Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385853/Gau-945273.inp" -scrdir="/scratch/webmo-1704971/385853/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 945274. 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 16-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --- O2N --- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N O 1 B1 O 1 B2 2 A1 Variables: B1 1.1939 B2 1.1939 A1 134.32082 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.193899 3 8 0 0.854162 0.000000 -0.834148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.193899 0.000000 3 O 1.193899 2.200584 0.000000 Stoichiometry NO2(2) Framework group C2V[C2(N),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.000000 0.322376 2 8 0 0.000000 1.100292 -0.141039 3 8 0 -0.000000 -1.100292 -0.141039 --------------------------------------------------------------------- Rotational constants (GHZ): 241.6198131 13.0493646 12.3807093 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 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0324037237 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 81 RedAO= T EigKep= 1.74D-03 NBF= 32 10 14 25 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 32 10 14 25 ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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 (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 2-A1. 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=20085131. 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) = -205.145963151 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0029 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 2-A1. Alpha occ. eigenvalues -- -19.24876 -19.24875 -14.57211 -1.30203 -1.15569 Alpha occ. eigenvalues -- -0.69102 -0.59330 -0.58913 -0.58279 -0.39748 Alpha occ. eigenvalues -- -0.39357 -0.30087 Alpha virt. eigenvalues -- -0.10336 0.02927 0.07404 0.08326 0.08663 Alpha virt. eigenvalues -- 0.15530 0.17200 0.18592 0.19885 0.22295 Alpha virt. eigenvalues -- 0.24872 0.24968 0.31128 0.35737 0.42178 Alpha virt. eigenvalues -- 0.67196 0.68583 0.73743 0.83115 0.88386 Alpha virt. eigenvalues -- 0.92619 0.96028 0.97978 0.98318 1.02863 Alpha virt. eigenvalues -- 1.04635 1.05082 1.05283 1.36858 1.43284 Alpha virt. eigenvalues -- 1.47459 1.50157 1.50229 1.54148 1.62848 Alpha virt. eigenvalues -- 1.80484 1.98832 2.13204 2.22572 2.38247 Alpha virt. eigenvalues -- 2.42500 2.54685 3.67372 3.78501 4.32095 Alpha virt. eigenvalues -- 4.56132 4.56841 4.62964 4.66267 4.77380 Alpha virt. eigenvalues -- 4.93887 4.95120 4.96140 5.03185 5.81150 Alpha virt. eigenvalues -- 6.22892 6.62469 6.63646 6.63748 6.64914 Alpha virt. eigenvalues -- 6.85077 6.85798 6.88182 6.95705 7.10936 Alpha virt. eigenvalues -- 7.12288 35.47118 49.80725 49.82933 Beta occ. eigenvalues -- -19.23972 -19.23970 -14.56117 -1.28364 -1.13481 Beta occ. eigenvalues -- -0.65908 -0.57192 -0.56722 -0.54772 -0.38638 Beta occ. eigenvalues -- -0.35799 Beta virt. eigenvalues -- -0.16069 -0.08711 0.03539 0.07512 0.08736 Beta virt. eigenvalues -- 0.08754 0.15994 0.17357 0.18571 0.20435 Beta virt. eigenvalues -- 0.22433 0.25019 0.25780 0.31492 0.36047 Beta virt. eigenvalues -- 0.44923 0.69306 0.69497 0.73996 0.84778 Beta virt. eigenvalues -- 0.90015 0.93375 0.98000 0.98330 0.99327 Beta virt. eigenvalues -- 1.04559 1.05029 1.05656 1.06215 1.38041 Beta virt. eigenvalues -- 1.44015 1.48325 1.51125 1.52242 1.56029 Beta virt. eigenvalues -- 1.63733 1.81950 1.99183 2.15346 2.23669 Beta virt. eigenvalues -- 2.39593 2.43586 2.56759 3.68460 3.82565 Beta virt. eigenvalues -- 4.33020 4.58301 4.60298 4.63569 4.70372 Beta virt. eigenvalues -- 4.80485 4.94715 4.95812 4.99070 5.06013 Beta virt. eigenvalues -- 5.82767 6.24094 6.64380 6.66741 6.66779 Beta virt. eigenvalues -- 6.67406 6.86964 6.88889 6.88898 6.99144 Beta virt. eigenvalues -- 7.12860 7.14136 35.48268 49.81631 49.83834 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.24876 -19.24875 -14.57211 -1.30203 -1.15569 1 1 N 1S 0.00000 0.00002 0.55734 -0.08953 0.00000 2 2S 0.00000 0.00001 0.46572 -0.14007 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00042 0.00000 0.00000 0.00000 0.15153 5 2PZ 0.00000 -0.00008 -0.00101 -0.05004 0.00000 6 3S 0.00000 0.00087 0.01593 0.39853 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00060 0.00000 0.00000 0.00000 0.20942 9 3PZ 0.00000 -0.00017 -0.00140 -0.06934 0.00000 10 4S 0.00000 0.00357 0.00081 0.11609 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00205 0.00000 0.00000 0.00000 0.03416 13 4PZ 0.00000 -0.00247 -0.00121 0.00392 0.00000 14 5S 0.00000 -0.01126 -0.00664 0.08797 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.00604 0.00000 0.00000 0.00000 0.04662 17 5PZ 0.00000 0.00281 0.00101 -0.01950 0.00000 18 6D 0 0.00000 -0.00008 0.00001 -0.00339 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00005 0.00000 0.00000 0.00000 -0.01519 21 6D+2 0.00000 0.00004 -0.00065 -0.01457 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00094 -0.00097 -0.00352 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00101 0.00000 0.00000 0.00000 -0.02200 26 7D+2 0.00000 0.00078 -0.00189 -0.00861 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.38974 0.38974 -0.00004 -0.06357 -0.07954 29 2S 0.33220 0.33221 -0.00004 -0.10155 -0.12751 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.00095 -0.00102 -0.00045 -0.05847 -0.05304 32 2PZ 0.00039 0.00040 0.00023 0.02188 0.03030 33 3S 0.00991 0.01003 0.00077 0.29344 0.37383 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -0.00033 -0.00011 0.00127 -0.09059 -0.07907 36 3PZ 0.00015 0.00010 -0.00067 0.03370 0.04532 37 4S -0.00739 -0.00826 -0.00611 0.19418 0.25213 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00073 0.00217 0.00294 -0.04200 -0.03046 40 4PZ -0.00109 0.00038 -0.00148 0.00923 0.02156 41 5S 0.01037 0.00834 0.00516 -0.06658 -0.08341 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY -0.00151 -0.00184 -0.00190 0.01877 0.01586 44 5PZ 0.00144 -0.00003 0.00090 -0.00323 -0.01339 45 6D 0 0.00012 0.00000 -0.00003 -0.00154 -0.00076 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 -0.00019 -0.00011 -0.00015 -0.00469 -0.00537 48 6D+2 -0.00015 -0.00019 -0.00014 -0.00567 -0.00485 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00026 0.00046 0.00033 -0.00569 0.00030 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00027 -0.00015 0.00145 -0.00759 -0.00962 53 7D+2 0.00004 0.00047 0.00141 -0.01118 -0.00689 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S -0.38974 0.38974 -0.00004 -0.06357 0.07954 56 2S -0.33220 0.33221 -0.00004 -0.10155 0.12751 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00095 0.00102 0.00045 0.05847 -0.05304 59 2PZ -0.00039 0.00040 0.00023 0.02188 -0.03030 60 3S -0.00991 0.01003 0.00077 0.29344 -0.37383 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00033 0.00011 -0.00127 0.09059 -0.07907 63 3PZ -0.00015 0.00010 -0.00067 0.03370 -0.04532 64 4S 0.00739 -0.00826 -0.00611 0.19418 -0.25213 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00073 -0.00217 -0.00294 0.04200 -0.03046 67 4PZ 0.00109 0.00038 -0.00148 0.00923 -0.02156 68 5S -0.01037 0.00834 0.00516 -0.06658 0.08341 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY -0.00151 0.00184 0.00190 -0.01877 0.01586 71 5PZ -0.00144 -0.00003 0.00090 -0.00323 0.01339 72 6D 0 -0.00012 0.00000 -0.00003 -0.00154 0.00076 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 -0.00019 0.00011 0.00015 0.00469 -0.00537 75 6D+2 0.00015 -0.00019 -0.00014 -0.00567 0.00485 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00026 0.00046 0.00033 -0.00569 -0.00030 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00027 0.00015 -0.00145 0.00759 -0.00962 80 7D+2 -0.00004 0.00047 0.00141 -0.01118 0.00689 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (B1)--O (B2)--O Eigenvalues -- -0.69102 -0.59330 -0.58913 -0.58279 -0.39748 1 1 N 1S -0.07902 -0.00799 0.00000 0.00000 0.00000 2 2S -0.12739 -0.01292 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.21197 0.00000 4 2PY 0.00000 0.00000 -0.16277 0.00000 -0.02121 5 2PZ 0.05635 0.21196 0.00000 0.00000 0.00000 6 3S 0.39720 0.02917 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.32285 0.00000 8 3PY 0.00000 0.00000 -0.24573 0.00000 -0.03546 9 3PZ 0.07897 0.31725 0.00000 0.00000 0.00000 10 4S 0.37344 0.13543 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.19100 0.00000 12 4PY 0.00000 0.00000 -0.09961 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0.00000 -0.00000 0.00001 0.00000 62 3PY -0.00000 0.00000 0.00002 0.00000 0.00000 63 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 0.00002 0.00000 -0.02313 65 4PX -0.00000 0.00000 0.00000 -0.00004 0.00000 66 4PY 0.00000 0.00000 0.00003 0.00000 0.00000 67 4PZ 0.00000 -0.00035 0.00000 0.00000 0.00000 68 5S -0.00000 -0.00000 -0.00004 -0.00000 0.00221 69 5PX 0.00000 -0.00000 0.00000 -0.00012 0.00000 70 5PY 0.00000 -0.00000 -0.00001 0.00000 0.00000 71 5PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 72 6D 0 -0.00000 0.00000 0.00000 -0.00000 -0.00000 73 6D+1 0.00000 -0.00000 0.00000 0.00000 0.00000 74 6D-1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 75 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00000 -0.00000 0.00002 -0.00000 0.00000 78 7D+1 0.00000 -0.00000 -0.00000 0.00000 0.00000 79 7D-1 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 80 7D+2 -0.00000 0.00000 0.00003 0.00000 0.00000 81 7D-2 -0.00000 -0.00000 0.00000 0.00004 0.00000 56 57 58 59 60 56 2S 0.52598 57 2PX 0.00000 0.14092 58 2PY 0.00000 -0.00000 0.12783 59 2PZ 0.00000 0.00000 -0.00000 0.15752 60 3S -0.09499 0.00000 0.00000 0.00000 0.73732 61 3PX 0.00000 0.12687 -0.00000 0.00000 0.00000 62 3PY 0.00000 -0.00000 0.11234 -0.00000 0.00000 63 3PZ 0.00000 0.00000 -0.00000 0.14029 0.00000 64 4S -0.03866 0.00000 0.00000 0.00000 0.48530 65 4PX 0.00000 0.03347 -0.00000 0.00000 0.00000 66 4PY 0.00000 -0.00000 0.02278 -0.00000 0.00000 67 4PZ 0.00000 0.00000 -0.00000 0.03743 0.00000 68 5S 0.00291 0.00000 0.00000 0.00000 -0.03103 69 5PX 0.00000 0.00103 -0.00000 0.00000 0.00000 70 5PY 0.00000 -0.00000 0.00001 -0.00000 0.00000 71 5PZ 0.00000 0.00000 -0.00000 0.00140 0.00000 72 6D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 77 7D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 79 7D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 61 62 63 64 65 61 3PX 0.30500 62 3PY -0.00000 0.26389 63 3PZ 0.00000 -0.00000 0.33365 64 4S 0.00000 0.00000 0.00000 0.61379 65 4PX 0.15599 -0.00000 0.00000 0.00000 0.20526 66 4PY -0.00000 0.10400 -0.00000 0.00000 -0.00000 67 4PZ 0.00000 -0.00000 0.17284 0.00000 0.00000 68 5S 0.00000 0.00000 0.00000 -0.03160 0.00000 69 5PX 0.00622 -0.00000 0.00000 0.00000 0.01610 70 5PY -0.00000 -0.00002 -0.00000 0.00000 -0.00000 71 5PZ 0.00000 -0.00000 0.00841 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 -0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 66 67 68 69 70 66 4PY 0.11022 67 4PZ -0.00000 0.23522 68 5S 0.00000 0.00000 0.02731 69 5PX -0.00000 0.00000 0.00000 0.00410 70 5PY 0.00135 -0.00000 0.00000 -0.00000 0.00163 71 5PZ -0.00000 0.02317 0.00000 0.00000 -0.00000 72 6D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5PZ 0.00704 72 6D 0 0.00000 0.00010 73 6D+1 0.00000 -0.00000 0.00002 74 6D-1 0.00000 -0.00000 0.00000 0.00024 75 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00028 76 6D-2 0.00000 -0.00000 0.00000 -0.00000 0.00000 77 7D 0 0.00000 0.00012 0.00000 0.00000 -0.00000 78 7D+1 0.00000 -0.00000 0.00004 -0.00000 -0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00023 0.00000 80 7D+2 0.00000 -0.00000 -0.00000 0.00000 0.00023 81 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6D-2 0.00013 77 7D 0 -0.00000 0.00081 78 7D+1 0.00000 -0.00000 0.00031 79 7D-1 0.00000 0.00000 0.00000 0.00124 80 7D+2 0.00000 -0.00000 -0.00000 0.00000 0.00102 81 7D-2 0.00023 -0.00000 0.00000 0.00000 0.00000 81 81 7D-2 0.00202 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.09509 0.54764 0.54745 0.00019 2 2S 0.89583 0.44770 0.44813 -0.00043 3 2PX 0.20723 0.10568 0.10155 0.00414 4 2PY 0.25190 0.12447 0.12743 -0.00295 5 2PZ 0.29058 0.19068 0.09990 0.09079 6 3S 0.94069 0.49649 0.44420 0.05228 7 3PX 0.47906 0.24420 0.23486 0.00933 8 3PY 0.54668 0.26991 0.27677 -0.00685 9 3PZ 0.60909 0.38145 0.22764 0.15380 10 4S 0.49937 0.28336 0.21601 0.06736 11 4PX 0.28586 0.14379 0.14207 0.00171 12 4PY 0.02301 0.00853 0.01448 -0.00595 13 4PZ 0.24462 0.13866 0.10596 0.03270 14 5S 0.15298 0.09891 0.05407 0.04484 15 5PX 0.02126 0.01046 0.01080 -0.00034 16 5PY 0.07487 0.03672 0.03815 -0.00143 17 5PZ 0.01975 0.00774 0.01201 -0.00427 18 6D 0 0.00302 0.00186 0.00116 0.00071 19 6D+1 0.00086 0.00033 0.00052 -0.00019 20 6D-1 0.00917 0.00444 0.00473 -0.00028 21 6D+2 0.00549 0.00382 0.00167 0.00215 22 6D-2 0.00575 0.00287 0.00287 -0.00000 23 7D 0 0.03283 0.02066 0.01217 0.00849 24 7D+1 0.00646 0.00265 0.00381 -0.00116 25 7D-1 0.06270 0.03030 0.03240 -0.00210 26 7D+2 0.02761 0.01999 0.00762 0.01237 27 7D-2 0.06696 0.03336 0.03360 -0.00024 28 2 O 1S 1.08410 0.54198 0.54212 -0.00015 29 2S 0.90895 0.45451 0.45445 0.00006 30 2PX 0.31116 0.15556 0.15560 -0.00004 31 2PY 0.29148 0.14599 0.14549 0.00050 32 2PZ 0.34453 0.21324 0.13129 0.08195 33 3S 1.05293 0.53245 0.52048 0.01197 34 3PX 0.64563 0.32263 0.32300 -0.00037 35 3PY 0.62279 0.31186 0.31093 0.00092 36 3PZ 0.69472 0.41805 0.27667 0.14137 37 4S 0.88370 0.43739 0.44631 -0.00893 38 4PX 0.47577 0.23530 0.24047 -0.00518 39 4PY 0.30753 0.15172 0.15580 -0.00408 40 4PZ 0.47047 0.26331 0.20716 0.05614 41 5S -0.09606 -0.04994 -0.04612 -0.00382 42 5PX 0.01519 0.00711 0.00808 -0.00097 43 5PY -0.00337 -0.00128 -0.00210 0.00082 44 5PZ 0.01798 0.01017 0.00781 0.00236 45 6D 0 0.00056 0.00029 0.00027 0.00002 46 6D+1 0.00013 0.00007 0.00005 0.00002 47 6D-1 0.00141 0.00070 0.00071 -0.00001 48 6D+2 0.00163 0.00084 0.00080 0.00004 49 6D-2 0.00078 0.00039 0.00039 0.00000 50 7D 0 0.00555 0.00297 0.00258 0.00039 51 7D+1 0.00208 0.00103 0.00105 -0.00002 52 7D-1 0.01006 0.00482 0.00524 -0.00041 53 7D+2 0.00839 0.00426 0.00413 0.00013 54 7D-2 0.01255 0.00623 0.00632 -0.00009 55 3 O 1S 1.08410 0.54198 0.54212 -0.00015 56 2S 0.90895 0.45451 0.45445 0.00006 57 2PX 0.31116 0.15556 0.15560 -0.00004 58 2PY 0.29148 0.14599 0.14549 0.00050 59 2PZ 0.34453 0.21324 0.13129 0.08195 60 3S 1.05293 0.53245 0.52048 0.01197 61 3PX 0.64563 0.32263 0.32300 -0.00037 62 3PY 0.62279 0.31186 0.31093 0.00092 63 3PZ 0.69472 0.41805 0.27667 0.14137 64 4S 0.88370 0.43739 0.44631 -0.00893 65 4PX 0.47577 0.23530 0.24047 -0.00518 66 4PY 0.30753 0.15172 0.15580 -0.00408 67 4PZ 0.47047 0.26331 0.20716 0.05614 68 5S -0.09606 -0.04994 -0.04612 -0.00382 69 5PX 0.01519 0.00711 0.00808 -0.00097 70 5PY -0.00337 -0.00128 -0.00210 0.00082 71 5PZ 0.01798 0.01017 0.00781 0.00236 72 6D 0 0.00056 0.00029 0.00027 0.00002 73 6D+1 0.00013 0.00007 0.00005 0.00002 74 6D-1 0.00141 0.00070 0.00071 -0.00001 75 6D+2 0.00163 0.00084 0.00080 0.00004 76 6D-2 0.00078 0.00039 0.00039 0.00000 77 7D 0 0.00555 0.00297 0.00258 0.00039 78 7D+1 0.00208 0.00103 0.00105 -0.00002 79 7D-1 0.01006 0.00482 0.00524 -0.00041 80 7D+2 0.00839 0.00426 0.00413 0.00013 81 7D-2 0.01255 0.00623 0.00632 -0.00009 Condensed to atoms (all electrons): 1 2 3 1 N 6.320977 0.268871 0.268871 2 O 0.268871 7.845147 -0.043379 3 O 0.268871 -0.043379 7.845147 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.744160 -0.144745 -0.144745 2 O -0.144745 0.385016 0.032395 3 O -0.144745 0.032395 0.385016 Mulliken charges and spin densities: 1 2 1 N 0.141280 0.454669 2 O -0.070640 0.272665 3 O -0.070640 0.272665 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.141280 0.454669 2 O -0.070640 0.272665 3 O -0.070640 0.272665 Electronic spatial extent (au): = 109.1859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.3481 Tot= 0.3481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9956 YY= -18.0255 ZZ= -15.7752 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2698 YY= -1.7601 ZZ= 0.4902 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.5939 XYY= 0.0000 XXY= -0.0000 XXZ= -0.1150 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.4510 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7300 YYYY= -91.6750 ZZZZ= -17.8989 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -17.0202 XXZZ= -4.8542 YYZZ= -18.0278 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.503240372370D+01 E-N=-6.133724316179D+02 KE= 2.045573029658D+02 Symmetry A1 KE= 1.207283163239D+02 Symmetry A2 KE= 5.054200211094D+00 Symmetry B1 KE= 3.899807054946D+00 Symmetry B2 KE= 7.487497937587D+01 Symmetry A1 SP= 1.000000000000D+00 Symmetry A2 SP= 1.893114864007D-16 Symmetry B1 SP= 4.598215864746D-15 Symmetry B2 SP=-1.113998115996D-14 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -19.248763 29.122653 2 (A1)--O -19.248749 29.123349 3 (A1)--O -14.572113 22.050535 4 (A1)--O -1.302027 2.726079 5 (B2)--O -1.155691 2.978570 6 (A1)--O -0.691024 3.025460 7 (A1)--O -0.593304 2.114640 8 (B2)--O -0.589133 2.736621 9 (B1)--O -0.582793 1.955423 10 (B2)--O -0.397478 2.669501 11 (A2)--O -0.393565 2.536338 12 (A1)--O -0.300875 2.761391 13 (B1)--V -0.103360 2.799610 14 (A1)--V 0.029267 0.501138 15 (B2)--V 0.074038 0.381061 16 (A1)--V 0.083261 0.359658 17 (B1)--V 0.086630 0.352786 18 (A1)--V 0.155302 1.012079 19 (B2)--V 0.171997 0.456845 20 (A2)--V 0.185920 0.516076 21 (A1)--V 0.198847 0.752041 22 (B1)--V 0.222946 0.614842 23 (A1)--V 0.248724 2.935760 24 (B2)--V 0.249681 0.424624 25 (A1)--V 0.311280 1.085364 26 (B2)--V 0.357368 1.004186 27 (B2)--V 0.421775 3.493574 28 (A1)--V 0.671961 1.804533 29 (B1)--V 0.685827 1.870055 30 (B2)--V 0.737427 1.930882 31 (A1)--V 0.831154 2.081155 32 (B1)--V 0.883859 1.754507 33 (A1)--V 0.926190 2.426687 34 (A1)--V 0.960278 2.355694 35 (A2)--V 0.979775 2.445185 36 (B2)--V 0.983183 2.455829 37 (B2)--V 1.028631 2.382478 38 (A2)--V 1.046353 2.311077 39 (A1)--V 1.050819 2.342667 40 (B1)--V 1.052832 2.557504 41 (B2)--V 1.368585 2.367022 42 (A2)--V 1.432836 2.369253 43 (A1)--V 1.474585 4.045746 44 (B2)--V 1.501565 4.208032 45 (A1)--V 1.502286 2.679469 46 (B1)--V 1.541478 2.516355 47 (B2)--V 1.628477 3.282037 48 (A1)--V 1.804836 3.207492 49 (B1)--V 1.988318 3.145601 50 (B2)--V 2.132040 3.507304 51 (A2)--V 2.225722 3.144529 52 (A1)--V 2.382468 4.349062 53 (B2)--V 2.425000 4.052785 54 (A1)--V 2.546848 4.347259 55 (B1)--V 3.673715 8.860821 56 (A1)--V 3.785005 9.012929 57 (B2)--V 4.320949 10.540352 58 (B1)--V 4.561323 7.396589 59 (A1)--V 4.568407 8.067712 60 (A2)--V 4.629637 7.923345 61 (A1)--V 4.662669 7.836644 62 (B2)--V 4.773798 8.215186 63 (B1)--V 4.938874 11.571959 64 (A2)--V 4.951198 11.158182 65 (B2)--V 4.961403 11.316993 66 (A1)--V 5.031854 11.509233 67 (A1)--V 5.811496 11.895502 68 (B2)--V 6.228921 11.998239 69 (A2)--V 6.624691 10.146910 70 (B1)--V 6.636458 10.160676 71 (B2)--V 6.637483 10.193216 72 (A1)--V 6.649136 10.171222 73 (A2)--V 6.850773 10.376669 74 (B2)--V 6.857979 10.401926 75 (B1)--V 6.881818 10.399259 76 (A1)--V 6.957048 10.483832 77 (B2)--V 7.109360 10.923482 78 (A1)--V 7.122883 10.694340 79 (A1)--V 35.471182 89.034615 80 (A1)--V 49.807255 123.713872 81 (B2)--V 49.829332 123.693515 Orbital energies and kinetic energies (beta): 1 2 1 (B2)--O -19.239724 29.136383 2 (A1)--O -19.239704 29.136984 3 (A1)--O -14.561175 22.060630 4 (A1)--O -1.283639 2.693958 5 (B2)--O -1.134808 2.943986 6 (A1)--O -0.659083 3.066231 7 (B1)--O -0.571924 1.944384 8 (B2)--O -0.567221 2.722219 9 (A1)--O -0.547716 1.969059 10 (A2)--O -0.386383 2.517862 11 (B2)--O -0.357994 2.565045 12 (A1)--V -0.160692 2.497689 13 (B1)--V -0.087109 2.775055 14 (A1)--V 0.035388 0.574967 15 (B2)--V 0.075119 0.377199 16 (B1)--V 0.087357 0.353793 17 (A1)--V 0.087537 0.363526 18 (A1)--V 0.159942 0.891350 19 (B2)--V 0.173574 0.468382 20 (A2)--V 0.185709 0.519332 21 (A1)--V 0.204349 0.755597 22 (B1)--V 0.224332 0.623342 23 (B2)--V 0.250186 0.427939 24 (A1)--V 0.257797 3.038845 25 (A1)--V 0.314922 1.146763 26 (B2)--V 0.360466 0.919853 27 (B2)--V 0.449229 3.542730 28 (B1)--V 0.693060 1.878675 29 (A1)--V 0.694966 1.833333 30 (B2)--V 0.739957 1.932455 31 (A1)--V 0.847784 2.135448 32 (B1)--V 0.900148 1.750504 33 (A1)--V 0.933746 2.454696 34 (A1)--V 0.980003 2.391021 35 (A2)--V 0.983303 2.469231 36 (B2)--V 0.993271 2.436441 37 (B2)--V 1.045593 2.506465 38 (A2)--V 1.050294 2.296477 39 (B1)--V 1.056560 2.570999 40 (A1)--V 1.062147 2.333060 41 (B2)--V 1.380408 2.362262 42 (A2)--V 1.440151 2.367348 43 (A1)--V 1.483247 4.022956 44 (B2)--V 1.511255 4.226415 45 (A1)--V 1.522418 2.729951 46 (B1)--V 1.560295 2.516026 47 (B2)--V 1.637326 3.304936 48 (A1)--V 1.819501 3.215281 49 (B1)--V 1.991833 3.140284 50 (B2)--V 2.153460 3.487176 51 (A2)--V 2.236692 3.144412 52 (A1)--V 2.395932 4.373878 53 (B2)--V 2.435861 4.054699 54 (A1)--V 2.567587 4.333011 55 (B1)--V 3.684602 8.863862 56 (A1)--V 3.825650 9.056439 57 (B2)--V 4.330197 10.547359 58 (A1)--V 4.583011 8.224716 59 (B1)--V 4.602983 7.443474 60 (A2)--V 4.635693 7.931454 61 (A1)--V 4.703722 7.685281 62 (B2)--V 4.804849 8.166766 63 (B1)--V 4.947148 11.532508 64 (A2)--V 4.958121 11.153844 65 (B2)--V 4.990697 11.399549 66 (A1)--V 5.060129 11.517609 67 (A1)--V 5.827675 11.910558 68 (B2)--V 6.240937 11.993181 69 (A2)--V 6.643798 10.150296 70 (B1)--V 6.667413 10.162133 71 (B2)--V 6.667793 10.204351 72 (A1)--V 6.674058 10.173672 73 (A2)--V 6.869635 10.377308 74 (B1)--V 6.888887 10.400950 75 (B2)--V 6.888981 10.408424 76 (A1)--V 6.991444 10.485676 77 (B2)--V 7.128603 10.915923 78 (A1)--V 7.141361 10.696986 79 (A1)--V 35.482682 89.030952 80 (A1)--V 49.816312 123.707034 81 (B2)--V 49.838340 123.686777 Total kinetic energy from orbitals= 2.045573029658D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.43334 140.01285 49.96007 46.70326 2 O(17) 0.07697 -46.65662 -16.64824 -15.56297 3 O(17) 0.07697 -46.65662 -16.64824 -15.56297 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.489715 -0.555610 1.045325 2 Atom -0.769780 -0.706874 1.476654 3 Atom -0.769780 -0.706874 1.476654 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.283340 3 Atom 0.000000 0.000000 0.283340 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5556 -21.429 -7.646 -7.148 0.0000 1.0000 -0.0000 1 N(14) Bbb -0.4897 -18.887 -6.739 -6.300 1.0000 -0.0000 -0.0000 Bcc 1.0453 40.316 14.386 13.448 0.0000 0.0000 1.0000 Baa -0.7698 55.701 19.875 18.580 1.0000 0.0000 0.0000 2 O(17) Bbb -0.7430 53.766 19.185 17.934 -0.0000 0.9920 0.1266 Bcc 1.5128 -109.467 -39.060 -36.514 0.0000 -0.1266 0.9920 Baa -0.7698 55.701 19.875 18.580 1.0000 -0.0000 0.0000 3 O(17) Bbb -0.7430 53.766 19.185 17.934 0.0000 0.9920 -0.1266 Bcc 1.5128 -109.467 -39.060 -36.514 0.0000 0.1266 0.9920 --------------------------------------------------------------------------------- ******************************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: O2N Storage needed: 20127 in NPA, 26523 in NBO (********** available) GSVD: LWork= 2519 too small for GESVD, short by 5178 words or 5178 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99967 2 N 1 S Val( 2S) 1.21229 3 N 1 S Ryd( 3S) 0.03473 4 N 1 S Ryd( 4S) 0.00007 5 N 1 S Ryd( 5S) 0.00001 6 N 1 px Val( 2p) 1.00349 7 N 1 px Ryd( 3p) 0.00072 8 N 1 px Ryd( 4p) 0.00007 9 N 1 px Ryd( 5p) 0.00002 10 N 1 py Val( 2p) 0.93141 11 N 1 py Ryd( 3p) 0.01771 12 N 1 py Ryd( 4p) 0.00058 13 N 1 py Ryd( 5p) 0.00010 14 N 1 pz Val( 2p) 1.26504 15 N 1 pz Ryd( 3p) 0.00563 16 N 1 pz Ryd( 4p) 0.00060 17 N 1 pz Ryd( 5p) 0.00002 18 N 1 dxy Ryd( 3d) 0.00260 19 N 1 dxy Ryd( 4d) 0.00001 20 N 1 dxz Ryd( 3d) 0.00080 21 N 1 dxz Ryd( 4d) 0.00005 22 N 1 dyz Ryd( 3d) 0.00289 23 N 1 dyz Ryd( 4d) 0.00006 24 N 1 dx2y2 Ryd( 3d) 0.00094 25 N 1 dx2y2 Ryd( 4d) 0.00012 26 N 1 dz2 Ryd( 3d) 0.00147 27 N 1 dz2 Ryd( 4d) 0.00003 28 O 2 S Cor( 1S) 1.99979 29 O 2 S Val( 2S) 1.75324 30 O 2 S Ryd( 3S) 0.00641 31 O 2 S Ryd( 4S) 0.00020 32 O 2 S Ryd( 5S) 0.00000 33 O 2 px Val( 2p) 1.48798 34 O 2 px Ryd( 3p) 0.00140 35 O 2 px Ryd( 4p) 0.00004 36 O 2 px Ryd( 5p) 0.00000 37 O 2 py Val( 2p) 1.39439 38 O 2 py Ryd( 3p) 0.00248 39 O 2 py Ryd( 4p) 0.00019 40 O 2 py Ryd( 5p) 0.00014 41 O 2 pz Val( 2p) 1.59072 42 O 2 pz Ryd( 3p) 0.00342 43 O 2 pz Ryd( 4p) 0.00007 44 O 2 pz Ryd( 5p) 0.00003 45 O 2 dxy Ryd( 3d) 0.00554 46 O 2 dxy Ryd( 4d) 0.00003 47 O 2 dxz Ryd( 3d) 0.00110 48 O 2 dxz Ryd( 4d) 0.00003 49 O 2 dyz Ryd( 3d) 0.00486 50 O 2 dyz Ryd( 4d) 0.00007 51 O 2 dx2y2 Ryd( 3d) 0.00425 52 O 2 dx2y2 Ryd( 4d) 0.00004 53 O 2 dz2 Ryd( 3d) 0.00299 54 O 2 dz2 Ryd( 4d) 0.00003 55 O 3 S Cor( 1S) 1.99979 56 O 3 S Val( 2S) 1.75324 57 O 3 S Ryd( 3S) 0.00641 58 O 3 S Ryd( 4S) 0.00020 59 O 3 S Ryd( 5S) 0.00000 60 O 3 px Val( 2p) 1.48798 61 O 3 px Ryd( 3p) 0.00140 62 O 3 px Ryd( 4p) 0.00004 63 O 3 px Ryd( 5p) 0.00000 64 O 3 py Val( 2p) 1.39439 65 O 3 py Ryd( 3p) 0.00248 66 O 3 py Ryd( 4p) 0.00019 67 O 3 py Ryd( 5p) 0.00014 68 O 3 pz Val( 2p) 1.59072 69 O 3 pz Ryd( 3p) 0.00342 70 O 3 pz Ryd( 4p) 0.00007 71 O 3 pz Ryd( 5p) 0.00003 72 O 3 dxy Ryd( 3d) 0.00554 73 O 3 dxy Ryd( 4d) 0.00003 74 O 3 dxz Ryd( 3d) 0.00110 75 O 3 dxz Ryd( 4d) 0.00003 76 O 3 dyz Ryd( 3d) 0.00486 77 O 3 dyz Ryd( 4d) 0.00007 78 O 3 dx2y2 Ryd( 3d) 0.00425 79 O 3 dx2y2 Ryd( 4d) 0.00004 80 O 3 dz2 Ryd( 3d) 0.00299 81 O 3 dz2 Ryd( 4d) 0.00003 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.51887 1.99967 4.41223 0.06923 6.48113 O 2 -0.25943 1.99979 6.22632 0.03332 8.25943 O 3 -0.25943 1.99979 6.22632 0.03332 8.25943 ======================================================================= * Total * 0.00000 5.99924 16.86488 0.13588 23.00000 Natural Population -------------------------------------------------------- Core 5.99924 ( 99.9873% of 6) Valence 16.86488 ( 99.2052% of 17) Natural Minimal Basis 22.86412 ( 99.4092% of 23) Natural Rydberg Basis 0.13588 ( 0.5908% of 23) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.21)2p( 3.20)3S( 0.03)3p( 0.02)3d( 0.01) O 2 [core]2S( 1.75)2p( 4.47)3S( 0.01)3p( 0.01)3d( 0.02) O 3 [core]2S( 1.75)2p( 4.47)3S( 0.01)3p( 0.01)3d( 0.02) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99989 -14.45115 2 N 1 S Val( 2S) 0.67191 -0.60557 3 N 1 S Ryd( 3S) 0.03001 0.50624 4 N 1 S Ryd( 4S) 0.00005 3.69370 5 N 1 S Ryd( 5S) 0.00001 31.92741 6 N 1 px Val( 2p) 0.50859 -0.33269 7 N 1 px Ryd( 4p) 0.00031 0.68967 8 N 1 px Ryd( 3p) 0.00003 0.66503 9 N 1 px Ryd( 5p) 0.00001 3.16764 10 N 1 py Val( 2p) 0.45868 -0.23956 11 N 1 py Ryd( 3p) 0.00876 0.92675 12 N 1 py Ryd( 4p) 0.00024 1.01734 13 N 1 py Ryd( 5p) 0.00004 3.62494 14 N 1 pz Val( 2p) 0.77585 -0.36900 15 N 1 pz Ryd( 3p) 0.00337 0.72568 16 N 1 pz Ryd( 4p) 0.00059 0.75822 17 N 1 pz Ryd( 5p) 0.00002 3.19931 18 N 1 dxy Ryd( 3d) 0.00130 2.80347 19 N 1 dxy Ryd( 4d) 0.00000 3.98090 20 N 1 dxz Ryd( 3d) 0.00028 2.53501 21 N 1 dxz Ryd( 4d) 0.00002 3.50216 22 N 1 dyz Ryd( 3d) 0.00136 3.02958 23 N 1 dyz Ryd( 4d) 0.00003 4.27792 24 N 1 dx2y2 Ryd( 3d) 0.00072 2.88342 25 N 1 dx2y2 Ryd( 4d) 0.00007 4.10556 26 N 1 dz2 Ryd( 3d) 0.00064 2.80162 27 N 1 dz2 Ryd( 4d) 0.00001 3.99691 28 O 2 S Cor( 1S) 0.99989 -19.04587 29 O 2 S Val( 2S) 0.87787 -0.98718 30 O 2 S Ryd( 3S) 0.00473 0.64303 31 O 2 S Ryd( 4S) 0.00009 1.33092 32 O 2 S Ryd( 5S) 0.00000 49.63102 33 O 2 px Val( 2p) 0.74075 -0.35686 34 O 2 px Ryd( 3p) 0.00069 0.50903 35 O 2 px Ryd( 4p) 0.00002 0.77033 36 O 2 px Ryd( 5p) 0.00000 4.82288 37 O 2 py Val( 2p) 0.69407 -0.35009 38 O 2 py Ryd( 3p) 0.00179 0.70514 39 O 2 py Ryd( 4p) 0.00013 0.74742 40 O 2 py Ryd( 5p) 0.00007 5.35058 41 O 2 pz Val( 2p) 0.93647 -0.39192 42 O 2 pz Ryd( 3p) 0.00256 0.57014 43 O 2 pz Ryd( 4p) 0.00005 0.81825 44 O 2 pz Ryd( 5p) 0.00002 4.93442 45 O 2 dxy Ryd( 3d) 0.00268 1.51392 46 O 2 dxy Ryd( 4d) 0.00002 6.69614 47 O 2 dxz Ryd( 3d) 0.00056 1.45716 48 O 2 dxz Ryd( 4d) 0.00001 6.58243 49 O 2 dyz Ryd( 3d) 0.00247 1.77170 50 O 2 dyz Ryd( 4d) 0.00005 6.79222 51 O 2 dx2y2 Ryd( 3d) 0.00211 1.83493 52 O 2 dx2y2 Ryd( 4d) 0.00003 6.82851 53 O 2 dz2 Ryd( 3d) 0.00145 1.59340 54 O 2 dz2 Ryd( 4d) 0.00002 6.69116 55 O 3 S Cor( 1S) 0.99989 -19.04587 56 O 3 S Val( 2S) 0.87787 -0.98718 57 O 3 S Ryd( 3S) 0.00473 0.64303 58 O 3 S Ryd( 4S) 0.00009 1.33092 59 O 3 S Ryd( 5S) 0.00000 49.63102 60 O 3 px Val( 2p) 0.74075 -0.35686 61 O 3 px Ryd( 3p) 0.00069 0.50903 62 O 3 px Ryd( 4p) 0.00002 0.77033 63 O 3 px Ryd( 5p) 0.00000 4.82288 64 O 3 py Val( 2p) 0.69407 -0.35009 65 O 3 py Ryd( 3p) 0.00179 0.70514 66 O 3 py Ryd( 4p) 0.00013 0.74742 67 O 3 py Ryd( 5p) 0.00007 5.35058 68 O 3 pz Val( 2p) 0.93647 -0.39192 69 O 3 pz Ryd( 3p) 0.00256 0.57014 70 O 3 pz Ryd( 4p) 0.00005 0.81825 71 O 3 pz Ryd( 5p) 0.00002 4.93442 72 O 3 dxy Ryd( 3d) 0.00268 1.51392 73 O 3 dxy Ryd( 4d) 0.00002 6.69614 74 O 3 dxz Ryd( 3d) 0.00056 1.45716 75 O 3 dxz Ryd( 4d) 0.00001 6.58243 76 O 3 dyz Ryd( 3d) 0.00247 1.77170 77 O 3 dyz Ryd( 4d) 0.00005 6.79222 78 O 3 dx2y2 Ryd( 3d) 0.00211 1.83493 79 O 3 dx2y2 Ryd( 4d) 0.00003 6.82851 80 O 3 dz2 Ryd( 3d) 0.00145 1.59340 81 O 3 dz2 Ryd( 4d) 0.00002 6.69116 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 0.03720 0.99989 2.41504 0.04788 3.46280 O 2 -0.26860 0.99989 3.24916 0.01955 4.26860 O 3 -0.26860 0.99989 3.24916 0.01955 4.26860 ======================================================================= * Total * -0.50000 2.99967 8.91335 0.08698 12.00000 Natural Population -------------------------------------------------------- Core 2.99967 ( 99.9891% of 3) Valence 8.91335 ( 99.0373% of 9) Natural Minimal Basis 11.91302 ( 99.2752% of 12) Natural Rydberg Basis 0.08698 ( 0.7248% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.67)2p( 1.74)3S( 0.03)3p( 0.01) O 2 [core]2S( 0.88)2p( 2.37)3p( 0.01)3d( 0.01) O 3 [core]2S( 0.88)2p( 2.37)3p( 0.01)3d( 0.01) 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 11.65449 0.34551 3 3 0 6 1 1 0.09 2(2) 0.90 11.41919 0.58081 3 3 0 6 1 1 0.00 3(3) 0.90 11.21376 0.78624 3 2 0 7 2 2 0.39 4(4) 0.90 11.65449 0.34551 3 3 0 6 1 1 0.09 5(5) 0.90 11.41919 0.58081 3 3 0 6 1 1 0.00 6(6) 0.90 11.21376 0.78624 3 2 0 7 2 2 0.39 7(7) 0.90 11.65449 0.34551 3 3 0 6 1 1 0.09 8(8) 0.90 11.41919 0.58081 3 3 0 6 1 1 0.00 9(9) 0.90 11.21376 0.78624 3 2 0 7 2 2 0.39 10(1) 0.80 11.65449 0.34551 3 3 0 6 1 1 0.09 11(2) 0.80 11.41919 0.58081 3 3 0 6 1 1 0.00 12(3) 0.80 11.21376 0.78624 3 2 0 7 2 2 0.39 13(4) 0.80 11.65449 0.34551 3 3 0 6 1 1 0.09 14(5) 0.80 11.41919 0.58081 3 3 0 6 1 1 0.00 15(6) 0.80 11.21376 0.78624 3 2 0 7 2 2 0.39 16(7) 0.80 11.65449 0.34551 3 3 0 6 1 1 0.09 17(8) 0.80 11.41919 0.58081 3 3 0 6 1 1 0.00 18(9) 0.80 11.21376 0.78624 3 2 0 7 2 2 0.39 19(1) 0.70 11.39922 0.60078 3 2 0 7 0 1 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 2.99967 ( 99.989% of 3) Valence Lewis 8.39955 ( 93.328% of 9) ================== ============================ Total Lewis 11.39922 ( 94.994% of 12) ----------------------------------------------------- Valence non-Lewis 0.56431 ( 4.703% of 12) Rydberg non-Lewis 0.03647 ( 0.304% of 12) ================== ============================ Total non-Lewis 0.60078 ( 5.006% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99931) BD ( 1) N 1 - O 2 ( 45.36%) 0.6735* N 1 s( 31.65%)p 2.16( 68.25%)d 0.00( 0.10%) 0.0000 0.5545 -0.0952 -0.0022 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7035 0.0665 -0.0017 -0.0041 -0.4278 -0.0115 0.0024 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0055 -0.0145 -0.0078 -0.0008 -0.0025 ( 54.64%) 0.7392* O 2 s( 26.71%)p 2.72( 72.77%)d 0.02( 0.52%) 0.0000 0.5136 -0.0572 0.0018 0.0001 0.0000 0.0000 0.0000 0.0000 -0.8101 0.0374 0.0070 0.0027 0.2644 -0.0111 -0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0054 -0.0553 -0.0054 -0.0264 -0.0007 2. (0.99931) BD ( 1) N 1 - O 3 ( 45.36%) 0.6735* N 1 s( 31.65%)p 2.16( 68.25%)d 0.00( 0.10%) 0.0000 0.5545 -0.0952 -0.0022 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7035 -0.0665 0.0017 0.0041 -0.4278 -0.0115 0.0024 0.0002 0.0000 0.0000 0.0000 0.0000 0.0258 0.0055 -0.0145 -0.0078 -0.0008 -0.0025 ( 54.64%) 0.7392* O 3 s( 26.71%)p 2.72( 72.77%)d 0.02( 0.52%) 0.0000 0.5136 -0.0572 0.0018 0.0001 0.0000 0.0000 0.0000 0.0000 0.8101 -0.0374 -0.0070 -0.0027 0.2644 -0.0111 -0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0376 0.0054 -0.0553 -0.0054 -0.0264 -0.0007 3. (0.99989) 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 0.0001 -0.0000 -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. (0.99989) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0001 0.0000 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. (0.99989) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0001 0.0000 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. (0.99259) LP ( 1) N 1 s( 39.35%)p 1.54( 60.64%)d 0.00( 0.01%) -0.0001 0.6178 0.1088 0.0019 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7772 -0.0453 -0.0158 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.0025 0.0006 0.0025 7. (0.50924) LP*( 2) N 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0248 0.0082 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0234 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99615) LP ( 1) O 2 s( 67.52%)p 0.48( 32.44%)d 0.00( 0.04%) -0.0003 0.8214 0.0233 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.3783 -0.0123 -0.0005 0.0050 -0.4256 -0.0030 -0.0008 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0164 0.0009 0.0087 0.0023 0.0008 0.0019 9. (0.96404) LP ( 2) O 2 s( 6.09%)p15.38( 93.64%)d 0.05( 0.28%) -0.0003 0.2462 -0.0153 -0.0059 -0.0000 0.0000 0.0000 0.0000 0.0000 0.4383 0.0109 -0.0035 0.0010 0.8625 0.0165 0.0048 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0365 0.0032 0.0185 -0.0008 0.0328 -0.0020 10. (0.74398) LP ( 3) O 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0046 0.0029 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 0.0022 0.0269 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.99615) LP ( 1) O 3 s( 67.52%)p 0.48( 32.44%)d 0.00( 0.04%) -0.0003 0.8214 0.0233 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 -0.3783 0.0123 0.0005 -0.0050 -0.4256 -0.0030 -0.0008 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.0009 0.0087 0.0023 0.0008 0.0019 12. (0.96404) LP ( 2) O 3 s( 6.09%)p15.38( 93.64%)d 0.05( 0.28%) -0.0003 0.2462 -0.0153 -0.0059 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.4383 -0.0109 0.0035 -0.0010 0.8625 0.0165 0.0048 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0365 -0.0032 0.0185 -0.0008 0.0328 -0.0020 13. (0.74398) LP ( 3) O 3 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0046 0.0029 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 -0.0022 0.0269 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.01527) RY*( 1) N 1 s( 84.05%)p 0.10( 8.76%)d 0.09( 7.19%) -0.0000 0.0294 0.9154 -0.0400 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.1681 -0.1894 -0.1509 0.0261 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.1779 0.0298 0.1983 0.0091 15. (0.00613) RY*( 2) N 1 s( 0.00%)p 1.00( 95.56%)d 0.05( 4.44%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0990 0.9666 -0.0911 0.0553 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.2105 0.0106 -0.0000 0.0000 0.0000 -0.0000 16. (0.00130) RY*( 3) N 1 s( 0.00%)p 0.00( 0.00%)d 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 0.9983 -0.0575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.00101) RY*( 4) N 1 s( 0.00%)p 1.00( 24.83%)d 3.03( 75.17%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.2262 0.4353 0.0867 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8670 -0.0026 0.0000 -0.0000 -0.0000 0.0000 18. (0.00071) RY*( 5) N 1 s( 9.45%)p 8.11( 76.65%)d 1.47( 13.90%) -0.0000 0.0435 0.2864 -0.0356 -0.0967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0193 0.8703 0.0403 0.0838 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.2606 -0.0829 -0.2533 -0.0055 19. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 7) N 1 s( 99.01%)p 0.01( 0.91%)d 0.00( 0.08%) 21. (0.00001) RY*( 8) N 1 s( 0.00%)p 1.00( 80.15%)d 0.25( 19.85%) 22. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 23. (0.00001) RY*(10) N 1 s( 93.35%)p 0.00( 0.31%)d 0.07( 6.33%) 24. (0.00000) RY*(11) N 1 s( 1.94%)p50.54( 98.03%)d 0.01( 0.03%) 25. (0.00000) RY*(12) N 1 s( 0.22%)p99.99( 99.74%)d 0.16( 0.03%) 26. (0.00000) RY*(13) N 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*(14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(15) N 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 29. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(17) N 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(18) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 32. (0.00001) RY*(19) N 1 s( 7.72%)p 1.07( 8.29%)d10.88( 84.00%) 33. (0.00000) RY*(20) N 1 s( 0.02%)p26.40( 0.65%)d99.99( 99.32%) 34. (0.00000) RY*(21) N 1 s( 1.56%)p 6.01( 9.38%)d57.07( 89.06%) 35. (0.00000) RY*(22) N 1 s( 0.01%)p 0.00( 0.01%)d 1.00( 99.99%) 36. (0.00470) RY*( 1) O 2 s( 36.69%)p 1.69( 62.09%)d 0.03( 1.23%) -0.0000 0.0099 0.6011 0.0739 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0309 -0.3752 0.1357 -0.0322 0.0387 -0.6759 -0.0263 0.0247 0.0000 0.0000 0.0000 0.0000 -0.0488 -0.0611 0.0246 0.0325 0.0387 0.0546 37. (0.00075) RY*( 2) O 2 s( 0.00%)p 1.00( 92.05%)d 0.09( 7.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.9488 -0.1420 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1153 0.1349 0.1815 -0.1228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (0.00038) RY*( 3) O 2 s( 56.55%)p 0.69( 39.05%)d 0.08( 4.40%) -0.0000 0.0100 0.7114 -0.2434 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0312 0.3194 0.1063 -0.1596 0.0203 0.4488 -0.2176 0.0393 0.0000 0.0000 0.0000 0.0000 0.1626 0.0452 -0.0966 0.0156 0.0407 -0.0651 39. (0.00011) RY*( 4) O 2 s( 8.16%)p 4.45( 36.34%)d 6.80( 55.50%) 0.0000 -0.0144 0.1537 0.2387 -0.0277 -0.0000 -0.0000 -0.0000 -0.0000 0.0157 0.3153 0.1447 0.4103 -0.0350 0.0313 -0.0781 -0.2572 -0.0000 -0.0000 -0.0000 -0.0000 -0.7288 0.1341 0.0620 0.0067 -0.0345 0.0275 40. (0.00006) RY*( 5) O 2 s( 1.08%)p51.34( 55.51%)d40.15( 43.41%) 41. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 42. (0.00000) RY*( 7) O 2 s( 99.93%)p 0.00( 0.03%)d 0.00( 0.04%) 43. (0.00000) RY*( 8) O 2 s( 4.58%)p20.42( 93.53%)d 0.41( 1.89%) 44. (0.00000) RY*( 9) O 2 s( 0.41%)p99.99( 72.10%)d67.45( 27.49%) 45. (0.00000) RY*(10) O 2 s( 76.33%)p 0.09( 6.65%)d 0.22( 17.01%) 46. (0.00000) RY*(11) O 2 s( 4.06%)p23.42( 95.08%)d 0.21( 0.86%) 47. (0.00000) RY*(12) O 2 s( 0.91%)p99.99( 94.27%)d 5.31( 4.82%) 48. (0.00000) RY*(13) O 2 s( 0.00%)p 1.00( 1.81%)d54.10( 98.19%) 49. (0.00000) RY*(14) O 2 s( 0.00%)p 1.00( 1.92%)d50.95( 98.08%) 50. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 3.37%)d28.65( 96.63%) 51. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 1.44%)d68.65( 98.56%) 52. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 53. (0.00000) RY*(18) O 2 s( 0.08%)p40.81( 3.21%)d99.99( 96.71%) 54. (0.00000) RY*(19) O 2 s( 10.09%)p 3.29( 33.17%)d 5.63( 56.74%) 55. (0.00000) RY*(20) O 2 s( 0.10%)p 0.50( 0.05%)d99.99( 99.85%) 56. (0.00001) RY*(21) O 2 s( 0.66%)p14.18( 9.29%)d99.99( 90.06%) 57. (0.00000) RY*(22) O 2 s( 0.06%)p12.57( 0.78%)d99.99( 99.16%) 58. (0.00470) RY*( 1) O 3 s( 36.69%)p 1.69( 62.09%)d 0.03( 1.23%) -0.0000 0.0099 0.6011 0.0739 0.0017 0.0000 0.0000 0.0000 0.0000 0.0309 0.3752 -0.1357 0.0322 0.0387 -0.6759 -0.0263 0.0247 0.0000 0.0000 0.0000 0.0000 0.0488 0.0611 0.0246 0.0325 0.0387 0.0546 59. (0.00075) RY*( 2) O 3 s( 0.00%)p 1.00( 92.05%)d 0.09( 7.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.9488 -0.1420 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1153 -0.1349 0.1815 -0.1228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (0.00038) RY*( 3) O 3 s( 56.55%)p 0.69( 39.05%)d 0.08( 4.40%) -0.0000 0.0100 0.7114 -0.2434 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0312 -0.3194 -0.1063 0.1596 0.0203 0.4488 -0.2176 0.0393 0.0000 0.0000 0.0000 0.0000 -0.1626 -0.0452 -0.0966 0.0156 0.0407 -0.0651 61. (0.00011) RY*( 4) O 3 s( 8.16%)p 4.45( 36.34%)d 6.80( 55.50%) 0.0000 -0.0144 0.1537 0.2387 -0.0277 0.0000 0.0000 0.0000 0.0000 -0.0157 -0.3153 -0.1447 -0.4103 -0.0350 0.0313 -0.0781 -0.2572 0.0000 0.0000 0.0000 0.0000 0.7288 -0.1341 0.0620 0.0067 -0.0345 0.0275 62. (0.00006) RY*( 5) O 3 s( 1.08%)p51.34( 55.51%)d40.15( 43.41%) 63. (0.00000) RY*( 6) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 64. (0.00000) RY*( 7) O 3 s( 99.93%)p 0.00( 0.03%)d 0.00( 0.04%) 65. (0.00000) RY*( 8) O 3 s( 4.58%)p20.42( 93.53%)d 0.41( 1.89%) 66. (0.00000) RY*( 9) O 3 s( 0.41%)p99.99( 72.10%)d67.45( 27.49%) 67. (0.00000) RY*(10) O 3 s( 76.33%)p 0.09( 6.65%)d 0.22( 17.01%) 68. (0.00000) RY*(11) O 3 s( 4.06%)p23.42( 95.08%)d 0.21( 0.86%) 69. (0.00000) RY*(12) O 3 s( 0.91%)p99.99( 94.27%)d 5.31( 4.82%) 70. (0.00000) RY*(13) O 3 s( 0.00%)p 1.00( 1.81%)d54.10( 98.19%) 71. (0.00000) RY*(14) O 3 s( 0.00%)p 1.00( 1.92%)d50.95( 98.08%) 72. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 3.37%)d28.65( 96.63%) 73. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 1.44%)d68.65( 98.56%) 74. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 75. (0.00000) RY*(18) O 3 s( 0.08%)p40.81( 3.21%)d99.99( 96.71%) 76. (0.00000) RY*(19) O 3 s( 10.09%)p 3.29( 33.17%)d 5.63( 56.74%) 77. (0.00000) RY*(20) O 3 s( 0.10%)p 0.50( 0.05%)d99.99( 99.85%) 78. (0.00001) RY*(21) O 3 s( 0.66%)p14.18( 9.29%)d99.99( 90.06%) 79. (0.00000) RY*(22) O 3 s( 0.06%)p12.57( 0.78%)d99.99( 99.16%) 80. (0.02754) BD*( 1) N 1 - O 2 ( 54.64%) 0.7392* N 1 s( 31.65%)p 2.16( 68.25%)d 0.00( 0.10%) 0.0000 0.5545 -0.0952 -0.0022 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7035 0.0665 -0.0017 -0.0041 -0.4278 -0.0115 0.0024 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0055 -0.0145 -0.0078 -0.0008 -0.0025 ( 45.36%) -0.6735* O 2 s( 26.71%)p 2.72( 72.77%)d 0.02( 0.52%) 0.0000 0.5136 -0.0572 0.0018 0.0001 0.0000 0.0000 0.0000 0.0000 -0.8101 0.0374 0.0070 0.0027 0.2644 -0.0111 -0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0054 -0.0553 -0.0054 -0.0264 -0.0007 81. (0.02754) BD*( 1) N 1 - O 3 ( 54.64%) 0.7392* N 1 s( 31.65%)p 2.16( 68.25%)d 0.00( 0.10%) 0.0000 0.5545 -0.0952 -0.0022 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7035 -0.0665 0.0017 0.0041 -0.4278 -0.0115 0.0024 0.0002 0.0000 0.0000 0.0000 0.0000 0.0258 0.0055 -0.0145 -0.0078 -0.0008 -0.0025 ( 45.36%) -0.6735* O 3 s( 26.71%)p 2.72( 72.77%)d 0.02( 0.52%) 0.0000 0.5136 -0.0572 0.0018 0.0001 0.0000 0.0000 0.0000 0.0000 0.8101 -0.0374 -0.0070 -0.0027 0.2644 -0.0111 -0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0376 0.0054 -0.0553 -0.0054 -0.0264 -0.0007 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 ======================================================================================== 1. BD ( 1) N 1 - O 2 112.8 90.0 119.7 90.0 6.9 71.7 270.0 4.5 2. BD ( 1) N 1 - O 3 112.8 270.0 119.7 270.0 6.9 71.7 90.0 4.5 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP*( 2) N 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 1) O 2 -- -- 139.3 90.0 -- -- -- -- 9. LP ( 2) O 2 -- -- 26.8 90.0 -- -- -- -- 10. LP ( 3) O 2 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 1) O 3 -- -- 139.3 270.0 -- -- -- -- 12. LP ( 2) O 3 -- -- 26.8 270.0 -- -- -- -- 13. LP ( 3) O 3 -- -- 90.0 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 1. BD ( 1) N 1 - O 2 / 15. RY*( 2) N 1 0.26 2.24 0.031 2. BD ( 1) N 1 - O 3 / 15. RY*( 2) N 1 0.26 2.24 0.031 3. CR ( 1) N 1 / 40. RY*( 5) O 2 0.37 15.81 0.097 3. CR ( 1) N 1 / 62. RY*( 5) O 3 0.37 15.81 0.097 4. CR ( 1) O 2 / 15. RY*( 2) N 1 1.61 20.10 0.228 4. CR ( 1) O 2 / 81. BD*( 1) N 1 - O 3 0.58 19.48 0.136 5. CR ( 1) O 3 / 15. RY*( 2) N 1 1.61 20.10 0.228 5. CR ( 1) O 3 / 80. BD*( 1) N 1 - O 2 0.58 19.48 0.136 6. LP ( 1) N 1 / 14. RY*( 1) N 1 0.55 1.30 0.034 6. LP ( 1) N 1 / 36. RY*( 1) O 2 2.01 1.25 0.063 6. LP ( 1) N 1 / 58. RY*( 1) O 3 2.01 1.25 0.063 7. LP*( 2) N 1 / 26. RY*( 13) N 1 0.69 1.03 0.047 7. LP*( 2) N 1 / 37. RY*( 2) O 2 1.00 1.18 0.061 7. LP*( 2) N 1 / 48. RY*( 13) O 2 0.29 1.86 0.041 7. LP*( 2) N 1 / 59. RY*( 2) O 3 1.00 1.18 0.061 7. LP*( 2) N 1 / 70. RY*( 13) O 3 0.29 1.86 0.041 8. LP ( 1) O 2 / 14. RY*( 1) N 1 0.70 1.58 0.042 8. LP ( 1) O 2 / 15. RY*( 2) N 1 2.75 1.89 0.091 8. LP ( 1) O 2 / 17. RY*( 4) N 1 0.28 3.25 0.038 8. LP ( 1) O 2 / 18. RY*( 5) N 1 0.31 2.47 0.035 8. LP ( 1) O 2 / 22. RY*( 9) N 1 0.30 4.28 0.045 8. LP ( 1) O 2 / 81. BD*( 1) N 1 - O 3 0.65 1.28 0.037 9. LP ( 2) O 2 / 14. RY*( 1) N 1 1.97 1.17 0.061 9. LP ( 2) O 2 / 15. RY*( 2) N 1 0.76 1.48 0.043 9. LP ( 2) O 2 / 18. RY*( 5) N 1 0.43 2.05 0.038 9. LP ( 2) O 2 / 34. RY*( 21) N 1 0.26 2.97 0.036 9. LP ( 2) O 2 / 81. BD*( 1) N 1 - O 3 12.89 0.86 0.134 10. LP ( 3) O 2 / 7. LP*( 2) N 1 586.35 0.02 0.176 10. LP ( 3) O 2 / 16. RY*( 3) N 1 0.91 3.03 0.077 10. LP ( 3) O 2 / 26. RY*( 13) N 1 0.43 1.05 0.031 10. LP ( 3) O 2 / 48. RY*( 13) O 2 0.31 1.88 0.035 11. LP ( 1) O 3 / 14. RY*( 1) N 1 0.70 1.58 0.042 11. LP ( 1) O 3 / 15. RY*( 2) N 1 2.75 1.89 0.091 11. LP ( 1) O 3 / 17. RY*( 4) N 1 0.28 3.25 0.038 11. LP ( 1) O 3 / 18. RY*( 5) N 1 0.31 2.47 0.035 11. LP ( 1) O 3 / 22. RY*( 9) N 1 0.30 4.28 0.045 11. LP ( 1) O 3 / 80. BD*( 1) N 1 - O 2 0.65 1.28 0.037 12. LP ( 2) O 3 / 14. RY*( 1) N 1 1.97 1.17 0.061 12. LP ( 2) O 3 / 15. RY*( 2) N 1 0.76 1.48 0.043 12. LP ( 2) O 3 / 18. RY*( 5) N 1 0.43 2.05 0.038 12. LP ( 2) O 3 / 34. RY*( 21) N 1 0.26 2.97 0.036 12. LP ( 2) O 3 / 80. BD*( 1) N 1 - O 2 12.89 0.86 0.134 13. LP ( 3) O 3 / 7. LP*( 2) N 1 586.35 0.02 0.176 13. LP ( 3) O 3 / 16. RY*( 3) N 1 0.91 3.03 0.077 13. LP ( 3) O 3 / 26. RY*( 13) N 1 0.43 1.05 0.031 13. LP ( 3) O 3 / 70. RY*( 13) O 3 0.31 1.88 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NO2) 1. BD ( 1) N 1 - O 2 0.99931 -1.18288 15(g) 2. BD ( 1) N 1 - O 3 0.99931 -1.18288 15(g) 3. CR ( 1) N 1 0.99989 -14.45121 40(v),62(v) 4. CR ( 1) O 2 0.99989 -19.04684 15(v),81(v) 5. CR ( 1) O 3 0.99989 -19.04684 15(v),80(v) 6. LP ( 1) N 1 0.99259 -0.55955 36(v),58(v),14(g) 7. LP*( 2) N 1 0.50924 -0.33457 37(v),59(v),26(g),48(v) 70(v) 8. LP ( 1) O 2 0.99615 -0.84083 15(v),14(v),81(v),18(v) 22(v),17(v) 9. LP ( 2) O 2 0.96404 -0.42792 81(v),14(v),15(v),18(v) 34(v) 10. LP ( 3) O 2 0.74398 -0.35939 7(v),16(v),26(v),48(g) 11. LP ( 1) O 3 0.99615 -0.84083 15(v),14(v),80(v),18(v) 22(v),17(v) 12. LP ( 2) O 3 0.96404 -0.42792 80(v),14(v),15(v),18(v) 34(v) 13. LP ( 3) O 3 0.74398 -0.35939 7(v),16(v),26(v),70(g) 14. RY*( 1) N 1 0.01527 0.73799 15. RY*( 2) N 1 0.00613 1.05278 16. RY*( 3) N 1 0.00130 2.67474 17. RY*( 4) N 1 0.00101 2.41324 18. RY*( 5) N 1 0.00071 1.62503 19. RY*( 6) N 1 0.00000 3.16769 20. RY*( 7) N 1 0.00000 31.63510 21. RY*( 8) N 1 0.00001 1.65724 22. RY*( 9) N 1 0.00000 3.44374 23. RY*( 10) N 1 0.00001 3.60197 24. RY*( 11) N 1 0.00000 0.72286 25. RY*( 12) N 1 0.00000 3.05682 26. RY*( 13) N 1 0.00000 0.69254 27. RY*( 14) N 1 0.00000 4.10963 28. RY*( 15) N 1 0.00000 2.53402 29. RY*( 16) N 1 0.00000 3.50234 30. RY*( 17) N 1 0.00000 0.66479 31. RY*( 18) N 1 0.00000 4.28981 32. RY*( 19) N 1 0.00001 2.62497 33. RY*( 20) N 1 0.00000 4.02793 34. RY*( 21) N 1 0.00000 2.54707 35. RY*( 22) N 1 0.00000 3.99134 36. RY*( 1) O 2 0.00470 0.69172 37. RY*( 2) O 2 0.00075 0.84952 38. RY*( 3) O 2 0.00038 0.77497 39. RY*( 4) O 2 0.00011 2.40024 40. RY*( 5) O 2 0.00006 1.36279 41. RY*( 6) O 2 0.00000 4.82105 42. RY*( 7) O 2 0.00000 49.62804 43. RY*( 8) O 2 0.00000 0.85775 44. RY*( 9) O 2 0.00000 4.22574 45. RY*( 10) O 2 0.00000 1.48895 46. RY*( 11) O 2 0.00000 0.74677 47. RY*( 12) O 2 0.00000 4.67311 48. RY*( 13) O 2 0.00000 1.52048 49. RY*( 14) O 2 0.00000 6.56585 50. RY*( 15) O 2 0.00000 1.41373 51. RY*( 16) O 2 0.00000 6.51345 52. RY*( 17) O 2 0.00000 0.67033 53. RY*( 18) O 2 0.00000 6.60970 54. RY*( 19) O 2 0.00000 1.81974 55. RY*( 20) O 2 0.00000 6.82266 56. RY*( 21) O 2 0.00001 1.47647 57. RY*( 22) O 2 0.00000 6.64900 58. RY*( 1) O 3 0.00470 0.69172 59. RY*( 2) O 3 0.00075 0.84952 60. RY*( 3) O 3 0.00038 0.77497 61. RY*( 4) O 3 0.00011 2.40024 62. RY*( 5) O 3 0.00006 1.36279 63. RY*( 6) O 3 0.00000 4.82105 64. RY*( 7) O 3 0.00000 49.62804 65. RY*( 8) O 3 0.00000 0.85775 66. RY*( 9) O 3 0.00000 4.22574 67. RY*( 10) O 3 0.00000 1.48895 68. RY*( 11) O 3 0.00000 0.74677 69. RY*( 12) O 3 0.00000 4.67311 70. RY*( 13) O 3 0.00000 1.52048 71. RY*( 14) O 3 0.00000 6.56585 72. RY*( 15) O 3 0.00000 1.41373 73. RY*( 16) O 3 0.00000 6.51345 74. RY*( 17) O 3 0.00000 0.67033 75. RY*( 18) O 3 0.00000 6.60970 76. RY*( 19) O 3 0.00000 1.81974 77. RY*( 20) O 3 0.00000 6.82266 78. RY*( 21) O 3 0.00001 1.47647 79. RY*( 22) O 3 0.00000 6.64900 80. BD*( 1) N 1 - O 2 0.02754 0.43466 81. BD*( 1) N 1 - O 3 0.02754 0.43466 ------------------------------- Total Lewis 11.39922 ( 94.9935%) Valence non-Lewis 0.56431 ( 4.7026%) Rydberg non-Lewis 0.03647 ( 0.3039%) ------------------------------- Total unit 1 12.00000 (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 N 1 S Cor( 1S) 0.99978 -14.44082 2 N 1 S Val( 2S) 0.54038 -0.55804 3 N 1 S Ryd( 3S) 0.00473 0.51637 4 N 1 S Ryd( 4S) 0.00002 3.69973 5 N 1 S Ryd( 5S) 0.00001 31.93881 6 N 1 px Val( 2p) 0.49490 -0.31115 7 N 1 px Ryd( 4p) 0.00040 0.69850 8 N 1 px Ryd( 3p) 0.00004 0.66632 9 N 1 px Ryd( 5p) 0.00001 3.17764 10 N 1 py Val( 2p) 0.47273 -0.23084 11 N 1 py Ryd( 3p) 0.00895 0.93330 12 N 1 py Ryd( 4p) 0.00033 1.01825 13 N 1 py Ryd( 5p) 0.00005 3.63089 14 N 1 pz Val( 2p) 0.48918 -0.27745 15 N 1 pz Ryd( 3p) 0.00226 0.75692 16 N 1 pz Ryd( 4p) 0.00001 0.76269 17 N 1 pz Ryd( 5p) 0.00001 3.23275 18 N 1 dxy Ryd( 3d) 0.00130 2.81346 19 N 1 dxy Ryd( 4d) 0.00000 3.98594 20 N 1 dxz Ryd( 3d) 0.00053 2.57216 21 N 1 dxz Ryd( 4d) 0.00003 3.52601 22 N 1 dyz Ryd( 3d) 0.00153 3.05490 23 N 1 dyz Ryd( 4d) 0.00003 4.29992 24 N 1 dx2y2 Ryd( 3d) 0.00022 2.89533 25 N 1 dx2y2 Ryd( 4d) 0.00004 4.11239 26 N 1 dz2 Ryd( 3d) 0.00082 2.84262 27 N 1 dz2 Ryd( 4d) 0.00002 4.02662 28 O 2 S Cor( 1S) 0.99989 -19.03768 29 O 2 S Val( 2S) 0.87537 -0.95959 30 O 2 S Ryd( 3S) 0.00168 0.64892 31 O 2 S Ryd( 4S) 0.00011 1.33510 32 O 2 S Ryd( 5S) 0.00000 49.63997 33 O 2 px Val( 2p) 0.74723 -0.34948 34 O 2 px Ryd( 3p) 0.00071 0.51233 35 O 2 px Ryd( 4p) 0.00002 0.77057 36 O 2 px Ryd( 5p) 0.00000 4.82920 37 O 2 py Val( 2p) 0.70032 -0.34111 38 O 2 py Ryd( 3p) 0.00069 0.70822 39 O 2 py Ryd( 4p) 0.00006 0.74856 40 O 2 py Ryd( 5p) 0.00007 5.35794 41 O 2 pz Val( 2p) 0.65425 -0.31238 42 O 2 pz Ryd( 3p) 0.00086 0.58857 43 O 2 pz Ryd( 4p) 0.00003 0.82287 44 O 2 pz Ryd( 5p) 0.00002 4.97169 45 O 2 dxy Ryd( 3d) 0.00286 1.51701 46 O 2 dxy Ryd( 4d) 0.00002 6.70094 47 O 2 dxz Ryd( 3d) 0.00054 1.47265 48 O 2 dxz Ryd( 4d) 0.00002 6.61364 49 O 2 dyz Ryd( 3d) 0.00239 1.79053 50 O 2 dyz Ryd( 4d) 0.00003 6.82402 51 O 2 dx2y2 Ryd( 3d) 0.00214 1.83786 52 O 2 dx2y2 Ryd( 4d) 0.00002 6.83338 53 O 2 dz2 Ryd( 3d) 0.00154 1.61429 54 O 2 dz2 Ryd( 4d) 0.00001 6.73048 55 O 3 S Cor( 1S) 0.99989 -19.03768 56 O 3 S Val( 2S) 0.87537 -0.95959 57 O 3 S Ryd( 3S) 0.00168 0.64892 58 O 3 S Ryd( 4S) 0.00011 1.33510 59 O 3 S Ryd( 5S) 0.00000 49.63997 60 O 3 px Val( 2p) 0.74723 -0.34948 61 O 3 px Ryd( 3p) 0.00071 0.51233 62 O 3 px Ryd( 4p) 0.00002 0.77057 63 O 3 px Ryd( 5p) 0.00000 4.82920 64 O 3 py Val( 2p) 0.70032 -0.34111 65 O 3 py Ryd( 3p) 0.00069 0.70822 66 O 3 py Ryd( 4p) 0.00006 0.74856 67 O 3 py Ryd( 5p) 0.00007 5.35794 68 O 3 pz Val( 2p) 0.65425 -0.31238 69 O 3 pz Ryd( 3p) 0.00086 0.58857 70 O 3 pz Ryd( 4p) 0.00003 0.82287 71 O 3 pz Ryd( 5p) 0.00002 4.97169 72 O 3 dxy Ryd( 3d) 0.00286 1.51701 73 O 3 dxy Ryd( 4d) 0.00002 6.70094 74 O 3 dxz Ryd( 3d) 0.00054 1.47265 75 O 3 dxz Ryd( 4d) 0.00002 6.61364 76 O 3 dyz Ryd( 3d) 0.00239 1.79053 77 O 3 dyz Ryd( 4d) 0.00003 6.82402 78 O 3 dx2y2 Ryd( 3d) 0.00214 1.83786 79 O 3 dx2y2 Ryd( 4d) 0.00002 6.83338 80 O 3 dz2 Ryd( 3d) 0.00154 1.61429 81 O 3 dz2 Ryd( 4d) 0.00001 6.73048 WARNING: Population inversion found on atom N 1 Population inversion found on atom O 2 Population inversion found on atom O 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.48167 0.99978 1.99719 0.02136 3.01833 O 2 0.00917 0.99989 2.97717 0.01378 3.99083 O 3 0.00917 0.99989 2.97717 0.01378 3.99083 ======================================================================= * Total * 0.50000 2.99957 7.95153 0.04891 11.00000 Natural Population -------------------------------------------------------- Core 2.99957 ( 99.9856% of 3) Valence 7.95153 ( 99.3941% of 8) Natural Minimal Basis 10.95109 ( 99.5554% of 11) Natural Rydberg Basis 0.04891 ( 0.4446% of 11) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.54)2p( 1.46)3p( 0.01) O 2 [core]2S( 0.88)2p( 2.10)3d( 0.01) O 3 [core]2S( 0.88)2p( 2.10)3d( 0.01) 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 10.46669 0.53331 3 4 0 4 2 0 0.14 2(2) 0.90 9.97249 1.02751 3 6 0 2 2 0 0.00 3(3) 0.90 9.97747 1.02253 3 3 0 5 3 0 0.50 4(4) 0.90 10.46669 0.53331 3 4 0 4 2 0 0.14 5(5) 0.90 9.97249 1.02751 3 6 0 2 2 0 0.00 6(6) 0.90 9.97747 1.02253 3 3 0 5 3 0 0.50 7(7) 0.90 10.46669 0.53331 3 4 0 4 2 0 0.14 8(8) 0.90 9.97249 1.02751 3 6 0 2 2 0 0.00 9(9) 0.90 9.97747 1.02253 3 3 0 5 3 0 0.50 10(1) 0.80 10.46669 0.53331 3 4 0 4 2 0 0.14 11(2) 0.80 9.97249 1.02751 3 6 0 2 2 0 0.00 12(3) 0.80 9.97747 1.02253 3 3 0 5 3 0 0.50 13(4) 0.80 10.46669 0.53331 3 4 0 4 2 0 0.14 14(5) 0.80 9.97249 1.02751 3 6 0 2 2 0 0.00 15(6) 0.80 9.97747 1.02253 3 3 0 5 3 0 0.50 16(7) 0.80 10.46669 0.53331 3 4 0 4 2 0 0.14 17(8) 0.80 9.97249 1.02751 3 6 0 2 2 0 0.00 18(9) 0.80 9.97747 1.02253 3 3 0 5 3 0 0.50 19(1) 0.70 9.97621 1.02379 3 2 0 6 0 0 0.14 20(2) 0.70 9.97621 1.02379 3 2 0 6 0 0 0.14 21(1) 0.60 9.97621 1.02379 3 2 0 6 0 0 0.14 22(2) 0.60 9.97621 1.02379 3 2 0 6 0 0 0.14 23(1) 0.50 9.82262 1.17738 3 2 0 6 0 1 0.14 24(2) 0.50 9.10893 1.89107 3 1 0 7 0 0 0.50 25(3) 0.50 9.82262 1.17738 3 2 0 6 0 1 0.14 26(1) 0.90 10.46669 0.53331 3 4 0 4 2 0 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 2.99957 ( 99.986% of 3) Valence Lewis 7.46712 ( 93.339% of 8) ================== ============================ Total Lewis 10.46669 ( 95.152% of 11) ----------------------------------------------------- Valence non-Lewis 0.51696 ( 4.700% of 11) Rydberg non-Lewis 0.01635 ( 0.149% of 11) ================== ============================ Total non-Lewis 0.53331 ( 4.848% of 11) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99774) BD ( 1) N 1 - O 2 ( 50.92%) 0.7136* N 1 s( 48.33%)p 1.07( 51.60%)d 0.00( 0.07%) 0.0000 0.6946 -0.0288 0.0006 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7050 0.0516 0.0038 -0.0031 0.1229 -0.0348 -0.0014 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0157 -0.0057 -0.0124 -0.0049 -0.0160 0.0000 ( 49.08%) 0.7005* O 2 s( 18.13%)p 4.48( 81.33%)d 0.03( 0.54%) 0.0000 0.4242 -0.0375 0.0036 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.6144 0.0283 0.0103 0.0020 0.6594 -0.0129 -0.0025 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0601 -0.0035 -0.0410 -0.0049 -0.0077 -0.0020 2. (0.99928) BD ( 2) N 1 - O 2 ( 33.04%) 0.5748* N 1 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0089 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 -0.0021 -0.0325 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 66.96%) 0.8183* O 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0001 0.0038 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0634 0.0015 0.0240 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99636) BD ( 3) N 1 - O 2 ( 32.70%) 0.5719* N 1 s( 1.29%)p76.38( 98.46%)d 0.19( 0.25%) 0.0000 0.0742 -0.0859 -0.0037 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0935 0.0406 -0.0182 -0.0036 -0.9866 0.0231 -0.0026 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0369 0.0001 -0.0000 -0.0058 0.0324 -0.0062 ( 67.30%) 0.8204* O 2 s( 9.11%)p 9.93( 90.45%)d 0.05( 0.45%) 0.0000 0.3004 -0.0281 0.0031 0.0002 0.0000 0.0000 0.0000 0.0000 -0.5901 0.0119 0.0004 0.0027 -0.7457 -0.0103 -0.0033 0.0003 0.0000 0.0000 0.0000 0.0000 0.0305 -0.0031 -0.0394 -0.0014 -0.0447 0.0005 4. (0.99368) BD ( 1) N 1 - O 3 ( 50.47%) 0.7104* N 1 s( 50.78%)p 0.97( 49.17%)d 0.00( 0.05%) 0.0000 0.7114 -0.0409 0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.6988 -0.0469 -0.0061 0.0027 -0.0125 -0.0319 -0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0112 0.0058 -0.0125 -0.0057 -0.0116 -0.0008 ( 49.53%) 0.7038* O 3 s( 18.35%)p 4.42( 81.11%)d 0.03( 0.54%) 0.0000 0.4267 -0.0377 0.0036 -0.0003 0.0000 0.0000 0.0000 0.0000 0.6193 -0.0284 -0.0103 -0.0020 0.6530 -0.0130 -0.0025 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0598 0.0036 -0.0413 -0.0049 -0.0081 -0.0020 5. (0.99978) 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 6. (0.99989) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 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 7. (0.99989) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 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 8. (0.99084) LP ( 1) O 2 s( 72.92%)p 0.37( 27.05%)d 0.00( 0.03%) -0.0004 0.8537 0.0185 -0.0019 -0.0001 0.0000 0.0000 0.0000 0.0000 0.5158 -0.0027 -0.0025 0.0050 -0.0661 0.0061 0.0013 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0022 0.0022 0.0152 0.0016 0.0058 -0.0011 9. (0.99084) LP ( 1) O 3 s( 72.93%)p 0.37( 27.04%)d 0.00( 0.03%) -0.0004 0.8538 0.0185 -0.0019 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.5157 0.0027 0.0025 -0.0050 -0.0662 0.0061 0.0013 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.0022 0.0152 0.0016 0.0058 -0.0011 10. (0.75067) LP ( 2) O 3 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 0.0100 0.0025 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0615 -0.0028 0.0261 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.74771) LP ( 3) O 3 s( 8.87%)p10.23( 90.73%)d 0.05( 0.41%) 0.0000 0.2967 -0.0246 0.0062 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.5850 -0.0076 -0.0012 -0.0046 -0.7514 -0.0179 -0.0032 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0264 0.0030 -0.0373 -0.0014 -0.0442 0.0013 12. (0.00818) RY*( 1) N 1 s( 0.01%)p 1.00( 88.52%)d 0.13( 11.47%) 0.0000 0.0074 -0.0053 -0.0001 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0743 -0.9222 0.1634 -0.0233 -0.0454 -0.0017 -0.0003 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.3383 -0.0171 0.0007 -0.0001 0.0021 -0.0003 13. (0.00196) RY*( 2) N 1 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0364 0.0010 -0.0003 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0569 0.0012 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.00131) RY*( 3) N 1 s( 0.01%)p99.99( 37.87%)d99.99( 62.12%) -0.0000 -0.0028 0.0106 -0.0003 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 0.0109 -0.3670 -0.4615 -0.1734 0.0236 0.0187 0.0011 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.7881 0.0032 -0.0059 -0.0011 -0.0056 0.0001 15. (0.00078) RY*( 4) N 1 s( 15.61%)p 4.64( 72.39%)d 0.77( 12.00%) 0.0000 0.0510 0.3798 -0.0127 -0.0954 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0055 0.0109 0.0038 -0.0169 0.8470 0.0494 0.0600 0.0000 0.0000 0.0000 0.0000 0.0187 -0.0001 -0.2619 -0.0555 -0.2192 0.0002 16. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00001) RY*( 7) N 1 s( 82.40%)p 0.21( 17.60%)d 0.00( 0.00%) 19. (0.00001) RY*( 8) N 1 s( 0.00%)p 1.00( 75.55%)d 0.32( 24.45%) 20. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 98.22%)d 0.02( 1.78%) 21. (0.00001) RY*(10) N 1 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.00%) 22. (0.00000) RY*(11) N 1 s( 0.04%)p99.99( 99.93%)d 0.76( 0.03%) 23. (0.00000) RY*(12) N 1 s( 0.06%)p99.99( 99.90%)d 0.73( 0.04%) 24. (0.00000) RY*(13) N 1 s( 99.22%)p 0.01( 0.67%)d 0.00( 0.11%) 25. (0.00000) RY*(14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(15) N 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 27. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 28. (0.00000) RY*(17) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY*(18) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 30. (0.00001) RY*(19) N 1 s( 1.35%)p 4.45( 6.02%)d68.46( 92.63%) 31. (0.00000) RY*(20) N 1 s( 0.06%)p 3.96( 0.25%)d99.99( 99.69%) 32. (0.00000) RY*(21) N 1 s( 0.85%)p 4.50( 3.81%)d99.99( 95.34%) 33. (0.00000) RY*(22) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00099) RY*( 1) O 2 s( 9.92%)p 7.81( 77.46%)d 1.27( 12.61%) -0.0000 0.0015 0.1506 0.2767 -0.0032 -0.0000 -0.0000 -0.0000 -0.0000 -0.0070 -0.4361 0.0486 0.1363 -0.0167 -0.7465 0.0425 -0.0649 -0.0000 -0.0000 -0.0000 -0.0000 -0.3140 -0.0242 0.1449 0.0001 0.0263 0.0728 35. (0.00080) RY*( 2) O 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.9408 -0.1264 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1750 0.1173 0.1950 -0.1280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (0.00025) RY*( 3) O 2 s( 37.11%)p 0.78( 28.85%)d 0.92( 34.05%) -0.0000 -0.0050 0.6044 0.0723 -0.0224 -0.0000 -0.0000 -0.0000 -0.0000 -0.0235 0.3082 0.1406 0.1856 -0.0378 0.2590 -0.2062 -0.1662 -0.0000 -0.0000 -0.0000 -0.0000 -0.5406 0.1546 0.1014 -0.0125 0.1144 -0.0273 37. (0.00006) RY*( 4) O 2 s( 1.23%)p45.02( 55.29%)d35.41( 43.49%) 38. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00001) RY*( 7) O 2 s( 88.58%)p 0.08( 7.12%)d 0.05( 4.31%) 41. (0.00000) RY*( 8) O 2 s( 1.46%)p66.25( 96.77%)d 1.21( 1.77%) 42. (0.00000) RY*( 9) O 2 s( 4.57%)p20.31( 92.83%)d 0.57( 2.60%) 43. (0.00000) RY*(10) O 2 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.02%) 44. (0.00000) RY*(11) O 2 s( 7.42%)p12.27( 91.01%)d 0.21( 1.58%) 45. (0.00000) RY*(12) O 2 s( 1.17%)p82.59( 97.01%)d 1.55( 1.82%) 46. (0.00000) RY*(13) O 2 s( 0.00%)p 1.00( 3.69%)d26.10( 96.31%) 47. (0.00000) RY*(14) O 2 s( 0.00%)p 1.00( 1.41%)d70.05( 98.59%) 48. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 3.74%)d25.73( 96.26%) 49. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 1.50%)d65.62( 98.50%) 50. (0.00001) RY*(17) O 2 s( 38.30%)p 0.11( 4.35%)d 1.50( 57.35%) 51. (0.00000) RY*(18) O 2 s( 0.17%)p 9.77( 1.66%)d99.99( 98.17%) 52. (0.00000) RY*(19) O 2 s( 1.99%)p20.79( 41.38%)d28.44( 56.63%) 53. (0.00000) RY*(20) O 2 s( 0.01%)p 0.00( 0.01%)d 1.00( 99.99%) 54. (0.00001) RY*(21) O 2 s( 7.01%)p 0.91( 6.40%)d12.35( 86.59%) 55. (0.00000) RY*(22) O 2 s( 0.94%)p 1.12( 1.05%)d99.99( 98.01%) 56. (0.00089) RY*( 1) O 3 s( 9.32%)p 8.47( 78.97%)d 1.26( 11.71%) -0.0000 -0.0016 0.1326 0.2750 -0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.4451 -0.0449 -0.1317 -0.0074 -0.7525 0.0479 -0.0605 -0.0000 -0.0000 -0.0000 -0.0000 0.2997 0.0281 0.1431 0.0004 0.0251 0.0733 57. (0.00072) RY*( 2) O 3 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.9408 -0.1265 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1757 -0.1173 0.1947 -0.1280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (0.00025) RY*( 3) O 3 s( 37.57%)p 0.73( 27.28%)d 0.94( 35.15%) 0.0000 -0.0056 0.6072 0.0804 -0.0224 0.0000 0.0000 0.0000 0.0000 0.0223 -0.2954 -0.1421 -0.1898 -0.0365 0.2389 -0.2052 -0.1682 0.0000 0.0000 0.0000 0.0000 0.5496 -0.1542 0.1062 -0.0125 0.1165 -0.0255 59. (0.00006) RY*( 4) O 3 s( 1.22%)p45.42( 55.30%)d35.71( 43.48%) 60. (0.00000) RY*( 5) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 61. (0.00001) RY*( 6) O 3 s( 92.09%)p 0.08( 6.98%)d 0.01( 0.93%) 62. (0.00000) RY*( 7) O 3 s( 5.88%)p15.90( 93.51%)d 0.10( 0.61%) 63. (0.00000) RY*( 8) O 3 s( 11.57%)p 7.64( 88.42%)d 0.00( 0.02%) 64. (0.00000) RY*( 9) O 3 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.02%) 65. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 66. (0.00000) RY*(11) O 3 s( 6.91%)p13.43( 92.74%)d 0.05( 0.36%) 67. (0.00000) RY*(12) O 3 s( 4.56%)p20.95( 95.44%)d 0.00( 0.00%) 68. (0.00000) RY*(13) O 3 s( 0.00%)p 1.00( 3.68%)d26.18( 96.32%) 69. (0.00000) RY*(14) O 3 s( 0.00%)p 1.00( 1.41%)d70.03( 98.59%) 70. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 3.75%)d25.66( 96.25%) 71. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 1.50%)d65.62( 98.50%) 72. (0.00000) RY*(17) O 3 s( 22.84%)p 1.08( 24.69%)d 2.30( 52.47%) 73. (0.00000) RY*(18) O 3 s( 0.92%)p 1.68( 1.55%)d99.99( 97.53%) 74. (0.00000) RY*(19) O 3 s( 4.82%)p 5.38( 25.92%)d14.37( 69.26%) 75. (0.00000) RY*(20) O 3 s( 0.01%)p 0.00( 0.01%)d 1.00( 99.99%) 76. (0.00001) RY*(21) O 3 s( 2.17%)p 4.42( 9.61%)d40.56( 88.22%) 77. (0.00000) RY*(22) O 3 s( 0.02%)p45.26( 0.70%)d99.99( 99.29%) 78. (0.02039) BD*( 1) N 1 - O 2 ( 49.08%) 0.7005* N 1 s( 48.33%)p 1.07( 51.60%)d 0.00( 0.07%) -0.0000 -0.6946 0.0288 -0.0006 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.7050 -0.0516 -0.0038 0.0031 -0.1229 0.0348 0.0014 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.0157 0.0057 0.0124 0.0049 0.0160 -0.0000 ( 50.92%) -0.7136* O 2 s( 18.13%)p 4.48( 81.33%)d 0.03( 0.54%) -0.0000 -0.4242 0.0375 -0.0036 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.6144 -0.0283 -0.0103 -0.0020 -0.6594 0.0129 0.0025 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 0.0601 0.0035 0.0410 0.0049 0.0077 0.0020 79. (0.24656) BD*( 2) N 1 - O 2 ( 66.96%) 0.8183* N 1 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0089 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 -0.0021 -0.0325 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 33.04%) -0.5748* O 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0001 0.0038 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0634 0.0015 0.0240 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. (0.23490) BD*( 3) N 1 - O 2 ( 67.30%) 0.8204* N 1 s( 1.29%)p76.38( 98.46%)d 0.19( 0.25%) 0.0000 0.0742 -0.0859 -0.0037 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0935 0.0406 -0.0182 -0.0036 -0.9866 0.0231 -0.0026 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0369 0.0001 -0.0000 -0.0058 0.0324 -0.0062 ( 32.70%) -0.5719* O 2 s( 9.11%)p 9.93( 90.45%)d 0.05( 0.45%) 0.0000 0.3004 -0.0281 0.0031 0.0002 0.0000 0.0000 0.0000 0.0000 -0.5901 0.0119 0.0004 0.0027 -0.7457 -0.0103 -0.0033 0.0003 0.0000 0.0000 0.0000 0.0000 0.0305 -0.0031 -0.0394 -0.0014 -0.0447 0.0005 81. (0.01510) BD*( 1) N 1 - O 3 ( 49.53%) 0.7038* N 1 s( 50.78%)p 0.97( 49.17%)d 0.00( 0.05%) -0.0000 -0.7114 0.0409 -0.0001 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.6988 0.0469 0.0061 -0.0027 0.0125 0.0319 0.0018 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0112 -0.0058 0.0125 0.0057 0.0116 0.0008 ( 50.47%) -0.7104* O 3 s( 18.35%)p 4.42( 81.11%)d 0.03( 0.54%) -0.0000 -0.4267 0.0377 -0.0036 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.6193 0.0284 0.0103 0.0020 -0.6530 0.0130 0.0025 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0598 -0.0036 0.0413 0.0049 0.0081 0.0020 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 ======================================================================================== 1. BD ( 1) N 1 - O 2 112.8 90.0 83.3 90.0 29.5 41.8 270.0 25.4 2. BD ( 2) N 1 - O 2 112.8 90.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - O 2 112.8 90.0 6.6 270.0 119.5 142.9 270.0 75.7 4. BD ( 1) N 1 - O 3 112.8 270.0 93.4 270.0 19.4 42.3 90.0 24.9 8. LP ( 1) O 2 -- -- 96.7 90.0 -- -- -- -- 9. LP ( 1) O 3 -- -- 96.7 270.0 -- -- -- -- 10. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 3) O 3 -- -- 143.5 90.0 -- -- -- -- 79. BD*( 2) N 1 - O 2 112.8 90.0 90.0 0.0 90.0 90.0 0.0 90.0 80. BD*( 3) N 1 - O 2 112.8 90.0 6.6 270.0 119.5 142.9 270.0 75.7 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 1. BD ( 1) N 1 - O 2 / 12. RY*( 1) N 1 0.26 2.21 0.030 1. BD ( 1) N 1 - O 2 / 58. RY*( 3) O 3 0.26 2.38 0.032 1. BD ( 1) N 1 - O 2 / 81. BD*( 1) N 1 - O 3 0.37 1.45 0.030 2. BD ( 2) N 1 - O 2 / 57. RY*( 2) O 3 0.61 1.34 0.036 2. BD ( 2) N 1 - O 2 / 79. BD*( 2) N 1 - O 2 2.36 0.36 0.042 3. BD ( 3) N 1 - O 2 / 56. RY*( 1) O 3 0.74 1.51 0.042 3. BD ( 3) N 1 - O 2 / 80. BD*( 3) N 1 - O 2 1.48 0.57 0.042 3. BD ( 3) N 1 - O 2 / 81. BD*( 1) N 1 - O 3 1.42 0.98 0.047 4. BD ( 1) N 1 - O 3 / 80. BD*( 3) N 1 - O 2 0.67 1.07 0.038 5. CR ( 1) N 1 / 37. RY*( 4) O 2 0.44 15.67 0.105 5. CR ( 1) N 1 / 59. RY*( 4) O 3 0.44 15.67 0.105 5. CR ( 1) N 1 / 80. BD*( 3) N 1 - O 2 0.41 14.40 0.112 6. CR ( 1) O 2 / 12. RY*( 1) N 1 1.45 20.16 0.217 6. CR ( 1) O 2 / 15. RY*( 4) N 1 0.25 20.49 0.090 6. CR ( 1) O 2 / 81. BD*( 1) N 1 - O 3 0.96 19.41 0.173 7. CR ( 1) O 3 / 12. RY*( 1) N 1 1.11 20.16 0.190 7. CR ( 1) O 3 / 15. RY*( 4) N 1 0.26 20.49 0.093 7. CR ( 1) O 3 / 78. BD*( 1) N 1 - O 2 1.30 19.38 0.203 7. CR ( 1) O 3 / 80. BD*( 3) N 1 - O 2 0.82 19.00 0.180 8. LP ( 1) O 2 / 12. RY*( 1) N 1 2.86 1.97 0.095 8. LP ( 1) O 2 / 14. RY*( 3) N 1 0.42 3.16 0.046 8. LP ( 1) O 2 / 15. RY*( 4) N 1 0.60 2.30 0.047 8. LP ( 1) O 2 / 20. RY*( 9) N 1 0.36 4.22 0.050 8. LP ( 1) O 2 / 80. BD*( 3) N 1 - O 2 0.31 0.81 0.023 8. LP ( 1) O 2 / 81. BD*( 1) N 1 - O 3 4.57 1.22 0.094 9. LP ( 1) O 3 / 12. RY*( 1) N 1 2.49 1.97 0.088 9. LP ( 1) O 3 / 14. RY*( 3) N 1 0.44 3.16 0.047 9. LP ( 1) O 3 / 15. RY*( 4) N 1 0.64 2.30 0.049 9. LP ( 1) O 3 / 20. RY*( 9) N 1 0.36 4.22 0.050 9. LP ( 1) O 3 / 78. BD*( 1) N 1 - O 2 5.38 1.19 0.102 9. LP ( 1) O 3 / 80. BD*( 3) N 1 - O 2 0.90 0.81 0.039 10. LP ( 2) O 3 / 13. RY*( 2) N 1 1.09 3.03 0.084 10. LP ( 2) O 3 / 28. RY*( 17) N 1 0.42 1.05 0.031 10. LP ( 2) O 3 / 68. RY*( 13) O 3 0.34 1.87 0.036 10. LP ( 2) O 3 / 79. BD*( 2) N 1 - O 2 81.06 0.20 0.161 11. LP ( 3) O 3 / 12. RY*( 1) N 1 1.37 1.51 0.066 11. LP ( 3) O 3 / 14. RY*( 3) N 1 1.11 2.70 0.080 11. LP ( 3) O 3 / 21. RY*( 10) N 1 0.25 4.06 0.047 11. LP ( 3) O 3 / 24. RY*( 13) N 1 0.33 32.05 0.150 11. LP ( 3) O 3 / 56. RY*( 1) O 3 0.33 1.28 0.030 11. LP ( 3) O 3 / 59. RY*( 4) O 3 1.16 1.62 0.063 11. LP ( 3) O 3 / 80. BD*( 3) N 1 - O 2 77.60 0.35 0.208 11. LP ( 3) O 3 / 81. BD*( 1) N 1 - O 3 13.19 0.75 0.144 79. BD*( 2) N 1 - O 2 / 13. RY*( 2) N 1 0.92 2.83 0.130 79. BD*( 2) N 1 - O 2 / 28. RY*( 17) N 1 0.59 0.85 0.057 79. BD*( 2) N 1 - O 2 / 35. RY*( 2) O 2 0.70 0.99 0.067 79. BD*( 2) N 1 - O 2 / 46. RY*( 13) O 2 0.39 1.67 0.065 79. BD*( 2) N 1 - O 2 / 57. RY*( 2) O 3 0.42 0.99 0.051 80. BD*( 3) N 1 - O 2 / 12. RY*( 1) N 1 1.10 1.16 0.092 80. BD*( 3) N 1 - O 2 / 14. RY*( 3) N 1 0.74 2.36 0.108 80. BD*( 3) N 1 - O 2 / 24. RY*( 13) N 1 0.31 31.70 0.260 80. BD*( 3) N 1 - O 2 / 30. RY*( 19) N 1 0.33 2.77 0.079 80. BD*( 3) N 1 - O 2 / 34. RY*( 1) O 2 0.95 0.95 0.078 80. BD*( 3) N 1 - O 2 / 37. RY*( 4) O 2 1.37 1.27 0.109 80. BD*( 3) N 1 - O 2 / 44. RY*( 11) O 2 0.65 0.85 0.061 80. BD*( 3) N 1 - O 2 / 56. RY*( 1) O 3 0.43 0.93 0.052 80. BD*( 3) N 1 - O 2 / 59. RY*( 4) O 3 0.26 1.27 0.047 80. BD*( 3) N 1 - O 2 / 78. BD*( 1) N 1 - O 2 21.28 0.38 0.226 80. BD*( 3) N 1 - O 2 / 81. BD*( 1) N 1 - O 3 2.89 0.41 0.087 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NO2) 1. BD ( 1) N 1 - O 2 0.99774 -1.08618 81(g),58(v),12(g) 2. BD ( 2) N 1 - O 2 0.99928 -0.50878 79(g),57(v) 3. BD ( 3) N 1 - O 2 0.99636 -0.61438 80(g),81(g),56(v) 4. BD ( 1) N 1 - O 3 0.99368 -1.11174 80(g) 5. CR ( 1) N 1 0.99978 -14.44080 80(g),59(v),37(v) 6. CR ( 1) O 2 0.99989 -19.03875 12(v),81(v),15(v) 7. CR ( 1) O 3 0.99989 -19.03876 78(v),12(v),80(v),15(v) 8. LP ( 1) O 2 0.99084 -0.84824 81(v),12(v),15(v),14(v) 80(g),20(v) 9. LP ( 1) O 3 0.99084 -0.84829 78(v),12(v),80(v),15(v) 14(v),20(v) 10. LP ( 2) O 3 0.75067 -0.35217 79(v),13(v),28(v),68(g) 11. LP ( 3) O 3 0.74771 -0.38782 80(v),81(g),12(v),59(g) 14(v),56(g),24(v),21(v) 12. RY*( 1) N 1 0.00818 1.12091 13. RY*( 2) N 1 0.00196 2.68207 14. RY*( 3) N 1 0.00131 2.31310 15. RY*( 4) N 1 0.00078 1.45301 16. RY*( 5) N 1 0.00000 0.66614 17. RY*( 6) N 1 0.00000 3.17751 18. RY*( 7) N 1 0.00001 0.48179 19. RY*( 8) N 1 0.00001 1.79392 20. RY*( 9) N 1 0.00000 3.37117 21. RY*( 10) N 1 0.00001 3.67651 22. RY*( 11) N 1 0.00000 0.76976 23. RY*( 12) N 1 0.00000 3.13583 24. RY*( 13) N 1 0.00000 31.65723 25. RY*( 14) N 1 0.00000 4.11335 26. RY*( 15) N 1 0.00000 2.57227 27. RY*( 16) N 1 0.00000 3.52550 28. RY*( 17) N 1 0.00000 0.70207 29. RY*( 18) N 1 0.00000 4.32254 30. RY*( 19) N 1 0.00001 2.73103 31. RY*( 20) N 1 0.00000 4.05968 32. RY*( 21) N 1 0.00000 2.77907 33. RY*( 22) N 1 0.00000 4.02652 34. RY*( 1) O 2 0.00099 0.90818 35. RY*( 2) O 2 0.00080 0.83464 36. RY*( 3) O 2 0.00025 1.26924 37. RY*( 4) O 2 0.00006 1.22778 38. RY*( 5) O 2 0.00000 0.66728 39. RY*( 6) O 2 0.00000 4.82839 40. RY*( 7) O 2 0.00001 1.12456 41. RY*( 8) O 2 0.00000 0.78730 42. RY*( 9) O 2 0.00000 5.10375 43. RY*( 10) O 2 0.00000 49.66651 44. RY*( 11) O 2 0.00000 0.80991 45. RY*( 12) O 2 0.00000 4.88742 46. RY*( 13) O 2 0.00000 1.51799 47. RY*( 14) O 2 0.00000 6.59787 48. RY*( 15) O 2 0.00000 1.42970 49. RY*( 16) O 2 0.00000 6.54252 50. RY*( 17) O 2 0.00001 1.43985 51. RY*( 18) O 2 0.00000 6.59111 52. RY*( 19) O 2 0.00000 1.74713 53. RY*( 20) O 2 0.00000 6.83491 54. RY*( 21) O 2 0.00001 1.51127 55. RY*( 22) O 2 0.00000 6.52860 56. RY*( 1) O 3 0.00089 0.89222 57. RY*( 2) O 3 0.00072 0.83528 58. RY*( 3) O 3 0.00025 1.29009 59. RY*( 4) O 3 0.00006 1.22746 60. RY*( 5) O 3 0.00000 4.82839 61. RY*( 6) O 3 0.00001 0.95206 62. RY*( 7) O 3 0.00000 0.79236 63. RY*( 8) O 3 0.00000 4.97226 64. RY*( 9) O 3 0.00000 49.66832 65. RY*( 10) O 3 0.00000 0.66727 66. RY*( 11) O 3 0.00000 0.82025 67. RY*( 12) O 3 0.00000 4.80458 68. RY*( 13) O 3 0.00000 1.51814 69. RY*( 14) O 3 0.00000 6.59798 70. RY*( 15) O 3 0.00000 1.42942 71. RY*( 16) O 3 0.00000 6.54254 72. RY*( 17) O 3 0.00000 1.47888 73. RY*( 18) O 3 0.00000 6.70896 74. RY*( 19) O 3 0.00000 1.78439 75. RY*( 20) O 3 0.00000 6.83490 76. RY*( 21) O 3 0.00001 1.51540 77. RY*( 22) O 3 0.00000 6.69627 78. BD*( 1) N 1 - O 2 0.02039 0.34043 79. BD*( 2) N 1 - O 2 0.24656 -0.15278 13(g),35(g),28(g),57(v) 46(g) 80. BD*( 3) N 1 - O 2 0.23490 -0.04262 78(g),81(g),37(g),12(g) 34(g),14(g),44(g),56(v) 30(g),24(g),59(v) 81. BD*( 1) N 1 - O 3 0.01510 0.36685 ------------------------------- Total Lewis 10.46669 ( 95.1517%) Valence non-Lewis 0.51696 ( 4.6997%) Rydberg non-Lewis 0.01635 ( 0.1486%) ------------------------------- Total unit 1 11.00000 (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)\N1O2(2)\ESSELMAN\16-Jun-2 026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\O2N\\0,2\ N\O,1,1.193899471\O,1,1.193899471,2,134.3208241\\Version=ES64L-G16RevC .01\State=2-A1\HF=-205.1459632\S2=0.753678\S2-1=0.\S2A=0.750009\RMSD=3 .549e-09\Dipole=-0.1262014,0.,-0.0531528\Quadrupole=0.1123981,0.944098 3,-1.0564964,0.,0.59847,0.\PG=C02V [C2(N1),SGV(O2)]\\@ The archive entry for this job was punched. NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 17.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 21:59:17 2026.