Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10928. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ps817\Desktop\inorganiclab\PS817_BH3_OPT_FREQ_SYM.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------ BH3_OPT_FREQ_FINAL ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19254 0. H 1.03277 -0.59627 0. H -1.03277 -0.59627 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1925 estimate D2E/DX2 ! ! R2 R(1,3) 1.1925 estimate D2E/DX2 ! ! R3 R(1,4) 1.1925 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192535 0.000000 3 1 0 1.032766 -0.596268 0.000000 4 1 0 -1.032766 -0.596268 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192535 0.000000 3 H 1.192535 2.065532 0.000000 4 H 1.192535 2.065532 2.065532 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 1.192535 0.000000 3 1 0 -1.032766 -0.596268 0.000000 4 1 0 1.032766 -0.596268 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.0705637 235.0705637 117.5352819 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 7.4247021001 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.20D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=992019. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153235723 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77147 -0.51250 -0.35077 -0.35077 Alpha virt. eigenvalues -- -0.06606 0.16830 0.17924 0.17924 0.38117 Alpha virt. eigenvalues -- 0.38117 0.44412 0.47390 0.90319 0.90319 Alpha virt. eigenvalues -- 0.91286 1.17085 1.17085 1.57586 1.62040 Alpha virt. eigenvalues -- 1.62040 2.00618 2.21181 2.39213 2.39213 Alpha virt. eigenvalues -- 2.55178 2.55178 3.00137 3.24440 3.24440 Alpha virt. eigenvalues -- 3.46285 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77147 -0.51250 -0.35077 -0.35077 -0.06606 1 1 B 1S 0.99266 -0.19934 0.00000 0.00000 0.00000 2 2S 0.05461 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.40980 0.00000 4 2PY 0.00000 0.00000 0.40980 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48412 6 3S -0.01701 0.27988 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12742 0.00000 8 3PY 0.00000 0.00000 0.12742 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61546 10 4XX -0.00974 0.00899 -0.02255 0.00000 0.00000 11 4YY -0.00974 0.00899 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 0.16255 0.28053 0.00000 0.00000 17 2S 0.00307 0.11351 0.29217 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00586 0.00000 19 3PY -0.00031 -0.01021 -0.00846 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16255 -0.14027 -0.24295 0.00000 22 2S 0.00307 0.11351 -0.14608 -0.25302 0.00000 23 3PX 0.00027 0.00884 -0.00620 -0.00488 0.00000 24 3PY 0.00016 0.00510 0.00228 -0.00620 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16255 -0.14027 0.24295 0.00000 27 2S 0.00307 0.11351 -0.14608 0.25302 0.00000 28 3PX -0.00027 -0.00884 0.00620 -0.00488 0.00000 29 3PY 0.00016 0.00510 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 -- 0.16830 0.17924 0.17924 0.38117 0.38117 1 1 B 1S -0.16533 0.00000 0.00000 0.00000 0.00000 2 2S 0.24495 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.31859 0.00000 0.00000 -0.98430 4 2PY 0.00000 0.00000 -0.31859 -0.98430 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57007 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.84656 0.00000 0.00000 1.34106 8 3PY 0.00000 0.00000 -1.84656 1.34106 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00873 0.00000 -0.02906 0.03338 0.00000 11 4YY 0.00873 0.00000 0.02906 -0.03338 0.00000 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.03356 0.00000 0.00000 0.03854 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 -0.07817 0.00000 0.11078 -0.22063 0.00000 17 2S -1.26330 0.00000 1.91809 -0.10105 0.00000 18 3PX 0.00000 0.02362 0.00000 0.00000 0.00418 19 3PY -0.00565 0.00000 0.00365 0.03949 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07817 0.09594 -0.05539 0.11032 0.19107 22 2S -1.26330 1.66111 -0.95904 0.05053 0.08751 23 3PX 0.00490 0.00317 0.01181 0.01529 0.03066 24 3PY 0.00283 -0.01181 -0.01681 0.01300 0.01529 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07817 -0.09594 -0.05539 0.11032 -0.19107 27 2S -1.26330 -1.66111 -0.95904 0.05053 -0.08751 28 3PX -0.00490 0.00317 -0.01181 -0.01529 0.03066 29 3PY 0.00283 0.01181 -0.01681 0.01300 -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 -- 0.44412 0.47390 0.90319 0.90319 0.91286 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05072 2 2S 0.00000 -1.49874 0.00000 0.00000 -1.40812 3 2PX 0.00000 0.00000 -0.59254 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59254 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74703 0.00000 0.00000 3.38130 7 3PX 0.00000 0.00000 1.45976 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.45976 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14031 0.00000 0.37076 0.15893 11 4YY 0.00000 -0.14031 0.00000 -0.37076 0.15893 12 4ZZ 0.00000 0.04426 0.00000 0.00000 -0.26079 13 4XY 0.00000 0.00000 -0.42811 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.28182 0.00000 -0.84374 0.61226 17 2S 0.00000 -0.36564 0.00000 1.87683 -1.40600 18 3PX 0.00000 0.00000 -0.04947 0.00000 0.00000 19 3PY 0.00000 -0.00433 0.00000 -0.07691 0.05320 20 3PZ 0.01327 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28182 -0.73070 0.42187 0.61226 22 2S 0.00000 -0.36564 1.62538 -0.93842 -1.40600 23 3PX 0.00000 0.00375 0.04531 -0.05472 -0.04607 24 3PY 0.00000 0.00216 0.05472 0.01788 -0.02660 25 3PZ 0.01327 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28182 0.73070 0.42187 0.61226 27 2S 0.00000 -0.36564 -1.62538 -0.93842 -1.40600 28 3PX 0.00000 -0.00375 0.04531 0.05472 0.04607 29 3PY 0.00000 0.00216 -0.05472 0.01788 -0.02660 30 3PZ 0.01327 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 1.57586 1.62040 1.62040 1 1 B 1S 0.00000 0.00000 0.06775 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01215 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18652 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18652 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57341 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40458 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40458 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42595 0.00000 0.69917 11 4YY 0.00000 0.00000 -0.42595 0.00000 -0.69917 12 4ZZ 0.00000 0.00000 1.08892 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80733 0.00000 14 4XZ 0.00000 0.86910 0.00000 0.00000 0.00000 15 4YZ 0.86910 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41349 0.00000 0.74525 17 2S 0.00000 0.00000 0.00189 0.00000 -0.11366 18 3PX 0.00000 0.00000 0.00000 0.28423 0.00000 19 3PY 0.00000 0.00000 0.07637 0.00000 0.15177 20 3PZ 0.22782 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41349 -0.64541 -0.37263 22 2S 0.00000 0.00000 0.00189 0.09843 0.05683 23 3PX 0.00000 0.00000 -0.06614 0.18488 -0.05736 24 3PY 0.00000 0.00000 -0.03819 -0.05736 0.25112 25 3PZ -0.11391 -0.19730 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41349 0.64541 -0.37263 27 2S 0.00000 0.00000 0.00189 -0.09843 0.05683 28 3PX 0.00000 0.00000 0.06614 0.18488 0.05736 29 3PY 0.00000 0.00000 -0.03819 0.05736 0.25112 30 3PZ -0.11391 0.19730 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00618 2.21181 2.39213 2.39213 2.55178 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 -0.29770 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.17244 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 -0.47801 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.20027 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 -0.39779 14 4XZ 0.00000 0.00000 0.00000 0.61557 0.00000 15 4YZ 0.00000 0.00000 -0.61557 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.57797 0.00000 0.00000 0.00000 0.80714 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.60451 0.83931 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.12518 22 2S 0.00000 0.00000 0.00000 0.00000 -0.51311 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.05494 24 3PY 0.50054 0.00000 0.00000 0.00000 -0.49773 25 3PZ 0.00000 0.60451 -0.41966 0.72686 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12518 27 2S 0.00000 0.00000 0.00000 0.00000 0.51311 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.05494 29 3PY -0.50054 0.00000 0.00000 0.00000 0.49773 30 3PZ 0.00000 0.60451 -0.41966 -0.72686 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55178 3.00137 3.24440 3.24440 3.46285 1 1 B 1S 0.00000 -0.13613 0.00000 0.00000 -0.45569 2 2S 0.00000 1.19360 0.00000 0.00000 4.04068 3 2PX 0.00000 0.00000 -0.97531 0.00000 0.00000 4 2PY -0.29770 0.00000 0.00000 0.97531 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84688 0.00000 0.00000 0.72598 7 3PX 0.00000 0.00000 -0.18159 0.00000 0.00000 8 3PY -0.47801 0.00000 0.00000 0.18159 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.34450 0.13779 0.00000 -0.94128 -2.35328 11 4YY 0.34450 0.13779 0.00000 0.94128 -2.35328 12 4ZZ 0.00000 -0.79634 0.00000 0.00000 -1.89140 13 4XY 0.00000 0.00000 1.08690 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 -0.14454 -0.24723 0.00000 -0.66304 0.31070 17 2S 0.59249 -0.45673 0.00000 -0.39145 -0.16850 18 3PX 0.00000 0.00000 -0.30350 0.00000 0.00000 19 3PY -0.34231 0.74007 0.00000 1.07797 -0.30211 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07227 -0.24723 -0.57421 0.33152 0.31070 22 2S -0.29624 -0.45673 -0.33901 0.19573 -0.16850 23 3PX -0.49773 -0.64092 -0.88435 0.33535 0.26163 24 3PY 0.51978 -0.37003 -0.33535 0.49712 0.15105 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.07227 -0.24723 0.57421 0.33152 0.31070 27 2S -0.29624 -0.45673 0.33901 0.19573 -0.16850 28 3PX 0.49773 0.64092 -0.88435 -0.33535 -0.26163 29 3PY 0.51978 -0.37003 0.33535 0.49712 0.15105 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05023 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33587 4 2PY 0.00000 0.00000 0.00000 0.33587 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14534 0.18427 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10443 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10443 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02292 0.00491 0.00000 -0.01848 0.00000 11 4YY -0.02292 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 -0.06619 0.10803 0.00000 0.22992 0.00000 17 2S -0.03916 0.07583 0.00000 0.23946 0.00000 18 3PX 0.00000 0.00000 0.00481 0.00000 0.00000 19 3PY 0.00345 -0.00682 0.00000 -0.00694 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06619 0.10803 -0.19912 -0.11496 0.00000 22 2S -0.03916 0.07583 -0.20738 -0.11973 0.00000 23 3PX -0.00299 0.00591 -0.00400 -0.00508 0.00000 24 3PY -0.00172 0.00341 -0.00508 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06619 0.10803 0.19912 -0.11496 0.00000 27 2S -0.03916 0.07583 0.20738 -0.11973 0.00000 28 3PX 0.00299 -0.00591 -0.00400 0.00508 0.00000 29 3PY -0.00172 0.00341 0.00508 0.00187 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15724 7 3PX 0.00000 0.03247 8 3PY 0.00000 0.00000 0.03247 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 0.09101 0.00000 0.07149 0.00000 -0.00972 17 2S 0.06343 0.00000 0.07446 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 0.09101 -0.06191 -0.03574 0.00000 0.00926 22 2S 0.06343 -0.06448 -0.03723 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 0.09101 0.06191 -0.03574 0.00000 0.00926 27 2S 0.06343 0.06448 -0.03723 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 0.21024 17 2S 0.20082 0.19651 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00807 -0.00726 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02585 -0.04506 -0.00285 -0.00095 0.00000 22 2S -0.04506 -0.05957 -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 -0.02585 -0.04506 0.00285 -0.00095 0.00000 27 2S -0.04506 -0.05957 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 0.21024 22 2S 0.20082 0.19651 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 -0.02585 -0.04506 0.00224 -0.00199 0.00000 27 2S -0.04506 -0.05957 0.00135 -0.00265 0.00000 28 3PX -0.00224 -0.00135 -0.00019 0.00000 0.00000 29 3PY -0.00199 -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 0.21024 27 2S 0.20082 0.19651 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 2.05023 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33587 4 2PY 0.00000 0.00000 0.00000 0.33587 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15622 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06513 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06513 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 0.03032 0.00000 0.09262 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 0.03032 0.06946 0.02315 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 0.03032 0.06946 0.02315 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 0.15724 7 3PX 0.00000 0.03247 8 3PY 0.00000 0.00000 0.03247 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 0.03079 0.00000 0.03288 0.00000 -0.00094 17 2S 0.04376 0.00000 0.04615 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 0.03079 0.02466 0.00822 0.00000 0.00353 22 2S 0.04376 0.03461 0.01154 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 0.03079 0.02466 0.00822 0.00000 0.00353 27 2S 0.04376 0.03461 0.01154 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 0.21024 17 2S 0.13220 0.19651 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 -0.00402 0.00001 0.00000 0.00000 22 2S -0.00402 -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 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -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 0.21024 22 2S 0.13220 0.19651 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 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -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 0.21024 27 2S 0.13220 0.19651 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 0.59338 3 2PX 0.67444 4 2PY 0.67444 5 2PZ 0.00000 6 3S 0.51273 7 3PX 0.21658 8 3PY 0.21658 9 3PZ 0.00000 10 4XX 0.01592 11 4YY 0.01592 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52486 17 2S 0.50050 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52486 22 2S 0.50050 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52486 27 2S 0.50050 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673089 0.410778 0.410778 0.410778 2 H 0.410778 0.671577 -0.025415 -0.025415 3 H 0.410778 -0.025415 0.671577 -0.025415 4 H 0.410778 -0.025415 -0.025415 0.671577 Mulliken charges: 1 1 B 0.094577 2 H -0.031526 3 H -0.031526 4 H -0.031526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8328 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= -9.0178 YY= -9.0178 ZZ= -6.9782 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= 0.1137 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1137 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5409 YYYY= -22.5409 ZZZZ= -6.6237 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5136 XXZZ= -5.0920 YYZZ= -5.0920 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.424702100105D+00 E-N=-7.542163384632D+01 KE= 2.631728827377D+01 Symmetry A1 KE= 2.486097812406D+01 Symmetry A2 KE= 5.910429856562D-34 Symmetry B1 KE= 1.456310149717D+00 Symmetry B2 KE= 3.772958266590D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771467 10.797574 2 (A1')--O -0.512504 0.904760 3 (E')--O -0.350772 0.728155 4 (E')--O -0.350772 0.728155 5 (A2")--V -0.066062 0.640373 6 (A1')--V 0.168297 0.935186 7 (E')--V 0.179239 0.644712 8 (E')--V 0.179239 0.644712 9 (E')--V 0.381174 1.276351 10 (E')--V 0.381174 1.276351 11 (A2")--V 0.444120 1.575604 12 (A1')--V 0.473897 1.100217 13 (E')--V 0.903193 2.068325 14 (E')--V 0.903193 2.068325 15 (A1')--V 0.912865 2.205947 16 (E")--V 1.170854 1.998384 17 (E")--V 1.170854 1.998384 18 (A1')--V 1.575858 2.551113 19 (E')--V 1.620398 2.662381 20 (E')--V 1.620398 2.662381 21 (A2')--V 2.006185 2.767765 22 (A2")--V 2.211811 2.992218 23 (E")--V 2.392130 3.186512 24 (E")--V 2.392130 3.186512 25 (E')--V 2.551776 3.393681 26 (E')--V 2.551776 3.393681 27 (A1')--V 3.001366 4.298644 28 (E')--V 3.244401 4.545225 29 (E')--V 3.244401 4.545225 30 (A1')--V 3.462853 7.477181 Total kinetic energy from orbitals= 2.631728827377D+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_OPT_FREQ_FINAL Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68901 2 B 1 S Val( 2S) 0.98305 -0.10412 3 B 1 S Ryd( 3S) 0.00000 0.54797 4 B 1 S Ryd( 4S) 0.00000 3.40523 5 B 1 px Val( 2p) 0.85868 0.10683 6 B 1 px Ryd( 3p) 0.00000 0.37504 7 B 1 py Val( 2p) 0.85868 0.10683 8 B 1 py Ryd( 3p) 0.00000 0.37504 9 B 1 pz Val( 2p) 0.00000 -0.03571 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01279 12 B 1 dxz Ryd( 3d) 0.00000 1.39244 13 B 1 dyz Ryd( 3d) 0.00000 1.39244 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01279 15 B 1 dz2 Ryd( 3d) 0.00060 1.67346 16 H 2 S Val( 1S) 1.09851 -0.03988 17 H 2 S Ryd( 2S) 0.00012 0.73983 18 H 2 px Ryd( 2p) 0.00001 2.25967 19 H 2 py Ryd( 2p) 0.00045 2.89148 20 H 2 pz Ryd( 2p) 0.00000 2.18360 21 H 3 S Val( 1S) 1.09851 -0.03988 22 H 3 S Ryd( 2S) 0.00012 0.73983 23 H 3 px Ryd( 2p) 0.00034 2.73353 24 H 3 py Ryd( 2p) 0.00012 2.41762 25 H 3 pz Ryd( 2p) 0.00000 2.18360 26 H 4 S Val( 1S) 1.09851 -0.03988 27 H 4 S Ryd( 2S) 0.00012 0.73983 28 H 4 px Ryd( 2p) 0.00034 2.73353 29 H 4 py Ryd( 2p) 0.00012 2.41762 30 H 4 pz Ryd( 2p) 0.00000 2.18360 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29728 1.99964 2.70042 0.00266 4.70272 H 2 -0.09909 0.00000 1.09851 0.00059 1.09909 H 3 -0.09909 0.00000 1.09851 0.00059 1.09909 H 4 -0.09909 0.00000 1.09851 0.00059 1.09909 ======================================================================= * 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 7.99443 0.00557 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99479 ( 99.913% of 6) ================== ============================ Total Lewis 7.99443 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00516 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00557 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99826) 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 -0.0283 -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. (1.99826) 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. (1.99826) 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 -0.0691 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 0.0599 0.0346 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 -0.0599 0.0346 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. (0.00172) 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 -0.0283 -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. (0.00172) 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. (0.00172) 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 1.99826 -0.43085 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99826 -0.43085 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99826 -0.43085 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68904 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54797 6. RY*( 1) B 1 0.00000 3.40523 7. RY*( 2) B 1 0.00000 0.37504 8. RY*( 3) B 1 0.00000 0.37504 9. RY*( 4) B 1 0.00000 -0.03571 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00246 12. RY*( 7) B 1 0.00000 1.39244 13. RY*( 8) B 1 0.00000 1.39244 14. RY*( 9) B 1 0.00000 2.00246 15. RY*( 10) B 1 0.00001 1.66947 16. RY*( 1) H 2 0.00013 0.75934 17. RY*( 2) H 2 0.00001 2.25967 18. RY*( 3) H 2 0.00000 2.86955 19. RY*( 4) H 2 0.00000 2.18360 20. RY*( 1) H 3 0.00013 0.75934 21. RY*( 2) H 3 0.00000 2.71760 22. RY*( 3) H 3 0.00001 2.41162 23. RY*( 4) H 3 0.00000 2.18360 24. RY*( 1) H 4 0.00013 0.75934 25. RY*( 2) H 4 0.00000 2.71760 26. RY*( 3) H 4 0.00001 2.41162 27. RY*( 4) H 4 0.00000 2.18360 28. BD*( 1) B 1 - H 2 0.00172 0.43814 29. BD*( 1) B 1 - H 3 0.00172 0.43814 30. BD*( 1) B 1 - H 4 0.00172 0.43814 ------------------------------- Total Lewis 7.99443 ( 99.9303%) Valence non-Lewis 0.00516 ( 0.0645%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.000097218 0.000000000 3 1 -0.000084193 0.000048609 0.000000000 4 1 0.000084193 0.000048609 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097218 RMS 0.000048609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097218 RMS 0.000063644 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25218 R2 0.00000 0.25218 R3 0.00000 0.00000 0.25218 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 0.25218 0.25218 Eigenvalues --- 0.25218 RFO step: Lambda=-1.12434033D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.19D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25357 -0.00010 0.00000 -0.00039 -0.00039 2.25318 R2 2.25357 -0.00010 0.00000 -0.00039 -0.00039 2.25318 R3 2.25357 -0.00010 0.00000 -0.00039 -0.00039 2.25318 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-5.621702D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1925 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1925 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.1925 -DE/DX = -0.0001 ! ! 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 1.192535 0.000000 3 1 0 1.032766 -0.596268 0.000000 4 1 0 -1.032766 -0.596268 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192535 0.000000 3 H 1.192535 2.065532 0.000000 4 H 1.192535 2.065532 2.065532 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 1.192535 0.000000 3 1 0 -1.032766 -0.596268 0.000000 4 1 0 1.032766 -0.596268 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.0705637 235.0705637 117.5352819 1|1| IMPERIAL COLLEGE-SKCH-135-007|FOpt|RB3LYP|6-31G(d,p)|B1H3|PS817|0 7-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity||BH3_OPT_FREQ_FINAL||0,1|B,0.,0.,0.|H,-0.000000002,1.19253538,0.| H,1.032765935,-0.5962676883,0.|H,-1.032765933,-0.5962676917,0.||Versio n=EM64W-G09RevD.01|State=1-A1'|HF=-26.6153236|RMSD=1.308e-009|RMSF=4.8 61e-005|Dipole=0.,0.,0.|Quadrupole=-0.5054595,-0.5054595,1.010919,0.,0 .,0.|PG=D03H [O(B1),3C2(H1)]||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 07 16:50:26 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ps817\Desktop\inorganiclab\PS817_BH3_OPT_FREQ_SYM.chk" ------------------ BH3_OPT_FREQ_FINAL ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,0.,0.,0. H,0,-0.000000002,1.19253538,0. H,0,1.032765935,-0.5962676883,0. H,0,-1.032765933,-0.5962676917,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1925 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1925 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1925 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192535 0.000000 3 1 0 1.032766 -0.596268 0.000000 4 1 0 -1.032766 -0.596268 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192535 0.000000 3 H 1.192535 2.065532 0.000000 4 H 1.192535 2.065532 2.065532 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 1.192535 0.000000 3 1 0 -1.032766 -0.596268 0.000000 4 1 0 1.032766 -0.596268 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.0705637 235.0705637 117.5352819 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 7.4247021001 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.20D-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: "\\icnas1.cc.ic.ac.uk\ps817\Desktop\inorganiclab\PS817_BH3_OPT_FREQ_SYM.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 (?A) (?A) (?B) (?B) Virtual (A2") (?A) (?B) (?B) (?B) (?B) (A2") (?A) (?B) (?B) (?A) (?C) (?C) (?A) (?B) (?B) (?A) (A2") (?C) (?C) (?B) (?B) (?A) (?B) (?B) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=992019. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -26.6153235723 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0113 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970043. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 8.59D+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= 6.52D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.77D-05 4.86D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.86D-07 5.53D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.71D-10 8.02D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.73D-14 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 5.70D-17 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 (?A) (?A) (?B) (?B) Virtual (A2") (?A) (?B) (?B) (?B) (?B) (A2") (?A) (?B) (?B) (?A) (?C) (?C) (?A) (?B) (?B) (?A) (A2") (?C) (?C) (?B) (?B) (?A) (?B) (?B) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -6.77147 -0.51250 -0.35077 -0.35077 Alpha virt. eigenvalues -- -0.06606 0.16830 0.17924 0.17924 0.38117 Alpha virt. eigenvalues -- 0.38117 0.44412 0.47390 0.90319 0.90319 Alpha virt. eigenvalues -- 0.91286 1.17085 1.17085 1.57586 1.62040 Alpha virt. eigenvalues -- 1.62040 2.00618 2.21181 2.39213 2.39213 Alpha virt. eigenvalues -- 2.55178 2.55178 3.00137 3.24440 3.24440 Alpha virt. eigenvalues -- 3.46285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O (A2")--V Eigenvalues -- -6.77147 -0.51250 -0.35077 -0.35077 -0.06606 1 1 B 1S 0.99266 -0.19934 0.00000 0.00000 0.00000 2 2S 0.05461 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.40980 0.00000 4 2PY 0.00000 0.00000 0.40980 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48412 6 3S -0.01701 0.27988 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12742 0.00000 8 3PY 0.00000 0.00000 0.12742 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61546 10 4XX -0.00974 0.00899 -0.02255 0.00000 0.00000 11 4YY -0.00974 0.00899 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 0.16255 0.28053 0.00000 0.00000 17 2S 0.00307 0.11351 0.29217 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00586 0.00000 19 3PY -0.00031 -0.01021 -0.00846 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16255 -0.14027 -0.24295 0.00000 22 2S 0.00307 0.11351 -0.14608 -0.25302 0.00000 23 3PX 0.00027 0.00884 -0.00620 -0.00488 0.00000 24 3PY 0.00016 0.00510 0.00228 -0.00620 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16255 -0.14027 0.24295 0.00000 27 2S 0.00307 0.11351 -0.14608 0.25302 0.00000 28 3PX -0.00027 -0.00884 0.00620 -0.00488 0.00000 29 3PY 0.00016 0.00510 0.00228 0.00620 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 6 7 8 9 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0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03079 0.00000 0.03288 0.00000 -0.00094 17 2S 0.04376 0.00000 0.04615 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 0.03079 0.02466 0.00822 0.00000 0.00353 22 2S 0.04376 0.03461 0.01154 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 0.03079 0.02466 0.00822 0.00000 0.00353 27 2S 0.04376 0.03461 0.01154 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 0.21024 17 2S 0.13220 0.19651 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 -0.00402 0.00001 0.00000 0.00000 22 2S -0.00402 -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 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -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 0.21024 22 2S 0.13220 0.19651 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 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -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 0.21024 27 2S 0.13220 0.19651 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 0.59338 3 2PX 0.67444 4 2PY 0.67444 5 2PZ 0.00000 6 3S 0.51273 7 3PX 0.21658 8 3PY 0.21658 9 3PZ 0.00000 10 4XX 0.01592 11 4YY 0.01592 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52486 17 2S 0.50050 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52486 22 2S 0.50050 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52486 27 2S 0.50050 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673089 0.410778 0.410778 0.410778 2 H 0.410778 0.671577 -0.025415 -0.025415 3 H 0.410778 -0.025415 0.671577 -0.025415 4 H 0.410778 -0.025415 -0.025415 0.671577 Mulliken charges: 1 1 B 0.094577 2 H -0.031526 3 H -0.031526 4 H -0.031526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513749 2 H -0.171242 3 H -0.171248 4 H -0.171248 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8328 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= -9.0178 YY= -9.0178 ZZ= -6.9782 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= 0.1137 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1137 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5409 YYYY= -22.5409 ZZZZ= -6.6237 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5136 XXZZ= -5.0920 YYZZ= -5.0920 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.424702100105D+00 E-N=-7.542163384632D+01 KE= 2.631728827377D+01 Symmetry A1 KE= 2.486097812406D+01 Symmetry A2 KE= 5.910429856562D-34 Symmetry B1 KE= 1.456310149717D+00 Symmetry B2 KE= 3.772958266590D-33 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.771467 10.797574 2 O -0.512504 0.904760 3 O -0.350772 0.728155 4 O -0.350772 0.728155 5 (A2")--V -0.066062 0.640373 6 V 0.168297 0.935186 7 V 0.179239 0.644712 8 V 0.179239 0.644712 9 V 0.381174 1.276351 10 V 0.381174 1.276351 11 (A2")--V 0.444120 1.575604 12 V 0.473897 1.100217 13 V 0.903193 2.068325 14 V 0.903193 2.068325 15 V 0.912865 2.205947 16 V 1.170854 1.998384 17 V 1.170854 1.998384 18 V 1.575858 2.551113 19 V 1.620398 2.662381 20 V 1.620398 2.662381 21 V 2.006185 2.767765 22 (A2")--V 2.211811 2.992218 23 V 2.392130 3.186512 24 V 2.392130 3.186512 25 V 2.551776 3.393681 26 V 2.551776 3.393681 27 V 3.001366 4.298644 28 V 3.244401 4.545225 29 V 3.244401 4.545225 30 V 3.462853 7.477181 Total kinetic energy from orbitals= 2.631728827377D+01 Exact polarizability: 15.874 0.000 15.874 0.000 0.000 8.185 Approx polarizability: 18.737 0.000 18.737 0.000 0.000 10.595 ******************************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_OPT_FREQ_FINAL Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68901 2 B 1 S Val( 2S) 0.98305 -0.10412 3 B 1 S Ryd( 3S) 0.00000 0.54797 4 B 1 S Ryd( 4S) 0.00000 3.40523 5 B 1 px Val( 2p) 0.85868 0.10683 6 B 1 px Ryd( 3p) 0.00000 0.37504 7 B 1 py Val( 2p) 0.85868 0.10683 8 B 1 py Ryd( 3p) 0.00000 0.37504 9 B 1 pz Val( 2p) 0.00000 -0.03571 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01279 12 B 1 dxz Ryd( 3d) 0.00000 1.39244 13 B 1 dyz Ryd( 3d) 0.00000 1.39244 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01279 15 B 1 dz2 Ryd( 3d) 0.00060 1.67346 16 H 2 S Val( 1S) 1.09851 -0.03988 17 H 2 S Ryd( 2S) 0.00012 0.73983 18 H 2 px Ryd( 2p) 0.00001 2.25967 19 H 2 py Ryd( 2p) 0.00045 2.89148 20 H 2 pz Ryd( 2p) 0.00000 2.18360 21 H 3 S Val( 1S) 1.09851 -0.03988 22 H 3 S Ryd( 2S) 0.00012 0.73983 23 H 3 px Ryd( 2p) 0.00034 2.73353 24 H 3 py Ryd( 2p) 0.00012 2.41762 25 H 3 pz Ryd( 2p) 0.00000 2.18360 26 H 4 S Val( 1S) 1.09851 -0.03988 27 H 4 S Ryd( 2S) 0.00012 0.73983 28 H 4 px Ryd( 2p) 0.00034 2.73353 29 H 4 py Ryd( 2p) 0.00012 2.41762 30 H 4 pz Ryd( 2p) 0.00000 2.18360 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 0.29728 1.99964 2.70042 0.00266 4.70272 H 2 -0.09909 0.00000 1.09851 0.00059 1.09909 H 3 -0.09909 0.00000 1.09851 0.00059 1.09909 H 4 -0.09909 0.00000 1.09851 0.00059 1.09909 ======================================================================= * 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 7.99443 0.00557 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99479 ( 99.913% of 6) ================== ============================ Total Lewis 7.99443 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00516 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00557 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99826) 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 -0.0283 -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. (1.99826) 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. (1.99826) 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 -0.0691 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 0.0599 0.0346 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 -0.0599 0.0346 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. (0.00172) 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 -0.0283 -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. (0.00172) 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. (0.00172) 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 1.99826 -0.43085 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99826 -0.43085 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99826 -0.43085 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68904 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54797 6. RY*( 1) B 1 0.00000 3.40523 7. RY*( 2) B 1 0.00000 0.37504 8. RY*( 3) B 1 0.00000 0.37504 9. RY*( 4) B 1 0.00000 -0.03571 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00246 12. RY*( 7) B 1 0.00000 1.39244 13. RY*( 8) B 1 0.00000 1.39244 14. RY*( 9) B 1 0.00000 2.00246 15. RY*( 10) B 1 0.00001 1.66947 16. RY*( 1) H 2 0.00013 0.75934 17. RY*( 2) H 2 0.00001 2.25967 18. RY*( 3) H 2 0.00000 2.86955 19. RY*( 4) H 2 0.00000 2.18360 20. RY*( 1) H 3 0.00013 0.75934 21. RY*( 2) H 3 0.00000 2.71760 22. RY*( 3) H 3 0.00001 2.41162 23. RY*( 4) H 3 0.00000 2.18360 24. RY*( 1) H 4 0.00013 0.75934 25. RY*( 2) H 4 0.00000 2.71760 26. RY*( 3) H 4 0.00001 2.41162 27. RY*( 4) H 4 0.00000 2.18360 28. BD*( 1) B 1 - H 2 0.00172 0.43814 29. BD*( 1) B 1 - H 3 0.00172 0.43814 30. BD*( 1) B 1 - H 4 0.00172 0.43814 ------------------------------- Total Lewis 7.99443 ( 99.9303%) Valence non-Lewis 0.00516 ( 0.0645%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.3036 -0.1414 -0.0055 35.0909 36.5423 36.5435 Low frequencies --- 1163.3793 1213.4405 1213.4432 Diagonal vibrational polarizability: 0.7189996 0.7188993 1.8393951 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" ?A ?A Frequencies -- 1163.3793 1213.4405 1213.4432 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9993 0.9605 0.9605 IR Inten -- 92.5091 14.0730 14.0766 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00 4 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00 4 5 6 ?B ?A ?A Frequencies -- 2580.9402 2713.9812 2713.9824 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9554 4.8924 4.8924 IR Inten -- 0.0000 126.3767 126.3671 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 -- 7.67744 7.67744 15.35489 X 0.52573 0.85065 0.00000 Y 0.85065 -0.52573 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28159 11.28159 5.64080 Rotational constants (GHZ): 235.07056 235.07056 117.53528 Zero-point vibrational energy 69378.4 (Joules/Mol) 16.58184 (Kcal/Mol) Vibrational temperatures: 1673.84 1745.87 1745.87 3713.39 3904.81 (Kelvin) 3904.81 Zero-point correction= 0.026425 (Hartree/Particle) Thermal correction to Energy= 0.029309 Thermal correction to Enthalpy= 0.030253 Thermal correction to Gibbs Free Energy= 0.008873 Sum of electronic and zero-point Energies= -26.588899 Sum of electronic and thermal Energies= -26.586015 Sum of electronic and thermal Enthalpies= -26.585071 Sum of electronic and thermal Free Energies= -26.606451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.391 6.587 44.998 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.007 Vibrational 16.614 0.625 0.127 Q Log10(Q) Ln(Q) Total Bot 0.829330D-04 -4.081273 -9.397478 Total V=0 0.118382D+09 8.073287 18.589430 Vib (Bot) 0.707166D-12 -12.150479 -27.977512 Vib (V=0) 0.100944D+01 0.004081 0.009396 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567591D+02 1.754035 4.038815 ***** 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 -0.000097218 0.000000000 3 1 -0.000084194 0.000048609 0.000000000 4 1 0.000084194 0.000048609 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097218 RMS 0.000048609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097218 RMS 0.000063644 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 0.25040 R2 0.00183 0.25040 R3 0.00183 0.00183 0.25040 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 0.05136 ITU= 0 Eigenvalues --- 0.05136 0.08389 0.08389 0.24956 0.24956 Eigenvalues --- 0.25406 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.30D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25357 -0.00010 0.00000 -0.00038 -0.00038 2.25318 R2 2.25357 -0.00010 0.00000 -0.00038 -0.00038 2.25318 R3 2.25357 -0.00010 0.00000 -0.00038 -0.00038 2.25318 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000383 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-5.580269D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1925 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1925 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.1925 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-007|Freq|RB3LYP|6-31G(d,p)|B1H3|PS817|0 7-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||BH3_OPT_FREQ_FINAL||0,1|B,0.,0.,0.|H,-0.000000002,1.19 253538,0.|H,1.032765935,-0.5962676883,0.|H,-1.032765933,-0.5962676917, 0.||Version=EM64W-G09RevD.01|HF=-26.6153236|RMSD=0.000e+000|RMSF=4.861 e-005|ZeroPoint=0.0264248|Thermal=0.0293087|Dipole=0.,0.,0.|DipoleDeri v=0.533425,0.,0.,0.,0.5333731,0.,0.,0.,0.4744491,-0.0877642,0.,0.,0.,- 0.2678221,0.,0.,0.,-0.1581389,-0.222819,0.0779588,0.,0.0779509,-0.1327 771,0.,0.,0.,-0.158147,-0.222819,-0.0779588,0.,-0.0779509,-0.1327771,0 .,0.,0.,-0.158147|Polar=15.8743116,0.,15.8744046,0.,0.,8.1854289|PG=D0 3H [O(B1),3C2(H1)]|NImag=0||0.41871640,0.,0.41871627,0.,0.,0.12148846, -0.04037801,0.,0.,0.03346857,0.,-0.23876946,0.,0.,0.25040158,0.,0.,-0. 04049873,0.,0.,0.01353353,-0.18917040,0.08590637,0.,0.00345405,-0.0012 4662,0.,0.19616833,0.08590603,-0.08997464,0.,0.01730177,-0.00581539,0. ,-0.09393475,0.08770182,0.,0.,-0.04049680,0.,0.,0.01348260,0.,0.,0.013 53353,-0.18917040,-0.08590637,0.,0.00345405,0.00124662,0.,-0.01045012, -0.00927420,0.,0.19616833,-0.08590603,-0.08997464,0.,-0.01730177,-0.00 581539,0.,0.00927420,0.00808878,0.,0.09393475,0.08770182,0.,0.,-0.0404 9680,0.,0.,0.01348260,0.,0.,0.01348260,0.,0.,0.01353353||0.,0.,0.,0.,0 .00009722,0.,0.00008419,-0.00004861,0.,-0.00008419,-0.00004861,0.|||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 07 16:50:52 2019.