BD*( 1) B 1 - H 4 ( 55.51%) 0.7451* B 1 s( 33.32%)p 2.00( 66.68%) 0.0000 0.5773 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8166 0.0000 ( 44.49%) -0.6670* H 4 s(100.00%) 1.0000 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 4. CR ( 1) B 1 / 10. RY*( 1) H 2 1.51 7.55 0.095 4. CR ( 1) B 1 / 11. RY*( 1) H 3 1.51 7.55 0.095 4. CR ( 1) B 1 / 12. RY*( 1) H 4 1.51 7.55 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99850 -0.43694 2. BD ( 1) B 1 - H 3 1.99850 -0.43694 3. BD ( 1) B 1 - H 4 1.99851 -0.43690 4. CR ( 1) B 1 1.99904 -6.64527 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.67709 6. RY*( 1) B 1 0.00000 -0.04547 7. RY*( 2) B 1 0.00000 0.43447 8. RY*( 3) B 1 0.00000 0.37185 9. RY*( 4) B 1 0.00000 0.37192 10. RY*( 1) H 2 0.00032 0.90037 11. RY*( 1) H 3 0.00032 0.90037 12. RY*( 1) H 4 0.00032 0.90037 13. BD*( 1) B 1 - H 2 0.00150 0.41058 14. BD*( 1) B 1 - H 3 0.00150 0.41058 15. BD*( 1) B 1 - H 4 0.00149 0.41064 ------------------------------- Total Lewis 7.99455 ( 99.9319%) Valence non-Lewis 0.00449 ( 0.0561%) Rydberg non-Lewis 0.00096 ( 0.0121%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Full mass-weighted force constant matrix: Low frequencies --- 0.0004 0.0006 0.0008 41.7281 43.6208 44.0718 Low frequencies --- 1146.2055 1204.7504 1205.2639 Diagonal vibrational polarizability: 1.8980512 0.6046720 0.6051717 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A1 B2 Frequencies -- 1146.2054 1204.7504 1205.2639 Red. masses -- 1.2531 1.1085 1.1084 Frc consts -- 0.9700 0.9479 0.9487 IR Inten -- 92.6616 12.4011 12.3944 Atom AN X Y Z X Y Z X Y Z 1 5 0.16 0.00 0.00 0.00 0.00 0.10 0.00 0.10 0.00 2 1 -0.57 0.00 0.00 0.00 -0.38 -0.59 0.00 -0.14 -0.38 3 1 -0.57 0.00 0.00 0.00 0.38 -0.59 0.00 -0.14 0.38 4 1 -0.57 0.00 0.00 0.00 0.00 0.08 0.00 -0.81 0.00 4 5 6 A1 A1 B2 Frequencies -- 2591.1812 2729.5144 2729.5937 Red. masses -- 1.0078 1.1259 1.1261 Frc consts -- 3.9869 4.9424 4.9432 IR Inten -- 0.0000 103.8833 103.8399 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.11 0.00 2 1 0.00 -0.50 0.29 0.00 0.36 -0.19 0.00 -0.60 0.36 3 1 0.00 0.50 0.29 0.00 -0.36 -0.19 0.00 -0.60 -0.36 4 1 0.00 0.00 -0.58 0.00 0.00 -0.81 0.00 0.02 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 -- 7.70106 7.70708 15.40813 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 11.24701 11.23822 5.62131 Rotational constants (GHZ): 234.34986 234.16679 117.12914 Zero-point vibrational energy 69422.3 (Joules/Mol) 16.59234 (Kcal/Mol) Vibrational temperatures: 1649.13 1733.37 1734.10 3728.13 3927.16 (Kelvin) 3927.27 Zero-point correction= 0.026442 (Hartree/Particle) Thermal correction to Energy= 0.029328 Thermal correction to Enthalpy= 0.030272 Thermal correction to Gibbs Free Energy= 0.007847 Sum of electronic and zero-point Energies= -26.435823 Sum of electronic and thermal Energies= -26.432937 Sum of electronic and thermal Enthalpies= -26.431992 Sum of electronic and thermal Free Energies= -26.454417 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.403 6.610 47.197 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 13.200 Vibrational 16.626 0.648 0.133 Q Log10(Q) Ln(Q) Total Bot 0.245838D-03 -3.609350 -8.310836 Total V=0 0.357194D+09 8.552904 19.693788 Vib (Bot) 0.695133D-12 -12.157932 -27.994674 Vib (V=0) 0.101000D+01 0.004321 0.009951 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.171164D+03 2.233411 5.142620 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000033746 0.000000000 -0.000019469 2 1 0.000037014 0.000000000 -0.000134877 3 1 -0.000098235 0.000000000 0.000099557 4 1 0.000094967 0.000000000 0.000054788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134877 RMS 0.000066246 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 2 H 1 -0.000135( 1) 3 H 1 -0.000135( 2) 2 -0.000084( 4) 4 H 1 -0.000110( 3) 2 0.000000( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000134877 RMS 0.000096078 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: B1 B2 B3 A1 A2 B1 0.25311 B2 0.00147 0.25311 B3 0.00148 0.00148 0.25315 A1 0.01420 0.00007 -0.01421 0.16808 A2 0.01421 -0.01421 0.00000 0.08406 0.16824 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.05011 Eigenvalues --- 0.05011 0.08290 0.22734 0.25285 0.25608 Eigenvalues --- 0.27652 Angle between quadratic step and forces= 23.76 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.25748 -0.00013 0.00000 -0.00051 -0.00051 2.25698 B2 2.25748 -0.00013 0.00000 -0.00051 -0.00051 2.25698 B3 2.25744 -0.00011 0.00000 -0.00046 -0.00046 2.25697 A1 2.09505 -0.00008 0.00000 -0.00066 -0.00066 2.09439 A2 2.09407 0.00000 0.00000 0.00033 0.00033 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-1.215170D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.1946 -DE/DX = -0.0001 ! ! B2 1.1946 -DE/DX = -0.0001 ! ! B3 1.1946 -DE/DX = -0.0001 ! ! A1 120.0374 -DE/DX = -0.0001 ! ! A2 119.9813 -DE/DX = 0.0 ! ! D1 180.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|3-21G|B1H3|PCUSER|31-Jan-2011|1||# freq b3lyp /3-21g pop=(nbo,full) geom=connectivity||BH3 frequency||0,1|B|H,1,B1|H ,1,B2,2,A1|H,1,B3,2,A2,3,D1,0||B1=1.19460947|B2=1.19460947|B3=1.194584 41|A1=120.03740501|A2=119.98129749|D1=180.||Version=IA32W-G03RevE.01|S tate=1-A1|HF=-26.4622643|RMSD=9.560e-010|RMSF=6.625e-005|ZeroPoint=0.0 264416|Thermal=0.0293278|Dipole=0.0000775,0.,0.0000447|DipoleDeriv=0.4 863915,0.,0.0000016,0.,0.4748271,0.,0.0000016,0.,0.4863896,-0.0811476, 0.,0.0000295,0.,-0.1583109,0.,-0.0000374,0.,-0.2430478,-0.2024846,0.,0 .0701222,0.,-0.1583109,0.,0.0701891,0.,-0.1217108,-0.2027593,0.,-0.070 1534,0.,-0.1582053,0.,-0.0701534,0.,-0.121631|Polar=14.9936914,0.,8.08 31345,-0.0015386,0.,14.9954707|PG=C02V [C2(H1B1),SGV(H2)]|NImag=0||0.4 1897721,0.,0.11793399,-0.00014523,0.,0.41914516,-0.03862965,0.,0.00004 197,0.03304081,0.,-0.03930650,0.,0.,0.01314791,0.00002633,0.,-0.240732 77,-0.00001523,0.,0.25310801,-0.19006311,0.,0.08758831,0.00280020,0.,- 0.00187335,0.19795357,0.,-0.03930650,0.,0.,0.01307534,0.,0.,0.01314791 ,0.08760395,0.,-0.08929931,0.01740733,0.,-0.00618187,-0.09537123,0.,0. 08819525,-0.19028444,0.,-0.08748505,0.00278864,0.,0.00186225,-0.010690 66,0.,-0.00964006,0.19818646,0.,-0.03932100,0.,0.,0.01308325,0.,0.,0.0 1308325,0.,0.,0.01315450,-0.08748505,0.,-0.08911308,-0.01743408,0.,-0. 00619337,0.00965626,0.,0.00728593,0.09526286,0.,0.08802052||0.00003375 ,0.,0.00001947,-0.00003701,0.,0.00013488,0.00009824,0.,-0.00009956,-0. 00009497,0.,-0.00005479|||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Jan 31 14:24:43 2011.