Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/401919/Gau-4853.inp" -scrdir="/scratch/webmo-13362/401919/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4854. 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: EM64L-G09RevD.01 24-Apr-2013 31-Jul-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------- H4B(-1) ------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.23644 B2 1.23644 B3 1.23644 B4 1.23644 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. 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 0.000000 1.236438 3 1 0 1.165725 0.000000 -0.412146 4 1 0 -0.582863 -1.009548 -0.412146 5 1 0 -0.582863 1.009548 -0.412146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.236438 0.000000 3 H 1.236438 2.019095 0.000000 4 H 1.236438 2.019095 2.019095 0.000000 5 H 1.236438 2.019095 2.019095 2.019095 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.713858 0.713858 0.713858 3 1 0 -0.713858 -0.713858 0.713858 4 1 0 -0.713858 0.713858 -0.713858 5 1 0 0.713858 -0.713858 -0.713858 --------------------------------------------------------------------- Rotational constants (GHZ): 123.0037649 123.0037649 123.0037649 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2858890000D+04 0.2153749067D-02 0.4281400000D+03 0.1658229282D-01 0.9752820000D+02 0.8218696441D-01 0.2796930000D+02 0.2766178802D+00 0.8215770000D+01 0.6293157275D+00 0.1112780000D+01 0.1737699247D+00 SP 3 1.00 0.000000000000 0.1324150000D+02 0.1174429423D+00 0.4180999887D-01 0.3001660000D+01 0.9180015486D+00 0.2365749936D+00 0.9128560000D+00 -0.2651048696D-02 0.8162139779D+00 SP 1 1.00 0.000000000000 0.3154540000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.9885630000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3150000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2005000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 17 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted cartesian basis functions of B3 symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of B3 symmetry. 51 basis functions, 74 primitive gaussians, 53 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1322202130 Hartrees. NAtoms= 5 NActive= 5 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= 51 RedAO= T EigKep= 7.07D-03 NBF= 15 12 12 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 15 12 12 12 ExpMin= 3.15D-02 ExpMax= 2.86D+03 ExpMxC= 4.28D+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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1785201. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -27.2765539991 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0082 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.43848 -0.25898 -0.06584 -0.06584 -0.06584 Alpha virt. eigenvalues -- 0.16816 0.18454 0.18454 0.18454 0.33169 Alpha virt. eigenvalues -- 0.33169 0.33169 0.38750 0.53367 0.53367 Alpha virt. eigenvalues -- 0.53367 0.61294 0.61294 0.68668 0.68668 Alpha virt. eigenvalues -- 0.68668 0.70807 0.86313 0.99111 0.99111 Alpha virt. eigenvalues -- 0.99111 1.63784 1.63784 1.63784 1.80202 Alpha virt. eigenvalues -- 1.80202 1.80202 2.06108 2.06108 2.08717 Alpha virt. eigenvalues -- 2.08717 2.08717 2.35180 2.35180 2.35180 Alpha virt. eigenvalues -- 2.37141 2.60971 2.60971 2.89027 2.89027 Alpha virt. eigenvalues -- 2.89027 3.10568 3.43421 3.43421 3.43421 Alpha virt. eigenvalues -- 14.87378 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -6.43848 -0.25898 -0.06584 -0.06584 -0.06584 1 1 B 1S 0.57792 -0.10149 0.00000 0.00000 0.00000 2 2S 0.45290 -0.14994 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.17049 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.17049 5 2PZ 0.00000 0.00000 0.00000 0.17049 0.00000 6 3S 0.02269 0.36407 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.20469 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.20469 9 3PZ 0.00000 0.00000 0.00000 0.20469 0.00000 10 4S -0.02081 0.16135 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.11179 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.11179 13 4PZ 0.00000 0.00000 0.00000 0.11179 0.00000 14 5S -0.00194 0.02357 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.06242 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.06242 17 5PZ 0.00000 0.00000 0.00000 0.06242 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.01779 20 6D-1 0.00000 0.00000 0.01779 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.01779 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00008 25 7D-1 0.00000 0.00000 -0.00008 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.00008 0.00000 28 2 H 1S 0.00056 0.08630 0.10275 0.10275 0.10275 29 2S -0.00350 0.12274 0.16281 0.16281 0.16281 30 3S 0.00607 0.05745 0.15506 0.15506 0.15506 31 4PX 0.00102 -0.00727 0.00164 -0.00779 -0.00779 32 4PY 0.00102 -0.00727 -0.00779 -0.00779 0.00164 33 4PZ 0.00102 -0.00727 -0.00779 0.00164 -0.00779 34 3 H 1S 0.00056 0.08630 -0.10275 0.10275 -0.10275 35 2S -0.00350 0.12274 -0.16281 0.16281 -0.16281 36 3S 0.00607 0.05745 -0.15506 0.15506 -0.15506 37 4PX -0.00102 0.00727 0.00164 0.00779 -0.00779 38 4PY -0.00102 0.00727 -0.00779 0.00779 0.00164 39 4PZ 0.00102 -0.00727 0.00779 0.00164 0.00779 40 4 H 1S 0.00056 0.08630 -0.10275 -0.10275 0.10275 41 2S -0.00350 0.12274 -0.16281 -0.16281 0.16281 42 3S 0.00607 0.05745 -0.15506 -0.15506 0.15506 43 4PX -0.00102 0.00727 0.00164 -0.00779 0.00779 44 4PY 0.00102 -0.00727 0.00779 0.00779 0.00164 45 4PZ -0.00102 0.00727 -0.00779 0.00164 0.00779 46 5 H 1S 0.00056 0.08630 0.10275 -0.10275 -0.10275 47 2S -0.00350 0.12274 0.16281 -0.16281 -0.16281 48 3S 0.00607 0.05745 0.15506 -0.15506 -0.15506 49 4PX 0.00102 -0.00727 0.00164 0.00779 0.00779 50 4PY -0.00102 0.00727 0.00779 -0.00779 0.00164 51 4PZ -0.00102 0.00727 0.00779 0.00164 -0.00779 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.16816 0.18454 0.18454 0.18454 0.33169 1 1 B 1S 0.03270 0.00000 0.00000 0.00000 0.00000 2 2S 0.05083 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.06273 0.00000 0.12978 4 2PY 0.00000 0.00000 0.00000 -0.06273 0.00000 5 2PZ 0.00000 -0.06273 0.00000 0.00000 0.00000 6 3S -0.11394 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.03194 0.00000 0.07805 8 3PY 0.00000 0.00000 0.00000 -0.03194 0.00000 9 3PZ 0.00000 -0.03194 0.00000 0.00000 0.00000 10 4S 0.01261 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.36424 0.00000 2.21574 12 4PY 0.00000 0.00000 0.00000 -0.36424 0.00000 13 4PZ 0.00000 -0.36424 0.00000 0.00000 0.00000 14 5S 2.02053 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 1.32889 0.00000 0.13460 16 5PY 0.00000 0.00000 0.00000 1.32889 0.00000 17 5PZ 0.00000 1.32889 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 -0.00861 0.00000 20 6D-1 0.00000 0.00000 -0.00861 0.00000 -0.03318 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 -0.00861 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 -0.04077 0.00000 25 7D-1 0.00000 0.00000 -0.04077 0.00000 0.15019 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 -0.04077 0.00000 0.00000 0.00000 28 2 H 1S -0.02278 -0.03429 -0.03429 -0.03429 -0.02997 29 2S 0.06666 0.02726 0.02726 0.02726 -0.03291 30 3S -0.50534 -0.22774 -0.22774 -0.22774 -1.65011 31 4PX 0.00417 0.00237 0.00510 0.00237 0.01012 32 4PY 0.00417 0.00237 0.00237 0.00510 -0.01088 33 4PZ 0.00417 0.00510 0.00237 0.00237 -0.01088 34 3 H 1S -0.02278 -0.03429 0.03429 0.03429 0.02997 35 2S 0.06666 0.02726 -0.02726 -0.02726 0.03291 36 3S -0.50534 -0.22774 0.22774 0.22774 1.65011 37 4PX -0.00417 -0.00237 0.00510 0.00237 0.01012 38 4PY -0.00417 -0.00237 0.00237 0.00510 -0.01088 39 4PZ 0.00417 0.00510 -0.00237 -0.00237 0.01088 40 4 H 1S -0.02278 0.03429 0.03429 -0.03429 0.02997 41 2S 0.06666 -0.02726 -0.02726 0.02726 0.03291 42 3S -0.50534 0.22774 0.22774 -0.22774 1.65011 43 4PX -0.00417 0.00237 0.00510 -0.00237 0.01012 44 4PY 0.00417 -0.00237 -0.00237 0.00510 0.01088 45 4PZ -0.00417 0.00510 0.00237 -0.00237 -0.01088 46 5 H 1S -0.02278 0.03429 -0.03429 0.03429 -0.02997 47 2S 0.06666 -0.02726 0.02726 -0.02726 -0.03291 48 3S -0.50534 0.22774 -0.22774 0.22774 -1.65011 49 4PX 0.00417 -0.00237 0.00510 -0.00237 0.01012 50 4PY -0.00417 0.00237 -0.00237 0.00510 0.01088 51 4PZ -0.00417 0.00510 -0.00237 0.00237 0.01088 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.33169 0.33169 0.38750 0.53367 0.53367 1 1 B 1S 0.00000 0.00000 -0.07032 0.00000 0.00000 2 2S 0.00000 0.00000 -0.10190 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.10604 4 2PY 0.12978 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.12978 0.00000 -0.10604 0.00000 6 3S 0.00000 0.00000 0.09342 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.44020 8 3PY 0.07805 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.07805 0.00000 -0.44020 0.00000 10 4S 0.00000 0.00000 5.44968 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 1.13385 12 4PY 2.21574 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 2.21574 0.00000 1.13385 0.00000 14 5S 0.00000 0.00000 1.98500 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 -0.83679 16 5PY 0.13460 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.13460 0.00000 -0.83679 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 -0.03318 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01480 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 -0.03318 0.00000 -0.01480 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.15019 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.06332 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.15019 0.00000 -0.06332 0.00000 28 2 H 1S -0.02997 -0.02997 -0.02885 -0.03722 -0.03722 29 2S -0.03291 -0.03291 0.10291 -0.50258 -0.50258 30 3S -1.65011 -1.65011 -2.41984 0.70012 0.70012 31 4PX -0.01088 -0.01088 -0.00707 0.00128 0.01001 32 4PY 0.01012 -0.01088 -0.00707 0.00128 0.00128 33 4PZ -0.01088 0.01012 -0.00707 0.01001 0.00128 34 3 H 1S 0.02997 -0.02997 -0.02885 -0.03722 0.03722 35 2S 0.03291 -0.03291 0.10291 -0.50258 0.50258 36 3S 1.65011 -1.65011 -2.41984 0.70012 -0.70012 37 4PX -0.01088 0.01088 0.00707 -0.00128 0.01001 38 4PY 0.01012 0.01088 0.00707 -0.00128 0.00128 39 4PZ 0.01088 0.01012 -0.00707 0.01001 -0.00128 40 4 H 1S -0.02997 0.02997 -0.02885 0.03722 0.03722 41 2S -0.03291 0.03291 0.10291 0.50258 0.50258 42 3S -1.65011 1.65011 -2.41984 -0.70012 -0.70012 43 4PX 0.01088 -0.01088 0.00707 0.00128 0.01001 44 4PY 0.01012 0.01088 -0.00707 -0.00128 -0.00128 45 4PZ 0.01088 0.01012 0.00707 0.01001 0.00128 46 5 H 1S 0.02997 0.02997 -0.02885 0.03722 -0.03722 47 2S 0.03291 0.03291 0.10291 0.50258 -0.50258 48 3S 1.65011 1.65011 -2.41984 -0.70012 0.70012 49 4PX 0.01088 0.01088 -0.00707 -0.00128 0.01001 50 4PY 0.01012 -0.01088 0.00707 0.00128 -0.00128 51 4PZ -0.01088 0.01012 0.00707 0.01001 -0.00128 16 17 18 19 20 (T2)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 0.53367 0.61294 0.61294 0.68668 0.68668 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 -0.24436 0.00000 4 2PY -0.10604 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.24436 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.79128 0.00000 8 3PY -0.44020 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 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0.00000 -0.00020 47 2S 0.00000 0.00011 0.00011 -0.00020 -0.00213 48 3S 0.00000 0.00011 0.00011 -0.00206 -0.00922 49 4PX 0.00000 0.00000 0.00000 0.00000 0.00011 50 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 51 4PZ 0.00000 0.00001 0.00000 0.00000 0.00011 36 37 38 39 40 36 3S 0.15094 37 4PX 0.00000 0.00036 38 4PY 0.00000 0.00000 0.00036 39 4PZ 0.00000 0.00000 0.00000 0.00036 40 4 H 1S -0.00206 0.00000 0.00000 0.00000 0.07824 41 2S -0.00922 0.00000 0.00011 0.00011 0.08586 42 3S -0.01960 0.00000 0.00011 0.00011 0.03943 43 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 4PY 0.00011 0.00000 0.00000 0.00001 0.00000 45 4PZ 0.00011 0.00000 0.00001 0.00000 0.00000 46 5 H 1S -0.00206 0.00000 0.00000 0.00000 0.00000 47 2S -0.00922 0.00011 0.00000 0.00011 -0.00020 48 3S -0.01960 0.00011 0.00000 0.00011 -0.00206 49 4PX 0.00011 0.00000 0.00000 0.00001 0.00000 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PZ 0.00011 0.00001 0.00000 0.00000 0.00000 41 42 43 44 45 41 2S 0.18920 42 3S 0.13060 0.15094 43 4PX 0.00000 0.00000 0.00036 44 4PY 0.00000 0.00000 0.00000 0.00036 45 4PZ 0.00000 0.00000 0.00000 0.00000 0.00036 46 5 H 1S -0.00020 -0.00206 0.00000 0.00000 0.00000 47 2S -0.00213 -0.00922 0.00011 0.00011 0.00000 48 3S -0.00922 -0.01960 0.00011 0.00011 0.00000 49 4PX 0.00011 0.00011 0.00000 0.00001 0.00000 50 4PY 0.00011 0.00011 0.00001 0.00000 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 5 H 1S 0.07824 47 2S 0.08586 0.18920 48 3S 0.03943 0.13060 0.15094 49 4PX 0.00000 0.00000 0.00000 0.00036 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00036 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 51 4PZ 0.00036 Gross orbital populations: 1 1 1 B 1S 1.12985 2 2S 0.85664 3 2PX 0.16941 4 2PY 0.16941 5 2PZ 0.16941 6 3S 0.60498 7 3PX 0.34183 8 3PY 0.34183 9 3PZ 0.34183 10 4S 0.29340 11 4PX 0.18556 12 4PY 0.18556 13 4PZ 0.18556 14 5S 0.03161 15 5PX 0.06097 16 5PY 0.06097 17 5PZ 0.06097 18 6D 0 0.00000 19 6D+1 0.00600 20 6D-1 0.00600 21 6D+2 0.00000 22 6D-2 0.00600 23 7D 0 0.00000 24 7D+1 -0.00006 25 7D-1 -0.00006 26 7D+2 0.00000 27 7D-2 -0.00006 28 2 H 1S 0.26408 29 2S 0.56061 30 3S 0.36137 31 4PX 0.00401 32 4PY 0.00401 33 4PZ 0.00401 34 3 H 1S 0.26408 35 2S 0.56061 36 3S 0.36137 37 4PX 0.00401 38 4PY 0.00401 39 4PZ 0.00401 40 4 H 1S 0.26408 41 2S 0.56061 42 3S 0.36137 43 4PX 0.00401 44 4PY 0.00401 45 4PZ 0.00401 46 5 H 1S 0.26408 47 2S 0.56061 48 3S 0.36137 49 4PX 0.00401 50 4PY 0.00401 51 4PZ 0.00401 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.614286 0.398334 0.398334 0.398334 0.398334 2 H 0.398334 0.931224 -0.043821 -0.043821 -0.043821 3 H 0.398334 -0.043821 0.931224 -0.043821 -0.043821 4 H 0.398334 -0.043821 -0.043821 0.931224 -0.043821 5 H 0.398334 -0.043821 -0.043821 -0.043821 0.931224 Mulliken charges: 1 1 B -0.207620 2 H -0.198095 3 H -0.198095 4 H -0.198095 5 H -0.198095 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 57.5292 Charge= -1.0000 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= -16.0022 YY= -16.0022 ZZ= -16.0022 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -1.8873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.0799 YYYY= -48.0799 ZZZZ= -48.0799 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.6623 XXZZ= -16.6623 YYZZ= -16.6623 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.013222021295D+01 E-N=-8.473712280195D+01 KE= 2.705357413489D+01 Symmetry A KE= 2.325582000794D+01 Symmetry B1 KE= 1.265918042318D+00 Symmetry B2 KE= 1.265918042318D+00 Symmetry B3 KE= 1.265918042318D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.438478 10.847843 2 (A1)--O -0.258978 0.780067 3 (T2)--O -0.065836 0.632959 4 (T2)--O -0.065836 0.632959 5 (T2)--O -0.065836 0.632959 6 (A1)--V 0.168163 0.145810 7 (T2)--V 0.184535 0.138471 8 (T2)--V 0.184535 0.138471 9 (T2)--V 0.184535 0.138471 10 (T2)--V 0.331690 0.418432 11 (T2)--V 0.331690 0.418432 12 (T2)--V 0.331690 0.418432 13 (A1)--V 0.387500 0.631903 14 (T2)--V 0.533665 0.714215 15 (T2)--V 0.533665 0.714215 16 (T2)--V 0.533665 0.714215 17 (E)--V 0.612944 0.698394 18 (E)--V 0.612944 0.698394 19 (T2)--V 0.686684 1.228493 20 (T2)--V 0.686684 1.228493 21 (T2)--V 0.686684 1.228493 22 (A1)--V 0.708066 0.903287 23 (A1)--V 0.863127 2.155597 24 (T2)--V 0.991107 1.216924 25 (T2)--V 0.991107 1.216924 26 (T2)--V 0.991107 1.216924 27 (T1)--V 1.637845 1.972831 28 (T1)--V 1.637845 1.972831 29 (T1)--V 1.637845 1.972831 30 (T2)--V 1.802024 2.370117 31 (T2)--V 1.802024 2.370117 32 (T2)--V 1.802024 2.370117 33 (E)--V 2.061078 2.495819 34 (E)--V 2.061078 2.495819 35 (T2)--V 2.087165 3.276032 36 (T2)--V 2.087165 3.276032 37 (T2)--V 2.087165 3.276032 38 (T2)--V 2.351804 3.669027 39 (T2)--V 2.351804 3.669027 40 (T2)--V 2.351804 3.669027 41 (A1)--V 2.371408 3.552267 42 (E)--V 2.609714 3.266225 43 (E)--V 2.609714 3.266225 44 (T2)--V 2.890271 4.201037 45 (T2)--V 2.890271 4.201037 46 (T2)--V 2.890271 4.201037 47 (A1)--V 3.105685 4.337776 48 (T2)--V 3.434212 4.115191 49 (T2)--V 3.434212 4.115191 50 (T2)--V 3.434212 4.115191 51 (A1)--V 14.873776 37.325788 Total kinetic energy from orbitals= 2.705357413489D+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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: H4B(-1) Storage needed: 8127 in NPA, 10609 in NBO ( 33554257 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99956 -6.35056 2 B 1 S Val( 2S) 0.88171 0.24788 3 B 1 S Ryd( 4S) 0.00000 0.74012 4 B 1 S Ryd( 3S) 0.00000 0.54907 5 B 1 S Ryd( 5S) 0.00000 14.18692 6 B 1 px Val( 2p) 0.93711 0.25770 7 B 1 px Ryd( 4p) 0.00000 0.88853 8 B 1 px Ryd( 5p) 0.00000 1.83563 9 B 1 px Ryd( 3p) 0.00000 0.36878 10 B 1 py Val( 2p) 0.93711 0.25770 11 B 1 py Ryd( 4p) 0.00000 0.88853 12 B 1 py Ryd( 5p) 0.00000 1.83563 13 B 1 py Ryd( 3p) 0.00000 0.36878 14 B 1 pz Val( 2p) 0.93711 0.25770 15 B 1 pz Ryd( 4p) 0.00000 0.88853 16 B 1 pz Ryd( 5p) 0.00000 1.83563 17 B 1 pz Ryd( 3p) 0.00000 0.36878 18 B 1 dxy Ryd( 4d) 0.00068 2.79536 19 B 1 dxy Ryd( 3d) 0.00000 1.08404 20 B 1 dxz Ryd( 4d) 0.00068 2.79536 21 B 1 dxz Ryd( 3d) 0.00000 1.08404 22 B 1 dyz Ryd( 4d) 0.00068 2.79536 23 B 1 dyz Ryd( 3d) 0.00000 1.08404 24 B 1 dx2y2 Ryd( 4d) 0.00000 2.40487 25 B 1 dx2y2 Ryd( 3d) 0.00000 0.80409 26 B 1 dz2 Ryd( 4d) 0.00000 2.40487 27 B 1 dz2 Ryd( 3d) 0.00000 0.80409 28 H 2 S Val( 1S) 1.07513 0.19445 29 H 2 S Ryd( 2S) 0.00056 0.60144 30 H 2 S Ryd( 3S) 0.00003 2.56743 31 H 2 px Ryd( 2p) 0.00021 2.16738 32 H 2 py Ryd( 2p) 0.00021 2.16738 33 H 2 pz Ryd( 2p) 0.00021 2.16738 34 H 3 S Val( 1S) 1.07513 0.19445 35 H 3 S Ryd( 2S) 0.00056 0.60144 36 H 3 S Ryd( 3S) 0.00003 2.56743 37 H 3 px Ryd( 2p) 0.00021 2.16738 38 H 3 py Ryd( 2p) 0.00021 2.16738 39 H 3 pz Ryd( 2p) 0.00021 2.16738 40 H 4 S Val( 1S) 1.07513 0.19445 41 H 4 S Ryd( 2S) 0.00056 0.60144 42 H 4 S Ryd( 3S) 0.00003 2.56743 43 H 4 px Ryd( 2p) 0.00021 2.16738 44 H 4 py Ryd( 2p) 0.00021 2.16738 45 H 4 pz Ryd( 2p) 0.00021 2.16738 46 H 5 S Val( 1S) 1.07513 0.19445 47 H 5 S Ryd( 2S) 0.00056 0.60144 48 H 5 S Ryd( 3S) 0.00003 2.56743 49 H 5 px Ryd( 2p) 0.00021 2.16738 50 H 5 py Ryd( 2p) 0.00021 2.16738 51 H 5 pz Ryd( 2p) 0.00021 2.16738 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 -0.69463 1.99956 3.69302 0.00205 5.69463 H 2 -0.07634 0.00000 1.07513 0.00121 1.07634 H 3 -0.07634 0.00000 1.07513 0.00121 1.07634 H 4 -0.07634 0.00000 1.07513 0.00121 1.07634 H 5 -0.07634 0.00000 1.07513 0.00121 1.07634 ======================================================================= * Total * -1.00000 1.99956 7.99354 0.00690 10.00000 Natural Population -------------------------------------------------------- Core 1.99956 ( 99.9779% of 2) Valence 7.99354 ( 99.9193% of 8) Natural Minimal Basis 9.99310 ( 99.9310% of 10) Natural Rydberg Basis 0.00690 ( 0.0690% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.88)2p( 2.81) H 2 1S( 1.08) H 3 1S( 1.08) H 4 1S( 1.08) H 5 1S( 1.08) 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 9.99578 0.00422 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99956 ( 99.978% of 2) Valence Lewis 7.99622 ( 99.953% of 8) ================== ============================ Total Lewis 9.99578 ( 99.958% of 10) ----------------------------------------------------- Valence non-Lewis 0.00117 ( 0.012% of 10) Rydberg non-Lewis 0.00306 ( 0.031% of 10) ================== ============================ Total non-Lewis 0.00422 ( 0.042% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99905) BD ( 1) B 1 - H 2 ( 46.20%) 0.6797* B 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 0.0135 0.0000 0.0135 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 ( 53.80%) 0.7335* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0000 -0.0118 -0.0118 -0.0118 2. (1.99905) BD ( 1) B 1 - H 3 ( 46.20%) 0.6797* B 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 0.0135 0.0000 -0.0135 0.0000 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 ( 53.80%) 0.7335* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0000 0.0118 0.0118 -0.0118 3. (1.99905) BD ( 1) B 1 - H 4 ( 46.20%) 0.6797* B 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 -0.0135 0.0000 0.0135 0.0000 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 ( 53.80%) 0.7335* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0000 0.0118 -0.0118 0.0118 4. (1.99905) BD ( 1) B 1 - H 5 ( 46.20%) 0.6797* B 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 -0.0135 0.0000 -0.0135 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 ( 53.80%) 0.7335* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0000 -0.0118 0.0118 0.0118 5. (1.99956) CR ( 1) B 1 s(100.00%) 1.0000 -0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s(100.00%) 8. (0.00000) RY*( 3) B 1 s(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(100.00%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) B 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) B 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) B 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) B 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 19. (0.00000) RY*(14) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) B 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 21. (0.00000) RY*(16) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) B 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 23. (0.00000) RY*(18) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(20) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(22) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00058) RY*( 1) H 2 s( 97.35%)p 0.03( 2.65%) -0.0029 0.9866 0.0026 -0.0940 -0.0940 -0.0940 29. (0.00008) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00008) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 31. (0.00003) RY*( 4) H 2 s( 90.72%)p 0.10( 9.28%) 32. (0.00000) RY*( 5) H 2 s( 11.98%)p 7.35( 88.02%) 33. (0.00058) RY*( 1) H 3 s( 97.35%)p 0.03( 2.65%) -0.0029 0.9866 0.0026 0.0940 0.0940 -0.0940 34. (0.00008) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 35. (0.00008) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 36. (0.00003) RY*( 4) H 3 s( 90.72%)p 0.10( 9.28%) 37. (0.00000) RY*( 5) H 3 s( 11.98%)p 7.35( 88.02%) 38. (0.00058) RY*( 1) H 4 s( 97.35%)p 0.03( 2.65%) -0.0029 0.9866 0.0026 0.0940 -0.0940 0.0940 39. (0.00008) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 40. (0.00008) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 41. (0.00003) RY*( 4) H 4 s( 90.72%)p 0.10( 9.28%) 42. (0.00000) RY*( 5) H 4 s( 11.98%)p 7.35( 88.02%) 43. (0.00058) RY*( 1) H 5 s( 97.35%)p 0.03( 2.65%) -0.0029 0.9866 0.0026 -0.0940 0.0940 0.0940 44. (0.00008) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 45. (0.00008) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 46. (0.00003) RY*( 4) H 5 s( 90.72%)p 0.10( 9.28%) 47. (0.00000) RY*( 5) H 5 s( 11.98%)p 7.35( 88.02%) 48. (0.00029) BD*( 1) B 1 - H 2 ( 53.80%) 0.7335* B 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 0.0135 0.0000 0.0135 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 ( 46.20%) -0.6797* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0000 -0.0118 -0.0118 -0.0118 49. (0.00029) BD*( 1) B 1 - H 3 ( 53.80%) 0.7335* B 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 0.0135 0.0000 -0.0135 0.0000 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 ( 46.20%) -0.6797* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0000 0.0118 0.0118 -0.0118 50. (0.00029) BD*( 1) B 1 - H 4 ( 53.80%) 0.7335* B 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 -0.0135 0.0000 0.0135 0.0000 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 ( 46.20%) -0.6797* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0000 0.0118 -0.0118 0.0118 51. (0.00029) BD*( 1) B 1 - H 5 ( 53.80%) 0.7335* B 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0001 0.5000 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 -0.0135 0.0000 -0.0135 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 ( 46.20%) -0.6797* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0000 -0.0118 0.0118 0.0118 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4B) 1. BD ( 1) B 1 - H 2 1.99905 -0.13522 2. BD ( 1) B 1 - H 3 1.99905 -0.13522 3. BD ( 1) B 1 - H 4 1.99905 -0.13522 4. BD ( 1) B 1 - H 5 1.99905 -0.13522 5. CR ( 1) B 1 1.99956 -6.35031 6. RY*( 1) B 1 0.00000 0.74012 7. RY*( 2) B 1 0.00000 0.54907 8. RY*( 3) B 1 0.00000 14.18692 9. RY*( 4) B 1 0.00000 0.88853 10. RY*( 5) B 1 0.00000 1.83563 11. RY*( 6) B 1 0.00000 0.36878 12. RY*( 7) B 1 0.00000 0.88853 13. RY*( 8) B 1 0.00000 1.83563 14. RY*( 9) B 1 0.00000 0.36878 15. RY*( 10) B 1 0.00000 0.88853 16. RY*( 11) B 1 0.00000 1.83563 17. RY*( 12) B 1 0.00000 0.36878 18. RY*( 13) B 1 0.00000 2.79298 19. RY*( 14) B 1 0.00000 1.08404 20. RY*( 15) B 1 0.00000 2.79298 21. RY*( 16) B 1 0.00000 1.08404 22. RY*( 17) B 1 0.00000 2.79298 23. RY*( 18) B 1 0.00000 1.08404 24. RY*( 19) B 1 0.00000 2.40487 25. RY*( 20) B 1 0.00000 0.80409 26. RY*( 21) B 1 0.00000 2.40487 27. RY*( 22) B 1 0.00000 0.80409 28. RY*( 1) H 2 0.00058 0.68908 29. RY*( 2) H 2 0.00008 1.90163 30. RY*( 3) H 2 0.00008 1.90163 31. RY*( 4) H 2 0.00003 2.31775 32. RY*( 5) H 2 0.00000 2.86056 33. RY*( 1) H 3 0.00058 0.68908 34. RY*( 2) H 3 0.00008 1.90163 35. RY*( 3) H 3 0.00008 1.90163 36. RY*( 4) H 3 0.00003 2.31775 37. RY*( 5) H 3 0.00000 2.86056 38. RY*( 1) H 4 0.00058 0.68908 39. RY*( 2) H 4 0.00008 1.90163 40. RY*( 3) H 4 0.00008 1.90163 41. RY*( 4) H 4 0.00003 2.31775 42. RY*( 5) H 4 0.00000 2.86056 43. RY*( 1) H 5 0.00058 0.68908 44. RY*( 2) H 5 0.00008 1.90163 45. RY*( 3) H 5 0.00008 1.90163 46. RY*( 4) H 5 0.00003 2.31775 47. RY*( 5) H 5 0.00000 2.86056 48. BD*( 1) B 1 - H 2 0.00029 0.58700 49. BD*( 1) B 1 - H 3 0.00029 0.58700 50. BD*( 1) B 1 - H 4 0.00029 0.58700 51. BD*( 1) B 1 - H 5 0.00029 0.58700 ------------------------------- Total Lewis 9.99578 ( 99.9578%) Valence non-Lewis 0.00117 ( 0.0117%) Rydberg non-Lewis 0.00306 ( 0.0306%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\B1H4(1-)\CESCHWARZ\31-Jul -2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Con nectivity\\H4B(-1)\\-1,1\B\H,1,1.236438325\H,1,1.236438325,2,109.47122 063\H,1,1.236438325,2,109.47122063,3,120.,0\H,1,1.236438325,2,109.4712 2063,3,-120.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-27.276554\RMSD =1.288e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(B1),4 C3(H1)]\\@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 17:40:53 2019.