Entering Link 1 = C:\G09W\l1.exe PID= 212. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 05-Mar-2012 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\aal109\Desktop\Computational Labs\mod2\borane\borane_fr eq_mo_6_31_g.chk ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1,7; 99/9=1/99; -------------- borane_freq_MO -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19232 0. H 1.03258 -0.59616 0. H -1.03258 -0.59616 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 estimate D2E/DX2 ! ! R2 R(1,3) 1.1923 estimate D2E/DX2 ! ! R3 R(1,4) 1.1923 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192323 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192323 0.000000 3 H 1.192323 2.065165 0.000000 4 H 1.192323 2.065165 2.065165 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192323 0.000000 3 1 0 -1.032582 -0.596162 0.000000 4 1 0 1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1541957 235.1541957 117.5770979 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260227409 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 2 8 5 NBsUse= 30 1.00D-06 NBFU= 15 2 8 5 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. 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 ints in memory in canonical form, NReq=1016756. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153236280 A.U. after 9 cycles Convg = 0.1319D-08 -V/T = 2.0113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57603 1.62062 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39234 2.39234 Alpha virt. eigenvalues -- 2.55214 2.55214 3.00183 3.24488 3.24488 Alpha virt. eigenvalues -- 3.46267 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 -0.06605 1 1 B 1S 0.99266 -0.19935 0.00000 0.00000 0.00000 2 2S 0.05462 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.40983 0.00000 4 2PY 0.00000 0.00000 0.40983 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48410 6 3S -0.01701 0.27981 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12740 0.00000 8 3PY 0.00000 0.00000 0.12740 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61547 10 4XX -0.00974 0.00898 -0.02255 0.00000 0.00000 11 4YY -0.00974 0.00898 0.02255 0.00000 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.02604 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00070 0.16257 0.28054 0.00000 0.00000 17 2S 0.00307 0.11350 0.29213 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00587 0.00000 19 3PY -0.00031 -0.01021 -0.00846 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16257 -0.14027 -0.24296 0.00000 22 2S 0.00307 0.11350 -0.14607 -0.25299 0.00000 23 3PX 0.00027 0.00884 -0.00620 -0.00488 0.00000 24 3PY 0.00016 0.00511 0.00228 -0.00620 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16257 -0.14027 0.24296 0.00000 27 2S 0.00307 0.11350 -0.14607 0.25299 0.00000 28 3PX -0.00027 -0.00884 0.00620 -0.00488 0.00000 29 3PY 0.00016 0.00511 0.00228 0.00620 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16839 0.17929 0.17929 0.38115 0.38115 1 1 B 1S -0.16530 0.00000 0.00000 0.00000 0.00000 2 2S 0.24494 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.31842 0.00000 -0.98422 0.00000 4 2PY 0.00000 0.00000 -0.31842 0.00000 -0.98422 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57142 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.84722 0.00000 1.34061 0.00000 8 3PY 0.00000 0.00000 -1.84722 0.00000 1.34061 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00874 0.00000 -0.02907 0.00000 0.03335 11 4YY 0.00874 0.00000 0.02907 0.00000 -0.03335 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.03357 0.00000 0.03851 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07811 0.00000 0.11077 0.00000 -0.22067 17 2S -1.26385 0.00000 1.91876 0.00000 -0.10054 18 3PX 0.00000 0.02363 0.00000 0.00416 0.00000 19 3PY -0.00565 0.00000 0.00364 0.00000 0.03947 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07811 0.09593 -0.05538 0.19110 0.11033 22 2S -1.26385 1.66170 -0.95938 0.08707 0.05027 23 3PX 0.00489 0.00317 0.01181 0.03064 0.01529 24 3PY 0.00282 -0.01181 -0.01681 0.01529 0.01299 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07811 -0.09593 -0.05538 -0.19110 0.11033 27 2S -1.26385 -1.66170 -0.95938 -0.08707 0.05027 28 3PX -0.00489 0.00317 -0.01181 0.03064 -0.01529 29 3PY 0.00282 0.01181 -0.01681 -0.01529 0.01299 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.44414 0.47384 0.90329 0.90329 0.91301 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05073 2 2S 0.00000 -1.49866 0.00000 0.00000 -1.40815 3 2PX 0.00000 0.00000 -0.59258 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59258 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74752 0.00000 0.00000 3.38214 7 3PX 0.00000 0.00000 1.46014 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.46014 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14030 0.00000 0.37089 0.15901 11 4YY 0.00000 -0.14030 0.00000 -0.37089 0.15901 12 4ZZ 0.00000 0.04425 0.00000 0.00000 -0.26095 13 4XY 0.00000 0.00000 -0.42827 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.28177 0.00000 -0.84360 0.61223 17 2S 0.00000 -0.36584 0.00000 1.87718 -1.40625 18 3PX 0.00000 0.00000 -0.04950 0.00000 0.00000 19 3PY 0.00000 -0.00436 0.00000 -0.07701 0.05326 20 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28177 -0.73058 0.42180 0.61223 22 2S 0.00000 -0.36584 1.62568 -0.93859 -1.40625 23 3PX 0.00000 0.00377 0.04538 -0.05478 -0.04612 24 3PY 0.00000 0.00218 0.05478 0.01787 -0.02663 25 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28177 0.73058 0.42180 0.61223 27 2S 0.00000 -0.36584 -1.62568 -0.93859 -1.40625 28 3PX 0.00000 -0.00377 0.04538 0.05478 0.04612 29 3PY 0.00000 0.00218 -0.05478 0.01787 -0.02663 30 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.17085 1.17085 1.57603 1.62062 1.62062 1 1 B 1S 0.00000 0.00000 0.06778 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01252 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18689 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18689 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57334 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40441 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40441 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42597 0.00000 0.69911 11 4YY 0.00000 0.00000 -0.42597 0.00000 -0.69911 12 4ZZ 0.00000 0.00000 1.08899 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80726 0.00000 14 4XZ 0.00000 0.86906 0.00000 0.00000 0.00000 15 4YZ 0.86906 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41366 0.00000 0.74547 17 2S 0.00000 0.00000 0.00187 0.00000 -0.11379 18 3PX 0.00000 0.00000 0.00000 0.28430 0.00000 19 3PY 0.00000 0.00000 0.07636 0.00000 0.15179 20 3PZ 0.22781 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41366 -0.64560 -0.37274 22 2S 0.00000 0.00000 0.00187 0.09854 0.05689 23 3PX 0.00000 0.00000 -0.06613 0.18492 -0.05738 24 3PY 0.00000 0.00000 -0.03818 -0.05738 0.25117 25 3PZ -0.11390 -0.19729 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41366 0.64560 -0.37274 27 2S 0.00000 0.00000 0.00187 -0.09854 0.05689 28 3PX 0.00000 0.00000 0.06613 0.18492 0.05738 29 3PY 0.00000 0.00000 -0.03818 0.05738 0.25117 30 3PZ -0.11390 0.19729 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00618 2.21192 2.39234 2.39234 2.55214 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.29796 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.17265 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.47791 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.20021 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.39801 14 4XZ 0.00000 0.00000 0.00000 0.61575 0.00000 15 4YZ 0.00000 0.00000 -0.61575 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.57797 0.00000 0.00000 0.00000 0.80717 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.60452 0.83938 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.12519 22 2S 0.00000 0.00000 0.00000 0.00000 -0.51319 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.05501 24 3PY 0.50054 0.00000 0.00000 0.00000 -0.49778 25 3PZ 0.00000 0.60452 -0.41969 0.72692 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12519 27 2S 0.00000 0.00000 0.00000 0.00000 0.51319 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.05501 29 3PY -0.50054 0.00000 0.00000 0.00000 0.49778 30 3PZ 0.00000 0.60452 -0.41969 -0.72692 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55214 3.00183 3.24488 3.24488 3.46267 1 1 B 1S 0.00000 -0.13588 0.00000 0.00000 -0.45576 2 2S 0.00000 1.19270 0.00000 0.00000 4.04083 3 2PX 0.00000 0.00000 0.00000 -0.97601 0.00000 4 2PY -0.29796 0.00000 0.97601 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84632 0.00000 0.00000 0.72672 7 3PX 0.00000 0.00000 0.00000 -0.18138 0.00000 8 3PY -0.47791 0.00000 0.18138 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.34468 0.13889 -0.94166 0.00000 -2.35329 11 4YY 0.34468 0.13889 0.94166 0.00000 -2.35329 12 4ZZ 0.00000 -0.79561 0.00000 0.00000 -1.89165 13 4XY 0.00000 0.00000 0.00000 1.08733 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.14455 -0.24768 -0.66370 0.00000 0.31083 17 2S 0.59258 -0.45664 -0.39136 0.00000 -0.16883 18 3PX 0.00000 0.00000 0.00000 -0.30365 0.00000 19 3PY -0.34240 0.74033 1.07815 0.00000 -0.30179 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07228 -0.24768 0.33185 -0.57478 0.31083 22 2S -0.29629 -0.45664 0.19568 -0.33893 -0.16883 23 3PX -0.49778 -0.64114 0.33537 -0.88453 0.26135 24 3PY 0.51978 -0.37016 0.49727 -0.33537 0.15089 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.07228 -0.24768 0.33185 0.57478 0.31083 27 2S -0.29629 -0.45664 0.19568 0.33893 -0.16883 28 3PX 0.49778 0.64114 -0.33537 -0.88453 -0.26135 29 3PY 0.51978 -0.37016 0.49727 0.33537 0.15089 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05024 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33592 4 2PY 0.00000 0.00000 0.00000 0.33592 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14533 0.18423 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10443 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10443 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02293 0.00491 0.00000 -0.01848 0.00000 11 4YY -0.02293 0.00491 0.00000 0.01848 0.00000 12 4ZZ -0.01481 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02134 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.06620 0.10804 0.00000 0.22995 0.00000 17 2S -0.03916 0.07582 0.00000 0.23945 0.00000 18 3PX 0.00000 0.00000 0.00481 0.00000 0.00000 19 3PY 0.00345 -0.00683 0.00000 -0.00694 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06620 0.10804 -0.19914 -0.11497 0.00000 22 2S -0.03916 0.07582 -0.20737 -0.11972 0.00000 23 3PX -0.00298 0.00591 -0.00400 -0.00509 0.00000 24 3PY -0.00172 0.00341 -0.00509 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06620 0.10804 0.19914 -0.11497 0.00000 27 2S -0.03916 0.07582 0.20737 -0.11972 0.00000 28 3PX 0.00298 -0.00591 -0.00400 0.00509 0.00000 29 3PY -0.00172 0.00341 0.00509 0.00187 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15717 7 3PX 0.00000 0.03246 8 3PY 0.00000 0.00000 0.03246 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00536 0.00000 -0.00575 0.00000 0.00137 11 4YY 0.00536 0.00000 0.00575 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 -0.00664 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.09100 0.00000 0.07148 0.00000 -0.00972 17 2S 0.06341 0.00000 0.07444 0.00000 -0.01120 18 3PX 0.00000 0.00149 0.00000 0.00000 0.00000 19 3PY -0.00570 0.00000 -0.00216 0.00000 0.00020 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09100 -0.06191 -0.03574 0.00000 0.00926 22 2S 0.06341 -0.06446 -0.03722 0.00000 0.00857 23 3PX 0.00494 -0.00124 -0.00158 0.00000 0.00043 24 3PY 0.00285 -0.00158 0.00058 0.00000 -0.00001 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09100 0.06191 -0.03574 0.00000 0.00926 27 2S 0.06341 0.06446 -0.03722 0.00000 0.00857 28 3PX -0.00494 -0.00124 0.00158 0.00000 -0.00043 29 3PY 0.00285 0.00158 0.00058 0.00000 -0.00001 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00004 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01559 -0.00433 0.00000 0.00000 0.00000 17 2S 0.01516 -0.00309 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000 19 3PY -0.00056 0.00028 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00339 -0.00433 0.01265 0.00000 0.00000 22 2S -0.00461 -0.00309 0.01318 0.00000 0.00000 23 3PX -0.00013 -0.00024 0.00025 0.00000 0.00000 24 3PY 0.00019 -0.00014 0.00032 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00339 -0.00433 -0.01265 0.00000 0.00000 27 2S -0.00461 -0.00309 -0.01318 0.00000 0.00000 28 3PX 0.00013 0.00024 0.00025 0.00000 0.00000 29 3PY 0.00019 -0.00014 -0.00032 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21027 17 2S 0.20081 0.19647 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00807 -0.00727 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02584 -0.04506 -0.00285 -0.00095 0.00000 22 2S -0.04506 -0.05956 -0.00297 0.00015 0.00000 23 3PX -0.00061 -0.00162 -0.00006 -0.00008 0.00000 24 3PY 0.00294 0.00249 -0.00007 -0.00014 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04506 0.00285 -0.00095 0.00000 27 2S -0.04506 -0.05956 0.00297 0.00015 0.00000 28 3PX 0.00061 0.00162 -0.00006 0.00008 0.00000 29 3PY 0.00294 0.00249 0.00007 -0.00014 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21027 22 2S 0.20081 0.19647 23 3PX 0.00699 0.00629 0.00028 24 3PY 0.00403 0.00363 0.00012 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04506 0.00224 -0.00200 0.00000 27 2S -0.04506 -0.05956 0.00135 -0.00265 0.00000 28 3PX -0.00224 -0.00135 -0.00019 0.00000 0.00000 29 3PY -0.00200 -0.00265 0.00000 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21027 27 2S 0.20081 0.19647 28 3PX -0.00699 -0.00629 0.00028 29 3PY 0.00403 0.00363 -0.00012 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05024 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33592 4 2PY 0.00000 0.00000 0.00000 0.33592 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15619 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06512 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06512 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00355 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00355 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00722 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00196 0.03034 0.00000 0.09266 0.00000 17 2S -0.00421 0.03986 0.00000 0.08682 0.00000 18 3PX 0.00000 0.00000 0.00071 0.00000 0.00000 19 3PY -0.00013 0.00167 0.00000 0.00216 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00196 0.03034 0.06949 0.02316 0.00000 22 2S -0.00421 0.03986 0.06511 0.02170 0.00000 23 3PX -0.00010 0.00125 0.00079 0.00101 0.00000 24 3PY -0.00003 0.00042 0.00101 0.00006 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00196 0.03034 0.06949 0.02316 0.00000 27 2S -0.00421 0.03986 0.06511 0.02170 0.00000 28 3PX -0.00010 0.00125 0.00079 0.00101 0.00000 29 3PY -0.00003 0.00042 0.00101 0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15717 7 3PX 0.00000 0.03246 8 3PY 0.00000 0.00000 0.03246 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00338 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00338 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00449 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03080 0.00000 0.03288 0.00000 -0.00094 17 2S 0.04375 0.00000 0.04613 0.00000 -0.00395 18 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 19 3PY 0.00074 0.00000 0.00005 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03080 0.02466 0.00822 0.00000 0.00353 22 2S 0.04375 0.03460 0.01153 0.00000 0.00381 23 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 24 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03080 0.02466 0.00822 0.00000 0.00353 27 2S 0.04375 0.03460 0.01153 0.00000 0.00381 28 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 29 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00001 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00742 -0.00042 0.00000 0.00000 0.00000 17 2S 0.00720 -0.00109 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 19 3PY 0.00023 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 22 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 23 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 24 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 27 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 28 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 29 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21027 17 2S 0.13219 0.19647 18 3PX 0.00000 0.00000 0.00007 19 3PY 0.00000 0.00000 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 22 2S -0.00403 -0.01744 0.00010 -0.00001 0.00000 23 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -0.01744 0.00010 -0.00001 0.00000 28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21027 22 2S 0.13219 0.19647 23 3PX 0.00000 0.00000 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -0.01744 0.00009 0.00000 0.00000 28 3PX 0.00001 0.00009 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21027 27 2S 0.13219 0.19647 28 3PX 0.00000 0.00000 0.00028 29 3PY 0.00000 0.00000 0.00000 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59340 3 2PX 0.67456 4 2PY 0.67456 5 2PZ 0.00000 6 3S 0.51260 7 3PX 0.21654 8 3PY 0.21654 9 3PZ 0.00000 10 4XX 0.01591 11 4YY 0.01591 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52493 17 2S 0.50042 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52493 22 2S 0.50042 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52493 27 2S 0.50042 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673019 0.410814 0.410814 0.410814 2 H 0.410814 0.671542 -0.025422 -0.025422 3 H 0.410814 -0.025422 0.671542 -0.025422 4 H 0.410814 -0.025422 -0.025422 0.671542 Mulliken atomic charges: 1 1 B 0.094539 2 H -0.031513 3 H -0.031513 4 H -0.031513 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 33.8257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0171 ZZ= -6.9774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1135 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5341 YYYY= -22.5341 ZZZZ= -6.6224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5114 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426022740926D+00 E-N=-7.542479355671D+01 KE= 2.631792880405D+01 Symmetry A1 KE= 2.486139581288D+01 Symmetry A2 KE= 5.914282394570D-34 Symmetry B1 KE= 1.456532991175D+00 Symmetry B2 KE= 3.774121358614D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771401 10.797555 2 (A1')--O -0.512537 0.904876 3 (E')--O -0.350794 0.728266 4 (E')--O -0.350794 0.728266 5 (A2")--V -0.066053 0.640361 6 (A1')--V 0.168390 0.935058 7 (E')--V 0.179289 0.644594 8 (E')--V 0.179289 0.644594 9 (E')--V 0.381146 1.276271 10 (E')--V 0.381146 1.276271 11 (A2")--V 0.444136 1.575603 12 (A1')--V 0.473842 1.100126 13 (E')--V 0.903286 2.068413 14 (E')--V 0.903286 2.068413 15 (A1')--V 0.913008 2.206180 16 (E")--V 1.170852 1.998405 17 (E")--V 1.170852 1.998405 18 (A1')--V 1.576028 2.551407 19 (E')--V 1.620619 2.662744 20 (E')--V 1.620619 2.662744 21 (A2')--V 2.006181 2.767805 22 (A2")--V 2.211920 2.992405 23 (E")--V 2.392340 3.186747 24 (E")--V 2.392340 3.186747 25 (E')--V 2.552138 3.394151 26 (E')--V 2.552138 3.394151 27 (A1')--V 3.001825 4.298304 28 (E')--V 3.244881 4.546113 29 (E')--V 3.244881 4.546113 30 (A1')--V 3.462671 7.477855 Total kinetic energy from orbitals= 2.631792880405D+01 ******************************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: borane_freq_MO Storage needed: 2904 in NPA, 3721 in NBO ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68891 2 B 1 S Val( 2S) 0.98292 -0.10396 3 B 1 S Ryd( 3S) 0.00000 0.54800 4 B 1 S Ryd( 4S) 0.00000 3.40510 5 B 1 px Val( 2p) 0.85872 0.10695 6 B 1 px Ryd( 3p) 0.00000 0.37501 7 B 1 py Val( 2p) 0.85872 0.10695 8 B 1 py Ryd( 3p) 0.00000 0.37501 9 B 1 pz Val( 2p) 0.00000 -0.03568 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01322 12 B 1 dxz Ryd( 3d) 0.00000 1.39253 13 B 1 dyz Ryd( 3d) 0.00000 1.39253 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01322 15 B 1 dz2 Ryd( 3d) 0.00060 1.67361 16 H 2 S Val( 1S) 1.09852 -0.03979 17 H 2 S Ryd( 2S) 0.00012 0.73981 18 H 2 px Ryd( 2p) 0.00001 2.25982 19 H 2 py Ryd( 2p) 0.00045 2.89181 20 H 2 pz Ryd( 2p) 0.00000 2.18371 21 H 3 S Val( 1S) 1.09852 -0.03979 22 H 3 S Ryd( 2S) 0.00012 0.73981 23 H 3 px Ryd( 2p) 0.00034 2.73381 24 H 3 py Ryd( 2p) 0.00012 2.41782 25 H 3 pz Ryd( 2p) 0.00000 2.18371 26 H 4 S Val( 1S) 1.09852 -0.03979 27 H 4 S Ryd( 2S) 0.00012 0.73981 28 H 4 px Ryd( 2p) 0.00034 2.73381 29 H 4 py Ryd( 2p) 0.00012 2.41782 30 H 4 pz Ryd( 2p) 0.00000 2.18371 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29733 1.99964 2.70037 0.00266 4.70267 H 2 -0.09911 0.00000 1.09852 0.00059 1.09911 H 3 -0.09911 0.00000 1.09852 0.00059 1.09911 H 4 -0.09911 0.00000 1.09852 0.00059 1.09911 ======================================================================= * Total * 0.00000 1.99964 5.99594 0.00442 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9820% of 2) Valence 5.99594 ( 99.9323% of 6) Natural Minimal Basis 7.99558 ( 99.9448% of 8) Natural Rydberg Basis 0.00442 ( 0.0552% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.72) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 7.99444 0.00556 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99480 ( 99.913% of 6) ================== ============================ Total Lewis 7.99444 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00514 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00556 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99827) BD ( 1) B 1 - H 2 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0282 -0.0142 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0202 0.0000 2. (1.99827) BD ( 1) B 1 - H 3 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 3. (1.99827) BD ( 1) B 1 - H 4 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 4. (1.99964) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 15. (0.00001) RY*(10) B 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 16. (0.00013) RY*( 1) H 2 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0000 -0.0690 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 0.52%)p99.99( 99.48%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0598 0.0345 0.0000 21. (0.00000) RY*( 2) H 3 s( 0.39%)p99.99( 99.61%) 22. (0.00001) RY*( 3) H 3 s( 0.13%)p99.99( 99.87%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 -0.0598 0.0345 0.0000 25. (0.00000) RY*( 2) H 4 s( 0.39%)p99.99( 99.61%) 26. (0.00001) RY*( 3) H 4 s( 0.13%)p99.99( 99.87%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00171) BD*( 1) B 1 - H 2 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0282 -0.0142 ( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0202 0.0000 29. (0.00171) BD*( 1) B 1 - H 3 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0142 ( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 30. (0.00171) BD*( 1) B 1 - H 4 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0142 ( 45.04%) -0.6711* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 4. CR ( 1) B 1 / 16. RY*( 1) H 2 0.57 7.45 0.058 4. CR ( 1) B 1 / 20. RY*( 1) H 3 0.57 7.45 0.058 4. CR ( 1) B 1 / 24. RY*( 1) H 4 0.57 7.45 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99827 -0.43089 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99827 -0.43089 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99827 -0.43089 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68893 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54800 6. RY*( 1) B 1 0.00000 3.40510 7. RY*( 2) B 1 0.00000 0.37501 8. RY*( 3) B 1 0.00000 0.37501 9. RY*( 4) B 1 0.00000 -0.03568 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00288 12. RY*( 7) B 1 0.00000 1.39253 13. RY*( 8) B 1 0.00000 1.39253 14. RY*( 9) B 1 0.00000 2.00288 15. RY*( 10) B 1 0.00001 1.66962 16. RY*( 1) H 2 0.00013 0.75929 17. RY*( 2) H 2 0.00001 2.25982 18. RY*( 3) H 2 0.00000 2.86991 19. RY*( 4) H 2 0.00000 2.18371 20. RY*( 1) H 3 0.00013 0.75929 21. RY*( 2) H 3 0.00000 2.71791 22. RY*( 3) H 3 0.00001 2.41182 23. RY*( 4) H 3 0.00000 2.18371 24. RY*( 1) H 4 0.00013 0.75929 25. RY*( 2) H 4 0.00000 2.71791 26. RY*( 3) H 4 0.00001 2.41182 27. RY*( 4) H 4 0.00000 2.18371 28. BD*( 1) B 1 - H 2 0.00171 0.43840 29. BD*( 1) B 1 - H 3 0.00171 0.43840 30. BD*( 1) B 1 - H 4 0.00171 0.43840 ------------------------------- Total Lewis 7.99444 ( 99.9305%) Valence non-Lewis 0.00514 ( 0.0643%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000004653 0.000000000 3 1 0.000004029 -0.000002326 0.000000000 4 1 -0.000004029 -0.000002326 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004653 RMS 0.000002326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004653 RMS 0.000003046 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25234 R2 0.00000 0.25234 R3 0.00000 0.00000 0.25234 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.25234 0.25234 Eigenvalues --- 0.25234 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.00D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25316 0.00000 0.00000 0.00002 0.00002 2.25318 R2 2.25316 0.00000 0.00000 0.00002 0.00002 2.25318 R3 2.25316 0.00000 0.00000 0.00002 0.00002 2.25318 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.286795D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1923 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1923 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192323 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192323 0.000000 3 H 1.192323 2.065165 0.000000 4 H 1.192323 2.065165 2.065165 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192323 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1541957 235.1541957 117.5770979 1|1|UNPC-CHWS-127|FOpt|RB3LYP|6-31G(d,p)|B1H3|AAL109|05-Mar-2012|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||borane_fre q_MO||0,1|B,0.,0.,0.|H,-0.0000000037,1.1923233,0.|H,1.0325822692,-0.59 61616468,0.|H,-1.0325822655,-0.5961616532,0.||Version=IA32W-G09RevB.01 |State=1-A1'|HF=-26.6153236|RMSD=1.319e-009|RMSF=2.326e-006|Dipole=0., 0.,0.|Quadrupole=-0.5054685,-0.5054685,1.010937,0.,0.,0.|PG=D03H [O(B1 ),3C2(H1)]||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 16:52:27 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- borane_freq_MO -------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\aal109\Desktop\Computational Labs\mod2\borane\borane_freq_mo_6_31_g.chk Charge = 0 Multiplicity = 1 B,0,0.,0.,0. H,0,-0.0000000037,1.1923233,0. H,0,1.0325822692,-0.5961616468,0. H,0,-1.0325822655,-0.5961616532,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1923 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1923 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192323 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192323 0.000000 3 H 1.192323 2.065165 0.000000 4 H 1.192323 2.065165 2.065165 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192323 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1541957 235.1541957 117.5770979 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260227409 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 2 8 5 NBsUse= 30 1.00D-06 NBFU= 15 2 8 5 Initial guess read from the checkpoint file: \\icfs7.cc.ic.ac.uk\aal109\Desktop\Computational Labs\mod2\borane\borane_freq_mo_6_31_g.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 0.000000 1.000000 0.000000 Ang= 180.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') 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 ints in memory in canonical form, NReq=1016756. SCF Done: E(RB3LYP) = -26.6153236280 A.U. after 1 cycles Convg = 0.7337D-10 -V/T = 2.0113 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=929335. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 8.58D+00 2.15D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.16D-15 1.11D-08 XBig12= 6.51D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.79D-05 4.87D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.84D-07 5.52D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.70D-10 8.00D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.71D-14 1.08D-07. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 13.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57603 1.62062 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39234 2.39234 Alpha virt. eigenvalues -- 2.55214 2.55214 3.00183 3.24488 3.24488 Alpha virt. eigenvalues -- 3.46267 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 -0.06605 1 1 B 1S 0.99266 -0.19935 0.00000 0.00000 0.00000 2 2S 0.05462 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.40983 0.00000 4 2PY 0.00000 0.00000 0.40983 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48410 6 3S -0.01701 0.27981 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12740 0.00000 8 3PY 0.00000 0.00000 0.12740 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61547 10 4XX -0.00974 0.00898 -0.02255 0.00000 0.00000 11 4YY -0.00974 0.00898 0.02255 0.00000 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.02604 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00070 0.16257 0.28054 0.00000 0.00000 17 2S 0.00307 0.11350 0.29213 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00587 0.00000 19 3PY -0.00031 -0.01021 -0.00846 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16257 -0.14027 0.24296 0.00000 22 2S 0.00307 0.11350 -0.14607 0.25299 0.00000 23 3PX -0.00027 -0.00884 0.00620 -0.00488 0.00000 24 3PY 0.00016 0.00511 0.00228 0.00620 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16257 -0.14027 -0.24296 0.00000 27 2S 0.00307 0.11350 -0.14607 -0.25299 0.00000 28 3PX 0.00027 0.00884 -0.00620 -0.00488 0.00000 29 3PY 0.00016 0.00511 0.00228 -0.00620 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16839 0.17929 0.17929 0.38115 0.38115 1 1 B 1S -0.16530 0.00000 0.00000 0.00000 0.00000 2 2S 0.24494 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.31842 0.00000 -0.98422 4 2PY 0.00000 -0.31842 0.00000 -0.98422 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57142 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.84722 0.00000 1.34061 8 3PY 0.00000 -1.84722 0.00000 1.34061 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00874 -0.02907 0.00000 0.03335 0.00000 11 4YY 0.00874 0.02907 0.00000 -0.03335 0.00000 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03357 0.00000 0.03851 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07811 0.11077 0.00000 -0.22067 0.00000 17 2S -1.26385 1.91876 0.00000 -0.10054 0.00000 18 3PX 0.00000 0.00000 0.02363 0.00000 0.00416 19 3PY -0.00565 0.00364 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12 4ZZ -0.00001 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00742 -0.00042 0.00000 0.00000 0.00000 17 2S 0.00720 -0.00109 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 19 3PY 0.00023 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 22 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 23 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 24 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 27 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 28 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 29 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21027 17 2S 0.13219 0.19647 18 3PX 0.00000 0.00000 0.00007 19 3PY 0.00000 0.00000 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 22 2S -0.00403 -0.01744 0.00010 -0.00001 0.00000 23 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -0.01744 0.00010 -0.00001 0.00000 28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21027 22 2S 0.13219 0.19647 23 3PX 0.00000 0.00000 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -0.01744 0.00009 0.00000 0.00000 28 3PX 0.00001 0.00009 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21027 27 2S 0.13219 0.19647 28 3PX 0.00000 0.00000 0.00028 29 3PY 0.00000 0.00000 0.00000 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59340 3 2PX 0.67456 4 2PY 0.67456 5 2PZ 0.00000 6 3S 0.51260 7 3PX 0.21654 8 3PY 0.21654 9 3PZ 0.00000 10 4XX 0.01591 11 4YY 0.01591 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52493 17 2S 0.50042 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52493 22 2S 0.50042 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52493 27 2S 0.50042 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673019 0.410814 0.410814 0.410814 2 H 0.410814 0.671542 -0.025422 -0.025422 3 H 0.410814 -0.025422 0.671542 -0.025422 4 H 0.410814 -0.025422 -0.025422 0.671542 Mulliken atomic charges: 1 1 B 0.094539 2 H -0.031513 3 H -0.031513 4 H -0.031513 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.513680 2 H -0.171219 3 H -0.171225 4 H -0.171225 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00001 Electronic spatial extent (au): = 33.8257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0171 ZZ= -6.9774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1135 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5341 YYYY= -22.5341 ZZZZ= -6.6224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5114 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426022740926D+00 E-N=-7.542479354638D+01 KE= 2.631792879849D+01 Symmetry A1 KE= 2.486139580873D+01 Symmetry A2 KE= 5.914282385892D-34 Symmetry B1 KE= 1.456532989760D+00 Symmetry B2 KE= 3.774121357093D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771401 10.797555 2 (A1')--O -0.512537 0.904876 3 (E')--O -0.350794 0.728266 4 (E')--O -0.350794 0.728266 5 (A2")--V -0.066053 0.640361 6 (A1')--V 0.168390 0.935058 7 (E')--V 0.179289 0.644594 8 (E')--V 0.179289 0.644594 9 (E')--V 0.381146 1.276271 10 (E')--V 0.381146 1.276271 11 (A2")--V 0.444136 1.575603 12 (A1')--V 0.473842 1.100126 13 (E')--V 0.903286 2.068413 14 (E')--V 0.903286 2.068413 15 (A1')--V 0.913008 2.206180 16 (E")--V 1.170852 1.998405 17 (E")--V 1.170852 1.998405 18 (A1')--V 1.576028 2.551407 19 (E')--V 1.620619 2.662744 20 (E')--V 1.620619 2.662744 21 (A2')--V 2.006181 2.767805 22 (A2")--V 2.211920 2.992405 23 (E")--V 2.392340 3.186747 24 (E")--V 2.392340 3.186747 25 (E')--V 2.552138 3.394151 26 (E')--V 2.552138 3.394151 27 (A1')--V 3.001825 4.298304 28 (E')--V 3.244881 4.546113 29 (E')--V 3.244881 4.546113 30 (A1')--V 3.462671 7.477855 Total kinetic energy from orbitals= 2.631792879849D+01 Exact polarizability: 15.869 0.000 15.869 0.000 0.000 8.184 Approx polarizability: 18.730 0.000 18.730 0.000 0.000 10.593 ******************************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: borane_freq_MO Storage needed: 2904 in NPA, 3721 in NBO ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68891 2 B 1 S Val( 2S) 0.98292 -0.10396 3 B 1 S Ryd( 3S) 0.00000 0.54800 4 B 1 S Ryd( 4S) 0.00000 3.40510 5 B 1 px Val( 2p) 0.85872 0.10695 6 B 1 px Ryd( 3p) 0.00000 0.37501 7 B 1 py Val( 2p) 0.85872 0.10695 8 B 1 py Ryd( 3p) 0.00000 0.37501 9 B 1 pz Val( 2p) 0.00000 -0.03568 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01322 12 B 1 dxz Ryd( 3d) 0.00000 1.39253 13 B 1 dyz Ryd( 3d) 0.00000 1.39253 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01322 15 B 1 dz2 Ryd( 3d) 0.00060 1.67361 16 H 2 S Val( 1S) 1.09852 -0.03979 17 H 2 S Ryd( 2S) 0.00012 0.73981 18 H 2 px Ryd( 2p) 0.00001 2.25982 19 H 2 py Ryd( 2p) 0.00045 2.89181 20 H 2 pz Ryd( 2p) 0.00000 2.18371 21 H 3 S Val( 1S) 1.09852 -0.03979 22 H 3 S Ryd( 2S) 0.00012 0.73981 23 H 3 px Ryd( 2p) 0.00034 2.73381 24 H 3 py Ryd( 2p) 0.00012 2.41782 25 H 3 pz Ryd( 2p) 0.00000 2.18371 26 H 4 S Val( 1S) 1.09852 -0.03979 27 H 4 S Ryd( 2S) 0.00012 0.73981 28 H 4 px Ryd( 2p) 0.00034 2.73381 29 H 4 py Ryd( 2p) 0.00012 2.41782 30 H 4 pz Ryd( 2p) 0.00000 2.18371 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29733 1.99964 2.70037 0.00266 4.70267 H 2 -0.09911 0.00000 1.09852 0.00059 1.09911 H 3 -0.09911 0.00000 1.09852 0.00059 1.09911 H 4 -0.09911 0.00000 1.09852 0.00059 1.09911 ======================================================================= * Total * 0.00000 1.99964 5.99594 0.00442 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9820% of 2) Valence 5.99594 ( 99.9323% of 6) Natural Minimal Basis 7.99558 ( 99.9448% of 8) Natural Rydberg Basis 0.00442 ( 0.0552% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.72) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 7.99444 0.00556 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99480 ( 99.913% of 6) ================== ============================ Total Lewis 7.99444 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00514 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00556 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99827) BD ( 1) B 1 - H 2 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0282 -0.0142 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0202 0.0000 2. (1.99827) BD ( 1) B 1 - H 3 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 3. (1.99827) BD ( 1) B 1 - H 4 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 4. (1.99964) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 15. (0.00001) RY*(10) B 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 16. (0.00013) RY*( 1) H 2 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0000 -0.0690 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 0.52%)p99.99( 99.48%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 -0.0598 0.0345 0.0000 21. (0.00000) RY*( 2) H 3 s( 0.39%)p99.99( 99.61%) 22. (0.00001) RY*( 3) H 3 s( 0.13%)p99.99( 99.87%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0598 0.0345 0.0000 25. (0.00000) RY*( 2) H 4 s( 0.39%)p99.99( 99.61%) 26. (0.00001) RY*( 3) H 4 s( 0.13%)p99.99( 99.87%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00171) BD*( 1) B 1 - H 2 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0282 -0.0142 ( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0202 0.0000 29. (0.00171) BD*( 1) B 1 - H 3 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0142 ( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 30. (0.00171) BD*( 1) B 1 - H 4 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0142 ( 45.04%) -0.6711* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 4. CR ( 1) B 1 / 16. RY*( 1) H 2 0.57 7.45 0.058 4. CR ( 1) B 1 / 20. RY*( 1) H 3 0.57 7.45 0.058 4. CR ( 1) B 1 / 24. RY*( 1) H 4 0.57 7.45 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99827 -0.43089 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99827 -0.43089 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99827 -0.43089 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68893 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54800 6. RY*( 1) B 1 0.00000 3.40510 7. RY*( 2) B 1 0.00000 0.37501 8. RY*( 3) B 1 0.00000 0.37501 9. RY*( 4) B 1 0.00000 -0.03568 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00288 12. RY*( 7) B 1 0.00000 1.39253 13. RY*( 8) B 1 0.00000 1.39253 14. RY*( 9) B 1 0.00000 2.00288 15. RY*( 10) B 1 0.00001 1.66962 16. RY*( 1) H 2 0.00013 0.75929 17. RY*( 2) H 2 0.00001 2.25982 18. RY*( 3) H 2 0.00000 2.86991 19. RY*( 4) H 2 0.00000 2.18371 20. RY*( 1) H 3 0.00013 0.75929 21. RY*( 2) H 3 0.00000 2.71791 22. RY*( 3) H 3 0.00001 2.41182 23. RY*( 4) H 3 0.00000 2.18371 24. RY*( 1) H 4 0.00013 0.75929 25. RY*( 2) H 4 0.00000 2.71791 26. RY*( 3) H 4 0.00001 2.41182 27. RY*( 4) H 4 0.00000 2.18371 28. BD*( 1) B 1 - H 2 0.00171 0.43840 29. BD*( 1) B 1 - H 3 0.00171 0.43840 30. BD*( 1) B 1 - H 4 0.00171 0.43840 ------------------------------- Total Lewis 7.99444 ( 99.9305%) Valence non-Lewis 0.00514 ( 0.0643%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9004 -0.7267 -0.0054 6.8087 12.2888 12.3217 Low frequencies --- 1163.0007 1213.1856 1213.1882 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" E' E' Frequencies -- 1163.0007 1213.1856 1213.1882 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9986 0.9601 0.9601 IR Inten -- 92.5478 14.0553 14.0589 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00 4 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00 4 5 6 A1' E' E' Frequencies -- 2582.2613 2715.4299 2715.4311 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9595 4.8976 4.8976 IR Inten -- 0.0000 126.3307 126.3211 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.67471 7.67471 15.34943 X -0.33101 0.94363 0.00000 Y 0.94363 0.33101 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28561 11.28561 5.64280 Rotational constants (GHZ): 235.15420 235.15420 117.57710 Zero-point vibrational energy 69398.3 (Joules/Mol) 16.58660 (Kcal/Mol) Vibrational temperatures: 1673.30 1745.50 1745.51 3715.29 3906.89 (Kelvin) 3906.89 Zero-point correction= 0.026432 (Hartree/Particle) Thermal correction to Energy= 0.029316 Thermal correction to Enthalpy= 0.030260 Thermal correction to Gibbs Free Energy= 0.008881 Sum of electronic and zero-point Energies= -26.588891 Sum of electronic and thermal Energies= -26.586007 Sum of electronic and thermal Enthalpies= -26.585063 Sum of electronic and thermal Free Energies= -26.606443 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.396 6.587 44.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.006 Vibrational 16.619 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.822265D-04 -4.084988 -9.406033 Total V=0 0.118321D+09 8.073061 18.588910 Vib (Bot) 0.701516D-12 -12.153962 -27.985533 Vib (V=0) 0.100945D+01 0.004087 0.009410 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567288D+02 1.753803 4.038282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000004652 0.000000000 3 1 0.000004029 -0.000002326 0.000000000 4 1 -0.000004029 -0.000002326 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004652 RMS 0.000002326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004652 RMS 0.000003046 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: R1 R2 R3 A1 A2 R1 0.25066 R2 0.00183 0.25066 R3 0.00183 0.00183 0.25066 A1 0.00425 0.00425 -0.00850 0.05659 A2 0.00425 -0.00850 0.00425 -0.02830 0.05659 A3 -0.00850 0.00425 0.00425 -0.02829 -0.02829 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05659 D1 0.00000 0.05137 ITU= 0 Eigenvalues --- 0.05137 0.08390 0.08390 0.24982 0.24982 Eigenvalues --- 0.25432 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.49D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25316 0.00000 0.00000 0.00002 0.00002 2.25318 R2 2.25316 0.00000 0.00000 0.00002 0.00002 2.25318 R3 2.25316 0.00000 0.00000 0.00002 0.00002 2.25318 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.276586D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1923 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1923 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-127|Freq|RB3LYP|6-31G(d,p)|B1H3|AAL109|05-Mar-2012|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq|| borane_freq_MO||0,1|B,0.,0.,0.|H,-0.0000000037,1.1923233,0.|H,1.032582 2692,-0.5961616468,0.|H,-1.0325822655,-0.5961616532,0.||Version=IA32W- G09RevB.01|State=1-A1'|HF=-26.6153236|RMSD=7.337e-011|RMSF=2.326e-006| ZeroPoint=0.0264324|Thermal=0.0293163|Dipole=0.,0.,0.|DipoleDeriv=0.53 3272,0.,0.,0.,0.53322,0.,0.,0.,0.4745483,-0.0877065,0.,0.,0.,-0.267777 7,0.,0.,0.,-0.1581719,-0.2227713,0.0779645,0.,0.0779566,-0.1327228,0., 0.,0.,-0.15818,-0.2227713,-0.0779645,0.,-0.0779566,-0.1327228,0.,0.,0. ,-0.15818|Polar=15.8690362,0.,15.8691293,0.,0.,8.1841799|PG=D03H [O(B1 ),3C2(H1)]|NImag=0||0.41907290,0.,0.41907277,0.,0.,0.12140938,-0.04035 402,0.,0.,0.03343953,0.,-0.23903112,0.,0.,0.25066477,0.,0.,-0.04047237 ,0.,0.,0.01349463,-0.18936064,0.08603006,0.,0.00345658,-0.00124881,0., 0.19635846,0.08602972,-0.09002206,0.,0.01730966,-0.00581616,0.,-0.0940 6129,0.08774584,0.,0.,-0.04047044,0.,0.,0.01348887,0.,0.,0.01349463,-0 .18936064,-0.08603006,0.,0.00345658,0.00124881,0.,-0.01045253,-0.00927 923,0.,0.19635846,-0.08602972,-0.09002206,0.,-0.01730966,-0.00581616,0 .,0.00927923,0.00809294,0.,0.09406129,0.08774584,0.,0.,-0.04047044,0., 0.,0.01348887,0.,0.,0.01348887,0.,0.,0.01349463||0.,0.,0.,0.,-0.000004 65,0.,-0.00000403,0.00000233,0.,0.00000403,0.00000233,0.|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 16:52:33 2012.