Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33235/Gau-1480626.inp" -scrdir="/scratch/webmo-1704971/33235/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1480627. 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; ----------- N (quartet) ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 4 N Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry N(4) Framework group OH[O(N)] 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 7 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 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+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 5 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= 7.52D-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= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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: Alpha Orbitals: 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) Beta Orbitals: 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 4-A1G. Initial guess = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 Keep R1 and R2 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(UB3LYP) = -54.6007233647 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.5000 = 3.7535 S= 1.5009 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 3.7535, after 3.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) Beta Orbitals: 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 4-A1G. Alpha occ. eigenvalues -- -14.43480 -0.81423 -0.35990 -0.35990 -0.35990 Alpha virt. eigenvalues -- 0.05746 0.10703 0.10703 0.10703 0.72233 Alpha virt. eigenvalues -- 0.72233 0.72233 0.88195 0.95420 0.95420 Alpha virt. eigenvalues -- 0.95420 0.95420 0.95420 3.65783 3.65783 Alpha virt. eigenvalues -- 3.65783 4.59271 4.59271 4.59271 4.59271 Alpha virt. eigenvalues -- 4.59271 35.07916 Beta occ. eigenvalues -- -14.37613 -0.61930 Beta virt. eigenvalues -- -0.11686 -0.11686 -0.11686 0.07486 0.13281 Beta virt. eigenvalues -- 0.13281 0.13281 0.80604 0.80604 0.80604 Beta virt. eigenvalues -- 0.96900 1.04873 1.04873 1.04873 1.04873 Beta virt. eigenvalues -- 1.04873 3.78082 3.78082 3.78082 4.77139 Beta virt. eigenvalues -- 4.77139 4.77139 4.77139 4.77139 35.13945 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -14.43480 -0.81423 -0.35990 -0.35990 -0.35990 1 1 N 1S 0.55624 -0.13382 0.00000 0.00000 0.00000 2 2S 0.46678 -0.21468 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.31723 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.31723 5 2PZ 0.00000 0.00000 0.31723 0.00000 0.00000 6 3S 0.01480 0.64292 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.47360 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.47360 9 3PZ 0.00000 0.00000 0.47360 0.00000 0.00000 10 4S -0.00722 0.48104 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.39362 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.39362 13 4PZ 0.00000 0.00000 0.39362 0.00000 0.00000 14 5S 0.00260 -0.00331 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.04981 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.04981 17 5PZ 0.00000 0.00000 0.04981 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 (A1G)--V (T1U)--V (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- 0.05746 0.10703 0.10703 0.10703 0.72233 1 1 N 1S 0.04148 0.00000 0.00000 0.00000 0.00000 2 2S 0.06621 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.12367 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.12367 -0.25926 5 2PZ 0.00000 -0.12367 0.00000 0.00000 0.00000 6 3S -0.18163 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.13545 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.13545 -0.83952 9 3PZ 0.00000 -0.13545 0.00000 0.00000 0.00000 10 4S -0.85308 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.40362 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.40362 1.65509 13 4PZ 0.00000 -0.40362 0.00000 0.00000 0.00000 14 5S 1.51101 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 1.20054 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 1.20054 -0.79841 17 5PZ 0.00000 1.20054 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 (T1U)--V (T1U)--V (A1G)--V (T2G)--V (T2G)--V Eigenvalues -- 0.72233 0.72233 0.88195 0.95420 0.95420 1 1 N 1S 0.00000 0.00000 0.12426 0.00000 0.00000 2 2S 0.00000 0.00000 0.24804 0.00000 0.00000 3 2PX -0.25926 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.25926 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -1.84058 0.00000 0.00000 7 3PX -0.83952 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.83952 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 2.53185 0.00000 0.00000 11 4PX 1.65509 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 1.65509 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -1.12256 0.00000 0.00000 15 5PX -0.79841 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 -0.79841 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 0.01363 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 0.01363 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 0.99369 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 0.99369 0.00000 16 17 18 19 20 (T2G)--V (EG)--V (EG)--V (T1U)--V (T1U)--V Eigenvalues -- 0.95420 0.95420 0.95420 3.65783 3.65783 1 1 N 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 -1.29092 4 2PY 0.00000 0.00000 0.00000 -1.29092 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 1.56779 8 3PY 0.00000 0.00000 0.00000 1.56779 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 -0.88181 12 4PY 0.00000 0.00000 0.00000 -0.88181 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 0.30781 16 5PY 0.00000 0.00000 0.00000 0.30781 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00214 0.01346 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.01363 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.01346 -0.00214 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.15590 0.98138 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.99369 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.98138 -0.15590 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 -- 3.65783 4.59271 4.59271 4.59271 4.59271 1 1 N 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 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -1.29092 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 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 1.56779 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 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.88181 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 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.30781 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 1.08571 19 6D+1 0.00000 0.00000 1.12480 0.00000 0.00000 20 6D-1 0.00000 1.12480 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.29396 22 6D-2 0.00000 0.00000 0.00000 1.12480 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 -0.50889 24 7D+1 0.00000 0.00000 -0.52721 0.00000 0.00000 25 7D-1 0.00000 -0.52721 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 -0.13779 27 7D-2 0.00000 0.00000 0.00000 -0.52721 0.00000 26 27 (EG)--V (A1G)--V Eigenvalues -- 4.59271 35.07916 1 1 N 1S -0.00000 -2.14456 2 2S -0.00000 2.25384 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 0.00000 6 3S 0.00000 -0.32587 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 0.00000 10 4S 0.00000 0.27815 11 4PX 0.00000 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 14 5S -0.00000 -0.10502 15 5PX 0.00000 0.00000 16 5PY 0.00000 0.00000 17 5PZ 0.00000 0.00000 18 6D 0 -0.29396 0.00000 19 6D+1 0.00000 0.00000 20 6D-1 0.00000 0.00000 21 6D+2 1.08571 -0.00000 22 6D-2 0.00000 0.00000 23 7D 0 0.13779 -0.00000 24 7D+1 0.00000 0.00000 25 7D-1 0.00000 0.00000 26 7D+2 -0.50889 0.00000 27 7D-2 0.00000 0.00000 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- -14.37613 -0.61930 -0.11686 -0.11686 -0.11686 1 1 N 1S 0.55837 -0.12711 0.00000 0.00000 0.00000 2 2S 0.46618 -0.20020 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.26265 4 2PY 0.00000 0.00000 0.00000 0.26265 0.00000 5 2PZ 0.00000 0.00000 0.26265 0.00000 0.00000 6 3S 0.01016 0.57035 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.37814 8 3PY 0.00000 0.00000 0.00000 0.37814 0.00000 9 3PZ 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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 0.73896 7 3PX 0.00000 0.22430 8 3PY 0.00000 -0.00000 0.22430 9 3PZ 0.00000 -0.00000 -0.00000 0.22430 10 4S 0.46653 0.00000 0.00000 0.00000 0.50680 11 4PX 0.00000 0.11977 0.00000 -0.00000 0.00000 12 4PY 0.00000 0.00000 0.11977 0.00000 0.00000 13 4PZ 0.00000 -0.00000 0.00000 0.11977 0.00000 14 5S 0.00678 0.00000 0.00000 0.00000 0.01205 15 5PX 0.00000 0.00551 -0.00000 0.00000 0.00000 16 5PY 0.00000 -0.00000 0.00551 -0.00000 0.00000 17 5PZ 0.00000 0.00000 -0.00000 0.00551 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 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-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: Total Alpha Beta Spin 1 1 N 1S 1.09580 0.54714 0.54867 -0.00153 2 2S 0.89602 0.44837 0.44764 0.00073 3 2PX 0.22090 0.22090 0.00000 0.22090 4 2PY 0.22090 0.22090 0.00000 0.22090 5 2PZ 0.22090 0.22090 0.00000 0.22090 6 3S 1.06365 0.56911 0.49454 0.07457 7 3PX 0.44273 0.44273 0.00000 0.44273 8 3PY 0.44273 0.44273 0.00000 0.44273 9 3PZ 0.44273 0.44273 0.00000 0.44273 10 4S 0.92502 0.43723 0.48779 -0.05056 11 4PX 0.31418 0.31418 0.00000 0.31418 12 4PY 0.31418 0.31418 0.00000 0.31418 13 4PZ 0.31418 0.31418 0.00000 0.31418 14 5S 0.01951 -0.00185 0.02136 -0.02321 15 5PX 0.02219 0.02219 0.00000 0.02219 16 5PY 0.02219 0.02219 0.00000 0.02219 17 5PZ 0.02219 0.02219 0.00000 0.02219 18 6D 0 0.00000 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 21 6D+2 0.00000 0.00000 0.00000 -0.00000 22 6D-2 0.00000 0.00000 0.00000 -0.00000 23 7D 0 0.00000 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 26 7D+2 0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.00000 Condensed to atoms (all electrons): 1 1 N 7.000000 Atomic-Atomic Spin Densities. 1 1 N 3.000000 Mulliken charges and spin densities: 1 2 1 N 0.000000 3.000000 Sum of Mulliken charges = 0.00000 3.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 3.000000 Electronic spatial extent (au): = 12.4631 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= -5.5878 YY= -5.5878 ZZ= -5.5878 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= -5.3547 YYYY= -5.3547 ZZZZ= -5.3547 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1.7849 XXZZ= -1.7849 YYZZ= -1.7849 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-1.284217295275D+02 KE= 5.448360859389D+01 Symmetry AG KE= 4.875671825441D+01 Symmetry B1G KE= 4.188176893387D-61 Symmetry B2G KE= 3.488790516053D-61 Symmetry B3G KE= 4.111664105995D-61 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.908963446493D+00 Symmetry B2U KE= 1.908963446493D+00 Symmetry B3U KE= 1.908963446493D+00 Symmetry AG SP=-5.491369769165D-15 Symmetry B1G SP=-5.472176286843D-62 Symmetry B2G SP=-4.535939910840D-62 Symmetry B3G SP=-5.283334723147D-62 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 1.000000000000D+00 Symmetry B2U SP= 1.000000000000D+00 Symmetry B3U SP= 1.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -14.434805 22.017107 2 (A1G)--O -0.814228 2.443277 3 (T1U)--O -0.359898 1.908963 4 (T1U)--O -0.359898 1.908963 5 (T1U)--O -0.359898 1.908963 6 (A1G)--V 0.057464 0.403114 7 (T1U)--V 0.107029 0.393480 8 (T1U)--V 0.107029 0.393480 9 (T1U)--V 0.107029 0.393480 10 (T1U)--V 0.722333 1.982310 11 (T1U)--V 0.722333 1.982310 12 (T1U)--V 0.722333 1.982310 13 (A1G)--V 0.881952 3.273438 14 (T2G)--V 0.954203 1.610528 15 (T2G)--V 0.954203 1.610528 16 (T2G)--V 0.954203 1.610528 17 (EG)--V 0.954203 1.610528 18 (EG)--V 0.954203 1.610528 19 (T1U)--V 3.657828 8.804353 20 (T1U)--V 3.657828 8.804353 21 (T1U)--V 3.657828 8.804353 22 (T2G)--V 4.592711 7.141403 23 (T2G)--V 4.592711 7.141403 24 (T2G)--V 4.592711 7.141403 25 (EG)--V 4.592711 7.141403 26 (EG)--V 4.592711 7.141403 27 (A1G)--V 35.079164 89.021210 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -14.376128 22.113147 2 (A1G)--O -0.619305 2.183187 3 (T1U)--V -0.116862 1.404305 4 (T1U)--V -0.116862 1.404305 5 (T1U)--V -0.116862 1.404305 6 (A1G)--V 0.074856 0.425847 7 (T1U)--V 0.132812 0.602819 8 (T1U)--V 0.132812 0.602819 9 (T1U)--V 0.132812 0.602819 10 (T1U)--V 0.806041 2.204555 11 (T1U)--V 0.806041 2.204555 12 (T1U)--V 0.806041 2.204555 13 (A1G)--V 0.969000 3.468467 14 (T2G)--V 1.048734 1.596741 15 (T2G)--V 1.048734 1.596741 16 (T2G)--V 1.048734 1.596741 17 (EG)--V 1.048734 1.596741 18 (EG)--V 1.048734 1.596741 19 (T1U)--V 3.780818 8.877427 20 (T1U)--V 3.780818 8.877427 21 (T1U)--V 3.780818 8.877427 22 (T2G)--V 4.771391 7.155190 23 (T2G)--V 4.771391 7.155190 24 (T2G)--V 4.771391 7.155190 25 (EG)--V 4.771391 7.155190 26 (EG)--V 4.771391 7.155190 27 (A1G)--V 35.139454 88.967498 Total kinetic energy from orbitals= 5.448360859389D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.05449 5.86829 2.09395 1.95745 -------------------------------------------------------- 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 N(14) Bbb -0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000 Bcc 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- ******************************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: N (quartet) 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 -------------------------------------------- 1 N 1 S Cor( 1S) 2.00000 2 N 1 S Val( 2S) 1.99824 3 N 1 S Ryd( 3S) 0.00176 4 N 1 S Ryd( 4S) 0.00000 5 N 1 S Ryd( 5S) 0.00000 6 N 1 px Val( 2p) 1.00000 7 N 1 px Ryd( 5p) 0.00000 8 N 1 px Ryd( 4p) 0.00000 9 N 1 px Ryd( 3p) 0.00000 10 N 1 py Val( 2p) 1.00000 11 N 1 py Ryd( 5p) 0.00000 12 N 1 py Ryd( 4p) 0.00000 13 N 1 py Ryd( 3p) 0.00000 14 N 1 pz Val( 2p) 1.00000 15 N 1 pz Ryd( 5p) 0.00000 16 N 1 pz Ryd( 4p) 0.00000 17 N 1 pz Ryd( 3p) 0.00000 18 N 1 dxy Ryd( 3d) 0.00000 19 N 1 dxy Ryd( 4d) 0.00000 20 N 1 dxz Ryd( 4d) 0.00000 21 N 1 dxz Ryd( 3d) 0.00000 22 N 1 dyz Ryd( 3d) 0.00000 23 N 1 dyz Ryd( 4d) 0.00000 24 N 1 dx2y2 Ryd( 4d) 0.00000 25 N 1 dx2y2 Ryd( 3d) 0.00000 26 N 1 dz2 Ryd( 4d) 0.00000 27 N 1 dz2 Ryd( 3d) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.00000 2.00000 4.99824 0.00176 7.00000 ======================================================================= * Total * -0.00000 2.00000 4.99824 0.00176 7.00000 Natural Population -------------------------------------------------------- Core 2.00000 (100.0000% of 2) Valence 4.99824 ( 99.9648% of 5) Natural Minimal Basis 6.99824 ( 99.9748% of 7) Natural Rydberg Basis 0.00176 ( 0.0252% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 2.00)2p( 3.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.00000 -14.42471 2 N 1 S Val( 2S) 0.99912 -0.82329 3 N 1 S Ryd( 3S) 0.00088 0.32934 4 N 1 S Ryd( 4S) 0.00000 12.75470 5 N 1 S Ryd( 5S) 0.00000 22.93351 6 N 1 px Val( 2p) 1.00000 -0.35990 7 N 1 px Ryd( 5p) 0.00000 2.95873 8 N 1 px Ryd( 3p) 0.00000 0.41449 9 N 1 px Ryd( 4p) 0.00000 1.11397 10 N 1 py Val( 2p) 1.00000 -0.35990 11 N 1 py Ryd( 5p) 0.00000 2.95873 12 N 1 py Ryd( 3p) 0.00000 0.41449 13 N 1 py Ryd( 4p) 0.00000 1.11397 14 N 1 pz Val( 2p) 1.00000 -0.35990 15 N 1 pz Ryd( 5p) 0.00000 2.95873 16 N 1 pz Ryd( 3p) 0.00000 0.41449 17 N 1 pz Ryd( 4p) 0.00000 1.11397 18 N 1 dxy Ryd( 3d) 0.00000 0.96156 19 N 1 dxy Ryd( 4d) 0.00000 4.58535 20 N 1 dxz Ryd( 3d) 0.00000 0.96156 21 N 1 dxz Ryd( 4d) 0.00000 4.58535 22 N 1 dyz Ryd( 3d) 0.00000 0.96156 23 N 1 dyz Ryd( 4d) 0.00000 4.58535 24 N 1 dx2y2 Ryd( 3d) 0.00000 0.96156 25 N 1 dx2y2 Ryd( 4d) 0.00000 4.58535 26 N 1 dz2 Ryd( 3d) 0.00000 0.96156 27 N 1 dz2 Ryd( 4d) 0.00000 4.58535 WARNING: Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.50000 1.00000 3.99912 0.00088 5.00000 ======================================================================= * Total * -1.50000 1.00000 3.99912 0.00088 5.00000 Natural Population -------------------------------------------------------- Core 1.00000 (100.0000% of 1) Valence 3.99912 ( 99.9780% of 4) Natural Minimal Basis 4.99912 ( 99.9824% of 5) Natural Rydberg Basis 0.00088 ( 0.0176% of 5) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.00)2p( 3.00) 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 5.00000 0.00000 1 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.00000 (100.000% of 1) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ 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) N 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. (1.00000) LP ( 1) N 1 s(100.00%) 0.0000 0.9996 -0.0297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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) LP ( 2) N 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. (1.00000) LP ( 3) N 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. (1.00000) LP ( 4) N 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) N 1 s(100.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s(100.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(18) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(20) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(22) N 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) N 1 -- -- 90.0 0.0 -- -- -- -- 4. LP ( 3) N 1 -- -- 90.0 90.0 -- -- -- -- 5. LP ( 4) N 1 -- -- 0.0 0.0 -- -- -- -- 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 (N) 1. CR ( 1) N 1 1.00000 -14.42471 2. LP ( 1) N 1 1.00000 -0.82431 3. LP ( 2) N 1 1.00000 -0.35990 4. LP ( 3) N 1 1.00000 -0.35990 5. LP ( 4) N 1 1.00000 -0.35990 6. RY*( 1) N 1 0.00000 0.33036 7. RY*( 2) N 1 0.00000 12.75470 8. RY*( 3) N 1 0.00000 22.93351 9. RY*( 4) N 1 0.00000 2.95873 10. RY*( 5) N 1 0.00000 0.41449 11. RY*( 6) N 1 0.00000 1.11397 12. RY*( 7) N 1 0.00000 2.95873 13. RY*( 8) N 1 0.00000 0.41449 14. RY*( 9) N 1 0.00000 1.11397 15. RY*( 10) N 1 0.00000 2.95873 16. RY*( 11) N 1 0.00000 0.41449 17. RY*( 12) N 1 0.00000 1.11397 18. RY*( 13) N 1 0.00000 0.96156 19. RY*( 14) N 1 0.00000 4.58535 20. RY*( 15) N 1 0.00000 0.96156 21. RY*( 16) N 1 0.00000 4.58535 22. RY*( 17) N 1 0.00000 0.96156 23. RY*( 18) N 1 0.00000 4.58535 24. RY*( 19) N 1 0.00000 0.96156 25. RY*( 20) N 1 0.00000 4.58535 26. RY*( 21) N 1 0.00000 0.96156 27. RY*( 22) N 1 0.00000 4.58535 ------------------------------- 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 -1.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.00000 -14.36781 2 N 1 S Val( 2S) 0.99912 -0.62671 3 N 1 S Ryd( 3S) 0.00088 0.39980 4 N 1 S Ryd( 4S) 0.00000 12.79597 5 N 1 S Ryd( 5S) 0.00000 22.98663 6 N 1 px Ryd( 2p) 0.00000 -0.10056 7 N 1 px Val( 5p) 0.00000 3.07512 8 N 1 px Ryd( 3p) 0.00000 0.46672 9 N 1 px Ryd( 4p) 0.00000 1.16153 10 N 1 py Ryd( 2p) 0.00000 -0.10056 11 N 1 py Ryd( 5p) 0.00000 3.07512 12 N 1 py Val( 3p) 0.00000 0.46672 13 N 1 py Ryd( 4p) 0.00000 1.16153 14 N 1 pz Ryd( 2p) 0.00000 -0.10056 15 N 1 pz Ryd( 5p) 0.00000 3.07512 16 N 1 pz Ryd( 3p) 0.00000 0.46672 17 N 1 pz Val( 4p) 0.00000 1.16153 18 N 1 dxy Ryd( 3d) 0.00000 1.06130 19 N 1 dxy Ryd( 4d) 0.00000 4.75883 20 N 1 dxz Ryd( 3d) 0.00000 1.06130 21 N 1 dxz Ryd( 4d) 0.00000 4.75883 22 N 1 dyz Ryd( 3d) 0.00000 1.06130 23 N 1 dyz Ryd( 4d) 0.00000 4.75883 24 N 1 dx2y2 Ryd( 3d) 0.00000 1.06130 25 N 1 dx2y2 Ryd( 4d) 0.00000 4.75883 26 N 1 dz2 Ryd( 3d) 0.00000 1.06130 27 N 1 dz2 Ryd( 4d) 0.00000 4.75883 WARNING: Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 1.50000 1.00000 0.99912 0.00088 2.00000 ======================================================================= * Total * 1.50000 1.00000 0.99912 0.00088 2.00000 Natural Population -------------------------------------------------------- Core 1.00000 (100.0000% of 1) Valence 0.99912 ( 99.9119% of 1) Natural Minimal Basis 1.99912 ( 99.9559% of 2) Natural Rydberg Basis 0.00088 ( 0.0441% of 2) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.00) 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 2.00000 0.00000 1 0 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.00000 (100.000% of 1) Valence Lewis 1.00000 (100.000% of 1) ================== ============================ Total Lewis 2.00000 (100.000% of 2) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 2) Rydberg non-Lewis 0.00000 ( 0.000% of 2) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 2) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) N 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. (1.00000) LP ( 1) N 1 s(100.00%) 0.0000 0.9996 0.0297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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) LP*( 2) N 1 s(100.00%) 4. (0.00000) LP*( 3) N 1 s(100.00%) 5. (0.00000) LP*( 4) N 1 s(100.00%) 6. (0.00000) RY*( 1) N 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2) N 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(18) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(20) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(22) N 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 (N) 1. CR ( 1) N 1 1.00000 -14.36781 2. LP ( 1) N 1 1.00000 -0.62761 3. LP*( 2) N 1 0.00000 0.40070 4. LP*( 3) N 1 0.00000 12.79597 5. LP*( 4) N 1 0.00000 22.98663 6. RY*( 1) N 1 0.00000 -0.10056 7. RY*( 2) N 1 0.00000 3.07512 8. RY*( 3) N 1 0.00000 0.46672 9. RY*( 4) N 1 0.00000 1.16153 10. RY*( 5) N 1 0.00000 -0.10056 11. RY*( 6) N 1 0.00000 3.07512 12. RY*( 7) N 1 0.00000 0.46672 13. RY*( 8) N 1 0.00000 1.16153 14. RY*( 9) N 1 0.00000 -0.10056 15. RY*( 10) N 1 0.00000 3.07512 16. RY*( 11) N 1 0.00000 0.46672 17. RY*( 12) N 1 0.00000 1.16153 18. RY*( 13) N 1 0.00000 1.06130 19. RY*( 14) N 1 0.00000 4.75883 20. RY*( 15) N 1 0.00000 1.06130 21. RY*( 16) N 1 0.00000 4.75883 22. RY*( 17) N 1 0.00000 1.06130 23. RY*( 18) N 1 0.00000 4.75883 24. RY*( 19) N 1 0.00000 1.06130 25. RY*( 20) N 1 0.00000 4.75883 26. RY*( 21) N 1 0.00000 1.06130 27. RY*( 22) N 1 0.00000 4.75883 ------------------------------- Total Lewis 2.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 2.00000 (100.0000%) Charge unit 1 1.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-311+G(2d,p)\N1(4)\BESSELMAN\18-Mar-20 23\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\N (quartet)\\0,4\N\\Version=ES64L-G16RevC.01\State=4-A1G\HF=-5 4.6007234\S2=3.753523\S2-1=0.\S2A=3.75\RMSD=3.624e-09\Dipole=0.,0.,0.\ Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(N1)]\\@ The archive entry for this job was punched. FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 14:03:48 2023.