Entering Link 1 = C:\G16W\l1.exe PID= 9268. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: EM64W-G16RevC.01 30-May-2019 20-May-2026 ****************************************** %mem=2GB %chk=H:\Comp Lab 2\BH3 Opt.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine pop= (full,nbo) ---------------------------------------------------------------------- 1/7=10,18=20,19=15,26=4,38=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=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/7=10,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- BH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.18 0. H -1.02191 -0.59 0. H 1.02191 -0.59 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.18 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 EigMax=2.50D+02 EigMin=1.00D-04 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 1.180000 0.000000 3 1 0 -1.021910 -0.590000 0.000000 4 1 0 1.021910 -0.590000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 2.043820 0.000000 4 H 1.180000 2.043820 2.043820 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 1.180000 0.000000 3 1 0 1.021910 -0.590000 0.000000 4 1 0 -1.021910 -0.590000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 240.0914988 240.0914988 120.0457494 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 7.5035762537 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= 2.47D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=974610. 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) = -26.6151124278 A.U. after 8 cycles NFock= 8 Conv=0.70D-09 -V/T= 2.0098 ********************************************************************** 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 -- -6.76753 -0.51445 -0.35204 -0.35204 Alpha virt. eigenvalues -- -0.06557 0.17374 0.18220 0.18220 0.37954 Alpha virt. eigenvalues -- 0.37954 0.44508 0.47063 0.90870 0.90870 Alpha virt. eigenvalues -- 0.92146 1.17078 1.17078 1.58598 1.63359 Alpha virt. eigenvalues -- 1.63359 2.00606 2.21848 2.40463 2.40463 Alpha virt. eigenvalues -- 2.57355 2.57355 3.02853 3.27310 3.27310 Alpha virt. eigenvalues -- 3.45217 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.76753 -0.51445 -0.35204 -0.35204 -0.06557 1 1 B 1S 0.99262 -0.20015 0.00000 0.00000 0.00000 2 2S 0.05488 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41186 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.41186 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48327 6 3S -0.01713 0.27601 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12633 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12633 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61600 10 4XX -0.00987 0.00874 0.00000 -0.02249 0.00000 11 4YY -0.00987 0.00874 0.00000 0.02249 0.00000 12 4ZZ -0.01024 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02597 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 -0.00066 0.16363 0.00000 0.28123 0.00000 17 2S 0.00311 0.11304 0.00000 0.29004 0.00000 18 3PX 0.00000 0.00000 0.00597 0.00000 0.00000 19 3PY -0.00038 -0.01037 0.00000 -0.00860 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01439 21 3 H 1S -0.00066 0.16363 0.24355 -0.14062 0.00000 22 2S 0.00311 0.11304 0.25118 -0.14502 0.00000 23 3PX -0.00033 -0.00898 -0.00496 0.00631 0.00000 24 3PY 0.00019 0.00518 0.00631 0.00233 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01439 26 4 H 1S -0.00066 0.16363 -0.24355 -0.14062 0.00000 27 2S 0.00311 0.11304 -0.25118 -0.14502 0.00000 28 3PX 0.00033 0.00898 -0.00496 -0.00631 0.00000 29 3PY 0.00019 0.00518 -0.00631 0.00233 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01439 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.17374 0.18220 0.18220 0.37954 0.37954 1 1 B 1S -0.16382 0.00000 0.00000 0.00000 0.00000 2 2S 0.24444 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.30865 0.00000 -0.97955 4 2PY 0.00000 -0.30865 0.00000 -0.97955 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.65146 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.88619 0.00000 1.31339 8 3PY 0.00000 -1.88619 0.00000 1.31339 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00947 -0.02951 0.00000 0.03166 0.00000 11 4YY 0.00947 0.02951 0.00000 -0.03166 0.00000 12 4ZZ 0.02904 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03408 0.00000 0.03655 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 -0.07465 0.11025 0.00000 -0.22253 0.00000 17 2S -1.29650 1.95831 0.00000 -0.06991 0.00000 18 3PX 0.00000 0.00000 0.02370 0.00000 0.00316 19 3PY -0.00524 0.00333 0.00000 0.03833 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07465 -0.05512 -0.09548 0.11126 -0.19272 22 2S -1.29650 -0.97915 -1.69594 0.03495 -0.06054 23 3PX -0.00454 -0.01170 0.00343 -0.01523 0.02954 24 3PY 0.00262 -0.01695 0.01170 0.01196 -0.01523 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07465 -0.05512 0.09548 0.11126 0.19272 27 2S -1.29650 -0.97915 1.69594 0.03495 0.06054 28 3PX 0.00454 0.01170 0.00343 0.01523 0.02954 29 3PY 0.00262 -0.01695 -0.01170 0.01196 0.01523 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 -- 0.44508 0.47063 0.90870 0.90870 0.92146 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05147 2 2S 0.00000 -1.49404 0.00000 0.00000 -1.40973 3 2PX 0.00000 0.00000 0.00000 0.59478 0.00000 4 2PY 0.00000 0.00000 0.59478 0.00000 0.00000 5 2PZ 1.17899 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.77660 0.00000 0.00000 3.43139 7 3PX 0.00000 0.00000 0.00000 -1.48235 0.00000 8 3PY 0.00000 0.00000 -1.48235 0.00000 0.00000 9 3PZ -1.12320 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.13980 0.37878 0.00000 0.16348 11 4YY 0.00000 -0.13980 -0.37878 0.00000 0.16348 12 4ZZ 0.00000 0.04371 0.00000 0.00000 -0.27006 13 4XY 0.00000 0.00000 0.00000 0.43737 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 -0.27902 -0.83482 0.00000 0.61046 17 2S 0.00000 -0.37810 1.89743 0.00000 -1.42117 18 3PX 0.00000 0.00000 0.00000 0.05101 0.00000 19 3PY 0.00000 -0.00612 -0.08280 0.00000 0.05652 20 3PZ 0.01405 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.27902 0.41741 -0.72297 0.61046 22 2S 0.00000 -0.37810 -0.94872 1.64323 -1.42117 23 3PX 0.00000 -0.00530 0.05794 -0.04935 0.04895 24 3PY 0.00000 0.00306 0.01756 0.05794 -0.02826 25 3PZ 0.01405 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.27902 0.41741 0.72297 0.61046 27 2S 0.00000 -0.37810 -0.94872 -1.64323 -1.42117 28 3PX 0.00000 0.00530 -0.05794 -0.04935 -0.04895 29 3PY 0.00000 0.00306 0.01756 -0.05794 -0.02826 30 3PZ 0.01405 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 1.58598 1.63359 1.63359 1 1 B 1S 0.00000 0.00000 0.06971 0.00000 0.00000 2 2S 0.00000 0.00000 -0.03465 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.20863 4 2PY 0.00000 0.00000 0.00000 -0.20863 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.56874 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.39428 8 3PY 0.00000 0.00000 0.00000 -0.39428 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42738 0.69535 0.00000 11 4YY 0.00000 0.00000 -0.42738 -0.69535 0.00000 12 4ZZ 0.00000 0.00000 1.09310 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.80292 14 4XZ 0.86703 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86703 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.42373 0.75816 0.00000 17 2S 0.00000 0.00000 0.00061 -0.12187 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.28795 19 3PY 0.00000 0.00000 0.07544 0.15355 0.00000 20 3PZ 0.00000 0.22698 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.42373 -0.37908 0.65659 22 2S 0.00000 0.00000 0.00061 0.06094 -0.10554 23 3PX 0.00000 0.00000 0.06533 0.05820 0.18715 24 3PY 0.00000 0.00000 -0.03772 0.25435 0.05820 25 3PZ 0.19657 -0.11349 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.42373 -0.37908 -0.65659 27 2S 0.00000 0.00000 0.00061 0.06094 0.10554 28 3PX 0.00000 0.00000 -0.06533 -0.05820 0.18715 29 3PY 0.00000 0.00000 -0.03772 0.25435 -0.05820 30 3PZ -0.19657 -0.11349 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00606 2.21848 2.40463 2.40463 2.57355 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 -0.31315 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.18511 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 -0.47224 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.19625 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.41054 14 4XZ 0.00000 0.00000 -0.62628 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.62628 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.57808 0.00000 0.00000 0.00000 0.80885 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.60566 0.00000 0.84341 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12581 22 2S 0.00000 0.00000 0.00000 0.00000 0.51770 23 3PX -0.28904 0.00000 0.00000 0.00000 -0.05887 24 3PY -0.50063 0.00000 0.00000 0.00000 0.50098 25 3PZ 0.00000 0.60566 0.73041 -0.42170 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.12581 27 2S 0.00000 0.00000 0.00000 0.00000 -0.51770 28 3PX -0.28904 0.00000 0.00000 0.00000 -0.05887 29 3PY 0.50063 0.00000 0.00000 0.00000 -0.50098 30 3PZ 0.00000 0.60566 -0.73041 -0.42170 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.57355 3.02853 3.27310 3.27310 3.45217 1 1 B 1S 0.00000 -0.11944 0.00000 0.00000 -0.46044 2 2S 0.00000 1.13100 0.00000 0.00000 4.05186 3 2PX 0.00000 0.00000 -1.01748 0.00000 0.00000 4 2PY -0.31315 0.00000 0.00000 1.01748 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.81065 0.00000 0.00000 0.77141 7 3PX 0.00000 0.00000 -0.16955 0.00000 0.00000 8 3PY -0.47224 0.00000 0.00000 0.16955 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.35554 0.20932 0.00000 -0.96397 -2.35237 11 4YY 0.35554 0.20932 0.00000 0.96397 -2.35237 12 4ZZ 0.00000 -0.74788 0.00000 0.00000 -1.90713 13 4XY 0.00000 0.00000 1.11309 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 -0.14527 -0.27551 0.00000 -0.70335 0.31669 17 2S 0.59778 -0.45079 0.00000 -0.38611 -0.18946 18 3PX 0.00000 0.00000 -0.31206 0.00000 0.00000 19 3PY -0.34811 0.75623 0.00000 1.08880 -0.28044 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07264 -0.27551 0.60912 0.35168 0.31669 22 2S -0.29889 -0.45079 0.33438 0.19306 -0.18946 23 3PX 0.50098 0.65491 -0.89461 -0.33634 -0.24287 24 3PY 0.51961 -0.37811 0.33634 0.50624 0.14022 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.07264 -0.27551 -0.60912 0.35168 0.31669 27 2S -0.29889 -0.45079 -0.33438 0.19306 -0.18946 28 3PX -0.50098 -0.65491 -0.89461 0.33634 0.24287 29 3PY 0.51961 -0.37811 -0.33634 0.50624 0.14022 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05070 2 2S -0.02416 0.22716 3 2PX 0.00000 0.00000 0.33925 4 2PY 0.00000 0.00000 0.00000 0.33925 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14449 0.18167 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10406 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10406 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02310 0.00473 0.00000 -0.01853 0.00000 11 4YY -0.02310 0.00473 0.00000 0.01853 0.00000 12 4ZZ -0.01498 -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 -0.06682 0.10875 0.00000 0.23165 0.00000 17 2S -0.03907 0.07552 0.00000 0.23891 0.00000 18 3PX 0.00000 0.00000 0.00492 0.00000 0.00000 19 3PY 0.00340 -0.00694 0.00000 -0.00708 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06682 0.10875 0.20062 -0.11583 0.00000 22 2S -0.03907 0.07552 0.20690 -0.11946 0.00000 23 3PX 0.00294 -0.00601 -0.00408 0.00520 0.00000 24 3PY -0.00170 0.00347 0.00520 0.00192 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06682 0.10875 -0.20062 -0.11583 0.00000 27 2S -0.03907 0.07552 -0.20690 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25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09035 -0.06154 -0.03553 0.00000 0.00920 27 2S 0.06229 -0.06347 -0.03664 0.00000 0.00844 28 3PX 0.00495 -0.00125 -0.00159 0.00000 0.00043 29 3PY 0.00286 -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 0.01552 -0.00436 0.00000 0.00000 0.00000 17 2S 0.01496 -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 -0.00436 -0.01265 0.00000 0.00000 22 2S -0.00461 -0.00308 -0.01305 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 -0.00436 0.01265 0.00000 0.00000 27 2S -0.00461 -0.00308 0.01305 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 0.21173 17 2S 0.20013 0.19382 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00823 -0.00733 0.00000 0.00036 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02554 -0.04458 0.00291 -0.00097 0.00000 22 2S -0.04458 -0.05855 0.00300 0.00015 0.00000 23 3PX 0.00061 0.00163 -0.00006 0.00008 0.00000 24 3PY 0.00301 0.00252 0.00008 -0.00015 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02554 -0.04458 -0.00291 -0.00097 0.00000 27 2S -0.04458 -0.05855 -0.00300 0.00015 0.00000 28 3PX -0.00061 -0.00163 -0.00006 -0.00008 0.00000 29 3PY 0.00301 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 0.21173 22 2S 0.20013 0.19382 23 3PX -0.00713 -0.00635 0.00029 24 3PY 0.00411 0.00367 -0.00013 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02554 -0.04458 -0.00230 -0.00203 0.00000 27 2S -0.04458 -0.05855 -0.00137 -0.00267 0.00000 28 3PX 0.00230 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 0.21173 27 2S 0.20013 0.19382 28 3PX 0.00713 0.00635 0.00029 29 3PY 0.00411 0.00367 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 2.05070 2 2S -0.00538 0.22716 3 2PX 0.00000 0.00000 0.33925 4 2PY 0.00000 0.00000 0.00000 0.33925 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02871 0.15402 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06490 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06490 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00210 0.00342 0.00000 0.00000 0.00000 11 4YY -0.00210 0.00342 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 -0.00209 0.03127 0.00000 0.09501 0.00000 17 2S -0.00427 0.04015 0.00000 0.08677 0.00000 18 3PX 0.00000 0.00000 0.00075 0.00000 0.00000 19 3PY -0.00014 0.00172 0.00000 0.00222 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00209 0.03127 0.07126 0.02375 0.00000 22 2S -0.00427 0.04015 0.06507 0.02169 0.00000 23 3PX -0.00010 0.00129 0.00080 0.00105 0.00000 24 3PY -0.00003 0.00043 0.00105 0.00007 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00209 0.03127 0.07126 0.02375 0.00000 27 2S -0.00427 0.04015 0.06507 0.02169 0.00000 28 3PX -0.00010 0.00129 0.00080 0.00105 0.00000 29 3PY -0.00003 0.00043 0.00105 0.00007 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15294 7 3PX 0.00000 0.03192 8 3PY 0.00000 0.00000 0.03192 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00325 0.00000 0.00000 0.00000 0.00136 11 4YY 0.00325 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 0.03092 0.00000 0.03271 0.00000 -0.00098 17 2S 0.04330 0.00000 0.04529 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 0.03092 0.02453 0.00818 0.00000 0.00357 22 2S 0.04330 0.03396 0.01132 0.00000 0.00378 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 0.03092 0.02453 0.00818 0.00000 0.00357 27 2S 0.04330 0.03396 0.01132 0.00000 0.00378 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 0.00753 -0.00044 0.00000 0.00000 0.00000 17 2S 0.00716 -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 -0.00068 -0.00044 0.00365 0.00000 0.00000 22 2S -0.00179 -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 -0.00068 -0.00044 0.00365 0.00000 0.00000 27 2S -0.00179 -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 0.21173 17 2S 0.13174 0.19382 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 -0.00015 -0.00415 0.00001 0.00000 0.00000 22 2S -0.00415 -0.01758 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 -0.00015 -0.00415 0.00001 0.00000 0.00000 27 2S -0.00415 -0.01758 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 0.21173 22 2S 0.13174 0.19382 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 -0.00015 -0.00415 0.00001 0.00000 0.00000 27 2S -0.00415 -0.01758 0.00010 0.00000 0.00000 28 3PX 0.00001 0.00010 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 0.21173 27 2S 0.13174 0.19382 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 0.59482 3 2PX 0.68126 4 2PY 0.68126 5 2PZ 0.00000 6 3S 0.50522 7 3PX 0.21425 8 3PY 0.21425 9 3PZ 0.00000 10 4XX 0.01560 11 4YY 0.01560 12 4ZZ -0.01717 13 4XY 0.01107 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52883 17 2S 0.49560 18 3PX 0.00120 19 3PY 0.00513 20 3PZ 0.00000 21 3 H 1S 0.52883 22 2S 0.49560 23 3PX 0.00415 24 3PY 0.00218 25 3PZ 0.00000 26 4 H 1S 0.52883 27 2S 0.49560 28 3PX 0.00415 29 3PY 0.00218 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.668946 0.412916 0.412916 0.412916 2 H 0.412916 0.669479 -0.025813 -0.025813 3 H 0.412916 -0.025813 0.669479 -0.025813 4 H 0.412916 -0.025813 -0.025813 0.669479 Mulliken charges: 1 1 B 0.092307 2 H -0.030769 3 H -0.030769 4 H -0.030769 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.4195 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= -8.9760 YY= -8.9760 ZZ= -6.9344 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6805 YY= -0.6805 ZZ= 1.3611 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1028 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1028 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.1406 YYYY= -22.1406 ZZZZ= -6.5486 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.3802 XXZZ= -5.0035 YYZZ= -5.0035 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.503576253662D+00 E-N=-7.561008231798D+01 KE= 2.635570900235D+01 Symmetry A1 KE= 2.488608157647D+01 Symmetry A2 KE= 6.166445549819D-34 Symmetry B1 KE= 1.469627425881D+00 Symmetry B2 KE= 3.858069286973D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.767534 10.796425 2 (A1')--O -0.514454 0.911802 3 (E')--O -0.352039 0.734814 4 (E')--O -0.352039 0.734814 5 (A2")--V -0.065570 0.639654 6 (A1')--V 0.173738 0.927508 7 (E')--V 0.182195 0.637794 8 (E')--V 0.182195 0.637794 9 (E')--V 0.379541 1.271675 10 (E')--V 0.379541 1.271675 11 (A2")--V 0.445084 1.575504 12 (A1')--V 0.470629 1.094788 13 (E')--V 0.908702 2.073287 14 (E')--V 0.908702 2.073287 15 (A1')--V 0.921455 2.219614 16 (E")--V 1.170779 1.999716 17 (E")--V 1.170779 1.999716 18 (A1')--V 1.585978 2.568750 19 (E')--V 1.633594 2.684154 20 (E')--V 1.633594 2.684154 21 (A2')--V 2.006056 2.770298 22 (A2")--V 2.218481 3.003566 23 (E")--V 2.404627 3.200462 24 (E")--V 2.404627 3.200462 25 (E')--V 2.573546 3.421870 26 (E')--V 2.573546 3.421870 27 (A1')--V 3.028530 4.274855 28 (E')--V 3.273096 4.598548 29 (E')--V 3.273096 4.598548 30 (A1')--V 3.452167 7.521018 Total kinetic energy from orbitals= 2.635570900235D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BH3 Optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) GSVD: LWork= 330 too small for GESVD, short by 900 words or 900 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68268 2 B 1 S Val( 2S) 0.97540 -0.09439 3 B 1 S Ryd( 3S) 0.00000 0.55013 4 B 1 S Ryd( 4S) 0.00000 3.39654 5 B 1 px Val( 2p) 0.86096 0.11405 6 B 1 px Ryd( 3p) 0.00000 0.37354 7 B 1 py Val( 2p) 0.86096 0.11405 8 B 1 py Ryd( 3p) 0.00000 0.37354 9 B 1 pz Val( 2p) 0.00000 -0.03410 10 B 1 pz Ryd( 3p) 0.00000 0.41586 11 B 1 dxy Ryd( 3d) 0.00101 2.03817 12 B 1 dxz Ryd( 3d) 0.00000 1.39798 13 B 1 dyz Ryd( 3d) 0.00000 1.39798 14 B 1 dx2y2 Ryd( 3d) 0.00101 2.03817 15 B 1 dz2 Ryd( 3d) 0.00059 1.68247 16 H 2 S Val( 1S) 1.09955 -0.03467 17 H 2 S Ryd( 2S) 0.00013 0.73863 18 H 2 px Ryd( 2p) 0.00001 2.26840 19 H 2 py Ryd( 2p) 0.00046 2.91107 20 H 2 pz Ryd( 2p) 0.00000 2.19036 21 H 3 S Val( 1S) 1.09955 -0.03467 22 H 3 S Ryd( 2S) 0.00013 0.73863 23 H 3 px Ryd( 2p) 0.00035 2.75040 24 H 3 py Ryd( 2p) 0.00012 2.42906 25 H 3 pz Ryd( 2p) 0.00000 2.19036 26 H 4 S Val( 1S) 1.09955 -0.03467 27 H 4 S Ryd( 2S) 0.00013 0.73863 28 H 4 px Ryd( 2p) 0.00035 2.75040 29 H 4 py Ryd( 2p) 0.00012 2.42906 30 H 4 pz Ryd( 2p) 0.00000 2.19036 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.30043 1.99964 2.69732 0.00261 4.69957 H 2 -0.10014 0.00000 1.09955 0.00060 1.10014 H 3 -0.10014 0.00000 1.09955 0.00060 1.10014 H 4 -0.10014 0.00000 1.09955 0.00060 1.10014 ======================================================================= * Total * 0.00000 1.99964 5.99596 0.00440 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9820% of 2) Valence 5.99596 ( 99.9327% 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 7.99521 0.00479 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99557 ( 99.926% of 6) ================== ============================ Total Lewis 7.99521 ( 99.940% of 8) ----------------------------------------------------- Valence non-Lewis 0.00437 ( 0.055% of 8) Rydberg non-Lewis 0.00043 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00479 ( 0.060% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99852) BD ( 1) B 1 - H 2 ( 44.99%) 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 -0.0279 -0.0142 ( 55.01%) 0.7417* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0000 -0.0204 0.0000 2. (1.99852) BD ( 1) B 1 - H 3 ( 44.99%) 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 ( 55.01%) 0.7417* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 -0.0177 0.0102 0.0000 3. (1.99852) BD ( 1) B 1 - H 4 ( 44.99%) 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 ( 55.01%) 0.7417* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0177 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( 99.61%)p 0.00( 0.39%) -0.0011 0.9981 0.0000 -0.0623 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( 0.43%)p99.99( 99.57%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 99.61%)p 0.00( 0.39%) -0.0011 0.9981 -0.0540 0.0312 0.0000 21. (0.00000) RY*( 2) H 3 s( 0.32%)p99.99( 99.68%) 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( 99.61%)p 0.00( 0.39%) -0.0011 0.9981 0.0540 0.0312 0.0000 25. (0.00000) RY*( 2) H 4 s( 0.32%)p99.99( 99.68%) 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. (0.00146) BD*( 1) B 1 - H 2 ( 55.01%) 0.7417* 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 -0.0279 -0.0142 ( 44.99%) -0.6708* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0000 -0.0204 0.0000 29. (0.00146) BD*( 1) B 1 - H 3 ( 55.01%) 0.7417* 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 ( 44.99%) -0.6708* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 -0.0177 0.0102 0.0000 30. (0.00146) BD*( 1) B 1 - H 4 ( 55.01%) 0.7417* 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 ( 44.99%) -0.6708* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0177 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 1.99852 -0.43324 2. BD ( 1) B 1 - H 3 1.99852 -0.43324 3. BD ( 1) B 1 - H 4 1.99852 -0.43324 4. CR ( 1) B 1 1.99964 -6.68271 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.55013 6. RY*( 1) B 1 0.00000 3.39654 7. RY*( 2) B 1 0.00000 0.37354 8. RY*( 3) B 1 0.00000 0.37354 9. RY*( 4) B 1 0.00000 -0.03410 10. RY*( 5) B 1 0.00000 0.41586 11. RY*( 6) B 1 0.00000 2.02754 12. RY*( 7) B 1 0.00000 1.39798 13. RY*( 8) B 1 0.00000 1.39798 14. RY*( 9) B 1 0.00000 2.02754 15. RY*( 10) B 1 0.00001 1.67832 16. RY*( 1) H 2 0.00013 0.75623 17. RY*( 2) H 2 0.00001 2.26840 18. RY*( 3) H 2 0.00000 2.89092 19. RY*( 4) H 2 0.00000 2.19036 20. RY*( 1) H 3 0.00013 0.75623 21. RY*( 2) H 3 0.00000 2.73572 22. RY*( 3) H 3 0.00001 2.42360 23. RY*( 4) H 3 0.00000 2.19036 24. RY*( 1) H 4 0.00013 0.75623 25. RY*( 2) H 4 0.00000 2.73572 26. RY*( 3) H 4 0.00001 2.42360 27. RY*( 4) H 4 0.00000 2.19036 28. BD*( 1) B 1 - H 2 0.00146 0.45416 29. BD*( 1) B 1 - H 3 0.00146 0.45416 30. BD*( 1) B 1 - H 4 0.00146 0.45416 ------------------------------- Total Lewis 7.99521 ( 99.9401%) Valence non-Lewis 0.00437 ( 0.0546%) 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 0.000000000 0.006105181 0.000000000 3 1 -0.005287242 -0.003052590 0.000000000 4 1 0.005287242 -0.003052590 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006105181 RMS 0.003052590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006105181 RMS 0.003996779 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 0.26185 R2 0.00000 0.26185 R3 0.00000 0.00000 0.26185 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 0.26185 0.26185 Eigenvalues --- 0.26185 RFO step: Lambda=-4.26346627D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01523898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.10D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.00611 0.00000 0.02328 0.02328 2.25315 R2 2.22988 0.00611 0.00000 0.02328 0.02328 2.25315 R3 2.22988 0.00611 0.00000 0.02328 0.02328 2.25315 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 0.006105 0.000015 NO RMS Force 0.003997 0.000010 NO Maximum Displacement 0.023278 0.000060 NO RMS Displacement 0.015239 0.000040 NO Predicted change in Energy=-2.135204D-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 1.192318 0.000000 3 1 0 -1.032578 -0.596159 0.000000 4 1 0 1.032578 -0.596159 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192318 0.000000 3 H 1.192318 2.065156 0.000000 4 H 1.192318 2.065156 2.065156 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 1.192318 0.000000 3 1 0 1.032578 -0.596159 0.000000 4 1 0 -1.032578 -0.596159 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1562309 235.1562309 117.5781155 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 7.4260548774 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= 2.55D-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: "H:\Comp Lab 2\BH3 Opt.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') ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=974610. 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) = -26.6153236415 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.000004227 0.000000000 3 1 -0.000003661 -0.000002114 0.000000000 4 1 0.000003661 -0.000002114 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000002114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004227 RMS 0.000002767 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= -2.11D-04 DEPred=-2.14D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 5.0454D-01 1.2096D-01 Trust test= 9.89D-01 RLast= 4.03D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26193 R2 0.00008 0.26193 R3 0.00008 0.00008 0.26193 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 0.26185 0.26185 Eigenvalues --- 0.26209 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00071. Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.53D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25315 0.00000 0.00002 0.00000 0.00002 2.25317 R2 2.25315 0.00000 0.00002 0.00000 0.00002 2.25317 R3 2.25315 0.00000 0.00002 0.00000 0.00002 2.25317 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 0.000004 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000017 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-1.021845D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1923 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1923 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192318 0.000000 3 1 0 -1.032578 -0.596159 0.000000 4 1 0 1.032578 -0.596159 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192318 0.000000 3 H 1.192318 2.065156 0.000000 4 H 1.192318 2.065156 2.065156 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 1.192318 0.000000 3 1 0 1.032578 -0.596159 0.000000 4 1 0 -1.032578 -0.596159 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1562309 235.1562309 117.5781155 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57603 1.62062 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39235 2.39235 Alpha virt. eigenvalues -- 2.55215 2.55215 3.00184 3.24489 3.24489 Alpha virt. eigenvalues -- 3.46266 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 -0.06605 1 1 B 1S 0.99266 -0.19935 0.00000 0.00000 0.00000 2 2S 0.05462 0.33253 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 0.61546 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 0.00587 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 0.25299 -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 -0.25299 -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 -- 0.16839 0.17929 0.17929 0.38115 0.38115 1 1 B 1S -0.16530 0.00000 0.00000 0.00000 0.00000 2 2S 0.24494 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.31842 0.00000 -0.98422 4 2PY 0.00000 -0.31842 0.00000 -0.98422 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57145 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.84723 0.00000 1.34060 8 3PY 0.00000 -1.84723 0.00000 1.34060 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 -0.07810 0.11077 0.00000 -0.22067 0.00000 17 2S -1.26386 1.91878 0.00000 -0.10053 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 -0.07810 -0.05538 -0.09593 0.11034 -0.19111 22 2S -1.26386 -0.95939 -1.66171 0.05027 -0.08706 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 -0.07810 -0.05538 0.09593 0.11034 0.19111 27 2S -1.26386 -0.95939 1.66171 0.05027 0.08706 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 -- 0.44413 0.47384 0.90329 0.90329 0.91301 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05073 2 2S 0.00000 -1.49866 0.00000 0.00000 -1.40815 3 2PX 0.00000 0.00000 0.00000 0.59259 0.00000 4 2PY 0.00000 0.00000 0.59259 0.00000 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74753 0.00000 0.00000 3.38217 7 3PX 0.00000 0.00000 0.00000 -1.46016 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0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.47791 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.20021 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.39801 14 4XZ 0.00000 0.00000 -0.61576 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61576 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.57797 0.00000 0.00000 0.00000 0.80717 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.60453 0.00000 0.83938 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12519 22 2S 0.00000 0.00000 0.00000 0.00000 0.51319 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.05501 24 3PY -0.50054 0.00000 0.00000 0.00000 0.49778 25 3PZ 0.00000 0.60453 0.72692 -0.41969 0.00000 26 4 H 1S 0.00000 0.00000 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 0.59341 3 2PX 0.67456 4 2PY 0.67456 5 2PZ 0.00000 6 3S 0.51260 7 3PX 0.21654 8 3PY 0.21654 9 3PZ 0.00000 10 4XX 0.01591 11 4YY 0.01591 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52493 17 2S 0.50042 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52493 22 2S 0.50042 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52493 27 2S 0.50042 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673011 0.410815 0.410815 0.410815 2 H 0.410815 0.671544 -0.025422 -0.025422 3 H 0.410815 -0.025422 0.671544 -0.025422 4 H 0.410815 -0.025422 -0.025422 0.671544 Mulliken charges: 1 1 B 0.094545 2 H -0.031515 3 H -0.031515 4 H -0.031515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0171 ZZ= -6.9774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1135 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5340 YYYY= -22.5340 ZZZZ= -6.6224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5113 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426054877424D+00 E-N=-7.542487037611D+01 KE= 2.631794508885D+01 Symmetry A1 KE= 2.486140717582D+01 Symmetry A2 KE= 5.914769027818D-34 Symmetry B1 KE= 1.456537913025D+00 Symmetry B2 KE= 3.774397762729D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771399 10.797554 2 (A1')--O -0.512538 0.904881 3 (E')--O -0.350794 0.728269 4 (E')--O -0.350794 0.728269 5 (A2")--V -0.066055 0.640365 6 (A1')--V 0.168391 0.935056 7 (E')--V 0.179292 0.644595 8 (E')--V 0.179292 0.644595 9 (E')--V 0.381147 1.276266 10 (E')--V 0.381147 1.276266 11 (A2")--V 0.444132 1.575599 12 (A1')--V 0.473841 1.100123 13 (E')--V 0.903289 2.068415 14 (E')--V 0.903289 2.068415 15 (A1')--V 0.913009 2.206185 16 (E")--V 1.170854 1.998405 17 (E")--V 1.170854 1.998405 18 (A1')--V 1.576027 2.551416 19 (E')--V 1.620624 2.662752 20 (E')--V 1.620624 2.662752 21 (A2')--V 2.006181 2.767806 22 (A2")--V 2.211923 2.992409 23 (E")--V 2.392346 3.186753 24 (E")--V 2.392346 3.186753 25 (E')--V 2.552147 3.394162 26 (E')--V 2.552147 3.394162 27 (A1')--V 3.001836 4.298292 28 (E')--V 3.244893 4.546135 29 (E')--V 3.244893 4.546135 30 (A1')--V 3.462663 7.477873 Total kinetic energy from orbitals= 2.631794508885D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BH3 Optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) GSVD: LWork= 330 too small for GESVD, short by 900 words or 900 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68890 2 B 1 S Val( 2S) 0.98292 -0.10396 3 B 1 S Ryd( 3S) 0.00000 0.54800 4 B 1 S Ryd( 4S) 0.00000 3.40509 5 B 1 px Val( 2p) 0.85872 0.10696 6 B 1 px Ryd( 3p) 0.00000 0.37501 7 B 1 py Val( 2p) 0.85872 0.10696 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 2.01323 12 B 1 dxz Ryd( 3d) 0.00000 1.39254 13 B 1 dyz Ryd( 3d) 0.00000 1.39254 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01323 15 B 1 dz2 Ryd( 3d) 0.00060 1.67361 16 H 2 S Val( 1S) 1.09852 -0.03979 17 H 2 S Ryd( 2S) 0.00012 0.73981 18 H 2 px Ryd( 2p) 0.00001 2.25982 19 H 2 py Ryd( 2p) 0.00045 2.89182 20 H 2 pz Ryd( 2p) 0.00000 2.18371 21 H 3 S Val( 1S) 1.09852 -0.03979 22 H 3 S Ryd( 2S) 0.00012 0.73981 23 H 3 px Ryd( 2p) 0.00034 2.73382 24 H 3 py Ryd( 2p) 0.00012 2.41782 25 H 3 pz Ryd( 2p) 0.00000 2.18371 26 H 4 S Val( 1S) 1.09852 -0.03979 27 H 4 S Ryd( 2S) 0.00012 0.73981 28 H 4 px Ryd( 2p) 0.00034 2.73382 29 H 4 py Ryd( 2p) 0.00012 2.41782 30 H 4 pz Ryd( 2p) 0.00000 2.18371 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29733 1.99964 2.70037 0.00266 4.70267 H 2 -0.09911 0.00000 1.09852 0.00059 1.09911 H 3 -0.09911 0.00000 1.09852 0.00059 1.09911 H 4 -0.09911 0.00000 1.09852 0.00059 1.09911 ======================================================================= * Total * 0.00000 1.99964 5.99594 0.00442 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9820% of 2) Valence 5.99594 ( 99.9323% of 6) Natural Minimal Basis 7.99558 ( 99.9448% of 8) Natural Rydberg Basis 0.00442 ( 0.0552% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.72) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 7.99444 0.00556 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99480 ( 99.913% of 6) ================== ============================ Total Lewis 7.99444 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00514 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00556 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99827) BD ( 1) B 1 - H 2 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0282 -0.0142 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0202 0.0000 2. (1.99827) BD ( 1) B 1 - H 3 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 3. (1.99827) BD ( 1) B 1 - H 4 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 4. (1.99964) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 15. (0.00001) RY*(10) B 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 16. (0.00013) RY*( 1) H 2 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0000 -0.0690 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 0.52%)p99.99( 99.48%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 -0.0598 0.0345 0.0000 21. (0.00000) RY*( 2) H 3 s( 0.39%)p99.99( 99.61%) 22. (0.00001) RY*( 3) H 3 s( 0.13%)p99.99( 99.87%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0598 0.0345 0.0000 25. (0.00000) RY*( 2) H 4 s( 0.39%)p99.99( 99.61%) 26. (0.00001) RY*( 3) H 4 s( 0.13%)p99.99( 99.87%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00171) BD*( 1) B 1 - H 2 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0282 -0.0142 ( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0202 0.0000 29. (0.00171) BD*( 1) B 1 - H 3 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0142 ( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 30. (0.00171) BD*( 1) B 1 - H 4 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0142 ( 45.04%) -0.6711* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 4. CR ( 1) B 1 / 16. RY*( 1) H 2 0.57 7.45 0.058 4. CR ( 1) B 1 / 20. RY*( 1) H 3 0.57 7.45 0.058 4. CR ( 1) B 1 / 24. RY*( 1) H 4 0.57 7.45 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99827 -0.43089 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99827 -0.43089 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99827 -0.43089 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68893 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54800 6. RY*( 1) B 1 0.00000 3.40509 7. RY*( 2) B 1 0.00000 0.37501 8. RY*( 3) B 1 0.00000 0.37501 9. RY*( 4) B 1 0.00000 -0.03568 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00289 12. RY*( 7) B 1 0.00000 1.39254 13. RY*( 8) B 1 0.00000 1.39254 14. RY*( 9) B 1 0.00000 2.00289 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 2.25982 18. RY*( 3) H 2 0.00000 2.86992 19. RY*( 4) H 2 0.00000 2.18371 20. RY*( 1) H 3 0.00013 0.75929 21. RY*( 2) H 3 0.00000 2.71791 22. RY*( 3) H 3 0.00001 2.41182 23. RY*( 4) H 3 0.00000 2.18371 24. RY*( 1) H 4 0.00013 0.75929 25. RY*( 2) H 4 0.00000 2.71791 26. RY*( 3) H 4 0.00001 2.41182 27. RY*( 4) H 4 0.00000 2.18371 28. BD*( 1) B 1 - H 2 0.00171 0.43841 29. BD*( 1) B 1 - H 3 0.00171 0.43841 30. BD*( 1) B 1 - H 4 0.00171 0.43841 ------------------------------- 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 Unable to Open any file for archive entry. 1|1|UNPC-LB-119-11-S|FOpt|RB3LYP|6-31G(d,p)|B1H3|BIRDJONA2|20-May-2026 |0||# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine pop=(full,nbo)||BH3 Optimisation||0,1|B,0.,0.,0.|H,-0.0000000018,1.192 3181454,0.|H,-1.0325778024,-0.5961590743,0.|H,1.0325778042,-0.59615907 12,0.||Version=EM64W-G16RevC.01|State=1-A1'|HF=-26.6153236|RMSD=4.109e -009|RMSF=2.114e-006|Dipole=0.,0.,0.|Quadrupole=-0.5054704,-0.5054704, 1.0109407,0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@ The archive entry for this job was punched. HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed May 20 13:25:58 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=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=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=3,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Lab 2\BH3 Opt.chk" ---------------- BH3 Optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). B,0,0.,0.,0. H,0,-0.0000000018,1.1923181454,0. H,0,-1.0325778024,-0.5961590743,0. H,0,1.0325778042,-0.5961590712,0. 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 EigMax=2.50D+02 EigMin=1.00D-04 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 1.192318 0.000000 3 1 0 -1.032578 -0.596159 0.000000 4 1 0 1.032578 -0.596159 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192318 0.000000 3 H 1.192318 2.065156 0.000000 4 H 1.192318 2.065156 2.065156 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 1.192318 0.000000 3 1 0 1.032578 -0.596159 0.000000 4 1 0 -1.032578 -0.596159 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1562309 235.1562309 117.5781155 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 7.4260548774 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= 2.55D-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: "H:\Comp Lab 2\BH3 Opt.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=974610. 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. SCF Done: E(RB3LYP) = -26.6153236415 A.U. after 1 cycles NFock= 1 Conv=0.57D-09 -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=974873. 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= 9.82D-05 4.88D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.84D-07 5.51D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.69D-10 7.98D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.64D-14 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57603 1.62062 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39235 2.39235 Alpha virt. eigenvalues -- 2.55215 2.55215 3.00184 3.24489 3.24489 Alpha virt. eigenvalues -- 3.46266 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 -0.06605 1 1 B 1S 0.99266 -0.19935 0.00000 0.00000 0.00000 2 2S 0.05462 0.33253 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 0.61546 10 4XX -0.00974 0.00898 -0.02255 0.00000 0.00000 11 4YY -0.00974 0.00898 0.02255 0.00000 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.02604 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00070 0.16257 0.28054 0.00000 0.00000 17 2S 0.00307 0.11350 0.29213 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00587 0.00000 19 3PY -0.00031 -0.01021 -0.00846 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16257 -0.14027 0.24296 0.00000 22 2S 0.00307 0.11350 -0.14607 0.25299 0.00000 23 3PX -0.00027 -0.00884 0.00620 -0.00488 0.00000 24 3PY 0.00016 0.00511 0.00228 0.00620 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16257 -0.14027 -0.24296 0.00000 27 2S 0.00307 0.11350 -0.14607 -0.25299 0.00000 28 3PX 0.00027 0.00884 -0.00620 -0.00488 0.00000 29 3PY 0.00016 0.00511 0.00228 -0.00620 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16839 0.17929 0.17929 0.38115 0.38115 1 1 B 1S -0.16530 0.00000 0.00000 0.00000 0.00000 2 2S 0.24494 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.31842 0.00000 -0.98422 4 2PY 0.00000 -0.31842 0.00000 -0.98422 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57145 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.84723 0.00000 1.34060 8 3PY 0.00000 -1.84723 0.00000 1.34060 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 -0.07810 0.11077 0.00000 -0.22067 0.00000 17 2S -1.26386 1.91878 0.00000 -0.10053 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 -0.07810 -0.05538 -0.09593 0.11034 -0.19111 22 2S -1.26386 -0.95939 -1.66171 0.05027 -0.08706 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 -0.07810 -0.05538 0.09593 0.11034 0.19111 27 2S -1.26386 -0.95939 1.66171 0.05027 0.08706 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 -- 0.44413 0.47384 0.90329 0.90329 0.91301 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05073 2 2S 0.00000 -1.49866 0.00000 0.00000 -1.40815 3 2PX 0.00000 0.00000 0.00000 0.59259 0.00000 4 2PY 0.00000 0.00000 0.59259 0.00000 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74753 0.00000 0.00000 3.38217 7 3PX 0.00000 0.00000 0.00000 -1.46016 0.00000 8 3PY 0.00000 0.00000 -1.46016 0.00000 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14030 0.37089 0.00000 0.15901 11 4YY 0.00000 -0.14030 -0.37089 0.00000 0.15901 12 4ZZ 0.00000 0.04425 0.00000 0.00000 -0.26095 13 4XY 0.00000 0.00000 0.00000 0.42827 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 -0.84359 0.00000 0.61223 17 2S 0.00000 -0.36585 1.87719 0.00000 -1.40626 18 3PX 0.00000 0.00000 0.00000 0.04950 0.00000 19 3PY 0.00000 -0.00436 -0.07701 0.00000 0.05326 20 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28177 0.42180 -0.73057 0.61223 22 2S 0.00000 -0.36585 -0.93859 1.62569 -1.40626 23 3PX 0.00000 -0.00377 0.05478 -0.04538 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 0.73057 0.61223 27 2S 0.00000 -0.36585 -0.93859 -1.62569 -1.40626 28 3PX 0.00000 0.00377 -0.05478 -0.04538 -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 1.57603 1.62062 1.62062 1 1 B 1S 0.00000 0.00000 0.06778 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01253 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.18690 4 2PY 0.00000 0.00000 0.00000 -0.18690 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57333 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.40441 8 3PY 0.00000 0.00000 0.00000 -0.40441 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42598 0.69910 0.00000 11 4YY 0.00000 0.00000 -0.42598 -0.69910 0.00000 12 4ZZ 0.00000 0.00000 1.08899 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.80726 14 4XZ 0.00000 0.86906 0.00000 0.00000 0.00000 15 4YZ 0.86906 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41366 0.74548 0.00000 17 2S 0.00000 0.00000 0.00186 -0.11379 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.28430 19 3PY 0.00000 0.00000 0.07635 0.15179 0.00000 20 3PZ 0.22781 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41366 -0.37274 0.64560 22 2S 0.00000 0.00000 0.00186 0.05690 -0.09855 23 3PX 0.00000 0.00000 0.06612 0.05738 0.18492 24 3PY 0.00000 0.00000 -0.03818 0.25117 0.05738 25 3PZ -0.11390 0.19729 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41366 -0.37274 -0.64560 27 2S 0.00000 0.00000 0.00186 0.05690 0.09855 28 3PX 0.00000 0.00000 -0.06612 -0.05738 0.18492 29 3PY 0.00000 0.00000 -0.03818 0.25117 -0.05738 30 3PZ -0.11390 -0.19729 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00618 2.21192 2.39235 2.39235 2.55215 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 -0.29797 5 2PZ 0.00000 -0.17266 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 -0.47791 9 3PZ 0.00000 -0.20021 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.34469 11 4YY 0.00000 0.00000 0.00000 0.00000 0.34469 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 0.00000 -0.61576 0.00000 15 4YZ 0.00000 0.00000 -0.61576 0.00000 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 0.59258 18 3PX 0.57797 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.34241 20 3PZ 0.00000 0.60453 0.83938 0.00000 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 0.60453 -0.41969 0.72692 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 0.60453 -0.41969 -0.72692 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55215 3.00184 3.24489 3.24489 3.46266 1 1 B 1S 0.00000 -0.13587 0.00000 0.00000 -0.45577 2 2S 0.00000 1.19267 0.00000 0.00000 4.04083 3 2PX -0.29797 0.00000 0.00000 -0.97603 0.00000 4 2PY 0.00000 0.00000 0.97603 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84631 0.00000 0.00000 0.72674 7 3PX -0.47791 0.00000 0.00000 -0.18138 0.00000 8 3PY 0.00000 0.00000 0.18138 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.13892 -0.94167 0.00000 -2.35329 11 4YY 0.00000 0.13892 0.94167 0.00000 -2.35329 12 4ZZ 0.00000 -0.79559 0.00000 0.00000 -1.89165 13 4XY -0.39801 0.00000 0.00000 1.08734 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 -0.24769 -0.66372 0.00000 0.31083 17 2S 0.00000 -0.45664 -0.39136 0.00000 -0.16884 18 3PX 0.80717 0.00000 0.00000 -0.30365 0.00000 19 3PY 0.00000 0.74034 1.07816 0.00000 -0.30178 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.12519 -0.24769 0.33186 0.57480 0.31083 22 2S 0.51319 -0.45664 0.19568 0.33893 -0.16884 23 3PX -0.05501 0.64115 -0.33537 -0.88453 -0.26135 24 3PY 0.49778 -0.37017 0.49728 0.33537 0.15089 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.12519 -0.24769 0.33186 -0.57480 0.31083 27 2S -0.51319 -0.45664 0.19568 -0.33893 -0.16884 28 3PX -0.05501 -0.64115 0.33537 -0.88453 0.26135 29 3PY -0.49778 -0.37017 0.49728 -0.33537 0.15089 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05024 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33592 4 2PY 0.00000 0.00000 0.00000 0.33592 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14533 0.18423 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10442 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10442 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 -0.11498 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 -0.11498 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 0.15716 7 3PX 0.00000 0.03246 8 3PY 0.00000 0.00000 0.03246 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00536 0.00000 -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 0.07443 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 0.15618 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06512 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06512 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00355 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00355 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00722 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00196 0.03034 0.00000 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 0.15716 7 3PX 0.00000 0.03246 8 3PY 0.00000 0.00000 0.03246 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00338 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00338 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00449 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03080 0.00000 0.03287 0.00000 -0.00094 17 2S 0.04375 0.00000 0.04613 0.00000 -0.00395 18 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 19 3PY 0.00074 0.00000 0.00005 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03080 0.02466 0.00822 0.00000 0.00353 22 2S 0.04375 0.03460 0.01153 0.00000 0.00381 23 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 24 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03080 0.02466 0.00822 0.00000 0.00353 27 2S 0.04375 0.03460 0.01153 0.00000 0.00381 28 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 29 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00001 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00742 -0.00042 0.00000 0.00000 0.00000 17 2S 0.00720 -0.00109 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 19 3PY 0.00023 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 22 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 23 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 24 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 27 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 28 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 29 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21027 17 2S 0.13219 0.19647 18 3PX 0.00000 0.00000 0.00007 19 3PY 0.00000 0.00000 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 22 2S -0.00403 -0.01744 0.00010 -0.00001 0.00000 23 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -0.01744 0.00010 -0.00001 0.00000 28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21027 22 2S 0.13219 0.19647 23 3PX 0.00000 0.00000 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -0.01744 0.00009 0.00000 0.00000 28 3PX 0.00001 0.00009 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21027 27 2S 0.13219 0.19647 28 3PX 0.00000 0.00000 0.00028 29 3PY 0.00000 0.00000 0.00000 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59341 3 2PX 0.67456 4 2PY 0.67456 5 2PZ 0.00000 6 3S 0.51260 7 3PX 0.21654 8 3PY 0.21654 9 3PZ 0.00000 10 4XX 0.01591 11 4YY 0.01591 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52493 17 2S 0.50042 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52493 22 2S 0.50042 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52493 27 2S 0.50042 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673011 0.410815 0.410815 0.410815 2 H 0.410815 0.671544 -0.025422 -0.025422 3 H 0.410815 -0.025422 0.671544 -0.025422 4 H 0.410815 -0.025422 -0.025422 0.671544 Mulliken charges: 1 1 B 0.094545 2 H -0.031515 3 H -0.031515 4 H -0.031515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513688 2 H -0.171226 3 H -0.171229 4 H -0.171229 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000005 Electronic spatial extent (au): = 33.8256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0171 ZZ= -6.9774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1135 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5340 YYYY= -22.5340 ZZZZ= -6.6224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5113 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426054877424D+00 E-N=-7.542487030994D+01 KE= 2.631794506322D+01 Symmetry A1 KE= 2.486140715808D+01 Symmetry A2 KE= 5.914769004417D-34 Symmetry B1 KE= 1.456537905145D+00 Symmetry B2 KE= 3.774397698701D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771399 10.797554 2 (A1')--O -0.512538 0.904881 3 (E')--O -0.350794 0.728269 4 (E')--O -0.350794 0.728269 5 (A2")--V -0.066055 0.640365 6 (A1')--V 0.168391 0.935056 7 (E')--V 0.179292 0.644595 8 (E')--V 0.179292 0.644595 9 (E')--V 0.381147 1.276266 10 (E')--V 0.381147 1.276266 11 (A2")--V 0.444132 1.575599 12 (A1')--V 0.473841 1.100123 13 (E')--V 0.903289 2.068415 14 (E')--V 0.903289 2.068415 15 (A1')--V 0.913009 2.206185 16 (E")--V 1.170854 1.998405 17 (E")--V 1.170854 1.998405 18 (A1')--V 1.576027 2.551416 19 (E')--V 1.620624 2.662752 20 (E')--V 1.620624 2.662752 21 (A2')--V 2.006181 2.767806 22 (A2")--V 2.211923 2.992409 23 (E")--V 2.392346 3.186753 24 (E")--V 2.392346 3.186753 25 (E')--V 2.552147 3.394162 26 (E')--V 2.552147 3.394162 27 (A1')--V 3.001836 4.298292 28 (E')--V 3.244893 4.546135 29 (E')--V 3.244893 4.546135 30 (A1')--V 3.462664 7.477873 Total kinetic energy from orbitals= 2.631794506322D+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 Optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) GSVD: LWork= 330 too small for GESVD, short by 900 words or 900 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68890 2 B 1 S Val( 2S) 0.98292 -0.10396 3 B 1 S Ryd( 3S) 0.00000 0.54800 4 B 1 S Ryd( 4S) 0.00000 3.40509 5 B 1 px Val( 2p) 0.85872 0.10696 6 B 1 px Ryd( 3p) 0.00000 0.37501 7 B 1 py Val( 2p) 0.85872 0.10696 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 2.01323 12 B 1 dxz Ryd( 3d) 0.00000 1.39254 13 B 1 dyz Ryd( 3d) 0.00000 1.39254 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01323 15 B 1 dz2 Ryd( 3d) 0.00060 1.67361 16 H 2 S Val( 1S) 1.09852 -0.03979 17 H 2 S Ryd( 2S) 0.00012 0.73981 18 H 2 px Ryd( 2p) 0.00001 2.25982 19 H 2 py Ryd( 2p) 0.00045 2.89182 20 H 2 pz Ryd( 2p) 0.00000 2.18371 21 H 3 S Val( 1S) 1.09852 -0.03979 22 H 3 S Ryd( 2S) 0.00012 0.73981 23 H 3 px Ryd( 2p) 0.00034 2.73382 24 H 3 py Ryd( 2p) 0.00012 2.41782 25 H 3 pz Ryd( 2p) 0.00000 2.18371 26 H 4 S Val( 1S) 1.09852 -0.03979 27 H 4 S Ryd( 2S) 0.00012 0.73981 28 H 4 px Ryd( 2p) 0.00034 2.73382 29 H 4 py Ryd( 2p) 0.00012 2.41782 30 H 4 pz Ryd( 2p) 0.00000 2.18371 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 -6.68893 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54800 6. RY*( 1) B 1 0.00000 3.40509 7. RY*( 2) B 1 0.00000 0.37501 8. RY*( 3) B 1 0.00000 0.37501 9. RY*( 4) B 1 0.00000 -0.03568 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00289 12. RY*( 7) B 1 0.00000 1.39254 13. RY*( 8) B 1 0.00000 1.39254 14. RY*( 9) B 1 0.00000 2.00289 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 2.25982 18. RY*( 3) H 2 0.00000 2.86992 19. RY*( 4) H 2 0.00000 2.18371 20. RY*( 1) H 3 0.00013 0.75929 21. RY*( 2) H 3 0.00000 2.71791 22. RY*( 3) H 3 0.00001 2.41182 23. RY*( 4) H 3 0.00000 2.18371 24. RY*( 1) H 4 0.00013 0.75929 25. RY*( 2) H 4 0.00000 2.71791 26. RY*( 3) H 4 0.00001 2.41182 27. RY*( 4) H 4 0.00000 2.18371 28. BD*( 1) B 1 - H 2 0.00171 0.43841 29. BD*( 1) B 1 - H 3 0.00171 0.43841 30. BD*( 1) B 1 - H 4 0.00171 0.43841 ------------------------------- 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 --- -11.6940 -11.6861 -6.5543 0.0007 0.0280 0.4289 Low frequencies --- 1162.9745 1213.1390 1213.1392 Diagonal vibrational polarizability: 0.7179799 0.7179481 1.8418511 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 -- 1162.9745 1213.1390 1213.1392 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9986 0.9600 0.9600 IR Inten -- 92.5682 14.0550 14.0544 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.16 -0.10 0.00 0.00 0.00 -0.10 0.00 2 1 0.00 0.00 0.57 0.81 0.00 0.00 0.00 -0.08 0.00 3 1 0.00 0.00 0.57 0.14 0.39 0.00 0.39 0.59 0.00 4 1 0.00 0.00 0.57 0.14 -0.39 0.00 -0.39 0.59 0.00 4 5 6 A1' E' E' Frequencies -- 2582.5813 2715.7180 2715.7189 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9604 4.8987 4.8987 IR Inten -- 0.0000 126.3320 126.3260 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 -- 7.67465 7.67465 15.34930 X -0.10624 0.99434 0.00000 Y 0.99434 0.10624 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28572 11.28572 5.64286 Rotational constants (GHZ): 235.15623 235.15623 117.57812 Zero-point vibrational energy 69403.0 (Joules/Mol) 16.58771 (Kcal/Mol) Vibrational temperatures: 1673.26 1745.44 1745.44 3715.76 3907.31 (Kelvin) 3907.31 Zero-point correction= 0.026434 (Hartree/Particle) Thermal correction to Energy= 0.029318 Thermal correction to Enthalpy= 0.030262 Thermal correction to Gibbs Free Energy= 0.008883 Sum of electronic and zero-point Energies= -26.588889 Sum of electronic and thermal Energies= -26.586006 Sum of electronic and thermal Enthalpies= -26.585061 Sum of electronic and thermal Free Energies= -26.606441 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.397 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 16.620 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.820689D-04 -4.085821 -9.407951 Total V=0 0.118319D+09 8.073054 18.588894 Vib (Bot) 0.700184D-12 -12.154788 -27.987433 Vib (V=0) 0.100946D+01 0.004087 0.009412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315169 14.541215 Rotational 0.567279D+02 1.753797 4.038267 ***** 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 0.000004227 0.000000000 3 1 -0.000003661 -0.000002114 0.000000000 4 1 0.000003661 -0.000002114 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000002114 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004227 RMS 0.000002767 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 0.25072 R2 0.00183 0.25072 R3 0.00183 0.00183 0.25072 A1 0.00425 0.00425 -0.00850 0.05658 A2 0.00425 -0.00850 0.00425 -0.02829 0.05658 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 0.05658 D1 0.00000 0.05137 ITU= 0 Eigenvalues --- 0.05137 0.08389 0.08389 0.24988 0.24988 Eigenvalues --- 0.25438 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25315 0.00000 0.00000 0.00002 0.00002 2.25317 R2 2.25315 0.00000 0.00000 0.00002 0.00002 2.25317 R3 2.25315 0.00000 0.00000 0.00002 0.00002 2.25317 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 0.000004 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000017 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-1.053697D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1923 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1923 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.133076D+02 0.197198D+01 0.219412D+01 aniso 0.768463D+01 0.113874D+01 0.126702D+01 xx 0.158694D+02 0.235160D+01 0.261651D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.158688D+02 0.235152D+01 0.261641D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.818447D+01 0.121281D+01 0.134944D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-LB-119-11-S|Freq|RB3LYP|6-31G(d,p)|B1H3|BIRDJONA2|20-May-2026 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq||BH3 Optimisation||0,1|B,0.,0.,0.|H,-0.0000000018,1.1923181454,0. |H,-1.0325778024,-0.5961590743,0.|H,1.0325778042,-0.5961590712,0.||Ver sion=EM64W-G16RevC.01|State=1-A1'|HF=-26.6153236|RMSD=5.702e-010|RMSF= 2.114e-006|ZeroPoint=0.0264342|Thermal=0.0293181|ETot=-26.5860056|HTot =-26.5850614|GTot=-26.6064408|Dipole=0.,0.,0.|DipoleDeriv=0.5332515,0. ,0.,0.,0.5332319,0.,0.,0.,0.4745813,-0.0877037,0.,0.,0.,-0.2677755,0., 0.,0.,-0.1581993,-0.2227657,-0.0779741,0.,-0.0779718,-0.1327249,0.,0., 0.,-0.1581951,-0.2227657,0.0779741,0.,0.0779718,-0.1327249,0.,0.,0.,-0 .1581951|Polar=15.8693818,0.,15.8688161,0.,0.,8.1844686|Quadrupole=-0. 5054704,-0.5054704,1.0109408,0.,0.,0.|PG=D03H [O(B1),3C2(H1)]|NImag=0| |0.41914641,0.,0.41914874,0.,0.,0.12141273,-0.04034823,0.,0.,0.0334358 5,0.,-0.23908419,0.,0.,0.25072059,0.,0.,-0.04046975,0.,0.,0.01348644,- 0.18939965,-0.08605516,0.,0.00345623,0.00124584,0.,0.19639940,-0.08605 490,-0.09003225,0.,-0.01730969,-0.00581824,0.,0.09408705,0.08775703,0. ,0.,-0.04047062,0.,0.,0.01349165,0.,0.,0.01348644,-0.18939965,0.086055 16,0.,0.00345623,-0.00124584,0.,-0.01045547,0.00927776,0.,0.19639940,0 .08605490,-0.09003225,0.,0.01730969,-0.00581824,0.,-0.00927777,0.00809 346,0.,-0.09408705,0.08775703,0.,0.,-0.04047062,0.,0.,0.01349165,0.,0. ,0.01349165,0.,0.,0.01348644||0.,0.,0.,0.,-0.00000423,0.,0.00000366,0. 00000211,0.,-0.00000366,0.00000211,0.|||@ The archive entry for this job was punched. A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed May 20 13:26:07 2026.