Entering Link 1 = C:\G03W\l1.exe PID= 4028. 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 15-Mar-2011 ****************************************** %chk=H:\Comp Labs\Project 2\Mini Project\B2H6firstopttry.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------- # b3lyp/6-31g geom=connectivity pop=full ---------------------------------------- 1/38=1,57=2/1; 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=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------- B2H6 Orbitals ------------- 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 1 B6 3 A5 5 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 47.56321 A6 47.56321 D1 -180. D2 0. D3 -180. D4 -89.99913 D5 89.99858 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 0.778214 -0.974827 -0.434484 8 1 0 0.778219 0.974827 -0.434476 --------------------------------------------------------------------- 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 1.320864 2.046348 1.320864 2.046328 2.046347 8 H 1.320864 2.046343 1.320864 2.046332 2.046342 6 7 8 6 H 0.000000 7 H 2.046327 0.000000 8 H 2.046332 1.949654 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 0.000004 3 5 0 -0.891288 -0.000004 0.000000 4 1 0 1.470223 1.037099 -0.000004 5 1 0 -1.470307 -1.037056 0.000004 6 1 0 -1.470223 1.037098 -0.000004 7 1 0 0.000000 -0.000015 0.974827 8 1 0 0.000000 -0.000032 -0.974827 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8447224 17.9714059 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 31.9525698110 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. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1847740. SCF Done: E(RB+HF-LYP) = -53.2676212344 A.U. after 5 cycles Convg = 0.2391D-05 -V/T = 2.0058 S**2 = 0.0000 ********************************************************************** 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 -6.76643 -0.67402 -0.46220 -0.42646 Alpha occ. eigenvalues -- -0.39046 -0.37586 -0.33146 Alpha virt. eigenvalues -- -0.03462 0.07680 0.14307 0.14366 0.17833 Alpha virt. eigenvalues -- 0.20265 0.20934 0.27480 0.37088 0.37555 Alpha virt. eigenvalues -- 0.38075 0.43584 0.46068 0.66361 0.70558 Alpha virt. eigenvalues -- 0.74087 0.90513 0.96120 0.99451 1.01460 Alpha virt. eigenvalues -- 1.01481 1.03206 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -6.76665 -6.76643 -0.67402 -0.46220 -0.42646 1 1 B 1S 0.70393 -0.70323 -0.13699 -0.13110 0.00000 2 2S 0.02904 -0.02895 0.24109 0.22226 0.00000 3 2PX -0.00088 0.00224 -0.13883 0.12010 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 -0.02648 0.02656 0.15659 0.25911 0.00000 7 3PX 0.00100 -0.00609 -0.00929 0.00153 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03154 10 2 H 1S -0.00107 0.00078 0.05636 0.15078 0.00000 11 2S 0.00608 -0.00315 0.01434 0.10865 0.00000 12 3 B 1S 0.70339 0.70378 -0.13699 0.13110 0.00000 13 2S 0.02902 0.02898 0.24109 -0.22226 0.00000 14 2PX 0.00088 0.00224 0.13883 0.12010 0.00000 15 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.26639 17 3S -0.02646 -0.02658 0.15659 -0.25911 0.00000 18 3PX -0.00099 -0.00609 0.00929 0.00153 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.03154 21 4 H 1S -0.00107 0.00078 0.05636 0.15078 0.00000 22 2S 0.00608 -0.00315 0.01434 0.10864 0.00000 23 5 H 1S -0.00106 -0.00078 0.05636 -0.15079 0.00000 24 2S 0.00608 0.00315 0.01434 -0.10865 0.00000 25 6 H 1S -0.00106 -0.00078 0.05636 -0.15078 0.00000 26 2S 0.00608 0.00315 0.01434 -0.10864 0.00000 27 7 H 1S -0.00167 0.00000 0.18012 0.00000 0.27166 28 2S 0.01014 0.00000 0.06232 0.00000 0.30291 29 8 H 1S -0.00167 0.00000 0.18012 0.00000 -0.27166 30 2S 0.01014 0.00000 0.06232 0.00000 -0.30291 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.39046 -0.37586 -0.33146 -0.03462 0.07680 1 1 B 1S 0.00000 -0.04312 0.00000 0.00000 0.03810 2 2S -0.00001 0.05549 0.00000 0.00000 -0.07448 3 2PX -0.00003 0.31008 -0.00001 0.00000 0.23519 4 2PY 0.30301 0.00002 0.29999 0.00000 0.00001 5 2PZ -0.00001 0.00000 0.00000 0.40576 0.00000 6 3S -0.00001 0.06428 0.00000 0.00000 -0.43626 7 3PX -0.00001 0.06346 0.00000 0.00000 0.73341 8 3PY 0.12744 0.00001 0.06130 0.00000 0.00002 9 3PZ 0.00000 0.00000 0.00000 0.56018 0.00000 10 2 H 1S -0.15665 0.15025 -0.18631 0.00000 -0.06586 11 2S -0.11975 0.15813 -0.21079 0.00000 -0.30157 12 3 B 1S 0.00000 -0.04312 0.00000 0.00000 0.03810 13 2S -0.00001 0.05549 0.00000 0.00000 -0.07448 14 2PX 0.00003 -0.31008 -0.00001 0.00000 -0.23519 15 2PY 0.30301 0.00002 -0.29999 0.00000 0.00001 16 2PZ -0.00001 0.00000 0.00000 -0.40576 0.00000 17 3S -0.00001 0.06428 0.00000 0.00000 -0.43626 18 3PX 0.00001 -0.06346 0.00000 0.00000 -0.73341 19 3PY 0.12744 0.00001 -0.06130 0.00000 0.00002 20 3PZ 0.00000 0.00000 0.00000 -0.56018 0.00000 21 4 H 1S 0.15664 0.15026 0.18632 0.00000 -0.06586 22 2S 0.11974 0.15814 0.21079 0.00000 -0.30156 23 5 H 1S -0.15665 0.15025 0.18631 0.00000 -0.06586 24 2S -0.11975 0.15813 0.21079 0.00000 -0.30157 25 6 H 1S 0.15664 0.15026 -0.18632 0.00000 -0.06586 26 2S 0.11974 0.15813 -0.21079 0.00000 -0.30156 27 7 H 1S 0.00000 -0.11948 0.00000 0.00000 0.14112 28 2S -0.00001 -0.08066 0.00000 0.00000 1.38447 29 8 H 1S 0.00001 -0.11948 0.00000 0.00000 0.14112 30 2S 0.00000 -0.08066 0.00000 0.00000 1.38447 11 12 13 14 15 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.14307 0.14366 0.17833 0.20265 0.20934 1 1 B 1S 0.00001 -0.15971 -0.11570 -0.02641 0.00000 2 2S -0.00004 0.15428 0.30417 0.05219 0.00000 3 2PX 0.00001 -0.18488 0.04336 0.25607 0.00000 4 2PY -0.23985 -0.00002 -0.00003 0.00002 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.12105 6 3S -0.00020 2.42852 2.09972 0.31425 0.00000 7 3PX 0.00000 -1.06614 0.40171 1.53153 0.00000 8 3PY -1.02319 -0.00003 -0.00010 0.00010 -0.00002 9 3PZ 0.00001 0.00000 0.00000 0.00000 -1.45537 10 2 H 1S -0.10877 -0.04288 -0.00242 -0.08318 0.00000 11 2S -1.10208 -0.55316 -1.09031 -1.03261 -0.00002 12 3 B 1S 0.00001 0.15971 -0.11570 0.02641 0.00000 13 2S -0.00004 -0.15428 0.30417 -0.05219 0.00000 14 2PX -0.00001 -0.18488 -0.04335 0.25607 0.00000 15 2PY -0.23985 0.00002 -0.00003 -0.00002 0.00000 16 2PZ 0.00000 0.00000 0.00000 0.00000 -0.12105 17 3S -0.00020 -2.42851 2.09973 -0.31428 0.00000 18 3PX 0.00000 -1.06614 -0.40168 1.53153 0.00000 19 3PY -1.02319 0.00003 -0.00010 -0.00010 -0.00002 20 3PZ 0.00001 0.00000 0.00000 0.00000 -1.45537 21 4 H 1S 0.10877 -0.04287 -0.00240 -0.08319 0.00000 22 2S 1.10230 -0.55311 -1.09005 -1.03269 0.00002 23 5 H 1S -0.10877 0.04288 -0.00242 0.08318 0.00000 24 2S -1.10208 0.55316 -1.09030 1.03263 -0.00002 25 6 H 1S 0.10877 0.04287 -0.00240 0.08319 0.00000 26 2S 1.10230 0.55311 -1.09004 1.03271 0.00002 27 7 H 1S -0.00001 0.00000 -0.00147 0.00000 0.19988 28 2S 0.00010 0.00000 -1.04337 0.00001 1.97238 29 8 H 1S 0.00000 0.00000 -0.00147 0.00000 -0.19988 30 2S 0.00012 0.00000 -1.04337 0.00001 -1.97238 16 17 18 19 20 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.27480 0.37088 0.37555 0.38075 0.43584 1 1 B 1S 0.00001 0.00001 0.00000 -0.03379 -0.03439 2 2S 0.00000 0.00003 0.00000 0.00258 -0.24357 3 2PX 0.00001 -0.00011 0.00000 0.72541 -0.81680 4 2PY -0.49583 -0.69331 -0.00003 -0.00010 0.00001 5 2PZ 0.00000 -0.00003 0.79186 0.00000 0.00000 6 3S -0.00020 -0.00004 0.00000 -0.15446 0.13954 7 3PX 0.00027 0.00015 0.00000 -1.03806 1.06686 8 3PY -1.91702 0.82484 0.00004 0.00016 -0.00003 9 3PZ 0.00001 0.00002 -0.49462 0.00000 0.00000 10 2 H 1S 0.02392 0.16575 0.00001 0.08651 -0.17315 11 2S -1.65837 0.06516 0.00000 -0.01698 -0.12395 12 3 B 1S -0.00001 0.00001 0.00000 -0.03379 0.03439 13 2S 0.00000 0.00003 0.00000 0.00259 0.24358 14 2PX 0.00001 0.00011 0.00000 -0.72542 -0.81680 15 2PY 0.49583 -0.69331 -0.00003 -0.00010 -0.00001 16 2PZ 0.00000 -0.00003 0.79186 0.00000 0.00000 17 3S 0.00020 -0.00004 0.00000 -0.15446 -0.13954 18 3PX 0.00027 -0.00015 0.00000 1.03806 1.06686 19 3PY 1.91703 0.82484 0.00004 0.00016 0.00003 20 3PZ -0.00001 0.00002 -0.49462 0.00000 0.00000 21 4 H 1S -0.02393 -0.16577 -0.00001 0.08645 -0.17313 22 2S 1.65832 -0.06514 0.00000 -0.01710 -0.12394 23 5 H 1S -0.02392 0.16575 0.00001 0.08651 0.17315 24 2S 1.65838 0.06516 0.00000 -0.01698 0.12395 25 6 H 1S 0.02392 -0.16577 -0.00001 0.08645 0.17313 26 2S -1.65832 -0.06514 0.00000 -0.01710 0.12395 27 7 H 1S 0.00000 0.00001 0.12868 -0.04706 0.00000 28 2S 0.00000 0.00006 -0.37053 -0.16035 0.00000 29 8 H 1S 0.00000 0.00002 -0.12868 -0.04706 0.00000 30 2S 0.00000 0.00003 0.37053 -0.16035 0.00000 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.46068 0.66361 0.70558 0.74087 0.90513 1 1 B 1S 0.00000 0.00000 -0.11784 -0.04400 0.00547 2 2S 0.00000 0.00022 -1.12725 -1.74607 0.59824 3 2PX 0.00000 -0.00008 0.11542 0.32764 -0.29694 4 2PY 0.00000 -0.69387 -0.00001 -0.00011 -0.00002 5 2PZ -0.83594 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00040 2.84592 4.59971 -1.81339 7 3PX 0.00000 -0.00008 -0.20220 -1.68503 0.46699 8 3PY 0.00001 4.44576 0.00006 0.00087 0.00003 9 3PZ 1.10715 -0.00002 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 0.14833 -0.33199 -0.12119 0.26545 11 2S 0.00000 2.15155 -0.54250 -0.34731 -0.00780 12 3 B 1S 0.00000 0.00000 -0.11784 0.04400 0.00547 13 2S 0.00000 -0.00022 -1.12726 1.74606 0.59824 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 0.83594 0.00000 0.00000 0.00000 0.00000 17 3S 0.00000 0.00040 2.84595 -4.59970 -1.81339 18 3PX 0.00000 -0.00008 0.20221 -1.68503 -0.46698 19 3PY -0.00001 -4.44576 0.00006 -0.00087 0.00003 20 3PZ -1.10715 0.00002 0.00000 0.00000 0.00000 21 4 H 1S 0.00000 -0.14828 -0.33202 -0.12123 0.26549 22 2S 0.00000 -2.15138 -0.54256 -0.34820 -0.00785 23 5 H 1S 0.00000 -0.14833 -0.33199 0.12119 0.26545 24 2S 0.00000 -2.15155 -0.54250 0.34731 -0.00780 25 6 H 1S 0.00000 0.14828 -0.33202 0.12123 0.26549 26 2S 0.00000 2.15138 -0.54257 0.34820 -0.00785 27 7 H 1S 0.00000 0.00000 -0.47513 0.00000 -0.85089 28 2S 0.00000 0.00000 -1.02280 0.00000 1.99983 29 8 H 1S 0.00000 0.00000 -0.47513 0.00000 -0.85089 30 2S 0.00000 0.00000 -1.02280 0.00000 1.99983 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.96120 0.99451 1.01460 1.01481 1.03206 1 1 B 1S 0.00000 0.03743 0.00001 -0.01375 0.00000 2 2S 0.00000 -0.59012 -0.00006 -1.53980 0.00023 3 2PX 0.00000 -0.39257 -0.00002 -0.12941 0.00005 4 2PY 0.00000 0.00008 -0.54990 -0.00011 -0.54773 5 2PZ 0.36830 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.49126 0.00017 3.79680 -0.00058 7 3PX 0.00000 0.70210 0.00003 0.16743 -0.00010 8 3PY 0.00000 -0.00030 1.34089 0.00021 0.94099 9 3PZ -1.13537 0.00000 -0.00001 0.00000 0.00001 10 2 H 1S -0.00001 0.65798 -0.68605 0.52416 -0.68507 11 2S 0.00001 -1.17820 1.27990 -1.44276 1.18579 12 3 B 1S 0.00000 -0.03743 -0.00001 -0.01375 0.00000 13 2S 0.00000 0.59006 0.00006 -1.53982 0.00023 14 2PX 0.00000 -0.39257 -0.00002 0.12942 -0.00005 15 2PY 0.00000 -0.00008 0.54988 -0.00011 -0.54776 16 2PZ 0.36830 0.00000 0.00000 0.00000 0.00000 17 3S 0.00000 -1.49110 -0.00017 3.79687 -0.00058 18 3PX 0.00000 0.70210 0.00003 -0.16746 0.00010 19 3PY 0.00000 0.00030 -1.34086 0.00022 0.94105 20 3PZ -1.13537 0.00000 0.00001 0.00000 0.00001 21 4 H 1S 0.00001 0.65783 0.68621 0.52440 0.68485 22 2S -0.00001 -1.17773 -1.28016 -1.44323 -1.18528 23 5 H 1S -0.00001 -0.65796 0.68602 0.52419 -0.68509 24 2S 0.00001 1.17814 -1.27985 -1.44280 1.18585 25 6 H 1S 0.00001 -0.65781 -0.68618 0.52443 0.68488 26 2S -0.00001 1.17767 1.28012 -1.44328 -1.18534 27 7 H 1S -0.98213 0.00000 0.00000 0.10124 0.00001 28 2S 2.28471 -0.00003 0.00000 -1.39542 0.00014 29 8 H 1S 0.98213 0.00000 0.00000 0.10124 -0.00001 30 2S -2.28471 -0.00003 0.00000 -1.39542 0.00019 DENSITY MATRIX. 1 2 3 4 5 1 1 B 1S 2.05574 2 2S -0.04751 0.22457 3 2PX -0.02458 0.02067 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 -0.19102 0.19474 0.05879 0.00000 0.00000 7 3PX 0.00665 0.00365 0.04228 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 0.01681 10 2 H 1S -0.07052 0.11077 0.11376 -0.20671 0.00000 11 2S -0.03306 0.07329 0.12016 -0.19903 0.00000 12 3 B 1S 0.00731 -0.01246 0.04470 0.00000 0.00000 13 2S -0.01246 0.02362 -0.08584 0.00000 0.00000 14 2PX -0.04470 0.08584 -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 0.01963 -0.03254 -0.06592 0.00000 0.00000 18 3PX 0.00970 -0.00159 -0.04160 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.04045 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01681 21 4 H 1S -0.07052 0.11077 0.11375 0.20672 0.00000 22 2S -0.03306 0.07329 0.12015 0.19904 0.00000 23 5 H 1S 0.01073 -0.02319 0.04132 0.01685 0.00000 24 2S 0.01504 -0.02366 0.06799 0.05390 0.00000 25 6 H 1S 0.01073 -0.02319 0.04132 -0.01685 0.00000 26 2S 0.01505 -0.02366 0.06799 -0.05390 0.00000 27 7 H 1S -0.04139 0.07350 -0.12411 0.00000 0.14474 28 2S 0.00414 0.02169 -0.06734 0.00000 0.16139 29 8 H 1S -0.04139 0.07350 -0.12411 -0.00001 -0.14474 30 2S 0.00414 0.02169 -0.06734 -0.00001 -0.16139 6 7 8 9 10 6 3S 0.19439 7 3PX 0.00566 0.00831 8 3PY 0.00000 0.00000 0.04000 9 3PZ 0.00000 0.00000 0.00000 0.00199 10 2 H 1S 0.11520 0.01847 -0.06277 0.00000 0.21548 11 2S 0.08063 0.02019 -0.05636 0.00000 0.19794 12 3 B 1S 0.01963 -0.00970 0.00000 0.00000 0.01073 13 2S -0.03254 0.00159 0.00000 0.00000 -0.02319 14 2PX 0.06592 -0.04160 0.00000 0.00000 -0.04132 15 2PY 0.00000 0.00000 0.04045 0.00000 0.01685 16 2PZ 0.00000 0.00000 0.00000 0.01681 0.00000 17 3S -0.07698 0.00473 0.00000 0.00000 -0.04116 18 3PX -0.00473 -0.00815 0.00000 0.00000 -0.01757 19 3PY 0.00000 0.00000 0.02497 0.00000 -0.01708 20 3PZ 0.00000 0.00000 0.00000 0.00199 0.00000 21 4 H 1S 0.11520 0.01847 0.06277 0.00000 -0.02152 22 2S 0.08063 0.02019 0.05637 0.00000 -0.03418 23 5 H 1S -0.04116 0.01757 -0.01708 0.00000 -0.01431 24 2S -0.03164 0.01945 -0.00468 0.00000 -0.02466 25 6 H 1S -0.04116 0.01757 0.01708 0.00000 0.02639 26 2S -0.03164 0.01944 0.00468 0.00000 0.05739 27 7 H 1S 0.04114 -0.01852 0.00000 0.01714 -0.01560 28 2S 0.00861 -0.01138 0.00000 0.01911 -0.01723 29 8 H 1S 0.04114 -0.01852 0.00000 -0.01714 -0.01560 30 2S 0.00861 -0.01138 0.00000 -0.01911 -0.01723 11 12 13 14 15 11 2S 0.19167 12 3 B 1S 0.01504 2.05574 13 2S -0.02366 -0.04751 0.22457 14 2PX -0.06799 0.02458 -0.02067 0.25971 15 2PY 0.05390 0.00000 0.00000 0.00000 0.36362 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 3S -0.03164 -0.19102 0.19474 -0.05879 0.00000 18 3PX -0.01945 -0.00665 -0.00365 0.04228 0.00000 19 3PY -0.00468 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 -0.04342 0.01505 -0.02366 -0.06799 -0.05390 23 5 H 1S -0.02466 -0.07052 0.11077 -0.11376 -0.20671 24 2S -0.03332 -0.03306 0.07329 -0.12016 -0.19903 25 6 H 1S 0.05740 -0.07052 0.11077 -0.11375 0.20672 26 2S 0.08706 -0.03306 0.07329 -0.12015 0.19904 27 7 H 1S -0.03264 -0.04139 0.07350 0.12411 0.00000 28 2S -0.02360 0.00414 0.02169 0.06734 0.00000 29 8 H 1S -0.03264 -0.04139 0.07350 0.12411 -0.00001 30 2S -0.02360 0.00414 0.02169 0.06734 -0.00001 16 17 18 19 20 16 2PZ 0.14193 17 3S 0.00000 0.19439 18 3PX 0.00000 -0.00566 0.00831 19 3PY 0.00000 0.00000 0.00000 0.04000 20 3PZ 0.01681 0.00000 0.00000 0.00000 0.00199 21 4 H 1S 0.00000 -0.04116 -0.01757 0.01708 0.00000 22 2S 0.00000 -0.03164 -0.01944 0.00468 0.00000 23 5 H 1S 0.00000 0.11520 -0.01847 -0.06277 0.00000 24 2S 0.00000 0.08063 -0.02019 -0.05636 0.00000 25 6 H 1S 0.00000 0.11520 -0.01847 0.06277 0.00000 26 2S 0.00000 0.08063 -0.02019 0.05637 0.00000 27 7 H 1S 0.14474 0.04114 0.01852 0.00000 0.01714 28 2S 0.16139 0.00861 0.01138 0.00000 0.01911 29 8 H 1S -0.14474 0.04114 0.01852 0.00000 -0.01714 30 2S -0.16139 0.00861 0.01138 0.00000 -0.01911 21 22 23 24 25 21 4 H 1S 0.21548 22 2S 0.19794 0.19166 23 5 H 1S 0.02639 0.05739 0.21548 24 2S 0.05740 0.08706 0.19794 0.19166 25 6 H 1S -0.01432 -0.02467 -0.02152 -0.03418 0.21548 26 2S -0.02467 -0.03332 -0.03418 -0.04342 0.19794 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 -0.01723 -0.02360 -0.01724 26 27 28 29 30 26 2S 0.19166 27 7 H 1S -0.03264 0.24104 28 2S -0.02360 0.20627 0.20449 29 8 H 1S -0.03264 -0.05415 -0.12288 0.24104 30 2S -0.02360 -0.12288 -0.16252 0.20627 0.20449 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05574 2 2S -0.01059 0.22457 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 0.16510 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02636 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 0.03869 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 0.01960 0.00000 0.00000 14 2PX -0.00122 0.01960 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 -0.00974 0.01652 0.00000 0.00000 18 3PX 0.00112 -0.00083 0.01026 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00845 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 0.03869 0.02125 0.06305 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 0.01587 0.02753 0.00000 0.03512 28 2S 0.00037 0.01006 0.01598 0.00000 0.04188 29 8 H 1S -0.00067 0.01587 0.02753 0.00000 0.03512 30 2S 0.00037 0.01006 0.01598 0.00000 0.04188 6 7 8 9 10 6 3S 0.19439 7 3PX 0.00000 0.00831 8 3PY 0.00000 0.00000 0.04000 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 0.05578 0.00609 0.03047 0.00000 0.13030 12 3 B 1S 0.00098 0.00112 0.00000 0.00000 0.00000 13 2S -0.00974 -0.00083 0.00000 0.00000 -0.00009 14 2PX 0.01652 0.01026 0.00000 0.00000 -0.00035 15 2PY 0.00000 0.00000 0.00845 0.00000 -0.00006 16 2PZ 0.00000 0.00000 0.00000 0.00351 0.00000 17 3S -0.03750 -0.00276 0.00000 0.00000 -0.00188 18 3PX -0.00276 0.00174 0.00000 0.00000 -0.00215 19 3PY 0.00000 0.00000 0.01216 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 0.05578 0.00609 0.03047 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 0.01230 0.00562 0.00000 0.00569 -0.00009 28 2S 0.00547 0.00486 0.00000 0.00892 -0.00160 29 8 H 1S 0.01230 0.00562 0.00000 0.00569 -0.00009 30 2S 0.00547 0.00486 0.00000 0.00892 -0.00160 11 12 13 14 15 11 2S 0.19167 12 3 B 1S 0.00009 2.05574 13 2S -0.00162 -0.01059 0.22457 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 0.16510 0.00000 0.00000 18 3PX -0.00634 0.00000 0.00000 0.02636 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 0.03869 0.02125 0.06305 25 6 H 1S 0.00009 -0.00213 0.03138 0.02249 0.07321 26 2S 0.00209 -0.00358 0.03869 0.02125 0.06305 27 7 H 1S -0.00302 -0.00067 0.01587 0.02753 0.00000 28 2S -0.00707 0.00037 0.01006 0.01598 0.00000 29 8 H 1S -0.00302 -0.00067 0.01587 0.02753 0.00000 30 2S -0.00707 0.00037 0.01006 0.01598 0.00000 16 17 18 19 20 16 2PZ 0.14193 17 3S 0.00000 0.19439 18 3PX 0.00000 0.00000 0.00831 19 3PY 0.00000 0.00000 0.00000 0.04000 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 0.05578 0.00609 0.03047 0.00000 25 6 H 1S 0.00000 0.03915 0.00414 0.02522 0.00000 26 2S 0.00000 0.05578 0.00609 0.03047 0.00000 27 7 H 1S 0.03512 0.01230 0.00562 0.00000 0.00569 28 2S 0.04188 0.00547 0.00486 0.00000 0.00892 29 8 H 1S 0.03512 0.01230 0.00562 0.00000 0.00569 30 2S 0.04188 0.00547 0.00486 0.00000 0.00892 21 22 23 24 25 21 4 H 1S 0.21548 22 2S 0.13030 0.19166 23 5 H 1S 0.00000 0.00009 0.21548 24 2S 0.00009 0.00209 0.13030 0.19166 25 6 H 1S 0.00000 -0.00029 -0.00011 -0.00300 0.21548 26 2S -0.00029 -0.00276 -0.00300 -0.01258 0.13030 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 0.19166 27 7 H 1S -0.00302 0.24104 28 2S -0.00707 0.13578 0.20449 29 8 H 1S -0.00302 -0.00048 -0.01364 0.24104 30 2S -0.00707 -0.01364 -0.05439 0.13578 0.20449 Gross orbital populations: 1 1 1 B 1S 1.99610 2 2S 0.58022 3 2PX 0.55308 4 2PY 0.71188 5 2PZ 0.32206 6 3S 0.49908 7 3PX 0.06864 8 3PY 0.24627 9 3PZ 0.04618 10 2 H 1S 0.52894 11 2S 0.47636 12 3 B 1S 1.99610 13 2S 0.58022 14 2PX 0.55308 15 2PY 0.71188 16 2PZ 0.32206 17 3S 0.49908 18 3PX 0.06864 19 3PY 0.24627 20 3PZ 0.04618 21 4 H 1S 0.52894 22 2S 0.47636 23 5 H 1S 0.52894 24 2S 0.47636 25 6 H 1S 0.52894 26 2S 0.47636 27 7 H 1S 0.55321 28 2S 0.41268 29 8 H 1S 0.55321 30 2S 0.41268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.739260 0.405213 0.144492 0.405215 -0.024354 -0.024353 2 H 0.405213 0.667747 -0.024354 -0.018688 -0.003335 0.002272 3 B 0.144492 -0.024354 3.739260 -0.024353 0.405213 0.405215 4 H 0.405215 -0.018688 -0.024353 0.667746 0.002272 -0.003336 5 H -0.024354 -0.003335 0.405213 0.002272 0.667747 -0.018688 6 H -0.024353 0.002272 0.405215 -0.003336 -0.018688 0.667746 7 H 0.189013 -0.011775 0.189013 -0.011776 -0.011775 -0.011776 8 H 0.189013 -0.011775 0.189013 -0.011776 -0.011775 -0.011776 7 8 1 B 0.189013 0.189013 2 H -0.011775 -0.011775 3 B 0.189013 0.189013 4 H -0.011776 -0.011776 5 H -0.011775 -0.011775 6 H -0.011776 -0.011776 7 H 0.717105 -0.082142 8 H -0.082142 0.717105 Mulliken atomic charges: 1 1 B -0.023500 2 H -0.005306 3 B -0.023500 4 H -0.005305 5 H -0.005306 6 H -0.005305 7 H 0.034112 8 H 0.034112 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.034112 2 H 0.000000 3 B -0.034112 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 Electronic spatial extent (au): = 119.3570 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= -17.5785 ZZ= -14.9275 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5327 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= -125.6678 YYYY= -44.4524 ZZZZ= -25.0292 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.3839 XXZZ= -23.7170 YYZZ= -12.0811 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.195256981097D+01 E-N=-1.849770266797D+02 KE= 5.296242553759D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -6.76665 10.84631 2 (A)--O -6.76643 10.84394 3 (A)--O -0.67402 0.90033 4 (A)--O -0.46220 0.92771 5 (A)--O -0.42646 0.69488 6 (A)--O -0.39046 0.68178 7 (A)--O -0.37586 0.79739 8 (A)--O -0.33146 0.78886 9 (A)--V -0.03462 0.81763 10 (A)--V 0.07680 0.72098 11 (A)--V 0.14307 0.71052 12 (A)--V 0.14366 1.29989 13 (A)--V 0.17833 0.96263 14 (A)--V 0.20265 0.73496 15 (A)--V 0.20934 0.69227 16 (A)--V 0.27480 1.02727 17 (A)--V 0.37088 1.27336 18 (A)--V 0.37555 1.45243 19 (A)--V 0.38075 1.22277 20 (A)--V 0.43584 1.69406 21 (A)--V 0.46068 1.57383 22 (A)--V 0.66361 1.33381 23 (A)--V 0.70558 1.54862 24 (A)--V 0.74087 1.64194 25 (A)--V 0.90513 2.21276 26 (A)--V 0.96120 2.28358 27 (A)--V 0.99451 2.43949 28 (A)--V 1.01460 2.53280 29 (A)--V 1.01481 2.31093 30 (A)--V 1.03206 2.46303 Total kinetic energy from orbitals= 5.296242553759D+01 1|1|UNPC-UNK|SP|RB3LYP|6-31G|B2H6|PCUSER|15-Mar-2011|0||# b3lyp/6-31g geom=connectivity pop=full||B2H6 Orbitals||0,1|B|H,1,1.18774658|B,1,1. 782576,2,119.17598395|H,1,1.18774929,3,119.17127017,2,-180.,0|H,3,1.18 77457,1,119.17600747,2,0.,0|H,3,1.18774841,1,119.17129368,2,-180.,0|H, 1,1.3208641,3,47.56320677,5,-89.99912895,0|H,1,1.3208641,3,47.56320678 ,5,89.99857881,0||Version=IA32W-G03RevE.01|State=1-A|HF=-53.2676212|RM SD=2.391e-006|Thermal=0.|Dipole=0.0000117,0.,0.0000201|PG=C01 [X(B2H6) ]||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 15 22:20:34 2011.