Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391248/Gau-2442151.inp" -scrdir="/scratch/webmo-1704971/391248/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2442152. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Jul-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; --------------- ON nitric oxide --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N O 1 B1 Variables: B1 1.14751 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 1.147506 --------------------------------------------------------------------- Stoichiometry NO(2) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 -0.612003 2 8 0 0.000000 0.000000 0.535503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 51.4036663 51.4036663 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 **** There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 25.8246351753 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 54 RedAO= T EigKep= 2.33D-03 NBF= 26 4 12 12 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) 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=15203041. 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) = -129.934266096 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0028 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (SG) (PI) (?A) (?A) (?A) (?A) (PI) (PI) (PI) (PI) (?B) (?B) (?B) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (?C) (?C) (?C) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (?A) (?A) (?A) (?A) (PI) (PI) (PI) (PI) (?B) (?B) (?B) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (?C) (?C) (?C) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.27286 -14.46113 -1.26240 -0.69907 -0.54860 Alpha occ. eigenvalues -- -0.52218 -0.49826 -0.22607 Alpha virt. eigenvalues -- -0.11704 0.04230 0.08655 0.09579 0.09763 Alpha virt. eigenvalues -- 0.17113 0.19812 0.20178 0.31921 0.39422 Alpha virt. eigenvalues -- 0.71087 0.71631 0.72061 0.89550 0.89696 Alpha virt. eigenvalues -- 0.92131 0.97451 0.99312 0.99764 1.10284 Alpha virt. eigenvalues -- 1.10342 1.44305 1.51380 1.51508 1.80321 Alpha virt. eigenvalues -- 2.04394 2.04444 2.40513 3.70954 3.72548 Alpha virt. eigenvalues -- 4.17237 4.58558 4.59589 4.60858 4.61302 Alpha virt. eigenvalues -- 4.65964 4.96546 4.97409 5.95781 6.59370 Alpha virt. eigenvalues -- 6.59589 6.82847 6.83343 7.11282 35.45679 Alpha virt. eigenvalues -- 49.76663 Beta occ. eigenvalues -- -19.26240 -14.44534 -1.24132 -0.66283 -0.51229 Beta occ. eigenvalues -- -0.47614 -0.47338 Beta virt. eigenvalues -- -0.10175 -0.06200 0.04417 0.08936 0.09861 Beta virt. eigenvalues -- 0.10501 0.17165 0.20243 0.20745 0.32097 Beta virt. eigenvalues -- 0.41190 0.72430 0.72822 0.75316 0.91833 Beta virt. eigenvalues -- 0.92158 0.92871 0.99493 1.00085 1.01884 Beta virt. eigenvalues -- 1.10669 1.13425 1.45256 1.53603 1.53645 Beta virt. eigenvalues -- 1.81544 2.04708 2.07040 2.41666 3.73878 Beta virt. eigenvalues -- 3.77932 4.18435 4.60369 4.63947 4.65969 Beta virt. eigenvalues -- 4.67710 4.69947 4.98140 5.01444 5.96942 Beta virt. eigenvalues -- 6.63288 6.63320 6.83727 6.86571 7.12909 Beta virt. eigenvalues -- 35.47292 49.77686 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.27286 -14.46113 -1.26240 -0.69907 -0.54860 1 1 N 1S 0.00001 0.55703 -0.07248 0.09046 0.00000 2 2S 0.00007 0.46608 -0.11307 0.14513 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.18665 5 2PZ 0.00031 0.00160 0.09962 0.01271 0.00000 6 3S 0.00045 0.01587 0.31547 -0.43696 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.27625 9 3PZ -0.00069 0.00282 0.13422 0.00649 0.00000 10 4S 0.00037 -0.00396 0.11786 -0.38836 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.16335 13 4PZ 0.00114 0.00115 0.01806 -0.00720 0.00000 14 5S -0.00828 -0.00472 0.06288 -0.00045 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.01355 17 5PZ -0.00326 -0.00204 0.02386 0.01049 0.00000 18 6D 0 -0.00023 0.00050 0.01683 0.00093 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 0.01603 21 6D+2 0.00001 -0.00038 -0.00125 0.00211 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00060 0.00097 0.01508 0.00204 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 0.02746 26 7D+2 0.00001 0.00003 0.00053 0.00243 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.55113 -0.00006 -0.10031 -0.07936 0.00000 29 2S 0.46985 -0.00004 -0.16057 -0.12916 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.24489 32 2PZ -0.00130 -0.00064 -0.09090 0.15146 0.00000 33 3S 0.01383 0.00092 0.46941 0.39521 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.36002 36 3PZ -0.00047 0.00192 -0.13232 0.20937 0.00000 37 4S -0.00948 -0.00676 0.28144 0.44430 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.25650 40 4PZ 0.00123 0.00342 -0.04271 0.10105 0.00000 41 5S 0.01240 0.00858 -0.09753 0.02617 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00680 44 5PZ -0.00249 -0.00329 0.02462 -0.00414 0.00000 45 6D 0 0.00016 0.00018 0.01045 -0.00827 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00938 48 6D+2 -0.00018 0.00001 -0.00082 -0.00084 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00006 -0.00249 0.01351 -0.01209 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 -0.02875 53 7D+2 0.00001 0.00001 0.00113 -0.00151 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.52218 -0.49826 -0.22607 -0.11704 0.04230 1 1 N 1S 0.00000 -0.05531 0.00000 0.00000 0.02129 2 2S 0.00000 -0.08939 0.00000 0.00000 0.03609 3 2PX 0.17374 0.00000 0.00000 0.25355 0.00000 4 2PY 0.00000 0.00000 0.26813 0.00000 0.00000 5 2PZ 0.00000 -0.21872 0.00000 0.00000 0.05508 6 3S 0.00000 0.26014 0.00000 0.00000 -0.14275 7 3PX 0.26158 0.00000 0.00000 0.38233 0.00000 8 3PY 0.00000 0.00000 0.39911 0.00000 0.00000 9 3PZ 0.00000 -0.30777 0.00000 0.00000 0.03851 10 4S 0.00000 0.37833 0.00000 0.00000 -0.10976 11 4PX 0.16646 0.00000 0.00000 0.44847 0.00000 12 4PY 0.00000 0.00000 0.42044 0.00000 0.00000 13 4PZ 0.00000 -0.16089 0.00000 0.00000 0.25966 14 5S 0.00000 0.06831 0.00000 0.00000 4.11166 15 5PX 0.01345 0.00000 0.00000 0.19948 0.00000 16 5PY 0.00000 0.00000 0.11714 0.00000 0.00000 17 5PZ 0.00000 0.00336 0.00000 0.00000 1.31805 18 6D 0 0.00000 -0.01874 0.00000 0.00000 -0.00382 19 6D+1 0.01659 0.00000 0.00000 -0.00516 0.00000 20 6D-1 0.00000 0.00000 -0.00512 0.00000 0.00000 21 6D+2 0.00000 -0.00170 0.00000 0.00000 0.00029 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 -0.02537 0.00000 0.00000 -0.01106 24 7D+1 0.03501 0.00000 0.00000 -0.00851 0.00000 25 7D-1 0.00000 0.00000 -0.01029 0.00000 0.00000 26 7D+2 0.00000 -0.00279 0.00000 0.00000 0.00145 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 -0.01147 0.00000 0.00000 0.02467 29 2S 0.00000 -0.01825 0.00000 0.00000 0.04232 30 2PX 0.24146 0.00000 0.00000 -0.21269 0.00000 31 2PY 0.00000 0.00000 -0.22494 0.00000 0.00000 32 2PZ 0.00000 0.19666 0.00000 0.00000 -0.03290 33 3S 0.00000 0.04987 0.00000 0.00000 -0.17560 34 3PX 0.35893 0.00000 0.00000 -0.31486 0.00000 35 3PY 0.00000 0.00000 -0.32902 0.00000 0.00000 36 3PZ 0.00000 0.28150 0.00000 0.00000 -0.03739 37 4S 0.00000 0.11017 0.00000 0.00000 -0.09313 38 4PX 0.26903 0.00000 0.00000 -0.34969 0.00000 39 4PY 0.00000 0.00000 -0.34457 0.00000 0.00000 40 4PZ 0.00000 0.18953 0.00000 0.00000 -0.08406 41 5S 0.00000 0.00671 0.00000 0.00000 -3.36246 42 5PX 0.01145 0.00000 0.00000 -0.19262 0.00000 43 5PY 0.00000 0.00000 -0.12928 0.00000 0.00000 44 5PZ 0.00000 0.01611 0.00000 0.00000 1.10626 45 6D 0 0.00000 -0.01030 0.00000 0.00000 -0.00016 46 6D+1 -0.00968 0.00000 0.00000 -0.00474 0.00000 47 6D-1 0.00000 0.00000 -0.00449 0.00000 0.00000 48 6D+2 0.00000 -0.00028 0.00000 0.00000 0.00014 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 -0.01332 0.00000 0.00000 0.00065 51 7D+1 -0.03470 0.00000 0.00000 -0.01279 0.00000 52 7D-1 0.00000 0.00000 -0.01188 0.00000 0.00000 53 7D+2 0.00000 -0.00035 0.00000 0.00000 0.00093 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.08655 0.09579 0.09763 0.17113 0.19812 1 1 N 1S -0.03142 0.00000 0.00000 -0.01616 0.00000 2 2S -0.05066 0.00000 0.00000 -0.02473 0.00000 3 2PX 0.00000 0.00000 -0.11083 0.00000 0.00000 4 2PY 0.00000 -0.10416 0.00000 0.00000 0.03672 5 2PZ -0.02125 0.00000 0.00000 0.02708 0.00000 6 3S 0.14989 0.00000 0.00000 0.04000 0.00000 7 3PX 0.00000 0.00000 -0.12292 0.00000 0.00000 8 3PY 0.00000 -0.11058 0.00000 0.00000 0.07140 9 3PZ -0.00699 0.00000 0.00000 0.02975 0.00000 10 4S 0.41232 0.00000 0.00000 0.59318 0.00000 11 4PX 0.00000 0.00000 -0.40256 0.00000 0.00000 12 4PY 0.00000 -0.37516 0.00000 0.00000 0.08247 13 4PZ -0.31079 0.00000 0.00000 0.02002 0.00000 14 5S 0.40750 0.00000 0.00000 -1.14764 0.00000 15 5PX 0.00000 0.00000 1.17470 0.00000 0.00000 16 5PY 0.00000 1.22901 0.00000 0.00000 -1.52516 17 5PZ 1.47755 0.00000 0.00000 -1.43618 0.00000 18 6D 0 -0.00427 0.00000 0.00000 0.00830 0.00000 19 6D+1 0.00000 0.00000 -0.00518 0.00000 0.00000 20 6D-1 0.00000 -0.00495 0.00000 0.00000 -0.00291 21 6D+2 -0.00077 0.00000 0.00000 -0.00007 0.00000 22 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0.06106 0.06289 -0.00183 15 5PX 0.01077 0.00517 0.00560 -0.00043 16 5PY 0.03547 0.02856 0.00692 0.02164 17 5PZ 0.02196 0.01002 0.01194 -0.00193 18 6D 0 0.00795 0.00396 0.00399 -0.00002 19 6D+1 0.00346 0.00172 0.00174 -0.00002 20 6D-1 0.00372 0.00194 0.00178 0.00016 21 6D+2 0.00006 0.00001 0.00005 -0.00004 22 6D-2 0.00000 0.00000 0.00000 -0.00000 23 7D 0 0.01147 0.00630 0.00516 0.00114 24 7D+1 0.02536 0.01248 0.01287 -0.00039 25 7D-1 0.02585 0.01288 0.01298 -0.00010 26 7D+2 0.00017 0.00002 0.00015 -0.00014 27 7D-2 0.00000 0.00000 0.00000 -0.00000 28 2 O 1S 1.08407 0.54193 0.54214 -0.00021 29 2S 0.90903 0.45457 0.45446 0.00011 30 2PX 0.26309 0.13053 0.13256 -0.00204 31 2PY 0.36989 0.23560 0.13428 0.10132 32 2PZ 0.31850 0.15907 0.15943 -0.00036 33 3S 1.05937 0.53529 0.52408 0.01122 34 3PX 0.56573 0.28073 0.28501 -0.00428 35 3PY 0.74073 0.45302 0.28771 0.16531 36 3PZ 0.66103 0.32921 0.33183 -0.00262 37 4S 0.83805 0.41523 0.42282 -0.00760 38 4PX 0.41945 0.20593 0.21352 -0.00758 39 4PY 0.50146 0.27706 0.22440 0.05266 40 4PZ 0.23768 0.11609 0.12159 -0.00549 41 5S -0.09082 -0.04821 -0.04261 -0.00559 42 5PX 0.01177 0.00548 0.00629 -0.00080 43 5PY 0.01389 0.00429 0.00960 -0.00532 44 5PZ -0.01923 -0.01016 -0.00907 -0.00109 45 6D 0 0.00311 0.00154 0.00157 -0.00002 46 6D+1 0.00111 0.00056 0.00055 0.00001 47 6D-1 0.00132 0.00077 0.00055 0.00022 48 6D+2 0.00001 0.00000 0.00001 -0.00001 49 6D-2 0.00000 0.00000 0.00000 -0.00000 50 7D 0 0.00928 0.00461 0.00467 -0.00005 51 7D+1 0.01609 0.00789 0.00820 -0.00031 52 7D-1 0.01849 0.01025 0.00824 0.00202 53 7D+2 0.00004 0.00000 0.00004 -0.00004 54 7D-2 0.00000 0.00000 0.00000 -0.00000 Condensed to atoms (all electrons): 1 2 1 N 6.895533 0.171303 2 O 0.171303 7.761861 Atomic-Atomic Spin Densities. 1 2 1 N 1.003179 -0.292622 2 O -0.292622 0.582066 Mulliken charges and spin densities: 1 2 1 N -0.066836 0.710556 2 O 0.066836 0.289444 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.066836 0.710556 2 O 0.066836 0.289444 Electronic spatial extent (au): = 41.4313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1330 Tot= 0.1330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7319 YY= -10.9175 ZZ= -11.4648 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9729 YY= -0.2128 ZZ= -0.7601 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.8011 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5204 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9722 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.6912 YYYY= -9.6327 ZZZZ= -31.4961 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.8872 XXZZ= -6.1710 YYZZ= -7.3591 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.582463517535D+01 E-N=-3.575930970431D+02 KE= 1.295714293886D+02 Symmetry A1 KE= 1.185522329904D+02 Symmetry A2 KE= 2.389853207977D-35 Symmetry B1 KE= 4.203138057573D+00 Symmetry B2 KE= 6.816058340571D+00 Symmetry A1 SP= 1.421858424185D-14 Symmetry A2 SP=-6.603815373226D-36 Symmetry B1 SP=-1.700620906077D-15 Symmetry B2 SP= 1.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.272860 29.121119 2 O -14.461126 22.042947 3 O -1.262401 2.903871 4 O -0.699070 2.933778 5 O -0.548596 2.174963 6 O -0.522185 2.105913 7 O -0.498256 2.319030 8 O -0.226072 2.566160 9 V -0.117038 2.375198 10 V 0.042301 0.385809 11 V 0.086554 0.405911 12 V 0.095787 0.356558 13 V 0.097626 0.384855 14 V 0.171128 0.384209 15 V 0.198119 0.544365 16 V 0.201784 0.594617 17 V 0.319213 0.857709 18 V 0.394223 2.877832 19 V 0.710872 1.890937 20 V 0.716312 2.408595 21 V 0.720606 1.942156 22 V 0.895504 1.604307 23 V 0.896960 1.610907 24 V 0.921308 2.324638 25 V 0.974507 3.138051 26 V 0.993115 2.506580 27 V 0.997639 2.539433 28 V 1.102836 2.104752 29 V 1.103418 2.122929 30 V 1.443046 4.051478 31 V 1.513804 2.398176 32 V 1.515079 2.402067 33 V 1.803207 3.480821 34 V 2.043941 3.044897 35 V 2.044437 3.044957 36 V 2.405130 4.311754 37 V 3.709542 8.844010 38 V 3.725477 8.886346 39 V 4.172370 9.779720 40 V 4.585578 8.232442 41 V 4.595895 8.258633 42 V 4.608580 7.153968 43 V 4.613016 7.183290 44 V 4.659639 8.113014 45 V 4.965458 10.744320 46 V 4.974087 10.753311 47 V 5.957808 11.952655 48 V 6.593702 10.146460 49 V 6.595886 10.146629 50 V 6.828474 10.380767 51 V 6.833426 10.382521 52 V 7.112821 10.804340 53 V 35.456785 89.041704 54 V 49.766634 123.705033 Orbital energies and kinetic energies (beta): 1 2 1 O -19.262404 29.137528 2 O -14.445343 22.068836 3 O -1.241323 2.880248 4 O -0.662831 2.893658 5 O -0.512289 2.097225 6 O -0.476138 2.074936 7 O -0.473381 2.251218 8 V -0.101750 2.318422 9 V -0.062003 2.189412 10 V 0.044165 0.385869 11 V 0.089356 0.401153 12 V 0.098608 0.396739 13 V 0.105008 0.428568 14 V 0.171649 0.387954 15 V 0.202430 0.607680 16 V 0.207453 0.649109 17 V 0.320972 0.842386 18 V 0.411897 2.829170 19 V 0.724299 2.463372 20 V 0.728223 1.960634 21 V 0.753160 1.995552 22 V 0.918329 1.778627 23 V 0.921579 1.601951 24 V 0.928706 2.197591 25 V 0.994929 3.167322 26 V 1.000855 2.546950 27 V 1.018844 2.558110 28 V 1.106690 2.126516 29 V 1.134250 2.141866 30 V 1.452556 4.072705 31 V 1.536031 2.391501 32 V 1.536449 2.396053 33 V 1.815436 3.489096 34 V 2.047084 3.045661 35 V 2.070403 3.046580 36 V 2.416658 4.329061 37 V 3.738781 8.892324 38 V 3.779320 8.900831 39 V 4.184347 9.790758 40 V 4.603693 8.270184 41 V 4.639468 8.312461 42 V 4.659687 7.586464 43 V 4.677095 7.159634 44 V 4.699466 7.719313 45 V 4.981401 10.745492 46 V 5.014442 10.709020 47 V 5.969416 11.940811 48 V 6.632878 10.150574 49 V 6.633197 10.149824 50 V 6.837270 10.382980 51 V 6.865712 10.384365 52 V 7.129095 10.802012 53 V 35.472922 89.028349 54 V 49.776862 123.696785 Total kinetic energy from orbitals= 1.295714293886D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.04070 13.15188 4.69292 4.38699 2 O(17) 0.02723 -16.50514 -5.88945 -5.50552 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.960286 1.947255 -0.986969 2 Atom -0.993315 1.847108 -0.853792 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 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 -0.9870 -38.065 -13.583 -12.697 0.0000 0.0000 1.0000 1 N(14) Bbb -0.9603 -37.036 -13.215 -12.354 1.0000 0.0000 0.0000 Bcc 1.9473 75.101 26.798 25.051 -0.0000 1.0000 0.0000 Baa -0.9933 71.876 25.647 23.975 1.0000 0.0000 0.0000 2 O(17) Bbb -0.8538 61.780 22.045 20.608 0.0000 0.0000 1.0000 Bcc 1.8471 -133.655 -47.692 -44.583 -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: ON nitric oxide Storage needed: 9084 in NPA, 11857 in NBO (********** available) GSVD: LWork= 746 too small for GESVD, short by 3315 words or 3315 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99984 2 N 1 S Val( 2S) 1.69808 3 N 1 S Ryd( 3S) 0.02807 4 N 1 S Ryd( 4S) 0.00024 5 N 1 S Ryd( 5S) 0.00000 6 N 1 px Val( 2p) 0.68082 7 N 1 px Ryd( 3p) 0.00009 8 N 1 px Ryd( 5p) 0.00001 9 N 1 px Ryd( 4p) 0.00001 10 N 1 py Val( 2p) 1.30693 11 N 1 py Ryd( 3p) 0.01065 12 N 1 py Ryd( 4p) 0.00008 13 N 1 py Ryd( 5p) 0.00002 14 N 1 pz Val( 2p) 1.06859 15 N 1 pz Ryd( 3p) 0.00960 16 N 1 pz Ryd( 4p) 0.00029 17 N 1 pz Ryd( 5p) 0.00009 18 N 1 dxy Ryd( 3d) 0.00000 19 N 1 dxy Ryd( 4d) 0.00000 20 N 1 dxz Ryd( 3d) 0.00182 21 N 1 dxz Ryd( 4d) 0.00002 22 N 1 dyz Ryd( 3d) 0.00160 23 N 1 dyz Ryd( 4d) 0.00001 24 N 1 dx2y2 Ryd( 3d) 0.00020 25 N 1 dx2y2 Ryd( 4d) 0.00003 26 N 1 dz2 Ryd( 3d) 0.00154 27 N 1 dz2 Ryd( 4d) 0.00011 28 O 2 S Cor( 1S) 1.99981 29 O 2 S Val( 2S) 1.73378 30 O 2 S Ryd( 3S) 0.01331 31 O 2 S Ryd( 4S) 0.00016 32 O 2 S Ryd( 5S) 0.00000 33 O 2 px Val( 2p) 1.30976 34 O 2 px Ryd( 3p) 0.00001 35 O 2 px Ryd( 5p) 0.00000 36 O 2 px Ryd( 4p) 0.00001 37 O 2 py Val( 2p) 1.66894 38 O 2 py Ryd( 3p) 0.00528 39 O 2 py Ryd( 5p) 0.00001 40 O 2 py Ryd( 4p) 0.00001 41 O 2 pz Val( 2p) 1.43452 42 O 2 pz Ryd( 3p) 0.00202 43 O 2 pz Ryd( 4p) 0.00009 44 O 2 pz Ryd( 5p) 0.00005 45 O 2 dxy Ryd( 4d) 0.00000 46 O 2 dxy Ryd( 3d) 0.00000 47 O 2 dxz Ryd( 3d) 0.00742 48 O 2 dxz Ryd( 4d) 0.00002 49 O 2 dyz Ryd( 3d) 0.00641 50 O 2 dyz Ryd( 4d) 0.00005 51 O 2 dx2y2 Ryd( 3d) 0.00006 52 O 2 dx2y2 Ryd( 4d) 0.00000 53 O 2 dz2 Ryd( 3d) 0.00949 54 O 2 dz2 Ryd( 4d) 0.00004 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.19126 1.99984 4.75441 0.05448 6.80874 O 2 -0.19126 1.99981 6.14700 0.04445 8.19126 ======================================================================= * Total * 0.00000 3.99965 10.90141 0.09894 15.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9913% of 4) Valence 10.90141 ( 99.1037% of 11) Natural Minimal Basis 14.90106 ( 99.3404% of 15) Natural Rydberg Basis 0.09894 ( 0.6596% of 15) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.70)2p( 3.06)3S( 0.03)3p( 0.02)3d( 0.01) O 2 [core]2S( 1.73)2p( 4.41)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) 0.99992 -14.31631 2 N 1 S Val( 2S) 0.85443 -0.71676 3 N 1 S Ryd( 3S) 0.01376 0.66901 4 N 1 S Ryd( 4S) 0.00012 0.68679 5 N 1 S Ryd( 5S) 0.00000 34.78672 6 N 1 px Val( 2p) 0.34737 -0.24336 7 N 1 px Ryd( 3p) 0.00007 0.55415 8 N 1 px Ryd( 4p) 0.00001 1.90786 9 N 1 px Ryd( 5p) 0.00001 2.11420 10 N 1 py Val( 2p) 0.98993 -0.33481 11 N 1 py Ryd( 3p) 0.01065 0.54041 12 N 1 py Ryd( 4p) 0.00008 1.89696 13 N 1 py Ryd( 5p) 0.00001 2.11066 14 N 1 pz Val( 2p) 0.53098 -0.16705 15 N 1 pz Ryd( 3p) 0.00478 0.61943 16 N 1 pz Ryd( 4p) 0.00014 2.06197 17 N 1 pz Ryd( 5p) 0.00005 2.22111 18 N 1 dxy Ryd( 3d) 0.00000 2.42088 19 N 1 dxy Ryd( 4d) 0.00000 3.25233 20 N 1 dxz Ryd( 3d) 0.00091 2.75181 21 N 1 dxz Ryd( 4d) 0.00001 3.71033 22 N 1 dyz Ryd( 3d) 0.00069 2.74301 23 N 1 dyz Ryd( 4d) 0.00000 3.70766 24 N 1 dx2y2 Ryd( 3d) 0.00003 2.42563 25 N 1 dx2y2 Ryd( 4d) 0.00000 3.25546 26 N 1 dz2 Ryd( 3d) 0.00082 3.08985 27 N 1 dz2 Ryd( 4d) 0.00005 4.12340 28 O 2 S Cor( 1S) 0.99990 -19.06912 29 O 2 S Val( 2S) 0.86931 -0.99952 30 O 2 S Ryd( 3S) 0.00636 0.56792 31 O 2 S Ryd( 4S) 0.00009 1.87011 32 O 2 S Ryd( 5S) 0.00000 49.15544 33 O 2 px Val( 2p) 0.64800 -0.36864 34 O 2 px Ryd( 3p) 0.00001 0.54067 35 O 2 px Ryd( 4p) 0.00000 0.65565 36 O 2 px Ryd( 5p) 0.00000 4.83816 37 O 2 py Val( 2p) 0.99088 -0.42149 38 O 2 py Ryd( 3p) 0.00512 0.53717 39 O 2 py Ryd( 4p) 0.00001 0.65656 40 O 2 py Ryd( 5p) 0.00000 4.82972 41 O 2 pz Val( 2p) 0.71343 -0.37717 42 O 2 pz Ryd( 4p) 0.00101 0.72770 43 O 2 pz Ryd( 3p) 0.00005 0.72677 44 O 2 pz Ryd( 5p) 0.00002 5.43839 45 O 2 dxy Ryd( 3d) 0.00000 1.43185 46 O 2 dxy Ryd( 4d) 0.00000 6.50653 47 O 2 dxz Ryd( 3d) 0.00361 1.52253 48 O 2 dxz Ryd( 4d) 0.00001 6.67132 49 O 2 dyz Ryd( 3d) 0.00258 1.52617 50 O 2 dyz Ryd( 4d) 0.00005 6.66753 51 O 2 dx2y2 Ryd( 3d) 0.00000 1.43266 52 O 2 dx2y2 Ryd( 4d) 0.00000 6.50859 53 O 2 dz2 Ryd( 3d) 0.00471 2.18867 54 O 2 dz2 Ryd( 4d) 0.00002 6.92052 WARNING: Population inversion found on atom O 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.25482 0.99992 2.72271 0.03219 3.75482 O 2 -0.24518 0.99990 3.22162 0.02366 4.24518 ======================================================================= * Total * -0.50000 1.99982 5.94433 0.05585 8.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9912% of 2) Valence 5.94433 ( 99.0721% of 6) Natural Minimal Basis 7.94415 ( 99.3019% of 8) Natural Rydberg Basis 0.05585 ( 0.6981% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.85)2p( 1.87)3S( 0.01)3p( 0.02) O 2 [core]2S( 0.87)2p( 2.35)3S( 0.01)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 7.98490 0.01510 2 2 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 5.98507 ( 99.751% of 6) ================== ============================ Total Lewis 7.98490 ( 99.811% of 8) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 8) Rydberg non-Lewis 0.01510 ( 0.189% of 8) ================== ============================ Total non-Lewis 0.01510 ( 0.189% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - O 2 ( 40.34%) 0.6352* N 1 s( 26.24%)p 2.81( 73.61%)d 0.01( 0.15%) 0.0000 0.4839 -0.1679 -0.0058 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8523 -0.0986 0.0038 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0016 0.0371 0.0108 ( 59.66%) 0.7724* O 2 s( 32.40%)p 2.07( 66.92%)d 0.02( 0.68%) -0.0000 0.5621 -0.0892 -0.0044 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8172 0.0381 0.0012 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 -0.0008 0.0822 0.0044 2. (1.00000) BD ( 2) N 1 - O 2 ( 34.84%) 0.5902* N 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0142 -0.0044 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0510 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 65.16%) 0.8072* O 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0039 0.0017 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0744 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99992) CR ( 1) N 1 s(100.00%) 1.0000 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 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. (0.99990) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -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. (0.99927) LP ( 1) N 1 s( 76.16%)p 0.31( 23.81%)d 0.00( 0.03%) -0.0001 0.8721 0.0328 0.0025 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4879 0.0008 0.0073 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.0009 -0.0161 -0.0012 6. (0.99477) LP ( 2) N 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 0.0685 0.0067 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0117 -0.0021 0.0000 0.0000 0.0000 0.0000 7. (0.99763) LP ( 1) O 2 s( 68.36%)p 0.46( 31.58%)d 0.00( 0.06%) -0.0002 0.8261 0.0338 0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5620 -0.0021 0.0015 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 -0.0009 -0.0248 -0.0025 8. (0.99340) LP ( 2) O 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0272 -0.0017 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0421 0.0050 0.0000 0.0000 0.0000 0.0000 9. (0.00660) RY*( 1) N 1 s( 0.00%)p 1.00( 91.55%)d 0.09( 8.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0624 0.9514 0.0736 -0.0310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2907 -0.0031 0.0000 0.0000 0.0000 0.0000 10. (0.00243) RY*( 2) N 1 s( 57.89%)p 0.72( 41.92%)d 0.00( 0.19%) 0.0000 0.0702 0.7325 -0.1932 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1735 0.5919 -0.1837 0.0711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 -0.0079 -0.0310 0.0203 11. (0.00003) RY*( 3) N 1 s( 48.43%)p 0.89( 43.04%)d 0.18( 8.54%) 12. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 7) N 1 s( 76.04%)p 0.25( 19.22%)d 0.06( 4.74%) 16. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(10) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 19. (0.00000) RY*(11) N 1 s( 1.45%)p67.55( 98.26%)d 0.20( 0.29%) 20. (0.00000) RY*(12) N 1 s( 9.01%)p 9.99( 89.97%)d 0.11( 1.02%) 21. (0.00000) RY*(13) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(15) N 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 24. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(17) N 1 s( 0.00%)p 1.00( 8.46%)d10.82( 91.54%) 26. (0.00000) RY*(18) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(19) N 1 s( 0.15%)p 0.21( 0.03%)d99.99( 99.82%) 28. (0.00000) RY*(20) N 1 s( 0.03%)p 0.34( 0.01%)d99.99( 99.95%) 29. (0.00000) RY*(21) N 1 s( 3.41%)p 2.60( 8.85%)d25.76( 87.74%) 30. (0.00000) RY*(22) N 1 s( 1.21%)p 1.03( 1.25%)d80.42( 97.54%) 31. (0.00523) RY*( 1) O 2 s( 0.00%)p 1.00( 83.86%)d 0.19( 16.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9153 -0.0274 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3963 0.0656 0.0000 0.0000 0.0000 0.0000 32. (0.00076) RY*( 2) O 2 s( 71.81%)p 0.32( 22.84%)d 0.07( 5.35%) -0.0000 0.0319 0.7880 -0.3100 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1045 -0.3954 -0.2467 -0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0079 0.0103 -0.2308 -0.0093 33. (0.00004) RY*( 3) O 2 s( 25.33%)p 1.52( 38.53%)d 1.43( 36.14%) 34. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 36. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*( 7) O 2 s( 82.87%)p 0.00( 0.13%)d 0.21( 17.00%) 38. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 9) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*(10) O 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 41. (0.00000) RY*(11) O 2 s( 8.26%)p11.03( 91.06%)d 0.08( 0.68%) 42. (0.00000) RY*(12) O 2 s( 0.08%)p99.99( 99.89%)d 0.34( 0.03%) 43. (0.00000) RY*(13) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 46. (0.00000) RY*(16) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 15.95%)d 5.27( 84.05%) 48. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 49. (0.00000) RY*(19) O 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*(20) O 2 s( 0.01%)p 0.11( 0.00%)d99.99( 99.98%) 51. (0.00000) RY*(21) O 2 s( 10.86%)p 4.51( 49.02%)d 3.69( 40.12%) 52. (0.00000) RY*(22) O 2 s( 0.03%)p 0.37( 0.01%)d99.99( 99.96%) 53. (0.00000) BD*( 1) N 1 - O 2 ( 59.66%) 0.7724* N 1 s( 26.24%)p 2.81( 73.61%)d 0.01( 0.15%) ( 40.34%) -0.6352* O 2 s( 32.40%)p 2.07( 66.92%)d 0.02( 0.68%) 54. (0.00000) BD*( 2) N 1 - O 2 ( 65.16%) 0.8072* N 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) ( 34.84%) -0.5902* O 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 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 ======================================================================================== 2. BD ( 2) N 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 6. LP ( 2) N 1 -- -- 90.0 90.0 -- -- -- -- 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 90.0 -- -- -- -- 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 3. CR ( 1) N 1 / 32. RY*( 2) O 2 0.60 14.89 0.119 3. CR ( 1) N 1 / 33. RY*( 3) O 2 0.36 15.29 0.093 4. CR ( 1) O 2 / 10. RY*( 2) N 1 1.60 19.91 0.226 4. CR ( 1) O 2 / 11. RY*( 3) N 1 0.37 19.92 0.109 5. LP ( 1) N 1 / 32. RY*( 2) O 2 0.81 1.27 0.040 6. LP ( 2) N 1 / 31. RY*( 1) O 2 3.34 1.00 0.073 6. LP ( 2) N 1 / 38. RY*( 8) O 2 0.41 1.02 0.026 7. LP ( 1) O 2 / 10. RY*( 2) N 1 3.31 1.71 0.095 8. LP ( 2) O 2 / 9. RY*( 1) N 1 4.64 1.10 0.090 8. LP ( 2) O 2 / 25. RY*( 17) N 1 0.57 2.97 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NO) 1. BD ( 1) N 1 - O 2 1.00000 -1.22689 2. BD ( 2) N 1 - O 2 1.00000 -0.52218 3. CR ( 1) N 1 0.99992 -14.31648 32(v),33(v) 4. CR ( 1) O 2 0.99990 -19.06967 10(v),11(v) 5. LP ( 1) N 1 0.99927 -0.69979 32(v) 6. LP ( 2) N 1 0.99477 -0.33795 31(v),38(v) 7. LP ( 1) O 2 0.99763 -0.87135 10(v) 8. LP ( 2) O 2 0.99340 -0.42409 9(v),25(v) 9. RY*( 1) N 1 0.00660 0.67319 10. RY*( 2) N 1 0.00243 0.84043 11. RY*( 3) N 1 0.00003 0.84664 12. RY*( 4) N 1 0.00000 0.55194 13. RY*( 5) N 1 0.00000 1.90806 14. RY*( 6) N 1 0.00000 2.11423 15. RY*( 7) N 1 0.00000 1.05052 16. RY*( 8) N 1 0.00000 1.96514 17. RY*( 9) N 1 0.00000 2.10829 18. RY*( 10) N 1 0.00000 34.87782 19. RY*( 11) N 1 0.00000 1.85879 20. RY*( 12) N 1 0.00000 2.08648 21. RY*( 13) N 1 0.00000 2.42088 22. RY*( 14) N 1 0.00000 3.25233 23. RY*( 15) N 1 0.00000 2.74817 24. RY*( 16) N 1 0.00000 3.71003 25. RY*( 17) N 1 0.00000 2.54994 26. RY*( 18) N 1 0.00000 3.70530 27. RY*( 19) N 1 0.00000 2.42306 28. RY*( 20) N 1 0.00000 3.25744 29. RY*( 21) N 1 0.00000 2.75573 30. RY*( 22) N 1 0.00000 3.88777 31. RY*( 1) O 2 0.00523 0.66201 32. RY*( 2) O 2 0.00076 0.57447 33. RY*( 3) O 2 0.00004 0.97150 34. RY*( 4) O 2 0.00000 0.54040 35. RY*( 5) O 2 0.00000 0.65570 36. RY*( 6) O 2 0.00000 4.83818 37. RY*( 7) O 2 0.00000 2.38578 38. RY*( 8) O 2 0.00000 0.68012 39. RY*( 9) O 2 0.00000 4.83110 40. RY*( 10) O 2 0.00000 49.16694 41. RY*( 11) O 2 0.00000 0.71864 42. RY*( 12) O 2 0.00000 5.43368 43. RY*( 13) O 2 0.00000 1.43185 44. RY*( 14) O 2 0.00000 6.50653 45. RY*( 15) O 2 0.00000 1.52419 46. RY*( 16) O 2 0.00000 6.67119 47. RY*( 17) O 2 0.00000 1.42950 48. RY*( 18) O 2 0.00000 6.61701 49. RY*( 19) O 2 0.00000 1.43246 50. RY*( 20) O 2 0.00000 6.50766 51. RY*( 21) O 2 0.00000 1.40266 52. RY*( 22) O 2 0.00000 6.92437 53. BD*( 1) N 1 - O 2 0.00000 0.61155 54. BD*( 2) N 1 - O 2 0.00000 -0.08524 ------------------------------- Total Lewis 7.98490 ( 99.8112%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01510 ( 0.1888%) ------------------------------- Total unit 1 8.00000 (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) 0.99992 -14.30204 2 N 1 S Val( 2S) 0.84365 -0.66238 3 N 1 S Ryd( 4S) 0.01431 0.68957 4 N 1 S Ryd( 3S) 0.00011 0.68867 5 N 1 S Ryd( 5S) 0.00000 34.80265 6 N 1 px Val( 2p) 0.33345 -0.22217 7 N 1 px Ryd( 3p) 0.00002 0.56212 8 N 1 px Ryd( 4p) 0.00000 1.91595 9 N 1 px Ryd( 5p) 0.00001 2.11916 10 N 1 py Val( 2p) 0.31699 -0.17204 11 N 1 py Ryd( 3p) 0.00001 0.58690 12 N 1 py Ryd( 4p) 0.00000 1.94060 13 N 1 py Ryd( 5p) 0.00001 2.13727 14 N 1 pz Val( 2p) 0.53761 -0.15101 15 N 1 pz Ryd( 3p) 0.00481 0.62524 16 N 1 pz Ryd( 4p) 0.00015 2.06908 17 N 1 pz Ryd( 5p) 0.00004 2.22512 18 N 1 dxy Ryd( 3d) 0.00000 2.48581 19 N 1 dxy Ryd( 4d) 0.00000 3.28902 20 N 1 dxz Ryd( 3d) 0.00092 2.75973 21 N 1 dxz Ryd( 4d) 0.00001 3.71510 22 N 1 dyz Ryd( 3d) 0.00090 2.79496 23 N 1 dyz Ryd( 4d) 0.00001 3.74321 24 N 1 dx2y2 Ryd( 3d) 0.00017 2.48554 25 N 1 dx2y2 Ryd( 4d) 0.00003 3.28884 26 N 1 dz2 Ryd( 3d) 0.00072 3.10902 27 N 1 dz2 Ryd( 4d) 0.00006 4.13999 28 O 2 S Cor( 1S) 0.99990 -19.05965 29 O 2 S Val( 2S) 0.86446 -0.96806 30 O 2 S Ryd( 3S) 0.00695 0.57476 31 O 2 S Ryd( 4S) 0.00007 1.87732 32 O 2 S Ryd( 5S) 0.00000 49.16556 33 O 2 px Val( 2p) 0.66176 -0.36182 34 O 2 px Ryd( 3p) 0.00000 0.54320 35 O 2 px Ryd( 4p) 0.00000 0.65601 36 O 2 px Ryd( 5p) 0.00000 4.84460 37 O 2 py Val( 2p) 0.67807 -0.32962 38 O 2 py Ryd( 3p) 0.00016 0.55984 39 O 2 py Ryd( 4p) 0.00000 0.66284 40 O 2 py Ryd( 5p) 0.00001 4.87469 41 O 2 pz Val( 2p) 0.72109 -0.36854 42 O 2 pz Ryd( 4p) 0.00101 0.73040 43 O 2 pz Ryd( 3p) 0.00004 0.72905 44 O 2 pz Ryd( 5p) 0.00003 5.44757 45 O 2 dxy Ryd( 3d) 0.00000 1.45003 46 O 2 dxy Ryd( 4d) 0.00000 6.54304 47 O 2 dxz Ryd( 3d) 0.00381 1.52422 48 O 2 dxz Ryd( 4d) 0.00001 6.67490 49 O 2 dyz Ryd( 3d) 0.00383 1.54827 50 O 2 dyz Ryd( 4d) 0.00001 6.70298 51 O 2 dx2y2 Ryd( 3d) 0.00006 1.45000 52 O 2 dx2y2 Ryd( 4d) 0.00000 6.54299 53 O 2 dz2 Ryd( 3d) 0.00478 2.19960 54 O 2 dz2 Ryd( 4d) 0.00002 6.93552 WARNING: Population inversion found on atom N 1 Population inversion found on atom O 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.44608 0.99992 2.03171 0.02229 3.05392 O 2 0.05392 0.99990 2.92538 0.02079 3.94608 ======================================================================= * Total * 0.50000 1.99983 4.95709 0.04309 7.00000 Natural Population -------------------------------------------------------- Core 1.99983 ( 99.9913% of 2) Valence 4.95709 ( 99.1417% of 5) Natural Minimal Basis 6.95691 ( 99.3845% of 7) Natural Rydberg Basis 0.04309 ( 0.6155% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.84)2p( 1.19)4S( 0.01) O 2 [core]2S( 0.86)2p( 2.06)3S( 0.01)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 6.99589 0.00411 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99983 ( 99.991% of 2) Valence Lewis 4.99606 ( 99.921% of 5) ================== ============================ Total Lewis 6.99589 ( 99.941% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00411 ( 0.059% of 7) ================== ============================ Total non-Lewis 0.00411 ( 0.059% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - O 2 ( 40.01%) 0.6326* N 1 s( 27.68%)p 2.61( 72.15%)d 0.01( 0.17%) -0.0000 0.4993 -0.1658 -0.0039 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8439 -0.0967 0.0045 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0004 0.0396 0.0121 ( 59.99%) 0.7745* O 2 s( 33.71%)p 1.95( 65.58%)d 0.02( 0.71%) -0.0000 0.5742 -0.0864 -0.0020 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8090 0.0367 0.0007 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 0.0006 0.0840 0.0053 2. (1.00000) BD ( 2) N 1 - O 2 ( 33.44%) 0.5783* N 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0079 -0.0032 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0523 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 66.56%) 0.8158* O 2 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 0.0023 0.0016 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0757 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.00000) BD ( 3) N 1 - O 2 ( 31.79%) 0.5638* N 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0054 0.0011 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0533 -0.0053 0.0000 0.0000 0.0000 0.0000 ( 68.21%) 0.8259* O 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 0.0155 -0.0015 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0749 0.0034 0.0000 0.0000 0.0000 0.0000 4. (0.99992) CR ( 1) N 1 s(100.00%) 1.0000 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 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. (0.99990) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 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. (0.99875) LP ( 1) N 1 s( 74.67%)p 0.34( 25.31%)d 0.00( 0.03%) -0.0001 0.8630 0.0430 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5029 -0.0093 0.0069 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0050 -0.0091 -0.0017 7. (0.99732) LP ( 1) O 2 s( 67.00%)p 0.49( 32.94%)d 0.00( 0.06%) -0.0002 0.8176 0.0390 0.0014 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5739 0.0020 0.0011 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.0012 -0.0225 -0.0014 8. (0.00274) RY*( 1) N 1 s( 57.43%)p 0.73( 42.18%)d 0.01( 0.39%) -0.0000 0.0715 0.7315 -0.1848 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1723 0.5959 -0.1831 0.0587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0314 0.0111 -0.0519 0.0110 9. (0.00003) RY*( 2) N 1 s( 48.64%)p 0.91( 44.42%)d 0.14( 6.95%) 10. (0.00000) RY*( 3) N 1 s( 99.96%)p 0.00( 0.03%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY*(10) N 1 s( 80.41%)p 0.21( 16.86%)d 0.03( 2.73%) 18. (0.00000) RY*(11) N 1 s( 1.11%)p89.06( 98.72%)d 0.16( 0.17%) 19. (0.00000) RY*(12) N 1 s( 7.38%)p12.46( 91.97%)d 0.09( 0.65%) 20. (0.00000) RY*(13) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) N 1 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 23. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(17) N 1 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 25. (0.00000) RY*(18) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(19) N 1 s( 0.04%)p 3.09( 0.13%)d99.99( 99.83%) 27. (0.00000) RY*(20) N 1 s( 0.01%)p 3.46( 0.04%)d99.99( 99.94%) 28. (0.00000) RY*(21) N 1 s( 2.02%)p 3.68( 7.42%)d44.92( 90.56%) 29. (0.00000) RY*(22) N 1 s( 0.65%)p 1.18( 0.77%)d99.99( 98.57%) 30. (0.00128) RY*( 1) O 2 s( 79.57%)p 0.23( 18.66%)d 0.02( 1.76%) -0.0000 0.0274 0.8638 -0.2210 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1011 -0.3777 -0.1764 0.0516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0572 -0.0267 -0.1131 -0.0292 31. (0.00005) RY*( 2) O 2 s( 13.86%)p 2.50( 34.62%)d 3.72( 51.52%) 32. (0.00000) RY*( 3) O 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 33. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 36. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*( 9) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY*(10) O 2 s( 7.31%)p 7.08( 51.79%)d 5.59( 40.90%) 40. (0.00000) RY*(11) O 2 s( 3.10%)p31.26( 96.82%)d 0.03( 0.08%) 41. (0.00000) RY*(12) O 2 s( 0.46%)p99.99( 99.36%)d 0.40( 0.18%) 42. (0.00000) RY*(13) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 45. (0.00000) RY*(16) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%) 47. (0.00000) RY*(18) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(19) O 2 s( 0.83%)p 0.25( 0.20%)d99.99( 98.97%) 49. (0.00000) RY*(20) O 2 s( 0.11%)p 0.07( 0.01%)d99.99( 99.88%) 50. (0.00000) RY*(21) O 2 s( 93.91%)p 0.00( 0.01%)d 0.06( 6.09%) 51. (0.00000) RY*(22) O 2 s( 0.14%)p 0.08( 0.01%)d99.99( 99.85%) 52. (0.00000) BD*( 1) N 1 - O 2 ( 59.99%) 0.7745* N 1 s( 27.68%)p 2.61( 72.15%)d 0.01( 0.17%) ( 40.01%) -0.6326* O 2 s( 33.71%)p 1.95( 65.58%)d 0.02( 0.71%) 53. (0.00000) BD*( 2) N 1 - O 2 ( 66.56%) 0.8158* N 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) ( 33.44%) -0.5783* O 2 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.57%) 54. (0.00000) BD*( 3) N 1 - O 2 ( 68.21%) 0.8259* N 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) ( 31.79%) -0.5638* O 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 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 ======================================================================================== 2. BD ( 2) N 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 180.0 0.0 -- -- -- -- 7. LP ( 1) O 2 -- -- 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 4. CR ( 1) N 1 / 30. RY*( 1) O 2 0.53 14.83 0.112 4. CR ( 1) N 1 / 31. RY*( 2) O 2 0.41 15.53 0.100 5. CR ( 1) O 2 / 8. RY*( 1) N 1 1.62 19.90 0.227 5. CR ( 1) O 2 / 9. RY*( 2) N 1 0.34 19.81 0.104 6. LP ( 1) N 1 / 30. RY*( 1) O 2 1.17 1.18 0.047 7. LP ( 1) O 2 / 8. RY*( 1) N 1 3.61 1.67 0.098 7. LP ( 1) O 2 / 19. RY*( 12) N 1 0.25 2.93 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NO) 1. BD ( 1) N 1 - O 2 1.00000 -1.22689 2. BD ( 2) N 1 - O 2 1.00000 -0.51229 3. BD ( 3) N 1 - O 2 1.00000 -0.47614 4. CR ( 1) N 1 0.99992 -14.30222 30(v),31(v) 5. CR ( 1) O 2 0.99990 -19.06022 8(v),9(v) 6. LP ( 1) N 1 0.99875 -0.64895 30(v) 7. LP ( 1) O 2 0.99732 -0.83644 8(v),19(v) 8. RY*( 1) N 1 0.00274 0.83718 9. RY*( 2) N 1 0.00003 0.75225 10. RY*( 3) N 1 0.00000 34.90870 11. RY*( 4) N 1 0.00000 0.56080 12. RY*( 5) N 1 0.00000 1.91611 13. RY*( 6) N 1 0.00000 2.11918 14. RY*( 7) N 1 0.00000 0.58791 15. RY*( 8) N 1 0.00000 1.94054 16. RY*( 9) N 1 0.00000 2.13723 17. RY*( 10) N 1 0.00000 1.00469 18. RY*( 11) N 1 0.00000 1.84502 19. RY*( 12) N 1 0.00000 2.09837 20. RY*( 13) N 1 0.00000 2.48581 21. RY*( 14) N 1 0.00000 3.28902 22. RY*( 15) N 1 0.00000 2.75575 23. RY*( 16) N 1 0.00000 3.71476 24. RY*( 17) N 1 0.00000 2.79071 25. RY*( 18) N 1 0.00000 3.74291 26. RY*( 19) N 1 0.00000 2.48308 27. RY*( 20) N 1 0.00000 3.29027 28. RY*( 21) N 1 0.00000 2.85183 29. RY*( 22) N 1 0.00000 3.99621 30. RY*( 1) O 2 0.00128 0.53262 31. RY*( 2) O 2 0.00005 1.22755 32. RY*( 3) O 2 0.00000 49.16391 33. RY*( 4) O 2 0.00000 0.54335 34. RY*( 5) O 2 0.00000 0.65606 35. RY*( 6) O 2 0.00000 4.84462 36. RY*( 7) O 2 0.00000 0.56107 37. RY*( 8) O 2 0.00000 0.66279 38. RY*( 9) O 2 0.00000 4.87470 39. RY*( 10) O 2 0.00000 1.38905 40. RY*( 11) O 2 0.00000 0.70540 41. RY*( 12) O 2 0.00000 5.43183 42. RY*( 13) O 2 0.00000 1.45003 43. RY*( 14) O 2 0.00000 6.54304 44. RY*( 15) O 2 0.00000 1.52611 45. RY*( 16) O 2 0.00000 6.67475 46. RY*( 17) O 2 0.00000 1.55031 47. RY*( 18) O 2 0.00000 6.70283 48. RY*( 19) O 2 0.00000 1.44146 49. RY*( 20) O 2 0.00000 6.54027 50. RY*( 21) O 2 0.00000 2.26759 51. RY*( 22) O 2 0.00000 6.93495 52. BD*( 1) N 1 - O 2 0.00000 0.63728 53. BD*( 2) N 1 - O 2 0.00000 -0.06822 54. BD*( 3) N 1 - O 2 0.00000 -0.02495 ------------------------------- Total Lewis 6.99589 ( 99.9413%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00411 ( 0.0587%) ------------------------------- Total unit 1 7.00000 (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)\N1O1(2)\ESSELMAN\04-Jul-2 026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\ON nitric oxide\\0,2\N\O,1,1.147506\\Version=ES64L-G16RevC.01\HF=-129.9342661\S 2=0.753177\S2-1=0.\S2A=0.750007\RMSD=3.522e-09\Dipole=0.,0.,0.0523372\ Quadrupole=0.7233028,-0.1582174,-0.5650854,0.,0.,0.\PG=C*V [C*(N1O1)]\ \@ The archive entry for this job was punched. IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 9.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 4 21:20:33 2026.