Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199721/Gau-1710758.inp" -scrdir="/scratch/webmo-1704971/199721/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1710759. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 26-Jan-2025 ****************************************** ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=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) borohydride ------------------- 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 1.23713 B2 1.23713 B3 1.23713 B4 1.23713 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 1.237128 3 1 0 1.166375 0.000000 -0.412376 4 1 0 -0.583188 -1.010111 -0.412376 5 1 0 -0.583188 1.010111 -0.412376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.237128 0.000000 3 H 1.237128 2.020221 0.000000 4 H 1.237128 2.020221 2.020221 0.000000 5 H 1.237128 2.020221 2.020221 2.020221 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 0.714256 0.714256 0.714256 3 1 0 -0.714256 -0.714256 0.714256 4 1 0 -0.714256 0.714256 -0.714256 5 1 0 0.714256 -0.714256 -0.714256 --------------------------------------------------------------------- Rotational constants (GHZ): 122.8667228 122.8667228 122.8667228 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 10.1265743432 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= 6.97D-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=1761962. 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) = -27.2765505968 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0083 ********************************************************************** 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 -- -6.43882 -0.25891 -0.06585 -0.06585 -0.06585 Alpha virt. eigenvalues -- 0.16817 0.18454 0.18454 0.18454 0.33157 Alpha virt. eigenvalues -- 0.33157 0.33157 0.38737 0.53368 0.53368 Alpha virt. eigenvalues -- 0.53368 0.61290 0.61290 0.68646 0.68646 Alpha virt. eigenvalues -- 0.68646 0.70793 0.86259 0.99089 0.99089 Alpha virt. eigenvalues -- 0.99089 1.63751 1.63751 1.63751 1.80193 Alpha virt. eigenvalues -- 1.80193 1.80193 2.06145 2.06145 2.08637 Alpha virt. eigenvalues -- 2.08637 2.08637 2.35127 2.35127 2.35127 Alpha virt. eigenvalues -- 2.37047 2.60845 2.60845 2.88959 2.88959 Alpha virt. eigenvalues -- 2.88959 3.10503 3.43335 3.43335 3.43335 Alpha virt. eigenvalues -- 14.87223 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -6.43882 -0.25891 -0.06585 -0.06585 -0.06585 1 1 B 1S 0.57792 -0.10147 0.00000 0.00000 0.00000 2 2S 0.45290 -0.14992 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.17042 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.17042 5 2PZ 0.00000 0.00000 0.00000 0.17042 0.00000 6 3S 0.02266 0.36418 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 -0.02077 0.16158 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.11177 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.11177 13 4PZ 0.00000 0.00000 0.00000 0.11177 0.00000 14 5S -0.00193 0.02360 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.06244 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.06244 17 5PZ 0.00000 0.00000 0.00000 0.06244 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 0.01778 20 6D-1 0.00000 0.00000 0.01778 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 0.01778 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 -0.00007 25 7D-1 0.00000 0.00000 -0.00007 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 -0.00007 0.00000 28 2 H 1S 0.00056 0.08626 0.10272 0.10272 0.10272 29 2S -0.00349 0.12274 0.16282 0.16282 0.16282 30 3S 0.00606 0.05743 0.15508 0.15508 0.15508 31 4PX 0.00102 -0.00727 0.00163 -0.00779 -0.00779 32 4PY 0.00102 -0.00727 -0.00779 -0.00779 0.00163 33 4PZ 0.00102 -0.00727 -0.00779 0.00163 -0.00779 34 3 H 1S 0.00056 0.08626 -0.10272 0.10272 -0.10272 35 2S -0.00349 0.12274 -0.16282 0.16282 -0.16282 36 3S 0.00606 0.05743 -0.15508 0.15508 -0.15508 37 4PX -0.00102 0.00727 0.00163 0.00779 -0.00779 38 4PY -0.00102 0.00727 -0.00779 0.00779 0.00163 39 4PZ 0.00102 -0.00727 0.00779 0.00163 0.00779 40 4 H 1S 0.00056 0.08626 -0.10272 -0.10272 0.10272 41 2S -0.00349 0.12274 -0.16282 -0.16282 0.16282 42 3S 0.00606 0.05743 -0.15508 -0.15508 0.15508 43 4PX -0.00102 0.00727 0.00163 -0.00779 0.00779 44 4PY 0.00102 -0.00727 0.00779 0.00779 0.00163 45 4PZ -0.00102 0.00727 -0.00779 0.00163 0.00779 46 5 H 1S 0.00056 0.08626 0.10272 -0.10272 -0.10272 47 2S -0.00349 0.12274 0.16282 -0.16282 -0.16282 48 3S 0.00606 0.05743 0.15508 -0.15508 -0.15508 49 4PX 0.00102 -0.00727 0.00163 0.00779 0.00779 50 4PY -0.00102 0.00727 0.00779 -0.00779 0.00163 51 4PZ -0.00102 0.00727 0.00779 0.00163 -0.00779 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.16817 0.18454 0.18454 0.18454 0.33157 1 1 B 1S 0.03273 0.00000 0.00000 0.00000 0.00000 2 2S 0.05086 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.06273 0.12993 4 2PY 0.00000 -0.06273 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.06273 0.00000 0.00000 6 3S -0.11385 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.03189 0.07825 8 3PY 0.00000 -0.03189 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.03189 0.00000 0.00000 10 4S 0.00994 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.36429 2.21354 12 4PY 0.00000 -0.36429 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.36429 0.00000 0.00000 14 5S 2.02038 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 1.32897 0.13467 16 5PY 0.00000 1.32897 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 1.32897 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 -0.00861 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.00861 -0.03316 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 -0.00861 0.00000 0.00000 23 7D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 -0.04075 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.04075 0.14989 26 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 -0.04075 0.00000 0.00000 28 2 H 1S -0.02275 -0.03428 -0.03428 -0.03428 -0.03001 29 2S 0.06664 0.02722 0.02722 0.02722 -0.03288 30 3S -0.50463 -0.22775 -0.22775 -0.22775 -1.64803 31 4PX 0.00418 0.00237 0.00237 0.00510 0.01012 32 4PY 0.00418 0.00510 0.00237 0.00237 -0.01087 33 4PZ 0.00418 0.00237 0.00510 0.00237 -0.01087 34 3 H 1S -0.02275 0.03428 -0.03428 0.03428 0.03001 35 2S 0.06664 -0.02722 0.02722 -0.02722 0.03288 36 3S -0.50463 0.22775 -0.22775 0.22775 1.64803 37 4PX -0.00418 0.00237 -0.00237 0.00510 0.01012 38 4PY -0.00418 0.00510 -0.00237 0.00237 -0.01087 39 4PZ 0.00418 -0.00237 0.00510 -0.00237 0.01087 40 4 H 1S -0.02275 -0.03428 0.03428 0.03428 0.03001 41 2S 0.06664 0.02722 -0.02722 -0.02722 0.03288 42 3S -0.50463 -0.22775 0.22775 0.22775 1.64803 43 4PX -0.00418 -0.00237 0.00237 0.00510 0.01012 44 4PY 0.00418 0.00510 -0.00237 -0.00237 0.01087 45 4PZ -0.00418 -0.00237 0.00510 0.00237 -0.01087 46 5 H 1S -0.02275 0.03428 0.03428 -0.03428 -0.03001 47 2S 0.06664 -0.02722 -0.02722 0.02722 -0.03288 48 3S -0.50463 0.22775 0.22775 -0.22775 -1.64803 49 4PX 0.00418 -0.00237 -0.00237 0.00510 0.01012 50 4PY -0.00418 0.00510 0.00237 -0.00237 0.01087 51 4PZ -0.00418 0.00237 0.00510 -0.00237 0.01087 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.33157 0.33157 0.38737 0.53368 0.53368 1 1 B 1S 0.00000 0.00000 -0.07036 0.00000 0.00000 2 2S 0.00000 0.00000 -0.10198 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.10598 4 2PY 0.12993 0.00000 0.00000 -0.10598 0.00000 5 2PZ 0.00000 0.12993 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.09400 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.44050 8 3PY 0.07825 0.00000 0.00000 -0.44050 0.00000 9 3PZ 0.00000 0.07825 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 5.44036 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 1.13315 12 4PY 2.21354 0.00000 0.00000 1.13315 0.00000 13 4PZ 0.00000 2.21354 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 1.98495 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 -0.83689 16 5PY 0.13467 0.00000 0.00000 -0.83689 0.00000 17 5PZ 0.00000 0.13467 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 -0.03316 0.00000 0.00000 -0.01481 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01481 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 -0.03316 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 24 7D+1 0.14989 0.00000 0.00000 -0.06382 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.06382 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.14989 0.00000 0.00000 0.00000 28 2 H 1S -0.03001 -0.03001 -0.02896 -0.03722 -0.03722 29 2S -0.03288 -0.03288 0.10259 -0.50251 -0.50251 30 3S -1.64803 -1.64803 -2.41724 0.70051 0.70051 31 4PX -0.01087 -0.01087 -0.00706 0.00127 0.01003 32 4PY 0.01012 -0.01087 -0.00706 0.01003 0.00127 33 4PZ -0.01087 0.01012 -0.00706 0.00127 0.00127 34 3 H 1S 0.03001 -0.03001 -0.02896 0.03722 0.03722 35 2S 0.03288 -0.03288 0.10259 0.50251 0.50251 36 3S 1.64803 -1.64803 -2.41724 -0.70051 -0.70051 37 4PX -0.01087 0.01087 0.00706 0.00127 0.01003 38 4PY 0.01012 0.01087 0.00706 0.01003 0.00127 39 4PZ 0.01087 0.01012 -0.00706 -0.00127 -0.00127 40 4 H 1S -0.03001 0.03001 -0.02896 -0.03722 0.03722 41 2S -0.03288 0.03288 0.10259 -0.50251 0.50251 42 3S -1.64803 1.64803 -2.41724 0.70051 -0.70051 43 4PX 0.01087 -0.01087 0.00706 -0.00127 0.01003 44 4PY 0.01012 0.01087 -0.00706 0.01003 -0.00127 45 4PZ 0.01087 0.01012 0.00706 -0.00127 0.00127 46 5 H 1S 0.03001 0.03001 -0.02896 0.03722 -0.03722 47 2S 0.03288 0.03288 0.10259 0.50251 -0.50251 48 3S 1.64803 1.64803 -2.41724 -0.70051 0.70051 49 4PX 0.01087 0.01087 -0.00706 -0.00127 0.01003 50 4PY 0.01012 -0.01087 0.00706 0.01003 -0.00127 51 4PZ -0.01087 0.01012 0.00706 0.00127 -0.00127 16 17 18 19 20 (T2)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 0.53368 0.61290 0.61290 0.68646 0.68646 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 -0.24452 0.00000 4 2PY 0.00000 0.00000 -0.00000 0.00000 -0.24452 5 2PZ -0.10598 0.00000 -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 -0.79201 0.00000 8 3PY 0.00000 0.00000 -0.00000 0.00000 -0.79201 9 3PZ -0.44050 0.00000 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0.00011 0.00011 38 4PY 0.00000 0.00000 0.00000 0.00011 0.00011 39 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 40 4 H 1S 0.00000 -0.00000 -0.00000 -0.00020 -0.00206 41 2S 0.00000 -0.00001 -0.00020 -0.00213 -0.00921 42 3S 0.00000 -0.00000 -0.00206 -0.00921 -0.01960 43 4PX 0.00000 0.00000 0.00000 0.00011 0.00011 44 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 45 4PZ 0.00000 0.00000 0.00000 0.00011 0.00011 46 5 H 1S 0.00000 -0.00000 -0.00000 -0.00020 -0.00206 47 2S 0.00000 -0.00001 -0.00020 -0.00213 -0.00921 48 3S 0.00000 -0.00000 -0.00206 -0.00921 -0.01960 49 4PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 50 4PY -0.00000 0.00000 0.00000 0.00011 0.00011 51 4PZ 0.00000 0.00000 0.00000 0.00011 0.00011 31 32 33 34 35 31 4PX 0.00036 32 4PY 0.00000 0.00036 33 4PZ 0.00000 0.00000 0.00036 34 3 H 1S 0.00000 0.00000 -0.00000 0.07820 35 2S 0.00011 0.00011 -0.00000 0.08584 0.18921 36 3S 0.00011 0.00011 -0.00000 0.03942 0.13062 37 4PX 0.00000 0.00001 -0.00000 0.00000 0.00000 38 4PY 0.00001 0.00000 -0.00000 0.00000 0.00000 39 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 40 4 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00020 41 2S 0.00011 -0.00000 0.00011 -0.00020 -0.00213 42 3S 0.00011 -0.00000 0.00011 -0.00206 -0.00921 43 4PX 0.00000 -0.00000 0.00001 -0.00000 -0.00000 44 4PY 0.00000 -0.00000 0.00000 0.00000 0.00011 45 4PZ 0.00001 -0.00000 0.00000 0.00000 0.00011 46 5 H 1S 0.00000 0.00000 0.00000 -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 -0.00921 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 0.15097 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 0.07820 41 2S -0.00921 0.00000 0.00011 0.00011 0.08584 42 3S -0.01960 0.00000 0.00011 0.00011 0.03942 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 -0.00921 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 0.18921 42 3S 0.13062 0.15097 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 -0.00921 0.00011 0.00011 -0.00000 48 3S -0.00921 -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 0.07820 47 2S 0.08584 0.18921 48 3S 0.03942 0.13062 0.15097 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 1.12986 2 2S 0.85665 3 2PX 0.16926 4 2PY 0.16926 5 2PZ 0.16926 6 3S 0.60503 7 3PX 0.34174 8 3PY 0.34174 9 3PZ 0.34174 10 4S 0.29386 11 4PX 0.18555 12 4PY 0.18555 13 4PZ 0.18555 14 5S 0.03167 15 5PX 0.06101 16 5PY 0.06101 17 5PZ 0.06101 18 6D 0 0.00000 19 6D+1 0.00599 20 6D-1 0.00599 21 6D+2 0.00000 22 6D-2 0.00599 23 7D 0 0.00000 24 7D+1 -0.00005 25 7D-1 -0.00005 26 7D+2 0.00000 27 7D-2 -0.00005 28 2 H 1S 0.26394 29 2S 0.56061 30 3S 0.36151 31 4PX 0.00401 32 4PY 0.00401 33 4PZ 0.00401 34 3 H 1S 0.26394 35 2S 0.56061 36 3S 0.36151 37 4PX 0.00401 38 4PY 0.00401 39 4PZ 0.00401 40 4 H 1S 0.26394 41 2S 0.56061 42 3S 0.36151 43 4PX 0.00401 44 4PY 0.00401 45 4PZ 0.00401 46 5 H 1S 0.26394 47 2S 0.56061 48 3S 0.36151 49 4PX 0.00401 50 4PY 0.00401 51 4PZ 0.00401 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.614603 0.398251 0.398251 0.398251 0.398251 2 H 0.398251 0.931205 -0.043786 -0.043786 -0.043786 3 H 0.398251 -0.043786 0.931205 -0.043786 -0.043786 4 H 0.398251 -0.043786 -0.043786 0.931205 -0.043786 5 H 0.398251 -0.043786 -0.043786 -0.043786 0.931205 Mulliken charges: 1 1 B -0.207606 2 H -0.198098 3 H -0.198098 4 H -0.198098 5 H -0.198098 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 57.5661 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= -16.0078 YY= -16.0078 ZZ= -16.0078 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= -1.8894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.1205 YYYY= -48.1205 ZZZZ= -48.1205 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -16.6769 XXZZ= -16.6769 YYZZ= -16.6769 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.012657434319D+01 E-N=-8.472326263655D+01 KE= 2.705125243483D+01 Symmetry A KE= 2.325533023546D+01 Symmetry B1 KE= 1.265307399792D+00 Symmetry B2 KE= 1.265307399792D+00 Symmetry B3 KE= 1.265307399792D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.438823 10.847924 2 (A1)--O -0.258911 0.779741 3 (T2)--O -0.065850 0.632654 4 (T2)--O -0.065850 0.632654 5 (T2)--O -0.065850 0.632654 6 (A1)--V 0.168167 0.145918 7 (T2)--V 0.184536 0.138486 8 (T2)--V 0.184536 0.138486 9 (T2)--V 0.184536 0.138486 10 (T2)--V 0.331572 0.418665 11 (T2)--V 0.331572 0.418665 12 (T2)--V 0.331572 0.418665 13 (A1)--V 0.387371 0.632277 14 (T2)--V 0.533676 0.714200 15 (T2)--V 0.533676 0.714200 16 (T2)--V 0.533676 0.714200 17 (E)--V 0.612901 0.698415 18 (E)--V 0.612901 0.698415 19 (T2)--V 0.686461 1.228813 20 (T2)--V 0.686461 1.228813 21 (T2)--V 0.686461 1.228813 22 (A1)--V 0.707926 0.903499 23 (A1)--V 0.862595 2.154501 24 (T2)--V 0.990891 1.216375 25 (T2)--V 0.990891 1.216375 26 (T2)--V 0.990891 1.216375 27 (T1)--V 1.637507 1.972440 28 (T1)--V 1.637507 1.972440 29 (T1)--V 1.637507 1.972440 30 (T2)--V 1.801928 2.369282 31 (T2)--V 1.801928 2.369282 32 (T2)--V 1.801928 2.369282 33 (E)--V 2.061449 2.495930 34 (E)--V 2.061449 2.495930 35 (T2)--V 2.086368 3.274337 36 (T2)--V 2.086368 3.274337 37 (T2)--V 2.086368 3.274337 38 (T2)--V 2.351274 3.669424 39 (T2)--V 2.351274 3.669424 40 (T2)--V 2.351274 3.669424 41 (A1)--V 2.370466 3.549818 42 (E)--V 2.608447 3.265189 43 (E)--V 2.608447 3.265189 44 (T2)--V 2.889591 4.201254 45 (T2)--V 2.889591 4.201254 46 (T2)--V 2.889591 4.201254 47 (A1)--V 3.105033 4.337917 48 (T2)--V 3.433350 4.114211 49 (T2)--V 3.433350 4.114211 50 (T2)--V 3.433350 4.114211 51 (A1)--V 14.872232 37.324607 Total kinetic energy from orbitals= 2.705125243483D+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) borohydride Storage needed: 8127 in NPA, 10609 in NBO ( 104857425 available) GSVD: LWork= 17 too small for GESVD, short by 4845 words or 4845 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99956 -6.35106 2 B 1 S Val( 2S) 0.88212 0.24713 3 B 1 S Ryd( 4S) 0.00000 0.73999 4 B 1 S Ryd( 3S) 0.00000 0.29751 5 B 1 S Ryd( 5S) 0.00000 14.43866 6 B 1 px Val( 2p) 0.93680 0.25753 7 B 1 px Ryd( 4p) 0.00000 0.88729 8 B 1 px Ryd( 3p) 0.00000 0.61940 9 B 1 px Ryd( 5p) 0.00000 1.58596 10 B 1 py Val( 2p) 0.93680 0.25753 11 B 1 py Ryd( 4p) 0.00000 0.88729 12 B 1 py Ryd( 3p) 0.00000 0.61940 13 B 1 py Ryd( 5p) 0.00000 1.58596 14 B 1 pz Val( 2p) 0.93680 0.25753 15 B 1 pz Ryd( 4p) 0.00000 0.88729 16 B 1 pz Ryd( 3p) 0.00000 0.61940 17 B 1 pz Ryd( 5p) 0.00000 1.58596 18 B 1 dxy Ryd( 4d) 0.00068 2.79456 19 B 1 dxy Ryd( 3d) 0.00000 1.08367 20 B 1 dxz Ryd( 4d) 0.00068 2.79456 21 B 1 dxz Ryd( 3d) 0.00000 1.08367 22 B 1 dyz Ryd( 4d) 0.00068 2.79456 23 B 1 dyz Ryd( 3d) 0.00000 1.08367 24 B 1 dx2y2 Ryd( 4d) 0.00000 2.40460 25 B 1 dx2y2 Ryd( 3d) 0.00000 0.80383 26 B 1 dz2 Ryd( 4d) 0.00000 2.40460 27 B 1 dz2 Ryd( 3d) 0.00000 0.80383 28 H 2 S Val( 1S) 1.07526 0.19416 29 H 2 S Ryd( 2S) 0.00056 0.60132 30 H 2 S Ryd( 3S) 0.00003 2.56775 31 H 2 px Ryd( 2p) 0.00021 2.16653 32 H 2 py Ryd( 2p) 0.00021 2.16653 33 H 2 pz Ryd( 2p) 0.00021 2.16653 34 H 3 S Val( 1S) 1.07526 0.19416 35 H 3 S Ryd( 2S) 0.00056 0.60132 36 H 3 S Ryd( 3S) 0.00003 2.56775 37 H 3 px Ryd( 2p) 0.00021 2.16653 38 H 3 py Ryd( 2p) 0.00021 2.16653 39 H 3 pz Ryd( 2p) 0.00021 2.16653 40 H 4 S Val( 1S) 1.07526 0.19416 41 H 4 S Ryd( 2S) 0.00056 0.60132 42 H 4 S Ryd( 3S) 0.00003 2.56775 43 H 4 px Ryd( 2p) 0.00021 2.16653 44 H 4 py Ryd( 2p) 0.00021 2.16653 45 H 4 pz Ryd( 2p) 0.00021 2.16653 46 H 5 S Val( 1S) 1.07526 0.19416 47 H 5 S Ryd( 2S) 0.00056 0.60132 48 H 5 S Ryd( 3S) 0.00003 2.56775 49 H 5 px Ryd( 2p) 0.00021 2.16653 50 H 5 py Ryd( 2p) 0.00021 2.16653 51 H 5 pz Ryd( 2p) 0.00021 2.16653 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 -0.69413 1.99956 3.69252 0.00205 5.69413 H 2 -0.07647 0.00000 1.07526 0.00121 1.07647 H 3 -0.07647 0.00000 1.07526 0.00121 1.07647 H 4 -0.07647 0.00000 1.07526 0.00121 1.07647 H 5 -0.07647 0.00000 1.07526 0.00121 1.07647 ======================================================================= * 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 9.99581 0.00419 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99956 ( 99.978% of 2) Valence Lewis 7.99625 ( 99.953% of 8) ================== ============================ Total Lewis 9.99581 ( 99.958% of 10) ----------------------------------------------------- Valence non-Lewis 0.00114 ( 0.011% of 10) Rydberg non-Lewis 0.00305 ( 0.031% of 10) ================== ============================ Total non-Lewis 0.00419 ( 0.042% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99906) 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. (1.99906) 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. (1.99906) 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. (1.99906) 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( 97.33%)p 0.03( 2.67%) -0.0029 0.9866 0.0026 -0.0943 -0.0943 -0.0943 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( 90.73%)p 0.10( 9.27%) 32. (0.00000) RY*( 5) H 2 s( 11.97%)p 7.35( 88.03%) 33. (0.00058) RY*( 1) H 3 s( 97.33%)p 0.03( 2.67%) -0.0029 0.9866 0.0026 0.0943 0.0943 -0.0943 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( 90.73%)p 0.10( 9.27%) 37. (0.00000) RY*( 5) H 3 s( 11.97%)p 7.35( 88.03%) 38. (0.00058) RY*( 1) H 4 s( 97.33%)p 0.03( 2.67%) -0.0029 0.9866 0.0026 0.0943 -0.0943 0.0943 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( 90.73%)p 0.10( 9.27%) 42. (0.00000) RY*( 5) H 4 s( 11.97%)p 7.35( 88.03%) 43. (0.00058) RY*( 1) H 5 s( 97.33%)p 0.03( 2.67%) -0.0029 0.9866 0.0026 -0.0943 0.0943 0.0943 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( 90.73%)p 0.10( 9.27%) 47. (0.00000) RY*( 5) H 5 s( 11.97%)p 7.35( 88.03%) 48. (0.00028) 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. (0.00028) 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. (0.00028) 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. (0.00028) 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 1.99906 -0.13518 2. BD ( 1) B 1 - H 3 1.99906 -0.13518 3. BD ( 1) B 1 - H 4 1.99906 -0.13518 4. BD ( 1) B 1 - H 5 1.99906 -0.13518 5. CR ( 1) B 1 1.99956 -6.35082 6. RY*( 1) B 1 0.00000 0.73999 7. RY*( 2) B 1 0.00000 0.29751 8. RY*( 3) B 1 0.00000 14.43866 9. RY*( 4) B 1 0.00000 0.88729 10. RY*( 5) B 1 0.00000 0.61940 11. RY*( 6) B 1 0.00000 1.58596 12. RY*( 7) B 1 0.00000 0.88729 13. RY*( 8) B 1 0.00000 0.61940 14. RY*( 9) B 1 0.00000 1.58596 15. RY*( 10) B 1 0.00000 0.88729 16. RY*( 11) B 1 0.00000 0.61940 17. RY*( 12) B 1 0.00000 1.58596 18. RY*( 13) B 1 0.00000 2.79219 19. RY*( 14) B 1 0.00000 1.08367 20. RY*( 15) B 1 0.00000 2.79219 21. RY*( 16) B 1 0.00000 1.08367 22. RY*( 17) B 1 0.00000 2.79219 23. RY*( 18) B 1 0.00000 1.08367 24. RY*( 19) B 1 0.00000 2.40460 25. RY*( 20) B 1 0.00000 0.80383 26. RY*( 21) B 1 0.00000 2.40460 27. RY*( 22) B 1 0.00000 0.80383 28. RY*( 1) H 2 0.00058 0.68909 29. RY*( 2) H 2 0.00008 1.90113 30. RY*( 3) H 2 0.00008 1.90113 31. RY*( 4) H 2 0.00003 2.31806 32. RY*( 5) H 2 0.00000 2.85887 33. RY*( 1) H 3 0.00058 0.68909 34. RY*( 2) H 3 0.00008 1.90113 35. RY*( 3) H 3 0.00008 1.90113 36. RY*( 4) H 3 0.00003 2.31806 37. RY*( 5) H 3 0.00000 2.85887 38. RY*( 1) H 4 0.00058 0.68909 39. RY*( 2) H 4 0.00008 1.90113 40. RY*( 3) H 4 0.00008 1.90113 41. RY*( 4) H 4 0.00003 2.31806 42. RY*( 5) H 4 0.00000 2.85887 43. RY*( 1) H 5 0.00058 0.68909 44. RY*( 2) H 5 0.00008 1.90113 45. RY*( 3) H 5 0.00008 1.90113 46. RY*( 4) H 5 0.00003 2.31806 47. RY*( 5) H 5 0.00000 2.85887 48. BD*( 1) B 1 - H 2 0.00028 0.58636 49. BD*( 1) B 1 - H 3 0.00028 0.58636 50. BD*( 1) B 1 - H 4 0.00028 0.58636 51. BD*( 1) B 1 - H 5 0.00028 0.58636 ------------------------------- Total Lewis 9.99581 ( 99.9581%) Valence non-Lewis 0.00114 ( 0.0114%) Rydberg non-Lewis 0.00305 ( 0.0305%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\B1H4(1-)\ESSELMAN\26-Jan- 2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\H4B(-1) borohydride\\-1,1\B\H,1,1.237127682\H,1,1.237127682,2,109.47122063\H,1 ,1.237127682,2,109.47122063,3,120.,0\H,1,1.237127682,2,109.47122063,3, -120.,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-27.2765506\RMSD=1.115 e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(B1),4C3(H1) ]\\@ The archive entry for this job was punched. THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 0 minutes 2.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 26 12:21:12 2025.