Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Mar-2018 ****************************************** %chk=H:\1styearlab\bh3optktali.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=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=2,16=1,25=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; 1/14=-1,18=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=2,16=1,25=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; 1/14=-1,18=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; ----------- bh3optktali ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.3 0. H -1.12583 -0.65 0. H 1.12583 -0.65 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! R3 R(1,4) 1.3 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 1.300000 0.000000 3 1 0 -1.125833 -0.650000 0.000000 4 1 0 1.125833 -0.650000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.300000 0.000000 3 H 1.300000 2.251666 0.000000 4 H 1.300000 2.251666 2.251666 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 1.300000 0.000000 3 1 0 1.125833 -0.650000 0.000000 4 1 0 -1.125833 -0.650000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 197.8126628 197.8126628 98.9063314 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 6.8109384156 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= 5.29D-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') (A1') (E') (E') (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=994491. 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) = -26.6019830143 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0219 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.80431 -0.49654 -0.34033 -0.34033 Alpha virt. eigenvalues -- -0.07049 0.12118 0.15279 0.15279 0.39582 Alpha virt. eigenvalues -- 0.39582 0.43516 0.49926 0.85068 0.86073 Alpha virt. eigenvalues -- 0.86073 1.17617 1.17617 1.49363 1.51933 Alpha virt. eigenvalues -- 1.51933 2.01160 2.16758 2.29256 2.29256 Alpha virt. eigenvalues -- 2.39621 2.39621 2.78563 3.02349 3.02349 Alpha virt. eigenvalues -- 3.53414 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.80431 -0.49654 -0.34033 -0.34033 -0.07049 1 1 B 1S 0.99296 -0.19438 0.00000 0.00000 0.00000 2 2S 0.05254 0.33183 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.39272 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.39272 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49305 6 3S -0.01583 0.31266 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13682 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13682 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.60892 10 4XX -0.00891 0.01051 0.00000 -0.02270 0.00000 11 4YY -0.00891 0.01051 0.00000 0.02270 0.00000 12 4ZZ -0.00941 -0.01290 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02621 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 -0.00079 0.15380 0.00000 0.27519 0.00000 17 2S 0.00266 0.11748 0.00000 0.30933 0.00000 18 3PX 0.00000 0.00000 0.00505 0.00000 0.00000 19 3PY 0.00013 -0.00942 0.00000 -0.00781 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01301 21 3 H 1S -0.00079 0.15380 0.23833 -0.13760 0.00000 22 2S 0.00266 0.11748 0.26788 -0.15466 0.00000 23 3PX 0.00011 -0.00816 -0.00459 0.00557 0.00000 24 3PY -0.00006 0.00471 0.00557 0.00184 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01301 26 4 H 1S -0.00079 0.15380 -0.23833 -0.13760 0.00000 27 2S 0.00266 0.11748 -0.26788 -0.15466 0.00000 28 3PX -0.00011 0.00816 -0.00459 -0.00557 0.00000 29 3PY -0.00006 0.00471 -0.00557 0.00184 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01301 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.12118 0.15279 0.15279 0.39582 0.39582 1 1 B 1S -0.17471 0.00000 0.00000 0.00000 0.00000 2 2S 0.25570 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.39166 0.00000 0.00000 -1.02671 4 2PY 0.00000 0.00000 -0.39166 -1.02671 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.98737 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.53877 0.00000 0.00000 1.52090 8 3PY 0.00000 0.00000 -1.53877 1.52090 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00259 0.00000 -0.02543 0.04765 0.00000 11 4YY 0.00259 0.00000 0.02543 -0.04765 0.00000 12 4ZZ 0.02601 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.02936 0.00000 0.00000 0.05502 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 -0.10741 0.00000 0.11860 -0.19662 0.00000 17 2S -1.02263 0.00000 1.60487 -0.30829 0.00000 18 3PX 0.00000 0.02236 0.00000 0.00000 0.01259 19 3PY -0.00819 0.00000 0.00593 0.04757 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.10741 -0.10271 -0.05930 0.09831 -0.17027 22 2S -1.02263 -1.38986 -0.80243 0.15415 -0.26699 23 3PX -0.00709 0.00114 -0.01225 -0.01515 0.03882 24 3PY 0.00409 0.01225 -0.01529 0.02133 -0.01515 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.10741 0.10271 -0.05930 0.09831 0.17027 27 2S -1.02263 1.38986 -0.80243 0.15415 0.26699 28 3PX 0.00709 0.00114 0.01225 0.01515 0.03882 29 3PY 0.00409 -0.01225 -0.01529 0.02133 0.01515 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--V (A1')--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.43516 0.49926 0.85068 0.86073 0.86073 1 1 B 1S 0.00000 -0.03640 0.04262 0.00000 0.00000 2 2S 0.00000 -1.54744 -1.35812 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.53941 4 2PY 0.00000 0.00000 0.00000 0.53941 0.00000 5 2PZ 1.17903 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.55319 2.96871 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.25385 8 3PY 0.00000 0.00000 0.00000 -1.25385 0.00000 9 3PZ -1.12489 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14461 0.12952 0.31409 0.00000 11 4YY 0.00000 -0.14461 0.12952 -0.31409 0.00000 12 4ZZ 0.00000 0.04743 -0.20082 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.36268 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 -0.29594 0.62307 -0.90357 0.00000 17 2S 0.00000 -0.28321 -1.28733 1.71126 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.03549 19 3PY 0.00000 0.01189 0.02769 -0.02999 0.00000 20 3PZ 0.00671 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.29594 0.62307 0.45178 -0.78251 22 2S 0.00000 -0.28321 -1.28733 -0.85563 1.48199 23 3PX 0.00000 0.01029 0.02398 0.02835 -0.01362 24 3PY 0.00000 -0.00594 -0.01384 0.01912 0.02835 25 3PZ 0.00671 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.29594 0.62307 0.45178 0.78251 27 2S 0.00000 -0.28321 -1.28733 -0.85563 -1.48199 28 3PX 0.00000 -0.01029 -0.02398 -0.02835 -0.01362 29 3PY 0.00000 -0.00594 -0.01384 0.01912 -0.02835 30 3PZ 0.00671 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.17617 1.17617 1.49363 1.51933 1.51933 1 1 B 1S 0.00000 0.00000 0.04823 0.00000 0.00000 2 2S 0.00000 0.00000 0.14727 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.01357 4 2PY 0.00000 0.00000 0.00000 -0.01357 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.55717 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.45443 8 3PY 0.00000 0.00000 0.00000 -0.45443 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42117 0.71923 0.00000 11 4YY 0.00000 0.00000 -0.42117 -0.71923 0.00000 12 4ZZ 0.00000 0.00000 1.04190 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.83049 14 4XZ 0.89048 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.89048 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.34286 0.64098 0.00000 17 2S 0.00000 0.00000 -0.00468 -0.07445 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.24556 19 3PY 0.00000 0.00000 0.09024 0.15728 0.00000 20 3PZ 0.00000 0.22834 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.34286 -0.32049 0.55511 22 2S 0.00000 0.00000 -0.00468 0.03723 -0.06448 23 3PX 0.00000 0.00000 0.07815 0.03823 0.17935 24 3PY 0.00000 0.00000 -0.04512 0.22349 0.03823 25 3PZ 0.19775 -0.11417 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.34286 -0.32049 -0.55511 27 2S 0.00000 0.00000 -0.00468 0.03723 0.06448 28 3PX 0.00000 0.00000 -0.07815 -0.03823 0.17935 29 3PY 0.00000 0.00000 -0.04512 0.22349 -0.03823 30 3PZ -0.19775 -0.11417 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.01160 2.16758 2.29256 2.29256 2.39621 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 -0.17227 5 2PZ 0.00000 -0.07980 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 -0.51582 9 3PZ 0.00000 -0.22679 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.26117 11 4YY 0.00000 0.00000 0.00000 0.00000 0.26117 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 -0.52797 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.52797 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.13221 17 2S 0.00000 0.00000 0.00000 0.00000 0.53853 18 3PX 0.57750 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.28676 20 3PZ 0.00000 0.59700 0.00000 0.81386 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.06611 22 2S 0.00000 0.00000 0.00000 0.00000 -0.26926 23 3PX -0.28875 0.00000 0.00000 0.00000 0.47290 24 3PY -0.50013 0.00000 0.00000 0.00000 0.53233 25 3PZ 0.00000 0.59700 0.70482 -0.40693 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.06611 27 2S 0.00000 0.00000 0.00000 0.00000 -0.26926 28 3PX -0.28875 0.00000 0.00000 0.00000 -0.47290 29 3PY 0.50013 0.00000 0.00000 0.00000 0.53233 30 3PZ 0.00000 0.59700 -0.70482 -0.40693 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.39621 2.78563 3.02349 3.02349 3.53414 1 1 B 1S 0.00000 -0.20314 0.00000 0.00000 -0.43004 2 2S 0.00000 1.32216 0.00000 0.00000 4.04860 3 2PX -0.17227 0.00000 0.00000 -0.67577 0.00000 4 2PY 0.00000 0.00000 0.67577 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.99600 0.00000 0.00000 0.46636 7 3PX -0.51582 0.00000 0.00000 -0.27869 0.00000 8 3PY 0.00000 0.00000 0.27869 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.16836 -0.77990 0.00000 -2.28594 11 4YY 0.00000 -0.16836 0.77990 0.00000 -2.28594 12 4ZZ 0.00000 -0.98955 0.00000 0.00000 -1.83391 13 4XY -0.30157 0.00000 0.00000 0.90056 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 -0.09463 -0.38841 0.00000 0.21419 17 2S 0.00000 -0.46414 -0.43178 0.00000 -0.06294 18 3PX 0.80535 0.00000 0.00000 -0.23055 0.00000 19 3PY 0.00000 0.64519 0.99529 0.00000 -0.35929 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.11450 -0.09463 0.19420 0.33637 0.21419 22 2S 0.46638 -0.46414 0.21589 0.37394 -0.06294 23 3PX -0.01373 0.55875 -0.33114 -0.80410 -0.31116 24 3PY 0.47290 -0.32259 0.42173 0.33114 0.17965 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.11450 -0.09463 0.19420 -0.33637 0.21419 27 2S -0.46638 -0.46414 0.21589 -0.37394 -0.06294 28 3PX -0.01373 -0.55875 0.33114 -0.80410 0.31116 29 3PY -0.47290 -0.32259 0.42173 -0.33114 0.17965 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.04751 2 2S -0.02465 0.22574 3 2PX 0.00000 0.00000 0.30846 4 2PY 0.00000 0.00000 0.00000 0.30846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15298 0.20583 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10747 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10747 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02178 0.00604 0.00000 -0.01783 0.00000 11 4YY -0.02178 0.00604 0.00000 0.01783 0.00000 12 4ZZ -0.01368 -0.00955 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02059 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 -0.06137 0.10199 0.00000 0.21615 0.00000 17 2S -0.04040 0.07824 0.00000 0.24296 0.00000 18 3PX 0.00000 0.00000 0.00397 0.00000 0.00000 19 3PY 0.00391 -0.00624 0.00000 -0.00613 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06137 0.10199 0.18719 -0.10808 0.00000 22 2S -0.04040 0.07824 0.21041 -0.12148 0.00000 23 3PX 0.00339 -0.00540 -0.00361 0.00437 0.00000 24 3PY -0.00196 0.00312 0.00437 0.00144 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06137 0.10199 -0.18719 -0.10808 0.00000 27 2S -0.04040 0.07824 -0.21041 -0.12148 0.00000 28 3PX -0.00339 0.00540 -0.00361 -0.00437 0.00000 29 3PY -0.00196 0.00312 -0.00437 0.00144 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.19601 7 3PX 0.00000 0.03744 8 3PY 0.00000 0.00000 0.03744 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00685 0.00000 -0.00621 0.00000 0.00141 11 4YY 0.00685 0.00000 0.00621 0.00000 -0.00065 12 4ZZ -0.00777 0.00000 0.00000 0.00000 -0.00010 13 4XY 0.00000 -0.00717 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 0.09620 0.00000 0.07531 0.00000 -0.00925 17 2S 0.07338 0.00000 0.08465 0.00000 -0.01162 18 3PX 0.00000 0.00138 0.00000 0.00000 0.00000 19 3PY -0.00589 0.00000 -0.00214 0.00000 0.00015 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09620 0.06522 -0.03765 0.00000 0.00949 22 2S 0.07338 0.07331 -0.04232 0.00000 0.00944 23 3PX -0.00510 -0.00126 0.00152 0.00000 -0.00043 24 3PY 0.00295 0.00152 0.00050 0.00000 0.00002 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09620 -0.06522 -0.03765 0.00000 0.00949 27 2S 0.07338 -0.07331 -0.04232 0.00000 0.00944 28 3PX 0.00510 -0.00126 -0.00152 0.00000 0.00043 29 3PY 0.00295 -0.00152 0.00050 0.00000 0.00002 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00141 12 4ZZ -0.00010 0.00051 13 4XY 0.00000 0.00000 0.00137 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 0.01574 -0.00395 0.00000 0.00000 0.00000 17 2S 0.01647 -0.00308 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00026 0.00000 0.00000 19 3PY -0.00055 0.00024 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00300 -0.00395 -0.01249 0.00000 0.00000 22 2S -0.00460 -0.00308 -0.01404 0.00000 0.00000 23 3PX 0.00008 0.00021 0.00024 0.00000 0.00000 24 3PY 0.00018 -0.00012 -0.00029 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00300 -0.00395 0.01249 0.00000 0.00000 27 2S -0.00460 -0.00308 0.01404 0.00000 0.00000 28 3PX -0.00008 -0.00021 0.00024 0.00000 0.00000 29 3PY 0.00018 -0.00012 0.00029 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 0.19878 17 2S 0.20638 0.21898 18 3PX 0.00000 0.00000 0.00005 19 3PY -0.00719 -0.00704 0.00000 0.00030 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02842 -0.04899 0.00241 -0.00075 0.00000 22 2S -0.04899 -0.06807 0.00271 0.00020 0.00000 23 3PX 0.00055 0.00153 -0.00005 0.00007 0.00000 24 3PY 0.00246 0.00224 0.00006 -0.00012 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02842 -0.04899 -0.00241 -0.00075 0.00000 27 2S -0.04899 -0.06807 -0.00271 0.00020 0.00000 28 3PX -0.00055 -0.00153 -0.00005 -0.00007 0.00000 29 3PY 0.00246 0.00224 -0.00006 -0.00012 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.19878 22 2S 0.20638 0.21898 23 3PX -0.00623 -0.00610 0.00024 24 3PY 0.00360 0.00352 -0.00011 0.00011 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02842 -0.04899 -0.00185 -0.00171 0.00000 27 2S -0.04899 -0.06807 -0.00118 -0.00244 0.00000 28 3PX 0.00185 0.00118 -0.00015 0.00001 0.00000 29 3PY -0.00171 -0.00244 -0.00001 -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 0.19878 27 2S 0.20638 0.21898 28 3PX 0.00623 0.00610 0.00024 29 3PY 0.00360 0.00352 0.00011 0.00011 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 2.04751 2 2S -0.00549 0.22574 3 2PX 0.00000 0.00000 0.30846 4 2PY 0.00000 0.00000 0.00000 0.30846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03040 0.17450 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06702 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06702 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00198 0.00436 0.00000 0.00000 0.00000 11 4YY -0.00198 0.00436 0.00000 0.00000 0.00000 12 4ZZ -0.00125 -0.00690 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 -0.00110 0.02303 0.00000 0.07362 0.00000 17 2S -0.00375 0.03708 0.00000 0.08599 0.00000 18 3PX 0.00000 0.00000 0.00044 0.00000 0.00000 19 3PY -0.00008 0.00132 0.00000 0.00175 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00110 0.02303 0.05521 0.01840 0.00000 22 2S -0.00375 0.03708 0.06449 0.02150 0.00000 23 3PX -0.00006 0.00099 0.00067 0.00075 0.00000 24 3PY -0.00002 0.00033 0.00075 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00110 0.02303 0.05521 0.01840 0.00000 27 2S -0.00375 0.03708 0.06449 0.02150 0.00000 28 3PX -0.00006 0.00099 0.00067 0.00075 0.00000 29 3PY -0.00002 0.00033 0.00075 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.19601 7 3PX 0.00000 0.03744 8 3PY 0.00000 0.00000 0.03744 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00432 0.00000 0.00000 0.00000 0.00141 11 4YY 0.00432 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00490 0.00000 0.00000 0.00000 -0.00003 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 0.02937 0.00000 0.03406 0.00000 -0.00066 17 2S 0.04730 0.00000 0.05344 0.00000 -0.00363 18 3PX 0.00000 0.00020 0.00000 0.00000 0.00000 19 3PY 0.00075 0.00000 0.00012 0.00000 -0.00001 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.02937 0.02555 0.00852 0.00000 0.00300 22 2S 0.04730 0.04008 0.01336 0.00000 0.00386 23 3PX 0.00056 0.00001 0.00013 0.00000 0.00009 24 3PY 0.00019 0.00013 0.00005 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.02937 0.02555 0.00852 0.00000 0.00300 27 2S 0.04730 0.04008 0.01336 0.00000 0.00386 28 3PX 0.00056 0.00001 0.00013 0.00000 0.00009 29 3PY 0.00019 0.00013 0.00005 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00141 12 4ZZ -0.00003 0.00051 13 4XY 0.00000 0.00000 0.00137 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 0.00626 -0.00028 0.00000 0.00000 0.00000 17 2S 0.00726 -0.00096 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 19 3PY 0.00022 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00046 -0.00028 0.00305 0.00000 0.00000 22 2S -0.00158 -0.00096 0.00136 0.00000 0.00000 23 3PX -0.00001 -0.00001 0.00006 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00046 -0.00028 0.00305 0.00000 0.00000 27 2S -0.00158 -0.00096 0.00136 0.00000 0.00000 28 3PX -0.00001 -0.00001 0.00006 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00001 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 0.19878 17 2S 0.13586 0.21898 18 3PX 0.00000 0.00000 0.00005 19 3PY 0.00000 0.00000 0.00000 0.00030 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00006 -0.00301 0.00000 0.00000 0.00000 22 2S -0.00301 -0.01581 0.00007 -0.00001 0.00000 23 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00009 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00006 -0.00301 0.00000 0.00000 0.00000 27 2S -0.00301 -0.01581 0.00007 -0.00001 0.00000 28 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00009 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 0.19878 22 2S 0.13586 0.21898 23 3PX 0.00000 0.00000 0.00024 24 3PY 0.00000 0.00000 0.00000 0.00011 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00006 -0.00301 0.00000 0.00000 0.00000 27 2S -0.00301 -0.01581 0.00006 0.00000 0.00000 28 3PX 0.00000 0.00006 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 0.19878 27 2S 0.13586 0.21898 28 3PX 0.00000 0.00000 0.00024 29 3PY 0.00000 0.00000 0.00000 0.00011 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99163 2 2S 0.58085 3 2PX 0.61817 4 2PY 0.61817 5 2PZ 0.00000 6 3S 0.57610 7 3PX 0.23619 8 3PY 0.23619 9 3PZ 0.00000 10 4XX 0.01747 11 4YY 0.01747 12 4ZZ -0.01639 13 4XY 0.01028 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.49281 17 2S 0.54004 18 3PX 0.00077 19 3PY 0.00434 20 3PZ 0.00000 21 3 H 1S 0.49281 22 2S 0.54004 23 3PX 0.00345 24 3PY 0.00166 25 3PZ 0.00000 26 4 H 1S 0.49281 27 2S 0.54004 28 3PX 0.00345 29 3PY 0.00166 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.711212 0.391643 0.391643 0.391643 2 H 0.391643 0.689826 -0.021758 -0.021758 3 H 0.391643 -0.021758 0.689826 -0.021758 4 H 0.391643 -0.021758 -0.021758 0.689826 Mulliken charges: 1 1 B 0.113860 2 H -0.037953 3 H -0.037953 4 H -0.037953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 37.4785 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= -9.3565 YY= -9.3565 ZZ= -7.3447 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6706 YY= -0.6706 ZZ= 1.3412 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2257 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.2257 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.0989 YYYY= -26.0989 ZZZZ= -7.2599 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.6996 XXZZ= -5.8837 YYZZ= -5.8837 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.810938415643D+00 E-N=-7.393861161666D+01 KE= 2.603113241423D+01 Symmetry A1 KE= 2.467756448969D+01 Symmetry A2 KE= 4.108050697831D-34 Symmetry B1 KE= 1.353567924533D+00 Symmetry B2 KE= 3.164242259195D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.804312 10.805605 2 (A1')--O -0.496537 0.856393 3 (E')--O -0.340334 0.676784 4 (E')--O -0.340334 0.676784 5 (A2")--V -0.070495 0.648921 6 (A1')--V 0.121182 0.991773 7 (E')--V 0.152790 0.704303 8 (E')--V 0.152790 0.704303 9 (E')--V 0.395822 1.319211 10 (E')--V 0.395822 1.319211 11 (A2")--V 0.435157 1.572738 12 (A1')--V 0.499257 1.145204 13 (A1')--V 0.850683 2.082837 14 (E')--V 0.860727 2.010603 15 (E')--V 0.860727 2.010603 16 (E")--V 1.176167 1.996058 17 (E")--V 1.176167 1.996058 18 (A1')--V 1.493625 2.421219 19 (E')--V 1.519334 2.504644 20 (E')--V 1.519334 2.504644 21 (A2')--V 2.011596 2.755168 22 (A2")--V 2.167584 2.916896 23 (E")--V 2.292557 3.073461 24 (E")--V 2.292557 3.073461 25 (E')--V 2.396212 3.186609 26 (E')--V 2.396212 3.186609 27 (A1')--V 2.785632 4.285495 28 (E')--V 3.023495 4.149113 29 (E')--V 3.023495 4.149113 30 (A1')--V 3.534141 7.327377 Total kinetic energy from orbitals= 2.603113241423D+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: bh3optktali 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) 1.99967 -6.73916 2 B 1 S Val( 2S) 1.05164 -0.17774 3 B 1 S Ryd( 3S) 0.00000 0.55594 4 B 1 S Ryd( 4S) 0.00000 3.42395 5 B 1 px Val( 2p) 0.83850 0.05061 6 B 1 px Ryd( 3p) 0.00000 0.39083 7 B 1 py Val( 2p) 0.83850 0.05061 8 B 1 py Ryd( 3p) 0.00000 0.39083 9 B 1 pz Val( 2p) 0.00000 -0.04918 10 B 1 pz Ryd( 3p) 0.00000 0.41512 11 B 1 dxy Ryd( 3d) 0.00117 1.82767 12 B 1 dxz Ryd( 3d) 0.00000 1.34877 13 B 1 dyz Ryd( 3d) 0.00000 1.34877 14 B 1 dx2y2 Ryd( 3d) 0.00117 1.82767 15 B 1 dz2 Ryd( 3d) 0.00063 1.59892 16 H 2 S Val( 1S) 1.08904 -0.08050 17 H 2 S Ryd( 2S) 0.00011 0.75589 18 H 2 px Ryd( 2p) 0.00001 2.19801 19 H 2 py Ryd( 2p) 0.00042 2.73033 20 H 2 pz Ryd( 2p) 0.00000 2.13540 21 H 3 S Val( 1S) 1.08904 -0.08050 22 H 3 S Ryd( 2S) 0.00011 0.75589 23 H 3 px Ryd( 2p) 0.00032 2.59725 24 H 3 py Ryd( 2p) 0.00011 2.33109 25 H 3 pz Ryd( 2p) 0.00000 2.13540 26 H 4 S Val( 1S) 1.08904 -0.08050 27 H 4 S Ryd( 2S) 0.00011 0.75589 28 H 4 px Ryd( 2p) 0.00032 2.59725 29 H 4 py Ryd( 2p) 0.00011 2.33109 30 H 4 pz Ryd( 2p) 0.00000 2.13540 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 0.26873 1.99967 2.72863 0.00297 4.73127 H 2 -0.08958 0.00000 1.08904 0.00054 1.08958 H 3 -0.08958 0.00000 1.08904 0.00054 1.08958 H 4 -0.08958 0.00000 1.08904 0.00054 1.08958 ======================================================================= * Total * 0.00000 1.99967 5.99574 0.00460 8.00000 Natural Population -------------------------------------------------------- Core 1.99967 ( 99.9833% of 2) Valence 5.99574 ( 99.9290% of 6) Natural Minimal Basis 7.99540 ( 99.9425% of 8) Natural Rydberg Basis 0.00460 ( 0.0575% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 1.05)2p( 1.68) H 2 1S( 1.09) H 3 1S( 1.09) H 4 1S( 1.09) 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 7.98447 0.01553 1 3 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99967 ( 99.983% of 2) Valence Lewis 5.98481 ( 99.747% of 6) ================== ============================ Total Lewis 7.98447 ( 99.806% of 8) ----------------------------------------------------- Valence non-Lewis 0.01515 ( 0.189% of 8) Rydberg non-Lewis 0.00038 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.01553 ( 0.194% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99494) BD ( 1) B 1 - H 2 ( 45.50%) 0.6746* B 1 s( 33.31%)p 2.00( 66.57%)d 0.00( 0.11%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0305 -0.0141 ( 54.50%) 0.7382* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0001 0.0000 -0.0196 0.0000 2. (1.99494) BD ( 1) B 1 - H 3 ( 45.50%) 0.6746* B 1 s( 33.31%)p 2.00( 66.57%)d 0.00( 0.11%) 0.0000 0.5772 0.0000 0.0000 0.7066 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0264 0.0000 0.0000 0.0153 -0.0141 ( 54.50%) 0.7382* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0001 -0.0170 0.0098 0.0000 3. (1.99494) BD ( 1) B 1 - H 4 ( 45.50%) 0.6746* B 1 s( 33.31%)p 2.00( 66.57%)d 0.00( 0.11%) 0.0000 0.5772 0.0000 0.0000 -0.7066 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0264 0.0000 0.0000 0.0153 -0.0141 ( 54.50%) 0.7382* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0001 0.0170 0.0098 0.0000 4. (1.99967) 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( 0.14%)d99.99( 99.86%) 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( 0.14%)d99.99( 99.86%) 15. (0.00000) RY*(10) B 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 16. (0.00011) RY*( 1) H 2 s( 98.19%)p 0.02( 1.81%) -0.0027 0.9909 0.0000 -0.1345 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( 1.85%)p53.09( 98.15%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00011) RY*( 1) H 3 s( 98.19%)p 0.02( 1.81%) -0.0027 0.9909 -0.1165 0.0673 0.0000 21. (0.00000) RY*( 2) H 3 s( 1.39%)p70.79( 98.61%) 22. (0.00001) RY*( 3) H 3 s( 0.46%)p99.99( 99.54%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00011) RY*( 1) H 4 s( 98.19%)p 0.02( 1.81%) -0.0027 0.9909 0.1165 0.0673 0.0000 25. (0.00000) RY*( 2) H 4 s( 1.39%)p70.79( 98.61%) 26. (0.00001) RY*( 3) H 4 s( 0.46%)p99.99( 99.54%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00505) BD*( 1) B 1 - H 2 ( 54.50%) 0.7382* B 1 s( 33.31%)p 2.00( 66.57%)d 0.00( 0.11%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0305 -0.0141 ( 45.50%) -0.6746* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0001 0.0000 -0.0196 0.0000 29. (0.00505) BD*( 1) B 1 - H 3 ( 54.50%) 0.7382* B 1 s( 33.31%)p 2.00( 66.57%)d 0.00( 0.11%) 0.0000 0.5772 0.0000 0.0000 0.7066 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0264 0.0000 0.0000 0.0153 -0.0141 ( 45.50%) -0.6746* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0001 -0.0170 0.0098 0.0000 30. (0.00505) BD*( 1) B 1 - H 4 ( 54.50%) 0.7382* B 1 s( 33.31%)p 2.00( 66.57%)d 0.00( 0.11%) 0.0000 0.5772 0.0000 0.0000 -0.7066 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0264 0.0000 0.0000 0.0153 -0.0141 ( 45.50%) -0.6746* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0001 0.0170 0.0098 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 1.28 0.73 0.027 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 1.28 0.73 0.027 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 1.28 0.73 0.027 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 1.28 0.73 0.027 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 1.28 0.73 0.027 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 1.28 0.73 0.027 4. CR ( 1) B 1 / 16. RY*( 1) H 2 0.50 7.54 0.055 4. CR ( 1) B 1 / 20. RY*( 1) H 3 0.50 7.54 0.055 4. CR ( 1) B 1 / 24. RY*( 1) H 4 0.50 7.54 0.055 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99494 -0.41177 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99494 -0.41177 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99494 -0.41177 28(g),29(g) 4. CR ( 1) B 1 1.99967 -6.73915 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.55594 6. RY*( 1) B 1 0.00000 3.42395 7. RY*( 2) B 1 0.00000 0.39083 8. RY*( 3) B 1 0.00000 0.39083 9. RY*( 4) B 1 0.00000 -0.04918 10. RY*( 5) B 1 0.00000 0.41512 11. RY*( 6) B 1 0.00000 1.81975 12. RY*( 7) B 1 0.00000 1.34877 13. RY*( 8) B 1 0.00000 1.34877 14. RY*( 9) B 1 0.00000 1.81975 15. RY*( 10) B 1 0.00000 1.59613 16. RY*( 1) H 2 0.00011 0.79669 17. RY*( 2) H 2 0.00001 2.19801 18. RY*( 3) H 2 0.00000 2.68776 19. RY*( 4) H 2 0.00000 2.13540 20. RY*( 1) H 3 0.00011 0.79669 21. RY*( 2) H 3 0.00000 2.56705 22. RY*( 3) H 3 0.00001 2.31872 23. RY*( 4) H 3 0.00000 2.13540 24. RY*( 1) H 4 0.00011 0.79669 25. RY*( 2) H 4 0.00000 2.56705 26. RY*( 3) H 4 0.00001 2.31872 27. RY*( 4) H 4 0.00000 2.13540 28. BD*( 1) B 1 - H 2 0.00505 0.31375 29. BD*( 1) B 1 - H 3 0.00505 0.31375 30. BD*( 1) B 1 - H 4 0.00505 0.31375 ------------------------------- Total Lewis 7.98447 ( 99.8059%) Valence non-Lewis 0.01515 ( 0.1893%) Rydberg non-Lewis 0.00038 ( 0.0048%) ------------------------------- 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 -0.040116931 0.000000000 3 1 0.034742282 0.020058466 0.000000000 4 1 -0.034742282 0.020058466 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.040116931 RMS 0.020058466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040116931 RMS 0.026262696 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 0.18600 R2 0.00000 0.18600 R3 0.00000 0.00000 0.18600 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 0.18600 0.18600 Eigenvalues --- 0.18600 RFO step: Lambda=-2.30909277D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.61D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.04012 0.00000 -0.17321 -0.17321 2.28344 R2 2.45664 -0.04012 0.00000 -0.17321 -0.17321 2.28344 R3 2.45664 -0.04012 0.00000 -0.17321 -0.17321 2.28344 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 0.040117 0.000450 NO RMS Force 0.026263 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-1.247536D-02 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 1.208344 0.000000 3 1 0 -1.046456 -0.604172 0.000000 4 1 0 1.046456 -0.604172 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.208344 0.000000 3 H 1.208344 2.092913 0.000000 4 H 1.208344 2.092913 2.092913 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 1.208344 0.000000 3 1 0 1.046456 -0.604172 0.000000 4 1 0 -1.046456 -0.604172 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 228.9600673 228.9600673 114.4800337 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 7.3275667092 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= 4.37D-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:\1styearlab\bh3optktali.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=994491. 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) = -26.6149829641 A.U. after 8 cycles NFock= 8 Conv=0.43D-09 -V/T= 2.0131 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 -0.007407609 0.000000000 3 1 0.006415177 0.003703804 0.000000000 4 1 -0.006415177 0.003703804 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007407609 RMS 0.003703804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007407609 RMS 0.004849418 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.30D-02 DEPred=-1.25D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18695 R2 0.00095 0.18695 R3 0.00095 0.00095 0.18695 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 0.18600 0.18600 Eigenvalues --- 0.18885 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.17622. Iteration 1 RMS(Cart)= 0.01998115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.37D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28344 -0.00741 -0.03052 0.00000 -0.03052 2.25292 R2 2.28344 -0.00741 -0.03052 0.00000 -0.03052 2.25292 R3 2.28344 -0.00741 -0.03052 0.00000 -0.03052 2.25292 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 0.007408 0.000450 NO RMS Force 0.004849 0.000300 NO Maximum Displacement 0.030522 0.001800 NO RMS Displacement 0.019981 0.001200 NO Predicted change in Energy=-4.143905D-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 1.192192 0.000000 3 1 0 -1.032469 -0.596096 0.000000 4 1 0 1.032469 -0.596096 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192192 0.000000 3 H 1.192192 2.064938 0.000000 4 H 1.192192 2.064938 2.064938 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 1.192192 0.000000 3 1 0 1.032469 -0.596096 0.000000 4 1 0 -1.032469 -0.596096 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.2058290 235.2058290 117.6029145 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 7.4268379695 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.19D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 Initial guess from the checkpoint file: "H:\1styearlab\bh3optktali.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=994491. 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) = -26.6153236170 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 0.000064680 0.000000000 3 1 -0.000056015 -0.000032340 0.000000000 4 1 0.000056015 -0.000032340 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064680 RMS 0.000032340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064680 RMS 0.000042343 Search for a local minimum. Step number 3 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 3 DE= -3.41D-04 DEPred=-4.14D-04 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 5.29D-02 DXNew= 8.4853D-01 1.5860D-01 Trust test= 8.22D-01 RLast= 5.29D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20561 R2 0.01961 0.20561 R3 0.01961 0.01961 0.20561 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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.16000 0.18600 0.18600 Eigenvalues --- 0.24482 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00833. Iteration 1 RMS(Cart)= 0.00016644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.85D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25292 0.00006 0.00025 0.00000 0.00025 2.25317 R2 2.25292 0.00006 0.00025 0.00000 0.00025 2.25317 R3 2.25292 0.00006 0.00025 0.00000 0.00025 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 0.000065 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-2.559600D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1922 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1922 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.1922 -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 1.192192 0.000000 3 1 0 -1.032469 -0.596096 0.000000 4 1 0 1.032469 -0.596096 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192192 0.000000 3 H 1.192192 2.064938 0.000000 4 H 1.192192 2.064938 2.064938 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 1.192192 0.000000 3 1 0 1.032469 -0.596096 0.000000 4 1 0 -1.032469 -0.596096 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.2058290 235.2058290 117.6029145 ********************************************************************** 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 -- -6.77136 -0.51256 -0.35081 -0.35081 Alpha virt. eigenvalues -- -0.06605 0.16845 0.17932 0.17932 0.38113 Alpha virt. eigenvalues -- 0.38113 0.44414 0.47381 0.90334 0.90334 Alpha virt. eigenvalues -- 0.91309 1.17085 1.17085 1.57613 1.62075 Alpha virt. eigenvalues -- 1.62075 2.00618 2.21199 2.39247 2.39247 Alpha virt. eigenvalues -- 2.55236 2.55236 3.00211 3.24518 3.24518 Alpha virt. eigenvalues -- 3.46256 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77136 -0.51256 -0.35081 -0.35081 -0.06605 1 1 B 1S 0.99266 -0.19936 0.00000 0.00000 0.00000 2 2S 0.05462 0.33253 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40985 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40985 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48410 6 3S -0.01701 0.27977 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12739 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12739 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61547 10 4XX -0.00975 0.00898 0.00000 -0.02255 0.00000 11 4YY -0.00975 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 0.16258 0.00000 0.28055 0.00000 17 2S 0.00307 0.11350 0.00000 0.29211 0.00000 18 3PX 0.00000 0.00000 0.00587 0.00000 0.00000 19 3PY -0.00032 -0.01021 0.00000 -0.00847 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16258 0.24296 -0.14027 0.00000 22 2S 0.00307 0.11350 0.25298 -0.14606 0.00000 23 3PX -0.00027 -0.00885 -0.00488 0.00621 0.00000 24 3PY 0.00016 0.00511 0.00621 0.00228 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16258 -0.24296 -0.14027 0.00000 27 2S 0.00307 0.11350 -0.25298 -0.14606 0.00000 28 3PX 0.00027 0.00885 -0.00488 -0.00621 0.00000 29 3PY 0.00016 0.00511 -0.00621 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 -- 0.16845 0.17932 0.17932 0.38113 0.38113 1 1 B 1S -0.16529 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 0.31833 0.00000 -0.98417 4 2PY 0.00000 -0.31833 0.00000 -0.98417 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57225 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.84762 0.00000 1.34033 8 3PY 0.00000 -1.84762 0.00000 1.34033 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00875 -0.02908 0.00000 0.03333 0.00000 11 4YY 0.00875 0.02908 0.00000 -0.03333 0.00000 12 4ZZ 0.02882 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03358 0.00000 0.03849 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 -0.07807 0.11076 0.00000 -0.22069 0.00000 17 2S -1.26419 1.91918 0.00000 -0.10023 0.00000 18 3PX 0.00000 0.00000 0.02363 0.00000 0.00415 19 3PY -0.00564 0.00364 0.00000 0.03946 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07807 -0.05538 -0.09592 0.11035 -0.19112 22 2S -1.26419 -0.95959 -1.66206 0.05011 -0.08680 23 3PX -0.00489 -0.01181 0.00318 -0.01529 0.03063 24 3PY 0.00282 -0.01681 0.01181 0.01298 -0.01529 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07807 -0.05538 0.09592 0.11035 0.19112 27 2S -1.26419 -0.95959 1.66206 0.05011 0.08680 28 3PX 0.00489 0.01181 0.00318 0.01529 0.03063 29 3PY 0.00282 -0.01681 -0.01181 0.01298 0.01529 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.44414 0.47381 0.90334 0.90334 0.91309 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05074 2 2S 0.00000 -1.49861 0.00000 0.00000 -1.40818 3 2PX 0.00000 0.00000 0.59261 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59261 0.00000 5 2PZ 1.17923 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74782 0.00000 0.00000 3.38267 7 3PX 0.00000 0.00000 -1.46038 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.46038 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14030 0.00000 0.37097 0.15906 11 4YY 0.00000 -0.14030 0.00000 -0.37097 0.15906 12 4ZZ 0.00000 0.04424 0.00000 0.00000 -0.26104 13 4XY 0.00000 0.00000 0.42836 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 -0.28174 0.00000 -0.84350 0.61221 17 2S 0.00000 -0.36597 0.00000 1.87739 -1.40641 18 3PX 0.00000 0.00000 0.04952 0.00000 0.00000 19 3PY 0.00000 -0.00438 0.00000 -0.07707 0.05329 20 3PZ 0.01329 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28174 -0.73050 0.42175 0.61221 22 2S 0.00000 -0.36597 1.62587 -0.93870 -1.40641 23 3PX 0.00000 -0.00379 -0.04542 0.05481 0.04615 24 3PY 0.00000 0.00219 0.05481 0.01787 -0.02665 25 3PZ 0.01329 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28174 0.73050 0.42175 0.61221 27 2S 0.00000 -0.36597 -1.62587 -0.93870 -1.40641 28 3PX 0.00000 0.00379 -0.04542 -0.05481 -0.04615 29 3PY 0.00000 0.00219 -0.05481 0.01787 -0.02665 30 3PZ 0.01329 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 1.57613 1.62075 1.62075 1 1 B 1S 0.00000 0.00000 0.06780 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01275 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18712 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18712 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57329 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40431 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40431 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42599 0.00000 0.69907 11 4YY 0.00000 0.00000 -0.42599 0.00000 -0.69907 12 4ZZ 0.00000 0.00000 1.08903 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80721 0.00000 14 4XZ 0.86904 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86904 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41376 0.00000 0.74561 17 2S 0.00000 0.00000 0.00185 0.00000 -0.11387 18 3PX 0.00000 0.00000 0.00000 0.28434 0.00000 19 3PY 0.00000 0.00000 0.07634 0.00000 0.15181 20 3PZ 0.00000 0.22780 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41376 0.64571 -0.37280 22 2S 0.00000 0.00000 0.00185 -0.09861 0.05693 23 3PX 0.00000 0.00000 0.06612 0.18494 0.05739 24 3PY 0.00000 0.00000 -0.03817 0.05739 0.25121 25 3PZ 0.19728 -0.11390 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41376 -0.64571 -0.37280 27 2S 0.00000 0.00000 0.00185 0.09861 0.05693 28 3PX 0.00000 0.00000 -0.06612 0.18494 -0.05739 29 3PY 0.00000 0.00000 -0.03817 -0.05739 0.25121 30 3PZ -0.19728 -0.11390 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00618 2.21199 2.39247 2.39247 2.55236 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 -0.29812 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.17278 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 -0.47785 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.20017 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 -0.39814 14 4XZ 0.00000 0.00000 0.00000 -0.61586 0.00000 15 4YZ 0.00000 0.00000 -0.61586 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 0.57798 0.00000 0.00000 0.00000 0.80718 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.60454 0.83942 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12520 22 2S 0.00000 0.00000 0.00000 0.00000 0.51324 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.05505 24 3PY -0.50054 0.00000 0.00000 0.00000 0.49781 25 3PZ 0.00000 0.60454 -0.41971 0.72696 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.12520 27 2S 0.00000 0.00000 0.00000 0.00000 -0.51324 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.05505 29 3PY 0.50054 0.00000 0.00000 0.00000 -0.49781 30 3PZ 0.00000 0.60454 -0.41971 -0.72696 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55236 3.00211 3.24518 3.24518 3.46256 1 1 B 1S 0.00000 -0.13572 0.00000 0.00000 -0.45581 2 2S 0.00000 1.19214 0.00000 0.00000 4.04092 3 2PX 0.00000 0.00000 0.00000 -0.97645 0.00000 4 2PY -0.29812 0.00000 0.97645 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84598 0.00000 0.00000 0.72717 7 3PX 0.00000 0.00000 0.00000 -0.18126 0.00000 8 3PY -0.47785 0.00000 0.18126 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.34480 0.13957 -0.94189 0.00000 -2.35330 11 4YY 0.34480 0.13957 0.94189 0.00000 -2.35330 12 4ZZ 0.00000 -0.79515 0.00000 0.00000 -1.89180 13 4XY 0.00000 0.00000 0.00000 1.08760 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 -0.14456 -0.24796 -0.66411 0.00000 0.31090 17 2S 0.59264 -0.45659 -0.39131 0.00000 -0.16904 18 3PX 0.00000 0.00000 0.00000 -0.30374 0.00000 19 3PY -0.34247 0.74049 1.07826 0.00000 -0.30159 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07228 -0.24796 0.33206 0.57514 0.31090 22 2S -0.29632 -0.45659 0.19565 0.33888 -0.16904 23 3PX 0.49781 0.64128 -0.33538 -0.88463 -0.26118 24 3PY 0.51977 -0.37025 0.49737 0.33538 0.15079 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.07228 -0.24796 0.33206 -0.57514 0.31090 27 2S -0.29632 -0.45659 0.19565 -0.33888 -0.16904 28 3PX -0.49781 -0.64128 0.33538 -0.88463 0.26118 29 3PY 0.51977 -0.37025 0.49737 -0.33538 0.15079 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 0.33596 4 2PY 0.00000 0.00000 0.00000 0.33596 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14532 0.18420 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 -0.01849 0.00000 11 4YY -0.02293 0.00491 0.00000 0.01849 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 -0.06621 0.10805 0.00000 0.22997 0.00000 17 2S -0.03916 0.07582 0.00000 0.23944 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 -0.06621 0.10805 0.19916 -0.11498 0.00000 22 2S -0.03916 0.07582 0.20737 -0.11972 0.00000 23 3PX 0.00298 -0.00591 -0.00400 0.00509 0.00000 24 3PY -0.00172 0.00341 0.00509 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06621 0.10805 -0.19916 -0.11498 0.00000 27 2S -0.03916 0.07582 -0.20737 -0.11972 0.00000 28 3PX -0.00298 0.00591 -0.00400 -0.00509 0.00000 29 3PY -0.00172 0.00341 -0.00509 0.00187 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15712 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 -0.00663 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 0.09099 0.00000 0.07148 0.00000 -0.00972 17 2S 0.06340 0.00000 0.07442 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 0.09099 0.06190 -0.03574 0.00000 0.00926 22 2S 0.06340 0.06445 -0.03721 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 0.09099 -0.06190 -0.03574 0.00000 0.00926 27 2S 0.06340 -0.06445 -0.03721 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 0.01515 -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 -0.01317 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 0.01317 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 0.21028 17 2S 0.20081 0.19644 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 -0.04505 0.00285 -0.00095 0.00000 22 2S -0.04505 -0.05955 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 -0.04505 -0.00285 -0.00095 0.00000 27 2S -0.04505 -0.05955 -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 0.21028 22 2S 0.20081 0.19644 23 3PX -0.00699 -0.00629 0.00028 24 3PY 0.00404 0.00363 -0.00012 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04505 -0.00224 -0.00200 0.00000 27 2S -0.04505 -0.05955 -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 0.21028 27 2S 0.20081 0.19644 28 3PX 0.00699 0.00629 0.00028 29 3PY 0.00404 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 0.33596 4 2PY 0.00000 0.00000 0.00000 0.33596 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15616 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 0.03035 0.00000 0.09268 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 0.03035 0.06951 0.02317 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 0.03035 0.06951 0.02317 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 0.15712 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 0.02465 0.00822 0.00000 0.00353 22 2S 0.04375 0.03459 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 0.02465 0.00822 0.00000 0.00353 27 2S 0.04375 0.03459 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 0.21028 17 2S 0.13219 0.19644 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 0.21028 22 2S 0.13219 0.19644 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 0.21028 27 2S 0.13219 0.19644 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 0.59342 3 2PX 0.67463 4 2PY 0.67463 5 2PZ 0.00000 6 3S 0.51252 7 3PX 0.21652 8 3PY 0.21652 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 0.52497 17 2S 0.50037 18 3PX 0.00115 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52497 22 2S 0.50037 23 3PX 0.00405 24 3PY 0.00212 25 3PZ 0.00000 26 4 H 1S 0.52497 27 2S 0.50037 28 3PX 0.00405 29 3PY 0.00212 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.672969 0.410836 0.410836 0.410836 2 H 0.410836 0.671523 -0.025426 -0.025426 3 H 0.410836 -0.025426 0.671523 -0.025426 4 H 0.410836 -0.025426 -0.025426 0.671523 Mulliken charges: 1 1 B 0.094522 2 H -0.031507 3 H -0.031507 4 H -0.031507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8214 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= -9.0166 YY= -9.0166 ZZ= -6.9770 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1134 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1134 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5299 YYYY= -22.5299 ZZZZ= -6.6217 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5100 XXZZ= -5.0896 YYZZ= -5.0896 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426837969524D+00 E-N=-7.542674387017D+01 KE= 2.631832493821D+01 Symmetry A1 KE= 2.486165488902D+01 Symmetry A2 KE= 5.917285810652D-34 Symmetry B1 KE= 1.456670049190D+00 Symmetry B2 KE= 3.775235433274D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771360 10.797542 2 (A1')--O -0.512557 0.904950 3 (E')--O -0.350807 0.728335 4 (E')--O -0.350807 0.728335 5 (A2")--V -0.066050 0.640357 6 (A1')--V 0.168446 0.934979 7 (E')--V 0.179321 0.644525 8 (E')--V 0.179321 0.644525 9 (E')--V 0.381130 1.276219 10 (E')--V 0.381130 1.276219 11 (A2")--V 0.444142 1.575598 12 (A1')--V 0.473809 1.100069 13 (E')--V 0.903343 2.068466 14 (E')--V 0.903343 2.068466 15 (A1')--V 0.913094 2.206323 16 (E")--V 1.170852 1.998418 17 (E")--V 1.170852 1.998418 18 (A1')--V 1.576128 2.551590 19 (E')--V 1.620755 2.662967 20 (E')--V 1.620755 2.662967 21 (A2')--V 2.006179 2.767830 22 (A2")--V 2.211988 2.992520 23 (E")--V 2.392470 3.186892 24 (E")--V 2.392470 3.186892 25 (E')--V 2.552362 3.394441 26 (E')--V 2.552362 3.394441 27 (A1')--V 3.002108 4.298089 28 (E')--V 3.245178 4.546662 29 (E')--V 3.245178 4.546662 30 (A1')--V 3.462556 7.478274 Total kinetic energy from orbitals= 2.631832493821D+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: bh3optktali 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 -6.68884 2 B 1 S Val( 2S) 0.98284 -0.10386 3 B 1 S Ryd( 3S) 0.00000 0.54801 4 B 1 S Ryd( 4S) 0.00000 3.40502 5 B 1 px Val( 2p) 0.85875 0.10703 6 B 1 px Ryd( 3p) 0.00000 0.37500 7 B 1 py Val( 2p) 0.85875 0.10703 8 B 1 py Ryd( 3p) 0.00000 0.37500 9 B 1 pz Val( 2p) 0.00000 -0.03567 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01348 12 B 1 dxz Ryd( 3d) 0.00000 1.39259 13 B 1 dyz Ryd( 3d) 0.00000 1.39259 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01348 15 B 1 dz2 Ryd( 3d) 0.00060 1.67370 16 H 2 S Val( 1S) 1.09853 -0.03974 17 H 2 S Ryd( 2S) 0.00012 0.73980 18 H 2 px Ryd( 2p) 0.00001 2.25991 19 H 2 py Ryd( 2p) 0.00045 2.89201 20 H 2 pz Ryd( 2p) 0.00000 2.18378 21 H 3 S Val( 1S) 1.09853 -0.03974 22 H 3 S Ryd( 2S) 0.00012 0.73980 23 H 3 px Ryd( 2p) 0.00034 2.73399 24 H 3 py Ryd( 2p) 0.00012 2.41793 25 H 3 pz Ryd( 2p) 0.00000 2.18378 26 H 4 S Val( 1S) 1.09853 -0.03974 27 H 4 S Ryd( 2S) 0.00012 0.73980 28 H 4 px Ryd( 2p) 0.00034 2.73399 29 H 4 py Ryd( 2p) 0.00012 2.41793 30 H 4 pz Ryd( 2p) 0.00000 2.18378 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 0.29736 1.99964 2.70034 0.00266 4.70264 H 2 -0.09912 0.00000 1.09853 0.00059 1.09912 H 3 -0.09912 0.00000 1.09853 0.00059 1.09912 H 4 -0.09912 0.00000 1.09853 0.00059 1.09912 ======================================================================= * 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 7.99445 0.00555 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99481 ( 99.913% of 6) ================== ============================ Total Lewis 7.99445 ( 99.931% of 8) ----------------------------------------------------- Valence non-Lewis 0.00513 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00555 ( 0.069% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99827) BD ( 1) B 1 - H 2 ( 45.04%) 0.6711* B 1 s( 33.31%)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 -0.0203 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 -0.0689 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 -0.0597 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 0.0597 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 -0.0203 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 -0.43091 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99827 -0.43091 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99827 -0.43091 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68887 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54801 6. RY*( 1) B 1 0.00000 3.40502 7. RY*( 2) B 1 0.00000 0.37500 8. RY*( 3) B 1 0.00000 0.37500 9. RY*( 4) B 1 0.00000 -0.03567 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00313 12. RY*( 7) B 1 0.00000 1.39259 13. RY*( 8) B 1 0.00000 1.39259 14. RY*( 9) B 1 0.00000 2.00313 15. RY*( 10) B 1 0.00001 1.66970 16. RY*( 1) H 2 0.00013 0.75926 17. RY*( 2) H 2 0.00001 2.25991 18. RY*( 3) H 2 0.00000 2.87013 19. RY*( 4) H 2 0.00000 2.18378 20. RY*( 1) H 3 0.00013 0.75926 21. RY*( 2) H 3 0.00000 2.71809 22. RY*( 3) H 3 0.00001 2.41194 23. RY*( 4) H 3 0.00000 2.18378 24. RY*( 1) H 4 0.00013 0.75926 25. RY*( 2) H 4 0.00000 2.71809 26. RY*( 3) H 4 0.00001 2.41194 27. RY*( 4) H 4 0.00000 2.18378 28. BD*( 1) B 1 - H 2 0.00171 0.43857 29. BD*( 1) B 1 - H 3 0.00171 0.43857 30. BD*( 1) B 1 - H 4 0.00171 0.43857 ------------------------------- Total Lewis 7.99445 ( 99.9306%) Valence non-Lewis 0.00513 ( 0.0642%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-120|FOpt|RB3LYP|6-31G(d,p)|B1H3|KT3817|23-M ar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||bh3optktali||0,1|B,0.,0.,0.|H,-0.0000000023 ,1.1921924211,0.|H,-1.0324689217,-0.5960962126,0.|H,1.0324689241,-0.59 60962086,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-26.6153236|RMSD= 8.737e-009|RMSF=3.234e-005|Dipole=0.,0.,0.|Quadrupole=-0.5054757,-0.50 54757,1.0109514,0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 12:37:12 2018. 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=-5,75=-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: "H:\1styearlab\bh3optktali.chk" ----------- bh3optktali ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,0.,0.,0. H,0,-0.0000000023,1.1921924211,0. H,0,-1.0324689217,-0.5960962126,0. H,0,1.0324689241,-0.5960962086,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1922 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1922 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1922 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 1.192192 0.000000 3 1 0 -1.032469 -0.596096 0.000000 4 1 0 1.032469 -0.596096 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192192 0.000000 3 H 1.192192 2.064938 0.000000 4 H 1.192192 2.064938 2.064938 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 1.192192 0.000000 3 1 0 1.032469 -0.596096 0.000000 4 1 0 -1.032469 -0.596096 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.2058290 235.2058290 117.6029145 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 7.4268379695 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.19D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 Initial guess from the checkpoint file: "H:\1styearlab\bh3optktali.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=994491. 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) = -26.6153236170 A.U. after 1 cycles NFock= 1 Conv=0.12D-17 -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=971156. 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= 9.83D-05 4.88D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.82D-07 5.51D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.69D-10 7.97D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.63D-14 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-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 -- -6.77136 -0.51256 -0.35081 -0.35081 Alpha virt. eigenvalues -- -0.06605 0.16845 0.17932 0.17932 0.38113 Alpha virt. eigenvalues -- 0.38113 0.44414 0.47381 0.90334 0.90334 Alpha virt. eigenvalues -- 0.91309 1.17085 1.17085 1.57613 1.62075 Alpha virt. eigenvalues -- 1.62075 2.00618 2.21199 2.39247 2.39247 Alpha virt. eigenvalues -- 2.55236 2.55236 3.00211 3.24518 3.24518 Alpha virt. eigenvalues -- 3.46256 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77136 -0.51256 -0.35081 -0.35081 -0.06605 1 1 B 1S 0.99266 -0.19936 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 0.40985 0.00000 4 2PY 0.00000 0.00000 0.40985 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48410 6 3S -0.01701 0.27977 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12739 0.00000 8 3PY 0.00000 0.00000 0.12739 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61547 10 4XX -0.00975 0.00898 -0.02255 0.00000 0.00000 11 4YY -0.00975 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 0.16258 0.28055 0.00000 0.00000 17 2S 0.00307 0.11350 0.29211 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00587 0.00000 19 3PY -0.00032 -0.01021 -0.00847 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16258 -0.14027 0.24296 0.00000 22 2S 0.00307 0.11350 -0.14606 0.25298 0.00000 23 3PX -0.00027 -0.00885 0.00621 -0.00488 0.00000 24 3PY 0.00016 0.00511 0.00228 0.00621 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16258 -0.14027 -0.24296 0.00000 27 2S 0.00307 0.11350 -0.14606 -0.25298 0.00000 28 3PX 0.00027 0.00885 -0.00621 -0.00488 0.00000 29 3PY 0.00016 0.00511 0.00228 -0.00621 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 -- 0.16845 0.17932 0.17932 0.38113 0.38113 1 1 B 1S -0.16529 0.00000 0.00000 0.00000 0.00000 2 2S 0.24494 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.31833 0.00000 -0.98417 0.00000 4 2PY 0.00000 0.00000 -0.31833 0.00000 -0.98417 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57225 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.84762 0.00000 1.34033 0.00000 8 3PY 0.00000 0.00000 -1.84762 0.00000 1.34033 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00875 0.00000 -0.02908 0.00000 0.03333 11 4YY 0.00875 0.00000 0.02908 0.00000 -0.03333 12 4ZZ 0.02882 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.03358 0.00000 0.03849 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 -0.07807 0.00000 0.11076 0.00000 -0.22069 17 2S -1.26419 0.00000 1.91918 0.00000 -0.10023 18 3PX 0.00000 0.02363 0.00000 0.00415 0.00000 19 3PY -0.00564 0.00000 0.00364 0.00000 0.03946 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07807 -0.09592 -0.05538 -0.19112 0.11035 22 2S -1.26419 -1.66206 -0.95959 -0.08680 0.05011 23 3PX -0.00489 0.00318 -0.01181 0.03063 -0.01529 24 3PY 0.00282 0.01181 -0.01681 -0.01529 0.01298 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07807 0.09592 -0.05538 0.19112 0.11035 27 2S -1.26419 1.66206 -0.95959 0.08680 0.05011 28 3PX 0.00489 0.00318 0.01181 0.03063 0.01529 29 3PY 0.00282 -0.01181 -0.01681 0.01529 0.01298 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.44414 0.47381 0.90334 0.90334 0.91309 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05074 2 2S 0.00000 -1.49861 0.00000 0.00000 -1.40818 3 2PX 0.00000 0.00000 0.59261 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59261 0.00000 5 2PZ 1.17923 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74782 0.00000 0.00000 3.38267 7 3PX 0.00000 0.00000 -1.46038 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.46038 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14030 0.00000 0.37097 0.15906 11 4YY 0.00000 -0.14030 0.00000 -0.37097 0.15906 12 4ZZ 0.00000 0.04424 0.00000 0.00000 -0.26104 13 4XY 0.00000 0.00000 0.42836 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 -0.28174 0.00000 -0.84350 0.61221 17 2S 0.00000 -0.36597 0.00000 1.87739 -1.40641 18 3PX 0.00000 0.00000 0.04952 0.00000 0.00000 19 3PY 0.00000 -0.00438 0.00000 -0.07707 0.05329 20 3PZ 0.01329 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28174 -0.73050 0.42175 0.61221 22 2S 0.00000 -0.36597 1.62587 -0.93870 -1.40641 23 3PX 0.00000 -0.00379 -0.04542 0.05481 0.04615 24 3PY 0.00000 0.00219 0.05481 0.01787 -0.02665 25 3PZ 0.01329 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28174 0.73050 0.42175 0.61221 27 2S 0.00000 -0.36597 -1.62587 -0.93870 -1.40641 28 3PX 0.00000 0.00379 -0.04542 -0.05481 -0.04615 29 3PY 0.00000 0.00219 -0.05481 0.01787 -0.02665 30 3PZ 0.01329 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 1.57613 1.62075 1.62075 1 1 B 1S 0.00000 0.00000 0.06780 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01275 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18712 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18712 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57329 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40431 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40431 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42599 0.00000 0.69907 11 4YY 0.00000 0.00000 -0.42599 0.00000 -0.69907 12 4ZZ 0.00000 0.00000 1.08903 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80721 0.00000 14 4XZ 0.86904 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86904 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41376 0.00000 0.74561 17 2S 0.00000 0.00000 0.00185 0.00000 -0.11387 18 3PX 0.00000 0.00000 0.00000 0.28434 0.00000 19 3PY 0.00000 0.00000 0.07634 0.00000 0.15181 20 3PZ 0.00000 0.22780 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41376 0.64571 -0.37280 22 2S 0.00000 0.00000 0.00185 -0.09861 0.05693 23 3PX 0.00000 0.00000 0.06612 0.18494 0.05739 24 3PY 0.00000 0.00000 -0.03817 0.05739 0.25121 25 3PZ 0.19728 -0.11390 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41376 -0.64571 -0.37280 27 2S 0.00000 0.00000 0.00185 0.09861 0.05693 28 3PX 0.00000 0.00000 -0.06612 0.18494 -0.05739 29 3PY 0.00000 0.00000 -0.03817 -0.05739 0.25121 30 3PZ -0.19728 -0.11390 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00618 2.21199 2.39247 2.39247 2.55236 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 -0.29812 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.17278 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 -0.47785 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.20017 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 -0.39814 14 4XZ 0.00000 0.00000 -0.61586 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61586 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 0.57798 0.00000 0.00000 0.00000 0.80718 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.60454 0.00000 0.83942 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12520 22 2S 0.00000 0.00000 0.00000 0.00000 0.51324 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.05505 24 3PY -0.50054 0.00000 0.00000 0.00000 0.49781 25 3PZ 0.00000 0.60454 0.72696 -0.41971 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.12520 27 2S 0.00000 0.00000 0.00000 0.00000 -0.51324 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.05505 29 3PY 0.50054 0.00000 0.00000 0.00000 -0.49781 30 3PZ 0.00000 0.60454 -0.72696 -0.41971 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55236 3.00211 3.24518 3.24518 3.46256 1 1 B 1S 0.00000 -0.13572 0.00000 0.00000 -0.45581 2 2S 0.00000 1.19214 0.00000 0.00000 4.04092 3 2PX 0.00000 0.00000 0.00000 -0.97645 0.00000 4 2PY -0.29812 0.00000 0.97645 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84598 0.00000 0.00000 0.72717 7 3PX 0.00000 0.00000 0.00000 -0.18126 0.00000 8 3PY -0.47785 0.00000 0.18126 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.34480 0.13957 -0.94189 0.00000 -2.35330 11 4YY 0.34480 0.13957 0.94189 0.00000 -2.35330 12 4ZZ 0.00000 -0.79515 0.00000 0.00000 -1.89180 13 4XY 0.00000 0.00000 0.00000 1.08760 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 -0.14456 -0.24796 -0.66411 0.00000 0.31090 17 2S 0.59264 -0.45659 -0.39131 0.00000 -0.16904 18 3PX 0.00000 0.00000 0.00000 -0.30374 0.00000 19 3PY -0.34247 0.74049 1.07826 0.00000 -0.30159 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07228 -0.24796 0.33206 0.57514 0.31090 22 2S -0.29632 -0.45659 0.19565 0.33888 -0.16904 23 3PX 0.49781 0.64128 -0.33538 -0.88463 -0.26118 24 3PY 0.51977 -0.37025 0.49737 0.33538 0.15079 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.07228 -0.24796 0.33206 -0.57514 0.31090 27 2S -0.29632 -0.45659 0.19565 -0.33888 -0.16904 28 3PX -0.49781 -0.64128 0.33538 -0.88463 0.26118 29 3PY 0.51977 -0.37025 0.49737 -0.33538 0.15079 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 0.33596 4 2PY 0.00000 0.00000 0.00000 0.33596 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14532 0.18420 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 -0.01849 0.00000 11 4YY -0.02293 0.00491 0.00000 0.01849 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 -0.06621 0.10805 0.00000 0.22997 0.00000 17 2S -0.03916 0.07582 0.00000 0.23944 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 -0.06621 0.10805 0.19916 -0.11498 0.00000 22 2S -0.03916 0.07582 0.20737 -0.11972 0.00000 23 3PX 0.00298 -0.00591 -0.00400 0.00509 0.00000 24 3PY -0.00172 0.00341 0.00509 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06621 0.10805 -0.19916 -0.11498 0.00000 27 2S -0.03916 0.07582 -0.20737 -0.11972 0.00000 28 3PX -0.00298 0.00591 -0.00400 -0.00509 0.00000 29 3PY -0.00172 0.00341 -0.00509 0.00187 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15712 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 -0.00663 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 0.09099 0.00000 0.07148 0.00000 -0.00972 17 2S 0.06340 0.00000 0.07442 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 0.09099 0.06190 -0.03574 0.00000 0.00926 22 2S 0.06340 0.06445 -0.03721 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 0.09099 -0.06190 -0.03574 0.00000 0.00926 27 2S 0.06340 -0.06445 -0.03721 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 0.01515 -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 -0.01317 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 0.01317 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 0.21028 17 2S 0.20081 0.19644 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 -0.04505 0.00285 -0.00095 0.00000 22 2S -0.04505 -0.05955 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 -0.04505 -0.00285 -0.00095 0.00000 27 2S -0.04505 -0.05955 -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 0.21028 22 2S 0.20081 0.19644 23 3PX -0.00699 -0.00629 0.00028 24 3PY 0.00404 0.00363 -0.00012 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04505 -0.00224 -0.00200 0.00000 27 2S -0.04505 -0.05955 -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 0.21028 27 2S 0.20081 0.19644 28 3PX 0.00699 0.00629 0.00028 29 3PY 0.00404 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 0.33596 4 2PY 0.00000 0.00000 0.00000 0.33596 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15616 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 0.03035 0.00000 0.09268 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 0.03035 0.06951 0.02317 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 0.03035 0.06951 0.02317 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 0.15712 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 0.02465 0.00822 0.00000 0.00353 22 2S 0.04375 0.03459 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 0.02465 0.00822 0.00000 0.00353 27 2S 0.04375 0.03459 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 0.21028 17 2S 0.13219 0.19644 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 0.21028 22 2S 0.13219 0.19644 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 0.21028 27 2S 0.13219 0.19644 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 0.59342 3 2PX 0.67463 4 2PY 0.67463 5 2PZ 0.00000 6 3S 0.51252 7 3PX 0.21652 8 3PY 0.21652 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 0.52497 17 2S 0.50037 18 3PX 0.00115 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52497 22 2S 0.50037 23 3PX 0.00405 24 3PY 0.00212 25 3PZ 0.00000 26 4 H 1S 0.52497 27 2S 0.50037 28 3PX 0.00405 29 3PY 0.00212 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.672969 0.410836 0.410836 0.410836 2 H 0.410836 0.671523 -0.025426 -0.025426 3 H 0.410836 -0.025426 0.671523 -0.025426 4 H 0.410836 -0.025426 -0.025426 0.671523 Mulliken charges: 1 1 B 0.094522 2 H -0.031507 3 H -0.031507 4 H -0.031507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513647 2 H -0.171212 3 H -0.171215 4 H -0.171215 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000005 Electronic spatial extent (au): = 33.8214 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= -9.0166 YY= -9.0166 ZZ= -6.9770 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1134 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1134 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5299 YYYY= -22.5299 ZZZZ= -6.6217 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5100 XXZZ= -5.0896 YYZZ= -5.0896 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426837969524D+00 E-N=-7.542674387017D+01 KE= 2.631832493821D+01 Symmetry A1 KE= 2.486165488902D+01 Symmetry A2 KE= 5.917285810652D-34 Symmetry B1 KE= 1.456670049190D+00 Symmetry B2 KE= 3.775235433274D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771360 10.797542 2 (A1')--O -0.512557 0.904950 3 (E')--O -0.350807 0.728335 4 (E')--O -0.350807 0.728335 5 (A2")--V -0.066050 0.640357 6 (A1')--V 0.168446 0.934979 7 (E')--V 0.179321 0.644525 8 (E')--V 0.179321 0.644525 9 (E')--V 0.381130 1.276219 10 (E')--V 0.381130 1.276219 11 (A2")--V 0.444142 1.575598 12 (A1')--V 0.473809 1.100069 13 (E')--V 0.903343 2.068466 14 (E')--V 0.903343 2.068466 15 (A1')--V 0.913094 2.206323 16 (E")--V 1.170852 1.998418 17 (E")--V 1.170852 1.998418 18 (A1')--V 1.576128 2.551590 19 (E')--V 1.620755 2.662967 20 (E')--V 1.620755 2.662967 21 (A2')--V 2.006179 2.767830 22 (A2")--V 2.211988 2.992520 23 (E")--V 2.392470 3.186892 24 (E")--V 2.392470 3.186892 25 (E')--V 2.552362 3.394441 26 (E')--V 2.552362 3.394441 27 (A1')--V 3.002108 4.298089 28 (E')--V 3.245178 4.546662 29 (E')--V 3.245178 4.546662 30 (A1')--V 3.462556 7.478274 Total kinetic energy from orbitals= 2.631832493821D+01 Exact polarizability: 15.866 0.000 15.866 0.000 0.000 8.184 Approx polarizability: 18.725 0.000 18.725 0.000 0.000 10.592 ******************************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: bh3optktali 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 -6.68884 2 B 1 S Val( 2S) 0.98284 -0.10386 3 B 1 S Ryd( 3S) 0.00000 0.54801 4 B 1 S Ryd( 4S) 0.00000 3.40502 5 B 1 px Val( 2p) 0.85875 0.10703 6 B 1 px Ryd( 3p) 0.00000 0.37500 7 B 1 py Val( 2p) 0.85875 0.10703 8 B 1 py Ryd( 3p) 0.00000 0.37500 9 B 1 pz Val( 2p) 0.00000 -0.03567 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01348 12 B 1 dxz Ryd( 3d) 0.00000 1.39259 13 B 1 dyz Ryd( 3d) 0.00000 1.39259 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01348 15 B 1 dz2 Ryd( 3d) 0.00060 1.67370 16 H 2 S Val( 1S) 1.09853 -0.03974 17 H 2 S Ryd( 2S) 0.00012 0.73980 18 H 2 px Ryd( 2p) 0.00001 2.25991 19 H 2 py Ryd( 2p) 0.00045 2.89201 20 H 2 pz Ryd( 2p) 0.00000 2.18378 21 H 3 S Val( 1S) 1.09853 -0.03974 22 H 3 S Ryd( 2S) 0.00012 0.73980 23 H 3 px Ryd( 2p) 0.00034 2.73399 24 H 3 py Ryd( 2p) 0.00012 2.41793 25 H 3 pz Ryd( 2p) 0.00000 2.18378 26 H 4 S Val( 1S) 1.09853 -0.03974 27 H 4 S Ryd( 2S) 0.00012 0.73980 28 H 4 px Ryd( 2p) 0.00034 2.73399 29 H 4 py Ryd( 2p) 0.00012 2.41793 30 H 4 pz Ryd( 2p) 0.00000 2.18378 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29736 1.99964 2.70034 0.00266 4.70264 H 2 -0.09912 0.00000 1.09853 0.00059 1.09912 H 3 -0.09912 0.00000 1.09853 0.00059 1.09912 H 4 -0.09912 0.00000 1.09853 0.00059 1.09912 ======================================================================= * 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 7.99445 0.00555 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99481 ( 99.913% of 6) ================== ============================ Total Lewis 7.99445 ( 99.931% of 8) ----------------------------------------------------- Valence non-Lewis 0.00513 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00555 ( 0.069% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99827) BD ( 1) B 1 - H 2 ( 45.04%) 0.6711* B 1 s( 33.31%)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 -0.0203 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 -0.0689 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 -0.0597 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 0.0597 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 -0.0203 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 -0.43091 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99827 -0.43091 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99827 -0.43091 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68887 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54801 6. RY*( 1) B 1 0.00000 3.40502 7. RY*( 2) B 1 0.00000 0.37500 8. RY*( 3) B 1 0.00000 0.37500 9. RY*( 4) B 1 0.00000 -0.03567 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00313 12. RY*( 7) B 1 0.00000 1.39259 13. RY*( 8) B 1 0.00000 1.39259 14. RY*( 9) B 1 0.00000 2.00313 15. RY*( 10) B 1 0.00001 1.66970 16. RY*( 1) H 2 0.00013 0.75926 17. RY*( 2) H 2 0.00001 2.25991 18. RY*( 3) H 2 0.00000 2.87013 19. RY*( 4) H 2 0.00000 2.18378 20. RY*( 1) H 3 0.00013 0.75926 21. RY*( 2) H 3 0.00000 2.71809 22. RY*( 3) H 3 0.00001 2.41194 23. RY*( 4) H 3 0.00000 2.18378 24. RY*( 1) H 4 0.00013 0.75926 25. RY*( 2) H 4 0.00000 2.71809 26. RY*( 3) H 4 0.00001 2.41194 27. RY*( 4) H 4 0.00000 2.18378 28. BD*( 1) B 1 - H 2 0.00171 0.43857 29. BD*( 1) B 1 - H 3 0.00171 0.43857 30. BD*( 1) B 1 - H 4 0.00171 0.43857 ------------------------------- Total Lewis 7.99445 ( 99.9306%) Valence non-Lewis 0.00513 ( 0.0642%) 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 --- -28.9833 -28.9828 -27.3188 -0.0004 0.0063 0.1730 Low frequencies --- 1162.7494 1212.9876 1212.9878 Diagonal vibrational polarizability: 0.7174611 0.7174293 1.8430209 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 -- 1162.7494 1212.9876 1212.9878 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9982 0.9598 0.9598 IR Inten -- 92.5911 14.0445 14.0440 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 -- 2583.3664 2716.5789 2716.5798 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9628 4.9018 4.9018 IR Inten -- 0.0000 126.3047 126.2987 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 -- 7.67303 7.67303 15.34606 X -0.44721 0.89443 0.00000 Y 0.89443 0.44721 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28809 11.28809 5.64404 Rotational constants (GHZ): 235.20583 235.20583 117.60291 Zero-point vibrational energy 69414.8 (Joules/Mol) 16.59054 (Kcal/Mol) Vibrational temperatures: 1672.93 1745.22 1745.22 3716.88 3908.55 (Kelvin) 3908.55 Zero-point correction= 0.026439 (Hartree/Particle) Thermal correction to Energy= 0.029323 Thermal correction to Enthalpy= 0.030267 Thermal correction to Gibbs Free Energy= 0.008888 Sum of electronic and zero-point Energies= -26.588885 Sum of electronic and thermal Energies= -26.586001 Sum of electronic and thermal Enthalpies= -26.585057 Sum of electronic and thermal Free Energies= -26.606436 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.400 6.588 44.996 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.005 Vibrational 16.623 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.816560D-04 -4.088012 -9.412995 Total V=0 0.118283D+09 8.072922 18.588590 Vib (Bot) 0.696878D-12 -12.156843 -27.992165 Vib (V=0) 0.100946D+01 0.004091 0.009420 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567101D+02 1.753660 4.037952 ***** 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 0.000064680 0.000000000 3 1 -0.000056015 -0.000032340 0.000000000 4 1 0.000056015 -0.000032340 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064680 RMS 0.000032340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064680 RMS 0.000042343 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 0.25088 R2 0.00183 0.25088 R3 0.00183 0.00183 0.25088 A1 0.00425 0.00425 -0.00851 0.05659 A2 0.00425 -0.00851 0.00425 -0.02829 0.05659 A3 -0.00851 0.00425 0.00425 -0.02829 -0.02829 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05659 D1 0.00000 0.05137 ITU= 0 Eigenvalues --- 0.05137 0.08390 0.08390 0.25003 0.25003 Eigenvalues --- 0.25454 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.33D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25292 0.00006 0.00000 0.00025 0.00025 2.25317 R2 2.25292 0.00006 0.00000 0.00025 0.00025 2.25317 R3 2.25292 0.00006 0.00000 0.00025 0.00025 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 0.000065 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-2.465372D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1922 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1922 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.1922 -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-CHWS-120|Freq|RB3LYP|6-31G(d,p)|B1H3|KT3817|23-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||bh3optktali||0,1|B,0.,0.,0.|H,-0.0000000023,1.1921924211, 0.|H,-1.0324689217,-0.5960962126,0.|H,1.0324689241,-0.5960962086,0.||V ersion=EM64W-G09RevD.01|State=1-A1'|HF=-26.6153236|RMSD=1.246e-018|RMS F=3.234e-005|ZeroPoint=0.0264387|Thermal=0.0293226|Dipole=0.,0.,0.|Dip oleDeriv=0.5331607,0.,0.,0.,0.5331411,0.,0.,0.,0.4746401,-0.0876695,0. ,0.,0.,-0.2677491,0.,0.,0.,-0.1582189,-0.2227374,-0.0779775,0.,-0.0779 751,-0.1326927,0.,0.,0.,-0.1582147,-0.2227374,0.0779775,0.,0.0779751,- 0.1326927,0.,0.,0.,-0.1582147|Polar=15.866256,0.,15.8656902,0.,0.,8.18 37283|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41935844,0.,0.41936076,0.,0., 0.12136573,-0.04033399,0.,0.,0.03341862,0.,-0.23923978,0.,0.,0.2508770 8,0.,0.,-0.04045408,0.,0.,0.01346333,-0.18951278,-0.08612869,0.,0.0034 5773,0.00124714,0.,0.19651246,-0.08612844,-0.09006046,0.,-0.01731436,- 0.00581869,0.,0.09416228,0.08778323,0.,0.,-0.04045495,0.,0.,0.01349537 ,0.,0.,0.01346333,-0.18951278,0.08612869,0.,0.00345773,-0.00124714,0., -0.01045689,0.00928075,0.,0.19651246,0.08612844,-0.09006046,0.,0.01731 436,-0.00581869,0.,-0.00928075,0.00809593,0.,-0.09416228,0.08778323,0. ,0.,-0.04045495,0.,0.,0.01349537,0.,0.,0.01349537,0.,0.,0.01346333||0. ,0.,0.,0.,-0.00006468,0.,0.00005601,0.00003234,0.,-0.00005601,0.000032 34,0.|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 12:37:51 2018.