Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33239/Gau-1480827.inp" -scrdir="/scratch/webmo-1704971/33239/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1480828. 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). 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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; -- Ne -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ne Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Ne Framework group OH[O(Ne)] 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 10 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 0.1399570000D+05 0.1832760156D-02 0.2117100000D+04 0.1388270118D-01 0.4904250000D+03 0.6806870579D-01 0.1438330000D+03 0.2313280197D+00 0.4192650000D+02 0.5858900499D+00 0.6156840000D+01 0.3058830260D+00 SP 3 1.00 0.000000000000 0.6912110000D+02 0.1191490559D+00 0.3565740367D-01 0.1583500000D+02 0.9173754306D+00 0.2394770247D+00 0.4673260000D+01 -0.4058391905D-02 0.8184610843D+00 SP 1 1.00 0.000000000000 0.1457560000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3970570000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1300000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4608000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1152000000D+01 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 5 alpha electrons 5 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= 7.82D-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= 1.30D-01 ExpMax= 1.40D+04 ExpMxC= 2.12D+03 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) (T1U) (T1U) (T1U) Virtual (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -128.960400790 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) Virtual (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 -- -30.97187 -1.46152 -0.57669 -0.57669 -0.57669 Alpha virt. eigenvalues -- 0.14565 0.23310 0.23310 0.23310 1.49380 Alpha virt. eigenvalues -- 1.49380 1.49380 1.85175 2.57203 2.57203 Alpha virt. eigenvalues -- 2.57203 2.57203 2.57203 7.64782 7.64782 Alpha virt. eigenvalues -- 7.64782 11.78579 11.78579 11.78579 11.78579 Alpha virt. eigenvalues -- 11.78579 84.71395 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -30.97187 -1.46152 -0.57669 -0.57669 -0.57669 1 1 Ne 1S 0.54457 -0.13110 0.00000 0.00000 0.00000 2 2S 0.47447 -0.21446 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.33663 0.00000 4 2PY 0.00000 0.00000 0.33663 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33663 6 3S 0.01055 0.65581 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.47500 0.00000 8 3PY 0.00000 0.00000 0.47500 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.47500 10 4S -0.00445 0.47469 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.38494 0.00000 12 4PY 0.00000 0.00000 0.38494 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.38494 14 5S 0.00167 -0.00482 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.05801 0.00000 16 5PY 0.00000 0.00000 0.05801 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.05801 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 -- 0.14565 0.23310 0.23310 0.23310 1.49380 1 1 Ne 1S 0.03846 0.00000 0.00000 0.00000 0.00000 2 2S 0.06246 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.12703 0.00000 4 2PY 0.00000 0.00000 -0.12703 0.00000 0.00000 5 2PZ 0.00000 -0.12703 0.00000 0.00000 -0.26818 6 3S -0.16453 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.12973 0.00000 8 3PY 0.00000 0.00000 -0.12973 0.00000 0.00000 9 3PZ 0.00000 -0.12973 0.00000 0.00000 -0.76869 10 4S -0.89383 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.43242 0.00000 12 4PY 0.00000 0.00000 -0.43242 0.00000 0.00000 13 4PZ 0.00000 -0.43242 0.00000 0.00000 1.61619 14 5S 1.54200 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 1.21875 0.00000 16 5PY 0.00000 0.00000 1.21875 0.00000 0.00000 17 5PZ 0.00000 1.21875 0.00000 0.00000 -0.79870 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 -- 1.49380 1.49380 1.85175 2.57203 2.57203 1 1 Ne 1S 0.00000 0.00000 0.12187 0.00000 0.00000 2 2S 0.00000 0.00000 0.23977 0.00000 0.00000 3 2PX -0.26818 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.26818 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -1.73063 0.00000 0.00000 7 3PX -0.76869 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.76869 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 2.44092 0.00000 0.00000 11 4PX 1.61619 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 1.61619 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -1.11642 0.00000 0.00000 15 5PX -0.79870 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 -0.79870 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 0.00927 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 0.00927 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 0.99572 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 0.99572 0.00000 16 17 18 19 20 (T2G)--V (EG)--V (EG)--V (T1U)--V (T1U)--V Eigenvalues -- 2.57203 2.57203 2.57203 7.64782 7.64782 1 1 Ne 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 -1.24744 4 2PY 0.00000 0.00000 -0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00000 -1.24744 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00000 0.00000 1.48204 8 3PY 0.00000 0.00000 -0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.00000 1.48204 0.00000 10 4S 0.00000 -0.00000 -0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00000 0.00000 -0.81914 12 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.00000 -0.81914 0.00000 14 5S 0.00000 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 -0.00000 0.00000 0.30303 16 5PY 0.00000 0.00000 -0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 -0.00000 0.30303 0.00000 18 6D 0 0.00000 0.00563 0.00737 0.00000 0.00000 19 6D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 20 6D-1 0.00927 0.00000 -0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00737 -0.00563 0.00000 0.00000 22 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 23 7D 0 0.00000 0.60447 0.79125 0.00000 0.00000 24 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 25 7D-1 0.99572 0.00000 -0.00000 0.00000 0.00000 26 7D+2 0.00000 0.79125 -0.60447 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 -- 7.64782 11.78579 11.78579 11.78579 11.78579 1 1 Ne 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 -1.24744 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 1.48204 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 -0.81914 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 0.30303 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 -0.23507 19 6D+1 0.00000 0.00000 0.00000 1.12485 0.00000 20 6D-1 0.00000 0.00000 1.12485 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 1.10001 22 6D-2 0.00000 1.12485 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.10937 24 7D+1 0.00000 0.00000 0.00000 -0.52336 0.00000 25 7D-1 0.00000 0.00000 -0.52336 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 -0.51181 27 7D-2 0.00000 -0.52336 0.00000 0.00000 0.00000 26 27 (EG)--V (A1G)--V Eigenvalues -- 11.78579 84.71395 1 1 Ne 1S -0.00000 -2.37225 2 2S -0.00000 2.43097 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 0.00000 6 3S 0.00000 -0.17215 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 0.00000 10 4S -0.00000 0.17656 11 4PX 0.00000 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 14 5S 0.00000 -0.07220 15 5PX 0.00000 0.00000 16 5PY 0.00000 0.00000 17 5PZ 0.00000 0.00000 18 6D 0 1.10001 0.00000 19 6D+1 0.00000 0.00000 20 6D-1 0.00000 0.00000 21 6D+2 0.23507 0.00000 22 6D-2 0.00000 0.00000 23 7D 0 -0.51181 -0.00000 24 7D+1 0.00000 0.00000 25 7D-1 0.00000 0.00000 26 7D+2 -0.10937 -0.00000 27 7D-2 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Ne 1S 0.62748 2 2S 0.57300 0.54223 3 2PX 0.00000 0.00000 0.22664 4 2PY 0.00000 0.00000 -0.00000 0.22664 5 2PZ 0.00000 0.00000 -0.00000 0.00000 0.22664 6 3S -0.16046 -0.27127 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31980 -0.00000 -0.00000 8 3PY 0.00000 0.00000 -0.00000 0.31980 0.00000 9 3PZ 0.00000 0.00000 -0.00000 0.00000 0.31980 10 4S -0.12931 -0.20782 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.25916 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.25916 -0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00000 0.25916 14 5S 0.00308 0.00365 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.03906 -0.00000 -0.00000 16 5PY 0.00000 0.00000 -0.00000 0.03906 0.00000 17 5PZ 0.00000 0.00000 -0.00000 0.00000 0.03906 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 0.86039 7 3PX 0.00000 0.45125 8 3PY 0.00000 -0.00000 0.45125 9 3PZ 0.00000 -0.00000 0.00000 0.45125 10 4S 0.62252 0.00000 0.00000 0.00000 0.45070 11 4PX 0.00000 0.36569 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.36569 -0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.00000 0.36569 0.00000 14 5S -0.00629 0.00000 0.00000 0.00000 -0.00459 15 5PX 0.00000 0.05511 -0.00000 -0.00000 0.00000 16 5PY 0.00000 -0.00000 0.05511 0.00000 0.00000 17 5PZ 0.00000 -0.00000 0.00000 0.05511 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 0.29635 12 4PY 0.00000 0.29635 13 4PZ 0.00000 -0.00000 0.29635 14 5S 0.00000 0.00000 0.00000 0.00005 15 5PX 0.04466 -0.00000 -0.00000 0.00000 0.00673 16 5PY -0.00000 0.04466 0.00000 0.00000 -0.00000 17 5PZ -0.00000 0.00000 0.04466 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 0.00673 17 5PZ 0.00000 0.00673 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 Ne 1S 0.62748 2 2S 0.52263 0.54223 3 2PX 0.00000 0.00000 0.22664 4 2PY 0.00000 0.00000 0.00000 0.22664 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.22664 6 3S -0.05832 -0.10711 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.19319 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19319 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.19319 10 4S -0.02059 -0.03386 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.04826 -0.00000 -0.00000 12 4PY 0.00000 0.00000 0.00000 0.04826 0.00000 13 4PZ 0.00000 0.00000 -0.00000 -0.00000 0.04826 14 5S 0.00022 0.00026 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00205 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00205 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00205 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 0.86039 7 3PX 0.00000 0.45125 8 3PY 0.00000 0.00000 0.45125 9 3PZ 0.00000 0.00000 0.00000 0.45125 10 4S 0.46257 0.00000 0.00000 0.00000 0.45070 11 4PX 0.00000 0.22292 -0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00000 0.22292 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.22292 0.00000 14 5S -0.00255 0.00000 0.00000 0.00000 -0.00368 15 5PX 0.00000 0.01227 0.00000 -0.00000 0.00000 16 5PY 0.00000 0.00000 0.01227 0.00000 0.00000 17 5PZ 0.00000 -0.00000 0.00000 0.01227 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 0.29635 12 4PY -0.00000 0.29635 13 4PZ 0.00000 -0.00000 0.29635 14 5S 0.00000 0.00000 0.00000 0.00005 15 5PX 0.03082 0.00000 0.00000 0.00000 0.00673 16 5PY 0.00000 0.03082 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.03082 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 0.00673 17 5PZ 0.00000 0.00673 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 Ne 1S 1.07142 2 2S 0.92415 3 2PX 0.47014 4 2PY 0.47014 5 2PZ 0.47014 6 3S 1.15497 7 3PX 0.87963 8 3PY 0.87963 9 3PZ 0.87963 10 4S 0.85515 11 4PX 0.59836 12 4PY 0.59836 13 4PZ 0.59836 14 5S -0.00569 15 5PX 0.05187 16 5PY 0.05187 17 5PZ 0.05187 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 Ne 10.000000 Mulliken charges: 1 1 Ne 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ne 0.000000 Electronic spatial extent (au): = 9.7279 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= -4.3615 YY= -4.3615 ZZ= -4.3615 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= -2.2735 YYYY= -2.2735 ZZZZ= -2.2735 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -0.7578 XXZZ= -0.7578 YYZZ= -0.7578 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-3.110300228609D+02 KE= 1.286596430908D+02 Symmetry AG KE= 1.028560011968D+02 Symmetry B1G KE= 7.499859809100D-61 Symmetry B2G KE= 6.459225993283D-61 Symmetry B3G KE= 9.381439673893D-61 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 8.601213964690D+00 Symmetry B2U KE= 8.601213964690D+00 Symmetry B3U KE= 8.601213964690D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -30.971874 46.218038 2 (A1G)--O -1.461516 5.209963 3 (T1U)--O -0.576690 4.300607 4 (T1U)--O -0.576690 4.300607 5 (T1U)--O -0.576690 4.300607 6 (A1G)--V 0.145648 0.786291 7 (T1U)--V 0.233105 0.831144 8 (T1U)--V 0.233105 0.831144 9 (T1U)--V 0.233105 0.831144 10 (T1U)--V 1.493799 4.135780 11 (T1U)--V 1.493799 4.135780 12 (T1U)--V 1.493799 4.135780 13 (A1G)--V 1.851751 6.804364 14 (T2G)--V 2.572027 4.053493 15 (T2G)--V 2.572027 4.053493 16 (T2G)--V 2.572027 4.053493 17 (EG)--V 2.572027 4.053493 18 (EG)--V 2.572027 4.053493 19 (T1U)--V 7.647822 18.764217 20 (T1U)--V 7.647822 18.764217 21 (T1U)--V 7.647822 18.764217 22 (T2G)--V 11.785786 18.032432 23 (T2G)--V 11.785786 18.032432 24 (T2G)--V 11.785786 18.032432 25 (EG)--V 11.785786 18.032432 26 (EG)--V 11.785786 18.032432 27 (A1G)--V 84.713953 207.625347 Total kinetic energy from orbitals= 1.286596430908D+02 ******************************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: Ne Storage needed: 2415 in NPA, 3917 in NBO ( 104857591 available) GSVD: LWork= -415 too small for GESVD, short by 2505 words or 2505 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ne 1 S Cor( 1S) 2.00000 -30.00053 2 Ne 1 S Val( 2S) 2.00000 -2.43286 3 Ne 1 S Ryd( 5S) 0.00000 84.11889 4 Ne 1 S Ryd( 4S) 0.00000 1.65561 5 Ne 1 S Ryd( 3S) 0.00000 0.93685 6 Ne 1 px Val( 2p) 2.00000 -0.57669 7 Ne 1 px Ryd( 4p) 0.00000 1.50277 8 Ne 1 px Ryd( 3p) 0.00000 1.47996 9 Ne 1 px Ryd( 5p) 0.00000 6.39200 10 Ne 1 py Val( 2p) 2.00000 -0.57669 11 Ne 1 py Ryd( 4p) 0.00000 1.50277 12 Ne 1 py Ryd( 3p) 0.00000 1.47996 13 Ne 1 py Ryd( 5p) 0.00000 6.39200 14 Ne 1 pz Val( 2p) 2.00000 -0.57669 15 Ne 1 pz Ryd( 4p) 0.00000 1.50277 16 Ne 1 pz Ryd( 3p) 0.00000 1.47996 17 Ne 1 pz Ryd( 5p) 0.00000 6.39200 18 Ne 1 dxy Ryd( 3d) 0.00000 2.72731 19 Ne 1 dxy Ryd( 4d) 0.00000 11.63051 20 Ne 1 dxz Ryd( 3d) 0.00000 2.72731 21 Ne 1 dxz Ryd( 4d) 0.00000 11.63051 22 Ne 1 dyz Ryd( 3d) 0.00000 2.72731 23 Ne 1 dyz Ryd( 4d) 0.00000 11.63051 24 Ne 1 dx2y2 Ryd( 3d) 0.00000 2.72731 25 Ne 1 dx2y2 Ryd( 4d) 0.00000 11.63051 26 Ne 1 dz2 Ryd( 3d) 0.00000 2.72731 27 Ne 1 dz2 Ryd( 4d) 0.00000 11.63051 WARNING: Population inversion found on atom Ne 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ne 1 0.00000 2.00000 8.00000 0.00000 10.00000 ======================================================================= * Total * 0.00000 2.00000 8.00000 0.00000 10.00000 Natural Population -------------------------------------------------------- Core 2.00000 (100.0000% of 2) Valence 8.00000 (100.0000% of 8) Natural Minimal Basis 10.00000 (100.0000% of 10) Natural Rydberg Basis 0.00000 ( 0.0000% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ne 1 [core]2S( 2.00)2p( 6.00) 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 10.00000 0.00000 1 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 8.00000 (100.000% of 8) ================== ============================ Total Lewis 10.00000 (100.000% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00000 ( 0.000% of 10) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1)Ne 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)Ne 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. (2.00000) LP ( 2)Ne 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 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 4. (2.00000) LP ( 3)Ne 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5. (2.00000) LP ( 4)Ne 1 s( 0.00%)p 1.00(100.00%) 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 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 6. (0.00000) RY*( 1)Ne 1 s(100.00%) 7. (0.00000) RY*( 2)Ne 1 s(100.00%) 8. (0.00000) RY*( 3)Ne 1 s(100.00%) 9. (0.00000) RY*( 4)Ne 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5)Ne 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6)Ne 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7)Ne 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8)Ne 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9)Ne 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10)Ne 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11)Ne 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12)Ne 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13)Ne 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14)Ne 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15)Ne 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(16)Ne 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17)Ne 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(18)Ne 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19)Ne 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(20)Ne 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21)Ne 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(22)Ne 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 ======================================================================================== 3. LP ( 2)Ne 1 -- -- 90.0 0.0 -- -- -- -- 4. LP ( 3)Ne 1 -- -- 90.0 90.0 -- -- -- -- 5. LP ( 4)Ne 1 -- -- 0.0 0.0 -- -- -- -- 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 (Ne) 1. CR ( 1)Ne 1 2.00000 -30.00053 2. LP ( 1)Ne 1 2.00000 -2.43286 3. LP ( 2)Ne 1 2.00000 -0.57669 4. LP ( 3)Ne 1 2.00000 -0.57669 5. LP ( 4)Ne 1 2.00000 -0.57669 6. RY*( 1)Ne 1 0.00000 84.11889 7. RY*( 2)Ne 1 0.00000 1.65561 8. RY*( 3)Ne 1 0.00000 0.93685 9. RY*( 4)Ne 1 0.00000 1.50277 10. RY*( 5)Ne 1 0.00000 1.47996 11. RY*( 6)Ne 1 0.00000 6.39200 12. RY*( 7)Ne 1 0.00000 1.50277 13. RY*( 8)Ne 1 0.00000 1.47996 14. RY*( 9)Ne 1 0.00000 6.39200 15. RY*( 10)Ne 1 0.00000 1.50277 16. RY*( 11)Ne 1 0.00000 1.47996 17. RY*( 12)Ne 1 0.00000 6.39200 18. RY*( 13)Ne 1 0.00000 2.72731 19. RY*( 14)Ne 1 0.00000 11.63051 20. RY*( 15)Ne 1 0.00000 2.72731 21. RY*( 16)Ne 1 0.00000 11.63051 22. RY*( 17)Ne 1 0.00000 2.72731 23. RY*( 18)Ne 1 0.00000 11.63051 24. RY*( 19)Ne 1 0.00000 2.72731 25. RY*( 20)Ne 1 0.00000 11.63051 26. RY*( 21)Ne 1 0.00000 2.72731 27. RY*( 22)Ne 1 0.00000 11.63051 ------------------------------- Total Lewis 10.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 10.00000 (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)\Ne1\BESSELMAN\18-Mar-2023 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\Ne\\0,1\Ne\\Version=ES64L-G16RevC.01\State=1-A1G\HF=-128.9604008 \RMSD=4.160e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O( Ne1)]\\@ The archive entry for this job was punched. AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 14:05:50 2023.