Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33230/Gau-1480372.inp" -scrdir="/scratch/webmo-1704971/33230/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1480373. 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 18-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=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; -- Be -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Be Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Be Framework group OH[O(Be)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- 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 0.1682800000D+04 0.2285740532D-02 0.2517150000D+03 0.1759380410D-01 0.5741160000D+02 0.8633152009D-01 0.1651710000D+02 0.2818350656D+00 0.4853640000D+01 0.6405941491D+00 0.6268630000D+00 0.1444670336D+00 SP 3 1.00 0.000000000000 0.8309380000D+01 0.1086210323D+00 0.3613440323D-01 0.1740750000D+01 0.9273012759D+00 0.2169580194D+00 0.4858160000D+00 -0.2971690884D-02 0.8418390753D+00 SP 1 1.00 0.000000000000 0.1636130000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.5672850000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2070000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5100000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1275000000D+00 0.1000000000D+01 **** There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 42 primitive gaussians, 29 cartesian basis functions 2 alpha electrons 2 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+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= 27 RedAO= T EigKep= 5.01D-02 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 ExpMin= 2.07D-02 ExpMax= 1.68D+03 ExpMxC= 2.52D+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 (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=939650. 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) = -14.6713142678 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -4.08290 -0.23221 Alpha virt. eigenvalues -- -0.05254 -0.05254 -0.05254 0.01538 0.03860 Alpha virt. eigenvalues -- 0.03860 0.03860 0.22462 0.22462 0.22462 Alpha virt. eigenvalues -- 0.23974 0.25136 0.25136 0.25136 0.25136 Alpha virt. eigenvalues -- 0.25136 0.95745 0.95745 0.95745 1.33626 Alpha virt. eigenvalues -- 1.33626 1.33626 1.33626 1.33626 7.57402 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- -4.08290 -0.23221 -0.05254 -0.05254 -0.05254 1 1 Be 1S 0.59414 -0.12410 0.00000 0.00000 0.00000 2 2S 0.44335 -0.18455 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.22992 0.00000 4 2PY 0.00000 0.00000 0.22992 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.22992 6 3S 0.01540 0.61668 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.36132 0.00000 8 3PY 0.00000 0.00000 0.36132 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.36132 10 4S -0.01143 0.45873 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.44105 0.00000 12 4PY 0.00000 0.00000 0.44105 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.44105 14 5S 0.00421 0.02954 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.20753 0.00000 16 5PY 0.00000 0.00000 0.20753 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.20753 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 23 7D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 6 7 8 9 10 (A1G)--V (T1U)--V (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- 0.01538 0.03860 0.03860 0.03860 0.22462 1 1 Be 1S 0.04562 0.00000 0.00000 0.00000 0.00000 2 2S 0.06643 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.15899 0.00000 0.00000 4 2PY 0.00000 -0.15899 0.00000 0.00000 -0.25049 5 2PZ 0.00000 0.00000 0.00000 -0.15899 0.00000 6 3S -0.18065 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.14929 0.00000 0.00000 8 3PY 0.00000 -0.14929 0.00000 0.00000 -1.13358 9 3PZ 0.00000 0.00000 0.00000 -0.14929 0.00000 10 4S -1.07595 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.72058 0.00000 0.00000 12 4PY 0.00000 -0.72058 0.00000 0.00000 1.95425 13 4PZ 0.00000 0.00000 0.00000 -0.72058 0.00000 14 5S 1.67798 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 1.32698 0.00000 0.00000 16 5PY 0.00000 1.32698 0.00000 0.00000 -0.93647 17 5PZ 0.00000 0.00000 0.00000 1.32698 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 0.00000 20 6D-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 23 7D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (A1G)--V (T2G)--V (T2G)--V Eigenvalues -- 0.22462 0.22462 0.23974 0.25136 0.25136 1 1 Be 1S 0.00000 0.00000 0.11828 0.00000 0.00000 2 2S 0.00000 0.00000 0.23028 0.00000 0.00000 3 2PX 0.00000 -0.25049 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.25049 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -2.19185 0.00000 0.00000 7 3PX 0.00000 -1.13358 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -1.13358 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 3.16592 0.00000 0.00000 11 4PX 0.00000 1.95425 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 1.95425 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -1.42978 0.00000 0.00000 15 5PX 0.00000 -0.93647 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.93647 0.00000 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 -0.00521 0.00000 20 6D-1 0.00000 0.00000 0.00000 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 0.00000 -0.00521 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 1.00238 0.00000 25 7D-1 0.00000 0.00000 0.00000 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 0.00000 1.00238 16 17 18 19 20 (T2G)--V (EG)--V (EG)--V (T1U)--V (T1U)--V Eigenvalues -- 0.25136 0.25136 0.25136 0.95745 0.95745 1 1 Be 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 -1.38861 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -1.38861 0.00000 6 3S 0.00000 -0.00000 -0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.82980 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 1.82980 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -1.18367 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -1.18367 0.00000 14 5S 0.00000 -0.00000 -0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.41887 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.41887 0.00000 18 6D 0 0.00000 0.00350 -0.00386 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00521 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.00386 -0.00350 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 -0.67263 0.74319 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 1.00238 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.74319 0.67263 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V (T2G)--V (T2G)--V (T2G)--V (EG)--V Eigenvalues -- 0.95745 1.33626 1.33626 1.33626 1.33626 1 1 Be 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 -1.38861 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 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 0.00000 0.00000 8 3PY 1.82980 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -1.18367 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00000 -0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.41887 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 1.07957 19 6D+1 0.00000 0.00000 0.00000 1.12487 0.00000 20 6D-1 0.00000 1.12487 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.31602 22 6D-2 0.00000 0.00000 1.12487 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 -0.48994 24 7D+1 0.00000 0.00000 0.00000 -0.51050 0.00000 25 7D-1 0.00000 -0.51050 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 -0.14342 27 7D-2 0.00000 0.00000 -0.51050 0.00000 0.00000 26 27 (EG)--V (A1G)--V Eigenvalues -- 1.33626 7.57402 1 1 Be 1S 0.00000 -1.77541 2 2S -0.00000 1.96228 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 0.00000 6 3S 0.00000 -0.61405 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 0.00000 10 4S 0.00000 0.53592 11 4PX 0.00000 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 14 5S -0.00000 -0.20134 15 5PX 0.00000 0.00000 16 5PY 0.00000 0.00000 17 5PZ 0.00000 0.00000 18 6D 0 -0.31602 -0.00000 19 6D+1 0.00000 0.00000 20 6D-1 0.00000 0.00000 21 6D+2 1.07957 -0.00000 22 6D-2 0.00000 0.00000 23 7D 0 0.14342 -0.00000 24 7D+1 0.00000 0.00000 25 7D-1 0.00000 0.00000 26 7D+2 -0.48994 0.00000 27 7D-2 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Be 1S 0.73681 2 2S 0.57263 0.46124 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.13477 -0.21396 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 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.12745 -0.17945 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00233 -0.00717 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 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 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 23 7D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 6 7 8 9 10 6 3S 0.76107 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S 0.56543 0.00000 0.00000 0.00000 0.42113 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.03656 0.00000 0.00000 0.00000 0.02700 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 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 0.00000 0.00000 20 6D-1 -0.00000 0.00000 0.00000 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 0.00000 -0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 11 12 13 14 15 11 4PX 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00178 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 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 -0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 -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 -0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 16 17 18 19 20 16 5PY 0.00000 17 5PZ 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.00000 -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 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.00000 -0.00000 0.00000 24 7D+1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 25 7D-1 0.00000 0.00000 0.00000 -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 -0.00000 0.00000 21 22 23 24 25 21 6D+2 0.00000 22 6D-2 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 24 7D+1 0.00000 -0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 -0.00000 -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 0.00000 -0.00000 26 27 26 7D+2 0.00000 27 7D-2 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Be 1S 0.73681 2 2S 0.48161 0.46124 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03623 -0.08609 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 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.01723 -0.03545 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00015 -0.00068 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 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 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 -0.00000 -0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 6 7 8 9 10 6 3S 0.76107 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S 0.46238 0.00000 0.00000 0.00000 0.42113 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.01835 0.00000 0.00000 0.00000 0.02249 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 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 0.00000 -0.00000 20 6D-1 -0.00000 0.00000 0.00000 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 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 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 0.00000 -0.00000 11 12 13 14 15 11 4PX 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00178 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 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 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 -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 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 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 -0.00000 0.00000 16 17 18 19 20 16 5PY 0.00000 17 5PZ 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 -0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.00000 -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 0.00000 -0.00000 23 7D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 -0.00000 -0.00000 0.00000 25 7D-1 0.00000 0.00000 -0.00000 -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 -0.00000 -0.00000 21 22 23 24 25 21 6D+2 0.00000 22 6D-2 -0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 24 7D+1 -0.00000 -0.00000 -0.00000 0.00000 25 7D-1 -0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 26 27 26 7D+2 0.00000 27 7D-2 -0.00000 0.00000 Gross orbital populations: 1 1 1 Be 1S 1.16481 2 2S 0.82063 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.00000 6 3S 1.11947 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.00000 10 4S 0.85332 11 4PX 0.00000 12 4PY 0.00000 13 4PZ 0.00000 14 5S 0.04178 15 5PX 0.00000 16 5PY 0.00000 17 5PZ 0.00000 18 6D 0 0.00000 19 6D+1 0.00000 20 6D-1 0.00000 21 6D+2 0.00000 22 6D-2 0.00000 23 7D 0 0.00000 24 7D+1 0.00000 25 7D-1 0.00000 26 7D+2 0.00000 27 7D-2 0.00000 Condensed to atoms (all electrons): 1 1 Be 4.000000 Mulliken charges: 1 1 Be 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Be 0.000000 Electronic spatial extent (au): = 16.8086 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= -7.5360 YY= -7.5360 ZZ= -7.5360 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.3312 YYYY= -19.3312 ZZZZ= -19.3312 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -6.4437 XXZZ= -6.4437 YYZZ= -6.4437 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-3.367614791584D+01 KE= 1.458470037704D+01 Symmetry AG KE= 1.458470037704D+01 Symmetry B1G KE= 2.360326254436D-62 Symmetry B2G KE= 2.709841669739D-62 Symmetry B3G KE= 2.484029105785D-62 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 0.000000000000D+00 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -4.082897 6.730603 2 (A1G)--O -0.232208 0.561748 3 (T1U)--V -0.052544 0.311423 4 (T1U)--V -0.052544 0.311423 5 (T1U)--V -0.052544 0.311423 6 (A1G)--V 0.015378 0.130097 7 (T1U)--V 0.038599 0.158990 8 (T1U)--V 0.038599 0.158990 9 (T1U)--V 0.038599 0.158990 10 (T1U)--V 0.224618 0.569157 11 (T1U)--V 0.224618 0.569157 12 (T1U)--V 0.224618 0.569157 13 (A1G)--V 0.239741 0.836838 14 (T2G)--V 0.251358 0.445006 15 (T2G)--V 0.251358 0.445006 16 (T2G)--V 0.251358 0.445006 17 (EG)--V 0.251358 0.445006 18 (EG)--V 0.251358 0.445006 19 (T1U)--V 0.957453 2.168600 20 (T1U)--V 0.957453 2.168600 21 (T1U)--V 0.957453 2.168600 22 (T2G)--V 1.336261 1.999400 23 (T2G)--V 1.336261 1.999400 24 (T2G)--V 1.336261 1.999400 25 (EG)--V 1.336261 1.999400 26 (EG)--V 1.336261 1.999400 27 (A1G)--V 7.574018 20.810687 Total kinetic energy from orbitals= 1.458470037704D+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: Be Storage needed: 2415 in NPA, 3917 in NBO ( 104857591 available) GSVD: LWork= -721 too small for GESVD, short by 3396 words or 3396 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Be 1 S Cor( 1S) 2.00000 -3.88159 2 Be 1 S Val( 2S) 2.00000 -0.43351 3 Be 1 S Ryd( 5S) 0.00000 4.74970 4 Be 1 S Ryd( 4S) 0.00000 2.24238 5 Be 1 S Ryd( 3S) 0.00000 0.83706 6 Be 1 px Ryd( 5p) 0.00000 0.58051 7 Be 1 px Ryd( 2p) 0.00000 0.03001 8 Be 1 px Ryd( 3p) 0.00000 0.14423 9 Be 1 px Ryd( 4p) 0.00000 0.41337 10 Be 1 py Ryd( 5p) 0.00000 0.58051 11 Be 1 py Ryd( 2p) 0.00000 0.03001 12 Be 1 py Ryd( 3p) 0.00000 0.14423 13 Be 1 py Ryd( 4p) 0.00000 0.41337 14 Be 1 pz Ryd( 5p) 0.00000 0.58051 15 Be 1 pz Ryd( 2p) 0.00000 0.03001 16 Be 1 pz Ryd( 3p) 0.00000 0.14423 17 Be 1 pz Ryd( 4p) 0.00000 0.41337 18 Be 1 dxy Ryd( 3d) 0.00000 0.25621 19 Be 1 dxy Ryd( 4d) 0.00000 1.33141 20 Be 1 dxz Ryd( 3d) 0.00000 0.25621 21 Be 1 dxz Ryd( 4d) 0.00000 1.33141 22 Be 1 dyz Ryd( 3d) 0.00000 0.25621 23 Be 1 dyz Ryd( 4d) 0.00000 1.33141 24 Be 1 dx2y2 Ryd( 3d) 0.00000 0.25621 25 Be 1 dx2y2 Ryd( 4d) 0.00000 1.33141 26 Be 1 dz2 Ryd( 3d) 0.00000 0.25621 27 Be 1 dz2 Ryd( 4d) 0.00000 1.33141 WARNING: Population inversion found on atom Be 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Be 1 0.00000 2.00000 2.00000 0.00000 4.00000 ======================================================================= * Total * 0.00000 2.00000 2.00000 0.00000 4.00000 Natural Population -------------------------------------------------------- Core 2.00000 (100.0000% of 2) Valence 2.00000 (100.0000% of 2) Natural Minimal Basis 4.00000 (100.0000% of 4) Natural Rydberg Basis 0.00000 ( 0.0000% of 4) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Be 1 [core]2S( 2.00) 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 4.00000 0.00000 1 0 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 4.00000 (100.000% of 4) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 4) Rydberg non-Lewis 0.00000 ( 0.000% of 4) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 4) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1)Be 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) LP ( 1)Be 1 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.00000) RY*( 1)Be 1 s(100.00%) 4. (0.00000) RY*( 2)Be 1 s(100.00%) 5. (0.00000) RY*( 3)Be 1 s(100.00%) 6. (0.00000) RY*( 4)Be 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 5)Be 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 6)Be 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 7)Be 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 8)Be 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 9)Be 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*(10)Be 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*(11)Be 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*(12)Be 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(13)Be 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(14)Be 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(15)Be 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(16)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(17)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(18)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(19)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(20)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(21)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(22)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(23)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(24)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(25)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 (Be) 1. CR ( 1)Be 1 2.00000 -3.88159 2. LP ( 1)Be 1 2.00000 -0.43351 3. RY*( 1)Be 1 0.00000 4.74970 4. RY*( 2)Be 1 0.00000 2.24238 5. RY*( 3)Be 1 0.00000 0.83706 6. RY*( 4)Be 1 0.00000 0.58051 7. RY*( 5)Be 1 0.00000 0.03001 8. RY*( 6)Be 1 0.00000 0.14423 9. RY*( 7)Be 1 0.00000 0.41337 10. RY*( 8)Be 1 0.00000 0.58051 11. RY*( 9)Be 1 0.00000 0.03001 12. RY*( 10)Be 1 0.00000 0.14423 13. RY*( 11)Be 1 0.00000 0.41337 14. RY*( 12)Be 1 0.00000 0.58051 15. RY*( 13)Be 1 0.00000 0.03001 16. RY*( 14)Be 1 0.00000 0.14423 17. RY*( 15)Be 1 0.00000 0.41337 18. RY*( 16)Be 1 0.00000 0.25621 19. RY*( 17)Be 1 0.00000 1.33141 20. RY*( 18)Be 1 0.00000 0.25621 21. RY*( 19)Be 1 0.00000 1.33141 22. RY*( 20)Be 1 0.00000 0.25621 23. RY*( 21)Be 1 0.00000 1.33141 24. RY*( 22)Be 1 0.00000 0.25621 25. RY*( 23)Be 1 0.00000 1.33141 26. RY*( 24)Be 1 0.00000 0.25621 27. RY*( 25)Be 1 0.00000 1.33141 ------------------------------- Total Lewis 4.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 4.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\Be1\BESSELMAN\18-Mar-2023 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\Be\\0,1\Be\\Version=ES64L-G16RevC.01\State=1-A1G\HF=-14.6713143\ RMSD=1.437e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(B e1)]\\@ The archive entry for this job was punched. Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 0 minutes 1.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 14:01:16 2023.