Entering Link 1 = C:\G03W\l1.exe PID= 4828. 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 17-Mar-2011 ****************************************** %chk=H:\Comp Labs\Project 2\Mini Project\B2H6firstopttry.chk %mem=6MW %nprocshared=1 Will use up to 1 processors via shared memory. --------------------------------------------------- # freq b3lyp/6-31g 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=1,6=6,11=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; ----------------- B2H6 Optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B H 1 B1 B 1 B2 2 A1 H 1 B3 3 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 H 3 B5 1 A4 2 D3 0 H 3 B6 1 A5 2 D4 0 H 1 B7 3 A6 5 D5 0 Variables: B1 1.18775 B2 1.78258 B3 1.18775 B4 1.18775 B5 1.18775 B6 1.32086 B7 1.32086 A1 119.17598 A2 119.17127 A3 119.17601 A4 119.17129 A5 47.56324 A6 47.56318 D1 -180. D2 0. D3 -180. D4 89.99913 D5 89.99869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.1877 calculate D2E/DX2 analytically ! ! B2 1.7826 calculate D2E/DX2 analytically ! ! B3 1.1877 calculate D2E/DX2 analytically ! ! B4 1.1877 calculate D2E/DX2 analytically ! ! B5 1.1877 calculate D2E/DX2 analytically ! ! B6 1.3209 calculate D2E/DX2 analytically ! ! B7 1.3209 calculate D2E/DX2 analytically ! ! A1 119.176 calculate D2E/DX2 analytically ! ! A2 119.1713 calculate D2E/DX2 analytically ! ! A3 119.176 calculate D2E/DX2 analytically ! ! A4 119.1713 calculate D2E/DX2 analytically ! ! A5 47.5632 calculate D2E/DX2 analytically ! ! A6 47.5632 calculate D2E/DX2 analytically ! ! D1 -180.0 calculate D2E/DX2 analytically ! ! D2 0.0 calculate D2E/DX2 analytically ! ! D3 -180.0 calculate D2E/DX2 analytically ! ! D4 89.9991 calculate D2E/DX2 analytically ! ! D5 89.9987 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 1.187747 3 5 0 1.556414 0.000000 -0.868995 4 1 0 -1.011065 0.000000 -0.623295 5 1 0 2.567527 0.000000 -0.245785 6 1 0 1.556317 0.000000 -2.056743 7 1 0 0.778215 -0.974827 -0.434485 8 1 0 0.778218 0.974826 -0.434478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.187747 0.000000 3 B 1.782576 2.579265 0.000000 4 H 1.187749 2.074156 2.579209 0.000000 5 H 2.579265 2.940614 1.187746 3.598449 0.000000 6 H 2.579208 3.598449 1.187748 2.940446 2.074154 7 H 1.320865 2.046348 1.320863 2.046328 2.046346 8 H 1.320863 2.046343 1.320863 2.046331 2.046343 6 7 8 6 H 0.000000 7 H 2.046326 0.000000 8 H 2.046330 1.949653 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.891288 -0.000004 0.000000 2 1 0 1.470307 -1.037057 0.000003 3 5 0 -0.891288 -0.000004 0.000000 4 1 0 1.470223 1.037099 -0.000003 5 1 0 -1.470307 -1.037056 0.000003 6 1 0 -1.470223 1.037098 -0.000003 7 1 0 -0.000001 -0.000016 0.974827 8 1 0 0.000000 -0.000029 -0.974826 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8447476 17.9714072 16.5472235 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.9525724049 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 1848496. 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) = -53.2675967372 A.U. after 10 cycles Convg = 0.1776D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 8 NVA= 22 NVB= 22 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 908685. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 18 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 1.47D-15 Conv= 1.00D-12. Inverted reduced A of dimension 117 with in-core refinement. Isotropic polarizability for W= 0.000000 27.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.76665 -6.76642 -0.67402 -0.46220 -0.42646 Alpha occ. eigenvalues -- -0.39045 -0.37585 -0.33146 Alpha virt. eigenvalues -- -0.03462 0.07681 0.14310 0.14365 0.17833 Alpha virt. eigenvalues -- 0.20266 0.20938 0.27479 0.37089 0.37555 Alpha virt. eigenvalues -- 0.38076 0.43585 0.46070 0.66359 0.70562 Alpha virt. eigenvalues -- 0.74086 0.90512 0.96120 0.99451 1.01459 Alpha virt. eigenvalues -- 1.01482 1.03206 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -6.76665 -6.76642 -0.67402 -0.46220 -0.42646 1 1 B 1S 0.70422 -0.70294 -0.13699 -0.13110 0.00000 2 2S 0.02905 -0.02894 0.24112 0.22226 0.00000 3 2PX -0.00088 0.00224 -0.13883 0.12009 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.26639 6 3S -0.02649 0.02655 0.15651 0.25913 0.00000 7 3PX 0.00100 -0.00609 -0.00927 0.00150 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03153 10 2 H 1S -0.00107 0.00078 0.05636 0.15078 0.00000 11 2S 0.00608 -0.00315 0.01435 0.10865 0.00000 12 3 B 1S 0.70309 0.70407 -0.13699 0.13110 0.00000 13 2S 0.02901 0.02899 0.24112 -0.22226 0.00000 14 2PX 0.00088 0.00224 0.13883 0.12009 0.00000 15 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.26640 17 3S -0.02645 -0.02660 0.15651 -0.25913 0.00000 18 3PX -0.00099 -0.00609 0.00927 0.00150 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.03153 21 4 H 1S -0.00107 0.00078 0.05636 0.15078 0.00000 22 2S 0.00608 -0.00315 0.01435 0.10865 0.00000 23 5 H 1S -0.00106 -0.00078 0.05636 -0.15078 0.00000 24 2S 0.00608 0.00316 0.01435 -0.10865 0.00000 25 6 H 1S -0.00106 -0.00078 0.05636 -0.15078 0.00000 26 2S 0.00608 0.00316 0.01435 -0.10865 0.00000 27 7 H 1S -0.00167 0.00000 0.18013 0.00000 0.27165 28 2S 0.01014 0.00001 0.06238 0.00000 0.30293 29 8 H 1S -0.00167 0.00000 0.18013 0.00000 -0.27165 30 2S 0.01014 0.00001 0.06238 0.00000 -0.30293 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.39045 -0.37585 -0.33146 -0.03462 0.07681 1 1 B 1S 0.00000 -0.04312 0.00000 0.00000 0.03810 2 2S -0.00001 0.05547 0.00000 0.00000 -0.07454 3 2PX -0.00003 0.31009 -0.00001 0.00000 0.23523 4 2PY 0.30301 0.00003 0.29999 0.00000 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.40579 0.00000 6 3S -0.00001 0.06429 0.00000 0.00000 -0.43630 7 3PX -0.00001 0.06344 0.00000 0.00000 0.73333 8 3PY 0.12740 0.00001 0.06133 0.00000 0.00002 9 3PZ 0.00000 0.00000 0.00000 0.56015 0.00000 10 2 H 1S -0.15666 0.15025 -0.18631 0.00000 -0.06586 11 2S -0.11979 0.15813 -0.21077 0.00000 -0.30153 12 3 B 1S 0.00000 -0.04312 0.00000 0.00000 0.03810 13 2S -0.00001 0.05547 0.00000 0.00000 -0.07454 14 2PX 0.00003 -0.31009 -0.00001 0.00000 -0.23523 15 2PY 0.30301 0.00003 -0.29999 0.00000 0.00001 16 2PZ 0.00000 0.00000 0.00000 -0.40578 0.00000 17 3S -0.00001 0.06429 0.00000 0.00000 -0.43630 18 3PX 0.00001 -0.06344 0.00000 0.00000 -0.73333 19 3PY 0.12740 0.00001 -0.06133 0.00000 0.00002 20 3PZ 0.00000 0.00000 0.00000 -0.56015 0.00000 21 4 H 1S 0.15664 0.15026 0.18631 0.00000 -0.06586 22 2S 0.11977 0.15814 0.21077 0.00000 -0.30152 23 5 H 1S -0.15666 0.15025 0.18631 0.00000 -0.06586 24 2S -0.11979 0.15813 0.21077 0.00000 -0.30153 25 6 H 1S 0.15664 0.15026 -0.18631 0.00000 -0.06586 26 2S 0.11977 0.15814 -0.21077 0.00000 -0.30152 27 7 H 1S 0.00000 -0.11948 0.00000 0.00000 0.14109 28 2S 0.00000 -0.08068 0.00000 0.00000 1.38450 29 8 H 1S 0.00001 -0.11948 0.00000 0.00000 0.14109 30 2S 0.00000 -0.08068 0.00000 0.00000 1.38450 11 12 13 14 15 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.14310 0.14365 0.17833 0.20266 0.20938 1 1 B 1S 0.00001 -0.15971 -0.11570 -0.02641 0.00000 2 2S -0.00004 0.15425 0.30419 0.05224 0.00000 3 2PX 0.00001 -0.18489 0.04340 0.25611 0.00000 4 2PY -0.23991 -0.00002 -0.00003 0.00002 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.12113 6 3S -0.00019 2.42858 2.09963 0.31418 -0.00001 7 3PX 0.00000 -1.06616 0.40172 1.53148 0.00001 8 3PY -1.02313 -0.00003 -0.00010 0.00010 0.00002 9 3PZ 0.00001 0.00000 0.00000 0.00000 1.45528 10 2 H 1S -0.10876 -0.04289 -0.00242 -0.08317 0.00000 11 2S -1.10207 -0.55316 -1.09031 -1.03260 0.00001 12 3 B 1S 0.00001 0.15971 -0.11570 0.02641 0.00000 13 2S -0.00004 -0.15425 0.30419 -0.05224 0.00000 14 2PX -0.00001 -0.18489 -0.04339 0.25612 0.00000 15 2PY -0.23991 0.00002 -0.00003 -0.00002 0.00000 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.12113 17 3S -0.00019 -2.42857 2.09965 -0.31421 0.00000 18 3PX 0.00000 -1.06617 -0.40169 1.53149 0.00000 19 3PY -1.02313 0.00003 -0.00010 -0.00010 0.00002 20 3PZ 0.00001 0.00000 0.00000 0.00000 1.45529 21 4 H 1S 0.10875 -0.04288 -0.00240 -0.08318 0.00000 22 2S 1.10229 -0.55311 -1.09006 -1.03268 -0.00001 23 5 H 1S -0.10876 0.04289 -0.00242 0.08317 0.00000 24 2S -1.10207 0.55315 -1.09031 1.03262 0.00002 25 6 H 1S 0.10875 0.04288 -0.00239 0.08318 0.00000 26 2S 1.10229 0.55310 -1.09005 1.03270 -0.00001 27 7 H 1S -0.00001 0.00000 -0.00146 0.00000 -0.19991 28 2S 0.00010 0.00000 -1.04328 0.00001 -1.97233 29 8 H 1S 0.00000 0.00000 -0.00146 0.00000 0.19991 30 2S 0.00012 0.00000 -1.04327 0.00000 1.97234 16 17 18 19 20 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.27479 0.37089 0.37555 0.38076 0.43585 1 1 B 1S 0.00001 0.00001 0.00000 0.03378 -0.03438 2 2S 0.00000 0.00003 0.00000 -0.00256 -0.24354 3 2PX 0.00001 -0.00011 0.00000 -0.72540 -0.81678 4 2PY -0.49582 -0.69328 -0.00002 0.00010 0.00001 5 2PZ 0.00000 -0.00003 0.79184 0.00000 0.00000 6 3S -0.00020 -0.00004 0.00000 0.15448 0.13943 7 3PX 0.00027 0.00015 0.00000 1.03812 1.06697 8 3PY -1.91706 0.82491 0.00003 -0.00016 -0.00003 9 3PZ 0.00001 0.00002 -0.49473 0.00000 0.00000 10 2 H 1S 0.02391 0.16576 0.00001 -0.08652 -0.17316 11 2S -1.65839 0.06523 0.00000 0.01695 -0.12397 12 3 B 1S -0.00001 0.00001 0.00000 0.03378 0.03438 13 2S 0.00000 0.00003 0.00000 -0.00256 0.24354 14 2PX 0.00001 0.00011 0.00000 0.72540 -0.81678 15 2PY 0.49582 -0.69329 -0.00002 0.00010 -0.00001 16 2PZ 0.00000 -0.00003 0.79184 0.00000 0.00000 17 3S 0.00020 -0.00004 0.00000 0.15448 -0.13943 18 3PX 0.00027 -0.00015 0.00000 -1.03812 1.06697 19 3PY 1.91707 0.82491 0.00003 -0.00016 0.00003 20 3PZ -0.00001 0.00002 -0.49473 0.00000 0.00000 21 4 H 1S -0.02392 -0.16578 -0.00001 -0.08646 -0.17314 22 2S 1.65833 -0.06521 0.00000 0.01706 -0.12397 23 5 H 1S -0.02391 0.16576 0.00001 -0.08652 0.17316 24 2S 1.65840 0.06523 0.00000 0.01695 0.12397 25 6 H 1S 0.02392 -0.16578 -0.00001 -0.08646 0.17314 26 2S -1.65834 -0.06521 0.00000 0.01706 0.12397 27 7 H 1S 0.00000 0.00001 0.12872 0.04706 0.00000 28 2S 0.00000 0.00005 -0.37040 0.16041 0.00000 29 8 H 1S 0.00000 0.00002 -0.12872 0.04706 0.00000 30 2S 0.00000 0.00004 0.37040 0.16041 0.00000 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.46070 0.66359 0.70562 0.74086 0.90512 1 1 B 1S 0.00000 0.00000 -0.11784 -0.04400 0.00548 2 2S 0.00000 0.00022 -1.12711 -1.74606 0.59829 3 2PX 0.00000 -0.00008 0.11542 0.32765 -0.29694 4 2PY 0.00000 -0.69387 -0.00001 -0.00011 -0.00002 5 2PZ -0.83593 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00040 2.84564 4.59965 -1.81352 7 3PX 0.00000 -0.00008 -0.20223 -1.68499 0.46697 8 3PY 0.00001 4.44571 0.00006 0.00086 0.00003 9 3PZ 1.10716 -0.00001 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 0.14835 -0.33203 -0.12121 0.26544 11 2S 0.00000 2.15151 -0.54239 -0.34730 -0.00776 12 3 B 1S 0.00000 0.00000 -0.11784 0.04400 0.00548 13 2S 0.00000 -0.00022 -1.12712 1.74605 0.59829 14 2PX 0.00000 -0.00008 -0.11542 0.32764 0.29694 15 2PY 0.00000 0.69387 -0.00001 0.00011 -0.00002 16 2PZ 0.83593 0.00000 0.00000 0.00000 0.00000 17 3S 0.00000 0.00040 2.84567 -4.59964 -1.81352 18 3PX 0.00000 -0.00008 0.20223 -1.68499 -0.46698 19 3PY -0.00001 -4.44571 0.00006 -0.00086 0.00003 20 3PZ -1.10716 0.00001 0.00000 0.00000 0.00000 21 4 H 1S 0.00000 -0.14830 -0.33206 -0.12125 0.26548 22 2S 0.00000 -2.15134 -0.54246 -0.34818 -0.00781 23 5 H 1S 0.00000 -0.14835 -0.33203 0.12121 0.26544 24 2S 0.00000 -2.15151 -0.54239 0.34730 -0.00776 25 6 H 1S 0.00000 0.14830 -0.33206 0.12125 0.26548 26 2S 0.00000 2.15134 -0.54247 0.34818 -0.00781 27 7 H 1S 0.00000 0.00000 -0.47515 0.00000 -0.85089 28 2S 0.00000 0.00000 -1.02272 0.00000 1.99988 29 8 H 1S 0.00000 0.00000 -0.47515 0.00000 -0.85088 30 2S 0.00000 0.00000 -1.02272 0.00000 1.99987 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.96120 0.99451 1.01459 1.01482 1.03206 1 1 B 1S 0.00000 0.03743 0.00001 -0.01376 0.00000 2 2S 0.00000 -0.59017 -0.00006 -1.53987 0.00023 3 2PX 0.00000 -0.39258 -0.00002 -0.12941 0.00005 4 2PY 0.00000 0.00008 -0.54991 -0.00011 -0.54774 5 2PZ -0.36831 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.49137 0.00017 3.79700 -0.00059 7 3PX 0.00001 0.70209 0.00003 0.16744 -0.00010 8 3PY 0.00000 -0.00030 1.34099 0.00022 0.94100 9 3PZ 1.13543 0.00000 0.00000 0.00000 0.00001 10 2 H 1S 0.00001 0.65798 -0.68605 0.52414 -0.68507 11 2S -0.00001 -1.17821 1.27995 -1.44280 1.18580 12 3 B 1S 0.00000 -0.03743 -0.00001 -0.01376 0.00000 13 2S 0.00000 0.59010 0.00006 -1.53990 0.00023 14 2PX 0.00000 -0.39257 -0.00002 0.12943 -0.00005 15 2PY 0.00000 -0.00008 0.54989 -0.00011 -0.54776 16 2PZ -0.36831 0.00000 0.00000 0.00000 0.00000 17 3S 0.00001 -1.49121 -0.00017 3.79707 -0.00059 18 3PX 0.00000 0.70209 0.00003 -0.16747 0.00010 19 3PY 0.00000 0.00030 -1.34095 0.00022 0.94106 20 3PZ 1.13543 0.00000 0.00000 0.00000 0.00001 21 4 H 1S 0.00000 0.65782 0.68621 0.52438 0.68485 22 2S 0.00000 -1.17775 -1.28022 -1.44327 -1.18528 23 5 H 1S 0.00001 -0.65796 0.68602 0.52417 -0.68509 24 2S -0.00001 1.17815 -1.27990 -1.44285 1.18586 25 6 H 1S 0.00000 -0.65780 -0.68618 0.52441 0.68488 26 2S 0.00001 1.17769 1.28016 -1.44333 -1.18534 27 7 H 1S 0.98212 0.00000 0.00000 0.10118 0.00001 28 2S -2.28477 -0.00003 0.00000 -1.39546 0.00015 29 8 H 1S -0.98212 0.00000 0.00000 0.10119 -0.00001 30 2S 2.28478 -0.00003 0.00000 -1.39548 0.00019 DENSITY MATRIX. 1 2 3 4 5 1 1 B 1S 2.05573 2 2S -0.04751 0.22460 3 2PX -0.02458 0.02066 0.25971 4 2PY 0.00000 0.00000 0.00000 0.36362 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.14193 6 3S -0.19101 0.19472 0.05882 0.00000 0.00000 7 3PX 0.00665 0.00365 0.04225 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11401 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01680 10 2 H 1S -0.07052 0.11077 0.11376 -0.20671 0.00000 11 2S -0.03307 0.07330 0.12017 -0.19904 0.00000 12 3 B 1S 0.00731 -0.01246 0.04470 0.00000 0.00000 13 2S -0.01246 0.02364 -0.08585 0.00000 0.00000 14 2PX -0.04470 0.08585 -0.20200 0.00000 0.00000 15 2PY 0.00000 0.00000 0.00000 0.00364 0.00000 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.14193 17 3S 0.01966 -0.03258 -0.06589 0.00000 0.00000 18 3PX 0.00971 -0.00161 -0.04158 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.04041 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01680 21 4 H 1S -0.07052 0.11077 0.11375 0.20672 0.00000 22 2S -0.03307 0.07330 0.12015 0.19905 0.00000 23 5 H 1S 0.01073 -0.02319 0.04132 0.01685 0.00000 24 2S 0.01504 -0.02366 0.06800 0.05387 0.00000 25 6 H 1S 0.01073 -0.02319 0.04132 -0.01685 0.00000 26 2S 0.01504 -0.02366 0.06799 -0.05387 0.00000 27 7 H 1S -0.04139 0.07351 -0.12411 0.00000 0.14473 28 2S 0.00413 0.02172 -0.06737 0.00000 0.16140 29 8 H 1S -0.04139 0.07351 -0.12411 0.00000 -0.14473 30 2S 0.00413 0.02172 -0.06738 0.00000 -0.16140 6 7 8 9 10 6 3S 0.19436 7 3PX 0.00566 0.00830 8 3PY 0.00000 0.00000 0.03999 9 3PZ 0.00000 0.00000 0.00000 0.00199 10 2 H 1S 0.11520 0.01846 -0.06277 0.00000 0.21548 11 2S 0.08065 0.02018 -0.05637 0.00000 0.19795 12 3 B 1S 0.01966 -0.00971 0.00000 0.00000 0.01073 13 2S -0.03258 0.00161 0.00000 0.00000 -0.02319 14 2PX 0.06589 -0.04158 0.00000 0.00000 -0.04132 15 2PY 0.00000 0.00000 0.04041 0.00000 0.01685 16 2PZ 0.00000 0.00000 0.00000 0.01680 0.00000 17 3S -0.07705 0.00475 0.00000 0.00000 -0.04117 18 3PX -0.00475 -0.00814 0.00000 0.00000 -0.01758 19 3PY 0.00000 0.00000 0.02494 0.00000 -0.01706 20 3PZ 0.00000 0.00000 0.00000 0.00199 0.00000 21 4 H 1S 0.11520 0.01846 0.06277 0.00000 -0.02152 22 2S 0.08065 0.02018 0.05638 0.00000 -0.03418 23 5 H 1S -0.04117 0.01758 -0.01706 0.00000 -0.01431 24 2S -0.03164 0.01945 -0.00466 0.00000 -0.02464 25 6 H 1S -0.04117 0.01757 0.01706 0.00000 0.02638 26 2S -0.03164 0.01944 0.00467 0.00000 0.05738 27 7 H 1S 0.04111 -0.01850 0.00000 0.01713 -0.01560 28 2S 0.00861 -0.01137 0.00000 0.01911 -0.01723 29 8 H 1S 0.04111 -0.01850 0.00000 -0.01713 -0.01560 30 2S 0.00861 -0.01137 0.00000 -0.01911 -0.01724 11 12 13 14 15 11 2S 0.19167 12 3 B 1S 0.01504 2.05573 13 2S -0.02366 -0.04751 0.22460 14 2PX -0.06800 0.02458 -0.02066 0.25971 15 2PY 0.05387 0.00000 0.00000 0.00000 0.36362 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 3S -0.03164 -0.19101 0.19472 -0.05882 0.00000 18 3PX -0.01945 -0.00665 -0.00365 0.04225 0.00000 19 3PY -0.00466 0.00000 0.00000 0.00000 0.11401 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 4 H 1S -0.03418 0.01073 -0.02319 -0.04132 -0.01685 22 2S -0.04341 0.01504 -0.02366 -0.06799 -0.05387 23 5 H 1S -0.02464 -0.07052 0.11077 -0.11376 -0.20671 24 2S -0.03328 -0.03307 0.07330 -0.12017 -0.19904 25 6 H 1S 0.05738 -0.07052 0.11077 -0.11375 0.20672 26 2S 0.08703 -0.03307 0.07330 -0.12015 0.19905 27 7 H 1S -0.03264 -0.04139 0.07351 0.12411 0.00000 28 2S -0.02360 0.00413 0.02172 0.06738 0.00000 29 8 H 1S -0.03264 -0.04139 0.07351 0.12411 0.00000 30 2S -0.02360 0.00413 0.02172 0.06737 0.00000 16 17 18 19 20 16 2PZ 0.14193 17 3S 0.00000 0.19436 18 3PX 0.00000 -0.00566 0.00830 19 3PY 0.00000 0.00000 0.00000 0.03999 20 3PZ 0.01680 0.00000 0.00000 0.00000 0.00199 21 4 H 1S 0.00000 -0.04117 -0.01757 0.01706 0.00000 22 2S 0.00000 -0.03164 -0.01944 0.00467 0.00000 23 5 H 1S 0.00000 0.11520 -0.01846 -0.06277 0.00000 24 2S 0.00000 0.08064 -0.02018 -0.05637 0.00000 25 6 H 1S 0.00000 0.11520 -0.01846 0.06277 0.00000 26 2S 0.00000 0.08064 -0.02017 0.05638 0.00000 27 7 H 1S 0.14473 0.04111 0.01850 0.00000 0.01713 28 2S 0.16140 0.00861 0.01137 0.00000 0.01911 29 8 H 1S -0.14473 0.04111 0.01850 0.00000 -0.01713 30 2S -0.16140 0.00861 0.01137 0.00000 -0.01911 21 22 23 24 25 21 4 H 1S 0.21548 22 2S 0.19795 0.19167 23 5 H 1S 0.02638 0.05738 0.21548 24 2S 0.05738 0.08703 0.19795 0.19167 25 6 H 1S -0.01431 -0.02465 -0.02152 -0.03418 0.21548 26 2S -0.02465 -0.03329 -0.03418 -0.04341 0.19795 27 7 H 1S -0.01560 -0.03264 -0.01560 -0.03264 -0.01560 28 2S -0.01724 -0.02360 -0.01723 -0.02360 -0.01724 29 8 H 1S -0.01560 -0.03264 -0.01560 -0.03264 -0.01560 30 2S -0.01724 -0.02360 -0.01724 -0.02360 -0.01724 26 27 28 29 30 26 2S 0.19167 27 7 H 1S -0.03264 0.24104 28 2S -0.02360 0.20630 0.20454 29 8 H 1S -0.03264 -0.05414 -0.12286 0.24104 30 2S -0.02360 -0.12286 -0.16253 0.20630 0.20454 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05573 2 2S -0.01059 0.22460 3 2PX 0.00000 0.00000 0.25971 4 2PY 0.00000 0.00000 0.00000 0.36362 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.14193 6 3S -0.03796 0.16508 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02635 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07110 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01048 10 2 H 1S -0.00213 0.03138 0.02250 0.07321 0.00000 11 2S -0.00358 0.03870 0.02125 0.06305 0.00000 12 3 B 1S 0.00000 -0.00014 -0.00122 0.00000 0.00000 13 2S -0.00014 0.00364 0.01961 0.00000 0.00000 14 2PX -0.00122 0.01961 0.05953 0.00000 0.00000 15 2PY 0.00000 0.00000 0.00000 0.00031 0.00000 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.01215 17 3S 0.00098 -0.00975 0.01651 0.00000 0.00000 18 3PX 0.00112 -0.00084 0.01026 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00844 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00351 21 4 H 1S -0.00213 0.03138 0.02249 0.07321 0.00000 22 2S -0.00358 0.03870 0.02125 0.06306 0.00000 23 5 H 1S 0.00000 -0.00009 -0.00035 -0.00006 0.00000 24 2S 0.00009 -0.00162 -0.00574 -0.00200 0.00000 25 6 H 1S 0.00000 -0.00009 -0.00035 -0.00006 0.00000 26 2S 0.00009 -0.00162 -0.00574 -0.00200 0.00000 27 7 H 1S -0.00067 0.01588 0.02753 0.00000 0.03512 28 2S 0.00037 0.01008 0.01598 0.00000 0.04188 29 8 H 1S -0.00067 0.01588 0.02753 0.00000 0.03512 30 2S 0.00037 0.01008 0.01598 0.00000 0.04188 6 7 8 9 10 6 3S 0.19436 7 3PX 0.00000 0.00830 8 3PY 0.00000 0.00000 0.03999 9 3PZ 0.00000 0.00000 0.00000 0.00199 10 2 H 1S 0.03915 0.00414 0.02521 0.00000 0.21548 11 2S 0.05579 0.00609 0.03047 0.00000 0.13031 12 3 B 1S 0.00098 0.00112 0.00000 0.00000 0.00000 13 2S -0.00975 -0.00084 0.00000 0.00000 -0.00009 14 2PX 0.01651 0.01026 0.00000 0.00000 -0.00035 15 2PY 0.00000 0.00000 0.00844 0.00000 -0.00006 16 2PZ 0.00000 0.00000 0.00000 0.00351 0.00000 17 3S -0.03754 -0.00277 0.00000 0.00000 -0.00188 18 3PX -0.00277 0.00174 0.00000 0.00000 -0.00215 19 3PY 0.00000 0.00000 0.01215 0.00000 0.00092 20 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 21 4 H 1S 0.03915 0.00414 0.02522 0.00000 -0.00011 22 2S 0.05579 0.00609 0.03048 0.00000 -0.00300 23 5 H 1S -0.00188 -0.00215 0.00092 0.00000 0.00000 24 2S -0.00580 -0.00634 0.00067 0.00000 -0.00029 25 6 H 1S -0.00188 -0.00215 0.00092 0.00000 0.00000 26 2S -0.00580 -0.00634 0.00067 0.00000 0.00009 27 7 H 1S 0.01229 0.00562 0.00000 0.00569 -0.00009 28 2S 0.00548 0.00485 0.00000 0.00892 -0.00160 29 8 H 1S 0.01229 0.00562 0.00000 0.00569 -0.00009 30 2S 0.00548 0.00485 0.00000 0.00892 -0.00160 11 12 13 14 15 11 2S 0.19167 12 3 B 1S 0.00009 2.05573 13 2S -0.00162 -0.01059 0.22460 14 2PX -0.00574 0.00000 0.00000 0.25971 15 2PY -0.00200 0.00000 0.00000 0.00000 0.36362 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 3S -0.00580 -0.03796 0.16508 0.00000 0.00000 18 3PX -0.00634 0.00000 0.00000 0.02635 0.00000 19 3PY 0.00067 0.00000 0.00000 0.00000 0.07110 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 4 H 1S -0.00300 0.00000 -0.00009 -0.00035 -0.00006 22 2S -0.01258 0.00009 -0.00162 -0.00574 -0.00200 23 5 H 1S -0.00029 -0.00213 0.03138 0.02250 0.07321 24 2S -0.00276 -0.00358 0.03870 0.02125 0.06305 25 6 H 1S 0.00009 -0.00213 0.03138 0.02249 0.07321 26 2S 0.00209 -0.00358 0.03870 0.02125 0.06306 27 7 H 1S -0.00302 -0.00067 0.01588 0.02753 0.00000 28 2S -0.00707 0.00037 0.01008 0.01598 0.00000 29 8 H 1S -0.00302 -0.00067 0.01588 0.02753 0.00000 30 2S -0.00707 0.00037 0.01008 0.01598 0.00000 16 17 18 19 20 16 2PZ 0.14193 17 3S 0.00000 0.19436 18 3PX 0.00000 0.00000 0.00830 19 3PY 0.00000 0.00000 0.00000 0.03999 20 3PZ 0.01048 0.00000 0.00000 0.00000 0.00199 21 4 H 1S 0.00000 -0.00188 -0.00215 0.00092 0.00000 22 2S 0.00000 -0.00580 -0.00634 0.00067 0.00000 23 5 H 1S 0.00000 0.03915 0.00414 0.02521 0.00000 24 2S 0.00000 0.05579 0.00609 0.03047 0.00000 25 6 H 1S 0.00000 0.03915 0.00414 0.02522 0.00000 26 2S 0.00000 0.05579 0.00609 0.03048 0.00000 27 7 H 1S 0.03512 0.01229 0.00562 0.00000 0.00569 28 2S 0.04188 0.00548 0.00485 0.00000 0.00892 29 8 H 1S 0.03512 0.01229 0.00562 0.00000 0.00569 30 2S 0.04188 0.00548 0.00485 0.00000 0.00892 21 22 23 24 25 21 4 H 1S 0.21548 22 2S 0.13031 0.19167 23 5 H 1S 0.00000 0.00009 0.21548 24 2S 0.00009 0.00209 0.13031 0.19167 25 6 H 1S 0.00000 -0.00029 -0.00011 -0.00300 0.21548 26 2S -0.00029 -0.00276 -0.00300 -0.01258 0.13031 27 7 H 1S -0.00009 -0.00302 -0.00009 -0.00302 -0.00009 28 2S -0.00160 -0.00707 -0.00160 -0.00707 -0.00160 29 8 H 1S -0.00009 -0.00302 -0.00009 -0.00302 -0.00009 30 2S -0.00160 -0.00707 -0.00160 -0.00707 -0.00160 26 27 28 29 30 26 2S 0.19167 27 7 H 1S -0.00302 0.24104 28 2S -0.00707 0.13581 0.20454 29 8 H 1S -0.00302 -0.00048 -0.01363 0.24104 30 2S -0.00707 -0.01363 -0.05439 0.13581 0.20454 Gross orbital populations: 1 1 1 B 1S 1.99610 2 2S 0.58026 3 2PX 0.55308 4 2PY 0.71188 5 2PZ 0.32206 6 3S 0.49897 7 3PX 0.06857 8 3PY 0.24623 9 3PZ 0.04617 10 2 H 1S 0.52894 11 2S 0.47640 12 3 B 1S 1.99610 13 2S 0.58026 14 2PX 0.55308 15 2PY 0.71188 16 2PZ 0.32206 17 3S 0.49897 18 3PX 0.06857 19 3PY 0.24623 20 3PZ 0.04617 21 4 H 1S 0.52894 22 2S 0.47640 23 5 H 1S 0.52895 24 2S 0.47640 25 6 H 1S 0.52895 26 2S 0.47640 27 7 H 1S 0.55321 28 2S 0.41278 29 8 H 1S 0.55321 30 2S 0.41278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.739167 0.405230 0.144355 0.405232 -0.024355 -0.024355 2 H 0.405230 0.667767 -0.024355 -0.018686 -0.003331 0.002271 3 B 0.144355 -0.024355 3.739167 -0.024355 0.405230 0.405232 4 H 0.405232 -0.018686 -0.024355 0.667767 0.002271 -0.003333 5 H -0.024355 -0.003331 0.405230 0.002271 0.667767 -0.018686 6 H -0.024355 0.002271 0.405232 -0.003333 -0.018686 0.667766 7 H 0.189023 -0.011776 0.189023 -0.011777 -0.011776 -0.011777 8 H 0.189023 -0.011776 0.189023 -0.011777 -0.011776 -0.011777 7 8 1 B 0.189023 0.189023 2 H -0.011776 -0.011776 3 B 0.189023 0.189023 4 H -0.011777 -0.011777 5 H -0.011776 -0.011776 6 H -0.011777 -0.011777 7 H 0.717194 -0.082139 8 H -0.082139 0.717194 Mulliken atomic charges: 1 1 B -0.023320 2 H -0.005343 3 B -0.023321 4 H -0.005342 5 H -0.005343 6 H -0.005342 7 H 0.034005 8 H 0.034005 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B -0.034005 2 H 0.000000 3 B 0.034005 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 B 0.465191 2 H -0.141472 3 B 0.465189 4 H -0.141476 5 H -0.141472 6 H -0.141476 7 H -0.182242 8 H -0.182242 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.182243 2 H 0.000000 3 B -0.182243 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 119.3571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5521 YY= -17.5786 ZZ= -14.9277 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5326 YY= -0.5591 ZZ= 2.0918 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.6667 YYYY= -44.4529 ZZZZ= -25.0299 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.3847 XXZZ= -23.7169 YYZZ= -12.0811 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.195257240489D+01 E-N=-1.849770742136D+02 KE= 5.296247383963D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -6.76665 10.84631 2 (A)--O -6.76642 10.84394 3 (A)--O -0.67402 0.90034 4 (A)--O -0.46220 0.92772 5 (A)--O -0.42646 0.69488 6 (A)--O -0.39045 0.68179 7 (A)--O -0.37585 0.79739 8 (A)--O -0.33146 0.78886 9 (A)--V -0.03462 0.81767 10 (A)--V 0.07681 0.72102 11 (A)--V 0.14310 0.71056 12 (A)--V 0.14365 1.29987 13 (A)--V 0.17833 0.96263 14 (A)--V 0.20266 0.73501 15 (A)--V 0.20938 0.69235 16 (A)--V 0.27479 1.02726 17 (A)--V 0.37089 1.27332 18 (A)--V 0.37555 1.45237 19 (A)--V 0.38076 1.22272 20 (A)--V 0.43585 1.69401 21 (A)--V 0.46070 1.57379 22 (A)--V 0.66359 1.33382 23 (A)--V 0.70562 1.54869 24 (A)--V 0.74086 1.64196 25 (A)--V 0.90512 2.21276 26 (A)--V 0.96120 2.28356 27 (A)--V 0.99451 2.43949 28 (A)--V 1.01459 2.53280 29 (A)--V 1.01482 2.31085 30 (A)--V 1.03206 2.46303 Total kinetic energy from orbitals= 5.296247383963D+01 Exact polarizability: 36.345 0.000 26.147 0.000 0.000 20.787 Approx polarizability: 46.442 0.000 32.207 0.000 0.000 28.556 ******************************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: B2H6 Optimisation Storage needed: 2930 in NPA, 3763 in NBO ( 6291234 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99902 -6.67485 2 B 1 S Val( 2S) 0.85928 -0.06647 3 B 1 S Ryd( 3S) 0.00021 0.73805 4 B 1 px Val( 2p) 0.77122 0.00987 5 B 1 px Ryd( 3p) 0.00123 0.38418 6 B 1 py Val( 2p) 1.05724 0.04548 7 B 1 py Ryd( 3p) 0.00172 0.53349 8 B 1 pz Val( 2p) 0.49059 -0.00216 9 B 1 pz Ryd( 3p) 0.00050 0.39578 10 H 2 S Val( 1S) 0.97688 0.01463 11 H 2 S Ryd( 2S) 0.00059 0.72642 12 B 3 S Cor( 1S) 1.99902 -6.67485 13 B 3 S Val( 2S) 0.85928 -0.06647 14 B 3 S Ryd( 3S) 0.00021 0.73805 15 B 3 px Val( 2p) 0.77122 0.00987 16 B 3 px Ryd( 3p) 0.00123 0.38418 17 B 3 py Val( 2p) 1.05724 0.04548 18 B 3 py Ryd( 3p) 0.00172 0.53349 19 B 3 pz Val( 2p) 0.49059 -0.00216 20 B 3 pz Ryd( 3p) 0.00050 0.39578 21 H 4 S Val( 1S) 0.97688 0.01463 22 H 4 S Ryd( 2S) 0.00059 0.72642 23 H 5 S Val( 1S) 0.97688 0.01463 24 H 5 S Ryd( 2S) 0.00059 0.72642 25 H 6 S Val( 1S) 0.97688 0.01463 26 H 6 S Ryd( 2S) 0.00059 0.72642 27 H 7 S Val( 1S) 0.86254 -0.02236 28 H 7 S Ryd( 2S) 0.00149 0.70526 29 H 8 S Val( 1S) 0.86254 -0.02236 30 H 8 S Ryd( 2S) 0.00149 0.70526 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.18101 1.99902 3.17833 0.00366 5.18101 H 2 0.02252 0.00000 0.97688 0.00059 0.97748 B 3 -0.18101 1.99902 3.17833 0.00366 5.18101 H 4 0.02252 0.00000 0.97688 0.00059 0.97748 H 5 0.02252 0.00000 0.97688 0.00059 0.97748 H 6 0.02252 0.00000 0.97688 0.00059 0.97748 H 7 0.13597 0.00000 0.86254 0.00149 0.86403 H 8 0.13597 0.00000 0.86254 0.00149 0.86403 ======================================================================= * Total * 0.00000 3.99803 11.98928 0.01269 16.00000 Natural Population -------------------------------------------------------- Core 3.99803 ( 99.9508% of 4) Valence 11.98928 ( 99.9107% of 12) Natural Minimal Basis 15.98731 ( 99.9207% of 16) Natural Rydberg Basis 0.01269 ( 0.0793% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.86)2p( 2.32) H 2 1S( 0.98) B 3 [core]2S( 0.86)2p( 2.32) H 4 1S( 0.98) H 5 1S( 0.98) H 6 1S( 0.98) H 7 1S( 0.86) H 8 1S( 0.86) 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 13.69155 2.30845 2 4 0 2 2 4 0.68 2(2) 1.90 13.69155 2.30845 2 4 0 2 2 4 0.68 3(1) 1.80 13.69155 2.30845 2 4 0 2 2 4 0.68 4(2) 1.80 13.69155 2.30845 2 4 0 2 2 4 0.68 5(1) 1.70 13.69155 2.30845 2 4 0 2 2 4 0.68 6(2) 1.70 13.69155 2.30845 2 4 0 2 2 4 0.68 7(1) 1.60 13.69155 2.30845 2 4 0 2 2 4 0.68 8(2) 1.60 13.69155 2.30845 2 4 0 2 2 4 0.68 9(1) 1.50 13.69155 2.30845 2 4 0 2 2 4 0.68 10(2) 1.50 13.69155 2.30845 2 4 0 2 2 4 0.68 11(1) 1.90 13.69155 2.30845 2 4 0 2 2 4 0.68 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99803 ( 99.951% of 4) Valence Lewis 9.69352 ( 80.779% of 12) ================== ============================ Total Lewis 13.69155 ( 85.572% of 16) ----------------------------------------------------- Valence non-Lewis 2.29979 ( 14.374% of 16) Rydberg non-Lewis 0.00866 ( 0.054% of 16) ================== ============================ Total non-Lewis 2.30845 ( 14.428% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99211) BD ( 1) B 1 - H 2 ( 51.08%) 0.7147* B 1 s( 31.90%)p 2.13( 68.10%) -0.0002 0.5648 -0.0049 0.4251 0.0160 -0.7068 0.0213 0.0000 0.0000 ( 48.92%) 0.6994* H 2 s(100.00%) 1.0000 0.0008 2. (1.99211) BD ( 1) B 1 - H 4 ( 51.08%) 0.7147* B 1 s( 31.90%)p 2.13( 68.10%) -0.0002 0.5648 -0.0049 0.4251 0.0161 0.7068 -0.0213 0.0000 0.0000 ( 48.92%) 0.6994* H 4 s(100.00%) 1.0000 0.0008 3. (1.99211) BD ( 1) B 3 - H 5 ( 51.08%) 0.7147* B 3 s( 31.90%)p 2.13( 68.10%) -0.0002 0.5648 -0.0049 -0.4251 -0.0160 -0.7068 0.0213 0.0000 0.0000 ( 48.92%) 0.6994* H 5 s(100.00%) 1.0000 0.0008 4. (1.99211) BD ( 1) B 3 - H 6 ( 51.08%) 0.7147* B 3 s( 31.90%)p 2.13( 68.10%) -0.0002 0.5648 -0.0049 -0.4251 -0.0161 0.7068 -0.0213 0.0000 0.0000 ( 48.92%) 0.6994* H 6 s(100.00%) 1.0000 0.0008 5. (1.99902) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99902) CR ( 1) B 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.64943) LP*( 1) B 1 s( 36.19%)p 1.76( 63.81%) 0.0000 0.6014 0.0139 -0.7988 -0.0027 0.0000 0.0000 0.0000 0.0000 8. (0.49109) LP*( 2) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0320 9. (0.64943) LP*( 1) B 3 s( 36.19%)p 1.76( 63.81%) 0.0000 0.6014 0.0139 0.7988 0.0027 0.0000 0.0000 0.0000 0.0000 10. (0.49109) LP*( 2) B 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0320 11. (0.86254) LP ( 1) H 7 s(100.00%) 1.0000 0.0000 12. (0.86254) LP ( 1) H 8 s(100.00%) 1.0000 0.0000 13. (0.00087) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -0.0004 0.0301 0.9995 0.0000 0.0000 14. (0.00077) RY*( 2) B 1 s( 3.31%)p29.26( 96.69%) 0.0000 0.0157 0.1811 0.0183 -0.9832 0.0000 -0.0004 0.0000 0.0000 15. (0.00001) RY*( 3) B 1 s( 96.70%)p 0.03( 3.30%) 16. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 17. (0.00060) RY*( 1) H 2 s(100.00%) -0.0008 1.0000 18. (0.00087) RY*( 1) B 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0004 0.0301 0.9995 0.0000 0.0000 19. (0.00077) RY*( 2) B 3 s( 3.31%)p29.26( 96.69%) 0.0000 0.0157 0.1811 -0.0183 0.9832 0.0000 -0.0004 0.0000 0.0000 20. (0.00001) RY*( 3) B 3 s( 96.70%)p 0.03( 3.30%) 21. (0.00000) RY*( 4) B 3 s( 0.00%)p 1.00(100.00%) 22. (0.00060) RY*( 1) H 4 s(100.00%) -0.0008 1.0000 23. (0.00060) RY*( 1) H 5 s(100.00%) -0.0008 1.0000 24. (0.00060) RY*( 1) H 6 s(100.00%) -0.0008 1.0000 25. (0.00149) RY*( 1) H 7 s(100.00%) 0.0000 1.0000 26. (0.00149) RY*( 1) H 8 s(100.00%) 0.0000 1.0000 27. (0.00468) BD*( 1) B 1 - H 2 ( 48.92%) 0.6994* B 1 s( 31.90%)p 2.13( 68.10%) 0.0002 -0.5648 0.0049 -0.4251 -0.0160 0.7068 -0.0213 0.0000 0.0000 ( 51.08%) -0.7147* H 2 s(100.00%) -1.0000 -0.0008 28. (0.00468) BD*( 1) B 1 - H 4 ( 48.92%) 0.6994* B 1 s( 31.90%)p 2.13( 68.10%) 0.0002 -0.5648 0.0049 -0.4251 -0.0161 -0.7068 0.0213 0.0000 0.0000 ( 51.08%) -0.7147* H 4 s(100.00%) -1.0000 -0.0008 29. (0.00468) BD*( 1) B 3 - H 5 ( 48.92%) 0.6994* B 3 s( 31.90%)p 2.13( 68.10%) 0.0002 -0.5648 0.0049 0.4251 0.0160 0.7068 -0.0213 0.0000 0.0000 ( 51.08%) -0.7147* H 5 s(100.00%) -1.0000 -0.0008 30. (0.00468) BD*( 1) B 3 - H 6 ( 48.92%) 0.6994* B 3 s( 31.90%)p 2.13( 68.10%) 0.0002 -0.5648 0.0049 0.4251 0.0161 -0.7068 0.0213 0.0000 0.0000 ( 51.08%) -0.7147* H 6 s(100.00%) -1.0000 -0.0008 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 ======================================================================================== 1. BD ( 1) B 1 - H 2 90.0 299.2 90.0 302.8 3.6 -- -- -- 2. BD ( 1) B 1 - H 4 90.0 60.8 90.0 57.2 3.6 -- -- -- 3. BD ( 1) B 3 - H 5 90.0 240.8 90.0 237.2 3.6 -- -- -- 4. BD ( 1) B 3 - H 6 90.0 119.2 90.0 122.8 3.6 -- -- -- 7. LP*( 1) B 1 -- -- 90.0 180.0 -- -- -- -- 8. LP*( 2) B 1 -- -- 0.0 0.0 -- -- -- -- 9. LP*( 1) B 3 -- -- 90.0 0.0 -- -- -- -- 10. LP*( 2) B 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 / 7. LP*( 1) B 1 5.19 0.41 0.050 2. BD ( 1) B 1 - H 4 / 7. LP*( 1) B 1 5.19 0.41 0.050 5. CR ( 1) B 1 / 7. LP*( 1) B 1 9.19 6.66 0.269 5. CR ( 1) B 1 / 17. RY*( 1) H 2 0.73 7.40 0.066 5. CR ( 1) B 1 / 22. RY*( 1) H 4 0.73 7.40 0.066 7. LP*( 1) B 1 / 14. RY*( 2) B 1 11.19 0.42 0.108 7. LP*( 1) B 1 / 15. RY*( 3) B 1 1.77 0.73 0.057 8. LP*( 2) B 1 / 16. RY*( 4) B 1 9.54 0.38 0.109 from unit 1 to unit 2 1. BD ( 1) B 1 - H 2 / 9. LP*( 1) B 3 1.80 0.41 0.029 1. BD ( 1) B 1 - H 2 / 18. RY*( 1) B 3 0.32 0.96 0.016 1. BD ( 1) B 1 - H 2 / 19. RY*( 2) B 3 0.41 0.83 0.017 1. BD ( 1) B 1 - H 2 / 24. RY*( 1) H 6 0.06 1.15 0.008 1. BD ( 1) B 1 - H 2 / 29. BD*( 1) B 3 - H 5 0.15 0.87 0.010 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 3 - H 6 1.72 0.87 0.035 2. BD ( 1) B 1 - H 4 / 9. LP*( 1) B 3 1.80 0.41 0.029 2. BD ( 1) B 1 - H 4 / 18. RY*( 1) B 3 0.32 0.96 0.016 2. BD ( 1) B 1 - H 4 / 19. RY*( 2) B 3 0.42 0.83 0.017 2. BD ( 1) B 1 - H 4 / 23. RY*( 1) H 5 0.06 1.15 0.008 2. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 3 - H 5 1.72 0.87 0.035 2. BD ( 1) B 1 - H 4 / 30. BD*( 1) B 3 - H 6 0.15 0.87 0.010 5. CR ( 1) B 1 / 9. LP*( 1) B 3 8.07 6.66 0.252 5. CR ( 1) B 1 / 19. RY*( 2) B 3 1.23 7.08 0.083 5. CR ( 1) B 1 / 29. BD*( 1) B 3 - H 5 0.16 7.12 0.030 5. CR ( 1) B 1 / 30. BD*( 1) B 3 - H 6 0.15 7.12 0.030 7. LP*( 1) B 1 / 19. RY*( 2) B 3 3.73 0.42 0.062 7. LP*( 1) B 1 / 20. RY*( 3) B 3 0.81 0.73 0.038 7. LP*( 1) B 1 / 23. RY*( 1) H 5 0.11 0.75 0.014 7. LP*( 1) B 1 / 24. RY*( 1) H 6 0.11 0.75 0.014 7. LP*( 1) B 1 / 29. BD*( 1) B 3 - H 5 2.02 0.47 0.048 7. LP*( 1) B 1 / 30. BD*( 1) B 3 - H 6 2.02 0.47 0.048 8. LP*( 2) B 1 / 21. RY*( 4) B 3 0.09 0.38 0.011 from unit 1 to unit 3 1. BD ( 1) B 1 - H 2 / 11. LP ( 1) H 7 4.42 0.40 0.050 2. BD ( 1) B 1 - H 4 / 11. LP ( 1) H 7 4.42 0.40 0.050 5. CR ( 1) B 1 / 11. LP ( 1) H 7 4.24 6.65 0.199 5. CR ( 1) B 1 / 25. RY*( 1) H 7 0.65 7.38 0.062 7. LP*( 1) B 1 / 25. RY*( 1) H 7 6.37 0.73 0.106 8. LP*( 2) B 1 / 25. RY*( 1) H 7 4.17 0.70 0.097 from unit 1 to unit 4 1. BD ( 1) B 1 - H 2 / 12. LP ( 1) H 8 4.42 0.40 0.050 2. BD ( 1) B 1 - H 4 / 12. LP ( 1) H 8 4.42 0.40 0.050 5. CR ( 1) B 1 / 12. LP ( 1) H 8 4.24 6.65 0.199 5. CR ( 1) B 1 / 26. RY*( 1) H 8 0.65 7.38 0.062 7. LP*( 1) B 1 / 26. RY*( 1) H 8 6.37 0.73 0.106 8. LP*( 2) B 1 / 26. RY*( 1) H 8 4.17 0.70 0.097 from unit 2 to unit 1 3. BD ( 1) B 3 - H 5 / 7. LP*( 1) B 1 1.80 0.41 0.029 3. BD ( 1) B 3 - H 5 / 13. RY*( 1) B 1 0.32 0.96 0.016 3. BD ( 1) B 3 - H 5 / 14. RY*( 2) B 1 0.41 0.83 0.017 3. BD ( 1) B 3 - H 5 / 22. RY*( 1) H 4 0.06 1.15 0.008 3. BD ( 1) B 3 - H 5 / 27. BD*( 1) B 1 - H 2 0.15 0.87 0.010 3. BD ( 1) B 3 - H 5 / 28. BD*( 1) B 1 - H 4 1.72 0.87 0.035 4. BD ( 1) B 3 - H 6 / 7. LP*( 1) B 1 1.80 0.41 0.029 4. BD ( 1) B 3 - H 6 / 13. RY*( 1) B 1 0.32 0.96 0.016 4. BD ( 1) B 3 - H 6 / 14. RY*( 2) B 1 0.42 0.83 0.017 4. BD ( 1) B 3 - H 6 / 17. RY*( 1) H 2 0.06 1.15 0.008 4. BD ( 1) B 3 - H 6 / 27. BD*( 1) B 1 - H 2 1.72 0.87 0.035 4. BD ( 1) B 3 - H 6 / 28. BD*( 1) B 1 - H 4 0.15 0.87 0.010 6. CR ( 1) B 3 / 7. LP*( 1) B 1 8.07 6.66 0.252 6. CR ( 1) B 3 / 14. RY*( 2) B 1 1.23 7.08 0.083 6. CR ( 1) B 3 / 27. BD*( 1) B 1 - H 2 0.16 7.12 0.030 6. CR ( 1) B 3 / 28. BD*( 1) B 1 - H 4 0.15 7.12 0.030 9. LP*( 1) B 3 / 14. RY*( 2) B 1 3.73 0.42 0.062 9. LP*( 1) B 3 / 15. RY*( 3) B 1 0.81 0.73 0.038 9. LP*( 1) B 3 / 17. RY*( 1) H 2 0.11 0.75 0.014 9. LP*( 1) B 3 / 22. RY*( 1) H 4 0.11 0.75 0.014 9. LP*( 1) B 3 / 27. BD*( 1) B 1 - H 2 2.02 0.47 0.048 9. LP*( 1) B 3 / 28. BD*( 1) B 1 - H 4 2.02 0.47 0.048 10. LP*( 2) B 3 / 16. RY*( 4) B 1 0.09 0.38 0.011 within unit 2 3. BD ( 1) B 3 - H 5 / 9. LP*( 1) B 3 5.19 0.41 0.050 4. BD ( 1) B 3 - H 6 / 9. LP*( 1) B 3 5.19 0.41 0.050 6. CR ( 1) B 3 / 9. LP*( 1) B 3 9.19 6.66 0.269 6. CR ( 1) B 3 / 23. RY*( 1) H 5 0.73 7.40 0.066 6. CR ( 1) B 3 / 24. RY*( 1) H 6 0.73 7.40 0.066 9. LP*( 1) B 3 / 19. RY*( 2) B 3 11.19 0.42 0.108 9. LP*( 1) B 3 / 20. RY*( 3) B 3 1.77 0.73 0.057 10. LP*( 2) B 3 / 21. RY*( 4) B 3 9.54 0.38 0.109 from unit 2 to unit 3 3. BD ( 1) B 3 - H 5 / 11. LP ( 1) H 7 4.42 0.40 0.050 4. BD ( 1) B 3 - H 6 / 11. LP ( 1) H 7 4.42 0.40 0.050 6. CR ( 1) B 3 / 11. LP ( 1) H 7 4.24 6.65 0.199 6. CR ( 1) B 3 / 25. RY*( 1) H 7 0.65 7.38 0.062 9. LP*( 1) B 3 / 25. RY*( 1) H 7 6.37 0.73 0.106 10. LP*( 2) B 3 / 25. RY*( 1) H 7 4.17 0.70 0.097 from unit 2 to unit 4 3. BD ( 1) B 3 - H 5 / 12. LP ( 1) H 8 4.42 0.40 0.050 4. BD ( 1) B 3 - H 6 / 12. LP ( 1) H 8 4.42 0.40 0.050 6. CR ( 1) B 3 / 12. LP ( 1) H 8 4.24 6.65 0.199 6. CR ( 1) B 3 / 26. RY*( 1) H 8 0.65 7.38 0.062 9. LP*( 1) B 3 / 26. RY*( 1) H 8 6.37 0.73 0.106 10. LP*( 2) B 3 / 26. RY*( 1) H 8 4.17 0.70 0.097 from unit 3 to unit 1 11. LP ( 1) H 7 / 8. LP*( 2) B 1 1512.88 0.03 0.218 11. LP ( 1) H 7 / 14. RY*( 2) B 1 0.70 0.43 0.023 11. LP ( 1) H 7 / 16. RY*( 4) B 1 3.20 0.41 0.049 11. LP ( 1) H 7 / 27. BD*( 1) B 1 - H 2 0.73 0.47 0.025 11. LP ( 1) H 7 / 28. BD*( 1) B 1 - H 4 0.73 0.47 0.025 from unit 3 to unit 2 11. LP ( 1) H 7 / 10. LP*( 2) B 3 1512.86 0.03 0.218 11. LP ( 1) H 7 / 19. RY*( 2) B 3 0.70 0.43 0.023 11. LP ( 1) H 7 / 21. RY*( 4) B 3 3.20 0.41 0.049 11. LP ( 1) H 7 / 29. BD*( 1) B 3 - H 5 0.73 0.47 0.025 11. LP ( 1) H 7 / 30. BD*( 1) B 3 - H 6 0.73 0.47 0.025 within unit 3 11. LP ( 1) H 7 / 25. RY*( 1) H 7 43.31 0.73 0.241 from unit 3 to unit 4 11. LP ( 1) H 7 / 26. RY*( 1) H 8 0.21 0.73 0.017 from unit 4 to unit 1 12. LP ( 1) H 8 / 8. LP*( 2) B 1 1512.90 0.03 0.218 12. LP ( 1) H 8 / 14. RY*( 2) B 1 0.70 0.43 0.023 12. LP ( 1) H 8 / 16. RY*( 4) B 1 3.20 0.41 0.049 12. LP ( 1) H 8 / 27. BD*( 1) B 1 - H 2 0.73 0.47 0.025 12. LP ( 1) H 8 / 28. BD*( 1) B 1 - H 4 0.73 0.47 0.025 from unit 4 to unit 2 12. LP ( 1) H 8 / 10. LP*( 2) B 3 1512.90 0.03 0.218 12. LP ( 1) H 8 / 19. RY*( 2) B 3 0.70 0.43 0.023 12. LP ( 1) H 8 / 21. RY*( 4) B 3 3.20 0.41 0.049 12. LP ( 1) H 8 / 29. BD*( 1) B 3 - H 5 0.73 0.47 0.025 12. LP ( 1) H 8 / 30. BD*( 1) B 3 - H 6 0.73 0.47 0.025 from unit 4 to unit 3 12. LP ( 1) H 8 / 25. RY*( 1) H 7 0.21 0.73 0.017 within unit 4 12. LP ( 1) H 8 / 26. RY*( 1) H 8 43.31 0.73 0.241 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2B) 1. BD ( 1) B 1 - H 2 1.99211 -0.42706 12(r),11(r),7(g),9(r),30(r) 19(r),18(r),29(r),24(r) 2. BD ( 1) B 1 - H 4 1.99211 -0.42706 11(r),12(r),7(g),9(r),29(r) 19(r),18(r),30(r),23(r) 5. CR ( 1) B 1 1.99902 -6.67507 7(g),9(r),11(r),12(r),19(r) 17(v),22(v),25(r),26(r) 29(r),30(r) 7. LP*( 1) B 1 0.64943 -0.01997 9(r),12(r),11(r),14(g),25(r) 26(r),19(r),29(r),30(r) 15(g),20(r),23(r),24(r) 8. LP*( 2) B 1 0.49109 0.00442 10(r),12(r),11(r),16(g) 25(r),26(r),21(r) 13. RY*( 1) B 1 0.00087 0.53609 14. RY*( 2) B 1 0.00077 0.40462 15. RY*( 3) B 1 0.00001 0.71329 16. RY*( 4) B 1 0.00000 0.38920 17. RY*( 1) H 2 0.00060 0.72599 22. RY*( 1) H 4 0.00060 0.72599 27. BD*( 1) B 1 - H 2 0.00468 0.44751 28. BD*( 1) B 1 - H 4 0.00468 0.44751 ------------------------------- Total Lewis 5.98323 ( 83.8461%) Valence non-Lewis 1.14989 ( 16.1141%) Rydberg non-Lewis 0.00284 ( 0.0398%) ------------------------------- Total unit 1 7.13596 (100.0000%) Charge unit 1 -0.13596 Molecular unit 2 (H2B) 3. BD ( 1) B 3 - H 5 1.99211 -0.42706 12(r),11(r),9(g),7(r),28(r) 14(r),13(r),27(r),22(r) 4. BD ( 1) B 3 - H 6 1.99211 -0.42706 11(r),12(r),9(g),7(r),27(r) 14(r),13(r),28(r),17(r) 6. CR ( 1) B 3 1.99902 -6.67507 9(g),7(r),11(r),12(r),14(r) 23(v),24(v),25(r),26(r) 27(r),28(r) 9. LP*( 1) B 3 0.64943 -0.01997 7(r),12(r),11(r),19(g),25(r) 26(r),14(r),27(r),28(r) 20(g),15(r),17(r),22(r) 10. LP*( 2) B 3 0.49109 0.00442 8(r),12(r),11(r),21(g),25(r) 26(r),16(r) 18. RY*( 1) B 3 0.00087 0.53609 19. RY*( 2) B 3 0.00077 0.40462 20. RY*( 3) B 3 0.00001 0.71329 21. RY*( 4) B 3 0.00000 0.38920 23. RY*( 1) H 5 0.00060 0.72599 24. RY*( 1) H 6 0.00060 0.72599 29. BD*( 1) B 3 - H 5 0.00468 0.44751 30. BD*( 1) B 3 - H 6 0.00468 0.44751 ------------------------------- Total Lewis 5.98323 ( 83.8461%) Valence non-Lewis 1.14989 ( 16.1141%) Rydberg non-Lewis 0.00284 ( 0.0398%) ------------------------------- Total unit 2 7.13597 (100.0000%) Charge unit 2 -0.13597 Molecular unit 3 (H) 11. LP ( 1) H 7 0.86254 -0.02236 12(r),9(r),7(r),8(r),10(r) 25(g),16(r),21(r),28(r) 30(r),27(r),29(r),14(r) 19(r),26(r) 25. RY*( 1) H 7 0.00149 0.70526 ------------------------------- Total Lewis 0.86254 ( 99.8275%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00149 ( 0.1725%) ------------------------------- Total unit 3 0.86403 (100.0000%) Charge unit 3 0.13597 Molecular unit 4 (H) 12. LP ( 1) H 8 0.86254 -0.02236 11(r),7(r),9(r),8(r),10(r) 26(g),16(r),21(r),27(r) 28(r),29(r),30(r),14(r) 19(r),25(r) 26. RY*( 1) H 8 0.00149 0.70526 ------------------------------- Total Lewis 0.86254 ( 99.8275%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00149 ( 0.1725%) ------------------------------- Total unit 4 0.86403 (100.0000%) Charge unit 4 0.13597 Full mass-weighted force constant matrix: Low frequencies --- -10.2820 -0.0009 -0.0009 -0.0006 18.5188 27.3613 Low frequencies --- 388.6869 792.9340 863.0953 Diagonal vibrational polarizability: 6.7087075 2.6115056 0.5194413 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 A A A Frequencies -- 388.6869 792.9340 863.0953 Red. masses -- 1.0082 4.7837 1.0078 Frc consts -- 0.0897 1.7721 0.4423 IR Inten -- 10.6914 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.00 2 1 0.34 0.19 0.00 0.38 -0.04 0.00 0.00 0.00 0.50 3 5 0.00 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 0.00 4 1 -0.34 0.19 0.00 0.38 0.04 0.00 0.00 0.00 -0.50 5 1 -0.34 0.19 0.00 -0.38 -0.04 0.00 0.00 0.00 -0.50 6 1 0.34 0.19 0.00 -0.38 0.04 0.00 0.00 0.00 0.50 7 1 0.00 -0.43 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 8 1 0.00 -0.43 0.00 0.00 0.00 0.14 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 881.1282 956.7975 992.0480 Red. masses -- 1.4978 1.4001 1.1049 Frc consts -- 0.6852 0.7552 0.6407 IR Inten -- 0.0000 0.0000 1.4764 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.14 0.00 0.00 0.07 0.00 2 1 0.00 0.00 -0.48 -0.47 -0.13 0.00 -0.29 -0.11 0.00 3 5 0.00 0.00 -0.16 0.00 -0.14 0.00 0.00 0.07 0.00 4 1 0.00 0.00 -0.48 0.47 -0.13 0.00 0.29 -0.11 0.00 5 1 0.00 0.00 0.48 -0.47 0.13 0.00 0.29 -0.11 0.00 6 1 0.00 0.00 0.48 0.47 0.13 0.00 -0.29 -0.11 0.00 7 1 0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.55 0.00 8 1 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.55 0.00 7 8 9 A A A Frequencies -- 1007.0514 1061.9307 1209.1941 Red. masses -- 1.1150 1.0078 1.0817 Frc consts -- 0.6662 0.6696 0.9318 IR Inten -- 13.6195 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.07 0.00 0.00 0.00 -0.06 0.00 0.00 2 1 0.00 0.00 -0.48 0.00 0.00 0.28 0.42 0.27 0.00 3 5 0.00 0.00 0.07 0.00 0.00 0.00 0.06 0.00 0.00 4 1 0.00 0.00 -0.48 0.00 0.00 -0.28 0.42 -0.27 0.00 5 1 0.00 0.00 -0.48 0.00 0.00 0.28 -0.42 0.27 0.00 6 1 0.00 0.00 -0.48 0.00 0.00 -0.28 -0.42 -0.27 0.00 7 1 0.00 0.00 0.17 0.00 -0.59 0.00 0.00 0.00 0.06 8 1 0.00 0.00 0.17 0.00 0.59 0.00 0.00 0.00 -0.06 10 11 12 A A A Frequencies -- 1210.7906 1696.3909 1830.1536 Red. masses -- 1.1307 1.0616 1.0245 Frc consts -- 0.9767 1.8000 2.0217 IR Inten -- 81.2423 499.9436 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.08 0.00 0.00 0.05 0.00 0.00 0.00 0.00 -0.03 2 1 -0.42 -0.27 0.00 0.07 0.01 0.00 0.00 0.00 -0.13 3 5 0.08 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.03 4 1 -0.42 0.27 0.00 0.07 -0.01 0.00 0.00 0.00 -0.13 5 1 -0.42 0.27 0.00 0.07 -0.01 0.00 0.00 0.00 0.13 6 1 -0.42 -0.27 0.00 0.07 0.01 0.00 0.00 0.00 0.13 7 1 -0.02 0.00 0.00 -0.70 0.00 0.00 -0.68 0.00 0.00 8 1 -0.02 0.00 0.00 -0.70 0.00 0.00 0.68 0.00 0.00 13 14 15 A A A Frequencies -- 1960.1172 2174.3449 2642.7872 Red. masses -- 1.1193 1.0153 1.0459 Frc consts -- 2.5338 2.8282 4.3038 IR Inten -- 22.5631 0.0000 140.7037 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.07 0.02 0.00 0.00 -0.04 0.00 0.00 2 1 0.00 0.00 -0.06 0.00 -0.05 0.00 0.24 -0.44 0.00 3 5 0.00 0.00 0.07 -0.02 0.00 0.00 -0.04 0.00 0.00 4 1 0.00 0.00 -0.06 0.00 0.05 0.00 0.24 0.44 0.00 5 1 0.00 0.00 -0.06 0.00 -0.05 0.00 0.24 0.44 0.00 6 1 0.00 0.00 -0.06 0.00 0.05 0.00 0.24 -0.44 0.00 7 1 0.00 0.00 -0.70 0.00 0.00 0.70 0.00 0.00 0.00 8 1 0.00 0.00 -0.70 0.00 0.00 -0.70 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 2656.7592 2739.6428 2754.0255 Red. masses -- 1.0536 1.1298 1.1292 Frc consts -- 4.3817 4.9964 5.0462 IR Inten -- 0.0000 0.0000 187.9024 Atom AN X Y Z X Y Z X Y Z 1 5 0.05 0.00 0.00 0.00 0.08 0.00 0.00 0.08 0.00 2 1 -0.24 0.43 0.00 0.25 -0.43 0.00 0.25 -0.43 0.00 3 5 -0.05 0.00 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 4 1 -0.24 -0.43 0.00 -0.25 -0.43 0.00 -0.25 -0.43 0.00 5 1 0.24 0.43 0.00 0.25 0.43 0.00 -0.25 -0.43 0.00 6 1 0.24 -0.43 0.00 -0.25 0.43 0.00 0.25 -0.43 0.00 7 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.01 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 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 28.06556 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 22.32354 100.42292 109.06610 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.87993 0.86249 0.79414 Rotational constants (GHZ): 80.84475 17.97141 16.54722 Zero-point vibrational energy 166387.9 (Joules/Mol) 39.76765 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 559.23 1140.85 1241.80 1267.75 1376.62 (Kelvin) 1427.33 1448.92 1527.88 1739.76 1742.06 2440.73 2633.18 2820.17 3128.39 3802.38 3822.48 3941.73 3962.42 Zero-point correction= 0.063374 (Hartree/Particle) Thermal correction to Energy= 0.066910 Thermal correction to Enthalpy= 0.067854 Thermal correction to Gibbs Free Energy= 0.040272 Sum of electronic and zero-point Energies= -53.204223 Sum of electronic and thermal Energies= -53.200686 Sum of electronic and thermal Enthalpies= -53.199742 Sum of electronic and thermal Free Energies= -53.227325 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.987 11.173 58.053 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.931 Rotational 0.889 2.981 20.131 Vibrational 40.209 5.212 1.992 Vibration 1 0.757 1.494 1.005 Q Log10(Q) Ln(Q) Total Bot 0.299480D-18 -18.523632 -42.652238 Total V=0 0.422889D+11 10.626227 24.467791 Vib (Bot) 0.915510D-29 -29.038337 -66.863241 Vib (Bot) 1 0.462325D+00 -0.335053 -0.771487 Vib (V=0) 0.129277D+01 0.111522 0.256788 Vib (V=0) 1 0.118099D+01 0.072245 0.166351 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.584407D+07 6.766716 15.580939 Rotational 0.559744D+04 3.747989 8.630064 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000008744 -0.000000173 0.000001609 2 1 0.000003311 -0.000000111 0.000001699 3 5 0.000005827 -0.000000040 -0.000006526 4 1 -0.000000192 0.000000084 -0.000001246 5 1 0.000000064 -0.000000083 0.000003973 6 1 -0.000000997 0.000000112 -0.000001257 7 1 0.000000376 -0.000003912 0.000001106 8 1 0.000000355 0.000004124 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008744 RMS 0.000003053 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 2 H 1 0.000002( 1) 3 B 1 0.000006( 2) 2 -0.000007( 8) 4 H 1 0.000001( 3) 3 -0.000002( 9) 2 0.000000( 14) 0 5 H 3 0.000002( 4) 1 -0.000008( 10) 2 0.000002( 15) 0 6 H 3 0.000001( 5) 1 -0.000002( 11) 2 0.000000( 16) 0 7 H 3 0.000003( 6) 1 0.000006( 12) 2 -0.000002( 17) 0 8 H 1 0.000003( 7) 3 0.000007( 13) 5 -0.000001( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000007515 RMS 0.000003944 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 B4 B5 B1 0.25566 B2 0.00293 0.22206 B3 0.00124 0.00293 0.25566 B4 0.00082 0.00293 -0.00005 0.25567 B5 -0.00005 0.00293 0.00082 0.00124 0.25566 B6 -0.00217 -0.02175 -0.00217 0.00070 0.00070 B7 0.00070 -0.02175 0.00070 -0.00217 -0.00217 A1 0.00258 0.02739 -0.01043 -0.00035 0.00313 A2 -0.01057 0.02740 0.00273 0.00327 -0.00049 A3 -0.00049 0.02739 0.00327 0.00273 -0.01057 A4 0.00327 0.02740 -0.00049 -0.01057 0.00273 A5 0.00223 0.14892 0.00223 -0.00559 -0.00559 A6 -0.00559 0.14892 -0.00559 0.00223 0.00223 D1 0.00000 -0.01981 0.00000 0.00000 0.00000 D2 -0.00472 0.01981 0.00472 -0.00472 0.00472 D3 0.00000 -0.01981 0.00000 0.00000 0.00000 D4 0.00472 0.00000 -0.00472 0.00472 -0.00472 D5 0.00472 0.00000 -0.00472 0.00472 -0.00472 B6 B7 A1 A2 A3 B6 0.13416 B7 0.01667 0.13416 A1 -0.00905 0.00307 0.18204 A2 -0.00905 0.00307 0.08235 0.18066 A3 0.00307 -0.00905 -0.00360 0.01161 0.18065 A4 0.00307 -0.00905 0.01074 -0.00448 0.08147 A5 0.05601 0.02026 0.00971 0.00971 -0.02336 A6 0.02026 0.05601 -0.02336 -0.02336 0.00971 D1 0.01712 0.00962 0.00000 0.00000 0.00000 D2 -0.00962 -0.01712 -0.01984 0.01984 -0.01984 D3 0.00962 0.01712 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.01984 -0.01984 0.01984 D5 0.00000 0.00000 0.01984 -0.01984 0.01984 A4 A5 A6 D1 D2 A4 0.18066 A5 -0.02336 0.81081 A6 0.00971 0.09480 0.81081 D1 0.00000 -0.02794 -0.04505 0.09899 D2 0.01984 0.04504 0.02793 0.04708 0.13787 D3 0.00000 -0.04505 -0.02793 0.00748 -0.04442 D4 -0.01984 0.00000 0.00000 0.02532 -0.01361 D5 -0.01984 0.00000 0.00000 -0.02532 -0.06420 D3 D4 D5 D3 0.09899 D4 -0.02532 0.08951 D5 0.02532 -0.01170 0.08951 Eigenvalues --- 0.01617 0.03067 0.05744 0.08048 0.11034 Eigenvalues --- 0.11210 0.11228 0.14069 0.18673 0.23180 Eigenvalues --- 0.24459 0.25558 0.25849 0.26419 0.26633 Eigenvalues --- 0.30155 0.72364 0.98045 Angle between quadratic step and forces= 49.89 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.24452 0.00000 0.00000 0.00001 0.00001 2.24452 B2 3.36858 0.00001 0.00000 0.00005 0.00005 3.36863 B3 2.24452 0.00000 0.00000 0.00000 0.00000 2.24452 B4 2.24451 0.00000 0.00000 0.00001 0.00001 2.24452 B5 2.24452 0.00000 0.00000 0.00000 0.00000 2.24452 B6 2.49607 0.00000 0.00000 0.00003 0.00003 2.49610 B7 2.49607 0.00000 0.00000 0.00003 0.00003 2.49610 A1 2.08001 -0.00001 0.00000 -0.00006 -0.00006 2.07995 A2 2.07993 0.00000 0.00000 0.00002 0.00002 2.07995 A3 2.08001 -0.00001 0.00000 -0.00006 -0.00006 2.07995 A4 2.07993 0.00000 0.00000 0.00002 0.00002 2.07995 A5 0.83014 0.00001 0.00000 0.00000 0.00000 0.83013 A6 0.83013 0.00001 0.00000 0.00000 0.00000 0.83013 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 1.57078 0.00000 0.00000 0.00001 0.00001 1.57080 D5 1.57077 0.00000 0.00000 0.00002 0.00002 1.57080 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-6.110429D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.1877 -DE/DX = 0.0 ! ! B2 1.7826 -DE/DX = 0.0 ! ! B3 1.1877 -DE/DX = 0.0 ! ! B4 1.1877 -DE/DX = 0.0 ! ! B5 1.1877 -DE/DX = 0.0 ! ! B6 1.3209 -DE/DX = 0.0 ! ! B7 1.3209 -DE/DX = 0.0 ! ! A1 119.176 -DE/DX = 0.0 ! ! A2 119.1713 -DE/DX = 0.0 ! ! A3 119.176 -DE/DX = 0.0 ! ! A4 119.1713 -DE/DX = 0.0 ! ! A5 47.5632 -DE/DX = 0.0 ! ! A6 47.5632 -DE/DX = 0.0 ! ! D1 -180.0 -DE/DX = 0.0 ! ! D2 0.0 -DE/DX = 0.0 ! ! D3 -180.0 -DE/DX = 0.0 ! ! D4 89.9991 -DE/DX = 0.0 ! ! D5 89.9987 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|B2H6|PCUSER|17-Mar-2011|1||# freq b3lyp /6-31g geom=connectivity pop=(full,nbo)||B2H6 Optimisation||0,1|B|H,1, B1|B,1,B2,2,A1|H,1,B3,3,A2,2,D1,0|H,3,B4,1,A3,2,D2,0|H,3,B5,1,A4,2,D3, 0|H,3,B6,1,A5,2,D4,0|H,1,B7,3,A6,5,D5,0||B1=1.18774658|B2=1.782576|B3= 1.18774929|B4=1.1877457|B5=1.18774841|B6=1.32086343|B7=1.32086337|A1=1 19.17598395|A2=119.17127017|A3=119.17600747|A4=119.17129368|A5=47.5632 3878|A6=47.56317751|D1=-180.|D2=0.|D3=-180.|D4=89.99912542|D5=89.99869 283||Version=IA32W-G03RevE.01|State=1-A|HF=-53.2675967|RMSD=1.776e-009 |RMSF=3.053e-006|ZeroPoint=0.0633738|Thermal=0.0669103|Dipole=0.000010 7,0.0000001,0.0000205|DipoleDeriv=0.706818,-0.0000008,-0.1837124,-0.00 00003,0.2084008,-0.0000003,-0.1837058,-0.0000005,0.4803539,-0.1035015, 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 22:32:11 2011.