Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33240/Gau-1480901.inp" -scrdir="/scratch/webmo-1704971/33240/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1480902. 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; -- Na -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Na Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Na(2) Framework group OH[O(Na)] 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 11 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 0.3616640000D+05 0.1032000455D-02 0.5372580000D+04 0.8071003557D-02 0.1213210000D+04 0.4212901857D-01 0.3396230000D+03 0.1697890748D+00 0.1095530000D+03 0.5146212268D+00 0.3877730000D+02 0.3798171674D+00 S 3 1.00 0.000000000000 0.3877730000D+02 0.3747618096D+00 0.1457590000D+02 0.5757687076D+00 0.5269930000D+01 0.1129329426D+00 S 1 1.00 0.000000000000 0.1827770000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.6199480000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.5724000000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2404800000D-01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.7600000000D-02 0.1000000000D+01 0.1000000000D+01 P 4 1.00 0.000000000000 0.1446450000D+03 0.1148500160D-01 0.3390740000D+02 0.8238301148D-01 0.1062850000D+02 0.3196580445D+00 0.3823890000D+01 0.7012950977D+00 P 2 1.00 0.000000000000 0.1444290000D+01 0.6385061213D+00 0.5526210000D+00 0.4253650808D+00 P 1 1.00 0.000000000000 0.1887200000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.4650100000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1628500000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D-01 0.1000000000D+01 **** There are 13 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 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 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 6 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 56 primitive gaussians, 37 cartesian basis functions 6 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= 35 RedAO= T EigKep= 4.01D-02 NBF= 11 2 2 2 0 6 6 6 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 2 2 0 6 6 6 ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.21D+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: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (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) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (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) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 2-A1G. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1069146. 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(UB3LYP) = -162.286778305 A.U. after 8 cycles NFock= 8 Conv=0.35D-09 -V/T= 2.0028 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (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) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (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) (T1U) (T1U) (T1U) (A1G) The electronic state is 2-A1G. Alpha occ. eigenvalues -- -38.45774 -2.21558 -1.15171 -1.15171 -1.15171 Alpha occ. eigenvalues -- -0.12801 Alpha virt. eigenvalues -- -0.02100 -0.02100 -0.02100 0.00118 0.01332 Alpha virt. eigenvalues -- 0.01332 0.01332 0.07469 0.07469 0.07469 Alpha virt. eigenvalues -- 0.08016 0.14997 0.14997 0.14997 0.14997 Alpha virt. eigenvalues -- 0.14997 0.41938 0.41938 0.41938 0.85055 Alpha virt. eigenvalues -- 0.85055 0.85055 0.85055 0.85055 1.98665 Alpha virt. eigenvalues -- 4.42809 4.42809 4.42809 96.17682 Beta occ. eigenvalues -- -38.45588 -2.21212 -1.14937 -1.14937 -1.14937 Beta virt. eigenvalues -- -0.06221 -0.00087 -0.00087 -0.00087 0.00846 Beta virt. eigenvalues -- 0.02246 0.02246 0.02246 0.08824 0.08824 Beta virt. eigenvalues -- 0.08824 0.09455 0.18199 0.18199 0.18199 Beta virt. eigenvalues -- 0.18199 0.18199 0.43432 0.43432 0.43432 Beta virt. eigenvalues -- 0.85798 0.85798 0.85798 0.85798 0.85798 Beta virt. eigenvalues -- 1.99534 4.43131 4.43131 4.43131 96.17951 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -38.45774 -2.21558 -1.15171 -1.15171 -1.15171 1 1 Na 1S 0.37847 -0.09668 0.00000 0.00000 0.00000 2 2S 0.68539 -0.27575 0.00000 0.00000 0.00000 3 3S 0.00569 0.64861 0.00000 0.00000 0.00000 4 4S -0.00326 0.46147 0.00000 0.00000 0.00000 5 5S 0.00130 0.04684 0.00000 0.00000 0.00000 6 6S -0.00105 -0.03406 0.00000 0.00000 0.00000 7 7S 0.00031 0.00955 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00000 -0.00268 0.00000 9 7PY 0.00000 0.00000 -0.00268 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00268 11 8PX 0.00000 0.00000 0.00000 0.47406 0.00000 12 8PY 0.00000 0.00000 0.47406 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.47406 14 9PX 0.00000 0.00000 0.00000 0.63348 0.00000 15 9PY 0.00000 0.00000 0.63348 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.63348 17 10PX 0.00000 0.00000 0.00000 0.06655 0.00000 18 10PY 0.00000 0.00000 0.06655 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.06655 20 11PX 0.00000 0.00000 0.00000 -0.00784 0.00000 21 11PY 0.00000 0.00000 -0.00784 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00784 23 12PX 0.00000 0.00000 0.00000 0.00596 0.00000 24 12PY 0.00000 0.00000 0.00596 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.00596 26 13D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V Eigenvalues -- -0.12801 -0.02100 -0.02100 -0.02100 0.00118 1 1 Na 1S 0.01745 0.00000 0.00000 0.00000 -0.00578 2 2S 0.05156 0.00000 0.00000 0.00000 -0.01717 3 3S -0.14948 0.00000 0.00000 0.00000 0.05120 4 4S -0.19274 0.00000 0.00000 0.00000 0.06354 5 5S 0.75533 0.00000 0.00000 0.00000 -0.23866 6 6S 0.30274 0.00000 0.00000 0.00000 -0.78591 7 7S 0.03294 0.00000 0.00000 0.00000 1.49410 8 7PX 0.00000 0.21754 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 0.21754 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.21754 0.00000 11 8PX 0.00000 -0.05282 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 -0.05282 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 -0.05282 0.00000 14 9PX 0.00000 -0.07701 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 -0.07701 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 -0.07701 0.00000 17 10PX 0.00000 0.07035 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 0.07035 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.07035 0.00000 20 11PX 0.00000 0.51799 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 0.51799 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.51799 0.00000 23 12PX 0.00000 0.36668 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 0.36668 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.36668 0.00000 26 13D 0 0.00000 0.00000 0.00000 0.00000 -0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- 0.01332 0.01332 0.01332 0.07469 0.07469 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 1.63441 0.00000 -1.39398 9 7PY 0.00000 1.63441 0.00000 0.00000 0.00000 10 7PZ 1.63441 0.00000 0.00000 -1.39398 0.00000 11 8PX 0.00000 0.00000 0.03067 0.00000 0.06300 12 8PY 0.00000 0.03067 0.00000 0.00000 0.00000 13 8PZ 0.03067 0.00000 0.00000 0.06300 0.00000 14 9PX 0.00000 0.00000 0.04692 0.00000 0.08569 15 9PY 0.00000 0.04692 0.00000 0.00000 0.00000 16 9PZ 0.04692 0.00000 0.00000 0.08569 0.00000 17 10PX 0.00000 0.00000 -0.06083 0.00000 -0.04074 18 10PY 0.00000 -0.06083 0.00000 0.00000 0.00000 19 10PZ -0.06083 0.00000 0.00000 -0.04074 0.00000 20 11PX 0.00000 0.00000 -0.20526 0.00000 -1.53796 21 11PY 0.00000 -0.20526 0.00000 0.00000 0.00000 22 11PZ -0.20526 0.00000 0.00000 -1.53796 0.00000 23 12PX 0.00000 0.00000 -1.06674 0.00000 2.60417 24 12PY 0.00000 -1.06674 0.00000 0.00000 0.00000 25 12PZ -1.06674 0.00000 0.00000 2.60417 0.00000 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T1U)--V (A1G)--V (T2G)--V (T2G)--V (T2G)--V Eigenvalues -- 0.07469 0.08016 0.14997 0.14997 0.14997 1 1 Na 1S 0.00000 -0.01531 0.00000 0.00000 0.00000 2 2S 0.00000 -0.04463 0.00000 0.00000 0.00000 3 3S 0.00000 0.12188 0.00000 0.00000 0.00000 4 4S 0.00000 0.22839 0.00000 0.00000 0.00000 5 5S 0.00000 -2.59491 0.00000 0.00000 0.00000 6 6S 0.00000 3.51261 0.00000 0.00000 0.00000 7 7S 0.00000 -1.34878 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PY -1.39398 0.00000 0.00000 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PY 0.06300 0.00000 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PY 0.08569 0.00000 0.00000 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PY -0.04074 0.00000 0.00000 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PY -1.53796 0.00000 0.00000 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 12PY 2.60417 0.00000 0.00000 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00124 0.00000 28 13D-1 0.00000 0.00000 0.00124 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00124 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 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13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 11PY 0.00014 22 11PZ 0.00000 0.00014 23 12PX -0.00000 -0.00000 0.00008 24 12PY -0.00008 -0.00000 0.00000 0.00008 25 12PZ 0.00000 -0.00008 0.00000 0.00000 0.00008 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 13D 0 0.00000 27 13D+1 -0.00000 0.00000 28 13D-1 -0.00000 0.00000 0.00000 29 13D+2 0.00000 -0.00000 -0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 31 14D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 33 14D-1 0.00000 -0.00000 -0.00000 0.00000 0.00000 34 14D+2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 35 14D-2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 31 32 33 34 35 31 14D 0 0.00000 32 14D+1 -0.00000 0.00000 33 14D-1 -0.00000 0.00000 0.00000 34 14D+2 -0.00000 -0.00000 -0.00000 0.00000 35 14D-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Na 1S 0.69964 0.35007 0.34958 0.00049 2 2S 1.28225 0.64074 0.64150 -0.00076 3 3S 1.15849 0.58655 0.57194 0.01461 4 4S 0.83629 0.40928 0.42701 -0.01774 5 5S 0.73264 0.71711 0.01553 0.70157 6 6S 0.26820 0.27454 -0.00634 0.28088 7 7S 0.02249 0.02172 0.00078 0.02094 8 7PX -0.00009 -0.00004 -0.00005 0.00000 9 7PY -0.00009 -0.00004 -0.00005 0.00000 10 7PZ -0.00009 -0.00004 -0.00005 0.00000 11 8PX 0.77772 0.38875 0.38897 -0.00023 12 8PY 0.77772 0.38875 0.38897 -0.00023 13 8PZ 0.77772 0.38875 0.38897 -0.00023 14 9PX 1.16724 0.58338 0.58385 -0.00047 15 9PY 1.16724 0.58338 0.58385 -0.00047 16 9PZ 1.16724 0.58338 0.58385 -0.00047 17 10PX 0.05675 0.02867 0.02808 0.00058 18 10PY 0.05675 0.02867 0.02808 0.00058 19 10PZ 0.05675 0.02867 0.02808 0.00058 20 11PX -0.00212 -0.00099 -0.00113 0.00013 21 11PY -0.00212 -0.00099 -0.00113 0.00013 22 11PZ -0.00212 -0.00099 -0.00113 0.00013 23 12PX 0.00050 0.00024 0.00026 -0.00002 24 12PY 0.00050 0.00024 0.00026 -0.00002 25 12PZ 0.00050 0.00024 0.00026 -0.00002 26 13D 0 0.00000 0.00000 0.00000 -0.00000 27 13D+1 0.00000 0.00000 0.00000 -0.00000 28 13D-1 0.00000 0.00000 0.00000 -0.00000 29 13D+2 0.00000 0.00000 0.00000 -0.00000 30 13D-2 0.00000 0.00000 0.00000 -0.00000 31 14D 0 0.00000 0.00000 -0.00000 0.00000 32 14D+1 0.00000 0.00000 -0.00000 0.00000 33 14D-1 0.00000 0.00000 -0.00000 0.00000 34 14D+2 0.00000 0.00000 -0.00000 0.00000 35 14D-2 0.00000 0.00000 -0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Na 11.000000 Atomic-Atomic Spin Densities. 1 1 Na 1.000000 Mulliken charges and spin densities: 1 2 1 Na 0.000000 1.000000 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Na 0.000000 1.000000 Electronic spatial extent (au): = 25.4657 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= -11.4174 YY= -11.4174 ZZ= -11.4174 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= -49.1164 YYYY= -49.1164 ZZZZ= -49.1164 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -16.3721 XXZZ= -16.3721 YYZZ= -16.3721 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-3.897057089262D+02 KE= 1.618285299028D+02 Symmetry AG KE= 1.262258495680D+02 Symmetry B1G KE= 2.791720329470D-61 Symmetry B2G KE= 2.310979766799D-61 Symmetry B3G KE= 2.792640397132D-61 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.186756011159D+01 Symmetry B2U KE= 1.186756011159D+01 Symmetry B3U KE= 1.186756011159D+01 Symmetry AG SP= 1.000000000000D+00 Symmetry B1G SP=-5.645489857085D-62 Symmetry B2G SP=-4.737373780562D-62 Symmetry B3G SP=-4.330926834500D-62 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 2.944648730776D-15 Symmetry B2U SP= 2.756943369926D-15 Symmetry B3U SP= 2.905474092240D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -38.457737 56.237610 2 (A1G)--O -2.215582 6.704634 3 (T1U)--O -1.151709 5.931609 4 (T1U)--O -1.151709 5.931609 5 (T1U)--O -1.151709 5.931609 6 (A1G)--O -0.128013 0.350320 7 (T1U)--V -0.021002 0.141130 8 (T1U)--V -0.021002 0.141130 9 (T1U)--V -0.021002 0.141130 10 (A1G)--V 0.001176 0.059481 11 (T1U)--V 0.013316 0.065823 12 (T1U)--V 0.013316 0.065823 13 (T1U)--V 0.013316 0.065823 14 (T1U)--V 0.074689 0.245240 15 (T1U)--V 0.074689 0.245240 16 (T1U)--V 0.074689 0.245240 17 (A1G)--V 0.080156 0.374145 18 (T2G)--V 0.149971 0.306460 19 (T2G)--V 0.149971 0.306460 20 (T2G)--V 0.149971 0.306460 21 (EG)--V 0.149971 0.306460 22 (EG)--V 0.149971 0.306460 23 (T1U)--V 0.419384 1.527095 24 (T1U)--V 0.419384 1.527095 25 (T1U)--V 0.419384 1.527095 26 (T2G)--V 0.850546 1.371074 27 (T2G)--V 0.850546 1.371074 28 (T2G)--V 0.850546 1.371074 29 (EG)--V 0.850546 1.371074 30 (EG)--V 0.850546 1.371074 31 (A1G)--V 1.986652 8.580991 32 (T1U)--V 4.428087 15.126349 33 (T1U)--V 4.428087 15.126349 34 (T1U)--V 4.428087 15.126349 35 (A1G)--V 96.176821 246.406230 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -38.455880 56.234982 2 (A1G)--O -2.212124 6.698303 3 (T1U)--O -1.149367 5.935951 4 (T1U)--O -1.149367 5.935951 5 (T1U)--O -1.149367 5.935951 6 (A1G)--V -0.062213 0.322972 7 (T1U)--V -0.000869 0.066326 8 (T1U)--V -0.000869 0.066326 9 (T1U)--V -0.000869 0.066326 10 (A1G)--V 0.008457 0.075042 11 (T1U)--V 0.022460 0.095345 12 (T1U)--V 0.022460 0.095345 13 (T1U)--V 0.022460 0.095345 14 (T1U)--V 0.088243 0.302194 15 (T1U)--V 0.088243 0.302194 16 (T1U)--V 0.088243 0.302194 17 (A1G)--V 0.094554 0.389989 18 (T2G)--V 0.181990 0.308787 19 (T2G)--V 0.181990 0.308787 20 (T2G)--V 0.181990 0.308787 21 (EG)--V 0.181990 0.308787 22 (EG)--V 0.181990 0.308787 23 (T1U)--V 0.434324 1.513898 24 (T1U)--V 0.434324 1.513898 25 (T1U)--V 0.434324 1.513898 26 (T2G)--V 0.857980 1.368746 27 (T2G)--V 0.857980 1.368746 28 (T2G)--V 0.857980 1.368746 29 (EG)--V 0.857980 1.368746 30 (EG)--V 0.857980 1.368746 31 (A1G)--V 1.995341 8.583629 32 (T1U)--V 4.431312 15.123531 33 (T1U)--V 4.431312 15.123531 34 (T1U)--V 4.431312 15.123531 35 (A1G)--V 96.179511 246.408492 Total kinetic energy from orbitals= 1.618285299028D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Na(23) 0.79296 938.09920 334.73712 312.91621 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: Na Storage needed: 4025 in NPA, 6477 in NBO ( 104857591 available) GSVD: LWork= -689 too small for GESVD, short by 4256 words or 4256 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Na 1 S Cor( 1S) 2.00000 2 Na 1 S Cor( 2S) 2.00000 3 Na 1 S Val( 3S) 1.00000 4 Na 1 S Ryd( 4S) 0.00000 5 Na 1 S Ryd( 6S) 0.00000 6 Na 1 S Ryd( 5S) 0.00000 7 Na 1 S Ryd( 7S) 0.00000 8 Na 1 px Cor( 2p) 2.00000 9 Na 1 px Ryd( 3p) 0.00000 10 Na 1 px Ryd( 7p) 0.00000 11 Na 1 px Ryd( 5p) 0.00000 12 Na 1 px Ryd( 4p) 0.00000 13 Na 1 px Ryd( 6p) 0.00000 14 Na 1 py Cor( 2p) 2.00000 15 Na 1 py Ryd( 3p) 0.00000 16 Na 1 py Ryd( 5p) 0.00000 17 Na 1 py Ryd( 4p) 0.00000 18 Na 1 py Ryd( 6p) 0.00000 19 Na 1 py Ryd( 7p) 0.00000 20 Na 1 pz Cor( 2p) 2.00000 21 Na 1 pz Ryd( 3p) 0.00000 22 Na 1 pz Ryd( 5p) 0.00000 23 Na 1 pz Ryd( 6p) 0.00000 24 Na 1 pz Ryd( 4p) 0.00000 25 Na 1 pz Ryd( 7p) 0.00000 26 Na 1 dxy Ryd( 4d) 0.00000 27 Na 1 dxy Ryd( 3d) 0.00000 28 Na 1 dxz Ryd( 3d) 0.00000 29 Na 1 dxz Ryd( 4d) 0.00000 30 Na 1 dyz Ryd( 4d) 0.00000 31 Na 1 dyz Ryd( 3d) 0.00000 32 Na 1 dx2y2 Ryd( 4d) 0.00000 33 Na 1 dx2y2 Ryd( 3d) 0.00000 34 Na 1 dz2 Ryd( 4d) 0.00000 35 Na 1 dz2 Ryd( 3d) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Na 1 -0.00000 10.00000 1.00000 0.00000 11.00000 ======================================================================= * Total * -0.00000 10.00000 1.00000 0.00000 11.00000 Natural Population -------------------------------------------------------- Core 10.00000 (100.0000% of 10) Valence 1.00000 (100.0000% of 1) Natural Minimal Basis 11.00000 (100.0000% of 11) Natural Rydberg Basis 0.00000 ( 0.0000% of 11) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Na 1 [core]3S( 1.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Na 1 S Cor( 1S) 1.00000 -38.45050 2 Na 1 S Val( 2S) 1.00000 -2.22282 3 Na 1 S Cor( 3S) 1.00000 -0.12801 4 Na 1 S Ryd( 6S) 0.00000 1.76908 5 Na 1 S Ryd( 4S) 0.00000 0.47235 6 Na 1 S Ryd( 7S) 0.00000 95.50550 7 Na 1 S Ryd( 5S) 0.00000 0.49788 8 Na 1 px Cor( 2p) 1.00000 -1.15171 9 Na 1 px Ryd( 4p) 0.00000 0.09571 10 Na 1 px Ryd( 3p) 0.00000 0.01017 11 Na 1 px Ryd( 5p) 0.00000 0.11913 12 Na 1 px Ryd( 6p) 0.00000 0.53522 13 Na 1 px Ryd( 7p) 0.00000 4.15425 14 Na 1 py Cor( 2p) 1.00000 -1.15171 15 Na 1 py Ryd( 4p) 0.00000 0.09571 16 Na 1 py Ryd( 3p) 0.00000 0.01017 17 Na 1 py Ryd( 5p) 0.00000 0.11913 18 Na 1 py Ryd( 6p) 0.00000 0.53522 19 Na 1 py Ryd( 7p) 0.00000 4.15425 20 Na 1 pz Cor( 2p) 1.00000 -1.15171 21 Na 1 pz Ryd( 4p) 0.00000 0.09571 22 Na 1 pz Ryd( 3p) 0.00000 0.01017 23 Na 1 pz Ryd( 5p) 0.00000 0.11913 24 Na 1 pz Ryd( 6p) 0.00000 0.53522 25 Na 1 pz Ryd( 7p) 0.00000 4.15425 26 Na 1 dxy Ryd( 3d) 0.00000 0.18726 27 Na 1 dxy Ryd( 4d) 0.00000 0.81325 28 Na 1 dxz Ryd( 3d) 0.00000 0.18726 29 Na 1 dxz Ryd( 4d) 0.00000 0.81325 30 Na 1 dyz Ryd( 3d) 0.00000 0.18726 31 Na 1 dyz Ryd( 4d) 0.00000 0.81325 32 Na 1 dx2y2 Ryd( 3d) 0.00000 0.18726 33 Na 1 dx2y2 Ryd( 4d) 0.00000 0.81325 34 Na 1 dz2 Ryd( 3d) 0.00000 0.18726 35 Na 1 dz2 Ryd( 4d) 0.00000 0.81325 WARNING: Population inversion found on atom Na 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Na 1 -0.50000 5.00000 1.00000 0.00000 6.00000 ======================================================================= * Total * -0.50000 5.00000 1.00000 0.00000 6.00000 Natural Population -------------------------------------------------------- Core 5.00000 (100.0000% of 5) Valence 1.00000 (100.0000% of 1) Natural Minimal Basis 6.00000 (100.0000% of 6) Natural Rydberg Basis 0.00000 ( 0.0000% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Na 1 [core] NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 6.00000 0.00000 5 0 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.00000 (100.000% of 5) Valence Lewis 1.00000 (100.000% of 1) ================== ============================ Total Lewis 6.00000 (100.000% of 6) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 6) Rydberg non-Lewis 0.00000 ( 0.000% of 6) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 6) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Na 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 2)Na 1 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.00000) CR ( 3)Na 1 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.00000) CR ( 4)Na 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.00000) CR ( 5)Na 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 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 6. (1.00000) LP ( 1)Na 1 s(100.00%) 0.0000 1.0000 0.0000 -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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.00000) RY*( 1)Na 1 s(100.00%) 8. (0.00000) RY*( 2)Na 1 s(100.00%) 9. (0.00000) RY*( 3)Na 1 s(100.00%) 10. (0.00000) RY*( 4)Na 1 s(100.00%) 11. (0.00000) RY*( 5)Na 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 6)Na 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 7)Na 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 8)Na 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 9)Na 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(10)Na 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(11)Na 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(12)Na 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(13)Na 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(14)Na 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(15)Na 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(16)Na 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(17)Na 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(18)Na 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(19)Na 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(20)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(21)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(22)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(23)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(24)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(25)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(26)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(27)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(28)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(29)Na 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: 0.25 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 (Na) 1. CR ( 1)Na 1 1.00000 -38.45050 2. CR ( 2)Na 1 1.00000 -0.12801 3. CR ( 3)Na 1 1.00000 -1.15171 4. CR ( 4)Na 1 1.00000 -1.15171 5. CR ( 5)Na 1 1.00000 -1.15171 6. LP ( 1)Na 1 1.00000 -2.22282 7. RY*( 1)Na 1 0.00000 1.76908 8. RY*( 2)Na 1 0.00000 0.47235 9. RY*( 3)Na 1 0.00000 95.50550 10. RY*( 4)Na 1 0.00000 0.49788 11. RY*( 5)Na 1 0.00000 0.09571 12. RY*( 6)Na 1 0.00000 0.01017 13. RY*( 7)Na 1 0.00000 0.11913 14. RY*( 8)Na 1 0.00000 0.53522 15. RY*( 9)Na 1 0.00000 4.15425 16. RY*( 10)Na 1 0.00000 0.09571 17. RY*( 11)Na 1 0.00000 0.01017 18. RY*( 12)Na 1 0.00000 0.11913 19. RY*( 13)Na 1 0.00000 0.53522 20. RY*( 14)Na 1 0.00000 4.15425 21. RY*( 15)Na 1 0.00000 0.09571 22. RY*( 16)Na 1 0.00000 0.01017 23. RY*( 17)Na 1 0.00000 0.11913 24. RY*( 18)Na 1 0.00000 0.53522 25. RY*( 19)Na 1 0.00000 4.15425 26. RY*( 20)Na 1 0.00000 0.18726 27. RY*( 21)Na 1 0.00000 0.81325 28. RY*( 22)Na 1 0.00000 0.18726 29. RY*( 23)Na 1 0.00000 0.81325 30. RY*( 24)Na 1 0.00000 0.18726 31. RY*( 25)Na 1 0.00000 0.81325 32. RY*( 26)Na 1 0.00000 0.18726 33. RY*( 27)Na 1 0.00000 0.81325 34. RY*( 28)Na 1 0.00000 0.18726 35. RY*( 29)Na 1 0.00000 0.81325 ------------------------------- Total Lewis 6.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 6.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Na 1 S Cor( 1S) 1.00000 -38.44865 2 Na 1 S Cor( 2S) 1.00000 -2.21936 3 Na 1 S Ryd( 3S) 0.00000 -0.06164 4 Na 1 S Val( 6S) 0.00000 1.77896 5 Na 1 S Ryd( 4S) 0.00000 0.48361 6 Na 1 S Ryd( 7S) 0.00000 95.50825 7 Na 1 S Ryd( 5S) 0.00000 0.50648 8 Na 1 px Cor( 2p) 1.00000 -1.14937 9 Na 1 px Ryd( 4p) 0.00000 0.12341 10 Na 1 px Ryd( 3p) 0.00000 0.01290 11 Na 1 px Ryd( 5p) 0.00000 0.12540 12 Na 1 px Ryd( 6p) 0.00000 0.55684 13 Na 1 px Ryd( 7p) 0.00000 4.15693 14 Na 1 py Cor( 2p) 1.00000 -1.14937 15 Na 1 py Ryd( 4p) 0.00000 0.12341 16 Na 1 py Ryd( 3p) 0.00000 0.01290 17 Na 1 py Ryd( 5p) 0.00000 0.12540 18 Na 1 py Ryd( 6p) 0.00000 0.55684 19 Na 1 py Ryd( 7p) 0.00000 4.15693 20 Na 1 pz Cor( 2p) 1.00000 -1.14937 21 Na 1 pz Ryd( 4p) 0.00000 0.12341 22 Na 1 pz Ryd( 3p) 0.00000 0.01290 23 Na 1 pz Ryd( 5p) 0.00000 0.12540 24 Na 1 pz Ryd( 6p) 0.00000 0.55684 25 Na 1 pz Ryd( 7p) 0.00000 4.15693 26 Na 1 dxy Ryd( 3d) 0.00000 0.22152 27 Na 1 dxy Ryd( 4d) 0.00000 0.81845 28 Na 1 dxz Ryd( 3d) 0.00000 0.22152 29 Na 1 dxz Ryd( 4d) 0.00000 0.81845 30 Na 1 dyz Ryd( 3d) 0.00000 0.22152 31 Na 1 dyz Ryd( 4d) 0.00000 0.81845 32 Na 1 dx2y2 Ryd( 3d) 0.00000 0.22152 33 Na 1 dx2y2 Ryd( 4d) 0.00000 0.81845 34 Na 1 dz2 Ryd( 3d) 0.00000 0.22152 35 Na 1 dz2 Ryd( 4d) 0.00000 0.81845 WARNING: Population inversion found on atom Na 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Na 1 0.50000 5.00000 0.00000 0.00000 5.00000 ======================================================================= * Total * 0.50000 5.00000 0.00000 0.00000 5.00000 Natural Population -------------------------------------------------------- Core 5.00000 (100.0000% of 5) Valence 0.00000 ( 0.0000% of 0) Natural Minimal Basis 5.00000 (100.0000% of 5) Natural Rydberg Basis 0.00000 ( 0.0000% of 5) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Na 1 [core] NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 5.00000 0.00000 5 0 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.00000 (100.000% of 5) ================== ============================ Total Lewis 5.00000 (100.000% of 5) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 5) Rydberg non-Lewis 0.00000 ( 0.000% of 5) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 5) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Na 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 2)Na 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.00000) CR ( 3)Na 1 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.00000) CR ( 4)Na 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.00000) CR ( 5)Na 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 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 6. (0.00000) LP*( 1)Na 1 s(100.00%) 7. (0.00000) RY*( 1)Na 1 s(100.00%) 8. (0.00000) RY*( 2)Na 1 s(100.00%) 9. (0.00000) RY*( 3)Na 1 s(100.00%) 10. (0.00000) RY*( 4)Na 1 s(100.00%) 11. (0.00000) RY*( 5)Na 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 6)Na 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 7)Na 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 8)Na 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 9)Na 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(10)Na 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(11)Na 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(12)Na 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(13)Na 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(14)Na 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(15)Na 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(16)Na 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(17)Na 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(18)Na 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(19)Na 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(20)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(21)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(22)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(23)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(24)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(25)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(26)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(27)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(28)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(29)Na 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: 0.25 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 (Na) 1. CR ( 1)Na 1 1.00000 -38.44865 2. CR ( 2)Na 1 1.00000 -2.21936 3. CR ( 3)Na 1 1.00000 -1.14937 4. CR ( 4)Na 1 1.00000 -1.14937 5. CR ( 5)Na 1 1.00000 -1.14937 6. LP*( 1)Na 1 0.00000 -0.06164 7. RY*( 1)Na 1 0.00000 1.77896 8. RY*( 2)Na 1 0.00000 0.48361 9. RY*( 3)Na 1 0.00000 95.50825 10. RY*( 4)Na 1 0.00000 0.50648 11. RY*( 5)Na 1 0.00000 0.12341 12. RY*( 6)Na 1 0.00000 0.01290 13. RY*( 7)Na 1 0.00000 0.12540 14. RY*( 8)Na 1 0.00000 0.55684 15. RY*( 9)Na 1 0.00000 4.15693 16. RY*( 10)Na 1 0.00000 0.12341 17. RY*( 11)Na 1 0.00000 0.01290 18. RY*( 12)Na 1 0.00000 0.12540 19. RY*( 13)Na 1 0.00000 0.55684 20. RY*( 14)Na 1 0.00000 4.15693 21. RY*( 15)Na 1 0.00000 0.12341 22. RY*( 16)Na 1 0.00000 0.01290 23. RY*( 17)Na 1 0.00000 0.12540 24. RY*( 18)Na 1 0.00000 0.55684 25. RY*( 19)Na 1 0.00000 4.15693 26. RY*( 20)Na 1 0.00000 0.22152 27. RY*( 21)Na 1 0.00000 0.81845 28. RY*( 22)Na 1 0.00000 0.22152 29. RY*( 23)Na 1 0.00000 0.81845 30. RY*( 24)Na 1 0.00000 0.22152 31. RY*( 25)Na 1 0.00000 0.81845 32. RY*( 26)Na 1 0.00000 0.22152 33. RY*( 27)Na 1 0.00000 0.81845 34. RY*( 28)Na 1 0.00000 0.22152 35. RY*( 29)Na 1 0.00000 0.81845 ------------------------------- Total Lewis 5.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 5.00000 (100.0000%) Charge unit 1 0.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-311+G(2d,p)\Na1(2)\BESSELMAN\18-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Na\\0,2\Na\\Version=ES64L-G16RevC.01\State=2-A1G\HF=-162.2867 783\S2=0.750009\S2-1=0.\S2A=0.75\RMSD=3.536e-10\Dipole=0.,0.,0.\Quadru pole=0.,0.,0.,0.,0.,0.\PG=OH [O(Na1)]\\@ The archive entry for this job was punched. A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 14:12:25 2023.