Entering Link 1 = C:\G03W\l1.exe PID= 3392. 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 02-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\cg507\3rdyearlab\bh3optimisation.chk --------------------------------------------------- # freq b3lyp/3-21g geom=connectivity pop=(full,nbo) --------------------------------------------------- 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 3 A2 2 D1 0 Variables: B1 1.19434 B2 1.19434 B3 1.19434 A1 120.00051 A2 120.00051 D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.1943 calculate D2E/DX2 analytically ! ! B2 1.1943 calculate D2E/DX2 analytically ! ! B3 1.1943 calculate D2E/DX2 analytically ! ! A1 120.0005 calculate D2E/DX2 analytically ! ! A2 120.0005 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 1.194342 3 1 0 1.034321 0.000000 -0.597178 4 1 0 -1.034341 0.000000 -0.597153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194342 0.000000 3 H 1.194337 2.068662 0.000000 4 H 1.194342 2.068650 2.068662 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),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 0.000003 2 1 0 0.000000 1.034325 -0.597177 3 1 0 0.000000 0.000000 1.194340 4 1 0 0.000000 -1.034325 -0.597177 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3624400 234.3588964 117.1803341 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 7.4134825919 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) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 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) = -26.4622644707 A.U. after 10 cycles Convg = 0.9622D-09 -V/T = 2.0129 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. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 1.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 41 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) (A1) (B2) Virtual (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.73048 -0.51765 -0.35681 -0.35681 Alpha virt. eigenvalues -- -0.07458 0.18859 0.18860 0.19192 0.40231 Alpha virt. eigenvalues -- 0.40231 0.46361 0.60780 1.09342 1.14259 Alpha virt. eigenvalues -- 1.14260 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (B1)--V EIGENVALUES -- -6.73048 -0.51765 -0.35681 -0.35681 -0.07458 1 1 B 1S 0.98594 -0.20028 0.00000 0.00000 0.00000 2 2S 0.09752 0.24627 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45123 4 2PY 0.00000 0.00000 0.00000 0.38554 0.00000 5 2PZ 0.00000 0.00000 0.38554 0.00000 0.00000 6 3S -0.05567 0.43240 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.67768 8 3PY 0.00000 0.00000 0.00000 0.18790 0.00000 9 3PZ 0.00000 0.00000 0.18790 0.00000 0.00000 10 2 H 1S -0.00559 0.15390 -0.12941 0.22414 0.00000 11 2S 0.01301 0.10230 -0.15115 0.26180 0.00000 12 3 H 1S -0.00559 0.15390 0.25881 0.00000 0.00000 13 2S 0.01301 0.10230 0.30230 0.00000 0.00000 14 4 H 1S -0.00559 0.15390 -0.12941 -0.22414 0.00000 15 2S 0.01301 0.10230 -0.15115 -0.26180 0.00000 6 7 8 9 10 (B2)--V (A1)--V (A1)--V (A1)--V (B2)--V EIGENVALUES -- 0.18859 0.18860 0.19192 0.40231 0.40231 1 1 B 1S 0.00000 -0.00009 -0.16017 0.00000 0.00000 2 2S 0.00000 0.00009 0.16677 0.00001 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.24848 0.00000 0.00000 0.00000 1.03263 5 2PZ 0.00000 0.24847 -0.00015 1.03263 0.00000 6 3S 0.00000 0.00156 2.65956 0.00001 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.93053 0.00000 0.00000 0.00000 -1.00719 9 3PZ 0.00000 1.93059 -0.00115 -1.00717 0.00000 10 2 H 1S -0.10241 0.05907 -0.09422 -0.06888 0.11931 11 2S -1.57419 0.90814 -1.27164 0.04553 -0.07886 12 3 H 1S 0.00000 -0.11830 -0.09411 0.13777 0.00000 13 2S 0.00000 -1.81851 -1.27003 -0.09108 0.00000 14 4 H 1S 0.10241 0.05907 -0.09422 -0.06888 -0.11931 15 2S 1.57419 0.90814 -1.27164 0.04553 0.07886 11 12 13 14 15 (B1)--V (A1)--V (A1)--V (B2)--V (A1)--V EIGENVALUES -- 0.46361 0.60780 1.09342 1.14259 1.14260 1 1 B 1S 0.00000 0.02248 0.08344 0.00000 0.00000 2 2S 0.00000 -1.41116 -0.92381 0.00000 -0.00001 3 2PX 1.11039 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.49949 0.00000 5 2PZ 0.00000 0.00000 -0.00001 0.00000 0.49950 6 3S 0.00000 1.85921 2.50768 0.00000 0.00004 7 3PX -0.98860 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.05282 0.00000 9 3PZ 0.00000 -0.00002 0.00000 0.00000 -1.05284 10 2 H 1S 0.00000 -0.29644 0.70874 -0.97662 0.56386 11 2S 0.00000 -0.12695 -1.26484 1.46423 -0.84540 12 3 H 1S 0.00000 -0.29644 0.70877 0.00000 -1.12769 13 2S 0.00000 -0.12692 -1.26487 0.00000 1.69074 14 4 H 1S 0.00000 -0.29644 0.70874 0.97662 0.56386 15 2S 0.00000 -0.12695 -1.26484 -1.46423 -0.84540 DENSITY MATRIX. 1 2 3 4 5 1 1 B 1S 2.02437 2 2S 0.09364 0.14032 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.29728 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29728 6 3S -0.28297 0.20212 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 0.14489 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14489 10 2 H 1S -0.07267 0.07471 0.00000 0.17283 -0.09978 11 2S -0.01533 0.05292 0.00000 0.20187 -0.11655 12 3 H 1S -0.07267 0.07471 0.00000 0.00000 0.19956 13 2S -0.01533 0.05292 0.00000 0.00000 0.23310 14 4 H 1S -0.07267 0.07471 0.00000 -0.17283 -0.09978 15 2S -0.01533 0.05292 0.00000 -0.20187 -0.11655 6 7 8 9 10 6 3S 0.38014 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.07061 9 3PZ 0.00000 0.00000 0.00000 0.07061 10 2 H 1S 0.13372 0.00000 0.08423 -0.04863 0.18140 11 2S 0.08702 0.00000 0.09839 -0.05680 0.18782 12 3 H 1S 0.13372 0.00000 0.00000 0.09726 -0.01955 13 2S 0.08702 0.00000 0.00000 0.11361 -0.04690 14 4 H 1S 0.13372 0.00000 -0.08423 -0.04863 -0.01955 15 2S 0.08702 0.00000 -0.09839 -0.05680 -0.04690 11 12 13 14 15 11 2S 0.20404 12 3 H 1S -0.04690 0.18140 13 2S -0.07012 0.18782 0.20404 14 4 H 1S -0.04690 -0.01955 -0.04690 0.18140 15 2S -0.07012 -0.04690 -0.07012 0.18782 0.20404 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.02437 2 2S 0.01712 0.14032 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.29728 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29728 6 3S -0.04920 0.15671 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 0.07987 10 2 H 1S -0.00113 0.01645 0.00000 0.05251 0.01750 11 2S -0.00143 0.02464 0.00000 0.06094 0.02031 12 3 H 1S -0.00113 0.01645 0.00000 0.00000 0.07001 13 2S -0.00143 0.02464 0.00000 0.00000 0.08125 14 4 H 1S -0.00113 0.01645 0.00000 0.05251 0.01750 15 2S -0.00143 0.02464 0.00000 0.06094 0.02031 6 7 8 9 10 6 3S 0.38014 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.07061 9 3PZ 0.00000 0.00000 0.00000 0.07061 10 2 H 1S 0.04049 0.00000 0.03072 0.01024 0.18140 11 2S 0.05802 0.00000 0.05387 0.01796 0.12131 12 3 H 1S 0.04049 0.00000 0.00000 0.04096 -0.00003 13 2S 0.05803 0.00000 0.00000 0.07182 -0.00301 14 4 H 1S 0.04049 0.00000 0.03072 0.01024 -0.00003 15 2S 0.05802 0.00000 0.05387 0.01796 -0.00301 11 12 13 14 15 11 2S 0.20404 12 3 H 1S -0.00301 0.18140 13 2S -0.01730 0.12131 0.20404 14 4 H 1S -0.00301 -0.00003 -0.00301 0.18140 15 2S -0.01730 -0.00301 -0.01730 0.12131 0.20404 Gross orbital populations: 1 1 1 B 1S 1.98463 2 2S 0.43742 3 2PX 0.00000 4 2PY 0.60404 5 2PZ 0.60404 6 3S 0.78319 7 3PX 0.00000 8 3PY 0.31966 9 3PZ 0.31966 10 2 H 1S 0.46340 11 2S 0.51905 12 3 H 1S 0.46341 13 2S 0.51905 14 4 H 1S 0.46340 15 2S 0.51905 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849376 0.401085 0.401086 0.401085 2 H 0.401085 0.628070 -0.023349 -0.023350 3 H 0.401086 -0.023349 0.628065 -0.023349 4 H 0.401085 -0.023350 -0.023349 0.628070 Mulliken atomic charges: 1 1 B -0.052633 2 H 0.017543 3 H 0.017546 4 H 0.017543 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 0.482483 2 H -0.160834 3 H -0.160816 4 H -0.160834 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): = 34.5294 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= -7.2604 YY= -9.3142 ZZ= -9.3141 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3692 YY= -0.6846 ZZ= -0.6846 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0781 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0780 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4125 YYYY= -23.5450 ZZZZ= -23.5450 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3470 XXZZ= -5.3471 YYZZ= -7.8483 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.413482591895D+00 E-N=-7.496455411347D+01 KE= 2.612417918308D+01 Symmetry A1 KE= 2.468261535914D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.227132045672D-33 Symmetry B2 KE= 1.441563823935D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.73048 10.74492 2 (A1)--O -0.51765 0.87560 3 (A1)--O -0.35681 0.72078 4 (B2)--O -0.35681 0.72078 5 (B1)--V -0.07458 0.62677 6 (B2)--V 0.18859 0.62815 7 (A1)--V 0.18860 0.62814 8 (A1)--V 0.19192 0.96879 9 (A1)--V 0.40231 1.45177 10 (B2)--V 0.40231 1.45177 11 (B1)--V 0.46361 1.62199 12 (A1)--V 0.60780 1.41544 13 (A1)--V 1.09342 2.50646 14 (B2)--V 1.14259 2.50069 15 (A1)--V 1.14260 2.50070 Total kinetic energy from orbitals= 2.612417918308D+01 Exact polarizability: 8.081 0.000 14.988 0.000 0.000 14.988 Approx polarizability: 9.302 0.000 17.860 0.000 0.000 17.860 ******************************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 -6.64514 2 B 1 S Val( 2S) 0.96673 -0.09709 3 B 1 S Ryd( 3S) 0.00000 0.67699 4 B 1 px Val( 2p) 0.00000 -0.04544 5 B 1 px Ryd( 3p) 0.00000 0.43447 6 B 1 py Val( 2p) 0.85148 0.09560 7 B 1 py Ryd( 3p) 0.00000 0.37186 8 B 1 pz Val( 2p) 0.85148 0.09560 9 B 1 pz Ryd( 3p) 0.00000 0.37186 10 H 2 S Val( 1S) 1.11011 -0.05740 11 H 2 S Ryd( 2S) 0.00032 0.90031 12 H 3 S Val( 1S) 1.11010 -0.05740 13 H 3 S Ryd( 2S) 0.00032 0.90031 14 H 4 S Val( 1S) 1.11011 -0.05740 15 H 4 S Ryd( 2S) 0.00032 0.90031 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33128 1.99904 2.66968 0.00000 4.66872 H 2 -0.11043 0.00000 1.11011 0.00032 1.11043 H 3 -0.11043 0.00000 1.11010 0.00032 1.11043 H 4 -0.11043 0.00000 1.11011 0.00032 1.11043 ======================================================================= * Total * 0.00000 1.99904 6.00000 0.00097 8.00000 Natural Population -------------------------------------------------------- Core 1.99904 ( 99.9518% of 2) Valence 6.00000 (100.0000% of 6) Natural Minimal Basis 7.99903 ( 99.9879% of 8) Natural Rydberg Basis 0.00097 ( 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 7.99457 0.00543 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99904 ( 99.952% of 2) Valence Lewis 5.99553 ( 99.926% of 6) ================== ============================ Total Lewis 7.99457 ( 99.932% of 8) ----------------------------------------------------- Valence non-Lewis 0.00447 ( 0.056% of 8) Rydberg non-Lewis 0.00097 ( 0.012% of 8) ================== ============================ Total non-Lewis 0.00543 ( 0.068% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99851) BD ( 1) B 1 - H 2 ( 44.49%) 0.6670* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 0.0000 0.0000 0.0000 0.7071 0.0000 -0.4083 0.0000 ( 55.51%) 0.7451* H 2 s(100.00%) 1.0000 0.0000 2. (1.99851) BD ( 1) B 1 - H 3 ( 44.49%) 0.6670* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.0000 0.0000 0.8165 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( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 0.0000 0.0000 0.0000 -0.7071 0.0000 -0.4083 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. (0.00149) BD*( 1) B 1 - H 2 ( 55.51%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 0.0000 0.0000 0.0000 0.7071 0.0000 -0.4083 0.0000 ( 44.49%) -0.6670* H 2 s(100.00%) 1.0000 0.0000 14. (0.00149) BD*( 1) B 1 - H 3 ( 55.51%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.0000 0.0000 0.8165 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( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 0.0000 0.0000 0.0000 -0.7071 0.0000 -0.4083 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 1.99851 -0.43697 2. BD ( 1) B 1 - H 3 1.99851 -0.43697 3. BD ( 1) B 1 - H 4 1.99851 -0.43697 4. CR ( 1) B 1 1.99904 -6.64515 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.67699 6. RY*( 1) B 1 0.00000 -0.04544 7. RY*( 2) B 1 0.00000 0.43447 8. RY*( 3) B 1 0.00000 0.37186 9. RY*( 4) B 1 0.00000 0.37186 10. RY*( 1) H 2 0.00032 0.90032 11. RY*( 1) H 3 0.00032 0.90032 12. RY*( 1) H 4 0.00032 0.90032 13. BD*( 1) B 1 - H 2 0.00149 0.41093 14. BD*( 1) B 1 - H 3 0.00149 0.41094 15. BD*( 1) B 1 - H 4 0.00149 0.41093 ------------------------------- Total Lewis 7.99457 ( 99.9321%) Valence non-Lewis 0.00447 ( 0.0558%) Rydberg non-Lewis 0.00097 ( 0.0121%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Full mass-weighted force constant matrix: Low frequencies --- -0.0001 0.0008 0.0008 9.6159 21.8113 24.9318 Low frequencies --- 1145.7356 1204.6222 1204.7811 Diagonal vibrational polarizability: 1.9006470 0.6039653 0.6041652 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 -- 1145.7355 1204.6222 1204.7811 Red. masses -- 1.2531 1.1085 1.1084 Frc consts -- 0.9692 0.9477 0.9479 IR Inten -- 92.7123 12.3845 12.3722 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 0.00 0.08 0.00 -0.81 0.00 4 1 -0.57 0.00 0.00 0.00 0.38 -0.59 0.00 -0.14 0.38 4 5 6 A1 B2 A1 Frequencies -- 2592.8837 2731.3978 2731.4133 Red. masses -- 1.0078 1.1260 1.1260 Frc consts -- 3.9921 4.9496 4.9494 IR Inten -- 0.0000 103.8443 103.8206 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 2 1 0.00 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 3 1 0.00 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 4 1 0.00 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 ------------------- - 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 -- 7.70064 7.70076 15.40140 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 11.24761 11.24744 5.62376 Rotational constants (GHZ): 234.36244 234.35890 117.18033 Zero-point vibrational energy 69448.2 (Joules/Mol) 16.59852 (Kcal/Mol) Vibrational temperatures: 1648.46 1733.18 1733.41 3730.58 3929.87 (Kelvin) 3929.89 Zero-point correction= 0.026451 (Hartree/Particle) Thermal correction to Energy= 0.029338 Thermal correction to Enthalpy= 0.030282 Thermal correction to Gibbs Free Energy= 0.007857 Sum of electronic and zero-point Energies= -26.435813 Sum of electronic and thermal Energies= -26.432927 Sum of electronic and thermal Enthalpies= -26.431983 Sum of electronic and thermal Free Energies= -26.454407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.410 6.611 47.196 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 13.199 Vibrational 16.632 0.649 0.133 Q Log10(Q) Ln(Q) Total Bot 0.243131D-03 -3.614159 -8.321909 Total V=0 0.356966D+09 8.552627 19.693151 Vib (Bot) 0.687929D-12 -12.162456 -28.005091 Vib (V=0) 0.101002D+01 0.004329 0.009968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.171051D+03 2.233127 5.141964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000002105 0.000000000 0.000001215 2 1 0.000000675 0.000000000 -0.000000502 3 1 0.000000659 0.000000000 -0.000000380 4 1 0.000000772 0.000000000 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000811 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 2 H 1 -0.000001( 1) 3 H 1 0.000001( 2) 2 -0.000002( 4) 4 H 1 -0.000001( 3) 3 -0.000002( 5) 2 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000001522 RMS 0.000000976 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 0.25346 B2 0.00148 0.25347 B3 0.00148 0.00148 0.25346 A1 0.00000 0.01421 -0.01430 0.16826 A2 -0.01421 0.01421 -0.00009 0.08411 0.16815 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.05003 Eigenvalues --- 0.05003 0.08291 0.22748 0.25317 0.25641 Eigenvalues --- 0.27682 Angle between quadratic step and forces= 3.30 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.25698 0.00000 0.00000 0.00000 0.00000 2.25698 B2 2.25697 0.00000 0.00000 0.00000 0.00000 2.25697 B3 2.25698 0.00000 0.00000 0.00000 0.00000 2.25698 A1 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09440 A2 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.231162D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.1943 -DE/DX = 0.0 ! ! B2 1.1943 -DE/DX = 0.0 ! ! B3 1.1943 -DE/DX = 0.0 ! ! A1 120.0005 -DE/DX = 0.0 ! ! A2 120.0005 -DE/DX = 0.0 ! ! D1 180.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|3-21G|B1H3|PCUSER|02-Feb-2011|1||# freq b3lyp /3-21g geom=connectivity pop=(full,nbo)||BH3 frequency||0,1|B|H,1,B1|H ,1,B2,2,A1|H,1,B3,3,A2,2,D1,0||B1=1.19434173|B2=1.194337|B3=1.19434173 |A1=120.00050614|A2=120.00050614|D1=180.||Version=IA32W-G03RevE.01|Sta te=1-A1|HF=-26.4622645|RMSD=9.622e-010|RMSF=8.114e-007|ZeroPoint=0.026 4514|Thermal=0.0293378|Dipole=0.0000065,0.,-0.0000038|DipoleDeriv=0.48 62387,0.,0.0000139,0.,0.4749569,0.,0.0000139,0.,0.4862547,-0.0810867,0 .,-0.0000176,0.,-0.1583388,0.,-0.0000149,0.,-0.2430762,-0.2025848,0.,0 .0701525,0.,-0.1582794,0.,0.0701525,0.,-0.1215829,-0.2025672,0.,-0.070 1488,0.,-0.1583388,0.,-0.0701515,0.,-0.1215956|Polar=14.9881918,0.,8.0 813721,-0.0002509,0.,14.9879021|PG=C02V [C2(B1H1),SGV(H2)]|NImag=0||0. 41948457,0.,0.11783730,0.00005821,0.,0.41955177,-0.03859829,0.,-0.0000 4172,0.03300925,0.,-0.03927300,0.,0.,0.01309468,-0.00003841,0.,-0.2410 7117,0.00003931,0.,0.25345506,-0.19046492,0.,0.08767343,0.00279543,0., -0.00186896,0.19835470,0.,-0.03929131,0.,0.,0.01308717,0.,0.,0.0131169 8,0.08767343,0.,-0.08923250,0.01743659,0.,-0.00619077,-0.09545833,0.,0 .08813342,-0.19042135,0.,-0.08768992,0.00279361,0.,0.00186807,-0.01068 520,0.,-0.00965169,0.19831294,0.,-0.03927300,0.,0.,0.01309115,0.,0.,0. 01308717,0.,0.,0.01309468,-0.08769322,0.,-0.08924811,-0.01743418,0.,-0 .00619312,0.00965386,0.,0.00728986,0.09547354,0.,0.08815137||0.0000021 1,0.,-0.00000122,-0.00000067,0.,0.00000050,-0.00000066,0.,0.00000038,- 0.00000077,0.,0.00000033|||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 9 minutes 46.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 02 16:27:46 2011.