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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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 01-Nov-2011 ****************************************** %chk=D:\3rdyearlab\Mini-project\Gaussian outputs\NOO_Freq.chk ---------------------------------------------------------------------- # ub3lyp/6-311g(d) scrf=check guess=tcheck pop=(nbo,full) geom=connect ivity ---------------------------------------------------------------------- 1/38=1,40=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,70=2,74=-5,116=2/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------- NOO MOs ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N 0. 0. 0.32308 O 0. 1.10044 -0.14135 O 0. -1.10044 -0.14135 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.323078 2 8 0 0.000000 1.100444 -0.141347 3 8 0 0.000000 -1.100444 -0.141347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.194432 0.000000 3 O 1.194432 2.200889 0.000000 Stoichiometry NO2(2) Framework group C2V[C2(N),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.323078 2 8 0 0.000000 1.100444 -0.141347 3 8 0 0.000000 -1.100444 -0.141347 --------------------------------------------------------------------- Rotational constants (GHZ): 240.5699749 13.0457511 12.3746901 Standard basis: 6-311G(d) (5D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 54 basis functions, 96 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0081286163 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 54 RedAO= T NBF= 22 6 9 17 NBsUse= 54 1.00D-06 NBFU= 22 6 9 17 Initial guess read from the checkpoint file: D:\3rdyearlab\Mini-project\Gaussian outputs\NOO_Freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 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. Keep R1 and R2 ints in memory in canonical form, NReq=3658860. SCF Done: E(UB3LYP) = -205.132719824 A.U. after 1 cycles Convg = 0.1335D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state is 2-A1. Alpha occ. eigenvalues -- -19.23417 -19.23415 -14.55855 -1.29371 -1.14656 Alpha occ. eigenvalues -- -0.68036 -0.58435 -0.57758 -0.57488 -0.38790 Alpha occ. eigenvalues -- -0.38354 -0.29013 Alpha virt. eigenvalues -- -0.09263 0.20930 0.36044 0.51504 0.51593 Alpha virt. eigenvalues -- 0.56371 0.56668 0.69827 0.73168 0.76317 Alpha virt. eigenvalues -- 0.77805 0.81750 0.83698 1.29249 1.35441 Alpha virt. eigenvalues -- 1.67742 1.74055 1.75276 2.08198 2.29958 Alpha virt. eigenvalues -- 2.71534 2.71916 2.73060 2.79761 2.95663 Alpha virt. eigenvalues -- 3.18584 3.19943 3.41448 3.44472 3.64851 Alpha virt. eigenvalues -- 3.67981 3.82009 4.32460 4.75264 4.75441 Alpha virt. eigenvalues -- 4.76718 4.80675 5.33153 5.90762 35.24794 Alpha virt. eigenvalues -- 49.71210 49.82303 Beta occ. eigenvalues -- -19.22493 -19.22489 -14.54762 -1.27506 -1.12534 Beta occ. eigenvalues -- -0.64713 -0.56371 -0.55437 -0.53873 -0.37611 Beta occ. eigenvalues -- -0.34757 Beta virt. eigenvalues -- -0.14537 -0.07607 0.22231 0.38367 0.52242 Beta virt. eigenvalues -- 0.54412 0.56826 0.58103 0.70384 0.75210 Beta virt. eigenvalues -- 0.76681 0.80018 0.82332 0.85007 1.30428 Beta virt. eigenvalues -- 1.36692 1.68341 1.77354 1.79033 2.10246 Beta virt. eigenvalues -- 2.31566 2.73366 2.73696 2.75633 2.82250 Beta virt. eigenvalues -- 2.96581 3.21661 3.22806 3.42675 3.45920 Beta virt. eigenvalues -- 3.65860 3.70979 3.85037 4.33498 4.75936 Beta virt. eigenvalues -- 4.77404 4.78869 4.83312 5.35137 5.91872 Beta virt. eigenvalues -- 35.25933 49.72138 49.83220 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.23417 -19.23415 -14.55855 -1.29371 -1.14656 1 1 N 1S 0.00000 0.00000 0.55729 -0.08975 0.00000 2 2S 0.00000 0.00023 0.46605 -0.14121 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00066 0.00000 0.00000 0.00000 0.15058 5 2PZ 0.00000 -0.00017 -0.00110 -0.04980 0.00000 6 3S 0.00000 -0.00071 0.01330 0.41492 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00179 0.00000 0.00000 0.00000 0.21830 9 3PZ 0.00000 0.00039 -0.00064 -0.07535 0.00000 10 4S 0.00000 0.00697 -0.00289 0.11060 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00526 0.00000 0.00000 0.00000 0.00054 13 4PZ 0.00000 -0.00232 0.00024 -0.00300 0.00000 14 5D 0 0.00000 0.00036 -0.00046 -0.00540 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00081 0.00000 0.00000 0.00000 -0.02681 17 5D+2 0.00000 0.00061 -0.00143 -0.02201 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 O 1S 0.38973 0.38973 -0.00003 -0.06348 -0.07944 20 2S 0.33224 0.33231 0.00008 -0.10150 -0.12734 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.00087 -0.00098 -0.00041 -0.05871 -0.05347 23 2PZ 0.00035 0.00037 0.00020 0.02209 0.03030 24 3S 0.00941 0.00911 -0.00034 0.29898 0.37650 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -0.00075 -0.00027 0.00127 -0.08891 -0.07838 27 3PZ 0.00033 0.00019 -0.00061 0.03204 0.04479 28 4S -0.00680 -0.00620 -0.00033 0.16431 0.25599 29 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PY 0.00179 0.00217 0.00029 -0.03255 -0.03831 31 4PZ -0.00134 -0.00039 -0.00029 0.01036 0.02161 32 5D 0 -0.00013 0.00015 0.00016 -0.00456 -0.00054 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.00016 -0.00018 0.00070 -0.00821 -0.01082 35 5D+2 -0.00030 -0.00007 0.00070 -0.01128 -0.00820 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 O 1S -0.38973 0.38973 -0.00003 -0.06348 0.07944 38 2S -0.33224 0.33231 0.00008 -0.10150 0.12734 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.00087 0.00098 0.00041 0.05871 -0.05347 41 2PZ -0.00035 0.00037 0.00020 0.02209 -0.03030 42 3S -0.00941 0.00911 -0.00034 0.29898 -0.37650 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.00075 0.00027 -0.00127 0.08891 -0.07838 45 3PZ -0.00033 0.00019 -0.00061 0.03204 -0.04479 46 4S 0.00680 -0.00620 -0.00033 0.16431 -0.25599 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00179 -0.00217 -0.00029 0.03255 -0.03831 49 4PZ 0.00134 -0.00039 -0.00029 0.01036 -0.02161 50 5D 0 0.00013 0.00015 0.00016 -0.00456 0.00054 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 -0.00016 0.00018 -0.00070 0.00821 -0.01082 53 5D+2 0.00030 -0.00007 0.00070 -0.01128 0.00820 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (B1)--O (B2)--O Eigenvalues -- -0.68036 -0.58435 -0.57758 -0.57488 -0.38790 1 1 N 1S -0.07931 -0.00678 0.00000 0.00000 0.00000 2 2S -0.12837 -0.01099 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.21156 0.00000 4 2PY 0.00000 0.00000 -0.16245 0.00000 -0.02173 5 2PZ 0.05897 0.21040 0.00000 0.00000 0.00000 6 3S 0.41221 0.02380 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.32859 0.00000 8 3PY 0.00000 0.00000 -0.25239 0.00000 -0.04279 9 3PZ 0.08231 0.32181 0.00000 0.00000 0.00000 10 4S 0.32298 0.05870 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.21813 0.00000 12 4PY 0.00000 0.00000 -0.06589 0.00000 0.09577 13 4PZ 0.04878 0.20055 0.00000 0.00000 0.00000 14 5D 0 -0.00411 -0.02652 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 -0.02232 0.00000 16 5D-1 0.00000 0.00000 0.00842 0.00000 0.04644 17 5D+2 -0.00109 -0.00788 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 O 1S 0.06178 -0.01946 -0.04316 0.00000 -0.00146 20 2S 0.10013 -0.03139 -0.06998 0.00000 -0.00271 21 2PX 0.00000 0.00000 0.00000 0.14313 0.00000 22 2PY -0.08500 0.11206 0.13880 0.00000 0.13596 23 2PZ 0.06715 0.09637 -0.10502 0.00000 0.18641 24 3S -0.30043 0.09167 0.20649 0.00000 0.01029 25 3PX 0.00000 0.00000 0.00000 0.21454 0.00000 26 3PY -0.11598 0.16314 0.19245 0.00000 0.19199 27 3PZ 0.09504 0.14311 -0.15052 0.00000 0.27504 28 4S -0.34701 0.14211 0.27267 0.00000 -0.04522 29 4PX 0.00000 0.00000 0.00000 0.14667 0.00000 30 4PY -0.05909 0.10118 0.12799 0.00000 0.19595 31 4PZ 0.05653 0.10075 -0.10521 0.00000 0.23398 32 5D 0 -0.00194 0.01471 0.00220 0.00000 0.01049 33 5D+1 0.00000 0.00000 0.00000 0.00873 0.00000 34 5D-1 -0.00982 -0.00862 0.01420 0.00000 -0.00871 35 5D+2 -0.00665 0.01380 0.01074 0.00000 0.00700 36 5D-2 0.00000 0.00000 0.00000 -0.02192 0.00000 37 3 O 1S 0.06178 -0.01946 0.04316 0.00000 0.00146 38 2S 0.10013 -0.03139 0.06998 0.00000 0.00271 39 2PX 0.00000 0.00000 0.00000 0.14313 0.00000 40 2PY 0.08500 -0.11206 0.13880 0.00000 0.13596 41 2PZ 0.06715 0.09637 0.10502 0.00000 -0.18641 42 3S -0.30043 0.09167 -0.20649 0.00000 -0.01029 43 3PX 0.00000 0.00000 0.00000 0.21454 0.00000 44 3PY 0.11598 -0.16314 0.19245 0.00000 0.19199 45 3PZ 0.09504 0.14311 0.15052 0.00000 -0.27504 46 4S -0.34701 0.14211 -0.27267 0.00000 0.04522 47 4PX 0.00000 0.00000 0.00000 0.14667 0.00000 48 4PY 0.05909 -0.10118 0.12799 0.00000 0.19595 49 4PZ 0.05653 0.10075 0.10521 0.00000 -0.23398 50 5D 0 -0.00194 0.01471 -0.00220 0.00000 -0.01049 51 5D+1 0.00000 0.00000 0.00000 0.00873 0.00000 52 5D-1 0.00982 0.00862 0.01420 0.00000 -0.00871 53 5D+2 -0.00665 0.01380 -0.01074 0.00000 -0.00700 54 5D-2 0.00000 0.00000 0.00000 0.02192 0.00000 11 12 13 14 15 (A2)--O (A1)--O (B1)--V (A1)--V (B2)--V Eigenvalues -- -0.38354 -0.29013 -0.09263 0.20930 0.36044 1 1 N 1S 0.00000 -0.03592 0.00000 -0.06095 0.00000 2 2S 0.00000 -0.05803 0.00000 -0.09993 0.00000 3 2PX 0.00000 0.00000 0.25656 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.22161 5 2PZ 0.00000 0.18843 0.00000 -0.18174 0.00000 6 3S 0.00000 0.15254 0.00000 0.25849 0.00000 7 3PX 0.00000 0.00000 0.39795 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.33766 9 3PZ 0.00000 0.27987 0.00000 -0.31142 0.00000 10 4S 0.00000 0.53540 0.00000 2.22933 0.00000 11 4PX 0.00000 0.00000 0.47469 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 2.71227 13 4PZ 0.00000 0.20853 0.00000 -0.90368 0.00000 14 5D 0 0.00000 0.02836 0.00000 0.01743 0.00000 15 5D+1 0.00000 0.00000 0.01061 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.04414 17 5D+2 0.00000 0.03475 0.00000 0.06373 0.00000 18 5D-2 0.05377 0.00000 0.00000 0.00000 0.00000 19 2 O 1S 0.00000 0.00988 0.00000 0.04355 0.04609 20 2S 0.00000 0.01663 0.00000 0.07289 0.07675 21 2PX 0.22421 0.00000 -0.18459 0.00000 0.00000 22 2PY 0.00000 0.02196 0.00000 0.18097 0.06261 23 2PZ 0.00000 -0.19805 0.00000 0.00667 -0.09905 24 3S 0.00000 -0.06447 0.00000 -0.24175 -0.23727 25 3PX 0.32448 0.00000 -0.25652 0.00000 0.00000 26 3PY 0.00000 0.03399 0.00000 0.24853 0.04964 27 3PZ 0.00000 -0.27989 0.00000 0.00033 -0.12447 28 4S 0.00000 -0.08792 0.00000 -0.99738 -1.84461 29 4PX 0.31434 0.00000 -0.36536 0.00000 0.00000 30 4PY 0.00000 0.03859 0.00000 0.81175 0.90636 31 4PZ 0.00000 -0.31673 0.00000 -0.03816 -0.65722 32 5D 0 0.00000 0.00195 0.00000 -0.01491 0.00876 33 5D+1 0.00688 0.00000 0.00479 0.00000 0.00000 34 5D-1 0.00000 0.00384 0.00000 0.00643 -0.01357 35 5D+2 0.00000 0.00364 0.00000 -0.00702 -0.00315 36 5D-2 -0.01531 0.00000 -0.00814 0.00000 0.00000 37 3 O 1S 0.00000 0.00988 0.00000 0.04355 -0.04609 38 2S 0.00000 0.01663 0.00000 0.07289 -0.07675 39 2PX -0.22421 0.00000 -0.18459 0.00000 0.00000 40 2PY 0.00000 -0.02196 0.00000 -0.18097 0.06261 41 2PZ 0.00000 -0.19805 0.00000 0.00667 0.09905 42 3S 0.00000 -0.06447 0.00000 -0.24175 0.23727 43 3PX -0.32448 0.00000 -0.25652 0.00000 0.00000 44 3PY 0.00000 -0.03399 0.00000 -0.24853 0.04964 45 3PZ 0.00000 -0.27989 0.00000 0.00033 0.12447 46 4S 0.00000 -0.08792 0.00000 -0.99738 1.84461 47 4PX -0.31434 0.00000 -0.36536 0.00000 0.00000 48 4PY 0.00000 -0.03859 0.00000 -0.81175 0.90636 49 4PZ 0.00000 -0.31673 0.00000 -0.03816 0.65722 50 5D 0 0.00000 0.00195 0.00000 -0.01491 -0.00876 51 5D+1 -0.00688 0.00000 0.00479 0.00000 0.00000 52 5D-1 0.00000 -0.00384 0.00000 -0.00643 -0.01357 53 5D+2 0.00000 0.00364 0.00000 -0.00702 0.00315 54 5D-2 -0.01531 0.00000 0.00814 0.00000 0.00000 16 17 18 19 20 (A1)--V (B1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.51504 0.51593 0.56371 0.56668 0.69827 1 1 N 1S 0.03653 0.00000 0.00000 0.10605 0.00079 2 2S 0.06923 0.00000 0.00000 0.20915 -0.00485 3 2PX 0.00000 -0.20860 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.28635 0.00000 0.00000 5 2PZ -0.20559 0.00000 0.00000 0.05493 0.04638 6 3S -0.42482 0.00000 0.00000 -1.49490 0.18433 7 3PX 0.00000 -0.74258 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.83525 0.00000 0.00000 9 3PZ -0.72034 0.00000 0.00000 0.14230 0.00129 10 4S -0.01083 0.00000 0.00000 2.32547 1.86908 11 4PX 0.00000 1.23231 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 1.91301 0.00000 0.00000 13 4PZ 1.37524 0.00000 0.00000 -0.58093 -0.64966 14 5D 0 0.04448 0.00000 0.00000 -0.03335 -0.02887 15 5D+1 0.00000 0.03672 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 -0.02950 0.00000 0.00000 17 5D+2 0.01350 0.00000 0.00000 -0.02038 -0.07656 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 O 1S 0.00015 0.00000 -0.00294 0.02131 0.02025 20 2S 0.00114 0.00000 -0.00380 0.04158 0.03453 21 2PX 0.00000 -0.07508 0.00000 0.00000 0.00000 22 2PY -0.01313 0.00000 -0.10809 -0.06227 -0.17115 23 2PZ -0.05814 0.00000 -0.00006 0.08353 -0.00216 24 3S 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-0.00001 0.00000 0.00001 38 2S 0.00000 0.00000 -0.00002 0.00000 0.00002 39 2PX 0.00000 0.00000 0.00000 -0.00033 0.00000 40 2PY 0.00000 0.00000 -0.00026 0.00000 -0.00136 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00003 0.00000 0.00069 0.00000 -0.00057 43 3PX 0.00000 0.00000 0.00000 -0.00278 0.00000 44 3PY -0.00037 0.00000 -0.00217 0.00000 -0.00920 45 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 46 4S -0.00217 0.00000 0.00491 0.00000 -0.00741 47 4PX 0.00000 0.00000 0.00000 -0.01699 0.00000 48 4PY -0.00920 0.00000 -0.00741 0.00000 -0.03232 49 4PZ 0.00000 -0.00050 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 -0.00005 0.00000 -0.00003 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 -0.00007 0.00000 -0.00008 54 5D-2 0.00000 0.00000 0.00000 -0.00006 0.00000 31 32 33 34 35 31 4PZ 0.26785 32 5D 0 0.00000 0.00072 33 5D+1 0.00000 0.00000 0.00023 34 5D-1 0.00000 0.00000 0.00000 0.00132 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00119 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ -0.00005 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ -0.00050 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 -0.00005 0.00000 0.00000 -0.00007 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 -0.00003 0.00000 0.00000 -0.00008 49 4PZ -0.00009 0.00000 0.00000 -0.00006 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 -0.00006 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5D-2 0.00144 37 3 O 1S 0.00000 0.64050 38 2S 0.00000 0.51467 0.52602 39 2PX 0.00000 0.00000 0.00000 0.14150 40 2PY 0.00000 0.00000 0.00000 0.00000 0.12851 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.04977 -0.09543 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.12648 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.11121 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 -0.02280 -0.03832 0.00000 0.00000 47 4PX -0.00006 0.00000 0.00000 0.03639 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 0.02631 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.15889 42 3S 0.00000 0.73915 43 3PX 0.00000 0.00000 0.30195 44 3PY 0.00000 0.00000 0.00000 0.25720 45 3PZ 0.14097 0.00000 0.00000 0.00000 0.33405 46 4S 0.00000 0.48417 0.00000 0.00000 0.00000 47 4PX 0.00000 0.00000 0.16811 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.11787 0.00000 49 4PZ 0.04005 0.00000 0.00000 0.00000 0.18382 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4S 0.63751 47 4PX 0.00000 0.24469 48 4PY 0.00000 0.00000 0.15108 49 4PZ 0.00000 0.00000 0.00000 0.26785 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00072 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 5D+1 0.00023 52 5D-1 0.00000 0.00132 53 5D+2 0.00000 0.00000 0.00119 54 5D-2 0.00000 0.00000 0.00000 0.00144 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.09507 0.54762 0.54745 0.00017 2 2S 0.89636 0.44799 0.44837 -0.00039 3 2PX 0.20733 0.10570 0.10163 0.00407 4 2PY 0.25102 0.12404 0.12698 -0.00294 5 2PZ 0.29144 0.19159 0.09985 0.09174 6 3S 0.97118 0.50756 0.46362 0.04393 7 3PX 0.48907 0.24914 0.23994 0.00920 8 3PY 0.56718 0.27955 0.28764 -0.00809 9 3PZ 0.62347 0.39005 0.23342 0.15664 10 4S 0.47774 0.30584 0.17190 0.13394 11 4PX 0.32756 0.16464 0.16292 0.00172 12 4PY 0.03769 0.01284 0.02485 -0.01201 13 4PZ 0.31258 0.16702 0.14555 0.02147 14 5D 0 0.01693 0.01025 0.00668 0.00357 15 5D+1 0.00499 0.00208 0.00290 -0.00082 16 5D-1 0.04128 0.01987 0.02141 -0.00153 17 5D+2 0.02016 0.01417 0.00599 0.00818 18 5D-2 0.03615 0.01803 0.01812 -0.00009 19 2 O 1S 1.08408 0.54196 0.54212 -0.00016 20 2S 0.90915 0.45461 0.45454 0.00007 21 2PX 0.31189 0.15587 0.15602 -0.00015 22 2PY 0.29234 0.14634 0.14600 0.00035 23 2PZ 0.34709 0.21598 0.13111 0.08487 24 3S 1.05543 0.53342 0.52201 0.01141 25 3PX 0.64372 0.32168 0.32204 -0.00036 26 3PY 0.61554 0.30839 0.30716 0.00123 27 3PZ 0.69772 0.42087 0.27685 0.14402 28 4S 0.85660 0.42233 0.43427 -0.01194 29 4PX 0.50564 0.24954 0.25611 -0.00657 30 4PY 0.33154 0.15975 0.17179 -0.01203 31 4PZ 0.49311 0.27900 0.21411 0.06490 32 5D 0 0.00302 0.00156 0.00146 0.00010 33 5D+1 0.00087 0.00046 0.00041 0.00005 34 5D-1 0.00658 0.00314 0.00344 -0.00030 35 5D+2 0.00676 0.00345 0.00331 0.00015 36 5D-2 0.00533 0.00266 0.00267 -0.00001 37 3 O 1S 1.08408 0.54196 0.54212 -0.00016 38 2S 0.90915 0.45461 0.45454 0.00007 39 2PX 0.31189 0.15587 0.15602 -0.00015 40 2PY 0.29234 0.14634 0.14600 0.00035 41 2PZ 0.34709 0.21598 0.13111 0.08487 42 3S 1.05543 0.53342 0.52201 0.01141 43 3PX 0.64372 0.32168 0.32204 -0.00036 44 3PY 0.61554 0.30839 0.30716 0.00123 45 3PZ 0.69772 0.42087 0.27685 0.14402 46 4S 0.85660 0.42233 0.43427 -0.01194 47 4PX 0.50564 0.24954 0.25611 -0.00657 48 4PY 0.33154 0.15975 0.17179 -0.01203 49 4PZ 0.49311 0.27900 0.21411 0.06490 50 5D 0 0.00302 0.00156 0.00146 0.00010 51 5D+1 0.00087 0.00046 0.00041 0.00005 52 5D-1 0.00658 0.00314 0.00344 -0.00030 53 5D+2 0.00676 0.00345 0.00331 0.00015 54 5D-2 0.00533 0.00266 0.00267 -0.00001 Condensed to atoms (all electrons): 1 2 3 1 N 6.189782 0.238706 0.238706 2 O 0.238706 8.021267 -0.093570 3 O 0.238706 -0.093570 8.021267 Mulliken atomic charges: 1 1 N 0.332806 2 O -0.166403 3 O -0.166403 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.332806 2 O -0.166403 3 O -0.166403 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.802923 -0.177090 -0.177090 2 O -0.177090 0.425170 0.027548 3 O -0.177090 0.027548 0.425170 Mulliken atomic spin densities: 1 1 N 0.448744 2 O 0.275628 3 O 0.275628 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 108.6299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3123 Tot= 0.3123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5900 YY= -18.0390 ZZ= -15.3718 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4103 YY= -2.0387 ZZ= 0.6284 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8277 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1550 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1700 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3265 YYYY= -89.7876 ZZZZ= -15.9858 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.1391 XXZZ= -4.3141 YYZZ= -17.0858 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.500812861629D+01 E-N=-9.133127619734D+02 KE= 3.055043615773D+02 Symmetry A1 KE= 1.797700526897D+02 Symmetry A2 KE= 7.618136039187D+00 Symmetry B1 KE= 5.825626910670D+00 Symmetry B2 KE= 1.122905459378D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -19.234172 29.123235 2 (A1)--O -19.234146 29.126061 3 (A1)--O -14.558549 22.054468 4 (A1)--O -1.293712 2.729460 5 (B2)--O -1.146563 2.973679 6 (A1)--O -0.680356 3.020829 7 (A1)--O -0.584351 2.120811 8 (B2)--O -0.577578 2.741268 9 (B1)--O -0.574880 1.948585 10 (B2)--O -0.387905 2.680905 11 (A2)--O -0.383541 2.550650 12 (A1)--O -0.290125 2.831635 13 (B1)--V -0.092634 2.881997 14 (A1)--V 0.209301 3.650952 15 (B2)--V 0.360437 2.650439 16 (A1)--V 0.515042 1.879467 17 (B1)--V 0.515932 1.834221 18 (B2)--V 0.563710 2.616817 19 (A1)--V 0.566680 3.146200 20 (A1)--V 0.698274 2.465577 21 (B2)--V 0.731676 2.950940 22 (A2)--V 0.763166 2.498052 23 (A1)--V 0.778045 2.220146 24 (B1)--V 0.817498 2.374567 25 (B2)--V 0.836975 2.228589 26 (A1)--V 1.292487 3.883124 27 (B2)--V 1.354412 4.234418 28 (A2)--V 1.677421 3.413555 29 (B1)--V 1.740553 3.253374 30 (A1)--V 1.752763 3.419665 31 (B2)--V 2.081983 4.216445 32 (A1)--V 2.299580 4.421411 33 (A2)--V 2.715340 4.526544 34 (B2)--V 2.719160 4.545359 35 (B1)--V 2.730604 4.706356 36 (A1)--V 2.797614 4.636399 37 (B1)--V 2.956629 5.477317 38 (B2)--V 3.185835 5.253457 39 (A1)--V 3.199430 6.305576 40 (A2)--V 3.414475 5.392511 41 (B2)--V 3.444720 6.933701 42 (B1)--V 3.648511 8.248305 43 (A1)--V 3.679811 7.096297 44 (A1)--V 3.820089 7.833993 45 (B2)--V 4.324597 10.202912 46 (B1)--V 4.752641 11.631074 47 (B2)--V 4.754408 11.618479 48 (A2)--V 4.767180 11.594096 49 (A1)--V 4.806753 11.569615 50 (A1)--V 5.331528 11.970203 51 (B2)--V 5.907615 11.543589 52 (A1)--V 35.247942 89.012637 53 (A1)--V 49.712102 123.746510 54 (B2)--V 49.823034 123.704835 Orbital energies and kinetic energies (beta): 1 2 1 (B2)--O -19.224925 29.137250 2 (A1)--O -19.224892 29.140181 3 (A1)--O -14.547619 22.064364 4 (A1)--O -1.275064 2.697611 5 (B2)--O -1.125342 2.938709 6 (A1)--O -0.647130 3.072218 7 (B1)--O -0.563712 1.938521 8 (B2)--O -0.554367 2.728592 9 (A1)--O -0.538734 1.969020 10 (A2)--O -0.376110 2.533743 11 (B2)--O -0.347565 2.581179 12 (A1)--V -0.145372 2.677101 13 (B1)--V -0.076069 2.865307 14 (A1)--V 0.222313 3.610865 15 (B2)--V 0.383666 2.518596 16 (B1)--V 0.522417 1.845799 17 (A1)--V 0.544124 1.910769 18 (B2)--V 0.568258 2.642806 19 (A1)--V 0.581025 3.237159 20 (A1)--V 0.703837 2.495122 21 (B2)--V 0.752096 3.064994 22 (A2)--V 0.766809 2.510280 23 (A1)--V 0.800183 2.283535 24 (B1)--V 0.823323 2.380612 25 (B2)--V 0.850065 2.293201 26 (A1)--V 1.304278 3.910309 27 (B2)--V 1.366923 4.268875 28 (A2)--V 1.683406 3.414129 29 (B1)--V 1.773537 3.264121 30 (A1)--V 1.790332 3.415903 31 (B2)--V 2.102459 4.222834 32 (A1)--V 2.315660 4.436453 33 (A2)--V 2.733655 4.526379 34 (B2)--V 2.736959 4.540474 35 (B1)--V 2.756327 4.720278 36 (A1)--V 2.822501 4.636973 37 (B1)--V 2.965815 5.445867 38 (B2)--V 3.216614 5.268104 39 (A1)--V 3.228065 6.254462 40 (A2)--V 3.426751 5.395088 41 (B2)--V 3.459196 6.924479 42 (B1)--V 3.658597 8.260989 43 (A1)--V 3.709788 7.077224 44 (A1)--V 3.850370 7.938852 45 (B2)--V 4.334983 10.200910 46 (B1)--V 4.759363 11.634301 47 (A2)--V 4.774037 11.595789 48 (B2)--V 4.788689 11.647405 49 (A1)--V 4.833119 11.597892 50 (A1)--V 5.351372 11.966698 51 (B2)--V 5.918723 11.542721 52 (A1)--V 35.259326 89.009056 53 (A1)--V 49.721376 123.739265 54 (B2)--V 49.832204 123.697935 Total kinetic energy from orbitals= 2.047029729776D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.42332 136.77653 48.80526 45.62374 2 O(17) 0.06539 -39.63682 -14.14340 -13.22142 3 O(17) 0.06539 -39.63682 -14.14340 -13.22142 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.494762 -0.556350 1.051111 2 Atom -0.792968 -0.729841 1.522809 3 Atom -0.792968 -0.729841 1.522809 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.302827 3 Atom 0.000000 0.000000 0.302827 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5563 -21.457 -7.656 -7.157 0.0000 1.0000 0.0000 1 N(14) Bbb -0.4948 -19.082 -6.809 -6.365 1.0000 0.0000 0.0000 Bcc 1.0511 40.539 14.465 13.522 0.0000 0.0000 1.0000 Baa -0.7930 57.379 20.474 19.139 1.0000 0.0000 0.0000 2 O(17) Bbb -0.7698 55.705 19.877 18.581 0.0000 0.9914 0.1309 Bcc 1.5628 -113.084 -40.351 -37.721 0.0000 -0.1309 0.9914 Baa -0.7930 57.379 20.474 19.139 1.0000 0.0000 0.0000 3 O(17) Bbb -0.7698 55.705 19.877 18.581 0.0000 0.9914 -0.1309 Bcc 1.5628 -113.084 -40.351 -37.721 0.0000 0.1309 0.9914 --------------------------------------------------------------------------------- ******************************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 Analyzing the SCF density Job title: NOO MOs Storage needed: 9048 in NPA, 11853 in NBO ( 33554392 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99970 2 N 1 S Val( 2S) 1.20537 3 N 1 S Ryd( 3S) 0.02872 4 N 1 S Ryd( 4S) 0.00003 5 N 1 px Val( 2p) 1.01139 6 N 1 px Ryd( 3p) 0.00061 7 N 1 px Ryd( 4p) 0.00000 8 N 1 py Val( 2p) 0.92760 9 N 1 py Ryd( 3p) 0.01827 10 N 1 py Ryd( 4p) 0.00024 11 N 1 pz Val( 2p) 1.27278 12 N 1 pz Ryd( 3p) 0.00507 13 N 1 pz Ryd( 4p) 0.00010 14 N 1 dxy Ryd( 3d) 0.00577 15 N 1 dxz Ryd( 3d) 0.00154 16 N 1 dyz Ryd( 3d) 0.00421 17 N 1 dx2y2 Ryd( 3d) 0.00155 18 N 1 dz2 Ryd( 3d) 0.00307 19 O 2 S Cor( 1S) 1.99980 20 O 2 S Val( 2S) 1.75264 21 O 2 S Ryd( 3S) 0.00385 22 O 2 S Ryd( 4S) 0.00000 23 O 2 px Val( 2p) 1.48668 24 O 2 px Ryd( 3p) 0.00146 25 O 2 px Ryd( 4p) 0.00001 26 O 2 py Val( 2p) 1.40597 27 O 2 py Ryd( 3p) 0.00188 28 O 2 py Ryd( 4p) 0.00015 29 O 2 pz Val( 2p) 1.59621 30 O 2 pz Ryd( 3p) 0.00230 31 O 2 pz Ryd( 4p) 0.00003 32 O 2 dxy Ryd( 3d) 0.00189 33 O 2 dxz Ryd( 3d) 0.00031 34 O 2 dyz Ryd( 3d) 0.00149 35 O 2 dx2y2 Ryd( 3d) 0.00140 36 O 2 dz2 Ryd( 3d) 0.00092 37 O 3 S Cor( 1S) 1.99980 38 O 3 S Val( 2S) 1.75264 39 O 3 S Ryd( 3S) 0.00385 40 O 3 S Ryd( 4S) 0.00000 41 O 3 px Val( 2p) 1.48668 42 O 3 px Ryd( 3p) 0.00146 43 O 3 px Ryd( 4p) 0.00001 44 O 3 py Val( 2p) 1.40597 45 O 3 py Ryd( 3p) 0.00188 46 O 3 py Ryd( 4p) 0.00015 47 O 3 pz Val( 2p) 1.59621 48 O 3 pz Ryd( 3p) 0.00230 49 O 3 pz Ryd( 4p) 0.00003 50 O 3 dxy Ryd( 3d) 0.00189 51 O 3 dxz Ryd( 3d) 0.00031 52 O 3 dyz Ryd( 3d) 0.00149 53 O 3 dx2y2 Ryd( 3d) 0.00140 54 O 3 dz2 Ryd( 3d) 0.00092 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.51397 1.99970 4.41715 0.06918 6.48603 O 2 -0.25699 1.99980 6.24150 0.01568 8.25699 O 3 -0.25699 1.99980 6.24150 0.01568 8.25699 ======================================================================= * Total * 0.00000 5.99930 16.90016 0.10054 23.00000 Natural Population -------------------------------------------------------- Core 5.99930 ( 99.9883% of 6) Valence 16.90016 ( 99.4127% of 17) Natural Minimal Basis 22.89946 ( 99.5629% of 23) Natural Rydberg Basis 0.10054 ( 0.4371% of 23) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.21)2p( 3.21)3S( 0.03)3p( 0.02)3d( 0.02) O 2 [core]2S( 1.75)2p( 4.49)3p( 0.01)3d( 0.01) O 3 [core]2S( 1.75)2p( 4.49)3p( 0.01)3d( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99990 -14.44277 2 N 1 S Val( 2S) 0.66935 -0.58626 3 N 1 S Ryd( 3S) 0.02515 0.58807 4 N 1 S Ryd( 4S) 0.00001 34.91646 5 N 1 px Val( 2p) 0.51251 -0.32547 6 N 1 px Ryd( 3p) 0.00026 0.60595 7 N 1 px Ryd( 4p) 0.00000 3.44344 8 N 1 py Val( 2p) 0.45672 -0.21808 9 N 1 py Ryd( 3p) 0.00895 0.72514 10 N 1 py Ryd( 4p) 0.00011 3.92318 11 N 1 pz Val( 2p) 0.78101 -0.35920 12 N 1 pz Ryd( 3p) 0.00297 0.62100 13 N 1 pz Ryd( 4p) 0.00008 3.45823 14 N 1 dxy Ryd( 3d) 0.00288 2.15705 15 N 1 dxz Ryd( 3d) 0.00060 1.88557 16 N 1 dyz Ryd( 3d) 0.00201 2.86695 17 N 1 dx2y2 Ryd( 3d) 0.00104 2.78359 18 N 1 dz2 Ryd( 3d) 0.00135 2.09713 19 O 2 S Cor( 1S) 0.99990 -19.03891 20 O 2 S Val( 2S) 0.87754 -0.96792 21 O 2 S Ryd( 3S) 0.00191 1.43432 22 O 2 S Ryd( 4S) 0.00000 49.59632 23 O 2 px Val( 2p) 0.74005 -0.34731 24 O 2 px Ryd( 3p) 0.00073 0.81281 25 O 2 px Ryd( 4p) 0.00000 4.68291 26 O 2 py Val( 2p) 0.69979 -0.34249 27 O 2 py Ryd( 3p) 0.00121 0.81236 28 O 2 py Ryd( 4p) 0.00008 5.05141 29 O 2 pz Val( 2p) 0.94162 -0.38382 30 O 2 pz Ryd( 3p) 0.00174 0.82667 31 O 2 pz Ryd( 4p) 0.00001 4.74465 32 O 2 dxy Ryd( 3d) 0.00093 2.93202 33 O 2 dxz Ryd( 3d) 0.00017 2.76075 34 O 2 dyz Ryd( 3d) 0.00073 3.24769 35 O 2 dx2y2 Ryd( 3d) 0.00071 3.30531 36 O 2 dz2 Ryd( 3d) 0.00044 2.93196 37 O 3 S Cor( 1S) 0.99990 -19.03891 38 O 3 S Val( 2S) 0.87754 -0.96792 39 O 3 S Ryd( 3S) 0.00191 1.43432 40 O 3 S Ryd( 4S) 0.00000 49.59632 41 O 3 px Val( 2p) 0.74005 -0.34731 42 O 3 px Ryd( 3p) 0.00073 0.81281 43 O 3 px Ryd( 4p) 0.00000 4.68291 44 O 3 py Val( 2p) 0.69979 -0.34249 45 O 3 py Ryd( 3p) 0.00121 0.81236 46 O 3 py Ryd( 4p) 0.00008 5.05141 47 O 3 pz Val( 2p) 0.94162 -0.38382 48 O 3 pz Ryd( 3p) 0.00174 0.82667 49 O 3 pz Ryd( 4p) 0.00001 4.74465 50 O 3 dxy Ryd( 3d) 0.00093 2.93202 51 O 3 dxz Ryd( 3d) 0.00017 2.76075 52 O 3 dyz Ryd( 3d) 0.00073 3.24769 53 O 3 dx2y2 Ryd( 3d) 0.00071 3.30531 54 O 3 dz2 Ryd( 3d) 0.00044 2.93196 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.03511 0.99990 2.41958 0.04541 3.46489 O 2 -0.26756 0.99990 3.25900 0.00866 4.26756 O 3 -0.26756 0.99990 3.25900 0.00866 4.26756 ======================================================================= * Total * -0.50000 2.99969 8.93758 0.06273 12.00000 Natural Population -------------------------------------------------------- Core 2.99969 ( 99.9898% of 3) Valence 8.93758 ( 99.3064% of 9) Natural Minimal Basis 11.93727 ( 99.4773% of 12) Natural Rydberg Basis 0.06273 ( 0.5227% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.67)2p( 1.75)3S( 0.03)3p( 0.01)3d( 0.01) O 2 [core]2S( 0.88)2p( 2.38) O 3 [core]2S( 0.88)2p( 2.38) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 11.65842 0.34158 3 3 0 6 1 1 0.09 2(2) 0.90 11.42854 0.57146 3 3 0 6 1 1 0.00 3(3) 0.90 10.55325 1.44675 3 1 0 8 3 3 0.39 4(4) 0.90 11.22080 0.77920 3 2 0 7 2 2 0.39 5(5) 0.90 11.22080 0.77920 3 2 0 7 2 2 0.39 6(6) 0.90 11.22080 0.77920 3 2 0 7 2 2 0.39 7(7) 0.90 11.22080 0.77920 3 2 0 7 2 2 0.39 8(8) 0.90 11.22080 0.77920 3 2 0 7 2 2 0.39 9(9) 0.90 11.22080 0.77920 3 2 0 7 2 2 0.39 10(1) 0.80 11.65842 0.34158 3 3 0 6 1 1 0.09 11(2) 0.80 11.42854 0.57146 3 3 0 6 1 1 0.00 12(3) 0.80 10.55325 1.44675 3 1 0 8 3 3 0.39 13(4) 0.80 11.22080 0.77920 3 2 0 7 2 2 0.39 14(5) 0.80 11.22080 0.77920 3 2 0 7 2 2 0.39 15(6) 0.80 11.22080 0.77920 3 2 0 7 2 2 0.39 16(7) 0.80 11.22080 0.77920 3 2 0 7 2 2 0.39 17(8) 0.80 11.22080 0.77920 3 2 0 7 2 2 0.39 18(9) 0.80 11.22080 0.77920 3 2 0 7 2 2 0.39 19(1) 0.70 11.40030 0.59970 3 2 0 7 0 1 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 2.99969 ( 99.990% of 3) Valence Lewis 8.40061 ( 93.340% of 9) ================== ============================ Total Lewis 11.40030 ( 95.003% of 12) ----------------------------------------------------- Valence non-Lewis 0.56777 ( 4.731% of 12) Rydberg non-Lewis 0.03193 ( 0.266% of 12) ================== ============================ Total non-Lewis 0.59970 ( 4.997% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99937) BD ( 1) N 1 - O 2 ( 45.02%) 0.6710* N 1 s( 31.64%)p 2.16( 68.21%)d 0.00( 0.15%) 0.0000 0.5557 -0.0869 -0.0004 0.0000 0.0000 0.0000 0.7033 -0.0662 -0.0052 -0.4279 0.0084 -0.0002 0.0000 0.0000 -0.0318 -0.0224 -0.0005 ( 54.98%) 0.7415* O 2 s( 27.04%)p 2.69( 72.80%)d 0.01( 0.16%) 0.0000 0.5175 0.0513 -0.0002 0.0000 0.0000 0.0000 -0.8113 0.0321 0.0011 0.2619 -0.0099 0.0008 0.0000 0.0000 -0.0216 -0.0308 -0.0138 2. (0.99937) BD ( 1) N 1 - O 3 ( 45.02%) 0.6710* N 1 s( 31.64%)p 2.16( 68.21%)d 0.00( 0.15%) 0.0000 0.5557 -0.0869 -0.0004 0.0000 0.0000 0.0000 -0.7033 0.0662 0.0052 -0.4279 0.0084 -0.0002 0.0000 0.0000 0.0318 -0.0224 -0.0005 ( 54.98%) 0.7415* O 3 s( 27.04%)p 2.69( 72.80%)d 0.01( 0.16%) 0.0000 0.5175 0.0513 -0.0002 0.0000 0.0000 0.0000 0.8113 -0.0321 -0.0011 0.2619 -0.0099 0.0008 0.0000 0.0000 0.0216 -0.0308 -0.0138 3. (0.99990) 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 4. (0.99990) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99990) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99682) LP ( 1) N 1 s( 38.92%)p 1.57( 61.07%)d 0.00( 0.01%) 0.0000 0.6160 0.0991 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7803 0.0424 0.0059 0.0000 0.0000 0.0000 0.0083 -0.0042 7. (0.51337) LP*( 2) N 1 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9992 0.0226 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0341 0.0000 0.0000 0.0000 8. (0.99675) LP ( 1) O 2 s( 66.34%)p 0.51( 33.65%)d 0.00( 0.01%) -0.0003 0.8143 -0.0169 0.0001 0.0000 0.0000 0.0000 0.3748 -0.0062 0.0050 -0.4427 -0.0039 -0.0021 0.0000 0.0000 0.0090 0.0052 0.0015 9. (0.96465) LP ( 2) O 2 s( 6.85%)p13.59( 93.08%)d 0.01( 0.07%) -0.0003 0.2617 0.0047 0.0004 0.0000 0.0000 0.0000 0.4438 0.0098 0.0010 0.8566 0.0094 -0.0006 0.0000 0.0000 -0.0173 0.0102 0.0166 10. (0.74113) LP ( 3) O 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.9993 0.0039 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0348 0.0149 0.0000 0.0000 0.0000 11. (0.99675) LP ( 1) O 3 s( 66.34%)p 0.51( 33.65%)d 0.00( 0.01%) -0.0003 0.8143 -0.0169 0.0001 0.0000 0.0000 0.0000 -0.3748 0.0062 -0.0050 -0.4427 -0.0039 -0.0021 0.0000 0.0000 -0.0090 0.0052 0.0015 12. (0.96465) LP ( 2) O 3 s( 6.85%)p13.59( 93.08%)d 0.01( 0.07%) -0.0003 0.2617 0.0047 0.0004 0.0000 0.0000 0.0000 -0.4438 -0.0098 -0.0010 0.8566 0.0094 -0.0006 0.0000 0.0000 0.0173 0.0102 0.0166 13. (0.74113) LP ( 3) O 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.9993 0.0039 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0348 0.0149 0.0000 0.0000 0.0000 14. (0.01379) RY*( 1) N 1 s( 79.55%)p 0.08( 6.53%)d 0.17( 13.91%) 0.0000 0.0304 0.8914 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1492 0.2042 0.0368 0.0000 0.0000 0.0000 0.2156 0.3044 15. (0.00653) RY*( 2) N 1 s( 0.00%)p 1.00( 93.54%)d 0.07( 6.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1015 0.9601 -0.0569 0.0000 0.0000 0.0000 0.0000 0.0000 0.2541 0.0000 0.0000 16. (0.00288) RY*( 3) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 17. (0.00120) RY*( 4) N 1 s( 0.00%)p 1.00( 11.26%)d 7.88( 88.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 -0.2377 0.2359 0.0000 0.0000 0.0000 0.0000 0.0000 0.9420 0.0000 0.0000 18. (0.00068) RY*( 5) N 1 s( 13.95%)p 4.93( 68.73%)d 1.24( 17.33%) 0.0000 0.0340 0.3454 -0.1378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0267 -0.8094 0.1772 0.0000 0.0000 0.0000 -0.2819 -0.3062 19. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 95.40%)d 0.05( 4.60%) 20. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 8) N 1 s( 0.88%)p99.99( 98.86%)d 0.29( 0.26%) 22. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 24. (0.00000) RY*(11) N 1 s( 98.02%)p 0.02( 1.74%)d 0.00( 0.24%) 25. (0.00001) RY*(12) N 1 s( 1.73%)p 5.99( 10.39%)d50.65( 87.88%) 26. (0.00000) RY*(13) N 1 s( 3.67%)p 4.38( 16.06%)d21.90( 80.28%) 27. (0.00227) RY*( 1) O 2 s( 2.69%)p33.83( 91.00%)d 2.35( 6.32%) 0.0000 -0.0039 0.1639 0.0055 0.0000 0.0000 0.0000 0.0137 0.4702 0.0278 -0.0136 0.8292 0.0114 0.0000 0.0000 0.1734 -0.1002 -0.1518 28. (0.00075) RY*( 2) O 2 s( 0.00%)p 1.00( 95.63%)d 0.05( 4.37%) 0.0000 0.0000 0.0000 0.0000 0.0039 0.9777 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2071 -0.0291 0.0000 0.0000 0.0000 29. (0.00034) RY*( 3) O 2 s( 63.83%)p 0.50( 31.70%)d 0.07( 4.47%) 0.0000 -0.0131 0.7985 0.0232 0.0000 0.0000 0.0000 0.0407 0.2968 -0.3421 -0.0215 -0.3134 0.1072 0.0000 0.0000 0.1430 0.1026 0.1171 30. (0.00004) RY*( 4) O 2 s( 5.39%)p11.41( 61.46%)d 6.16( 33.16%) 31. (0.00001) RY*( 5) O 2 s( 5.24%)p 0.81( 4.27%)d17.26( 90.49%) 32. (0.00001) RY*( 6) O 2 s( 11.68%)p 7.49( 87.52%)d 0.07( 0.80%) 33. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*( 8) O 2 s( 0.49%)p99.99( 99.30%)d 0.44( 0.21%) 35. (0.00000) RY*( 9) O 2 s( 0.00%)p 1.00( 4.41%)d21.66( 95.59%) 36. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 37. (0.00000) RY*(11) O 2 s( 99.01%)p 0.00( 0.07%)d 0.01( 0.93%) 38. (0.00000) RY*(12) O 2 s( 7.85%)p 2.25( 17.70%)d 9.48( 74.45%) 39. (0.00000) RY*(13) O 2 s( 3.59%)p 2.08( 7.46%)d24.75( 88.94%) 40. (0.00227) RY*( 1) O 3 s( 2.69%)p33.83( 91.00%)d 2.35( 6.32%) 0.0000 -0.0039 0.1639 0.0055 0.0000 0.0000 0.0000 -0.0137 -0.4702 -0.0278 -0.0136 0.8292 0.0114 0.0000 0.0000 -0.1734 -0.1002 -0.1518 41. (0.00075) RY*( 2) O 3 s( 0.00%)p 1.00( 95.63%)d 0.05( 4.37%) 0.0000 0.0000 0.0000 0.0000 0.0039 0.9777 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2071 -0.0291 0.0000 0.0000 0.0000 42. (0.00034) RY*( 3) O 3 s( 63.83%)p 0.50( 31.70%)d 0.07( 4.47%) 0.0000 -0.0131 0.7985 0.0232 0.0000 0.0000 0.0000 -0.0407 -0.2968 0.3421 -0.0215 -0.3134 0.1072 0.0000 0.0000 -0.1430 0.1026 0.1171 43. (0.00004) RY*( 4) O 3 s( 5.39%)p11.41( 61.46%)d 6.16( 33.16%) 44. (0.00001) RY*( 5) O 3 s( 5.24%)p 0.81( 4.27%)d17.26( 90.49%) 45. (0.00001) RY*( 6) O 3 s( 11.68%)p 7.49( 87.52%)d 0.07( 0.80%) 46. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 47. (0.00000) RY*( 8) O 3 s( 0.49%)p99.99( 99.30%)d 0.44( 0.21%) 48. (0.00000) RY*( 9) O 3 s( 0.00%)p 1.00( 4.41%)d21.66( 95.59%) 49. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 50. (0.00000) RY*(11) O 3 s( 99.01%)p 0.00( 0.07%)d 0.01( 0.93%) 51. (0.00000) RY*(12) O 3 s( 7.85%)p 2.25( 17.70%)d 9.48( 74.45%) 52. (0.00000) RY*(13) O 3 s( 3.59%)p 2.08( 7.46%)d24.75( 88.94%) 53. (0.02720) BD*( 1) N 1 - O 2 ( 54.98%) 0.7415* N 1 s( 31.64%)p 2.16( 68.21%)d 0.00( 0.15%) 0.0000 0.5557 -0.0869 -0.0004 0.0000 0.0000 0.0000 0.7033 -0.0662 -0.0052 -0.4279 0.0084 -0.0002 0.0000 0.0000 -0.0318 -0.0224 -0.0005 ( 45.02%) -0.6710* O 2 s( 27.04%)p 2.69( 72.80%)d 0.01( 0.16%) 0.0000 0.5175 0.0513 -0.0002 0.0000 0.0000 0.0000 -0.8113 0.0321 0.0011 0.2619 -0.0099 0.0008 0.0000 0.0000 -0.0216 -0.0308 -0.0138 54. (0.02720) BD*( 1) N 1 - O 3 ( 54.98%) 0.7415* N 1 s( 31.64%)p 2.16( 68.21%)d 0.00( 0.15%) 0.0000 0.5557 -0.0869 -0.0004 0.0000 0.0000 0.0000 -0.7033 0.0662 0.0052 -0.4279 0.0084 -0.0002 0.0000 0.0000 0.0318 -0.0224 -0.0005 ( 45.02%) -0.6710* O 3 s( 27.04%)p 2.69( 72.80%)d 0.01( 0.16%) 0.0000 0.5175 0.0513 -0.0002 0.0000 0.0000 0.0000 0.8113 -0.0321 -0.0011 0.2619 -0.0099 0.0008 0.0000 0.0000 0.0216 -0.0308 -0.0138 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - O 2 112.9 90.0 123.6 90.0 10.7 72.0 270.0 4.9 2. BD ( 1) N 1 - O 3 112.9 270.0 123.6 270.0 10.7 72.0 90.0 4.9 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP*( 2) N 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 1) O 2 -- -- 140.2 90.0 -- -- -- -- 9. LP ( 2) O 2 -- -- 27.7 90.0 -- -- -- -- 10. LP ( 3) O 2 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 1) O 3 -- -- 140.2 270.0 -- -- -- -- 12. LP ( 2) O 3 -- -- 27.7 270.0 -- -- -- -- 13. LP ( 3) O 3 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - O 2 / 15. RY*( 2) N 1 0.26 2.04 0.029 1. BD ( 1) N 1 - O 2 / 40. RY*( 1) O 3 0.44 2.10 0.039 2. BD ( 1) N 1 - O 3 / 15. RY*( 2) N 1 0.26 2.04 0.029 2. BD ( 1) N 1 - O 3 / 27. RY*( 1) O 2 0.44 2.10 0.039 4. CR ( 1) O 2 / 15. RY*( 2) N 1 1.63 19.90 0.228 4. CR ( 1) O 2 / 54. BD*( 1) N 1 - O 3 0.60 19.50 0.138 5. CR ( 1) O 3 / 15. RY*( 2) N 1 1.63 19.90 0.228 5. CR ( 1) O 3 / 53. BD*( 1) N 1 - O 2 0.60 19.50 0.138 6. LP ( 1) N 1 / 27. RY*( 1) O 2 1.26 1.48 0.055 6. LP ( 1) N 1 / 40. RY*( 1) O 3 1.26 1.48 0.055 7. LP*( 2) N 1 / 20. RY*( 7) N 1 0.73 0.94 0.046 7. LP*( 2) N 1 / 23. RY*( 10) N 1 0.39 2.21 0.052 7. LP*( 2) N 1 / 28. RY*( 2) O 2 1.44 1.20 0.073 7. LP*( 2) N 1 / 35. RY*( 9) O 2 0.28 3.19 0.053 7. LP*( 2) N 1 / 41. RY*( 2) O 3 1.44 1.20 0.073 7. LP*( 2) N 1 / 48. RY*( 9) O 3 0.28 3.19 0.053 8. LP ( 1) O 2 / 14. RY*( 1) N 1 0.57 1.67 0.039 8. LP ( 1) O 2 / 15. RY*( 2) N 1 2.37 1.68 0.080 8. LP ( 1) O 2 / 17. RY*( 4) N 1 0.51 4.07 0.058 8. LP ( 1) O 2 / 18. RY*( 5) N 1 0.38 2.89 0.042 8. LP ( 1) O 2 / 19. RY*( 6) N 1 0.33 4.19 0.047 8. LP ( 1) O 2 / 54. BD*( 1) N 1 - O 3 0.54 1.27 0.034 9. LP ( 2) O 2 / 14. RY*( 1) N 1 2.31 1.28 0.069 9. LP ( 2) O 2 / 15. RY*( 2) N 1 0.92 1.29 0.044 9. LP ( 2) O 2 / 17. RY*( 4) N 1 0.27 3.67 0.040 9. LP ( 2) O 2 / 18. RY*( 5) N 1 0.43 2.49 0.042 9. LP ( 2) O 2 / 26. RY*( 13) N 1 0.29 2.21 0.033 9. LP ( 2) O 2 / 54. BD*( 1) N 1 - O 3 11.94 0.88 0.130 10. LP ( 3) O 2 / 7. LP*( 2) N 1 721.82 0.02 0.177 10. LP ( 3) O 2 / 16. RY*( 3) N 1 1.84 2.50 0.099 10. LP ( 3) O 2 / 20. RY*( 7) N 1 0.45 0.96 0.030 10. LP ( 3) O 2 / 23. RY*( 10) N 1 0.26 2.23 0.036 10. LP ( 3) O 2 / 28. RY*( 2) O 2 0.58 1.22 0.039 10. LP ( 3) O 2 / 35. RY*( 9) O 2 0.39 3.21 0.052 11. LP ( 1) O 3 / 14. RY*( 1) N 1 0.57 1.67 0.039 11. LP ( 1) O 3 / 15. RY*( 2) N 1 2.37 1.68 0.080 11. LP ( 1) O 3 / 17. RY*( 4) N 1 0.51 4.07 0.058 11. LP ( 1) O 3 / 18. RY*( 5) N 1 0.38 2.89 0.042 11. LP ( 1) O 3 / 19. RY*( 6) N 1 0.33 4.19 0.047 11. LP ( 1) O 3 / 53. BD*( 1) N 1 - O 2 0.54 1.27 0.034 12. LP ( 2) O 3 / 14. RY*( 1) N 1 2.31 1.28 0.069 12. LP ( 2) O 3 / 15. RY*( 2) N 1 0.92 1.29 0.044 12. LP ( 2) O 3 / 17. RY*( 4) N 1 0.27 3.67 0.040 12. LP ( 2) O 3 / 18. RY*( 5) N 1 0.43 2.49 0.042 12. LP ( 2) O 3 / 26. RY*( 13) N 1 0.29 2.21 0.033 12. LP ( 2) O 3 / 53. BD*( 1) N 1 - O 2 11.94 0.88 0.130 13. LP ( 3) O 3 / 7. LP*( 2) N 1 721.82 0.02 0.177 13. LP ( 3) O 3 / 16. RY*( 3) N 1 1.84 2.50 0.099 13. LP ( 3) O 3 / 20. RY*( 7) N 1 0.45 0.96 0.030 13. LP ( 3) O 3 / 23. RY*( 10) N 1 0.26 2.23 0.036 13. LP ( 3) O 3 / 41. RY*( 2) O 3 0.58 1.22 0.039 13. LP ( 3) O 3 / 48. RY*( 9) O 3 0.39 3.21 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NO2) 1. BD ( 1) N 1 - O 2 0.99937 -1.17411 40(v),15(g) 2. BD ( 1) N 1 - O 3 0.99937 -1.17411 27(v),15(g) 3. CR ( 1) N 1 0.99990 -14.44278 4. CR ( 1) O 2 0.99990 -19.03986 15(v),54(v) 5. CR ( 1) O 3 0.99990 -19.03986 15(v),53(v) 6. LP ( 1) N 1 0.99682 -0.55076 27(v),40(v) 7. LP*( 2) N 1 0.51337 -0.32716 28(v),41(v),20(g),23(g) 35(v),48(v) 8. LP ( 1) O 2 0.99675 -0.81734 15(v),14(v),54(v),17(v) 18(v),19(v) 9. LP ( 2) O 2 0.96465 -0.42233 54(v),14(v),15(v),18(v) 26(v),17(v) 10. LP ( 3) O 2 0.74113 -0.34741 7(v),16(v),28(g),20(v),35(g) 23(v) 11. LP ( 1) O 3 0.99675 -0.81734 15(v),14(v),53(v),17(v) 18(v),19(v) 12. LP ( 2) O 3 0.96465 -0.42233 53(v),14(v),15(v),18(v) 26(v),17(v) 13. LP ( 3) O 3 0.74113 -0.34741 7(v),16(v),41(g),20(v),48(g) 23(v) 14. RY*( 1) N 1 0.01379 0.85760 15. RY*( 2) N 1 0.00653 0.86436 16. RY*( 3) N 1 0.00288 2.15705 17. RY*( 4) N 1 0.00120 3.25195 18. RY*( 5) N 1 0.00068 2.07190 19. RY*( 6) N 1 0.00000 3.37566 20. RY*( 7) N 1 0.00000 0.60856 21. RY*( 8) N 1 0.00000 3.19245 22. RY*( 9) N 1 0.00000 3.44347 23. RY*( 10) N 1 0.00000 1.88461 24. RY*( 11) N 1 0.00000 34.11902 25. RY*( 12) N 1 0.00001 2.41051 26. RY*( 13) N 1 0.00000 1.78595 27. RY*( 1) O 2 0.00227 0.93084 28. RY*( 2) O 2 0.00075 0.86875 29. RY*( 3) O 2 0.00034 1.98120 30. RY*( 4) O 2 0.00004 1.71431 31. RY*( 5) O 2 0.00001 3.46213 32. RY*( 6) O 2 0.00001 4.69093 33. RY*( 7) O 2 0.00000 4.69301 34. RY*( 8) O 2 0.00000 4.67420 35. RY*( 9) O 2 0.00000 2.86697 36. RY*( 10) O 2 0.00000 2.75986 37. RY*( 11) O 2 0.00000 49.16629 38. RY*( 12) O 2 0.00000 2.68254 39. RY*( 13) O 2 0.00000 2.62989 40. RY*( 1) O 3 0.00227 0.93084 41. RY*( 2) O 3 0.00075 0.86875 42. RY*( 3) O 3 0.00034 1.98120 43. RY*( 4) O 3 0.00004 1.71431 44. RY*( 5) O 3 0.00001 3.46213 45. RY*( 6) O 3 0.00001 4.69093 46. RY*( 7) O 3 0.00000 4.69301 47. RY*( 8) O 3 0.00000 4.67420 48. RY*( 9) O 3 0.00000 2.86697 49. RY*( 10) O 3 0.00000 2.75986 50. RY*( 11) O 3 0.00000 49.16629 51. RY*( 12) O 3 0.00000 2.68254 52. RY*( 13) O 3 0.00000 2.62989 53. BD*( 1) N 1 - O 2 0.02720 0.45764 54. BD*( 1) N 1 - O 3 0.02720 0.45764 ------------------------------- Total Lewis 11.40030 ( 95.0025%) Valence non-Lewis 0.56777 ( 4.7314%) Rydberg non-Lewis 0.03193 ( 0.2661%) ------------------------------- Total unit 1 12.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99981 -14.43244 2 N 1 S Val( 2S) 0.53603 -0.53902 3 N 1 S Ryd( 3S) 0.00357 0.60054 4 N 1 S Ryd( 4S) 0.00001 34.92807 5 N 1 px Val( 2p) 0.49889 -0.30373 6 N 1 px Ryd( 3p) 0.00035 0.61422 7 N 1 px Ryd( 4p) 0.00000 3.45366 8 N 1 py Val( 2p) 0.47088 -0.20899 9 N 1 py Ryd( 3p) 0.00932 0.73040 10 N 1 py Ryd( 4p) 0.00013 3.92820 11 N 1 pz Val( 2p) 0.49177 -0.26701 12 N 1 pz Ryd( 3p) 0.00210 0.64945 13 N 1 pz Ryd( 4p) 0.00002 3.49666 14 N 1 dxy Ryd( 3d) 0.00289 2.16361 15 N 1 dxz Ryd( 3d) 0.00094 1.92080 16 N 1 dyz Ryd( 3d) 0.00220 2.89111 17 N 1 dx2y2 Ryd( 3d) 0.00051 2.79619 18 N 1 dz2 Ryd( 3d) 0.00172 2.13878 19 O 2 S Cor( 1S) 0.99990 -19.03053 20 O 2 S Val( 2S) 0.87510 -0.93966 21 O 2 S Ryd( 3S) 0.00195 1.44569 22 O 2 S Ryd( 4S) 0.00000 49.60546 23 O 2 px Val( 2p) 0.74663 -0.33971 24 O 2 px Ryd( 3p) 0.00073 0.81732 25 O 2 px Ryd( 4p) 0.00000 4.68906 26 O 2 py Val( 2p) 0.70618 -0.33317 27 O 2 py Ryd( 3p) 0.00067 0.81678 28 O 2 py Ryd( 4p) 0.00008 5.05813 29 O 2 pz Val( 2p) 0.65459 -0.30206 30 O 2 pz Ryd( 3p) 0.00055 0.85127 31 O 2 pz Ryd( 4p) 0.00001 4.78081 32 O 2 dxy Ryd( 3d) 0.00096 2.93596 33 O 2 dxz Ryd( 3d) 0.00014 2.78717 34 O 2 dyz Ryd( 3d) 0.00076 3.27478 35 O 2 dx2y2 Ryd( 3d) 0.00069 3.30977 36 O 2 dz2 Ryd( 3d) 0.00048 2.96550 37 O 3 S Cor( 1S) 0.99990 -19.03053 38 O 3 S Val( 2S) 0.87510 -0.93966 39 O 3 S Ryd( 3S) 0.00195 1.44569 40 O 3 S Ryd( 4S) 0.00000 49.60546 41 O 3 px Val( 2p) 0.74663 -0.33971 42 O 3 px Ryd( 3p) 0.00073 0.81732 43 O 3 px Ryd( 4p) 0.00000 4.68906 44 O 3 py Val( 2p) 0.70618 -0.33317 45 O 3 py Ryd( 3p) 0.00067 0.81678 46 O 3 py Ryd( 4p) 0.00008 5.05813 47 O 3 pz Val( 2p) 0.65459 -0.30206 48 O 3 pz Ryd( 3p) 0.00055 0.85127 49 O 3 pz Ryd( 4p) 0.00001 4.78081 50 O 3 dxy Ryd( 3d) 0.00096 2.93596 51 O 3 dxz Ryd( 3d) 0.00014 2.78717 52 O 3 dyz Ryd( 3d) 0.00076 3.27478 53 O 3 dx2y2 Ryd( 3d) 0.00069 3.30977 54 O 3 dz2 Ryd( 3d) 0.00048 2.96550 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.47886 0.99981 1.99757 0.02377 3.02114 O 2 0.01057 0.99990 2.98251 0.00702 3.98943 O 3 0.01057 0.99990 2.98251 0.00702 3.98943 ======================================================================= * Total * 0.50000 2.99960 7.96258 0.03781 11.00000 Natural Population -------------------------------------------------------- Core 2.99960 ( 99.9868% of 3) Valence 7.96258 ( 99.5323% of 8) Natural Minimal Basis 10.96219 ( 99.6562% of 11) Natural Rydberg Basis 0.03781 ( 0.3438% of 11) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.54)2p( 1.46)3p( 0.01)3d( 0.01) O 2 [core]2S( 0.88)2p( 2.11) O 3 [core]2S( 0.88)2p( 2.11) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 10.45523 0.54477 3 4 0 4 2 0 0.14 2(2) 0.90 9.96422 1.03578 3 5 0 3 2 0 0.00 3(3) 0.90 9.06723 1.93277 3 2 0 6 4 0 0.50 4(4) 0.90 9.97629 1.02371 3 3 0 5 3 0 0.50 5(5) 0.90 9.97629 1.02371 3 3 0 5 3 0 0.50 6(6) 0.90 9.97629 1.02371 3 3 0 5 3 0 0.50 7(7) 0.90 9.97629 1.02371 3 3 0 5 3 0 0.50 8(8) 0.90 9.97629 1.02371 3 3 0 5 3 0 0.50 9(9) 0.90 9.97629 1.02371 3 3 0 5 3 0 0.50 10(1) 0.80 10.45523 0.54477 3 4 0 4 2 0 0.14 11(2) 0.80 9.96422 1.03578 3 5 0 3 2 0 0.00 12(3) 0.80 9.06723 1.93277 3 2 0 6 4 0 0.50 13(4) 0.80 9.97629 1.02371 3 3 0 5 3 0 0.50 14(5) 0.80 9.97629 1.02371 3 3 0 5 3 0 0.50 15(6) 0.80 9.97629 1.02371 3 3 0 5 3 0 0.50 16(7) 0.80 9.97629 1.02371 3 3 0 5 3 0 0.50 17(8) 0.80 9.97629 1.02371 3 3 0 5 3 0 0.50 18(9) 0.80 9.97629 1.02371 3 3 0 5 3 0 0.50 19(1) 0.70 9.96750 1.03250 3 2 0 6 0 1 0.14 20(2) 0.70 9.96750 1.03250 3 2 0 6 0 1 0.14 21(1) 0.60 9.96750 1.03250 3 2 0 6 0 1 0.14 22(2) 0.60 9.96750 1.03250 3 2 0 6 0 1 0.14 23(1) 0.50 9.05217 1.94783 3 0 0 8 0 2 0.50 24(2) 0.50 9.05217 1.94783 3 0 0 8 0 2 0.50 25(1) 0.90 10.45523 0.54477 3 4 0 4 2 0 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 2.99960 ( 99.987% of 3) Valence Lewis 7.45562 ( 93.195% of 8) ================== ============================ Total Lewis 10.45523 ( 95.048% of 11) ----------------------------------------------------- Valence non-Lewis 0.52493 ( 4.772% of 11) Rydberg non-Lewis 0.01985 ( 0.180% of 11) ================== ============================ Total non-Lewis 0.54477 ( 4.952% of 11) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99720) BD ( 1) N 1 - O 2 ( 50.71%) 0.7121* N 1 s( 46.43%)p 1.15( 53.44%)d 0.00( 0.13%) 0.0000 0.6810 -0.0230 -0.0003 0.0000 0.0000 0.0000 0.7043 -0.0474 -0.0028 0.1870 0.0334 0.0024 0.0000 0.0000 -0.0162 -0.0194 -0.0253 ( 49.29%) 0.7020* O 2 s( 16.70%)p 4.98( 83.13%)d 0.01( 0.16%) 0.0000 0.4060 0.0467 -0.0005 0.0000 0.0000 0.0000 -0.5747 0.0221 0.0002 0.7074 -0.0103 -0.0010 0.0000 0.0000 -0.0351 -0.0198 -0.0013 2. (0.99929) BD ( 2) N 1 - O 2 ( 33.45%) 0.5784* N 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.9973 0.0263 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0537 -0.0434 0.0000 0.0000 0.0000 ( 66.55%) 0.8158* O 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0020 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 0.0141 0.0000 0.0000 0.0000 3. (0.99504) BD ( 3) N 1 - O 2 ( 32.84%) 0.5730* N 1 s( 2.45%)p39.57( 97.13%)d 0.17( 0.42%) 0.0001 0.1374 -0.0754 -0.0004 0.0000 0.0000 0.0000 0.1224 -0.0469 -0.0079 -0.9765 -0.0227 0.0004 0.0000 0.0000 -0.0458 -0.0049 0.0454 ( 67.16%) 0.8195* O 2 s( 10.92%)p 8.14( 88.93%)d 0.01( 0.15%) 0.0000 0.3300 0.0169 -0.0001 0.0000 0.0000 0.0000 -0.6292 0.0136 0.0023 -0.7023 -0.0063 0.0008 0.0000 0.0000 0.0143 -0.0247 -0.0261 4. (0.99155) BD ( 1) N 1 - O 3 ( 50.12%) 0.7079* N 1 s( 51.26%)p 0.95( 48.65%)d 0.00( 0.08%) 0.0000 0.7150 -0.0370 -0.0004 0.0000 0.0000 0.0000 -0.6955 0.0416 0.0018 0.0124 0.0298 0.0025 0.0000 0.0000 0.0103 -0.0206 -0.0174 ( 49.88%) 0.7063* O 3 s( 16.72%)p 4.97( 83.12%)d 0.01( 0.16%) 0.0000 0.4062 0.0467 -0.0005 0.0000 0.0000 0.0000 0.5751 -0.0221 -0.0002 0.7070 -0.0103 -0.0010 0.0000 0.0000 0.0351 -0.0198 -0.0013 5. (0.99981) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99990) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99990) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99099) LP ( 1) O 2 s( 72.59%)p 0.38( 27.41%)d 0.00( 0.01%) -0.0004 0.8518 -0.0160 0.0001 0.0000 0.0000 0.0000 0.5193 0.0026 0.0052 -0.0657 0.0019 -0.0020 0.0000 0.0000 0.0021 0.0089 0.0013 9. (0.99099) LP ( 1) O 3 s( 72.60%)p 0.38( 27.40%)d 0.00( 0.01%) -0.0004 0.8519 -0.0160 0.0001 0.0000 0.0000 0.0000 -0.5192 -0.0026 -0.0052 -0.0658 0.0019 -0.0020 0.0000 0.0000 -0.0021 0.0089 0.0013 10. (0.74776) LP ( 2) O 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.9992 0.0086 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0352 0.0137 0.0000 0.0000 0.0000 11. (0.74280) LP ( 3) O 3 s( 10.88%)p 8.18( 88.98%)d 0.01( 0.13%) 0.0000 0.3297 0.0095 -0.0004 0.0000 0.0000 0.0000 0.6293 -0.0072 -0.0045 -0.7025 -0.0124 -0.0002 0.0000 0.0000 -0.0109 -0.0243 -0.0250 12. (0.00894) RY*( 1) N 1 s( 0.02%)p99.99( 84.93%)d99.99( 15.06%) 0.0000 0.0121 -0.0050 0.0004 0.0000 0.0000 0.0000 0.0724 0.9173 -0.0042 -0.0509 0.0021 -0.0005 0.0000 0.0000 0.3880 0.0007 0.0033 13. (0.00432) RY*( 2) N 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 0.0000 0.0000 0.0000 0.0000 -0.0536 -0.0014 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0023 0.0000 0.0000 0.0000 14. (0.00156) RY*( 3) N 1 s( 0.01%)p 1.00( 22.72%)d 3.40( 77.27%) 0.0000 -0.0054 0.0064 -0.0024 0.0000 0.0000 0.0000 0.0027 0.3718 -0.2969 0.0249 -0.0154 0.0026 0.0000 0.0000 -0.8790 -0.0056 -0.0068 15. (0.00078) RY*( 4) N 1 s( 7.21%)p10.18( 73.34%)d 2.70( 19.45%) 0.0000 0.0303 0.2337 -0.1286 0.0000 0.0000 0.0000 0.0002 -0.0037 0.0056 -0.0075 -0.8441 0.1440 0.0000 0.0000 0.0179 -0.3134 -0.3098 16. (0.00004) RY*( 5) N 1 s( 58.24%)p 0.05( 2.80%)d 0.67( 38.96%) 17. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 92.59%)d 0.08( 7.41%) 18. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00000) RY*( 8) N 1 s( 0.21%)p99.99( 98.24%)d 7.20( 1.54%) 20. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 22. (0.00000) RY*(11) N 1 s( 91.11%)p 0.00( 0.06%)d 0.10( 8.82%) 23. (0.00000) RY*(12) N 1 s( 18.92%)p 0.38( 7.28%)d 3.90( 73.81%) 24. (0.00000) RY*(13) N 1 s( 24.13%)p 0.78( 18.82%)d 2.36( 57.05%) 25. (0.00130) RY*( 1) O 2 s( 34.13%)p 1.74( 59.46%)d 0.19( 6.40%) 0.0000 -0.0101 0.5839 0.0185 0.0000 0.0000 0.0000 0.0307 0.5164 -0.1415 -0.0048 0.5503 0.0646 0.0000 0.0000 0.2396 -0.0287 -0.0761 26. (0.00080) RY*( 2) O 2 s( 0.00%)p 1.00( 94.95%)d 0.05( 5.05%) 0.0000 0.0000 0.0000 0.0000 0.0108 0.9742 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2229 -0.0283 0.0000 0.0000 0.0000 27. (0.00008) RY*( 3) O 2 s( 8.50%)p10.04( 85.32%)d 0.73( 6.19%) 28. (0.00003) RY*( 4) O 2 s( 0.36%)p99.99( 47.71%)d99.99( 51.93%) 29. (0.00000) RY*( 5) O 2 s( 47.99%)p 0.70( 33.57%)d 0.38( 18.44%) 30. (0.00000) RY*( 6) O 2 s( 6.36%)p11.20( 71.26%)d 3.52( 22.38%) 31. (0.00000) RY*( 7) O 2 s( 99.62%)p 0.00( 0.18%)d 0.00( 0.20%) 32. (0.00000) RY*( 8) O 2 s( 1.06%)p89.90( 94.90%)d 3.84( 4.05%) 33. (0.00000) RY*( 9) O 2 s( 0.00%)p 1.00( 5.12%)d18.55( 94.88%) 34. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 35. (0.00000) RY*(11) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 36. (0.00000) RY*(12) O 2 s( 0.39%)p15.62( 6.09%)d99.99( 93.52%) 37. (0.00000) RY*(13) O 2 s( 1.38%)p 1.48( 2.05%)d70.07( 96.58%) 38. (0.00118) RY*( 1) O 3 s( 33.92%)p 1.76( 59.86%)d 0.18( 6.22%) 0.0000 -0.0060 0.5821 0.0179 0.0000 0.0000 0.0000 -0.0229 -0.5165 0.1375 -0.0136 0.5553 0.0623 0.0000 0.0000 -0.2359 -0.0294 -0.0753 39. (0.00071) RY*( 2) O 3 s( 0.00%)p 1.00( 94.93%)d 0.05( 5.07%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9742 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2233 -0.0284 0.0000 0.0000 0.0000 40. (0.00008) RY*( 3) O 3 s( 8.74%)p 9.73( 85.09%)d 0.71( 6.17%) 41. (0.00003) RY*( 4) O 3 s( 0.34%)p99.99( 47.54%)d99.99( 52.12%) 42. (0.00000) RY*( 5) O 3 s( 5.46%)p13.00( 71.03%)d 4.30( 23.51%) 43. (0.00000) RY*( 6) O 3 s( 99.63%)p 0.00( 0.18%)d 0.00( 0.20%) 44. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*( 8) O 3 s( 1.14%)p83.19( 94.64%)d 3.71( 4.22%) 46. (0.00000) RY*( 9) O 3 s( 0.00%)p 1.00( 5.12%)d18.55( 94.88%) 47. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 48. (0.00000) RY*(11) O 3 s( 49.19%)p 0.68( 33.61%)d 0.35( 17.20%) 49. (0.00000) RY*(12) O 3 s( 0.43%)p14.64( 6.33%)d99.99( 93.24%) 50. (0.00000) RY*(13) O 3 s( 0.95%)p 2.33( 2.22%)d99.99( 96.82%) 51. (0.02866) BD*( 1) N 1 - O 2 ( 49.29%) 0.7020* N 1 s( 46.43%)p 1.15( 53.44%)d 0.00( 0.13%) 0.0000 -0.6810 0.0230 0.0003 0.0000 0.0000 0.0000 -0.7043 0.0474 0.0028 -0.1870 -0.0334 -0.0024 0.0000 0.0000 0.0162 0.0194 0.0253 ( 50.71%) -0.7121* O 2 s( 16.70%)p 4.98( 83.13%)d 0.01( 0.16%) 0.0000 -0.4060 -0.0467 0.0005 0.0000 0.0000 0.0000 0.5747 -0.0221 -0.0002 -0.7074 0.0103 0.0010 0.0000 0.0000 0.0351 0.0198 0.0013 52. (0.24712) BD*( 2) N 1 - O 2 ( 66.55%) 0.8158* N 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.9973 0.0263 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0537 -0.0434 0.0000 0.0000 0.0000 ( 33.45%) -0.5784* O 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0020 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 0.0141 0.0000 0.0000 0.0000 53. (0.22646) BD*( 3) N 1 - O 2 ( 67.16%) 0.8195* N 1 s( 2.45%)p39.57( 97.13%)d 0.17( 0.42%) 0.0001 0.1374 -0.0754 -0.0004 0.0000 0.0000 0.0000 0.1224 -0.0469 -0.0079 -0.9765 -0.0227 0.0004 0.0000 0.0000 -0.0458 -0.0049 0.0454 ( 32.84%) -0.5730* O 2 s( 10.92%)p 8.14( 88.93%)d 0.01( 0.15%) 0.0000 0.3300 0.0169 -0.0001 0.0000 0.0000 0.0000 -0.6292 0.0136 0.0023 -0.7023 -0.0063 0.0008 0.0000 0.0000 0.0143 -0.0247 -0.0261 54. (0.02269) BD*( 1) N 1 - O 3 ( 49.88%) 0.7063* N 1 s( 51.26%)p 0.95( 48.65%)d 0.00( 0.08%) 0.0000 -0.7150 0.0370 0.0004 0.0000 0.0000 0.0000 0.6955 -0.0416 -0.0018 -0.0124 -0.0298 -0.0025 0.0000 0.0000 -0.0103 0.0206 0.0174 ( 50.12%) -0.7079* O 3 s( 16.72%)p 4.97( 83.12%)d 0.01( 0.16%) 0.0000 -0.4062 -0.0467 0.0005 0.0000 0.0000 0.0000 -0.5751 0.0221 0.0002 -0.7070 0.0103 0.0010 0.0000 0.0000 -0.0351 0.0198 0.0013 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - O 2 112.9 90.0 71.2 90.0 41.7 38.4 270.0 28.7 2. BD ( 2) N 1 - O 2 112.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - O 2 112.9 90.0 176.1 90.0 63.2 139.1 270.0 72.0 4. BD ( 1) N 1 - O 3 112.9 270.0 86.1 270.0 26.8 38.5 90.0 28.7 8. LP ( 1) O 2 -- -- 97.1 90.0 -- -- -- -- 9. LP ( 1) O 3 -- -- 97.1 270.0 -- -- -- -- 10. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 3) O 3 -- -- 139.2 90.0 -- -- -- -- 52. BD*( 2) N 1 - O 2 112.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 53. BD*( 3) N 1 - O 2 112.9 90.0 176.1 90.0 63.2 139.1 270.0 72.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - O 2 / 40. RY*( 3) O 3 0.27 2.85 0.035 1. BD ( 1) N 1 - O 2 / 54. BD*( 1) N 1 - O 3 0.63 1.41 0.038 2. BD ( 2) N 1 - O 2 / 39. RY*( 2) O 3 0.62 1.39 0.037 2. BD ( 2) N 1 - O 2 / 52. BD*( 2) N 1 - O 2 2.37 0.36 0.043 3. BD ( 3) N 1 - O 2 / 38. RY*( 1) O 3 1.47 1.91 0.067 3. BD ( 3) N 1 - O 2 / 53. BD*( 3) N 1 - O 2 1.61 0.64 0.046 3. BD ( 3) N 1 - O 2 / 54. BD*( 1) N 1 - O 3 1.91 1.01 0.056 4. BD ( 1) N 1 - O 3 / 53. BD*( 3) N 1 - O 2 0.70 1.07 0.039 5. CR ( 1) N 1 / 54. BD*( 1) N 1 - O 3 0.30 14.80 0.086 6. CR ( 1) O 2 / 12. RY*( 1) N 1 1.51 20.01 0.220 6. CR ( 1) O 2 / 54. BD*( 1) N 1 - O 3 0.99 19.40 0.177 7. CR ( 1) O 3 / 12. RY*( 1) N 1 1.10 20.01 0.188 7. CR ( 1) O 3 / 51. BD*( 1) N 1 - O 2 1.49 19.37 0.218 7. CR ( 1) O 3 / 53. BD*( 3) N 1 - O 2 0.76 19.03 0.173 8. LP ( 1) O 2 / 12. RY*( 1) N 1 2.33 1.80 0.082 8. LP ( 1) O 2 / 14. RY*( 3) N 1 0.49 4.12 0.057 8. LP ( 1) O 2 / 15. RY*( 4) N 1 0.61 2.84 0.053 8. LP ( 1) O 2 / 17. RY*( 6) N 1 0.41 4.10 0.052 8. LP ( 1) O 2 / 54. BD*( 1) N 1 - O 3 4.44 1.20 0.093 9. LP ( 1) O 3 / 12. RY*( 1) N 1 1.92 1.80 0.074 9. LP ( 1) O 3 / 14. RY*( 3) N 1 0.52 4.12 0.059 9. LP ( 1) O 3 / 15. RY*( 4) N 1 0.65 2.84 0.055 9. LP ( 1) O 3 / 17. RY*( 6) N 1 0.41 4.10 0.052 9. LP ( 1) O 3 / 51. BD*( 1) N 1 - O 2 5.58 1.16 0.103 9. LP ( 1) O 3 / 53. BD*( 3) N 1 - O 2 0.71 0.83 0.035 9. LP ( 1) O 3 / 54. BD*( 1) N 1 - O 3 0.28 1.20 0.023 10. LP ( 2) O 3 / 13. RY*( 2) N 1 2.25 2.50 0.109 10. LP ( 2) O 3 / 18. RY*( 7) N 1 0.44 0.96 0.030 10. LP ( 2) O 3 / 39. RY*( 2) O 3 0.58 1.23 0.039 10. LP ( 2) O 3 / 46. RY*( 9) O 3 0.41 3.20 0.053 10. LP ( 2) O 3 / 52. BD*( 2) N 1 - O 2 76.59 0.20 0.157 11. LP ( 3) O 3 / 12. RY*( 1) N 1 2.18 1.36 0.079 11. LP ( 3) O 3 / 14. RY*( 3) N 1 1.51 3.67 0.109 11. LP ( 3) O 3 / 38. RY*( 1) O 3 0.76 1.66 0.052 11. LP ( 3) O 3 / 41. RY*( 4) O 3 0.49 3.81 0.063 11. LP ( 3) O 3 / 49. RY*( 12) O 3 0.35 3.41 0.050 11. LP ( 3) O 3 / 50. RY*( 13) O 3 0.26 3.34 0.043 11. LP ( 3) O 3 / 51. BD*( 1) N 1 - O 2 1.43 0.72 0.046 11. LP ( 3) O 3 / 53. BD*( 3) N 1 - O 2 71.14 0.39 0.214 11. LP ( 3) O 3 / 54. BD*( 1) N 1 - O 3 20.40 0.76 0.179 51. BD*( 1) N 1 - O 2 / 12. RY*( 1) N 1 0.32 0.64 0.093 51. BD*( 1) N 1 - O 2 / 16. RY*( 5) N 1 0.73 1.63 0.257 51. BD*( 1) N 1 - O 2 / 28. RY*( 4) O 2 0.26 3.07 0.212 51. BD*( 1) N 1 - O 2 / 29. RY*( 5) O 2 0.31 1.06 0.135 51. BD*( 1) N 1 - O 2 / 54. BD*( 1) N 1 - O 3 33.32 0.03 0.184 52. BD*( 2) N 1 - O 2 / 13. RY*( 2) N 1 1.78 2.30 0.161 52. BD*( 2) N 1 - O 2 / 18. RY*( 7) N 1 0.64 0.76 0.056 52. BD*( 2) N 1 - O 2 / 21. RY*( 10) N 1 0.27 2.06 0.060 52. BD*( 2) N 1 - O 2 / 26. RY*( 2) O 2 1.35 1.02 0.094 52. BD*( 2) N 1 - O 2 / 33. RY*( 9) O 2 0.49 3.00 0.098 52. BD*( 2) N 1 - O 2 / 39. RY*( 2) O 3 0.44 1.02 0.054 53. BD*( 3) N 1 - O 2 / 12. RY*( 1) N 1 1.62 0.97 0.103 53. BD*( 3) N 1 - O 2 / 14. RY*( 3) N 1 1.07 3.28 0.157 53. BD*( 3) N 1 - O 2 / 16. RY*( 5) N 1 0.36 1.96 0.070 53. BD*( 3) N 1 - O 2 / 25. RY*( 1) O 2 1.82 1.28 0.128 53. BD*( 3) N 1 - O 2 / 28. RY*( 4) O 2 0.34 3.40 0.090 53. BD*( 3) N 1 - O 2 / 36. RY*( 12) O 2 0.35 3.01 0.086 53. BD*( 3) N 1 - O 2 / 37. RY*( 13) O 2 0.26 2.95 0.073 53. BD*( 3) N 1 - O 2 / 38. RY*( 1) O 3 0.53 1.27 0.069 53. BD*( 3) N 1 - O 2 / 51. BD*( 1) N 1 - O 2 29.84 0.33 0.249 53. BD*( 3) N 1 - O 2 / 54. BD*( 1) N 1 - O 3 1.93 0.37 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NO2) 1. BD ( 1) N 1 - O 2 0.99720 -1.03866 54(g),40(v) 2. BD ( 2) N 1 - O 2 0.99929 -0.50015 52(g),39(v) 3. BD ( 3) N 1 - O 2 0.99504 -0.64035 53(g),54(g),38(v) 4. BD ( 1) N 1 - O 3 0.99155 -1.07229 53(g) 5. CR ( 1) N 1 0.99981 -14.43245 54(g),53(g) 6. CR ( 1) O 2 0.99990 -19.03158 12(v),54(v) 7. CR ( 1) O 3 0.99990 -19.03159 51(v),12(v),53(v) 8. LP ( 1) O 2 0.99099 -0.82800 54(v),12(v),15(v),14(v) 17(v),53(g) 9. LP ( 1) O 3 0.99099 -0.82807 51(v),12(v),53(v),15(v) 14(v),17(v),54(g) 10. LP ( 2) O 3 0.74776 -0.34005 52(v),13(v),39(g),18(v) 46(g) 11. LP ( 3) O 3 0.74280 -0.38750 53(v),54(g),12(v),14(v) 51(v),38(g),41(g),49(g) 50(g) 12. RY*( 1) N 1 0.00894 0.97362 13. RY*( 2) N 1 0.00432 2.15649 14. RY*( 3) N 1 0.00156 3.28732 15. RY*( 4) N 1 0.00078 2.01254 16. RY*( 5) N 1 0.00004 1.96636 17. RY*( 6) N 1 0.00000 3.26945 18. RY*( 7) N 1 0.00000 0.61732 19. RY*( 8) N 1 0.00000 3.30876 20. RY*( 9) N 1 0.00000 3.45367 21. RY*( 10) N 1 0.00000 1.92080 22. RY*( 11) N 1 0.00000 31.48697 23. RY*( 12) N 1 0.00000 1.91052 24. RY*( 13) N 1 0.00000 3.90758 25. RY*( 1) O 2 0.00130 1.28099 26. RY*( 2) O 2 0.00080 0.88505 27. RY*( 3) O 2 0.00008 1.82443 28. RY*( 4) O 2 0.00003 3.40302 29. RY*( 5) O 2 0.00000 1.39195 30. RY*( 6) O 2 0.00000 4.22997 31. RY*( 7) O 2 0.00000 49.47218 32. RY*( 8) O 2 0.00000 4.52409 33. RY*( 9) O 2 0.00000 2.85808 34. RY*( 10) O 2 0.00000 2.78598 35. RY*( 11) O 2 0.00000 4.69973 36. RY*( 12) O 2 0.00000 3.01191 37. RY*( 13) O 2 0.00000 2.95073 38. RY*( 1) O 3 0.00118 1.27054 39. RY*( 2) O 3 0.00071 0.88604 40. RY*( 3) O 3 0.00008 1.81551 41. RY*( 4) O 3 0.00003 3.42344 42. RY*( 5) O 3 0.00000 4.22852 43. RY*( 6) O 3 0.00000 49.47347 44. RY*( 7) O 3 0.00000 4.69973 45. RY*( 8) O 3 0.00000 4.51404 46. RY*( 9) O 3 0.00000 2.85816 47. RY*( 10) O 3 0.00000 2.78591 48. RY*( 11) O 3 0.00000 1.38453 49. RY*( 12) O 3 0.00000 3.02572 50. RY*( 13) O 3 0.00000 2.95500 51. BD*( 1) N 1 - O 2 0.02866 0.33478 52. BD*( 2) N 1 - O 2 0.24712 -0.13863 13(g),26(g),18(g),33(g) 39(v),21(g) 53. BD*( 3) N 1 - O 2 0.22646 0.00233 51(g),25(g),54(g),12(g) 14(g),38(v),16(g),36(g) 28(g),37(g) 54. BD*( 1) N 1 - O 3 0.02269 0.36769 ------------------------------- Total Lewis 10.45523 ( 95.0475%) Valence non-Lewis 0.52493 ( 4.7721%) Rydberg non-Lewis 0.01985 ( 0.1804%) ------------------------------- Total unit 1 11.00000 (100.0000%) Charge unit 1 0.50000 1|1|UNPC-CHWS-280|SP|UB3LYP|6-311G(d)|N1O2(2)|MW1008|01-Nov-2011|0||# ub3lyp/6-311g(d) scrf=check guess=tcheck pop=(nbo,full) geom=connectiv ity||NOO MOs||0,2|N,0,0.,0.,0.3230783|O,0,0.,1.10044437,-0.14134676|O, 0,0.,-1.10044437,-0.14134676||Version=IA32W-G09RevB.01|State=2-A1|HF=- 205.1327198|S2=0.753267|S2-1=0.|S2A=0.750007|RMSD=1.335e-009|Dipole=0. ,0.,0.122857|Quadrupole=1.0485048,-1.5157337,0.4672289,0.,0.,0.|PG=C02 V [C2(N1),SGV(O2)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 12:51:14 2011.