Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4420. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\NEW B3H TRIAL\K N_BH3_631G_MO.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------------ BH3 Optimisation (6-31G) ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00002 0. H 0.45059 1.1039 0. H 0.73069 -0.94217 0. H -1.18128 -0.16182 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000017 0.000000 2 1 0 0.450587 1.103902 0.000000 3 1 0 0.730692 -0.942166 0.000000 4 1 0 -1.181279 -0.161820 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192306 0.000000 3 H 1.192316 2.065152 0.000000 4 H 1.192313 2.065197 2.065084 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000017 0.000000 2 1 0 -0.450587 1.103902 0.000000 3 1 0 -0.730692 -0.942166 0.000000 4 1 0 1.181279 -0.161820 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1737655 235.1437100 117.5793684 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260944424 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=991291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153236341 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35080 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16840 0.17928 0.17930 0.38114 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90327 0.90331 Alpha virt. eigenvalues -- 0.91302 1.17084 1.17086 1.57604 1.62059 Alpha virt. eigenvalues -- 1.62067 2.00618 2.21193 2.39232 2.39238 Alpha virt. eigenvalues -- 2.55212 2.55220 3.00185 3.24488 3.24494 Alpha virt. eigenvalues -- 3.46266 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -6.77140 -0.51254 -0.35080 -0.35079 -0.06605 1 1 B 1S 0.99266 -0.19935 0.00000 0.00000 0.00000 2 2S 0.05462 0.33252 0.00001 0.00001 0.00000 3 2PX 0.00000 0.00000 -0.22734 0.34099 0.00000 4 2PY 0.00000 -0.00001 0.34100 0.22734 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48410 6 3S -0.01701 0.27980 0.00001 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.07067 0.10601 0.00000 8 3PY 0.00000 0.00000 0.10599 0.07067 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61547 10 4XX -0.00974 0.00898 -0.01893 0.01226 0.00000 11 4YY -0.00974 0.00898 0.01893 -0.01226 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.01415 -0.02186 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 0.27492 0.05588 0.00000 17 2S 0.00307 0.11350 0.28627 0.05819 0.00000 18 3PX 0.00012 0.00386 0.00205 0.00596 0.00000 19 3PY -0.00029 -0.00946 -0.00812 0.00061 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16257 -0.08907 -0.26603 0.00000 22 2S 0.00307 0.11350 -0.09275 -0.27702 0.00000 23 3PX 0.00019 0.00626 -0.00604 -0.00345 0.00000 24 3PY 0.00025 0.00807 0.00128 -0.00748 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16257 -0.18585 0.21015 0.00000 27 2S 0.00307 0.11350 -0.19353 0.21884 0.00000 28 3PX -0.00031 -0.01012 0.00615 -0.00575 0.00000 29 3PY 0.00004 0.00139 0.00359 0.00471 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 6 7 8 9 10 V V V V V Eigenvalues -- 0.16840 0.17928 0.17930 0.38114 0.38115 1 1 B 1S -0.16530 0.00008 -0.00010 0.00000 0.00000 2 2S 0.24495 -0.00013 0.00016 -0.00005 -0.00005 3 2PX 0.00003 0.26897 0.17043 0.61984 -0.76452 4 2PY 0.00023 0.17042 -0.26898 -0.76450 -0.61985 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57147 -0.00129 0.00153 0.00000 0.00002 7 3PX 0.00019 1.56028 0.98876 -0.84432 1.04126 8 3PY 0.00129 0.98859 -1.56053 1.04141 0.84424 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00875 -0.01637 -0.02402 0.02956 -0.01544 11 4YY 0.00874 0.01636 0.02404 -0.02957 0.01543 12 4ZZ 0.02881 -0.00001 0.00002 0.00000 0.00000 13 4XY 0.00003 0.02775 -0.01889 0.01783 0.03413 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 -0.07818 -0.01950 0.10898 -0.21123 -0.06390 17 2S -1.26508 -0.33764 1.88810 -0.09627 -0.02908 18 3PX 0.00214 0.02177 0.00250 -0.01539 -0.00063 19 3PY -0.00523 0.00820 0.00489 0.03452 0.01208 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07802 0.10424 -0.03763 0.05027 0.21486 22 2S -1.26265 1.80537 -0.65219 0.02296 0.09782 23 3PX 0.00345 0.00423 0.01832 0.00231 0.02430 24 3PY 0.00447 -0.00763 -0.01264 0.00959 0.02979 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07810 -0.08464 -0.07146 0.16094 -0.15098 27 2S -1.26389 -1.46577 -1.23824 0.07339 -0.06868 28 3PX -0.00559 -0.00069 -0.00478 -0.02813 0.02716 29 3PY 0.00078 0.01547 -0.01757 0.00673 -0.00066 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.44414 0.47384 0.90327 0.90331 0.91302 1 1 B 1S 0.00000 -0.03927 0.00004 -0.00005 0.05073 2 2S 0.00000 -1.49865 -0.00124 0.00145 -1.40816 3 2PX 0.00000 0.00000 -0.49746 -0.32201 0.00011 4 2PY 0.00000 0.00004 -0.32199 0.49748 0.00082 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74754 0.00296 -0.00348 3.38220 7 3PX 0.00000 0.00000 1.22572 0.79347 -0.00026 8 3PY 0.00000 -0.00023 0.79337 -1.22587 -0.00206 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14030 0.20590 0.30843 0.15914 11 4YY 0.00000 -0.14031 -0.20563 -0.30874 0.15888 12 4ZZ 0.00000 0.04425 -0.00022 0.00026 -0.26095 13 4XY 0.00000 0.00001 -0.35633 0.23759 0.00054 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 0.15731 -0.82952 0.61123 17 2S 0.00000 -0.36572 -0.35009 1.84598 -1.40403 18 3PX 0.00000 0.00165 -0.05045 0.02010 -0.02006 19 3PY 0.00000 -0.00404 -0.00509 -0.07359 0.04924 20 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28178 -0.79569 0.27805 0.61322 22 2S 0.00000 -0.36597 1.77054 -0.61868 -1.40849 23 3PX 0.00000 0.00267 0.03159 -0.05248 -0.03272 24 3PY 0.00000 0.00344 0.06742 0.00858 -0.04214 25 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28177 0.63997 0.54961 0.61224 27 2S 0.00000 -0.36587 -1.42412 -1.22299 -1.40629 28 3PX 0.00000 -0.00432 0.05350 0.05481 0.05278 29 3PY 0.00000 0.00059 -0.03992 0.03037 -0.00716 30 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.17084 1.17086 1.57604 1.62059 1.62067 1 1 B 1S 0.00000 0.00000 0.06778 0.00002 -0.00001 2 2S 0.00000 0.00000 -0.01254 -0.00004 0.00002 3 2PX 0.00000 0.00000 0.00000 0.10397 0.15532 4 2PY 0.00000 0.00000 0.00006 -0.15534 0.10396 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57334 -0.00009 0.00006 7 3PX 0.00000 0.00000 0.00000 0.22497 0.33602 8 3PY 0.00000 0.00000 0.00018 -0.33613 0.22489 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42606 0.58744 0.37893 11 4YY 0.00000 0.00000 -0.42589 -0.58765 -0.37879 12 4ZZ 0.00000 0.00000 1.08900 0.00028 -0.00018 13 4XY 0.00000 0.00000 -0.00023 0.43747 -0.67843 14 4XZ -0.48403 0.72179 0.00000 0.00000 0.00000 15 4YZ 0.72178 0.48404 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41344 0.73040 -0.14987 17 2S 0.00000 0.00000 0.00187 -0.11143 0.02290 18 3PX 0.00000 0.00000 -0.02886 -0.10912 -0.24637 19 3PY 0.00000 0.00000 0.07065 0.11608 -0.13353 20 3PZ 0.22312 0.04597 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41385 -0.23529 0.70726 22 2S 0.00000 0.00000 0.00187 0.03588 -0.10802 23 3PX 0.00000 0.00000 -0.04678 -0.18377 -0.15917 24 3PY 0.00000 0.00000 -0.06039 0.20315 -0.05882 25 3PZ -0.07175 -0.21621 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41370 -0.49472 -0.55764 27 2S 0.00000 0.00000 0.00187 0.07546 0.08518 28 3PX 0.00000 0.00000 0.07565 -0.07093 -0.13811 29 3PY 0.00000 0.00000 -0.01042 0.22437 -0.17151 30 3PZ -0.15138 0.17023 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 2.00618 2.21193 2.39232 2.39238 2.55212 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 0.00001 0.00000 0.00000 0.00000 -0.24773 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.16556 5 2PZ 0.00000 -0.17267 -0.00001 0.00001 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX -0.00007 0.00000 0.00000 0.00000 -0.39730 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.26552 9 3PZ 0.00000 -0.20020 -0.00001 0.00002 0.00000 10 4XX -0.00005 0.00000 0.00000 0.00000 0.18694 11 4YY 0.00005 0.00000 0.00000 0.00000 -0.18703 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00002 0.00000 0.00000 0.00000 -0.33435 14 4XZ 0.00000 0.00000 0.51578 0.33634 0.00000 15 4YZ 0.00000 -0.00004 0.33632 -0.51581 0.00000 16 2 H 1S -0.00003 0.00000 0.00000 0.00000 -0.02895 17 2S 0.00001 0.00000 0.00000 0.00000 0.11869 18 3PX -0.53503 0.00000 0.00000 0.00000 0.75812 19 3PY -0.21842 0.00000 0.00000 0.00000 0.23533 20 3PZ 0.00000 0.60461 -0.15874 0.82418 0.00000 21 3 H 1S -0.00004 0.00000 0.00000 0.00000 0.13715 22 2S 0.00001 0.00000 0.00000 0.00000 -0.56208 23 3PX 0.45679 0.00000 0.00000 0.00000 0.00280 24 3PY -0.35421 0.00000 0.00000 0.00000 -0.41313 25 3PZ 0.00000 0.60445 0.79323 -0.27466 0.00000 26 4 H 1S 0.00007 0.00000 0.00000 0.00000 -0.10819 27 2S -0.00002 0.00000 0.00000 0.00000 0.44345 28 3PX 0.07851 0.00000 0.00000 0.00000 -0.18125 29 3PY 0.57263 0.00000 0.00000 0.00000 0.56521 30 3PZ 0.00000 0.60452 -0.63437 -0.54968 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.55220 3.00185 3.24488 3.24494 3.46266 1 1 B 1S 0.00001 -0.13586 -0.00007 0.00005 -0.45577 2 2S -0.00001 1.19265 0.00061 -0.00044 4.04083 3 2PX -0.16558 0.00000 -0.54025 -0.81289 -0.00001 4 2PY 0.24775 -0.00024 0.81293 -0.54023 -0.00010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84629 0.00020 -0.00014 0.72676 7 3PX -0.26557 0.00000 -0.10039 -0.15106 0.00000 8 3PY 0.39738 -0.00013 0.15105 -0.10039 -0.00002 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.28965 0.13898 -0.78988 -0.51278 -2.35323 11 4YY -0.28950 0.13892 0.78950 0.51308 -2.35336 12 4ZZ 0.00002 -0.79557 -0.00033 0.00024 -1.89166 13 4XY 0.21593 0.00007 -0.59221 0.91197 0.00019 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 0.14161 -0.24763 -0.65064 0.13127 0.31093 17 2S -0.58065 -0.45649 -0.38372 0.07744 -0.16882 18 3PX 0.02286 -0.27968 -0.45506 -0.19502 0.11405 19 3PY 0.37178 0.68525 0.95588 -0.30993 -0.27951 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.04574 -0.24777 0.21161 -0.62909 0.31074 22 2S 0.18749 -0.45677 0.12472 -0.37087 -0.16888 23 3PX 0.67140 -0.45385 -0.01678 -0.70269 0.18491 24 3PY -0.38368 -0.58515 0.44797 -0.74815 0.23835 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.09587 -0.24772 0.43891 0.49789 0.31082 27 2S 0.39306 -0.45666 0.25875 0.29360 -0.16885 28 3PX -0.30694 0.73353 -0.67543 -0.82853 -0.29898 29 3PY -0.56765 -0.10044 0.32246 -0.08914 0.04088 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 0.33593 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14533 0.18422 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10443 0.00001 0.00000 8 3PY 0.00000 0.00000 0.00001 0.10442 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02293 0.00491 0.01696 -0.00734 0.00000 11 4YY -0.02293 0.00491 -0.01697 0.00734 0.00000 12 4ZZ -0.01481 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00848 -0.01959 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 0.10805 -0.08690 0.21290 0.00000 17 2S -0.03916 0.07582 -0.09048 0.22169 0.00000 18 3PX -0.00130 0.00258 0.00313 0.00411 0.00000 19 3PY 0.00319 -0.00632 0.00411 -0.00526 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06620 0.10804 -0.14093 -0.18171 0.00000 22 2S -0.03915 0.07582 -0.14675 -0.18921 0.00000 23 3PX -0.00211 0.00418 0.00040 -0.00569 0.00000 24 3PY -0.00272 0.00539 -0.00569 -0.00253 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06620 0.10804 0.22783 -0.03120 0.00000 27 2S -0.03916 0.07582 0.23724 -0.03248 0.00000 28 3PX 0.00341 -0.00676 -0.00672 0.00158 0.00000 29 3PY -0.00047 0.00093 0.00158 0.00459 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15716 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 0.00527 -0.00228 0.00000 0.00137 11 4YY 0.00536 -0.00527 0.00228 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 -0.00264 -0.00609 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 -0.02701 0.06618 0.00000 -0.00610 17 2S 0.06342 -0.02812 0.06891 0.00000 -0.00743 18 3PX 0.00216 0.00097 0.00128 0.00000 0.00014 19 3PY -0.00528 0.00128 -0.00164 0.00000 0.00016 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09100 -0.04381 -0.05649 0.00000 -0.00021 22 2S 0.06341 -0.04562 -0.05882 0.00000 -0.00130 23 3PX 0.00350 0.00012 -0.00177 0.00000 0.00025 24 3PY 0.00451 -0.00177 -0.00079 0.00000 -0.00009 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09100 0.07082 -0.00969 0.00000 0.01512 27 2S 0.06341 0.07375 -0.01009 0.00000 0.01467 28 3PX -0.00565 -0.00209 0.00049 0.00000 -0.00055 29 3PY 0.00077 0.00049 0.00143 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 -0.00004 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 0.01197 -0.00433 -0.01022 0.00000 0.00000 17 2S 0.01139 -0.00309 -0.01065 0.00000 0.00000 18 3PX 0.00000 -0.00011 -0.00032 0.00000 0.00000 19 3PY -0.00049 0.00026 0.00020 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00608 -0.00433 0.01415 0.00000 0.00000 22 2S 0.00526 -0.00309 0.01474 0.00000 0.00000 23 3PX -0.00004 -0.00017 0.00032 0.00000 0.00000 24 3PY 0.00037 -0.00022 0.00029 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00925 -0.00433 -0.00393 0.00000 0.00000 27 2S -0.01071 -0.00309 -0.00409 0.00000 0.00000 28 3PX 0.00020 0.00028 0.00008 0.00000 0.00000 29 3PY 0.00004 -0.00004 -0.00031 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 0.19646 18 3PX 0.00305 0.00275 0.00011 19 3PY -0.00747 -0.00673 -0.00010 0.00031 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02584 -0.04505 -0.00228 -0.00195 0.00000 22 2S -0.04505 -0.05956 -0.00281 -0.00098 0.00000 23 3PX -0.00167 -0.00244 -0.00002 -0.00002 0.00000 24 3PY 0.00249 0.00170 -0.00002 -0.00018 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04505 0.00300 0.00020 0.00000 27 2S -0.04505 -0.05955 0.00269 0.00126 0.00000 28 3PX -0.00055 0.00055 -0.00012 0.00008 0.00000 29 3PY 0.00295 0.00292 0.00008 -0.00008 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 0.00494 0.00445 0.00018 24 3PY 0.00638 0.00574 0.00014 0.00025 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04506 0.00283 -0.00100 0.00000 27 2S -0.04506 -0.05956 0.00225 -0.00194 0.00000 28 3PX -0.00132 -0.00025 -0.00016 -0.00006 0.00000 29 3PY -0.00270 -0.00296 -0.00006 -0.00004 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 -0.00799 -0.00720 0.00035 29 3PY 0.00110 0.00099 -0.00004 0.00007 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 0.33593 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15618 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 0.01323 0.07943 0.00000 17 2S -0.00421 0.03986 0.01240 0.07442 0.00000 18 3PX -0.00002 0.00024 0.00025 0.00066 0.00000 19 3PY -0.00011 0.00143 0.00066 0.00129 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00196 0.03034 0.03480 0.05786 0.00000 22 2S -0.00421 0.03986 0.03261 0.05421 0.00000 23 3PX -0.00005 0.00063 -0.00001 0.00126 0.00000 24 3PY -0.00008 0.00104 0.00126 0.00035 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00196 0.03034 0.09095 0.00171 0.00000 27 2S -0.00421 0.03986 0.08522 0.00160 0.00000 28 3PX -0.00013 0.00164 0.00204 0.00010 0.00000 29 3PY 0.00000 0.00003 0.00010 0.00064 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15716 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 0.00469 0.02818 0.00000 -0.00092 17 2S 0.04375 0.00659 0.03954 0.00000 -0.00275 18 3PX 0.00011 0.00013 0.00008 0.00000 -0.00001 19 3PY 0.00064 0.00008 0.00000 0.00000 -0.00003 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03079 0.01235 0.02053 0.00000 -0.00005 22 2S 0.04375 0.01733 0.02881 0.00000 -0.00052 23 3PX 0.00028 0.00001 0.00016 0.00000 0.00000 24 3PY 0.00046 0.00016 -0.00004 0.00000 -0.00002 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03079 0.03227 0.00061 0.00000 0.00709 27 2S 0.04375 0.04528 0.00085 0.00000 0.00693 28 3PX 0.00073 0.00005 0.00001 0.00000 0.00021 29 3PY 0.00001 0.00001 0.00023 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 0.00505 -0.00042 0.00235 0.00000 0.00000 17 2S 0.00521 -0.00109 0.00079 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 19 3PY 0.00014 -0.00002 0.00005 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00203 -0.00042 0.00450 0.00000 0.00000 22 2S 0.00226 -0.00109 0.00151 0.00000 0.00000 23 3PX -0.00001 -0.00001 0.00003 0.00000 0.00000 24 3PY 0.00005 -0.00002 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00042 0.00035 0.00000 0.00000 27 2S -0.00380 -0.00109 0.00012 0.00000 0.00000 28 3PX -0.00002 -0.00002 0.00001 0.00000 0.00000 29 3PY 0.00000 0.00000 -0.00008 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 0.19646 18 3PX 0.00000 0.00000 0.00011 19 3PY 0.00000 0.00000 0.00000 0.00031 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00403 0.00000 0.00001 0.00000 22 2S -0.00403 -0.01744 0.00003 0.00007 0.00000 23 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00011 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 0.00014 -0.00005 0.00000 28 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00012 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 0.00018 24 3PY 0.00000 0.00000 0.00000 0.00025 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 0.00014 -0.00005 0.00000 28 3PX 0.00001 0.00002 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00008 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 0.00035 29 3PY 0.00000 0.00000 0.00000 0.00007 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59341 3 2PX 0.67456 4 2PY 0.67457 5 2PZ 0.00000 6 3S 0.51259 7 3PX 0.21655 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 0.50041 18 3PX 0.00170 19 3PY 0.00447 20 3PZ 0.00000 21 3 H 1S 0.52493 22 2S 0.50042 23 3PX 0.00260 24 3PY 0.00357 25 3PZ 0.00000 26 4 H 1S 0.52493 27 2S 0.50042 28 3PX 0.00495 29 3PY 0.00122 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673009 0.410817 0.410815 0.410816 2 H 0.410817 0.671535 -0.025421 -0.025418 3 H 0.410815 -0.025421 0.671549 -0.025426 4 H 0.410816 -0.025418 -0.025426 0.671544 Mulliken charges: 1 1 B 0.094543 2 H -0.031512 3 H -0.031516 4 H -0.031515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8254 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= -9.0171 YY= -9.0170 ZZ= -6.9774 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6798 ZZ= 1.3598 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1042 YYY= 0.0451 ZZZ= 0.0000 XYY= -0.1042 XXY= -0.0450 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5337 YYYY= -22.5339 ZZZZ= -6.6224 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5112 XXZZ= -5.0904 YYZZ= -5.0904 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.426094442443D+00 E-N=-7.542496519957D+01 KE= 2.631796383919D+01 Symmetry A' KE= 2.631796383919D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.771397 10.797554 2 O -0.512538 0.904883 3 O -0.350804 0.728274 4 O -0.350786 0.728271 5 V -0.066052 0.640363 6 V 0.168395 0.935054 7 V 0.179282 0.644587 8 V 0.179303 0.644594 9 V 0.381143 1.276248 10 V 0.381148 1.276280 11 V 0.444139 1.575600 12 V 0.473841 1.100120 13 V 0.903272 2.068374 14 V 0.903310 2.068461 15 V 0.913017 2.206191 16 V 1.170844 1.998401 17 V 1.170860 1.998411 18 V 1.576037 2.551423 19 V 1.620592 2.662721 20 V 1.620669 2.662806 21 V 2.006181 2.767807 22 V 2.211926 2.992415 23 V 2.392322 3.186726 24 V 2.392380 3.186793 25 V 2.552117 3.394132 26 V 2.552199 3.394220 27 V 3.001850 4.298285 28 V 3.244878 4.546130 29 V 3.244937 4.546194 30 V 3.462662 7.477891 Total kinetic energy from orbitals= 2.631796383919D+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: BH3 Optimisation (6-31G) Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68890 2 B 1 S Val( 2S) 0.98292 -0.10395 3 B 1 S Ryd( 3S) 0.00000 0.54800 4 B 1 S Ryd( 4S) 0.00000 3.40509 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 0.10697 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 2.01326 12 B 1 dxz Ryd( 3d) 0.00000 1.39253 13 B 1 dyz Ryd( 3d) 0.00000 1.39254 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01322 15 B 1 dz2 Ryd( 3d) 0.00060 1.67362 16 H 2 S Val( 1S) 1.09852 -0.03978 17 H 2 S Ryd( 2S) 0.00012 0.73981 18 H 2 px Ryd( 2p) 0.00007 2.35008 19 H 2 py Ryd( 2p) 0.00039 2.80157 20 H 2 pz Ryd( 2p) 0.00000 2.18371 21 H 3 S Val( 1S) 1.09853 -0.03978 22 H 3 S Ryd( 2S) 0.00012 0.73982 23 H 3 px Ryd( 2p) 0.00018 2.49719 24 H 3 py Ryd( 2p) 0.00029 2.65446 25 H 3 pz Ryd( 2p) 0.00000 2.18372 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) 0.00044 2.88018 29 H 4 py Ryd( 2p) 0.00002 2.27147 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 -0.09912 0.00000 1.09853 0.00059 1.09912 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 ( 99.931% 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 ( 0.069% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99827) BD ( 1) B 1 - H 2 ( 45.04%) 0.6711* B 1 s( 33.32%)p 2.00( 66.58%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.3084 0.0000 0.7555 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 -0.0202 -0.0142 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0077 -0.0187 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 -0.5001 0.0000 -0.6448 0.0000 0.0000 0.0000 0.0274 0.0000 0.0000 -0.0070 -0.0142 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0124 0.0160 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 0.8085 0.0000 -0.1107 0.0000 0.0000 0.0000 -0.0076 0.0000 0.0000 0.0272 -0.0142 ( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0201 0.0027 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 0.0260 -0.0639 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.07%)p99.99( 99.93%) 18. (0.00000) RY*( 3) H 2 s( 0.44%)p99.99( 99.56%) 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 0.0424 0.0545 0.0000 21. (0.00001) RY*( 2) H 3 s( 0.20%)p99.99( 99.80%) 22. (0.00000) RY*( 3) H 3 s( 0.32%)p99.99( 99.68%) 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 -0.0684 0.0092 0.0000 25. (0.00000) RY*( 2) H 4 s( 0.51%)p99.99( 99.49%) 26. (0.00001) RY*( 3) H 4 s( 0.01%)p 1.00( 99.99%) 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( 33.32%)p 2.00( 66.58%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.3084 0.0000 0.7555 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 -0.0202 -0.0142 ( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0077 -0.0187 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 -0.5001 0.0000 -0.6448 0.0000 0.0000 0.0000 0.0274 0.0000 0.0000 -0.0070 -0.0142 ( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0124 0.0160 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 0.8085 0.0000 -0.1107 0.0000 0.0000 0.0000 -0.0076 0.0000 0.0000 0.0272 -0.0142 ( 45.04%) -0.6711* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0201 0.0027 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 -0.43090 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99827 -0.43088 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 3.40509 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 2.00292 12. RY*( 7) B 1 0.00000 1.39253 13. RY*( 8) B 1 0.00000 1.39254 14. RY*( 9) B 1 0.00000 2.00288 15. RY*( 10) B 1 0.00001 1.66963 16. RY*( 1) H 2 0.00013 0.75927 17. RY*( 2) H 2 0.00001 2.34657 18. RY*( 3) H 2 0.00000 2.78320 19. RY*( 4) H 2 0.00000 2.18371 20. RY*( 1) H 3 0.00013 0.75930 21. RY*( 2) H 3 0.00001 2.48964 22. RY*( 3) H 3 0.00000 2.64010 23. RY*( 4) H 3 0.00000 2.18372 24. RY*( 1) H 4 0.00013 0.75929 25. RY*( 2) H 4 0.00000 2.85872 26. RY*( 3) H 4 0.00001 2.27103 27. RY*( 4) H 4 0.00000 2.18371 28. BD*( 1) B 1 - H 2 0.00171 0.43842 29. BD*( 1) B 1 - H 3 0.00171 0.43841 30. BD*( 1) B 1 - H 4 0.00171 0.43842 ------------------------------- 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 1|1| IMPERIAL COLLEGE-CHWS-287|SP|RB3LYP|6-31G(d,p)|B1H3|KN812|15-Oct- 2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||BH3 Optim isation (6-31G)||0,1|B,0,0.,0.00001669,0.|H,0,0.45058723,1.10390245,0. |H,0,0.73069172,-0.94216595,0.|H,0,-1.18127895,-0.16181996,0.||Version =EM64W-G09RevD.01|State=1-A'|HF=-26.6153236|RMSD=6.631e-009|Dipole=-0. 0000022,0.000026,0.|Quadrupole=-0.5055107,-0.5054321,1.0109428,0.00008 96,0.,0.|PG=CS [SG(B1H3)]||@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 15 11:52:23 2014.