Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7664. 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 14-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\gc517\Desktop\CompLabII\GC_BH3_sym_opt_forced_2.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq rb3lyp/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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------------- BH3 frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.18154 0. H 1.02325 -0.59077 0. H -1.02325 -0.59077 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1815 estimate D2E/DX2 ! ! R2 R(1,3) 1.1815 estimate D2E/DX2 ! ! R3 R(1,4) 1.1815 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 1.181542 0.000000 3 1 0 1.023246 -0.590771 0.000000 4 1 0 -1.023246 -0.590771 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.181542 0.000000 3 H 1.181543 2.046491 0.000000 4 H 1.181543 2.046491 2.046492 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 1.181542 0.000000 3 1 0 1.023245 -0.590771 0.000000 4 1 0 -1.023245 -0.590771 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 239.4652313 239.4652313 119.7326157 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4937834968 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 4.08D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 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 (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'. Keep R1 ints in memory in symmetry-blocked form, NReq=992019. 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) = -26.6151622196 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0100 ********************************************************************** 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 -- -6.76802 -0.51421 -0.35188 -0.35188 Alpha virt. eigenvalues -- -0.06563 0.17307 0.18183 0.18183 0.37974 Alpha virt. eigenvalues -- 0.37974 0.44497 0.47103 0.90802 0.90802 Alpha virt. eigenvalues -- 0.92039 1.17078 1.17078 1.58473 1.63195 Alpha virt. eigenvalues -- 1.63195 2.00606 2.21764 2.40308 2.40308 Alpha virt. eigenvalues -- 2.57083 2.57083 3.02519 3.26953 3.26953 Alpha virt. eigenvalues -- 3.45348 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.76802 -0.51421 -0.35188 -0.35188 -0.06563 1 1 B 1S 0.99262 -0.20004 0.00000 0.00000 0.00000 2 2S 0.05484 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41160 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.41160 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48337 6 3S -0.01711 0.27648 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12647 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12647 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61594 10 4XX -0.00986 0.00877 0.00000 -0.02250 0.00000 11 4YY -0.00986 0.00877 0.00000 0.02250 0.00000 12 4ZZ -0.01023 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02598 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 -0.00067 0.16350 0.00000 0.28114 0.00000 17 2S 0.00311 0.11310 0.00000 0.29030 0.00000 18 3PX 0.00000 0.00000 0.00596 0.00000 0.00000 19 3PY -0.00037 -0.01035 0.00000 -0.00858 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01437 21 3 H 1S -0.00067 0.16350 0.24348 -0.14057 0.00000 22 2S 0.00311 0.11310 0.25141 -0.14515 0.00000 23 3PX -0.00032 -0.00896 -0.00495 0.00630 0.00000 24 3PY 0.00019 0.00517 0.00630 0.00232 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01437 26 4 H 1S -0.00067 0.16350 -0.24348 -0.14057 0.00000 27 2S 0.00311 0.11310 -0.25141 -0.14515 0.00000 28 3PX 0.00032 0.00896 -0.00495 -0.00630 0.00000 29 3PY 0.00019 0.00517 -0.00630 0.00232 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01437 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.17307 0.18183 0.18183 0.37974 0.37974 1 1 B 1S -0.16401 0.00000 0.00000 0.00000 0.00000 2 2S 0.24449 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.30989 0.00000 -0.98013 4 2PY 0.00000 -0.30989 0.00000 -0.98013 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.64127 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.88128 0.00000 1.31688 8 3PY 0.00000 -1.88128 0.00000 1.31688 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00938 -0.02946 0.00000 0.03187 0.00000 11 4YY 0.00938 0.02946 0.00000 -0.03187 0.00000 12 4ZZ 0.02901 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03401 0.00000 0.03680 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 -0.07509 0.11031 0.00000 -0.22230 0.00000 17 2S -1.29235 1.95332 0.00000 -0.07383 0.00000 18 3PX 0.00000 0.00000 0.02369 0.00000 0.00329 19 3PY -0.00529 0.00337 0.00000 0.03848 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07509 -0.05515 -0.09553 0.11115 -0.19252 22 2S -1.29235 -0.97666 -1.69163 0.03692 -0.06394 23 3PX -0.00458 -0.01172 0.00340 -0.01524 0.02968 24 3PY 0.00264 -0.01693 0.01172 0.01209 -0.01524 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07509 -0.05515 0.09553 0.11115 0.19252 27 2S -1.29235 -0.97666 1.69163 0.03692 0.06394 28 3PX 0.00458 0.01172 0.00340 0.01524 0.02968 29 3PY 0.00264 -0.01693 -0.01172 0.01209 0.01524 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 -- 0.44497 0.47103 0.90802 0.90802 0.92039 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05138 2 2S 0.00000 -1.49461 0.00000 0.00000 -1.40958 3 2PX 0.00000 0.00000 0.00000 0.59455 0.00000 4 2PY 0.00000 0.00000 0.59455 0.00000 0.00000 5 2PZ 1.17903 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.77288 0.00000 0.00000 3.42520 7 3PX 0.00000 0.00000 0.00000 -1.47959 0.00000 8 3PY 0.00000 0.00000 -1.47959 0.00000 0.00000 9 3PZ -1.12321 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.13986 0.37777 0.00000 0.16291 11 4YY 0.00000 -0.13986 -0.37777 0.00000 0.16291 12 4ZZ 0.00000 0.04378 0.00000 0.00000 -0.26888 13 4XY 0.00000 0.00000 0.00000 0.43622 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 -0.27938 -0.83594 0.00000 0.61069 17 2S 0.00000 -0.37654 1.89488 0.00000 -1.41929 18 3PX 0.00000 0.00000 0.00000 0.05083 0.00000 19 3PY 0.00000 -0.00591 -0.08207 0.00000 0.05611 20 3PZ 0.01395 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.27938 0.41797 -0.72395 0.61069 22 2S 0.00000 -0.37654 -0.94744 1.64102 -1.41929 23 3PX 0.00000 -0.00511 0.05755 -0.04885 0.04859 24 3PY 0.00000 0.00295 0.01760 0.05755 -0.02805 25 3PZ 0.01395 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.27938 0.41797 0.72395 0.61069 27 2S 0.00000 -0.37654 -0.94744 -1.64102 -1.41929 28 3PX 0.00000 0.00511 -0.05755 -0.04885 -0.04859 29 3PY 0.00000 0.00295 0.01760 -0.05755 -0.02805 30 3PZ 0.01395 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.17078 1.17078 1.58473 1.63195 1.63195 1 1 B 1S 0.00000 0.00000 0.06947 0.00000 0.00000 2 2S 0.00000 0.00000 -0.03183 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.20590 4 2PY 0.00000 0.00000 0.00000 -0.20590 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.56942 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.39560 8 3PY 0.00000 0.00000 0.00000 -0.39560 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42719 0.69584 0.00000 11 4YY 0.00000 0.00000 -0.42719 -0.69584 0.00000 12 4ZZ 0.00000 0.00000 1.09261 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.80349 14 4XZ 0.00000 0.86728 0.00000 0.00000 0.00000 15 4YZ 0.86728 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.42244 0.75657 0.00000 17 2S 0.00000 0.00000 0.00080 -0.12082 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.28750 19 3PY 0.00000 0.00000 0.07555 0.15330 0.00000 20 3PZ 0.22709 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.42244 -0.37829 0.65521 22 2S 0.00000 0.00000 0.00080 0.06041 -0.10463 23 3PX 0.00000 0.00000 0.06542 0.05811 0.18685 24 3PY 0.00000 0.00000 -0.03777 0.25395 0.05811 25 3PZ -0.11355 0.19667 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.42244 -0.37829 -0.65521 27 2S 0.00000 0.00000 0.00080 0.06041 0.10463 28 3PX 0.00000 0.00000 -0.06542 -0.05811 0.18685 29 3PY 0.00000 0.00000 -0.03777 0.25395 -0.05811 30 3PZ -0.11355 -0.19667 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00606 2.21764 2.40308 2.40308 2.57083 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 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.31124 5 2PZ 0.00000 -0.18353 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 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.47296 9 3PZ 0.00000 -0.19675 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.35417 11 4YY 0.00000 0.00000 0.00000 0.00000 0.35417 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.62496 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.62496 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14519 17 2S 0.00000 0.00000 0.00000 0.00000 0.59714 18 3PX 0.57806 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.34740 20 3PZ 0.00000 0.60552 0.00000 0.84289 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07260 22 2S 0.00000 0.00000 0.00000 0.00000 -0.29857 23 3PX -0.28903 0.00000 0.00000 0.00000 0.50057 24 3PY -0.50062 0.00000 0.00000 0.00000 0.51961 25 3PZ 0.00000 0.60552 0.72997 -0.42145 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07260 27 2S 0.00000 0.00000 0.00000 0.00000 -0.29857 28 3PX -0.28903 0.00000 0.00000 0.00000 -0.50057 29 3PY 0.50062 0.00000 0.00000 0.00000 0.51961 30 3PZ 0.00000 0.60552 -0.72997 -0.42145 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.57083 3.02519 3.26953 3.26953 3.45348 1 1 B 1S 0.00000 -0.12168 0.00000 0.00000 -0.45984 2 2S 0.00000 1.13985 0.00000 0.00000 4.05020 3 2PX -0.31124 0.00000 0.00000 -1.01220 0.00000 4 2PY 0.00000 0.00000 1.01220 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.81552 0.00000 0.00000 0.76558 7 3PX -0.47296 0.00000 0.00000 -0.17104 0.00000 8 3PY 0.00000 0.00000 0.17104 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.19975 -0.96113 0.00000 -2.35271 11 4YY 0.00000 0.19975 0.96113 0.00000 -2.35271 12 4ZZ 0.00000 -0.75445 0.00000 0.00000 -1.90502 13 4XY -0.40896 0.00000 0.00000 1.10982 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 -0.27184 -0.69829 0.00000 0.31612 17 2S 0.00000 -0.45164 -0.38678 0.00000 -0.18672 18 3PX 0.80862 0.00000 0.00000 -0.31101 0.00000 19 3PY 0.00000 0.75417 1.08746 0.00000 -0.28343 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.12574 -0.27184 0.34914 0.60473 0.31612 22 2S 0.51714 -0.45164 0.19339 0.33496 -0.18672 23 3PX -0.05840 0.65313 -0.33621 -0.89334 -0.24546 24 3PY 0.50057 -0.37708 0.50512 0.33621 0.14171 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.12574 -0.27184 0.34914 -0.60473 0.31612 27 2S -0.51714 -0.45164 0.19339 -0.33496 -0.18672 28 3PX -0.05840 -0.65313 0.33621 -0.89334 0.24546 29 3PY -0.50057 -0.37708 0.50512 -0.33621 0.14171 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05064 2 2S -0.02416 0.22715 3 2PX 0.00000 0.00000 0.33883 4 2PY 0.00000 0.00000 0.00000 0.33883 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14459 0.18199 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10411 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10411 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02308 0.00475 0.00000 -0.01852 0.00000 11 4YY -0.02308 0.00475 0.00000 0.01852 0.00000 12 4ZZ -0.01496 -0.01000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02139 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 -0.06674 0.10866 0.00000 0.23144 0.00000 17 2S -0.03908 0.07555 0.00000 0.23898 0.00000 18 3PX 0.00000 0.00000 0.00491 0.00000 0.00000 19 3PY 0.00340 -0.00692 0.00000 -0.00706 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06674 0.10866 0.20043 -0.11572 0.00000 22 2S -0.03908 0.07555 0.20696 -0.11949 0.00000 23 3PX 0.00295 -0.00600 -0.00407 0.00518 0.00000 24 3PY -0.00170 0.00346 0.00518 0.00191 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06674 0.10866 -0.20043 -0.11572 0.00000 27 2S -0.03908 0.07555 -0.20696 -0.11949 0.00000 28 3PX -0.00295 0.00600 -0.00407 -0.00518 0.00000 29 3PY -0.00170 0.00346 -0.00518 0.00191 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15347 7 3PX 0.00000 0.03199 8 3PY 0.00000 0.00000 0.03199 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00519 0.00000 -0.00569 0.00000 0.00136 11 4YY 0.00519 0.00000 0.00569 0.00000 -0.00066 12 4ZZ -0.00703 0.00000 0.00000 0.00000 -0.00003 13 4XY 0.00000 -0.00657 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 0.09043 0.00000 0.07111 0.00000 -0.00977 17 2S 0.06243 0.00000 0.07343 0.00000 -0.01114 18 3PX 0.00000 0.00151 0.00000 0.00000 0.00000 19 3PY -0.00571 0.00000 -0.00217 0.00000 0.00021 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09043 0.06158 -0.03556 0.00000 0.00921 22 2S 0.06243 0.06359 -0.03671 0.00000 0.00845 23 3PX -0.00494 -0.00125 0.00159 0.00000 -0.00043 24 3PY 0.00285 0.00159 0.00059 0.00000 -0.00002 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09043 -0.06158 -0.03556 0.00000 0.00921 27 2S 0.06243 -0.06359 -0.03671 0.00000 0.00845 28 3PX 0.00494 -0.00125 -0.00159 0.00000 0.00043 29 3PY 0.00285 -0.00159 0.00059 0.00000 -0.00002 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00136 12 4ZZ -0.00003 0.00057 13 4XY 0.00000 0.00000 0.00135 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 0.01553 -0.00435 0.00000 0.00000 0.00000 17 2S 0.01499 -0.00308 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 -0.00345 -0.00435 -0.01265 0.00000 0.00000 22 2S -0.00461 -0.00308 -0.01306 0.00000 0.00000 23 3PX 0.00013 0.00025 0.00026 0.00000 0.00000 24 3PY 0.00019 -0.00014 -0.00033 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00345 -0.00435 0.01265 0.00000 0.00000 27 2S -0.00461 -0.00308 0.01306 0.00000 0.00000 28 3PX -0.00013 -0.00025 0.00026 0.00000 0.00000 29 3PY 0.00019 -0.00014 0.00033 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 0.21155 17 2S 0.20021 0.19415 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00821 -0.00732 0.00000 0.00036 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02558 -0.04464 0.00290 -0.00097 0.00000 22 2S -0.04464 -0.05868 0.00300 0.00015 0.00000 23 3PX 0.00061 0.00163 -0.00006 0.00008 0.00000 24 3PY 0.00300 0.00252 0.00008 -0.00015 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02558 -0.04464 -0.00290 -0.00097 0.00000 27 2S -0.04464 -0.05868 -0.00300 0.00015 0.00000 28 3PX -0.00061 -0.00163 -0.00006 -0.00008 0.00000 29 3PY 0.00300 0.00252 -0.00008 -0.00015 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21155 22 2S 0.20021 0.19415 23 3PX -0.00711 -0.00634 0.00029 24 3PY 0.00410 0.00366 -0.00013 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02558 -0.04464 -0.00229 -0.00203 0.00000 27 2S -0.04464 -0.05868 -0.00137 -0.00267 0.00000 28 3PX 0.00229 0.00137 -0.00019 0.00000 0.00000 29 3PY -0.00203 -0.00267 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 0.21155 27 2S 0.20021 0.19415 28 3PX 0.00711 0.00634 0.00029 29 3PY 0.00410 0.00366 0.00013 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 2.05064 2 2S -0.00538 0.22715 3 2PX 0.00000 0.00000 0.33883 4 2PY 0.00000 0.00000 0.00000 0.33883 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02873 0.15429 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06493 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06493 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00210 0.00343 0.00000 0.00000 0.00000 11 4YY -0.00210 0.00343 0.00000 0.00000 0.00000 12 4ZZ -0.00136 -0.00723 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 -0.00208 0.03115 0.00000 0.09472 0.00000 17 2S -0.00426 0.04012 0.00000 0.08677 0.00000 18 3PX 0.00000 0.00000 0.00074 0.00000 0.00000 19 3PY -0.00014 0.00172 0.00000 0.00221 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00208 0.03115 0.07104 0.02368 0.00000 22 2S -0.00426 0.04012 0.06508 0.02169 0.00000 23 3PX -0.00010 0.00129 0.00080 0.00104 0.00000 24 3PY -0.00003 0.00043 0.00104 0.00007 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00208 0.03115 0.07104 0.02368 0.00000 27 2S -0.00426 0.04012 0.06508 0.02169 0.00000 28 3PX -0.00010 0.00129 0.00080 0.00104 0.00000 29 3PY -0.00003 0.00043 0.00104 0.00007 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15347 7 3PX 0.00000 0.03199 8 3PY 0.00000 0.00000 0.03199 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00327 0.00000 0.00000 0.00000 0.00136 11 4YY 0.00327 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00443 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 0.03090 0.00000 0.03273 0.00000 -0.00097 17 2S 0.04335 0.00000 0.04539 0.00000 -0.00398 18 3PX 0.00000 0.00025 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 0.03090 0.02455 0.00818 0.00000 0.00357 22 2S 0.04335 0.03404 0.01135 0.00000 0.00379 23 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 24 3PY 0.00019 0.00013 0.00007 0.00000 -0.00001 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03090 0.02455 0.00818 0.00000 0.00357 27 2S 0.04335 0.03404 0.01135 0.00000 0.00379 28 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 29 3PY 0.00019 0.00013 0.00007 0.00000 -0.00001 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00136 12 4ZZ -0.00001 0.00057 13 4XY 0.00000 0.00000 0.00135 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 0.00751 -0.00043 0.00000 0.00000 0.00000 17 2S 0.00717 -0.00110 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 19 3PY 0.00023 -0.00003 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00067 -0.00043 0.00364 0.00000 0.00000 22 2S -0.00178 -0.00110 0.00119 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 -0.00067 -0.00043 0.00364 0.00000 0.00000 27 2S -0.00178 -0.00110 0.00119 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 0.21155 17 2S 0.13180 0.19415 18 3PX 0.00000 0.00000 0.00007 19 3PY 0.00000 0.00000 0.00000 0.00036 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00014 -0.00413 0.00001 0.00000 0.00000 22 2S -0.00413 -0.01757 0.00010 -0.00001 0.00000 23 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00015 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00014 -0.00413 0.00001 0.00000 0.00000 27 2S -0.00413 -0.01757 0.00010 -0.00001 0.00000 28 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00015 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 0.21155 22 2S 0.13180 0.19415 23 3PX 0.00000 0.00000 0.00029 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 -0.00014 -0.00413 0.00001 0.00000 0.00000 27 2S -0.00413 -0.01757 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 0.21155 27 2S 0.13180 0.19415 28 3PX 0.00000 0.00000 0.00029 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 1.99152 2 2S 0.59464 3 2PX 0.68042 4 2PY 0.68042 5 2PZ 0.00000 6 3S 0.50614 7 3PX 0.21454 8 3PY 0.21454 9 3PZ 0.00000 10 4XX 0.01565 11 4YY 0.01565 12 4ZZ -0.01716 13 4XY 0.01107 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52834 17 2S 0.49621 18 3PX 0.00119 19 3PY 0.00512 20 3PZ 0.00000 21 3 H 1S 0.52834 22 2S 0.49621 23 3PX 0.00414 24 3PY 0.00217 25 3PZ 0.00000 26 4 H 1S 0.52834 27 2S 0.49621 28 3PX 0.00414 29 3PY 0.00217 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.669458 0.412654 0.412654 0.412654 2 H 0.412654 0.669734 -0.025764 -0.025764 3 H 0.412654 -0.025764 0.669734 -0.025764 4 H 0.412654 -0.025764 -0.025764 0.669734 Mulliken charges: 1 1 B 0.092579 2 H -0.030860 3 H -0.030860 4 H -0.030860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.4702 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= -8.9812 YY= -8.9812 ZZ= -6.9398 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6805 YY= -0.6805 ZZ= 1.3609 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1041 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1041 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.1897 YYYY= -22.1897 ZZZZ= -6.5579 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.3966 XXZZ= -5.0143 YYZZ= -5.0143 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.493783496766D+00 E-N=-7.558671436272D+01 KE= 2.635092014154D+01 Symmetry A1 KE= 2.488294666081D+01 Symmetry A2 KE= 6.134380676862D-34 Symmetry B1 KE= 1.467973480737D+00 Symmetry B2 KE= 3.847424180049D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.768018 10.796570 2 (A1')--O -0.514213 0.910917 3 (E')--O -0.351882 0.733987 4 (E')--O -0.351882 0.733987 5 (A2")--V -0.065629 0.639736 6 (A1')--V 0.173070 0.928461 7 (E')--V 0.181832 0.638640 8 (E')--V 0.181832 0.638640 9 (E')--V 0.379740 1.272248 10 (E')--V 0.379740 1.272248 11 (A2")--V 0.444971 1.575525 12 (A1')--V 0.471035 1.095457 13 (E')--V 0.908019 2.072698 14 (E')--V 0.908019 2.072698 15 (A1')--V 0.920386 2.217952 16 (E")--V 1.170780 1.999540 17 (E")--V 1.170780 1.999540 18 (A1')--V 1.584730 2.566547 19 (E')--V 1.631951 2.681437 20 (E')--V 1.631951 2.681437 21 (A2')--V 2.006063 2.769971 22 (A2")--V 2.217640 3.002137 23 (E")--V 2.403080 3.198739 24 (E")--V 2.403080 3.198739 25 (E')--V 2.570826 3.418359 26 (E')--V 2.570826 3.418359 27 (A1')--V 3.025190 4.278188 28 (E')--V 3.269529 4.591899 29 (E')--V 3.269529 4.591899 30 (A1')--V 3.453476 7.515184 Total kinetic energy from orbitals= 2.635092014154D+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 frequency and MOs Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68346 2 B 1 S Val( 2S) 0.97634 -0.09560 3 B 1 S Ryd( 3S) 0.00000 0.54981 4 B 1 S Ryd( 4S) 0.00000 3.39770 5 B 1 px Val( 2p) 0.86068 0.11315 6 B 1 px Ryd( 3p) 0.00000 0.37371 7 B 1 py Val( 2p) 0.86068 0.11315 8 B 1 py Ryd( 3p) 0.00000 0.37371 9 B 1 pz Ryd( 2p) 0.00000 -0.03430 10 B 1 pz Val( 3p) 0.00000 0.41587 11 B 1 dxy Ryd( 3d) 0.00101 2.03500 12 B 1 dxz Ryd( 3d) 0.00000 1.39729 13 B 1 dyz Ryd( 3d) 0.00000 1.39729 14 B 1 dx2y2 Ryd( 3d) 0.00101 2.03500 15 B 1 dz2 Ryd( 3d) 0.00060 1.68136 16 H 2 S Val( 1S) 1.09942 -0.03532 17 H 2 S Ryd( 2S) 0.00013 0.73876 18 H 2 px Ryd( 2p) 0.00001 2.26730 19 H 2 py Ryd( 2p) 0.00046 2.90865 20 H 2 pz Ryd( 2p) 0.00000 2.18952 21 H 3 S Val( 1S) 1.09942 -0.03532 22 H 3 S Ryd( 2S) 0.00013 0.73876 23 H 3 px Ryd( 2p) 0.00034 2.74831 24 H 3 py Ryd( 2p) 0.00012 2.42764 25 H 3 pz Ryd( 2p) 0.00000 2.18952 26 H 4 S Val( 1S) 1.09942 -0.03532 27 H 4 S Ryd( 2S) 0.00013 0.73876 28 H 4 px Ryd( 2p) 0.00034 2.74831 29 H 4 py Ryd( 2p) 0.00012 2.42764 30 H 4 pz Ryd( 2p) 0.00000 2.18952 WARNING: Population inversion found on atom B 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.30005 1.99964 2.69770 0.00262 4.69995 H 2 -0.10002 0.00000 1.09942 0.00059 1.10002 H 3 -0.10002 0.00000 1.09942 0.00059 1.10002 H 4 -0.10002 0.00000 1.09942 0.00059 1.10002 ======================================================================= * Total * 0.00000 1.99964 5.99596 0.00440 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9820% of 2) Valence 5.99596 ( 99.9326% of 6) Natural Minimal Basis 7.99560 ( 99.9450% of 8) Natural Rydberg Basis 0.00440 ( 0.0550% 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 7.99512 0.00488 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99548 ( 99.925% of 6) ================== ============================ Total Lewis 7.99512 ( 99.939% of 8) ----------------------------------------------------- Valence non-Lewis 0.00446 ( 0.056% of 8) Rydberg non-Lewis 0.00043 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00488 ( 0.061% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99849) BD ( 1) B 1 - H 2 ( 45.00%) 0.6708* 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 -0.0280 -0.0142 ( 55.00%) 0.7416* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0000 -0.0204 0.0000 2. (1.99849) BD ( 1) B 1 - H 3 ( 45.00%) 0.6708* 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 -0.0242 0.0000 0.0000 0.0140 -0.0142 ( 55.00%) 0.7416* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 -0.0176 0.0102 0.0000 3. (1.99849) BD ( 1) B 1 - H 4 ( 45.00%) 0.6708* 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 0.0242 0.0000 0.0000 0.0140 -0.0142 ( 55.00%) 0.7416* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0176 0.0102 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( 99.60%)p 0.00( 0.40%) -0.0011 0.9980 0.0000 -0.0632 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( 0.44%)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( 99.60%)p 0.00( 0.40%) -0.0011 0.9980 -0.0547 0.0316 0.0000 21. (0.00000) RY*( 2) H 3 s( 0.33%)p99.99( 99.67%) 22. (0.00001) RY*( 3) H 3 s( 0.11%)p99.99( 99.89%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 99.60%)p 0.00( 0.40%) -0.0011 0.9980 0.0547 0.0316 0.0000 25. (0.00000) RY*( 2) H 4 s( 0.33%)p99.99( 99.67%) 26. (0.00001) RY*( 3) H 4 s( 0.11%)p99.99( 99.89%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00149) BD*( 1) B 1 - H 2 ( 55.00%) 0.7416* 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 -0.0280 -0.0142 ( 45.00%) -0.6708* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0000 -0.0204 0.0000 29. (0.00149) BD*( 1) B 1 - H 3 ( 55.00%) 0.7416* 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 -0.0242 0.0000 0.0000 0.0140 -0.0142 ( 45.00%) -0.6708* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 -0.0176 0.0102 0.0000 30. (0.00149) BD*( 1) B 1 - H 4 ( 55.00%) 0.7416* 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 0.0242 0.0000 0.0000 0.0140 -0.0142 ( 45.00%) -0.6708* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0176 0.0102 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) B 1 / 16. RY*( 1) H 2 0.57 7.44 0.058 4. CR ( 1) B 1 / 20. RY*( 1) H 3 0.57 7.44 0.058 4. CR ( 1) B 1 / 24. RY*( 1) H 4 0.57 7.44 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 1.99849 -0.43294 2. BD ( 1) B 1 - H 3 1.99849 -0.43294 3. BD ( 1) B 1 - H 4 1.99849 -0.43294 4. CR ( 1) B 1 1.99964 -6.68349 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54981 6. RY*( 1) B 1 0.00000 3.39770 7. RY*( 2) B 1 0.00000 0.37371 8. RY*( 3) B 1 0.00000 0.37371 9. RY*( 4) B 1 0.00000 -0.03430 10. RY*( 5) B 1 0.00000 0.41587 11. RY*( 6) B 1 0.00000 2.02440 12. RY*( 7) B 1 0.00000 1.39729 13. RY*( 8) B 1 0.00000 1.39729 14. RY*( 9) B 1 0.00000 2.02440 15. RY*( 10) B 1 0.00001 1.67723 16. RY*( 1) H 2 0.00013 0.75660 17. RY*( 2) H 2 0.00001 2.26730 18. RY*( 3) H 2 0.00000 2.88829 19. RY*( 4) H 2 0.00000 2.18952 20. RY*( 1) H 3 0.00013 0.75660 21. RY*( 2) H 3 0.00000 2.73348 22. RY*( 3) H 3 0.00001 2.42211 23. RY*( 4) H 3 0.00000 2.18952 24. RY*( 1) H 4 0.00013 0.75660 25. RY*( 2) H 4 0.00000 2.73348 26. RY*( 3) H 4 0.00001 2.42211 27. RY*( 4) H 4 0.00000 2.18952 28. BD*( 1) B 1 - H 2 0.00149 0.45217 29. BD*( 1) B 1 - H 3 0.00149 0.45217 30. BD*( 1) B 1 - H 4 0.00149 0.45217 ------------------------------- Total Lewis 7.99512 ( 99.9389%) Valence non-Lewis 0.00446 ( 0.0557%) Rydberg non-Lewis 0.00043 ( 0.0053%) ------------------------------- 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 0.000000001 0.005322964 0.000000000 3 1 0.004609821 -0.002661483 0.000000000 4 1 -0.004609823 -0.002661481 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005322964 RMS 0.002661482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005322964 RMS 0.003484698 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26063 R2 0.00000 0.26063 R3 0.00000 0.00000 0.26063 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 0.26063 0.26063 Eigenvalues --- 0.26063 RFO step: Lambda=-3.25729884D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01335350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.28D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23279 0.00532 0.00000 0.02040 0.02040 2.25319 R2 2.23279 0.00532 0.00000 0.02040 0.02040 2.25319 R3 2.23279 0.00532 0.00000 0.02040 0.02040 2.25319 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 0.005323 0.000450 NO RMS Force 0.003485 0.000300 NO Maximum Displacement 0.020398 0.001800 NO RMS Displacement 0.013353 0.001200 NO Predicted change in Energy=-1.630685D-04 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 1.192336 0.000000 3 1 0 1.032593 -0.596168 0.000000 4 1 0 -1.032593 -0.596168 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192336 0.000000 3 H 1.192336 2.065187 0.000000 4 H 1.192336 2.065187 2.065187 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 1.192336 0.000000 3 1 0 1.032593 -0.596168 0.000000 4 1 0 -1.032593 -0.596168 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1491647 235.1491647 117.5745824 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4259433022 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 4.19D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\gc517\Desktop\CompLabII\GC_BH3_sym_opt_forced_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=992019. 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) = -26.6153236281 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0113 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 -0.000001477 0.000000000 3 1 -0.000001279 0.000000738 0.000000000 4 1 0.000001279 0.000000738 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001477 RMS 0.000000738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001477 RMS 0.000000967 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.61D-04 DEPred=-1.63D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 5.0454D-01 1.0599D-01 Trust test= 9.90D-01 RLast= 3.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26076 R2 0.00013 0.26076 R3 0.00013 0.00013 0.26076 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= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.16000 0.26063 0.26063 Eigenvalues --- 0.26103 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00028. Iteration 1 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.90D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25319 0.00000 -0.00001 0.00000 -0.00001 2.25318 R2 2.25319 0.00000 -0.00001 0.00000 -0.00001 2.25318 R3 2.25319 0.00000 -0.00001 0.00000 -0.00001 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 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.252701D-11 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 1.192336 0.000000 3 1 0 1.032593 -0.596168 0.000000 4 1 0 -1.032593 -0.596168 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192336 0.000000 3 H 1.192336 2.065187 0.000000 4 H 1.192336 2.065187 2.065187 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 1.192336 0.000000 3 1 0 1.032593 -0.596168 0.000000 4 1 0 -1.032593 -0.596168 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1491647 235.1491647 117.5745824 ********************************************************************** 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 -0.51253 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16838 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47385 0.90328 0.90328 Alpha virt. eigenvalues -- 0.91300 1.17085 1.17085 1.57602 1.62061 Alpha virt. eigenvalues -- 1.62061 2.00618 2.21191 2.39233 2.39233 Alpha virt. eigenvalues -- 2.55212 2.55212 3.00180 3.24485 3.24485 Alpha virt. eigenvalues -- 3.46268 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77140 -0.51253 -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 0.40983 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40983 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 0.12740 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12740 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61547 10 4XX -0.00974 0.00898 0.00000 -0.02255 0.00000 11 4YY -0.00974 0.00898 0.00000 0.02255 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02604 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 -0.00070 0.16257 0.00000 0.28054 0.00000 17 2S 0.00307 0.11350 0.00000 0.29213 0.00000 18 3PX 0.00000 0.00000 0.00586 0.00000 0.00000 19 3PY -0.00031 -0.01021 0.00000 -0.00846 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16257 0.24296 -0.14027 0.00000 22 2S 0.00307 0.11350 0.25300 -0.14607 0.00000 23 3PX -0.00027 -0.00884 -0.00488 0.00620 0.00000 24 3PY 0.00016 0.00511 0.00620 0.00228 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16257 -0.24296 -0.14027 0.00000 27 2S 0.00307 0.11350 -0.25300 -0.14607 0.00000 28 3PX 0.00027 0.00884 -0.00488 -0.00620 0.00000 29 3PY 0.00016 0.00511 -0.00620 0.00228 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 -- 0.16838 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 0.31843 0.00000 -0.98423 0.00000 4 2PY 0.00000 0.00000 -0.31843 0.00000 -0.98423 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57134 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.84718 0.00000 1.34063 0.00000 8 3PY 0.00000 0.00000 -1.84718 0.00000 1.34063 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 -1.26381 0.00000 1.91872 0.00000 -0.10057 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 -1.26381 -1.66166 -0.95936 -0.08710 0.05029 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 -1.26381 1.66166 -0.95936 0.08710 0.05029 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 0.47385 0.90328 0.90328 0.91300 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05073 2 2S 0.00000 -1.49867 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 2.74749 0.00000 0.00000 3.38209 7 3PX 0.00000 0.00000 -1.46012 0.00000 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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 0.67455 4 2PY 0.67455 5 2PZ 0.00000 6 3S 0.51261 7 3PX 0.21655 8 3PY 0.21655 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 0.52492 17 2S 0.50042 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52492 22 2S 0.50042 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52492 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 3.673023 0.410812 0.410812 0.410812 2 H 0.410812 0.671544 -0.025421 -0.025421 3 H 0.410812 -0.025421 0.671544 -0.025421 4 H 0.410812 -0.025421 -0.025421 0.671544 Mulliken charges: 1 1 B 0.094541 2 H -0.031514 3 H -0.031514 4 H -0.031514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8262 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= -6.9775 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= -22.5345 YYYY= -22.5345 ZZZZ= -6.6225 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5115 XXZZ= -5.0906 YYZZ= -5.0906 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.425943302239D+00 E-N=-7.542460349612D+01 KE= 2.631789027090D+01 Symmetry A1 KE= 2.486137068442D+01 Symmetry A2 KE= 5.914417786328D-34 Symmetry B1 KE= 1.456519586479D+00 Symmetry B2 KE= 3.774285689656D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771405 10.797556 2 (A1')--O -0.512535 0.904869 3 (E')--O -0.350792 0.728260 4 (E')--O -0.350792 0.728260 5 (A2")--V -0.066054 0.640361 6 (A1')--V 0.168384 0.935065 7 (E')--V 0.179286 0.644601 8 (E')--V 0.179286 0.644601 9 (E')--V 0.381148 1.276276 10 (E')--V 0.381148 1.276276 11 (A2")--V 0.444135 1.575603 12 (A1')--V 0.473846 1.100131 13 (E')--V 0.903280 2.068407 14 (E')--V 0.903280 2.068407 15 (A1')--V 0.912999 2.206166 16 (E")--V 1.170852 1.998404 17 (E")--V 1.170852 1.998404 18 (A1')--V 1.576018 2.551389 19 (E')--V 1.620605 2.662722 20 (E')--V 1.620605 2.662722 21 (A2')--V 2.006182 2.767803 22 (A2")--V 2.211914 2.992394 23 (E")--V 2.392327 3.186733 24 (E")--V 2.392327 3.186733 25 (E')--V 2.552116 3.394122 26 (E')--V 2.552116 3.394122 27 (A1')--V 3.001798 4.298324 28 (E')--V 3.244852 4.546060 29 (E')--V 3.244852 4.546060 30 (A1')--V 3.462682 7.477815 Total kinetic energy from orbitals= 2.631789027090D+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 frequency and MOs Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 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) 0.98293 -0.10397 3 B 1 S Ryd( 3S) 0.00000 0.54799 4 B 1 S Ryd( 4S) 0.00000 3.40511 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 2.01319 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 2.01319 15 B 1 dz2 Ryd( 3d) 0.00060 1.67360 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 2.25981 19 H 2 py Ryd( 2p) 0.00045 2.89179 20 H 2 pz Ryd( 2p) 0.00000 2.18370 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 2.73379 24 H 3 py Ryd( 2p) 0.00012 2.41780 25 H 3 pz Ryd( 2p) 0.00000 2.18370 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 2.73379 29 H 4 py Ryd( 2p) 0.00012 2.41780 30 H 4 pz Ryd( 2p) 0.00000 2.18370 WARNING: Population inversion found on atom B 1 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 -6.68894 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54799 6. RY*( 1) B 1 0.00000 3.40511 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 2.00285 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 2.00285 15. RY*( 10) B 1 0.00001 1.66961 16. RY*( 1) H 2 0.00013 0.75929 17. RY*( 2) H 2 0.00001 2.25981 18. RY*( 3) H 2 0.00000 2.86989 19. RY*( 4) H 2 0.00000 2.18370 20. RY*( 1) H 3 0.00013 0.75929 21. RY*( 2) H 3 0.00000 2.71789 22. RY*( 3) H 3 0.00001 2.41181 23. RY*( 4) H 3 0.00000 2.18370 24. RY*( 1) H 4 0.00013 0.75929 25. RY*( 2) H 4 0.00000 2.71789 26. RY*( 3) H 4 0.00001 2.41181 27. RY*( 4) H 4 0.00000 2.18370 28. BD*( 1) B 1 - H 2 0.00171 0.43839 29. BD*( 1) B 1 - H 3 0.00171 0.43839 30. BD*( 1) B 1 - H 4 0.00171 0.43839 ------------------------------- 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-SKCH-135-012|FOpt|RB3LYP|6-31G(d,p)|B1H3|GC517|1 4-May-2019|0||# opt freq rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connect ivity||BH3 frequency and MOs||0,1|B,0.,0.,0.|H,0.000000309,1.192336054 8,0.|H,1.0325931588,-0.596168295,0.|H,-1.0325934678,-0.5961677598,0.|| Version=EM64W-G09RevD.01|State=1-A1'|HF=-26.6153236|RMSD=1.396e-009|RM SF=7.385e-007|Dipole=0.,0.,0.|Quadrupole=-0.505468,-0.505468,1.0109359 ,0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 15:26:24 2019. 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=1,140=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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\gc517\Desktop\CompLabII\GC_BH3_sym_opt_forced_2.chk" --------------------- BH3 frequency and MOs --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,0.,0.,0. H,0,0.000000309,1.1923360548,0. H,0,1.0325931588,-0.596168295,0. H,0,-1.0325934678,-0.5961677598,0. 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 1.192336 0.000000 3 1 0 1.032593 -0.596168 0.000000 4 1 0 -1.032593 -0.596168 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192336 0.000000 3 H 1.192336 2.065187 0.000000 4 H 1.192336 2.065187 2.065187 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 1.192336 0.000000 3 1 0 1.032593 -0.596168 0.000000 4 1 0 -1.032593 -0.596168 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1491647 235.1491647 117.5745824 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4259433022 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 4.19D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\gc517\Desktop\CompLabII\GC_BH3_sym_opt_forced_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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') Keep R1 ints in memory in symmetry-blocked form, NReq=992019. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -26.6153236281 A.U. after 1 cycles NFock= 1 Conv=0.73D-18 -V/T= 2.0113 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=970043. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 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. InvSVY: IOpt=1 It= 1 EMax= 1.60D-16 Solved reduced A of dimension 45 with 9 vectors. Isotropic polarizability for W= 0.000000 13.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.51253 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16838 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47385 0.90328 0.90328 Alpha virt. eigenvalues -- 0.91300 1.17085 1.17085 1.57602 1.62061 Alpha virt. eigenvalues -- 1.62061 2.00618 2.21191 2.39233 2.39233 Alpha virt. eigenvalues -- 2.55212 2.55212 3.00180 3.24485 3.24485 Alpha virt. eigenvalues -- 3.46268 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77140 -0.51253 -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 0.00586 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 0.25300 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 -0.25300 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 -- 0.16838 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 0.31843 0.00000 -0.98423 4 2PY 0.00000 -0.31843 0.00000 -0.98423 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57134 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.84718 0.00000 1.34063 8 3PY 0.00000 -1.84718 0.00000 1.34063 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 -1.26381 1.91872 0.00000 -0.10057 0.00000 18 3PX 0.00000 0.00000 0.02363 0.00000 0.00416 19 3PY -0.00565 0.00364 0.00000 0.03947 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07811 -0.05538 -0.09593 0.11033 -0.19110 22 2S -1.26381 -0.95936 -1.66166 0.05029 -0.08710 23 3PX -0.00489 -0.01181 0.00317 -0.01529 0.03064 24 3PY 0.00282 -0.01681 0.01181 0.01299 -0.01529 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07811 -0.05538 0.09593 0.11033 0.19110 27 2S -1.26381 -0.95936 1.66166 0.05029 0.08710 28 3PX 0.00489 0.01181 0.00317 0.01529 0.03064 29 3PY 0.00282 -0.01681 -0.01181 0.01299 0.01529 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 0.47385 0.90328 0.90328 0.91300 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05073 2 2S 0.00000 -1.49867 0.00000 0.00000 -1.40815 3 2PX 0.00000 0.00000 0.00000 0.59258 0.00000 4 2PY 0.00000 0.00000 0.59258 0.00000 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74749 0.00000 0.00000 3.38209 7 3PX 0.00000 0.00000 0.00000 -1.46012 0.00000 8 3PY 0.00000 0.00000 -1.46012 0.00000 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14030 0.37088 0.00000 0.15900 11 4YY 0.00000 -0.14030 -0.37088 0.00000 0.15900 12 4ZZ 0.00000 0.04425 0.00000 0.00000 -0.26094 13 4XY 0.00000 0.00000 0.00000 0.42826 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 -0.84360 0.00000 0.61223 17 2S 0.00000 -0.36583 1.87716 0.00000 -1.40624 18 3PX 0.00000 0.00000 0.00000 0.04950 0.00000 19 3PY 0.00000 -0.00436 -0.07700 0.00000 0.05325 20 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28177 0.42180 -0.73058 0.61223 22 2S 0.00000 -0.36583 -0.93858 1.62566 -1.40624 23 3PX 0.00000 -0.00377 0.05478 -0.04537 0.04612 24 3PY 0.00000 0.00218 0.01787 0.05478 -0.02663 25 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28177 0.42180 0.73058 0.61223 27 2S 0.00000 -0.36583 -0.93858 -1.62566 -1.40624 28 3PX 0.00000 0.00377 -0.05478 -0.04537 -0.04612 29 3PY 0.00000 0.00218 0.01787 -0.05478 -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 1.57602 1.62061 1.62061 1 1 B 1S 0.00000 0.00000 0.06778 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01250 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18687 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18687 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57335 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40442 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40442 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 0.41365 0.00000 0.74546 17 2S 0.00000 0.00000 0.00187 0.00000 -0.11378 18 3PX 0.00000 0.00000 0.00000 0.28429 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 0.41365 0.64559 -0.37273 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 0.41365 -0.64559 -0.37273 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 2.21191 2.39233 2.39233 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 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.29794 5 2PZ 0.00000 -0.17264 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 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.47792 9 3PZ 0.00000 -0.20021 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.34467 11 4YY 0.00000 0.00000 0.00000 0.00000 0.34467 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.61574 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61574 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14455 17 2S 0.00000 0.00000 0.00000 0.00000 0.59257 18 3PX 0.57797 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.34240 20 3PZ 0.00000 0.60452 0.00000 0.83937 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07228 22 2S 0.00000 0.00000 0.00000 0.00000 -0.29629 23 3PX -0.28899 0.00000 0.00000 0.00000 0.49778 24 3PY -0.50054 0.00000 0.00000 0.00000 0.51978 25 3PZ 0.00000 0.60452 0.72692 -0.41969 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07228 27 2S 0.00000 0.00000 0.00000 0.00000 -0.29629 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.49778 29 3PY 0.50054 0.00000 0.00000 0.00000 0.51978 30 3PZ 0.00000 0.60452 -0.72692 -0.41969 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55212 3.00180 3.24485 3.24485 3.46268 1 1 B 1S 0.00000 -0.13589 0.00000 0.00000 -0.45576 2 2S 0.00000 1.19275 0.00000 0.00000 4.04082 3 2PX -0.29794 0.00000 -0.97597 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.97597 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84636 0.00000 0.00000 0.72667 7 3PX -0.47792 0.00000 -0.18140 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18140 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.13882 0.00000 -0.94163 -2.35329 11 4YY 0.00000 0.13882 0.00000 0.94163 -2.35329 12 4ZZ 0.00000 -0.79565 0.00000 0.00000 -1.89163 13 4XY -0.39799 0.00000 1.08731 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 -0.24765 0.00000 -0.66366 0.31082 17 2S 0.00000 -0.45665 0.00000 -0.39137 -0.16881 18 3PX 0.80717 0.00000 -0.30364 0.00000 0.00000 19 3PY 0.00000 0.74031 0.00000 1.07814 -0.30180 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.12519 -0.24765 0.57475 0.33183 0.31082 22 2S 0.51318 -0.45665 0.33894 0.19568 -0.16881 23 3PX -0.05501 0.64113 -0.88452 -0.33537 -0.26137 24 3PY 0.49778 -0.37016 0.33537 0.49727 0.15090 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.12519 -0.24765 -0.57475 0.33183 0.31082 27 2S -0.51318 -0.45665 -0.33894 0.19568 -0.16881 28 3PX -0.05501 -0.64113 -0.88452 0.33537 0.26137 29 3PY -0.49778 -0.37016 -0.33537 0.49727 0.15090 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 -0.11973 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 -0.11973 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 0.04614 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 0.67455 4 2PY 0.67455 5 2PZ 0.00000 6 3S 0.51261 7 3PX 0.21655 8 3PY 0.21655 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 0.52492 17 2S 0.50042 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52492 22 2S 0.50042 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52492 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 3.673023 0.410812 0.410812 0.410812 2 H 0.410812 0.671544 -0.025421 -0.025421 3 H 0.410812 -0.025421 0.671544 -0.025421 4 H 0.410812 -0.025421 -0.025421 0.671544 Mulliken charges: 1 1 B 0.094541 2 H -0.031514 3 H -0.031514 4 H -0.031514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513684 2 H -0.171220 3 H -0.171226 4 H -0.171226 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8262 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= -6.9775 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= -22.5345 YYYY= -22.5345 ZZZZ= -6.6225 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5115 XXZZ= -5.0906 YYZZ= -5.0906 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.425943302239D+00 E-N=-7.542460349611D+01 KE= 2.631789027090D+01 Symmetry A1 KE= 2.486137068442D+01 Symmetry A2 KE= 5.914417786328D-34 Symmetry B1 KE= 1.456519586479D+00 Symmetry B2 KE= 3.774285689656D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771405 10.797556 2 (A1')--O -0.512535 0.904869 3 (E')--O -0.350792 0.728260 4 (E')--O -0.350792 0.728260 5 (A2")--V -0.066054 0.640361 6 (A1')--V 0.168384 0.935065 7 (E')--V 0.179286 0.644601 8 (E')--V 0.179286 0.644601 9 (E')--V 0.381148 1.276276 10 (E')--V 0.381148 1.276276 11 (A2")--V 0.444135 1.575603 12 (A1')--V 0.473846 1.100131 13 (E')--V 0.903280 2.068407 14 (E')--V 0.903280 2.068407 15 (A1')--V 0.912999 2.206166 16 (E")--V 1.170852 1.998404 17 (E")--V 1.170852 1.998404 18 (A1')--V 1.576018 2.551389 19 (E')--V 1.620605 2.662722 20 (E')--V 1.620605 2.662722 21 (A2')--V 2.006182 2.767803 22 (A2")--V 2.211914 2.992394 23 (E")--V 2.392327 3.186733 24 (E")--V 2.392327 3.186733 25 (E')--V 2.552116 3.394122 26 (E')--V 2.552116 3.394122 27 (A1')--V 3.001798 4.298324 28 (E')--V 3.244852 4.546060 29 (E')--V 3.244852 4.546060 30 (A1')--V 3.462682 7.477815 Total kinetic energy from orbitals= 2.631789027090D+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: BH3 frequency and MOs Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 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) 0.98293 -0.10397 3 B 1 S Ryd( 3S) 0.00000 0.54799 4 B 1 S Ryd( 4S) 0.00000 3.40511 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 2.01319 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 2.01319 15 B 1 dz2 Ryd( 3d) 0.00060 1.67360 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 2.25981 19 H 2 py Ryd( 2p) 0.00045 2.89179 20 H 2 pz Ryd( 2p) 0.00000 2.18370 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 2.73379 24 H 3 py Ryd( 2p) 0.00012 2.41780 25 H 3 pz Ryd( 2p) 0.00000 2.18370 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 2.73379 29 H 4 py Ryd( 2p) 0.00012 2.41780 30 H 4 pz Ryd( 2p) 0.00000 2.18370 WARNING: Population inversion found on atom B 1 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 -6.68894 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54799 6. RY*( 1) B 1 0.00000 3.40511 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 2.00285 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 2.00285 15. RY*( 10) B 1 0.00001 1.66961 16. RY*( 1) H 2 0.00013 0.75929 17. RY*( 2) H 2 0.00001 2.25981 18. RY*( 3) H 2 0.00000 2.86989 19. RY*( 4) H 2 0.00000 2.18370 20. RY*( 1) H 3 0.00013 0.75929 21. RY*( 2) H 3 0.00000 2.71789 22. RY*( 3) H 3 0.00001 2.41181 23. RY*( 4) H 3 0.00000 2.18370 24. RY*( 1) H 4 0.00013 0.75929 25. RY*( 2) H 4 0.00000 2.71789 26. RY*( 3) H 4 0.00001 2.41181 27. RY*( 4) H 4 0.00000 2.18370 28. BD*( 1) B 1 - H 2 0.00171 0.43839 29. BD*( 1) B 1 - H 3 0.00171 0.43839 30. BD*( 1) B 1 - H 4 0.00171 0.43839 ------------------------------- 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 --- -0.7432 -0.4567 -0.0054 10.8345 14.9093 14.9279 Low frequencies --- 1163.0235 1213.2009 1213.2036 Diagonal vibrational polarizability: 0.7181772 0.7180771 1.8412441 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 -- 1163.0235 1213.2009 1213.2036 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9986 0.9601 0.9601 IR Inten -- 92.5455 14.0564 14.0600 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 -- 2582.1819 2715.3428 2715.3439 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9592 4.8973 4.8973 IR Inten -- 0.0000 126.3335 126.3239 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 -- 7.67488 7.67488 15.34976 X 0.77860 0.62752 0.00000 Y -0.62752 0.77860 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28537 11.28537 5.64268 Rotational constants (GHZ): 235.14916 235.14916 117.57458 Zero-point vibrational energy 69397.1 (Joules/Mol) 16.58632 (Kcal/Mol) Vibrational temperatures: 1673.33 1745.52 1745.53 3715.18 3906.77 (Kelvin) 3906.77 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= -26.588892 Sum of electronic and thermal Energies= -26.586008 Sum of electronic and thermal Enthalpies= -26.585064 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 0.822688D-04 -4.084765 -9.405518 Total V=0 0.118324D+09 8.073075 18.588941 Vib (Bot) 0.701855D-12 -12.153753 -27.985050 Vib (V=0) 0.100945D+01 0.004086 0.009409 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567306D+02 1.753817 4.038314 ***** 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 -0.000001477 0.000000000 3 1 -0.000001279 0.000000739 0.000000000 4 1 0.000001279 0.000000739 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001477 RMS 0.000000739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001477 RMS 0.000000967 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 0.25065 R2 0.00183 0.25065 R3 0.00183 0.00183 0.25065 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 0.24981 0.24981 Eigenvalues --- 0.25430 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25319 0.00000 0.00000 -0.00001 -0.00001 2.25318 R2 2.25319 0.00000 0.00000 -0.00001 -0.00001 2.25318 R3 2.25319 0.00000 0.00000 -0.00001 -0.00001 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 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.287418D-11 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| IMPERIAL COLLEGE-SKCH-135-012|Freq|RB3LYP|6-31G(d,p)|B1H3|GC517|1 4-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||BH3 frequency and MOs||0,1|B,0.,0.,0.|H,0.000000309,1. 1923360548,0.|H,1.0325931588,-0.596168295,0.|H,-1.0325934678,-0.596167 7598,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-26.6153236|RMSD=7.32 2e-019|RMSF=7.387e-007|ZeroPoint=0.026432|Thermal=0.0293158|Dipole=0., 0.,0.|DipoleDeriv=0.5332812,0.,0.,0.,0.5332292,0.,0.,0.,0.4745423,-0.0 8771,0.,0.,0.,-0.2677803,0.,0.,0.,-0.1581699,-0.2227741,0.0779642,0.,0 .0779563,-0.1327261,0.,0.,0.,-0.1581781,-0.2227742,-0.0779641,0.,-0.07 79563,-0.132726,0.,0.,0.,-0.1581781|Polar=15.8693534,0.,15.8694465,0., 0.,8.184255|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41905145,0.,0.41905132, 0.,0.,0.12141414,-0.04035546,-0.00000005,0.,0.03344128,-0.00000005,-0. 23901538,0.,0.00000006,0.25064894,0.,0.,-0.04047396,0.,0.,0.01349697,- 0.18934915,0.08602264,0.,0.00345643,-0.00124868,0.,0.19634697,0.086022 30,-0.09001925,0.,0.01730918,-0.00581612,0.,-0.09405370,0.08774324,0., 0.,-0.04047203,0.,0.,0.01348849,0.,0.,0.01349697,-0.18934924,-0.086022 59,0.,0.00345642,0.00124868,0.,-0.01045238,-0.00927893,0.,0.19634707,- 0.08602225,-0.09001916,0.,-0.01730919,-0.00581611,0.,0.00927894,0.0080 9269,0.,0.09405365,0.08774314,0.,0.,-0.04047203,0.,0.,0.01348849,0.,0. ,0.01348849,0.,0.,0.01349697||0.,0.,0.,0.,0.00000148,0.,0.00000128,-0. 00000074,0.,-0.00000128,-0.00000074,0.|||@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 15:26:50 2019.