Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385021/Gau-97729.inp" -scrdir="/scratch/webmo-1704971/385021/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 97730. 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 12-May-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(+1) nitronium ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N O 1 B1 O 1 B2 2 A1 Variables: B1 1.11833 B2 1.11833 A1 180. 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 1.118334 3 8 0 0.000000 0.000000 -1.118334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.118334 0.000000 3 O 1.118334 2.236668 0.000000 Stoichiometry NO2(1+) Framework group D*H[O(N),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.000000 2 8 0 0.000000 0.000000 1.118334 3 8 0 0.000000 0.000000 -1.118334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.6317121 12.6317121 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 26 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 10 symmetry adapted basis functions of B3U symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 68.1384258839 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= 4.03D-04 NBF= 22 4 8 8 2 17 10 10 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 8 8 2 17 10 10 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: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=20089667. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -204.783144625 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (SGU) (SGG) (PIG) (PIG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.65712 -19.65710 -14.99201 -1.72383 -1.61768 Alpha occ. eigenvalues -- -1.01438 -0.98758 -0.98758 -0.94961 -0.76784 Alpha occ. eigenvalues -- -0.76784 Alpha virt. eigenvalues -- -0.41618 -0.41618 -0.28783 -0.12403 -0.12237 Alpha virt. eigenvalues -- -0.12237 -0.11001 -0.04260 -0.01715 -0.01715 Alpha virt. eigenvalues -- 0.03707 0.08957 0.08957 0.10941 0.15705 Alpha virt. eigenvalues -- 0.37008 0.39064 0.39064 0.47113 0.47113 Alpha virt. eigenvalues -- 0.62249 0.64931 0.65984 0.66367 0.66367 Alpha virt. eigenvalues -- 0.80743 0.80743 0.81796 0.81796 0.85807 Alpha virt. eigenvalues -- 1.04974 1.04974 1.05350 1.34545 1.34545 Alpha virt. eigenvalues -- 1.54619 1.60546 1.60546 2.10164 2.26081 Alpha virt. eigenvalues -- 2.26081 2.39559 2.41402 3.31313 3.31313 Alpha virt. eigenvalues -- 4.07722 4.16005 4.16005 4.28471 4.28471 Alpha virt. eigenvalues -- 4.33545 4.58861 4.58861 4.75246 4.75246 Alpha virt. eigenvalues -- 5.44781 5.94947 6.21447 6.21447 6.30555 Alpha virt. eigenvalues -- 6.30556 6.51885 6.51885 6.57944 6.61106 Alpha virt. eigenvalues -- 6.61106 7.14131 35.26200 49.55994 49.66724 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -19.65712 -19.65710 -14.99201 -1.72383 -1.61768 1 1 N 1S 0.00000 0.00002 0.55738 -0.09850 0.00000 2 2S 0.00000 0.00016 0.46546 -0.15363 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00024 0.00000 0.00000 0.00000 0.18663 6 3S 0.00000 0.00190 0.01713 0.43449 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00102 0.00000 0.00000 0.00000 0.23851 10 4S 0.00000 -0.01052 0.01109 0.14640 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.02872 0.00000 0.00000 0.00000 -0.06260 14 5S 0.00000 -0.00987 -0.00655 0.07013 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00102 0.00000 0.00000 0.00000 0.02240 18 6D 0 0.00000 -0.00001 0.00132 0.02393 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 -0.00501 0.00476 0.02695 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.38982 0.38982 -0.00008 -0.06313 -0.07557 29 2S 0.33210 0.33208 0.00004 -0.10049 -0.12087 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ -0.00151 -0.00122 -0.00071 -0.07102 -0.07560 33 3S 0.01108 0.01101 -0.00027 0.28930 0.35260 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00020 -0.00160 0.00286 -0.09943 -0.11009 37 4S -0.02679 -0.00165 -0.01078 0.14959 0.26665 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00985 -0.00079 0.00551 -0.03235 -0.06254 41 5S -0.00382 0.00798 0.00445 -0.05852 -0.03701 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00066 -0.00198 -0.00173 0.01738 0.00695 45 6D 0 0.00032 0.00033 0.00008 0.00890 0.01032 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00097 -0.00006 -0.00247 0.01300 0.01405 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S -0.38982 0.38982 -0.00008 -0.06313 0.07557 56 2S -0.33210 0.33208 0.00004 -0.10049 0.12087 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.00151 0.00122 0.00071 0.07102 -0.07560 60 3S -0.01108 0.01101 -0.00027 0.28930 -0.35260 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00020 0.00160 -0.00286 0.09943 -0.11009 64 4S 0.02679 -0.00165 -0.01078 0.14959 -0.26665 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PZ 0.00985 0.00079 -0.00551 0.03235 -0.06254 68 5S 0.00382 0.00798 0.00445 -0.05852 0.03701 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00066 0.00198 0.00173 -0.01738 0.00695 72 6D 0 -0.00032 0.00033 0.00008 0.00890 -0.01032 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 0.00097 -0.00006 -0.00247 0.01300 -0.01405 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 6 7 8 9 10 (SGG)--O (PIU)--O (PIU)--O (SGU)--O (PIG)--O Eigenvalues -- -1.01438 -0.98758 -0.98758 -0.94961 -0.76784 1 1 N 1S -0.06808 0.00000 0.00000 0.00000 0.00000 2 2S -0.11074 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.23008 0.00000 0.00000 4 2PY 0.00000 0.23008 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.15740 0.00000 6 3S 0.36570 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.34606 0.00000 0.00000 8 3PY 0.00000 0.34606 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.23753 0.00000 10 4S 0.25129 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.15958 0.00000 0.00000 12 4PY 0.00000 0.15958 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.14300 0.00000 14 5S -0.03029 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.03916 0.00000 0.00000 16 5PY 0.00000 0.03916 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.05282 0.00000 18 6D 0 0.00470 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.02596 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.01262 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.08797 26 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.06717 0.00000 0.00000 -0.05066 0.00000 29 2S 0.10937 0.00000 0.00000 -0.08236 0.00000 30 2PX 0.00000 0.00000 0.14617 0.00000 0.00000 31 2PY 0.00000 0.14617 0.00000 0.00000 0.23129 32 2PZ -0.13182 0.00000 0.00000 0.17704 0.00000 33 3S -0.33843 0.00000 0.00000 0.25040 0.00000 34 3PX 0.00000 0.00000 0.21927 0.00000 0.00000 35 3PY 0.00000 0.21927 0.00000 0.00000 0.33580 36 3PZ -0.18433 0.00000 0.00000 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Condensed to atoms (all electrons): 1 2 3 1 N 5.490777 0.481667 0.481667 2 O 0.481667 7.362667 -0.071389 3 O 0.481667 -0.071389 7.362667 Mulliken charges: 1 1 N 0.545890 2 O 0.227055 3 O 0.227055 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.545890 2 O 0.227055 3 O 0.227055 Electronic spatial extent (au): = 98.2293 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.6793 YY= -12.6793 ZZ= -10.6476 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6772 YY= -0.6772 ZZ= 1.3544 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0554 YYYY= -8.0554 ZZZZ= -69.4257 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6851 XXZZ= -13.9532 YYZZ= -13.9532 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 6.813842588393D+01 E-N=-6.100515634122D+02 KE= 2.041745716304D+02 Symmetry AG KE= 1.147268056103D+02 Symmetry B1G KE= 2.635985977132D-33 Symmetry B2G KE= 5.375305121849D+00 Symmetry B3G KE= 5.375305121849D+00 Symmetry AU KE= 4.237122379870D-34 Symmetry B1U KE= 7.027765567147D+01 Symmetry B2U KE= 4.209750052436D+00 Symmetry B3U KE= 4.209750052436D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -19.657123 29.126766 2 (SGG)--O -19.657104 29.126089 3 (SGG)--O -14.992011 22.047667 4 (SGG)--O -1.723831 2.929782 5 (SGU)--O -1.617684 3.040474 6 (SGG)--O -1.014380 3.259865 7 (PIU)--O -0.987585 2.104875 8 (PIU)--O -0.987585 2.104875 9 (SGU)--O -0.949608 2.971588 10 (PIG)--O -0.767837 2.687653 11 (PIG)--O -0.767837 2.687653 12 (PIU)--V -0.416176 3.165232 13 (PIU)--V -0.416176 3.165232 14 (SGG)--V -0.287834 2.319069 15 (SGG)--V -0.124030 2.031162 16 (PIU)--V -0.122368 0.417973 17 (PIU)--V -0.122368 0.417973 18 (SGU)--V -0.110010 0.423451 19 (SGG)--V -0.042595 0.467881 20 (PIG)--V -0.017152 0.506591 21 (PIG)--V -0.017152 0.506591 22 (SGU)--V 0.037071 0.527013 23 (PIU)--V 0.089574 0.551490 24 (PIU)--V 0.089574 0.551490 25 (SGG)--V 0.109407 1.045322 26 (SGU)--V 0.157053 0.842442 27 (SGU)--V 0.370084 4.281790 28 (PIU)--V 0.390638 1.763572 29 (PIU)--V 0.390638 1.763572 30 (DLTG)--V 0.471127 1.598551 31 (DLTG)--V 0.471127 1.598551 32 (SGG)--V 0.622492 2.502251 33 (SGU)--V 0.649308 2.424480 34 (SGG)--V 0.659839 1.767968 35 (PIG)--V 0.663672 2.277353 36 (PIG)--V 0.663672 2.277353 37 (PIG)--V 0.807431 2.570875 38 (PIG)--V 0.807431 2.570875 39 (PIU)--V 0.817960 2.479687 40 (PIU)--V 0.817960 2.479687 41 (SGU)--V 0.858067 2.753888 42 (DLTU)--V 1.049739 2.287395 43 (DLTU)--V 1.049739 2.287395 44 (SGG)--V 1.053497 3.515728 45 (DLTG)--V 1.345446 2.574919 46 (DLTG)--V 1.345446 2.574919 47 (SGU)--V 1.546194 4.489372 48 (PIU)--V 1.605461 3.287940 49 (PIU)--V 1.605461 3.287940 50 (SGG)--V 2.101637 4.724546 51 (PIG)--V 2.260807 3.797492 52 (PIG)--V 2.260807 3.797492 53 (SGU)--V 2.395586 4.756657 54 (SGG)--V 2.414017 5.751120 55 (PIU)--V 3.313127 8.806539 56 (PIU)--V 3.313127 8.806539 57 (SGU)--V 4.077222 10.519487 58 (DLTG)--V 4.160047 7.154837 59 (DLTG)--V 4.160047 7.154837 60 (PIG)--V 4.284707 7.450023 61 (PIG)--V 4.284707 7.450023 62 (SGG)--V 4.335449 8.496060 63 (PIU)--V 4.588611 11.733918 64 (PIU)--V 4.588611 11.733918 65 (PIG)--V 4.752456 11.613237 66 (PIG)--V 4.752456 11.613237 67 (SGG)--V 5.447812 11.953712 68 (SGU)--V 5.949468 12.474344 69 (DLTU)--V 6.214472 10.115874 70 (DLTU)--V 6.214472 10.115874 71 (DLTG)--V 6.305555 10.185367 72 (DLTG)--V 6.305555 10.185367 73 (PIU)--V 6.518853 10.419872 74 (PIU)--V 6.518853 10.419872 75 (SGU)--V 6.579436 10.511552 76 (PIG)--V 6.611057 10.527029 77 (PIG)--V 6.611057 10.527029 78 (SGG)--V 7.141312 11.400252 79 (SGG)--V 35.262005 89.092232 80 (SGU)--V 49.559939 123.667813 81 (SGG)--V 49.667237 123.642594 Total kinetic energy from orbitals= 2.041745716304D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: O2N(+1) nitronium Storage needed: 20127 in NPA, 26523 in NBO (********** available) GSVD: LWork= 2337 too small for GESVD, short by 5715 words or 5715 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99970 -14.86131 2 N 1 S Val( 2S) 0.94534 -0.84358 3 N 1 S Ryd( 3S) 0.00015 10.25319 4 N 1 S Ryd( 5S) 0.00004 13.08257 5 N 1 S Ryd( 4S) 0.00000 10.98162 6 N 1 px Val( 2p) 1.07842 -0.70857 7 N 1 px Ryd( 3p) 0.00069 0.38718 8 N 1 px Ryd( 5p) 0.00008 1.73954 9 N 1 px Ryd( 4p) 0.00000 1.58640 10 N 1 py Val( 2p) 1.07842 -0.70857 11 N 1 py Ryd( 3p) 0.00069 0.38718 12 N 1 py Ryd( 5p) 0.00008 1.73954 13 N 1 py Ryd( 4p) 0.00000 1.58640 14 N 1 pz Val( 2p) 1.01970 -0.60440 15 N 1 pz Ryd( 3p) 0.01996 0.79821 16 N 1 pz Ryd( 5p) 0.00049 2.24532 17 N 1 pz Ryd( 4p) 0.00003 1.32686 18 N 1 dxy Ryd( 3d) 0.00000 2.36962 19 N 1 dxy Ryd( 4d) 0.00000 2.61854 20 N 1 dxz Ryd( 3d) 0.00350 2.92100 21 N 1 dxz Ryd( 4d) 0.00001 3.80534 22 N 1 dyz Ryd( 3d) 0.00350 2.92100 23 N 1 dyz Ryd( 4d) 0.00001 3.80534 24 N 1 dx2y2 Ryd( 3d) 0.00000 2.36962 25 N 1 dx2y2 Ryd( 4d) 0.00000 2.61854 26 N 1 dz2 Ryd( 3d) 0.00082 3.58995 27 N 1 dz2 Ryd( 4d) 0.00020 3.90116 28 O 2 S Cor( 1S) 1.99975 -19.42244 29 O 2 S Val( 2S) 1.72934 -1.31789 30 O 2 S Ryd( 4S) 0.00105 2.16357 31 O 2 S Ryd( 3S) 0.00011 0.89784 32 O 2 S Ryd( 5S) 0.00000 48.95719 33 O 2 px Val( 2p) 1.44742 -0.71039 34 O 2 px Ryd( 3p) 0.00166 0.48082 35 O 2 px Ryd( 5p) 0.00000 3.90649 36 O 2 px Ryd( 4p) 0.00000 0.95907 37 O 2 py Val( 2p) 1.44742 -0.71039 38 O 2 py Ryd( 3p) 0.00166 0.48082 39 O 2 py Ryd( 5p) 0.00000 3.90649 40 O 2 py Ryd( 4p) 0.00000 0.95907 41 O 2 pz Val( 2p) 1.26854 -0.68363 42 O 2 pz Ryd( 3p) 0.00051 0.54768 43 O 2 pz Ryd( 5p) 0.00011 4.73955 44 O 2 pz Ryd( 4p) 0.00002 0.99454 45 O 2 dxy Ryd( 3d) 0.00000 1.10466 46 O 2 dxy Ryd( 4d) 0.00000 6.17445 47 O 2 dxz Ryd( 3d) 0.00945 1.31658 48 O 2 dxz Ryd( 4d) 0.00012 6.37860 49 O 2 dyz Ryd( 3d) 0.00945 1.31658 50 O 2 dyz Ryd( 4d) 0.00012 6.37860 51 O 2 dx2y2 Ryd( 3d) 0.00000 1.10466 52 O 2 dx2y2 Ryd( 4d) 0.00000 6.17445 53 O 2 dz2 Ryd( 3d) 0.00724 2.01930 54 O 2 dz2 Ryd( 4d) 0.00012 6.57846 55 O 3 S Cor( 1S) 1.99975 -19.42244 56 O 3 S Val( 2S) 1.72934 -1.31789 57 O 3 S Ryd( 4S) 0.00105 2.16357 58 O 3 S Ryd( 3S) 0.00011 0.89784 59 O 3 S Ryd( 5S) 0.00000 48.95719 60 O 3 px Val( 2p) 1.44742 -0.71039 61 O 3 px Ryd( 3p) 0.00166 0.48082 62 O 3 px Ryd( 5p) 0.00000 3.90649 63 O 3 px Ryd( 4p) 0.00000 0.95907 64 O 3 py Val( 2p) 1.44742 -0.71039 65 O 3 py Ryd( 3p) 0.00166 0.48082 66 O 3 py Ryd( 5p) 0.00000 3.90649 67 O 3 py Ryd( 4p) 0.00000 0.95907 68 O 3 pz Val( 2p) 1.26854 -0.68363 69 O 3 pz Ryd( 3p) 0.00051 0.54768 70 O 3 pz Ryd( 5p) 0.00011 4.73955 71 O 3 pz Ryd( 4p) 0.00002 0.99454 72 O 3 dxy Ryd( 3d) 0.00000 1.10466 73 O 3 dxy Ryd( 4d) 0.00000 6.17445 74 O 3 dxz Ryd( 3d) 0.00945 1.31658 75 O 3 dxz Ryd( 4d) 0.00012 6.37860 76 O 3 dyz Ryd( 3d) 0.00945 1.31658 77 O 3 dyz Ryd( 4d) 0.00012 6.37860 78 O 3 dx2y2 Ryd( 3d) 0.00000 1.10466 79 O 3 dx2y2 Ryd( 4d) 0.00000 6.17445 80 O 3 dz2 Ryd( 3d) 0.00724 2.01930 81 O 3 dz2 Ryd( 4d) 0.00012 6.57846 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 0.84816 1.99970 4.12189 0.03025 6.15184 O 2 0.07592 1.99975 5.89271 0.03162 7.92408 O 3 0.07592 1.99975 5.89271 0.03162 7.92408 ======================================================================= * Total * 1.00000 5.99919 15.90732 0.09349 22.00000 Natural Population -------------------------------------------------------- Core 5.99919 ( 99.9866% of 6) Valence 15.90732 ( 99.4207% of 16) Natural Minimal Basis 21.90651 ( 99.5751% of 22) Natural Rydberg Basis 0.09349 ( 0.4249% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.95)2p( 3.18)3p( 0.02)3d( 0.01) O 2 [core]2S( 1.73)2p( 4.16)3d( 0.03) O 3 [core]2S( 1.73)2p( 4.16)3d( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 20.85915 1.14085 3 4 0 4 2 2 1.02 2(2) 1.90 20.85915 1.14085 3 4 0 4 2 2 1.02 3(1) 1.80 20.85915 1.14085 3 4 0 4 2 2 1.02 4(2) 1.80 20.85915 1.14085 3 4 0 4 2 2 1.02 5(1) 1.70 20.85915 1.14085 3 4 0 4 2 2 1.02 6(2) 1.70 20.85915 1.14085 3 4 0 4 2 2 1.02 7(1) 1.60 20.85915 1.14085 3 4 0 4 2 2 1.02 8(2) 1.60 20.85915 1.14085 3 4 0 4 2 2 1.02 9(1) 1.50 20.85915 1.14085 3 4 0 4 2 2 1.02 10(2) 1.50 20.85915 1.14085 3 4 0 4 2 2 1.02 11(1) 1.90 20.85915 1.14085 3 4 0 4 2 2 1.02 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99919 ( 99.987% of 6) Valence Lewis 14.85996 ( 92.875% of 16) ================== ============================ Total Lewis 20.85915 ( 94.814% of 22) ----------------------------------------------------- Valence non-Lewis 1.10393 ( 5.018% of 22) Rydberg non-Lewis 0.03693 ( 0.168% of 22) ================== ============================ Total non-Lewis 1.14085 ( 5.186% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99917) BD ( 1) N 1 - O 2 ( 48.83%) 0.6988* N 1 s( 49.96%)p 1.00( 50.00%)d 0.00( 0.04%) 0.0000 0.7068 -0.0007 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7055 -0.0462 -0.0124 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0100 ( 51.17%) 0.7153* O 2 s( 26.03%)p 2.82( 73.37%)d 0.02( 0.60%) 0.0000 0.5094 -0.0293 -0.0007 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8564 0.0181 0.0011 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0767 0.0101 2. (1.99813) BD ( 2) N 1 - O 2 ( 37.04%) 0.6086* N 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0253 0.0088 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0386 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 62.96%) 0.7935* O 2 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0096 -0.0010 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0765 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99813) BD ( 3) N 1 - O 2 ( 37.04%) 0.6086* N 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0253 0.0088 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0386 0.0016 0.0000 0.0000 0.0000 0.0000 ( 62.96%) 0.7935* O 2 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0096 -0.0010 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0765 -0.0007 0.0000 0.0000 0.0000 0.0000 4. (1.99917) BD ( 1) N 1 - O 3 ( 48.83%) 0.6988* N 1 s( 49.96%)p 1.00( 50.00%)d 0.00( 0.04%) 0.0000 0.7068 -0.0007 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7055 0.0462 0.0124 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0100 ( 51.17%) 0.7153* O 3 s( 26.03%)p 2.82( 73.37%)d 0.02( 0.60%) 0.0000 0.5094 -0.0293 -0.0007 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8564 -0.0181 -0.0011 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0767 0.0101 5. (1.99970) 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. (1.99974) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 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 7. (1.99974) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 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 8. (1.97589) LP ( 1) O 2 s( 74.00%)p 0.35( 25.95%)d 0.00( 0.05%) -0.0004 0.8602 0.0089 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5094 0.0049 0.0052 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.0017 9. (1.97589) LP ( 1) O 3 s( 74.00%)p 0.35( 25.95%)d 0.00( 0.05%) -0.0004 0.8602 0.0089 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5094 -0.0049 -0.0052 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.0017 10. (1.45678) LP ( 2) O 3 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 0.0037 -0.0013 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0800 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.45678) LP ( 3) O 3 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 0.0037 -0.0013 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0800 -0.0027 0.0000 0.0000 0.0000 0.0000 12. (0.01725) RY*( 1) N 1 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0635 0.9940 -0.0888 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.00511) RY*( 2) N 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0386 -0.0010 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.00511) RY*( 3) N 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0386 -0.0010 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0408 0.0000 0.0000 0.0000 0.0000 15. (0.00045) RY*( 4) N 1 s( 31.69%)p 0.00( 0.00%)d 2.16( 68.31%) -0.0000 0.0199 0.5567 0.0809 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8218 -0.0881 16. (0.00005) RY*( 5) N 1 s( 95.69%)p 0.00( 0.00%)d 0.05( 4.31%) 17. (0.00003) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(10) N 1 s( 72.42%)p 0.00( 0.00%)d 0.38( 27.58%) 22. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(12) N 1 s(100.00%) 24. (0.00000) RY*(13) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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(100.00%) 27. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(17) N 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(18) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(19) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(20) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(21) N 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(22) N 1 s( 0.28%)p 0.00( 0.00%)d99.99( 99.72%) 34. (0.00216) RY*( 1) O 2 s( 0.00%)p 1.00( 87.98%)d 0.14( 12.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.9376 -0.0182 -0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2505 0.2397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (0.00216) RY*( 2) O 2 s( 0.00%)p 1.00( 87.98%)d 0.14( 12.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.9376 -0.0182 -0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2505 0.2397 0.0000 0.0000 0.0000 0.0000 36. (0.00022) RY*( 3) O 2 s( 53.32%)p 0.85( 45.57%)d 0.02( 1.10%) -0.0000 -0.0091 -0.3745 0.6268 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 0.6464 -0.1684 0.0965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0922 0.0503 37. (0.00015) RY*( 4) O 2 s( 8.17%)p 4.95( 40.44%)d 6.29( 51.39%) 0.0000 0.0218 -0.0644 0.2764 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0582 -0.5159 -0.3644 0.0461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7069 0.1194 38. (0.00006) RY*( 5) O 2 s( 18.72%)p 3.62( 67.76%)d 0.72( 13.51%) 39. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*( 7) O 2 s( 99.34%)p 0.01( 0.60%)d 0.00( 0.06%) 41. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 42. (0.00000) RY*( 9) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 43. (0.00000) RY*(10) O 2 s( 80.32%)p 0.20( 15.96%)d 0.05( 3.72%) 44. (0.00000) RY*(11) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*(12) O 2 s( 5.81%)p15.97( 92.78%)d 0.24( 1.41%) 46. (0.00000) RY*(13) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 7.25%)d12.80( 92.75%) 49. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 5.37%)d17.63( 94.63%) 50. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 7.25%)d12.80( 92.75%) 51. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 5.37%)d17.63( 94.63%) 52. (0.00000) RY*(19) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(20) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 54. (0.00000) RY*(21) O 2 s( 33.71%)p 0.74( 24.94%)d 1.23( 41.35%) 55. (0.00000) RY*(22) O 2 s( 0.58%)p21.90( 12.61%)d99.99( 86.81%) 56. (0.00187) RY*( 1) O 3 s( 0.00%)p 1.00( 88.03%)d 0.14( 11.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0242 0.9376 -0.0182 -0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2494 -0.2397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (0.00187) RY*( 2) O 3 s( 0.00%)p 1.00( 88.03%)d 0.14( 11.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0242 0.9376 -0.0182 -0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2494 -0.2397 0.0000 0.0000 0.0000 0.0000 58. (0.00022) RY*( 3) O 3 s( 53.32%)p 0.85( 45.57%)d 0.02( 1.10%) -0.0000 -0.0091 -0.3745 0.6268 0.0033 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0130 -0.6464 0.1684 -0.0965 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0922 0.0503 59. (0.00015) RY*( 4) O 3 s( 8.17%)p 4.95( 40.44%)d 6.29( 51.39%) 0.0000 0.0218 -0.0644 0.2764 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0582 0.5159 0.3644 -0.0461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7069 0.1194 60. (0.00006) RY*( 5) O 3 s( 18.72%)p 3.62( 67.76%)d 0.72( 13.51%) 61. (0.00000) RY*( 6) O 3 s( 72.01%)p 0.29( 21.05%)d 0.10( 6.94%) 62. (0.00000) RY*( 7) O 3 s( 99.34%)p 0.01( 0.60%)d 0.00( 0.06%) 63. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 64. (0.00000) RY*( 9) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 67. (0.00000) RY*(12) O 3 s( 5.81%)p15.98( 92.77%)d 0.25( 1.43%) 68. (0.00000) RY*(13) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00000) RY*(14) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 70. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 7.25%)d12.80( 92.75%) 71. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 5.37%)d17.63( 94.63%) 72. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 7.25%)d12.80( 92.75%) 73. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 5.37%)d17.63( 94.63%) 74. (0.00000) RY*(19) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 75. (0.00000) RY*(20) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00000) RY*(21) O 3 s( 33.71%)p 0.74( 24.95%)d 1.23( 41.35%) 77. (0.00000) RY*(22) O 3 s( 8.89%)p 0.85( 7.54%)d 9.40( 83.57%) 78. (0.01602) BD*( 1) N 1 - O 2 ( 51.17%) 0.7153* N 1 s( 49.96%)p 1.00( 50.00%)d 0.00( 0.04%) 0.0000 0.7068 -0.0007 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7055 -0.0462 -0.0124 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0100 ( 48.83%) -0.6988* O 2 s( 26.03%)p 2.82( 73.37%)d 0.02( 0.60%) 0.0000 0.5094 -0.0293 -0.0007 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8564 0.0181 0.0011 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0767 0.0101 79. (0.53594) BD*( 2) N 1 - O 2 ( 62.96%) 0.7935* N 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0253 0.0088 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0386 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 37.04%) -0.6086* O 2 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0096 -0.0010 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0765 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. (0.53594) BD*( 3) N 1 - O 2 ( 62.96%) 0.7935* N 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0253 0.0088 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0386 0.0016 0.0000 0.0000 0.0000 0.0000 ( 37.04%) -0.6086* O 2 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0096 -0.0010 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0765 -0.0007 0.0000 0.0000 0.0000 0.0000 81. (0.01602) BD*( 1) N 1 - O 3 ( 51.17%) 0.7153* N 1 s( 49.96%)p 1.00( 50.00%)d 0.00( 0.04%) 0.0000 0.7068 -0.0007 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7055 0.0462 0.0124 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0100 ( 48.83%) -0.6988* O 3 s( 26.03%)p 2.82( 73.37%)d 0.02( 0.60%) 0.0000 0.5094 -0.0293 -0.0007 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8564 -0.0181 -0.0011 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0767 0.0101 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 8. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) O 3 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- -- 79. BD*( 2) N 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 80. BD*( 3) N 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - O 2 / 12. RY*( 1) N 1 0.55 2.67 0.034 1. BD ( 1) N 1 - O 2 / 81. BD*( 1) N 1 - O 3 3.56 1.92 0.074 2. BD ( 2) N 1 - O 2 / 10. LP ( 2) O 3 12.93 0.20 0.087 2. BD ( 2) N 1 - O 2 / 56. RY*( 1) O 3 2.10 1.79 0.055 2. BD ( 2) N 1 - O 2 / 79. BD*( 2) N 1 - O 2 5.90 0.41 0.052 3. BD ( 3) N 1 - O 2 / 11. LP ( 3) O 3 12.93 0.20 0.087 3. BD ( 3) N 1 - O 2 / 57. RY*( 2) O 3 2.10 1.79 0.055 3. BD ( 3) N 1 - O 2 / 80. BD*( 3) N 1 - O 2 5.90 0.41 0.052 4. BD ( 1) N 1 - O 3 / 12. RY*( 1) N 1 0.55 2.67 0.034 4. BD ( 1) N 1 - O 3 / 78. BD*( 1) N 1 - O 2 3.56 1.92 0.074 5. CR ( 1) N 1 / 37. RY*( 4) O 2 0.76 16.41 0.100 5. CR ( 1) N 1 / 59. RY*( 4) O 3 0.76 16.41 0.100 6. CR ( 1) O 2 / 12. RY*( 1) N 1 4.44 20.40 0.270 6. CR ( 1) O 2 / 81. BD*( 1) N 1 - O 3 4.23 19.64 0.258 7. CR ( 1) O 3 / 12. RY*( 1) N 1 4.44 20.40 0.270 7. CR ( 1) O 3 / 78. BD*( 1) N 1 - O 2 4.23 19.64 0.258 8. LP ( 1) O 2 / 12. RY*( 1) N 1 13.56 2.20 0.154 8. LP ( 1) O 2 / 16. RY*( 5) N 1 0.65 5.13 0.052 8. LP ( 1) O 2 / 22. RY*( 11) N 1 1.88 4.03 0.078 8. LP ( 1) O 2 / 81. BD*( 1) N 1 - O 3 16.26 1.45 0.137 9. LP ( 1) O 3 / 12. RY*( 1) N 1 13.56 2.20 0.154 9. LP ( 1) O 3 / 16. RY*( 5) N 1 0.65 5.13 0.052 9. LP ( 1) O 3 / 22. RY*( 11) N 1 1.88 4.03 0.078 9. LP ( 1) O 3 / 78. BD*( 1) N 1 - O 2 16.26 1.45 0.137 10. LP ( 2) O 3 / 13. RY*( 2) N 1 3.23 3.56 0.112 10. LP ( 2) O 3 / 26. RY*( 15) N 1 0.88 1.10 0.033 10. LP ( 2) O 3 / 48. RY*( 15) O 2 1.02 1.91 0.046 10. LP ( 2) O 3 / 70. RY*( 15) O 3 1.88 1.92 0.063 10. LP ( 2) O 3 / 79. BD*( 2) N 1 - O 2 214.54 0.21 0.190 11. LP ( 3) O 3 / 14. RY*( 3) N 1 3.23 3.56 0.112 11. LP ( 3) O 3 / 18. RY*( 7) N 1 0.88 1.10 0.033 11. LP ( 3) O 3 / 50. RY*( 17) O 2 1.02 1.91 0.046 11. LP ( 3) O 3 / 72. RY*( 17) O 3 1.88 1.92 0.063 11. LP ( 3) O 3 / 80. BD*( 3) N 1 - O 2 214.54 0.21 0.190 79. BD*( 2) N 1 - O 2 / 13. RY*( 2) N 1 2.80 3.35 0.166 79. BD*( 2) N 1 - O 2 / 26. RY*( 15) N 1 1.26 0.89 0.058 79. BD*( 2) N 1 - O 2 / 34. RY*( 1) O 2 0.98 1.38 0.063 79. BD*( 2) N 1 - O 2 / 48. RY*( 15) O 2 1.70 1.70 0.093 79. BD*( 2) N 1 - O 2 / 70. RY*( 15) O 3 0.83 1.70 0.065 80. BD*( 3) N 1 - O 2 / 14. RY*( 3) N 1 2.80 3.35 0.166 80. BD*( 3) N 1 - O 2 / 18. RY*( 7) N 1 1.26 0.89 0.058 80. BD*( 3) N 1 - O 2 / 35. RY*( 2) O 2 0.98 1.38 0.063 80. BD*( 3) N 1 - O 2 / 50. RY*( 17) O 2 1.70 1.70 0.093 80. BD*( 3) N 1 - O 2 / 72. RY*( 17) O 3 0.83 1.70 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NO2) 1. BD ( 1) N 1 - O 2 1.99917 -1.69720 81(g),12(g) 2. BD ( 2) N 1 - O 2 1.99813 -0.91665 10(v),79(g),56(v) 3. BD ( 3) N 1 - O 2 1.99813 -0.91665 11(v),80(g),57(v) 4. BD ( 1) N 1 - O 3 1.99917 -1.69720 78(g),12(g) 5. CR ( 1) N 1 1.99970 -14.86128 37(v),59(v) 6. CR ( 1) O 2 1.99974 -19.42391 12(v),81(v) 7. CR ( 1) O 3 1.99974 -19.42391 12(v),78(v) 8. LP ( 1) O 2 1.97589 -1.22464 81(v),12(v),22(v),16(v) 9. LP ( 1) O 3 1.97589 -1.22464 78(v),12(v),22(v),16(v) 10. LP ( 2) O 3 1.45678 -0.71424 79(v),13(v),70(g),48(r) 26(v) 11. LP ( 3) O 3 1.45678 -0.71424 80(v),14(v),72(g),50(r) 18(v) 12. RY*( 1) N 1 0.01725 0.97493 13. RY*( 2) N 1 0.00511 2.84486 14. RY*( 3) N 1 0.00511 2.84486 15. RY*( 4) N 1 0.00045 8.67032 16. RY*( 5) N 1 0.00005 3.90700 17. RY*( 6) N 1 0.00003 0.58761 18. RY*( 7) N 1 0.00000 0.39026 19. RY*( 8) N 1 0.00000 1.73913 20. RY*( 9) N 1 0.00000 1.58641 21. RY*( 10) N 1 0.00000 14.18498 22. RY*( 11) N 1 0.00000 2.80852 23. RY*( 12) N 1 0.00000 10.98162 24. RY*( 13) N 1 0.00000 2.36962 25. RY*( 14) N 1 0.00000 2.61854 26. RY*( 15) N 1 0.00000 0.39026 27. RY*( 16) N 1 0.00000 3.87617 28. RY*( 17) N 1 0.00000 1.73913 29. RY*( 18) N 1 0.00000 3.87617 30. RY*( 19) N 1 0.00000 2.36962 31. RY*( 20) N 1 0.00000 2.61854 32. RY*( 21) N 1 0.00000 1.58641 33. RY*( 22) N 1 0.00000 4.05160 34. RY*( 1) O 2 0.00216 0.87433 35. RY*( 2) O 2 0.00216 0.87433 36. RY*( 3) O 2 0.00022 1.05287 37. RY*( 4) O 2 0.00015 1.54869 38. RY*( 5) O 2 0.00006 3.36050 39. RY*( 6) O 2 0.00000 0.95436 40. RY*( 7) O 2 0.00000 48.71630 41. RY*( 8) O 2 0.00000 3.89164 42. RY*( 9) O 2 0.00000 0.95436 43. RY*( 10) O 2 0.00000 1.60686 44. RY*( 11) O 2 0.00000 3.89164 45. RY*( 12) O 2 0.00000 2.36786 46. RY*( 13) O 2 0.00000 1.10466 47. RY*( 14) O 2 0.00000 6.17445 48. RY*( 15) O 2 0.00000 1.20073 49. RY*( 16) O 2 0.00000 6.12374 50. RY*( 17) O 2 0.00000 1.20073 51. RY*( 18) O 2 0.00000 6.12374 52. RY*( 19) O 2 0.00000 1.10466 53. RY*( 20) O 2 0.00000 6.17445 54. RY*( 21) O 2 0.00000 1.98775 55. RY*( 22) O 2 0.00000 6.24075 56. RY*( 1) O 3 0.00187 0.87495 57. RY*( 2) O 3 0.00187 0.87495 58. RY*( 3) O 3 0.00022 1.05287 59. RY*( 4) O 3 0.00015 1.54869 60. RY*( 5) O 3 0.00006 3.36050 61. RY*( 6) O 3 0.00000 2.15067 62. RY*( 7) O 3 0.00000 48.71682 63. RY*( 8) O 3 0.00000 3.89164 64. RY*( 9) O 3 0.00000 0.95435 65. RY*( 10) O 3 0.00000 3.89164 66. RY*( 11) O 3 0.00000 0.95435 67. RY*( 12) O 3 0.00000 2.36837 68. RY*( 13) O 3 0.00000 1.10466 69. RY*( 14) O 3 0.00000 6.17445 70. RY*( 15) O 3 0.00000 1.20079 71. RY*( 16) O 3 0.00000 6.12368 72. RY*( 17) O 3 0.00000 1.20078 73. RY*( 18) O 3 0.00000 6.12368 74. RY*( 19) O 3 0.00000 1.10466 75. RY*( 20) O 3 0.00000 6.17445 76. RY*( 21) O 3 0.00000 1.98792 77. RY*( 22) O 3 0.00000 5.69573 78. BD*( 1) N 1 - O 2 0.01602 0.22049 79. BD*( 2) N 1 - O 2 0.53594 -0.50291 10(v),13(g),48(g),26(g) 34(g),70(v) 80. BD*( 3) N 1 - O 2 0.53594 -0.50291 11(v),14(g),50(g),18(g) 35(g),72(v) 81. BD*( 1) N 1 - O 3 0.01602 0.22049 ------------------------------- Total Lewis 20.85915 ( 94.8143%) Valence non-Lewis 1.10393 ( 5.0179%) Rydberg non-Lewis 0.03693 ( 0.1678%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\N1O2(1+)\ESSELMAN\12-May- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\O2N(+1) nitronium\\1,1\N\O,1,1.118334\O,1,1.118334,2,180.\\Version=ES64L-G16Re vC.01\State=1-SGG\HF=-204.7831446\RMSD=1.499e-09\Dipole=0.,0.,0.\Quadr upole=-0.5034992,-0.5034992,1.0069985,0.,0.,0.\PG=D*H [O(N1),C*(O1.O1) ]\\@ The archive entry for this job was punched. THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 10.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 14:51:14 2026.