Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324060/Gau-29466.inp" -scrdir="/scratch/webmo-13362/324060/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29467. 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 19-Jan-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------ O2- Superoxide Ion ------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 2 O O 1 B1 Variables: B1 1.34619 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.346192 --------------------------------------------------------------------- Stoichiometry O2(1-,2) Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.673096 2 8 0 0.000000 0.000000 -0.673096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 34.8699443 34.8699443 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 25.1578833850 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 1.95D-03 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) Beta Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) 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=2016031. 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) = -150.394419797 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0027 = 0.0000 = 0.0000 = 0.5000 = 0.7567 S= 0.5034 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7567, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (?A) (PIU) (PIU) (?A) (?A) (?B) (?B) (?B) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (?C) (?C) (PIU) (PIU) (PIG) (PIG) (?C) (SGG) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (?A) (SGU) (SGG) (PIU) (PIU) (?A) (SGG) (?A) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (?B) (PIU) (PIU) (?B) (?B) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (?C) (?C) (PIU) (PIU) (PIG) (PIG) (?C) (SGG) (SGG) (SGU) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -18.88093 -18.88085 -0.82225 -0.49026 -0.16189 Alpha occ. eigenvalues -- -0.15928 -0.12094 0.02362 0.06507 Alpha virt. eigenvalues -- 0.27963 0.30728 0.35053 0.35805 0.40280 Alpha virt. eigenvalues -- 0.40811 0.41856 0.46047 0.54444 1.19367 Alpha virt. eigenvalues -- 1.23428 1.25930 1.27460 1.30216 1.32520 Alpha virt. eigenvalues -- 1.49589 1.57675 1.60030 1.60580 1.60659 Alpha virt. eigenvalues -- 1.78736 1.91293 1.91381 2.33074 2.44019 Alpha virt. eigenvalues -- 2.46605 2.84363 4.99825 5.09659 5.13239 Alpha virt. eigenvalues -- 5.25663 5.29323 6.22120 6.89594 6.89633 Alpha virt. eigenvalues -- 7.02598 7.02737 7.05619 7.09072 7.15184 Alpha virt. eigenvalues -- 7.18565 7.27119 7.56982 50.06127 50.06505 Beta occ. eigenvalues -- -18.86632 -18.86619 -0.79110 -0.44644 -0.14468 Beta occ. eigenvalues -- -0.10801 -0.07441 0.08081 Beta virt. eigenvalues -- 0.18409 0.28360 0.31049 0.35951 0.36083 Beta virt. eigenvalues -- 0.40987 0.41817 0.41906 0.47903 0.54793 Beta virt. eigenvalues -- 1.19996 1.26597 1.27502 1.28132 1.33189 Beta virt. eigenvalues -- 1.34315 1.51026 1.60154 1.60277 1.62780 Beta virt. eigenvalues -- 1.62914 1.80650 1.94169 1.94314 2.34769 Beta virt. eigenvalues -- 2.47065 2.47090 2.85396 5.00785 5.14430 Beta virt. eigenvalues -- 5.15782 5.30569 5.31932 6.23549 6.95079 Beta virt. eigenvalues -- 6.95442 7.08154 7.08499 7.09955 7.11154 Beta virt. eigenvalues -- 7.19441 7.20724 7.29258 7.58968 50.07591 Beta virt. eigenvalues -- 50.07971 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -18.88093 -18.88085 -0.82225 -0.49026 -0.16189 1 1 O 1S 0.38973 0.38973 -0.08536 -0.09217 -0.02480 2 2S 0.33232 0.33230 -0.13686 -0.14877 -0.04019 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00084 -0.00079 -0.05927 0.04663 0.20849 6 3S 0.00910 0.00958 0.40060 0.44772 0.12035 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00009 0.00030 -0.09663 0.06346 0.30845 10 4S -0.00404 -0.00908 0.26166 0.40933 0.15600 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00026 0.00285 -0.03460 0.02679 0.22486 14 5S 0.00125 0.01494 -0.00237 -0.02727 0.08294 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00038 -0.00522 0.00725 0.02821 0.03986 18 6D 0 0.00012 -0.00001 0.00566 -0.00391 -0.00737 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00021 0.00021 0.00192 0.00222 0.00075 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00046 -0.00052 0.01719 -0.00512 -0.02140 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00005 -0.00006 0.00438 0.00566 0.00233 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.38973 -0.38973 -0.08536 0.09217 -0.02480 29 2S 0.33232 -0.33230 -0.13686 0.14877 -0.04019 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00084 -0.00079 0.05927 0.04663 -0.20849 33 3S 0.00910 -0.00958 0.40060 -0.44772 0.12035 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00009 0.00030 0.09663 0.06346 -0.30845 37 4S -0.00404 0.00908 0.26166 -0.40933 0.15600 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ -0.00026 0.00285 0.03460 0.02679 -0.22486 41 5S 0.00125 -0.01494 -0.00237 0.02727 0.08294 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00038 -0.00522 -0.00725 0.02821 -0.03986 45 6D 0 0.00012 0.00001 0.00566 0.00391 -0.00737 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00021 -0.00021 0.00192 -0.00222 0.00075 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00046 0.00052 0.01719 0.00512 -0.02140 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00005 0.00006 0.00438 -0.00566 0.00233 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.15928 -0.12094 0.02362 0.06507 0.27963 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02926 2 2S 0.00000 0.00000 0.00000 0.00000 -0.04901 3 2PX 0.20892 0.00000 0.23694 0.00000 0.00000 4 2PY 0.00000 0.20526 0.00000 0.23231 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06000 6 3S 0.00000 0.00000 0.00000 0.00000 0.19080 7 3PX 0.30578 0.00000 0.34209 0.00000 0.00000 8 3PY 0.00000 0.29843 0.00000 0.33371 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10664 10 4S 0.00000 0.00000 0.00000 0.00000 0.01245 11 4PX 0.24260 0.00000 0.32690 0.00000 0.00000 12 4PY 0.00000 0.24366 0.00000 0.32503 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.21004 14 5S 0.00000 0.00000 0.00000 0.00000 4.37371 15 5PX 0.04926 0.00000 0.17419 0.00000 0.00000 16 5PY 0.00000 0.06038 0.00000 0.22517 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 -2.44782 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 -0.00531 0.00000 0.00127 0.00000 0.00000 20 6D-1 0.00000 -0.00533 0.00000 0.00113 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00085 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 -0.05555 24 7D+1 -0.01998 0.00000 0.00732 0.00000 0.00000 25 7D-1 0.00000 -0.02073 0.00000 0.00805 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00139 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.02926 29 2S 0.00000 0.00000 0.00000 0.00000 0.04901 30 2PX 0.20892 0.00000 -0.23694 0.00000 0.00000 31 2PY 0.00000 0.20526 0.00000 -0.23231 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06000 33 3S 0.00000 0.00000 0.00000 0.00000 -0.19080 34 3PX 0.30578 0.00000 -0.34209 0.00000 0.00000 35 3PY 0.00000 0.29843 0.00000 -0.33371 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10664 37 4S 0.00000 0.00000 0.00000 0.00000 -0.01245 38 4PX 0.24260 0.00000 -0.32690 0.00000 0.00000 39 4PY 0.00000 0.24366 0.00000 -0.32503 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.21004 41 5S 0.00000 0.00000 0.00000 0.00000 -4.37371 42 5PX 0.04926 0.00000 -0.17419 0.00000 0.00000 43 5PY 0.00000 0.06038 0.00000 -0.22517 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 -2.44782 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00531 0.00000 0.00127 0.00000 0.00000 47 6D-1 0.00000 0.00533 0.00000 0.00113 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00085 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.05555 51 7D+1 0.01998 0.00000 0.00732 0.00000 0.00000 52 7D-1 0.00000 0.02073 0.00000 0.00805 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00139 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (PIG)--V 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0.00000 0.00000 0.12184 44 5PZ 0.00000 0.00000 0.00000 0.00596 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00020 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00026 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6D+1 0.00006 47 6D-1 0.00000 0.00006 48 6D+2 0.00000 0.00000 0.00001 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00161 51 7D+1 0.00012 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00011 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00001 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 7D+1 0.00117 52 7D-1 0.00000 0.00103 53 7D+2 0.00000 0.00000 0.00006 54 7D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.08418 0.54195 0.54223 -0.00028 2 2S 0.90917 0.45466 0.45451 0.00015 3 2PX 0.29889 0.21468 0.08420 0.13048 4 2PY 0.40962 0.20722 0.20240 0.00482 5 2PZ 0.22483 0.11285 0.11198 0.00087 6 3S 1.04615 0.53137 0.51477 0.01660 7 3PX 0.60453 0.42054 0.18399 0.23655 8 3PY 0.80516 0.40663 0.39853 0.00810 9 3PZ 0.51110 0.25617 0.25493 0.00124 10 4S 0.86301 0.42718 0.43582 -0.00864 11 4PX 0.49061 0.30781 0.18280 0.12501 12 4PY 0.62708 0.31181 0.31527 -0.00347 13 4PZ 0.27871 0.13785 0.14086 -0.00301 14 5S 0.03862 0.01754 0.02108 -0.00353 15 5PX 0.09582 0.05188 0.04394 0.00795 16 5PY 0.14708 0.06895 0.07813 -0.00917 17 5PZ 0.02915 0.01274 0.01641 -0.00368 18 6D 0 0.00129 0.00064 0.00065 0.00000 19 6D+1 0.00040 0.00021 0.00019 0.00002 20 6D-1 0.00041 0.00021 0.00021 0.00000 21 6D+2 0.00002 0.00002 0.00000 0.00001 22 6D-2 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.01370 0.00696 0.00674 0.00023 24 7D+1 0.00975 0.00488 0.00488 0.00000 25 7D-1 0.01064 0.00518 0.00546 -0.00027 26 7D+2 0.00007 0.00007 0.00001 0.00006 27 7D-2 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 1.08418 0.54195 0.54223 -0.00028 29 2S 0.90917 0.45466 0.45451 0.00015 30 2PX 0.29889 0.21468 0.08420 0.13048 31 2PY 0.40962 0.20722 0.20240 0.00482 32 2PZ 0.22483 0.11285 0.11198 0.00087 33 3S 1.04615 0.53137 0.51477 0.01660 34 3PX 0.60453 0.42054 0.18399 0.23655 35 3PY 0.80516 0.40663 0.39853 0.00810 36 3PZ 0.51110 0.25617 0.25493 0.00124 37 4S 0.86301 0.42718 0.43582 -0.00864 38 4PX 0.49061 0.30781 0.18280 0.12501 39 4PY 0.62708 0.31181 0.31527 -0.00347 40 4PZ 0.27871 0.13785 0.14086 -0.00301 41 5S 0.03862 0.01754 0.02108 -0.00353 42 5PX 0.09582 0.05188 0.04394 0.00795 43 5PY 0.14708 0.06895 0.07813 -0.00917 44 5PZ 0.02915 0.01274 0.01641 -0.00368 45 6D 0 0.00129 0.00064 0.00065 0.00000 46 6D+1 0.00040 0.00021 0.00019 0.00002 47 6D-1 0.00041 0.00021 0.00021 0.00000 48 6D+2 0.00002 0.00002 0.00000 0.00001 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.01370 0.00696 0.00674 0.00023 51 7D+1 0.00975 0.00488 0.00488 0.00000 52 7D-1 0.01064 0.00518 0.00546 -0.00027 53 7D+2 0.00007 0.00007 0.00001 0.00006 54 7D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 O 8.658357 -0.158357 2 O -0.158357 8.658357 Atomic-Atomic Spin Densities. 1 2 1 O 0.699715 -0.199715 2 O -0.199715 0.699715 Mulliken charges and spin densities: 1 2 1 O -0.500000 0.500000 2 O -0.500000 0.500000 Sum of Mulliken charges = -1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.500000 0.500000 2 O -0.500000 0.500000 Electronic spatial extent (au): = 58.5521 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9718 YY= -14.3946 ZZ= -16.5701 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6737 YY= 0.2509 ZZ= -1.9246 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.5124 YYYY= -16.5912 ZZZZ= -51.2947 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0172 XXZZ= -11.1957 YYZZ= -13.2294 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.515788338496D+01 E-N=-4.124079190741D+02 KE= 1.499933866335D+02 Symmetry AG KE= 6.875616585474D+01 Symmetry B1G KE= 2.475230383719D-34 Symmetry B2G KE= 2.756433265055D+00 Symmetry B3G KE= 5.265532046024D+00 Symmetry AU KE= 4.444302583310D-34 Symmetry B1U KE= 6.486666232872D+01 Symmetry B2U KE= 4.207816762459D+00 Symmetry B3U KE= 4.140776376533D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -18.880927 29.126494 2 (SGU)--O -18.880845 29.125508 3 (SGG)--O -0.822253 2.812082 4 (SGU)--O -0.490264 3.335149 5 (SGG)--O -0.161889 2.476693 6 (PIU)--O -0.159277 2.193751 7 (PIU)--O -0.120936 2.125592 8 (PIG)--O 0.023619 2.756433 9 (PIG)--O 0.065069 2.661417 10 (SGU)--V 0.279626 0.698879 11 (SGG)--V 0.307284 0.582359 12 (PIU)--V 0.350527 0.537892 13 (PIU)--V 0.358055 0.561258 14 (PIG)--V 0.402797 0.588086 15 (PIG)--V 0.408106 0.641779 16 (SGG)--V 0.418555 0.417548 17 (SGU)--V 0.460468 3.573380 18 (SGU)--V 0.544440 0.599868 19 (SGU)--V 1.193675 2.513829 20 (PIU)--V 1.234283 2.827291 21 (PIU)--V 1.259301 2.858327 22 (SGG)--V 1.274604 2.377770 23 (PIG)--V 1.302163 2.612449 24 (PIG)--V 1.325199 2.646705 25 V 1.495891 3.983580 26 (PIU)--V 1.576754 2.237778 27 (PIU)--V 1.600299 2.241538 28 V 1.605798 2.115530 29 V 1.606592 2.124995 30 V 1.787355 4.385916 31 V 1.912929 2.468699 32 V 1.913811 2.476020 33 (SGG)--V 2.330738 4.148530 34 (PIG)--V 2.440187 3.080174 35 (PIG)--V 2.466052 3.078359 36 (SGU)--V 2.843632 4.043554 37 (SGG)--V 4.998249 11.664944 38 (PIU)--V 5.096590 11.639607 39 (PIU)--V 5.132386 11.648029 40 (PIG)--V 5.256629 11.814833 41 (PIG)--V 5.293228 11.821682 42 (SGU)--V 6.221198 12.594698 43 (DLTG)--V 6.895935 10.074082 44 (DLTG)--V 6.896333 10.073710 45 V 7.025985 10.183612 46 V 7.027374 10.181960 47 (PIU)--V 7.056190 10.252391 48 (PIU)--V 7.090722 10.253965 49 (PIG)--V 7.151840 10.303961 50 (PIG)--V 7.185653 10.305993 51 V 7.271186 10.477709 52 (SGG)--V 7.569819 10.731766 53 (SGG)--V 50.061270 123.774531 54 (SGU)--V 50.065050 123.723632 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--O -18.866318 29.149181 2 (SGU)--O -18.866191 29.148688 3 (SGG)--O -0.791101 2.751831 4 (SGU)--O -0.446442 3.257316 5 (SGG)--O -0.144675 2.439884 6 (PIU)--O -0.108005 2.082225 7 (PIU)--O -0.074409 1.947026 8 O 0.080811 2.604115 9 V 0.184087 2.344313 10 (SGU)--V 0.283602 0.638376 11 (SGG)--V 0.310492 0.601144 12 (PIU)--V 0.359509 0.574870 13 (PIU)--V 0.360833 0.609211 14 V 0.409872 0.672600 15 (SGG)--V 0.418168 0.418325 16 V 0.419060 0.828529 17 (SGU)--V 0.479026 3.641820 18 (SGU)--V 0.547934 0.600860 19 (SGU)--V 1.199955 2.533978 20 (PIU)--V 1.265969 2.878814 21 (PIU)--V 1.275021 2.934970 22 (SGG)--V 1.281322 2.372262 23 (PIG)--V 1.331888 2.666562 24 (PIG)--V 1.343149 2.734440 25 V 1.510261 4.028915 26 (PIU)--V 1.601536 2.245965 27 (PIU)--V 1.602769 2.241902 28 V 1.627802 2.111440 29 V 1.629143 2.114629 30 (SGU)--V 1.806496 4.418786 31 (DLTU)--V 1.941693 2.464074 32 (DLTU)--V 1.943141 2.465144 33 (SGG)--V 2.347693 4.171080 34 (PIG)--V 2.470653 3.077407 35 (PIG)--V 2.470901 3.075342 36 (SGU)--V 2.853963 4.053498 37 (SGG)--V 5.007848 11.674367 38 (PIU)--V 5.144300 11.656004 39 (PIU)--V 5.157824 11.694453 40 (PIG)--V 5.305687 11.828199 41 (PIG)--V 5.319316 11.863658 42 (SGU)--V 6.235485 12.593292 43 (DLTG)--V 6.950792 10.077799 44 (DLTG)--V 6.954422 10.078046 45 V 7.081536 10.186585 46 V 7.084988 10.187088 47 (PIU)--V 7.099552 10.254894 48 (PIU)--V 7.111538 10.257083 49 (PIG)--V 7.194413 10.307053 50 (PIG)--V 7.207236 10.309653 51 V 7.292578 10.481087 52 (SGG)--V 7.589683 10.732899 53 (SGG)--V 50.075911 123.762812 54 (SGU)--V 50.079708 123.711821 Total kinetic energy from orbitals= 1.499933866335D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.05526 -33.50111 -11.95403 -11.17477 2 O(17) 0.05526 -33.50111 -11.95403 -11.17477 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 2.301945 -1.124414 -1.177531 2 Atom 2.301945 -1.124414 -1.177531 -------------------------------------------------------- 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 -1.1775 85.205 30.403 28.421 0.0000 0.0000 1.0000 1 O(17) Bbb -1.1244 81.362 29.032 27.139 0.0000 1.0000 0.0000 Bcc 2.3019 -166.567 -59.435 -55.561 1.0000 0.0000 0.0000 Baa -1.1775 85.205 30.403 28.421 0.0000 0.0000 1.0000 2 O(17) Bbb -1.1244 81.362 29.032 27.139 0.0000 1.0000 0.0000 Bcc 2.3019 -166.567 -59.435 -55.561 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324060/Gau-29467.EIn" output file "/scratch/webmo-13362/324060/Gau-29467.EOu" message file "/scratch/webmo-13362/324060/Gau-29467.EMs" fchk file "/scratch/webmo-13362/324060/Gau-29467.EFC" mat. el file "/scratch/webmo-13362/324060/Gau-29467.EUF" Writing Wrt12E file "/scratch/webmo-13362/324060/Gau-29467.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1485 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write BETA SCF DENSITY MATRIX from file 10530 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: O2- Superoxide Ion NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Spin ----------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 0.00000 2 O 1 s Val( 2s) 1.84646 0.00617 3 O 1 s Ryd( 3s) 0.01858 -0.00080 4 O 1 s Ryd( 4s) 0.00030 0.00001 5 O 1 s Ryd( 5s) 0.00000 0.00000 6 O 1 px Val( 2p) 1.49552 0.49774 7 O 1 px Ryd( 3p) 0.00292 0.00258 8 O 1 px Ryd( 4p) 0.00001 0.00001 9 O 1 px Ryd( 5p) 0.00001 0.00000 10 O 1 py Val( 2p) 1.98868 0.00157 11 O 1 py Ryd( 3p) 0.01003 -0.00153 12 O 1 py Ryd( 4p) 0.00002 -0.00001 13 O 1 py Ryd( 5p) 0.00000 0.00000 14 O 1 pz Val( 2p) 1.12328 -0.00586 15 O 1 pz Ryd( 3p) 0.00734 0.00050 16 O 1 pz Ryd( 4p) 0.00013 -0.00003 17 O 1 pz Ryd( 5p) 0.00001 0.00000 18 O 1 dxy Ryd( 3d) 0.00000 0.00000 19 O 1 dxy Ryd( 4d) 0.00000 0.00000 20 O 1 dxz Ryd( 3d) 0.00154 -0.00033 21 O 1 dxz Ryd( 4d) 0.00000 0.00000 22 O 1 dyz Ryd( 3d) 0.00127 -0.00003 23 O 1 dyz Ryd( 4d) 0.00000 0.00000 24 O 1 dx2y2 Ryd( 3d) 0.00009 0.00008 25 O 1 dx2y2 Ryd( 4d) 0.00000 0.00000 26 O 1 dz2 Ryd( 3d) 0.00382 -0.00007 27 O 1 dz2 Ryd( 4d) 0.00001 0.00000 28 O 2 s Cor( 1s) 2.00000 0.00000 29 O 2 s Val( 2s) 1.84646 0.00617 30 O 2 s Ryd( 3s) 0.01858 -0.00080 31 O 2 s Ryd( 4s) 0.00030 0.00001 32 O 2 s Ryd( 5s) 0.00000 0.00000 33 O 2 px Val( 2p) 1.49552 0.49774 34 O 2 px Ryd( 3p) 0.00292 0.00258 35 O 2 px Ryd( 4p) 0.00001 0.00001 36 O 2 px Ryd( 5p) 0.00001 0.00000 37 O 2 py Val( 2p) 1.98868 0.00157 38 O 2 py Ryd( 3p) 0.01003 -0.00153 39 O 2 py Ryd( 4p) 0.00002 -0.00001 40 O 2 py Ryd( 5p) 0.00000 0.00000 41 O 2 pz Val( 2p) 1.12328 -0.00586 42 O 2 pz Ryd( 3p) 0.00734 0.00050 43 O 2 pz Ryd( 4p) 0.00013 -0.00003 44 O 2 pz Ryd( 5p) 0.00001 0.00000 45 O 2 dxy Ryd( 3d) 0.00000 0.00000 46 O 2 dxy Ryd( 4d) 0.00000 0.00000 47 O 2 dxz Ryd( 3d) 0.00154 -0.00033 48 O 2 dxz Ryd( 4d) 0.00000 0.00000 49 O 2 dyz Ryd( 3d) 0.00127 -0.00003 50 O 2 dyz Ryd( 4d) 0.00000 0.00000 51 O 2 dx2y2 Ryd( 3d) 0.00009 0.00008 52 O 2 dx2y2 Ryd( 4d) 0.00000 0.00000 53 O 2 dz2 Ryd( 3d) 0.00382 -0.00007 54 O 2 dz2 Ryd( 4d) 0.00001 0.00000 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- O 1 -0.50000 2.00000 6.45394 0.04606 8.50000 0.50000 O 2 -0.50000 2.00000 6.45394 0.04606 8.50000 0.50000 =============================================================================== * Total * -1.00000 3.99999 12.90788 0.09212 17.00000 1.00000 Natural Population --------------------------------------------------------- Core 3.99999 ( 99.9998% of 4) Valence 12.90788 ( 99.2914% of 13) Natural Minimal Basis 16.90788 ( 99.4581% of 17) Natural Rydberg Basis 0.09212 ( 0.5419% of 17) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.85)2p( 4.61)3s( 0.02)3p( 0.02)3d( 0.01) O 2 [core]2s( 1.85)2p( 4.61)3s( 0.02)3p( 0.02)3d( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 1.00000 -18.88078 2 O 1 s Val( 2s) 0.92631 -0.53785 3 O 1 s Ryd( 3s) 0.00889 0.68507 4 O 1 s Ryd( 4s) 0.00015 1.93224 5 O 1 s Ryd( 5s) 0.00000 49.66285 6 O 1 px Val( 2p) 0.99663 -0.06497 7 O 1 px Ryd( 3p) 0.00275 0.59059 8 O 1 px Ryd( 4p) 0.00001 1.39266 9 O 1 px Ryd( 5p) 0.00000 4.84553 10 O 1 py Val( 2p) 0.99513 -0.02460 11 O 1 py Ryd( 3p) 0.00425 0.60757 12 O 1 py Ryd( 4p) 0.00000 1.40456 13 O 1 py Ryd( 5p) 0.00000 4.88287 14 O 1 pz Val( 2p) 0.55871 0.03433 15 O 1 pz Ryd( 3p) 0.00392 0.87545 16 O 1 pz Ryd( 4p) 0.00005 1.23734 17 O 1 pz Ryd( 5p) 0.00000 5.21681 18 O 1 dxy Ryd( 3d) 0.00000 1.90201 19 O 1 dxy Ryd( 4d) 0.00000 6.81921 20 O 1 dxz Ryd( 3d) 0.00060 2.10424 21 O 1 dxz Ryd( 4d) 0.00000 6.99811 22 O 1 dyz Ryd( 3d) 0.00062 2.13064 23 O 1 dyz Ryd( 4d) 0.00000 7.03053 24 O 1 dx2y2 Ryd( 3d) 0.00008 1.90199 25 O 1 dx2y2 Ryd( 4d) 0.00000 6.81913 26 O 1 dz2 Ryd( 3d) 0.00187 2.41985 27 O 1 dz2 Ryd( 4d) 0.00000 7.29817 28 O 2 s Cor( 1s) 1.00000 -18.88078 29 O 2 s Val( 2s) 0.92631 -0.53785 30 O 2 s Ryd( 3s) 0.00889 0.68507 31 O 2 s Ryd( 4s) 0.00015 1.93224 32 O 2 s Ryd( 5s) 0.00000 49.66285 33 O 2 px Val( 2p) 0.99663 -0.06497 34 O 2 px Ryd( 3p) 0.00275 0.59059 35 O 2 px Ryd( 4p) 0.00001 1.39266 36 O 2 px Ryd( 5p) 0.00000 4.84553 37 O 2 py Val( 2p) 0.99513 -0.02460 38 O 2 py Ryd( 3p) 0.00425 0.60757 39 O 2 py Ryd( 4p) 0.00000 1.40456 40 O 2 py Ryd( 5p) 0.00000 4.88287 41 O 2 pz Val( 2p) 0.55871 0.03433 42 O 2 pz Ryd( 3p) 0.00392 0.87545 43 O 2 pz Ryd( 4p) 0.00005 1.23734 44 O 2 pz Ryd( 5p) 0.00000 5.21681 45 O 2 dxy Ryd( 3d) 0.00000 1.90201 46 O 2 dxy Ryd( 4d) 0.00000 6.81921 47 O 2 dxz Ryd( 3d) 0.00060 2.10424 48 O 2 dxz Ryd( 4d) 0.00000 6.99811 49 O 2 dyz Ryd( 3d) 0.00062 2.13064 50 O 2 dyz Ryd( 4d) 0.00000 7.03053 51 O 2 dx2y2 Ryd( 3d) 0.00008 1.90199 52 O 2 dx2y2 Ryd( 4d) 0.00000 6.81913 53 O 2 dz2 Ryd( 3d) 0.00187 2.41985 54 O 2 dz2 Ryd( 4d) 0.00000 7.29817 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 -0.50000 1.00000 3.47678 0.02322 4.50000 O 2 -0.50000 1.00000 3.47678 0.02322 4.50000 ==================================================================== * Total * -1.00000 2.00000 6.95356 0.04644 9.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9998% of 2) Valence 6.95356 ( 99.3366% of 7) Natural Minimal Basis 8.95356 ( 99.4840% of 9) Natural Rydberg Basis 0.04644 ( 0.5160% of 9) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 0.93)2p( 2.55)3s( 0.01)3p( 0.01) O 2 [core]2s( 0.93)2p( 2.55)3s( 0.01)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 8.98463 0.01537 2 1 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 6.98464 ( 99.781% of 7) ================== ============================= Total Lewis 8.98463 ( 99.829% of 9) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 9) Rydberg non-Lewis 0.01537 ( 0.171% of 9) ================== ============================= Total non-Lewis 0.01537 ( 0.171% of 9) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99923) LP ( 1) O 1 s( 85.62%)p 0.17( 14.36%)d 0.00( 0.02%) 0.0000 0.9251 0.0207 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3789 -0.0072 0.0033 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.0011 -0.0096 -0.0013 4. (0.99690) LP ( 2) O 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0006 0.0037 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99619) LP ( 3) O 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0285 -0.0008 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0158 0.0006 0.0000 0.0000 0.0000 0.0000 6. (0.99923) LP ( 1) O 2 s( 85.62%)p 0.17( 14.36%)d 0.00( 0.02%) 0.0000 0.9251 0.0207 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3789 0.0072 -0.0033 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.0011 -0.0096 -0.0013 7. (0.99690) LP ( 2) O 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0006 0.0037 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99619) LP ( 3) O 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0285 -0.0008 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0158 -0.0006 0.0000 0.0000 0.0000 0.0000 9. (1.00000) BD ( 1) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 15.81%)p 5.30( 83.83%)d 0.02( 0.36%) 0.0000 0.3773 -0.1255 -0.0062 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9113 0.0879 0.0053 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.0005 0.0596 -0.0007 ( 50.00%) 0.7071* O 2 s( 15.81%)p 5.30( 83.83%)d 0.02( 0.36%) 0.0000 0.3773 -0.1255 -0.0062 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9113 -0.0879 -0.0053 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.0005 0.0596 -0.0007 ---------------- non-Lewis ---------------------------------------------------- 10. (0.00000) BD*( 1) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 15.81%)p 5.30( 83.83%)d 0.02( 0.36%) ( 50.00%) -0.7071* O 2 s( 15.81%)p 5.30( 83.83%)d 0.02( 0.36%) 11. (0.00381) RY ( 1) O 1 s( 0.00%)p 1.00( 90.33%)d 0.11( 9.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 0.9496 -0.0310 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3105 0.0165 0.0000 0.0000 0.0000 0.0000 12. (0.00310) RY ( 2) O 1 s( 0.00%)p 1.00( 88.68%)d 0.13( 11.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0059 0.9416 -0.0034 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3358 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.00077) RY ( 3) O 1 s( 93.30%)p 0.06( 5.93%)d 0.01( 0.77%) 0.0000 0.0274 0.8707 -0.4173 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1117 -0.0953 -0.1922 -0.0278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0126 -0.0067 0.0676 0.0541 14. (0.00000) RY ( 4) O 1 s( 25.37%)p 2.61( 66.10%)d 0.34( 8.53%) 15. (0.00000) RY ( 5) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY ( 6) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY ( 7) O 1 s( 99.04%)p 0.01( 0.60%)d 0.00( 0.37%) 18. (0.00000) RY ( 8) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00000) RY ( 9) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY (10) O 1 s( 66.65%)p 0.27( 17.81%)d 0.23( 15.54%) 21. (0.00000) RY (11) O 1 s( 2.72%)p35.62( 96.95%)d 0.12( 0.33%) 22. (0.00000) RY (12) O 1 s( 2.65%)p34.44( 91.23%)d 2.31( 6.12%) 23. (0.00000) RY (13) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY (14) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY (15) O 1 s( 0.00%)p 1.00( 11.31%)d 7.84( 88.69%) 26. (0.00000) RY (16) O 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 27. (0.00000) RY (17) O 1 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 28. (0.00000) RY (18) O 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 29. (0.00000) RY (19) O 1 s( 0.43%)p 3.23( 1.39%)d99.99( 98.18%) 30. (0.00000) RY (20) O 1 s( 2.44%)p 5.49( 13.41%)d34.46( 84.15%) 31. (0.00000) RY (21) O 1 s( 4.33%)p 1.45( 6.26%)d20.67( 89.42%) 32. (0.00000) RY (22) O 1 s( 1.64%)p 1.31( 2.14%)d58.77( 96.22%) 33. (0.00381) RY ( 1) O 2 s( 0.00%)p 1.00( 90.33%)d 0.11( 9.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 0.9496 -0.0310 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3105 -0.0165 0.0000 0.0000 0.0000 0.0000 34. (0.00310) RY ( 2) O 2 s( 0.00%)p 1.00( 88.68%)d 0.13( 11.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0059 0.9416 -0.0034 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3358 -0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (0.00077) RY ( 3) O 2 s( 93.30%)p 0.06( 5.93%)d 0.01( 0.77%) 0.0000 0.0274 0.8707 -0.4173 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1117 0.0953 0.1922 0.0278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0126 -0.0067 0.0676 0.0541 36. (0.00000) RY ( 4) O 2 s( 25.37%)p 2.61( 66.10%)d 0.34( 8.53%) 37. (0.00000) RY ( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY ( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY ( 7) O 2 s( 99.04%)p 0.01( 0.60%)d 0.00( 0.37%) 40. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 41. (0.00000) RY ( 9) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 42. (0.00000) RY (10) O 2 s( 62.95%)p 0.45( 28.20%)d 0.14( 8.85%) 43. (0.00000) RY (11) O 2 s( 9.06%)p10.01( 90.73%)d 0.02( 0.21%) 44. (0.00000) RY (12) O 2 s( 3.96%)p22.80( 90.27%)d 1.46( 5.77%) 45. (0.00000) RY (13) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY (14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY (15) O 2 s( 0.00%)p 1.00( 11.31%)d 7.84( 88.69%) 48. (0.00000) RY (16) O 2 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 49. (0.00000) RY (17) O 2 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 50. (0.00000) RY (18) O 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 51. (0.00000) RY (19) O 2 s( 0.02%)p99.99( 2.62%)d99.99( 97.36%) 52. (0.00000) RY (20) O 2 s( 0.19%)p46.54( 9.05%)d99.99( 90.76%) 53. (0.00000) RY (21) O 2 s( 4.33%)p 1.45( 6.26%)d20.67( 89.42%) 54. (0.00000) RY (22) O 2 s( 0.34%)p 6.03( 2.07%)d99.99( 97.59%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 2) O 1 -- -- 90.4 180.0 -- -- -- -- 5. LP ( 3) O 1 -- -- 90.4 90.0 -- -- -- -- 7. LP ( 2) O 2 -- -- 89.6 180.0 -- -- -- -- 8. LP ( 3) O 2 -- -- 89.6 90.0 -- -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 3. LP ( 1) O 1 35. RY ( 3) O 2 0.55 1.13 0.031 4. LP ( 2) O 1 34. RY ( 2) O 2 1.59 0.81 0.045 5. LP ( 3) O 1 33. RY ( 1) O 2 1.81 0.75 0.046 6. LP ( 1) O 2 13. RY ( 3) O 1 0.55 1.13 0.031 7. LP ( 2) O 2 12. RY ( 2) O 1 1.59 0.81 0.045 8. LP ( 3) O 2 11. RY ( 1) O 1 1.81 0.75 0.046 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (O2) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 1.00000 -18.88078 2. CR ( 1) O 2 1.00000 -18.88078 3. LP ( 1) O 1 0.99923 -0.49256 35(v) 4. LP ( 2) O 1 0.99690 -0.06531 34(v) 5. LP ( 3) O 1 0.99619 -0.02506 33(v) 6. LP ( 1) O 2 0.99923 -0.49256 13(v) 7. LP ( 2) O 2 0.99690 -0.06531 12(v) 8. LP ( 3) O 2 0.99619 -0.02506 11(v) 9. BD ( 1) O 1- O 2 1.00000 -0.48769 ------ non-Lewis ---------------------------------- 10. BD*( 1) O 1- O 2 0.00000 0.48741 11. RY ( 1) O 1 0.00381 0.72275 12. RY ( 2) O 1 0.00310 0.74255 13. RY ( 3) O 1 0.00077 0.63433 14. RY ( 4) O 1 0.00000 3.04820 15. RY ( 5) O 1 0.00000 1.39442 16. RY ( 6) O 1 0.00000 4.84012 17. RY ( 7) O 1 0.00000 49.50368 18. RY ( 8) O 1 0.00000 1.42425 19. RY ( 9) O 1 0.00000 4.87324 20. RY (10) O 1 0.00000 2.68629 21. RY (11) O 1 0.00000 0.65204 22. RY (12) O 1 0.00000 3.82862 23. RY (13) O 1 0.00000 1.90201 24. RY (14) O 1 0.00000 6.81921 25. RY (15) O 1 0.00000 1.96893 26. RY (16) O 1 0.00000 6.98545 27. RY (17) O 1 0.00000 2.01496 28. RY (18) O 1 0.00000 7.02143 29. RY (19) O 1 0.00000 1.91980 30. RY (20) O 1 0.00000 6.09278 31. RY (21) O 1 0.00000 3.10086 32. RY (22) O 1 0.00000 6.57149 33. RY ( 1) O 2 0.00381 0.72275 34. RY ( 2) O 2 0.00310 0.74255 35. RY ( 3) O 2 0.00077 0.63433 36. RY ( 4) O 2 0.00000 3.04820 37. RY ( 5) O 2 0.00000 1.39442 38. RY ( 6) O 2 0.00000 4.84012 39. RY ( 7) O 2 0.00000 49.50368 40. RY ( 8) O 2 0.00000 1.42425 41. RY ( 9) O 2 0.00000 4.87324 42. RY (10) O 2 0.00000 2.31785 43. RY (11) O 2 0.00000 0.96198 44. RY (12) O 2 0.00000 3.66157 45. RY (13) O 2 0.00000 1.90201 46. RY (14) O 2 0.00000 6.81921 47. RY (15) O 2 0.00000 1.96893 48. RY (16) O 2 0.00000 6.98545 49. RY (17) O 2 0.00000 2.01496 50. RY (18) O 2 0.00000 7.02143 51. RY (19) O 2 0.00000 1.92624 52. RY (20) O 2 0.00000 6.36808 53. RY (21) O 2 0.00000 3.10086 54. RY (22) O 2 0.00000 6.51529 ------------------------------- Total Lewis 8.98463 ( 99.8293%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01537 ( 0.1707%) ------------------------------- Total unit 1 9.00000 (100.0000%) Charge unit 1 -1.00000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 758958 words of 99979154 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Reference 1: rho*=0.01537, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.01537 0.00135 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. O 3 1 2. O 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. O t 1.5000 0.5000 c --- 0.5000 i --- 0.0000 2. O t 0.5000 1.5000 c 0.5000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 0.5000 0.5000 0.0000 2. O 0.5000 0.5000 0.0000 $NRTSTRA STR ! Wgt =100.00% LONE 1 3 2 3 END BOND S 1 2 END END $END *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 1.00000 -18.86612 2 O 1 s Val( 2s) 0.92015 -0.49444 3 O 1 s Ryd( 3s) 0.00969 0.69526 4 O 1 s Ryd( 4s) 0.00014 1.94109 5 O 1 s Ryd( 5s) 0.00000 49.67733 6 O 1 px Val( 2p) 0.49889 0.06289 7 O 1 px Ryd( 3p) 0.00017 0.62354 8 O 1 px Ryd( 5p) 0.00000 1.40522 9 O 1 px Ryd( 4p) 0.00000 4.91151 10 O 1 py Val( 2p) 0.99355 -0.00964 11 O 1 py Ryd( 3p) 0.00578 0.61257 12 O 1 py Ryd( 4p) 0.00001 1.40659 13 O 1 py Ryd( 5p) 0.00000 4.89574 14 O 1 pz Val( 2p) 0.56457 0.04781 15 O 1 pz Ryd( 3p) 0.00342 0.87833 16 O 1 pz Ryd( 4p) 0.00008 1.24005 17 O 1 pz Ryd( 5p) 0.00000 5.22929 18 O 1 dxy Ryd( 3d) 0.00000 1.93328 19 O 1 dxy Ryd( 4d) 0.00000 6.86763 20 O 1 dxz Ryd( 3d) 0.00094 2.13655 21 O 1 dxz Ryd( 4d) 0.00000 7.04834 22 O 1 dyz Ryd( 3d) 0.00065 2.13512 23 O 1 dyz Ryd( 4d) 0.00000 7.03833 24 O 1 dx2y2 Ryd( 3d) 0.00001 1.93486 25 O 1 dx2y2 Ryd( 4d) 0.00000 6.87095 26 O 1 dz2 Ryd( 3d) 0.00194 2.43472 27 O 1 dz2 Ryd( 4d) 0.00000 7.31942 28 O 2 s Cor( 1s) 1.00000 -18.86612 29 O 2 s Val( 2s) 0.92015 -0.49444 30 O 2 s Ryd( 3s) 0.00969 0.69526 31 O 2 s Ryd( 4s) 0.00014 1.94109 32 O 2 s Ryd( 5s) 0.00000 49.67733 33 O 2 px Val( 2p) 0.49889 0.06289 34 O 2 px Ryd( 3p) 0.00017 0.62354 35 O 2 px Ryd( 5p) 0.00000 1.40522 36 O 2 px Ryd( 4p) 0.00000 4.91151 37 O 2 py Val( 2p) 0.99355 -0.00964 38 O 2 py Ryd( 3p) 0.00578 0.61257 39 O 2 py Ryd( 4p) 0.00001 1.40659 40 O 2 py Ryd( 5p) 0.00000 4.89574 41 O 2 pz Val( 2p) 0.56457 0.04781 42 O 2 pz Ryd( 3p) 0.00342 0.87833 43 O 2 pz Ryd( 4p) 0.00008 1.24005 44 O 2 pz Ryd( 5p) 0.00000 5.22929 45 O 2 dxy Ryd( 3d) 0.00000 1.93328 46 O 2 dxy Ryd( 4d) 0.00000 6.86763 47 O 2 dxz Ryd( 3d) 0.00094 2.13655 48 O 2 dxz Ryd( 4d) 0.00000 7.04834 49 O 2 dyz Ryd( 3d) 0.00065 2.13512 50 O 2 dyz Ryd( 4d) 0.00000 7.03833 51 O 2 dx2y2 Ryd( 3d) 0.00001 1.93486 52 O 2 dx2y2 Ryd( 4d) 0.00000 6.87095 53 O 2 dz2 Ryd( 3d) 0.00194 2.43472 54 O 2 dz2 Ryd( 4d) 0.00000 7.31942 Population inversion found on atom O 1 Population inversion found on atom O 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 0.00000 1.00000 2.97716 0.02284 4.00000 O 2 0.00000 1.00000 2.97716 0.02284 4.00000 ==================================================================== * Total * 0.00000 2.00000 5.95432 0.04568 8.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9999% of 2) Valence 5.95432 ( 99.2387% of 6) Natural Minimal Basis 7.95432 ( 99.4290% of 8) Natural Rydberg Basis 0.04568 ( 0.5710% of 8) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 0.92)2p( 2.06)3s( 0.01)3p( 0.01) O 2 [core]2s( 0.92)2p( 2.06)3s( 0.01)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 7.98949 0.01051 2 2 0 4 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 5.98949 ( 99.825% of 6) ================== ============================= Total Lewis 7.98949 ( 99.869% of 8) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 8) Rydberg non-Lewis 0.01051 ( 0.131% of 8) ================== ============================= Total non-Lewis 0.01051 ( 0.131% of 8) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99897) LP ( 1) O 1 s( 84.49%)p 0.18( 15.51%)d 0.00( 0.00%) 0.0000 0.9186 0.0317 0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3938 -0.0022 0.0048 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 -0.0011 -0.0041 0.0003 4. (0.99578) LP ( 2) O 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0444 -0.0023 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.0007 0.0000 0.0000 0.0000 0.0000 5. (0.99897) LP ( 1) O 2 s( 84.49%)p 0.18( 15.51%)d 0.00( 0.00%) 0.0000 0.9186 0.0317 0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3938 0.0022 -0.0048 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 -0.0011 -0.0041 0.0003 6. (0.99578) LP ( 2) O 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0444 -0.0023 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0160 -0.0007 0.0000 0.0000 0.0000 0.0000 7. (1.00000) BD ( 1) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 17.00%)p 4.86( 82.61%)d 0.02( 0.38%) 0.0000 0.3928 -0.1254 -0.0028 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9052 0.0826 0.0046 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0009 0.0620 -0.0002 ( 50.00%) 0.7071* O 2 s( 17.00%)p 4.86( 82.61%)d 0.02( 0.38%) 0.0000 0.3928 -0.1254 -0.0028 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9052 -0.0826 -0.0046 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0009 0.0620 -0.0002 8. (1.00000) BD ( 2) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0184 0.0013 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0432 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0184 0.0013 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0432 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 9. (0.00000) BD*( 1) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 17.00%)p 4.86( 82.61%)d 0.02( 0.38%) ( 50.00%) -0.7071* O 2 s( 17.00%)p 4.86( 82.61%)d 0.02( 0.38%) 10. (0.00000) BD*( 2) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 11. (0.00422) RY ( 1) O 1 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0375 0.9500 -0.0474 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3057 0.0129 0.0000 0.0000 0.0000 0.0000 12. (0.00103) RY ( 2) O 1 s( 92.83%)p 0.07( 6.58%)d 0.01( 0.59%) 0.0000 0.0212 0.8903 -0.3678 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1171 -0.0864 -0.2101 -0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0171 0.0016 0.0708 0.0246 13. (0.00000) RY ( 3) O 1 s( 99.26%)p 0.01( 0.57%)d 0.00( 0.17%) 14. (0.00000) RY ( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY ( 5) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY ( 6) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY ( 7) O 1 s( 55.67%)p 0.38( 21.00%)d 0.42( 23.34%) 18. (0.00000) RY ( 8) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00000) RY ( 9) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY (10) O 1 s( 20.25%)p 3.91( 79.18%)d 0.03( 0.57%) 21. (0.00000) RY (11) O 1 s( 5.22%)p13.24( 69.04%)d 4.94( 25.75%) 22. (0.00000) RY (12) O 1 s( 7.80%)p10.11( 78.87%)d 1.71( 13.33%) 23. (0.00000) RY (13) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY (14) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY (15) O 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 26. (0.00000) RY (16) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY (17) O 1 s( 0.00%)p 1.00( 9.37%)d 9.67( 90.63%) 28. (0.00000) RY (18) O 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 29. (0.00000) RY (19) O 1 s( 0.12%)p20.48( 2.44%)d99.99( 97.44%) 30. (0.00000) RY (20) O 1 s( 0.40%)p11.01( 4.41%)d99.99( 95.18%) 31. (0.00000) RY (21) O 1 s( 16.89%)p 0.57( 9.61%)d 4.35( 73.51%) 32. (0.00000) RY (22) O 1 s( 0.08%)p99.99( 30.19%)d99.99( 69.73%) 33. (0.00422) RY ( 1) O 2 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0375 0.9500 -0.0474 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3057 -0.0129 0.0000 0.0000 0.0000 0.0000 34. (0.00103) RY ( 2) O 2 s( 92.83%)p 0.07( 6.58%)d 0.01( 0.59%) 0.0000 0.0212 0.8903 -0.3678 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1171 0.0864 0.2101 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0171 0.0016 0.0708 0.0246 35. (0.00000) RY ( 3) O 2 s( 99.17%)p 0.01( 0.76%)d 0.00( 0.08%) 36. (0.00000) RY ( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY ( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY ( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY ( 7) O 2 s( 57.02%)p 0.36( 20.81%)d 0.39( 22.17%) 40. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 41. (0.00000) RY ( 9) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 42. (0.00000) RY (10) O 2 s( 16.19%)p 4.93( 79.80%)d 0.25( 4.01%) 43. (0.00000) RY (11) O 2 s( 5.90%)p14.91( 88.05%)d 1.02( 6.04%) 44. (0.00000) RY (12) O 2 s( 7.80%)p10.11( 78.87%)d 1.71( 13.33%) 45. (0.00000) RY (13) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY (14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY (15) O 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 48. (0.00000) RY (16) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY (17) O 2 s( 0.00%)p 1.00( 9.37%)d 9.67( 90.63%) 50. (0.00000) RY (18) O 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 51. (0.00000) RY (19) O 2 s( 0.06%)p34.91( 2.21%)d99.99( 97.72%) 52. (0.00000) RY (20) O 2 s( 0.28%)p14.49( 4.02%)d99.99( 95.70%) 53. (0.00000) RY (21) O 2 s( 16.89%)p 0.57( 9.61%)d 4.35( 73.51%) 54. (0.00000) RY (22) O 2 s( 2.37%)p 4.71( 11.17%)d36.49( 86.46%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 2) O 1 -- -- 90.4 90.0 -- -- -- -- 6. LP ( 2) O 2 -- -- 89.6 90.0 -- -- -- -- 8. BD ( 2) O 1- O 2 180.0 0.0 91.1 180.0 88.9 88.9 180.0 88.9 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 3. LP ( 1) O 1 34. RY ( 2) O 2 0.69 1.06 0.034 4. LP ( 2) O 1 33. RY ( 1) O 2 1.95 0.73 0.047 5. LP ( 1) O 2 12. RY ( 2) O 1 0.69 1.06 0.034 6. LP ( 2) O 2 11. RY ( 1) O 1 1.95 0.73 0.047 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (O2) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 1.00000 -18.86612 2. CR ( 1) O 2 1.00000 -18.86612 3. LP ( 1) O 1 0.99897 -0.44812 34(v) 4. LP ( 2) O 1 0.99578 -0.01051 33(v) 5. LP ( 1) O 2 0.99897 -0.44812 12(v) 6. LP ( 2) O 2 0.99578 -0.01051 11(v) 7. BD ( 1) O 1- O 2 1.00000 -0.48400 8. BD ( 2) O 1- O 2 1.00000 -0.07441 ------ non-Lewis ---------------------------------- 9. BD*( 1) O 1- O 2 0.00000 0.50855 10. BD*( 2) O 1- O 2 0.00000 0.19915 11. RY ( 1) O 1 0.00422 0.71463 12. RY ( 2) O 1 0.00103 0.61418 13. RY ( 3) O 1 0.00000 49.43828 14. RY ( 4) O 1 0.00000 0.62483 15. RY ( 5) O 1 0.00000 1.40525 16. RY ( 6) O 1 0.00000 4.91146 17. RY ( 7) O 1 0.00000 1.92745 18. RY ( 8) O 1 0.00000 1.43616 19. RY ( 9) O 1 0.00000 4.88438 20. RY (10) O 1 0.00000 1.14506 21. RY (11) O 1 0.00000 3.68230 22. RY (12) O 1 0.00000 3.51366 23. RY (13) O 1 0.00000 1.93328 24. RY (14) O 1 0.00000 6.86763 25. RY (15) O 1 0.00000 2.13575 26. RY (16) O 1 0.00000 7.04839 27. RY (17) O 1 0.00000 2.02251 28. RY (18) O 1 0.00000 7.03154 29. RY (19) O 1 0.00000 1.96497 30. RY (20) O 1 0.00000 6.60023 31. RY (21) O 1 0.00000 3.06279 32. RY (22) O 1 0.00000 6.26157 33. RY ( 1) O 2 0.00422 0.71463 34. RY ( 2) O 2 0.00103 0.61418 35. RY ( 3) O 2 0.00000 49.28713 36. RY ( 4) O 2 0.00000 0.62483 37. RY ( 5) O 2 0.00000 1.40525 38. RY ( 6) O 2 0.00000 4.91146 39. RY ( 7) O 2 0.00000 1.82833 40. RY ( 8) O 2 0.00000 1.43616 41. RY ( 9) O 2 0.00000 4.88438 42. RY (10) O 2 0.00000 1.23285 43. RY (11) O 2 0.00000 3.86639 44. RY (12) O 2 0.00000 3.51366 45. RY (13) O 2 0.00000 1.93328 46. RY (14) O 2 0.00000 6.86763 47. RY (15) O 2 0.00000 2.13575 48. RY (16) O 2 0.00000 7.04839 49. RY (17) O 2 0.00000 2.02251 50. RY (18) O 2 0.00000 7.03154 51. RY (19) O 2 0.00000 1.96551 52. RY (20) O 2 0.00000 6.62921 53. RY (21) O 2 0.00000 3.06279 54. RY (22) O 2 0.00000 6.21046 ------------------------------- Total Lewis 7.98949 ( 99.8686%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01051 ( 0.1314%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE ALPHA LONE 1 3 2 3 END BOND S 1 2 END END BETA LONE 1 2 2 2 END BOND D 1 2 END END $END NATURAL RESONANCE THEORY ANALYSIS, beta spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 758958 words of 99979154 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Reference 1: rho*=0.01051, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.01051 0.00118 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. O 2 2 2. O 2 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. O t 1.0000 1.0000 c --- 1.0000 i --- 0.0000 2. O t 1.0000 1.0000 c 1.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 1.0000 1.0000 0.0000 2. O 1.0000 1.0000 0.0000 Natural Bond Order (total): Atom 1 2 ---- ------ ------ 1. O 2.5000 1.5000 2. O 1.5000 2.5000 Natural Atomic Valencies (total): Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 1.5000 1.5000 0.0000 2. O 1.5000 1.5000 0.0000 $NRTSTRB STR ! Wgt =100.00% LONE 1 2 2 2 END BOND D 1 2 END END $END Maximum scratch memory used by NBO was 1171488 words (8.94 MB) Maximum scratch memory used by G09NBO was 29020 words (0.22 MB) Read Unf file /scratch/webmo-13362/324060/Gau-29467.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title O2- Superoxide Ion NAtoms= 2 NBasis= 54 NBsUse= 54 ICharg= -1 Multip= 2 NE= 17 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -150.394419797 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\UB3LYP\6-311+G(2d,p)\O2(1-,2)\ZDANOVSKAIA\19-J an-2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom= Connectivity\\O2- Superoxide Ion\\-1,2\O\O,1,1.346192\\Version=EM64L-G 09RevD.01\HF=-150.3944198\S2=0.756715\S2-1=0.\S2A=0.75002\RMSD=3.254e- 09\Dipole=0.,0.,0.\Quadrupole=1.2443553,0.1865264,-1.4308817,0.,0.,0.\ PG=D*H [C*(O1.O1)]\\@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 1.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 19 11:45:12 2019.