Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254276/Gau-5970.inp" -scrdir="/scratch/webmo-13362/254276/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5971. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 13-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N O 1 B1 Variables: B1 1.15871 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 1.158707 --------------------------------------------------------------------- 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 -0.617977 2 8 0 0.000000 0.000000 0.540730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 50.4146504 50.4146504 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 25.5749932304 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 30 RedAO= T EigKep= 1.34D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (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=992031. 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) = -129.888156204 A.U. after 16 cycles NFock= 16 Conv=0.16D-08 -V/T= 2.0088 = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, 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) (PI) (SG) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (SG) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.29240 -14.47855 -1.24220 -0.68704 -0.53135 Alpha occ. eigenvalues -- -0.50491 -0.48206 -0.21562 Alpha virt. eigenvalues -- -0.10501 0.31492 0.62321 0.62357 0.63635 Alpha virt. eigenvalues -- 0.65995 0.79163 0.87990 0.88925 1.32498 Alpha virt. eigenvalues -- 1.47232 1.47448 1.50763 1.50770 1.91011 Alpha virt. eigenvalues -- 1.91236 2.37568 2.56197 2.56380 2.79698 Alpha virt. eigenvalues -- 3.27024 3.55477 Beta occ. eigenvalues -- -19.28232 -14.46341 -1.22038 -0.65016 -0.49474 Beta occ. eigenvalues -- -0.45793 -0.45792 Beta virt. eigenvalues -- -0.08865 -0.04597 0.32974 0.63907 0.64602 Beta virt. eigenvalues -- 0.67318 0.67547 0.79868 0.89404 0.91651 Beta virt. eigenvalues -- 1.33614 1.50495 1.50498 1.51152 1.54244 Beta virt. eigenvalues -- 1.94897 1.94906 2.39702 2.56964 2.60083 Beta virt. eigenvalues -- 2.80803 3.29631 3.57241 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.29240 -14.47855 -1.24220 -0.68704 -0.53135 1 1 N 1S 0.00014 0.99275 -0.12657 0.16098 0.00000 2 2S 0.00057 0.03531 0.27936 -0.37943 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.40729 5 2PZ -0.00007 0.00249 0.20783 0.03176 0.00000 6 3S -0.00382 0.00489 0.10838 -0.42005 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.18897 9 3PZ -0.00225 0.00066 0.00790 0.00857 0.00000 10 4XX 0.00033 -0.00844 -0.01404 0.00432 0.00000 11 4YY 0.00030 -0.00806 -0.01311 -0.00151 0.00000 12 4ZZ -0.00089 -0.00737 0.02768 0.02092 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.03488 16 2 O 1S 0.99279 -0.00001 -0.18073 -0.14510 0.00000 17 2S 0.02638 0.00063 0.41347 0.33005 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.52934 20 2PZ -0.00144 0.00019 -0.19082 0.31314 0.00000 21 3S 0.01257 -0.00284 0.30930 0.49694 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.28498 24 3PZ -0.00162 0.00169 -0.06049 0.12472 0.00000 25 4XX -0.00802 0.00052 -0.00566 0.00109 0.00000 26 4YY -0.00787 0.00046 -0.00674 0.00407 0.00000 27 4ZZ -0.00733 -0.00106 0.01979 -0.03637 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03049 6 7 8 9 10 O O O V V Eigenvalues -- -0.50491 -0.48206 -0.21562 -0.10501 0.31492 1 1 N 1S 0.00000 -0.10061 0.00000 0.00000 0.07922 2 2S 0.00000 0.20187 0.00000 0.00000 -0.10865 3 2PX 0.38217 0.00000 0.00000 0.56548 0.00000 4 2PY 0.00000 0.00000 0.58899 0.00000 0.00000 5 2PZ 0.00000 -0.46926 0.00000 0.00000 -0.33504 6 3S 0.00000 0.47300 0.00000 0.00000 -2.06172 7 3PX 0.19279 0.00000 0.00000 0.50323 0.00000 8 3PY 0.00000 0.00000 0.45467 0.00000 0.00000 9 3PZ 0.00000 -0.16128 0.00000 0.00000 -1.86720 10 4XX 0.00000 0.00376 0.00000 0.00000 0.00724 11 4YY 0.00000 0.00931 0.00000 0.00000 0.00446 12 4ZZ 0.00000 -0.04553 0.00000 0.00000 0.01184 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.03968 0.00000 0.00000 -0.00649 0.00000 15 4YZ 0.00000 0.00000 -0.00812 0.00000 0.00000 16 2 O 1S 0.00000 -0.02702 0.00000 0.00000 -0.10992 17 2S 0.00000 0.04046 0.00000 0.00000 0.27265 18 2PX 0.52443 0.00000 0.00000 -0.46591 0.00000 19 2PY 0.00000 0.00000 -0.48727 0.00000 0.00000 20 2PZ 0.00000 0.42367 0.00000 0.00000 -0.32206 21 3S 0.00000 0.14129 0.00000 0.00000 2.08723 22 3PX 0.30347 0.00000 0.00000 -0.41969 0.00000 23 3PY 0.00000 0.00000 -0.39741 0.00000 0.00000 24 3PZ 0.00000 0.22383 0.00000 0.00000 -1.29984 25 4XX 0.00000 0.00047 0.00000 0.00000 -0.01214 26 4YY 0.00000 0.00158 0.00000 0.00000 -0.00992 27 4ZZ 0.00000 -0.01785 0.00000 0.00000 0.04862 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.03666 0.00000 0.00000 -0.01050 0.00000 30 4YZ 0.00000 0.00000 -0.00973 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.62321 0.62357 0.63635 0.65995 0.79163 1 1 N 1S 0.00000 0.03001 0.00000 0.01103 0.03945 2 2S 0.00000 -1.03175 0.00000 0.52103 0.42527 3 2PX 0.00000 0.00000 -0.90322 0.00000 0.00000 4 2PY -0.88625 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.37048 0.00000 -0.84702 0.10344 6 3S 0.00000 1.73123 0.00000 -0.56782 -0.18665 7 3PX 0.00000 0.00000 1.09881 0.00000 0.00000 8 3PY 1.12812 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.72177 0.00000 1.08232 -0.08979 10 4XX 0.00000 -0.20195 0.00000 0.10509 0.01669 11 4YY 0.00000 -0.21099 0.00000 0.10654 0.01880 12 4ZZ 0.00000 -0.07079 0.00000 0.24443 0.31173 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.04727 0.00000 0.00000 15 4YZ -0.04357 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.02963 0.00000 -0.02223 -0.00147 17 2S 0.00000 -0.29814 0.00000 0.25680 -0.45026 18 2PX 0.00000 0.00000 -0.20552 0.00000 0.00000 19 2PY -0.19441 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.38278 0.00000 -0.14327 -0.69135 21 3S 0.00000 -0.11803 0.00000 -0.75551 0.68405 22 3PX 0.00000 0.00000 0.00102 0.00000 0.00000 23 3PY -0.03070 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.23806 0.00000 0.05875 1.17218 25 4XX 0.00000 -0.04451 0.00000 0.09788 -0.17679 26 4YY 0.00000 -0.05005 0.00000 0.09827 -0.17404 27 4ZZ 0.00000 -0.33309 0.00000 -0.09098 -0.21238 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.09281 0.00000 0.00000 30 4YZ 0.08638 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.87990 0.88925 1.32498 1.47232 1.47448 1 1 N 1S 0.00000 0.00000 -0.00203 0.00000 -0.00022 2 2S 0.00000 0.00000 0.54510 0.00000 0.00805 3 2PX 0.00000 0.21381 0.00000 0.00000 0.00000 4 2PY 0.18759 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00883 0.00000 0.00118 6 3S 0.00000 0.00000 -4.21136 0.00000 -0.07036 7 3PX 0.00000 -0.67076 0.00000 0.00000 0.00000 8 3PY -0.65625 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.36575 0.00000 -0.04412 10 4XX 0.00000 0.00000 0.13380 0.00000 -0.61139 11 4YY 0.00000 0.00000 0.11596 0.00000 0.61185 12 4ZZ 0.00000 0.00000 -0.11427 0.00000 -0.01085 13 4XY 0.00000 0.00000 0.00000 0.70845 0.00000 14 4XZ 0.00000 -0.05229 0.00000 0.00000 0.00000 15 4YZ -0.04885 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.09446 0.00000 -0.00281 17 2S 0.00000 0.00000 -1.70087 0.00000 -0.02885 18 2PX 0.00000 -0.89515 0.00000 0.00000 0.00000 19 2PY -0.88506 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.34278 0.00000 0.00192 21 3S 0.00000 0.00000 6.01519 0.00000 0.11703 22 3PX 0.00000 1.29656 0.00000 0.00000 0.00000 23 3PY 1.30617 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.42957 0.00000 -0.04621 25 4XX 0.00000 0.00000 -0.36147 0.00000 -0.53689 26 4YY 0.00000 0.00000 -0.38801 0.00000 0.52217 27 4ZZ 0.00000 0.00000 -0.50291 0.00000 -0.01657 28 4XY 0.00000 0.00000 0.00000 0.60931 0.00000 29 4XZ 0.00000 0.02429 0.00000 0.00000 0.00000 30 4YZ 0.02643 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.50763 1.50770 1.91011 1.91236 2.37568 1 1 N 1S 0.00000 0.00000 0.00000 0.00034 -0.10686 2 2S 0.00000 0.00000 0.00000 -0.00281 -0.08750 3 2PX 0.00000 -0.23908 0.00000 0.00000 0.00000 4 2PY -0.22741 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00131 0.01896 6 3S 0.00000 0.00000 0.00000 0.01541 1.07473 7 3PX 0.00000 0.07322 0.00000 0.00000 0.00000 8 3PY 0.07300 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00546 0.79170 10 4XX 0.00000 0.00000 0.00000 -0.62671 -0.79383 11 4YY 0.00000 0.00000 0.00000 0.62598 -0.78379 12 4ZZ 0.00000 0.00000 0.00000 -0.00706 0.97958 13 4XY 0.00000 0.00000 -0.72123 0.00000 0.00000 14 4XZ 0.00000 0.61777 0.00000 0.00000 0.00000 15 4YZ 0.62157 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00074 -0.03893 17 2S 0.00000 0.00000 0.00000 0.01014 -0.42097 18 2PX 0.00000 -0.18327 0.00000 0.00000 0.00000 19 2PY -0.17495 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00574 0.63642 21 3S 0.00000 0.00000 0.00000 -0.02581 -0.30477 22 3PX 0.00000 -0.03905 0.00000 0.00000 0.00000 23 3PY -0.04195 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00966 -0.05135 25 4XX 0.00000 0.00000 0.00000 0.70161 -0.31815 26 4YY 0.00000 0.00000 0.00000 -0.69259 -0.31888 27 4ZZ 0.00000 0.00000 0.00000 0.00522 -0.01401 28 4XY 0.00000 0.00000 0.80673 0.00000 0.00000 29 4XZ 0.00000 -0.58284 0.00000 0.00000 0.00000 30 4YZ -0.58089 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.56197 2.56380 2.79698 3.27024 3.55477 1 1 N 1S 0.00000 0.00000 -0.02575 -0.36375 0.17385 2 2S 0.00000 0.00000 -0.74793 1.32612 -0.37983 3 2PX 0.00000 0.18161 0.00000 0.00000 0.00000 4 2PY 0.17981 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.10696 -0.22228 0.15690 6 3S 0.00000 0.00000 -2.24591 0.56366 -2.93182 7 3PX 0.00000 0.44131 0.00000 0.00000 0.00000 8 3PY 0.44354 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.34397 -0.45341 -1.25946 10 4XX 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0.00000 Beta Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.28232 -14.46341 -1.22038 -0.65016 -0.49474 1 1 N 1S 0.00014 0.99312 -0.12358 0.15282 0.00000 2 2S 0.00050 0.03372 0.26471 -0.35447 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.36825 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00012 0.00255 0.21177 0.00837 0.00000 6 3S -0.00356 0.00453 0.10220 -0.38759 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.18952 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00211 0.00081 0.00903 0.01270 0.00000 10 4XX 0.00029 -0.00766 -0.01120 -0.00186 0.00000 11 4YY 0.00030 -0.00796 -0.01972 0.01280 0.00000 12 4ZZ -0.00091 -0.00641 0.03324 0.01069 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.04004 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99297 -0.00003 -0.18059 -0.14395 0.00000 17 2S 0.02589 0.00054 0.40705 0.32494 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.52855 19 2PY 0.00000 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0.00113 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00153 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00156 16 17 18 19 20 16 2 O 1S 1.03979 17 2S -0.09504 0.27240 18 2PX 0.00000 0.00000 0.27936 19 2PY 0.00000 0.00000 0.00000 0.28181 20 2PZ -0.02399 0.03970 0.00000 0.00000 0.31520 21 3S -0.11956 0.29285 0.00000 0.00000 0.16091 22 3PX 0.00000 0.00000 0.16514 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.17243 0.00000 24 3PZ -0.01561 0.02590 0.00000 0.00000 0.14794 25 4XX -0.00774 0.00015 0.00000 0.00000 0.00239 26 4YY -0.00497 -0.00629 0.00000 0.00000 0.00015 27 4ZZ -0.00595 -0.00180 0.00000 0.00000 -0.02298 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02017 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02060 0.00000 21 22 23 24 25 21 3S 0.36307 22 3PX 0.00000 0.09762 23 3PY 0.00000 0.00000 0.10551 24 3PZ 0.08121 0.00000 0.00000 0.07069 25 4XX 0.00146 0.00000 0.00000 0.00095 0.00011 26 4YY -0.00596 0.00000 0.00000 -0.00027 0.00009 27 4ZZ -0.01145 0.00000 0.00000 -0.01017 -0.00022 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01192 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01261 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00023 27 4ZZ -0.00008 0.00204 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00146 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07482 2 2S -0.03537 0.50804 3 2PX 0.00000 0.00000 0.28167 4 2PY 0.00000 0.00000 0.00000 0.63559 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52668 6 3S -0.04244 0.43317 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07450 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21317 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08359 10 4XX -0.00069 -0.00369 0.00000 0.00000 0.00000 11 4YY -0.00053 -0.00802 0.00000 0.00000 0.00000 12 4ZZ -0.00036 -0.00871 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00002 0.00000 0.00000 -0.00175 17 2S -0.00004 -0.00062 0.00000 0.00000 0.03521 18 2PX 0.00000 0.00000 0.02999 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00870 0.00000 20 2PZ -0.00127 0.03452 0.00000 0.00000 0.12286 21 3S 0.00246 -0.04482 0.00000 0.00000 0.00564 22 3PX 0.00000 0.00000 0.05310 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00096 0.00000 24 3PZ -0.00214 0.02433 0.00000 0.00000 0.04985 25 4XX 0.00001 -0.00051 0.00000 0.00000 -0.00023 26 4YY 0.00001 -0.00059 0.00000 0.00000 -0.00044 27 4ZZ -0.00144 0.01298 0.00000 0.00000 0.01038 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00702 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00795 0.00000 6 7 8 9 10 6 3S 0.82289 7 3PX 0.00000 0.07309 8 3PY 0.00000 0.00000 0.27763 9 3PZ 0.00000 0.00000 0.00000 0.05684 10 4XX 0.00150 0.00000 0.00000 0.00000 0.00056 11 4YY -0.00400 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03249 0.00000 0.00000 0.00000 -0.00037 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00249 0.00000 0.00000 -0.00023 0.00000 17 2S -0.04441 0.00000 0.00000 0.00175 -0.00061 18 2PX 0.00000 0.03528 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00384 0.00000 0.00000 20 2PZ -0.01673 0.00000 0.00000 0.01664 -0.00092 21 3S -0.11136 0.00000 0.00000 -0.01948 -0.00131 22 3PX 0.00000 0.06541 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.03661 0.00000 0.00000 24 3PZ -0.04852 0.00000 0.00000 0.00545 -0.00202 25 4XX -0.00115 0.00000 0.00000 0.00005 0.00001 26 4YY -0.00095 0.00000 0.00000 0.00006 0.00001 27 4ZZ 0.00690 0.00000 0.00000 0.00235 -0.00020 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00314 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00384 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00097 12 4ZZ -0.00034 0.00625 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00318 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 16 2 O 1S 0.00001 -0.00119 0.00000 0.00000 0.00000 17 2S -0.00063 0.01292 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00877 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00915 20 2PZ -0.00106 0.01456 0.00000 0.00000 0.00000 21 3S -0.00108 0.01002 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00648 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00693 24 3PZ -0.00219 0.00813 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00004 0.00000 0.00000 0.00000 26 4YY 0.00004 -0.00012 0.00000 0.00000 0.00000 27 4ZZ -0.00028 0.00086 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00124 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 16 17 18 19 20 16 2 O 1S 2.07986 17 2S -0.04500 0.55463 18 2PX 0.00000 0.00000 0.55439 19 2PY 0.00000 0.00000 0.00000 0.79945 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.62917 21 3S -0.03996 0.45116 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.16264 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.25925 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14713 25 4XX -0.00050 -0.00111 0.00000 0.00000 0.00000 26 4YY -0.00041 -0.00431 0.00000 0.00000 0.00000 27 4ZZ -0.00037 -0.00358 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.72583 22 3PX 0.00000 0.18972 23 3PY 0.00000 0.00000 0.34465 24 3PZ 0.00000 0.00000 0.00000 0.14001 25 4XX 0.00015 0.00000 0.00000 0.00000 0.00020 26 4YY -0.00413 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.01819 0.00000 0.00000 0.00000 -0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00036 27 4ZZ -0.00011 0.00413 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00280 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00253 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99302 0.99643 0.99659 -0.00015 2 2S 0.91068 0.46592 0.44476 0.02115 3 2PX 0.44628 0.22969 0.21659 0.01311 4 2PY 0.86445 0.66383 0.20061 0.46322 5 2PZ 0.83178 0.41655 0.41524 0.00131 6 3S 0.96491 0.48143 0.48348 -0.00205 7 3PX 0.25142 0.12721 0.12421 0.00300 8 3PY 0.45418 0.33193 0.12225 0.20967 9 3PZ 0.14703 0.06805 0.07898 -0.01093 10 4XX -0.00754 -0.00667 -0.00086 -0.00581 11 4YY -0.01693 -0.00184 -0.01509 0.01325 12 4ZZ 0.00913 0.00115 0.00798 -0.00683 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.01967 0.00971 0.00996 -0.00026 15 4YZ 0.02004 0.00985 0.01019 -0.00033 16 2 O 1S 1.99293 0.99643 0.99650 -0.00008 17 2S 0.95538 0.48280 0.47258 0.01022 18 2PX 0.79106 0.39213 0.39894 -0.00681 19 2PY 1.07270 0.66837 0.40433 0.26404 20 2PZ 0.94491 0.47133 0.47358 -0.00225 21 3S 0.95495 0.47307 0.48188 -0.00881 22 3PX 0.47735 0.23425 0.24310 -0.00884 23 3PY 0.57326 0.31780 0.25546 0.06235 24 3PZ 0.32005 0.15540 0.16465 -0.00925 25 4XX -0.00313 -0.00288 -0.00026 -0.00262 26 4YY -0.01050 -0.00221 -0.00829 0.00608 27 4ZZ 0.01333 0.00505 0.00828 -0.00322 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01421 0.00701 0.00720 -0.00019 30 4YZ 0.01537 0.00821 0.00716 0.00105 Condensed to atoms (all electrons): 1 2 1 N 6.609274 0.278858 2 O 0.278858 7.833010 Atomic-Atomic Spin Densities. 1 2 1 N 0.933139 -0.234803 2 O -0.234803 0.536466 Mulliken charges and spin densities: 1 2 1 N 0.111868 0.698336 2 O -0.111868 0.301664 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.111868 0.698336 2 O -0.111868 0.301664 Electronic spatial extent (au): = 41.0003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0887 Tot= 0.0887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4409 YY= -10.5022 ZZ= -11.1281 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9161 YY= -0.1451 ZZ= -0.7710 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.5515 XYY= 0.0000 XXY= 0.0000 XXZ= 0.4638 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8439 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6675 YYYY= -7.9181 ZZZZ= -29.6880 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.4309 XXZZ= -5.7106 YYZZ= -6.5589 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.557499323042D+01 E-N=-3.563026833183D+02 KE= 1.287531622688D+02 Symmetry A1 KE= 1.178715127712D+02 Symmetry A2 KE= 1.968803965846D-35 Symmetry B1 KE= 4.139864815489D+00 Symmetry B2 KE= 6.741784682075D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.292400 29.026619 2 O -14.478551 21.958515 3 O -1.242201 2.814353 4 O -0.687044 2.872135 5 O -0.531352 2.134455 6 O -0.504909 2.073556 7 O -0.482060 2.304452 8 O -0.215616 2.560753 9 V -0.105015 2.424033 10 V 0.314915 2.293678 11 V 0.623208 2.412060 12 V 0.623570 2.610874 13 V 0.636347 2.507367 14 V 0.659946 2.689570 15 V 0.791635 2.542692 16 V 0.879898 3.196976 17 V 0.889253 3.282681 18 V 1.324983 2.611101 19 V 1.472323 2.605385 20 V 1.474482 2.605028 21 V 1.507629 2.895226 22 V 1.507699 2.909788 23 V 1.910113 3.062319 24 V 1.912360 3.062532 25 V 2.375677 4.432836 26 V 2.561969 3.824348 27 V 2.563800 3.826393 28 V 2.796979 5.179804 29 V 3.270242 8.917491 30 V 3.554770 9.904146 Orbital energies and kinetic energies (beta): 1 2 1 O -19.282319 29.038330 2 O -14.463415 21.978422 3 O -1.220382 2.793465 4 O -0.650165 2.834620 5 O -0.494744 2.066309 6 O -0.457935 2.046576 7 O -0.457917 2.250603 8 V -0.088648 2.383240 9 V -0.045973 2.311867 10 V 0.329736 2.217510 11 V 0.639075 2.747926 12 V 0.646019 2.537133 13 V 0.673184 2.635987 14 V 0.675471 2.585946 15 V 0.798680 2.576708 16 V 0.894038 3.296751 17 V 0.916508 3.331658 18 V 1.336144 2.625362 19 V 1.504946 2.603843 20 V 1.504976 2.605649 21 V 1.511516 2.913063 22 V 1.542435 2.919201 23 V 1.948971 3.065989 24 V 1.949059 3.063861 25 V 2.397016 4.416206 26 V 2.569645 3.827320 27 V 2.600835 3.828569 28 V 2.808026 5.184261 29 V 3.296306 8.954390 30 V 3.572406 9.900399 Total kinetic energy from orbitals= 1.287531622688D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.05600 18.09496 6.45673 6.03583 2 O(17) 0.05226 -31.67886 -11.30380 -10.56693 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.883837 1.796236 -0.912399 2 Atom -0.923407 1.715702 -0.792295 -------------------------------------------------------- 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 -0.9124 -35.189 -12.556 -11.738 0.0000 0.0000 1.0000 1 N(14) Bbb -0.8838 -34.088 -12.163 -11.370 1.0000 0.0000 0.0000 Bcc 1.7962 69.277 24.720 23.108 0.0000 1.0000 0.0000 Baa -0.9234 66.817 23.842 22.288 1.0000 0.0000 0.0000 2 O(17) Bbb -0.7923 57.330 20.457 19.123 0.0000 0.0000 1.0000 Bcc 1.7157 -124.147 -44.299 -41.411 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 Storage needed: 2904 in NPA, 3709 in NBO ( 33554404 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99988 2 N 1 S Val( 2S) 1.71252 3 N 1 S Ryd( 3S) 0.02197 4 N 1 S Ryd( 4S) 0.00003 5 N 1 px Val( 2p) 0.68484 6 N 1 px Ryd( 3p) 0.00003 7 N 1 py Val( 2p) 1.31105 8 N 1 py Ryd( 3p) 0.00731 9 N 1 pz Val( 2p) 1.04689 10 N 1 pz Ryd( 3p) 0.00910 11 N 1 dxy Ryd( 3d) 0.00000 12 N 1 dxz Ryd( 3d) 0.00211 13 N 1 dyz Ryd( 3d) 0.00193 14 N 1 dx2y2 Ryd( 3d) 0.00018 15 N 1 dz2 Ryd( 3d) 0.00171 16 O 2 S Cor( 1S) 1.99987 17 O 2 S Val( 2S) 1.74403 18 O 2 S Ryd( 3S) 0.00981 19 O 2 S Ryd( 4S) 0.00004 20 O 2 px Val( 2p) 1.30650 21 O 2 px Ryd( 3p) 0.00001 22 O 2 py Val( 2p) 1.67061 23 O 2 py Ryd( 3p) 0.00334 24 O 2 pz Val( 2p) 1.44381 25 O 2 pz Ryd( 3p) 0.00202 26 O 2 dxy Ryd( 3d) 0.00000 27 O 2 dxz Ryd( 3d) 0.00650 28 O 2 dyz Ryd( 3d) 0.00577 29 O 2 dx2y2 Ryd( 3d) 0.00006 30 O 2 dz2 Ryd( 3d) 0.00811 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.20047 1.99988 4.75529 0.04437 6.79953 O 2 -0.20047 1.99987 6.16495 0.03565 8.20047 ======================================================================= * Total * 0.00000 3.99975 10.92024 0.08002 15.00000 Natural Population -------------------------------------------------------- Core 3.99975 ( 99.9937% of 4) Valence 10.92024 ( 99.2749% of 11) Natural Minimal Basis 14.91998 ( 99.4665% of 15) Natural Rydberg Basis 0.08002 ( 0.5335% of 15) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.71)2p( 3.04)3S( 0.02)3p( 0.02)3d( 0.01) O 2 [core]2S( 1.74)2p( 4.42)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) 0.99994 -14.33589 2 N 1 S Val( 2S) 0.86161 -0.71712 3 N 1 S Ryd( 3S) 0.01091 0.85186 4 N 1 S Ryd( 4S) 0.00001 3.22899 5 N 1 px Val( 2p) 0.34987 -0.23210 6 N 1 px Ryd( 3p) 0.00003 0.64854 7 N 1 py Val( 2p) 0.99291 -0.32332 8 N 1 py Ryd( 3p) 0.00730 0.63654 9 N 1 pz Val( 2p) 0.51985 -0.13978 10 N 1 pz Ryd( 3p) 0.00446 0.64905 11 N 1 dxy Ryd( 3d) 0.00000 1.69513 12 N 1 dxz Ryd( 3d) 0.00105 2.28698 13 N 1 dyz Ryd( 3d) 0.00085 2.28375 14 N 1 dx2y2 Ryd( 3d) 0.00002 1.69855 15 N 1 dz2 Ryd( 3d) 0.00091 2.49067 16 O 2 S Cor( 1S) 0.99993 -19.09155 17 O 2 S Val( 2S) 0.87438 -0.99410 18 O 2 S Ryd( 3S) 0.00482 1.25047 19 O 2 S Ryd( 4S) 0.00002 3.17747 20 O 2 px Val( 2p) 0.64589 -0.35357 21 O 2 px Ryd( 3p) 0.00000 0.87917 22 O 2 py Val( 2p) 0.99336 -0.40699 23 O 2 py Ryd( 3p) 0.00322 0.87250 24 O 2 pz Val( 2p) 0.71812 -0.36543 25 O 2 pz Ryd( 3p) 0.00099 1.03630 26 O 2 dxy Ryd( 3d) 0.00000 1.68730 27 O 2 dxz Ryd( 3d) 0.00316 1.75816 28 O 2 dyz Ryd( 3d) 0.00236 1.76326 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.68818 30 O 2 dz2 Ryd( 3d) 0.00400 2.48964 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.24973 0.99994 2.72424 0.02555 3.74973 O 2 -0.25027 0.99993 3.23175 0.01859 4.25027 ======================================================================= * Total * -0.50000 1.99987 5.95599 0.04414 8.00000 Natural Population -------------------------------------------------------- Core 1.99987 ( 99.9936% of 2) Valence 5.95599 ( 99.2665% of 6) Natural Minimal Basis 7.95586 ( 99.4483% of 8) Natural Rydberg Basis 0.04414 ( 0.5517% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.86)2p( 1.86)3S( 0.01)3p( 0.01) O 2 [core]2S( 0.87)2p( 2.36)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 7.98878 0.01122 2 2 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99987 ( 99.994% of 2) Valence Lewis 5.98891 ( 99.815% of 6) ================== ============================ Total Lewis 7.98878 ( 99.860% of 8) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 8) Rydberg non-Lewis 0.01122 ( 0.140% of 8) ================== ============================ Total non-Lewis 0.01122 ( 0.140% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - O 2 ( 39.64%) 0.6296* N 1 s( 24.45%)p 3.08( 75.40%)d 0.01( 0.15%) 0.0000 0.4701 -0.1534 0.0009 0.0000 0.0000 0.0000 0.0000 0.8634 -0.0926 0.0000 0.0000 0.0000 0.0005 0.0382 ( 60.36%) 0.7769* O 2 s( 31.65%)p 2.14( 67.78%)d 0.02( 0.57%) 0.0000 0.5571 -0.0783 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.8225 0.0354 0.0000 0.0000 0.0000 0.0016 0.0756 2. (1.00000) BD ( 2) N 1 - O 2 ( 35.09%) 0.5924* N 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0546 0.0000 0.0000 0.0000 ( 64.91%) 0.8056* O 2 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0698 0.0000 0.0000 0.0000 3. (0.99994) 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 4. (0.99993) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 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 5. (0.99948) LP ( 1) N 1 s( 77.52%)p 0.29( 22.44%)d 0.00( 0.03%) -0.0001 0.8800 0.0290 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.4737 -0.0049 0.0000 0.0000 0.0000 -0.0045 -0.0181 6. (0.99614) 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 0.9984 0.0558 0.0000 0.0000 0.0000 0.0000 0.0120 0.0000 0.0000 7. (0.99820) LP ( 1) O 2 s( 68.92%)p 0.45( 31.03%)d 0.00( 0.05%) -0.0002 0.8296 0.0300 0.0002 0.0000 0.0000 0.0000 0.0000 0.5571 0.0001 0.0000 0.0000 0.0000 -0.0013 -0.0215 8. (0.99508) LP ( 2) O 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0211 0.0000 0.0000 0.0000 0.0000 -0.0358 0.0000 0.0000 9. (0.00492) RY*( 1) N 1 s( 0.00%)p 1.00( 85.59%)d 0.17( 14.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0471 0.9240 0.0000 0.0000 0.0000 0.0000 -0.3796 0.0000 0.0000 10. (0.00185) RY*( 2) N 1 s( 41.39%)p 1.41( 58.45%)d 0.00( 0.16%) 0.0000 0.0673 0.6346 0.0816 0.0000 0.0000 0.0000 0.0000 0.1547 0.7487 0.0000 0.0000 0.0000 0.0208 0.0348 11. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 4) N 1 s( 56.99%)p 0.75( 43.01%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) N 1 s( 99.61%)p 0.00( 0.39%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 16. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 14.42%)d 5.93( 85.58%) 17. (0.00000) RY*( 9) N 1 s( 0.02%)p 1.59( 0.03%)d99.99( 99.95%) 18. (0.00001) RY*(10) N 1 s( 0.02%)p12.67( 0.28%)d99.99( 99.70%) 19. (0.00386) RY*( 1) O 2 s( 0.00%)p 1.00( 71.95%)d 0.39( 28.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.8482 0.0000 0.0000 0.0000 0.0000 0.5296 0.0000 0.0000 20. (0.00057) RY*( 2) O 2 s( 40.86%)p 1.03( 42.03%)d 0.42( 17.10%) 0.0000 0.0345 0.6125 -0.1798 0.0000 0.0000 0.0000 0.0000 -0.1001 -0.6406 0.0000 0.0000 0.0000 -0.0004 -0.4136 21. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 4) O 2 s( 98.19%)p 0.00( 0.08%)d 0.02( 1.73%) 23. (0.00000) RY*( 5) O 2 s( 28.79%)p 2.05( 59.05%)d 0.42( 12.16%) 24. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 28.18%)d 2.55( 71.82%) 27. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(10) O 2 s( 31.59%)p 0.00( 0.03%)d 2.16( 68.39%) 29. (0.00000) BD*( 1) N 1 - O 2 ( 60.36%) 0.7769* N 1 s( 24.45%)p 3.08( 75.40%)d 0.01( 0.15%) ( 39.64%) -0.6296* O 2 s( 31.65%)p 2.14( 67.78%)d 0.02( 0.57%) 30. (0.00000) BD*( 2) N 1 - O 2 ( 64.91%) 0.8056* N 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) ( 35.09%) -0.5924* O 2 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 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 / 20. RY*( 2) O 2 0.67 15.74 0.130 4. CR ( 1) O 2 / 10. RY*( 2) N 1 1.39 19.87 0.210 5. LP ( 1) N 1 / 20. RY*( 2) O 2 0.93 2.10 0.056 6. LP ( 2) N 1 / 19. RY*( 1) O 2 3.38 1.38 0.086 7. LP ( 1) O 2 / 10. RY*( 2) N 1 2.49 1.64 0.081 8. LP ( 2) O 2 / 9. RY*( 1) N 1 4.01 1.28 0.090 8. LP ( 2) O 2 / 16. RY*( 8) N 1 0.41 2.46 0.040 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 -1.19048 2. BD ( 2) N 1 - O 2 1.00000 -0.50491 3. CR ( 1) N 1 0.99994 -14.33606 20(v) 4. CR ( 1) O 2 0.99993 -19.09202 10(v) 5. LP ( 1) N 1 0.99948 -0.69606 20(v) 6. LP ( 2) N 1 0.99614 -0.32591 19(v) 7. LP ( 1) O 2 0.99820 -0.86004 10(v) 8. LP ( 2) O 2 0.99508 -0.40933 9(v),16(v) 9. RY*( 1) N 1 0.00492 0.86896 10. RY*( 2) N 1 0.00185 0.77687 11. RY*( 3) N 1 0.00000 0.64715 12. RY*( 4) N 1 0.00000 0.73112 13. RY*( 5) N 1 0.00000 3.18054 14. RY*( 6) N 1 0.00000 1.69513 15. RY*( 7) N 1 0.00000 2.28213 16. RY*( 8) N 1 0.00000 2.05393 17. RY*( 9) N 1 0.00000 1.69826 18. RY*( 10) N 1 0.00001 2.47991 19. RY*( 1) O 2 0.00386 1.05478 20. RY*( 2) O 2 0.00057 1.39969 21. RY*( 3) O 2 0.00000 0.87910 22. RY*( 4) O 2 0.00000 2.98753 23. RY*( 5) O 2 0.00000 1.04172 24. RY*( 6) O 2 0.00000 1.68730 25. RY*( 7) O 2 0.00000 1.75869 26. RY*( 8) O 2 0.00000 1.58332 27. RY*( 9) O 2 0.00000 1.68819 28. RY*( 10) O 2 0.00000 2.50696 29. BD*( 1) N 1 - O 2 0.00000 0.60117 30. BD*( 2) N 1 - O 2 0.00000 -0.07499 ------------------------------- Total Lewis 7.98878 ( 99.8597%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01122 ( 0.1403%) ------------------------------- 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) 0.99994 -14.32225 2 N 1 S Val( 2S) 0.85091 -0.66235 3 N 1 S Ryd( 3S) 0.01106 0.87458 4 N 1 S Ryd( 4S) 0.00001 3.25417 5 N 1 px Val( 2p) 0.33496 -0.21022 6 N 1 px Ryd( 3p) 0.00000 0.65767 7 N 1 py Val( 2p) 0.31814 -0.15936 8 N 1 py Ryd( 3p) 0.00001 0.68501 9 N 1 pz Val( 2p) 0.52704 -0.12341 10 N 1 pz Ryd( 3p) 0.00463 0.65531 11 N 1 dxy Ryd( 3d) 0.00000 1.74681 12 N 1 dxz Ryd( 3d) 0.00106 2.29429 13 N 1 dyz Ryd( 3d) 0.00108 2.32962 14 N 1 dx2y2 Ryd( 3d) 0.00015 1.74654 15 N 1 dz2 Ryd( 3d) 0.00080 2.50932 16 O 2 S Cor( 1S) 0.99993 -19.08244 17 O 2 S Val( 2S) 0.86965 -0.96233 18 O 2 S Ryd( 3S) 0.00499 1.25800 19 O 2 S Ryd( 4S) 0.00001 3.19164 20 O 2 px Val( 2p) 0.66062 -0.34669 21 O 2 px Ryd( 3p) 0.00001 0.88313 22 O 2 py Val( 2p) 0.67725 -0.31384 23 O 2 py Ryd( 3p) 0.00011 0.90506 24 O 2 pz Val( 2p) 0.72569 -0.35679 25 O 2 pz Ryd( 3p) 0.00103 1.04098 26 O 2 dxy Ryd( 3d) 0.00000 1.70720 27 O 2 dxz Ryd( 3d) 0.00334 1.75964 28 O 2 dyz Ryd( 3d) 0.00341 1.78485 29 O 2 dx2y2 Ryd( 3d) 0.00005 1.70716 30 O 2 dz2 Ryd( 3d) 0.00410 2.50220 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.45020 0.99994 2.03104 0.01881 3.04980 O 2 0.04980 0.99993 2.93320 0.01706 3.95020 ======================================================================= * Total * 0.50000 1.99987 4.96425 0.03588 7.00000 Natural Population -------------------------------------------------------- Core 1.99987 ( 99.9937% of 2) Valence 4.96425 ( 99.2849% of 5) Natural Minimal Basis 6.96412 ( 99.4874% of 7) Natural Rydberg Basis 0.03588 ( 0.5126% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.85)2p( 1.18)3S( 0.01) O 2 [core]2S( 0.87)2p( 2.06)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 6.99698 0.00302 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99987 ( 99.994% of 2) Valence Lewis 4.99711 ( 99.942% of 5) ================== ============================ Total Lewis 6.99698 ( 99.957% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00302 ( 0.043% of 7) ================== ============================ Total non-Lewis 0.00302 ( 0.043% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - O 2 ( 39.32%) 0.6271* N 1 s( 25.86%)p 2.86( 73.96%)d 0.01( 0.17%) 0.0000 0.4859 -0.1502 0.0020 0.0000 0.0000 0.0000 0.0000 0.8552 -0.0908 0.0000 0.0000 0.0000 0.0046 0.0414 ( 60.68%) 0.7789* O 2 s( 32.94%)p 2.02( 66.45%)d 0.02( 0.60%) 0.0000 0.5690 -0.0752 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.8145 0.0341 0.0000 0.0000 0.0000 0.0040 0.0776 2. (1.00000) BD ( 2) N 1 - O 2 ( 33.60%) 0.5797* N 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0563 0.0000 0.0000 0.0000 ( 66.40%) 0.8148* O 2 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0000 0.0000 0.0000 0.9975 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0709 0.0000 0.0000 0.0000 3. (1.00000) BD ( 3) N 1 - O 2 ( 31.92%) 0.5650* N 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0062 0.0000 0.0000 0.0000 0.0000 0.0580 0.0000 0.0000 ( 68.08%) 0.8251* O 2 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 0.0130 0.0000 0.0000 0.0000 0.0000 -0.0708 0.0000 0.0000 4. (0.99994) 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 5. (0.99993) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 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 6. (0.99920) LP ( 1) N 1 s( 76.00%)p 0.32( 23.97%)d 0.00( 0.03%) -0.0001 0.8710 0.0363 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.4894 -0.0137 0.0000 0.0000 0.0000 0.0120 -0.0108 7. (0.99791) LP ( 1) O 2 s( 67.57%)p 0.48( 32.39%)d 0.00( 0.04%) -0.0002 0.8213 0.0334 0.0007 0.0000 0.0000 0.0000 0.0000 0.5691 0.0037 0.0000 0.0000 0.0000 0.0065 -0.0193 8. (0.00214) RY*( 1) N 1 s( 41.49%)p 1.41( 58.38%)d 0.00( 0.12%) 0.0000 0.0705 0.6360 0.0739 0.0000 0.0000 0.0000 0.0000 0.1507 0.7491 0.0000 0.0000 0.0000 -0.0337 0.0096 9. (0.00000) RY*( 2) N 1 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)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. (0.00001) RY*( 5) N 1 s( 56.90%)p 0.76( 43.10%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 16. (0.00000) RY*( 9) N 1 s( 0.06%)p 1.18( 0.07%)d99.99( 99.87%) 17. (0.00001) RY*(10) N 1 s( 0.01%)p13.26( 0.18%)d99.99( 99.81%) 18. (0.00084) RY*( 1) O 2 s( 54.43%)p 0.68( 36.86%)d 0.16( 8.71%) 0.0000 0.0332 0.7300 -0.1017 0.0000 0.0000 0.0000 0.0000 -0.0970 -0.5993 0.0000 0.0000 0.0000 0.0369 -0.2928 19. (0.00000) RY*( 2) O 2 s( 99.53%)p 0.00( 0.38%)d 0.00( 0.09%) 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00001) RY*( 5) O 2 s( 39.98%)p 1.50( 60.02%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 26. (0.00000) RY*( 9) O 2 s( 0.08%)p 0.60( 0.05%)d99.99( 99.87%) 27. (0.00001) RY*(10) O 2 s( 5.46%)p 0.70( 3.85%)d16.60( 90.68%) 28. (0.00000) BD*( 1) N 1 - O 2 ( 60.68%) 0.7789* N 1 s( 25.86%)p 2.86( 73.96%)d 0.01( 0.17%) ( 39.32%) -0.6271* O 2 s( 32.94%)p 2.02( 66.45%)d 0.02( 0.60%) 29. (0.00000) BD*( 2) N 1 - O 2 ( 66.40%) 0.8148* N 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) ( 33.60%) -0.5797* O 2 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 30. (0.00000) BD*( 3) N 1 - O 2 ( 68.08%) 0.8251* N 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) ( 31.92%) -0.5650* O 2 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 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 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 / 18. RY*( 1) O 2 0.61 15.65 0.124 5. CR ( 1) O 2 / 8. RY*( 1) N 1 1.39 19.86 0.210 6. LP ( 1) N 1 / 18. RY*( 1) O 2 1.26 1.98 0.063 7. LP ( 1) O 2 / 8. RY*( 1) N 1 2.77 1.60 0.084 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 -1.19049 2. BD ( 2) N 1 - O 2 1.00000 -0.49474 3. BD ( 3) N 1 - O 2 1.00000 -0.45793 4. CR ( 1) N 1 0.99994 -14.32243 18(v) 5. CR ( 1) O 2 0.99993 -19.08293 8(v) 6. LP ( 1) N 1 0.99920 -0.64469 18(v) 7. LP ( 1) O 2 0.99791 -0.82513 8(v) 8. RY*( 1) N 1 0.00214 0.77971 9. RY*( 2) N 1 0.00000 3.21105 10. RY*( 3) N 1 0.00000 0.65705 11. RY*( 4) N 1 0.00000 0.68615 12. RY*( 5) N 1 0.00001 0.74974 13. RY*( 6) N 1 0.00000 1.74681 14. RY*( 7) N 1 0.00000 2.28902 15. RY*( 8) N 1 0.00000 2.32406 16. RY*( 9) N 1 0.00000 1.74551 17. RY*( 10) N 1 0.00001 2.50036 18. RY*( 1) O 2 0.00084 1.33255 19. RY*( 2) O 2 0.00000 3.08990 20. RY*( 3) O 2 0.00000 0.88350 21. RY*( 4) O 2 0.00000 0.90627 22. RY*( 5) O 2 0.00001 0.82450 23. RY*( 6) O 2 0.00000 1.70720 24. RY*( 7) O 2 0.00000 1.76034 25. RY*( 8) O 2 0.00000 1.78566 26. RY*( 9) O 2 0.00000 1.70708 27. RY*( 10) O 2 0.00001 2.72862 28. BD*( 1) N 1 - O 2 0.00000 0.62695 29. BD*( 2) N 1 - O 2 0.00000 -0.05734 30. BD*( 3) N 1 - O 2 0.00000 -0.01286 ------------------------------- Total Lewis 6.99698 ( 99.9569%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00302 ( 0.0431%) ------------------------------- Total unit 1 7.00000 (100.0000%) Charge unit 1 0.50000 1\1\GINC-COMPUTE-0-2\SP\UB3LYP\6-31G(d)\N1O1(2)\BESSELMAN\13-Apr-2018\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ ON\\0,2\N\O,1,1.158707\\Version=EM64L-G09RevD.01\HF=-129.8881562\S2=0. 752535\S2-1=0.\S2A=0.750004\RMSD=1.562e-09\Dipole=0.,0.,0.0348801\Quad rupole=0.681134,-0.1078998,-0.5732341,0.,0.,0.\PG=C*V [C*(N1O1)]\\@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 12.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 13 06:16:12 2018.