Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324062/Gau-29606.inp" -scrdir="/scratch/webmo-13362/324062/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29607. 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 Triplet ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 O O 1 B1 Variables: B1 1.20831 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 1.208306 --------------------------------------------------------------------- Stoichiometry O2(3) 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 0.604153 2 8 0 0.000000 0.000000 -0.604153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.2824066 43.2824066 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 7 beta electrons nuclear repulsion energy 28.0287785956 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= 1.06D-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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 3-SGG. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 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) = -150.374659451 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0026 = 0.0000 = 0.0000 = 1.0000 = 2.0092 S= 1.0031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0092, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -19.29462 -19.29444 -1.31925 -0.85056 -0.57580 Alpha occ. eigenvalues -- -0.57580 -0.56477 -0.32169 -0.32169 Alpha virt. eigenvalues -- 0.07912 0.08051 0.12668 0.12668 0.19102 Alpha virt. eigenvalues -- 0.20233 0.20233 0.23961 0.33406 0.89368 Alpha virt. eigenvalues -- 0.91774 0.91774 0.93210 0.99467 0.99467 Alpha virt. eigenvalues -- 1.13901 1.19941 1.19943 1.27839 1.27839 Alpha virt. eigenvalues -- 1.46829 1.59343 1.59347 2.18908 2.21127 Alpha virt. eigenvalues -- 2.21127 2.47449 4.68288 4.68288 4.71116 Alpha virt. eigenvalues -- 4.93074 4.93074 6.16852 6.47910 6.47913 Alpha virt. eigenvalues -- 6.60514 6.60517 6.70574 6.70574 6.74855 Alpha virt. eigenvalues -- 6.74855 6.90628 7.05905 49.65985 49.70916 Beta occ. eigenvalues -- -19.26397 -19.26365 -1.26202 -0.76148 -0.52459 Beta occ. eigenvalues -- -0.47344 -0.47344 Beta virt. eigenvalues -- -0.12880 -0.12880 0.08545 0.09101 0.13544 Beta virt. eigenvalues -- 0.13544 0.19056 0.21470 0.21470 0.27764 Beta virt. eigenvalues -- 0.34083 0.90498 0.94199 0.95943 0.95943 Beta virt. eigenvalues -- 1.04078 1.04078 1.16639 1.24230 1.24232 Beta virt. eigenvalues -- 1.30883 1.30883 1.50522 1.65408 1.65411 Beta virt. eigenvalues -- 2.22307 2.24622 2.24622 2.49413 4.73119 Beta virt. eigenvalues -- 4.75772 4.75772 5.00829 5.00829 6.19978 Beta virt. eigenvalues -- 6.59478 6.59480 6.72060 6.72063 6.76821 Beta virt. eigenvalues -- 6.76821 6.81315 6.81315 6.94746 7.10467 Beta virt. eigenvalues -- 49.69017 49.73952 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -19.29462 -19.29444 -1.31925 -0.85056 -0.57580 1 1 O 1S 0.38954 0.38954 -0.08617 -0.09280 0.00000 2 2S 0.33238 0.33233 -0.13822 -0.15054 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.21984 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00118 -0.00087 -0.07946 0.06186 0.00000 6 3S 0.00970 0.00980 0.41074 0.46317 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.32481 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00002 -0.00025 -0.12309 0.08254 0.00000 10 4S -0.00429 -0.00833 0.21939 0.43246 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.22473 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00042 0.00206 -0.03576 0.01997 0.00000 14 5S 0.00128 0.01840 -0.01070 -0.12406 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.01104 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00052 -0.00577 0.00845 0.04620 0.00000 18 6D 0 0.00004 -0.00013 0.00812 -0.00632 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00831 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00068 0.00024 0.01687 -0.00869 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.02743 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.38954 -0.38954 -0.08617 0.09280 0.00000 29 2S 0.33238 -0.33233 -0.13822 0.15054 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.21984 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00118 -0.00087 0.07946 0.06186 0.00000 33 3S 0.00970 -0.00980 0.41074 -0.46317 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.32481 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.00002 -0.00025 0.12309 0.08254 0.00000 37 4S -0.00429 0.00833 0.21939 -0.43246 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.22473 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ -0.00042 0.00206 0.03576 0.01997 0.00000 41 5S 0.00128 -0.01840 -0.01070 0.12406 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.01104 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00052 -0.00577 -0.00845 0.04620 0.00000 45 6D 0 0.00004 0.00013 0.00812 0.00632 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00831 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 -0.00068 -0.00024 0.01687 0.00869 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.02743 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 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGG)--V Eigenvalues -- -0.57580 -0.56477 -0.32169 -0.32169 0.07912 1 1 O 1S 0.00000 -0.03094 0.00000 0.00000 0.02714 2 2S 0.00000 -0.05051 0.00000 0.00000 0.04409 3 2PX 0.00000 0.00000 0.25321 0.00000 0.00000 4 2PY 0.21984 0.00000 0.00000 0.25321 0.00000 5 2PZ 0.00000 0.21746 0.00000 0.00000 -0.04919 6 3S 0.00000 0.15220 0.00000 0.00000 -0.12758 7 3PX 0.00000 0.00000 0.36858 0.00000 0.00000 8 3PY 0.32481 0.00000 0.00000 0.36858 0.00000 9 3PZ 0.00000 0.31891 0.00000 0.00000 -0.04547 10 4S 0.00000 0.20621 0.00000 0.00000 -0.62574 11 4PX 0.00000 0.00000 0.34213 0.00000 0.00000 12 4PY 0.22473 0.00000 0.00000 0.34213 0.00000 13 4PZ 0.00000 0.19952 0.00000 0.00000 -0.16630 14 5S 0.00000 0.03745 0.00000 0.00000 0.93234 15 5PX 0.00000 0.00000 0.06957 0.00000 0.00000 16 5PY 0.01104 0.00000 0.00000 0.06957 0.00000 17 5PZ 0.00000 0.00053 0.00000 0.00000 0.29722 18 6D 0 0.00000 -0.01063 0.00000 0.00000 -0.00234 19 6D+1 0.00000 0.00000 0.00202 0.00000 0.00000 20 6D-1 -0.00831 0.00000 0.00000 0.00202 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 -0.02396 0.00000 0.00000 0.00114 24 7D+1 0.00000 0.00000 0.00737 0.00000 0.00000 25 7D-1 -0.02743 0.00000 0.00000 0.00737 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 -0.03094 0.00000 0.00000 0.02714 29 2S 0.00000 -0.05051 0.00000 0.00000 0.04409 30 2PX 0.00000 0.00000 -0.25321 0.00000 0.00000 31 2PY 0.21984 0.00000 0.00000 -0.25321 0.00000 32 2PZ 0.00000 -0.21746 0.00000 0.00000 0.04919 33 3S 0.00000 0.15220 0.00000 0.00000 -0.12758 34 3PX 0.00000 0.00000 -0.36858 0.00000 0.00000 35 3PY 0.32481 0.00000 0.00000 -0.36858 0.00000 36 3PZ 0.00000 -0.31891 0.00000 0.00000 0.04547 37 4S 0.00000 0.20621 0.00000 0.00000 -0.62574 38 4PX 0.00000 0.00000 -0.34213 0.00000 0.00000 39 4PY 0.22473 0.00000 0.00000 -0.34213 0.00000 40 4PZ 0.00000 -0.19952 0.00000 0.00000 0.16630 41 5S 0.00000 0.03745 0.00000 0.00000 0.93234 42 5PX 0.00000 0.00000 -0.06957 0.00000 0.00000 43 5PY 0.01104 0.00000 0.00000 -0.06957 0.00000 44 5PZ 0.00000 -0.00053 0.00000 0.00000 -0.29722 45 6D 0 0.00000 -0.01063 0.00000 0.00000 -0.00234 46 6D+1 0.00000 0.00000 0.00202 0.00000 0.00000 47 6D-1 0.00831 0.00000 0.00000 0.00202 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 -0.02396 0.00000 0.00000 0.00114 51 7D+1 0.00000 0.00000 0.00737 0.00000 0.00000 52 7D-1 0.02743 0.00000 0.00000 0.00737 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 11 12 13 14 15 (SGU)--V (PIU)--V (PIU)--V 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0.00000 0.00000 0.00044 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 0.00041 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 0.00014 47 6D-1 0.00000 0.00014 48 6D+2 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00190 51 7D+1 0.00025 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00025 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 51 52 53 54 51 7D+1 0.00213 52 7D-1 0.00000 0.00213 53 7D+2 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.08422 0.54181 0.54241 -0.00060 2 2S 0.90904 0.45468 0.45436 0.00032 3 2PX 0.33350 0.23886 0.09464 0.14422 4 2PY 0.33350 0.23886 0.09464 0.14422 5 2PZ 0.26269 0.13170 0.13100 0.00070 6 3S 1.07914 0.55631 0.52283 0.03348 7 3PX 0.66642 0.45855 0.20787 0.25068 8 3PY 0.66642 0.45855 0.20787 0.25068 9 3PZ 0.57887 0.28946 0.28942 0.00004 10 4S 0.84659 0.41271 0.43389 -0.02118 11 4PX 0.45784 0.28118 0.17666 0.10452 12 4PY 0.45784 0.28118 0.17666 0.10452 13 4PZ 0.20805 0.10094 0.10711 -0.00617 14 5S -0.02672 -0.01417 -0.01255 -0.00162 15 5PX 0.02441 0.01283 0.01158 0.00125 16 5PY 0.02441 0.01283 0.01158 0.00125 17 5PZ 0.04042 0.01741 0.02301 -0.00560 18 6D 0 0.00265 0.00132 0.00133 -0.00001 19 6D+1 0.00095 0.00049 0.00046 0.00003 20 6D-1 0.00095 0.00049 0.00046 0.00003 21 6D+2 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.01505 0.00785 0.00720 0.00065 24 7D+1 0.01688 0.00808 0.00879 -0.00071 25 7D-1 0.01688 0.00808 0.00879 -0.00071 26 7D+2 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 1.08422 0.54181 0.54241 -0.00060 29 2S 0.90904 0.45468 0.45436 0.00032 30 2PX 0.33350 0.23886 0.09464 0.14422 31 2PY 0.33350 0.23886 0.09464 0.14422 32 2PZ 0.26269 0.13170 0.13100 0.00070 33 3S 1.07914 0.55631 0.52283 0.03348 34 3PX 0.66642 0.45855 0.20787 0.25068 35 3PY 0.66642 0.45855 0.20787 0.25068 36 3PZ 0.57887 0.28946 0.28942 0.00004 37 4S 0.84659 0.41271 0.43389 -0.02118 38 4PX 0.45784 0.28118 0.17666 0.10452 39 4PY 0.45784 0.28118 0.17666 0.10452 40 4PZ 0.20805 0.10094 0.10711 -0.00617 41 5S -0.02672 -0.01417 -0.01255 -0.00162 42 5PX 0.02441 0.01283 0.01158 0.00125 43 5PY 0.02441 0.01283 0.01158 0.00125 44 5PZ 0.04042 0.01741 0.02301 -0.00560 45 6D 0 0.00265 0.00132 0.00133 -0.00001 46 6D+1 0.00095 0.00049 0.00046 0.00003 47 6D-1 0.00095 0.00049 0.00046 0.00003 48 6D+2 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.01505 0.00785 0.00720 0.00065 51 7D+1 0.01688 0.00808 0.00879 -0.00071 52 7D-1 0.01688 0.00808 0.00879 -0.00071 53 7D+2 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 O 7.727560 0.272440 2 O 0.272440 7.727560 Atomic-Atomic Spin Densities. 1 2 1 O 1.395691 -0.395691 2 O -0.395691 1.395691 Mulliken charges and spin densities: 1 2 1 O 0.000000 1.000000 2 O 0.000000 1.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O 0.000000 1.000000 2 O 0.000000 1.000000 Electronic spatial extent (au): = 43.7893 Charge= 0.0000 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= -10.1376 YY= -10.1376 ZZ= -10.5721 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1448 YY= 0.1448 ZZ= -0.2896 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= -7.5108 YYYY= -7.5108 ZZZZ= -29.2631 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.5036 XXZZ= -6.4321 YYZZ= -6.4321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.802877859562D+01 E-N=-4.117626599403D+02 KE= 1.499912639681D+02 Symmetry AG KE= 6.960503587930D+01 Symmetry B1G KE= 2.912988841786D-34 Symmetry B2G KE= 3.078860064984D+00 Symmetry B3G KE= 3.078860064984D+00 Symmetry AU KE= 6.695522150888D-34 Symmetry B1U KE= 6.507074015138D+01 Symmetry B2U KE= 4.578883903718D+00 Symmetry B3U KE= 4.578883903718D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.294623 29.111058 2 (SGU)--O -19.294441 29.109589 3 (SGG)--O -1.319247 3.002219 4 (SGU)--O -0.850563 3.478318 5 (PIU)--O -0.575796 2.403782 6 (PIU)--O -0.575796 2.403782 7 (SGG)--O -0.564768 2.749948 8 (PIG)--O -0.321690 3.078860 9 (PIG)--O -0.321690 3.078860 10 (SGG)--V 0.079117 0.585652 11 (SGU)--V 0.080510 0.955457 12 (PIU)--V 0.126682 0.476028 13 (PIU)--V 0.126682 0.476028 14 (SGG)--V 0.191019 0.397742 15 (PIG)--V 0.202329 0.511367 16 (PIG)--V 0.202329 0.511367 17 (SGU)--V 0.239613 3.717824 18 (SGU)--V 0.334057 0.605373 19 (SGU)--V 0.893677 2.491376 20 (PIU)--V 0.917737 2.604334 21 (PIU)--V 0.917737 2.604334 22 (SGG)--V 0.932102 2.073563 23 (PIG)--V 0.994670 2.495899 24 (PIG)--V 0.994670 2.495899 25 (SGG)--V 1.139007 3.895166 26 (DLTG)--V 1.199407 2.103947 27 (DLTG)--V 1.199429 2.103951 28 (PIU)--V 1.278394 2.440840 29 (PIU)--V 1.278394 2.440840 30 (SGU)--V 1.468288 4.315329 31 (DLTU)--V 1.593433 2.533669 32 (DLTU)--V 1.593466 2.533676 33 (SGG)--V 2.189081 4.173783 34 (PIG)--V 2.211266 3.186314 35 (PIG)--V 2.211266 3.186314 36 (SGU)--V 2.474492 4.147570 37 (PIU)--V 4.682880 11.588675 38 (PIU)--V 4.682880 11.588675 39 (SGG)--V 4.711163 11.924245 40 (PIG)--V 4.930737 11.804624 41 (PIG)--V 4.930737 11.804624 42 (SGU)--V 6.168523 12.775014 43 (DLTG)--V 6.479104 10.076938 44 (DLTG)--V 6.479127 10.076935 45 (DLTU)--V 6.605140 10.176791 46 (DLTU)--V 6.605168 10.176784 47 (PIU)--V 6.705742 10.265687 48 (PIU)--V 6.705742 10.265687 49 (PIG)--V 6.748552 10.318644 50 (PIG)--V 6.748552 10.318644 51 (SGG)--V 6.906278 10.466025 52 (SGU)--V 7.059052 10.861111 53 (SGG)--V 49.659853 123.817472 54 (SGU)--V 49.709156 123.670331 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--O -19.263975 29.158397 2 (SGU)--O -19.263652 29.158442 3 (SGG)--O -1.262024 2.903381 4 (SGU)--O -0.761485 3.324391 5 (SGG)--O -0.524592 2.680034 6 (PIU)--O -0.473440 2.175102 7 (PIU)--O -0.473440 2.175102 8 (PIG)--V -0.128795 2.748894 9 (PIG)--V -0.128795 2.748894 10 (SGG)--V 0.085451 0.604749 11 (SGU)--V 0.091014 0.737640 12 (PIU)--V 0.135442 0.509527 13 (PIU)--V 0.135442 0.509527 14 (SGG)--V 0.190561 0.398225 15 (PIG)--V 0.214702 0.637199 16 (PIG)--V 0.214702 0.637199 17 (SGU)--V 0.277638 3.874308 18 (SGU)--V 0.340830 0.661389 19 (SGU)--V 0.904978 2.545419 20 (SGG)--V 0.941987 2.071860 21 (PIU)--V 0.959432 2.697300 22 (PIU)--V 0.959432 2.697300 23 (PIG)--V 1.040777 2.638884 24 (PIG)--V 1.040777 2.638884 25 (SGG)--V 1.166394 3.964520 26 (DLTG)--V 1.242301 2.094815 27 (DLTG)--V 1.242318 2.094818 28 (PIU)--V 1.308832 2.466549 29 (PIU)--V 1.308832 2.466549 30 (SGU)--V 1.505217 4.383084 31 (DLTU)--V 1.654082 2.523194 32 (DLTU)--V 1.654107 2.523199 33 (SGG)--V 2.223065 4.208467 34 (PIG)--V 2.246219 3.182688 35 (PIG)--V 2.246219 3.182688 36 (SGU)--V 2.494126 4.162353 37 (SGG)--V 4.731192 11.946976 38 (PIU)--V 4.757723 11.658844 39 (PIU)--V 4.757723 11.658844 40 (PIG)--V 5.008286 11.862513 41 (PIG)--V 5.008286 11.862513 42 (SGU)--V 6.199779 12.780022 43 (DLTG)--V 6.594781 10.086070 44 (DLTG)--V 6.594802 10.086068 45 (DLTU)--V 6.720603 10.187265 46 (DLTU)--V 6.720627 10.187260 47 (PIU)--V 6.768208 10.272025 48 (PIU)--V 6.768208 10.272025 49 (PIG)--V 6.813149 10.325528 50 (PIG)--V 6.813149 10.325528 51 (SGG)--V 6.947464 10.467239 52 (SGU)--V 7.104668 10.854505 53 (SGG)--V 49.690175 123.793023 54 (SGU)--V 49.739524 123.645739 Total kinetic energy from orbitals= 1.499912639681D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.09366 -28.38895 -10.12988 -9.46953 2 O(17) 0.09366 -28.38895 -10.12988 -9.46953 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.262317 1.262317 -2.524634 2 Atom 1.262317 1.262317 -2.524634 -------------------------------------------------------- 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 -2.5246 182.681 65.185 60.936 0.0000 0.0000 1.0000 1 O(17) Bbb 1.2623 -91.340 -32.593 -30.468 0.0048 1.0000 0.0000 Bcc 1.2623 -91.340 -32.593 -30.468 1.0000 -0.0048 0.0000 Baa -2.5246 182.681 65.185 60.936 0.0000 0.0000 1.0000 2 O(17) Bbb 1.2623 -91.340 -32.593 -30.468 -0.0048 1.0000 0.0000 Bcc 1.2623 -91.340 -32.593 -30.468 1.0000 0.0048 0.0000 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324062/Gau-29607.EIn" output file "/scratch/webmo-13362/324062/Gau-29607.EOu" message file "/scratch/webmo-13362/324062/Gau-29607.EMs" fchk file "/scratch/webmo-13362/324062/Gau-29607.EFC" mat. el file "/scratch/webmo-13362/324062/Gau-29607.EUF" Writing Wrt12E file "/scratch/webmo-13362/324062/Gau-29607.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 Triplet 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) 1.80115 0.01334 3 O 1 s Ryd( 3s) 0.01503 -0.00088 4 O 1 s Ryd( 4s) 0.00028 0.00001 5 O 1 s Ryd( 5s) 0.00000 0.00000 6 O 1 px Val( 2p) 1.49416 0.49882 7 O 1 px Ryd( 3p) 0.00266 0.00190 8 O 1 px Ryd( 4p) 0.00001 0.00000 9 O 1 px Ryd( 5p) 0.00000 0.00000 10 O 1 py Val( 2p) 1.49416 0.49882 11 O 1 py Ryd( 3p) 0.00266 0.00190 12 O 1 py Ryd( 4p) 0.00001 0.00000 13 O 1 py Ryd( 5p) 0.00000 0.00000 14 O 1 pz Val( 2p) 1.17322 -0.01276 15 O 1 pz Ryd( 3p) 0.00479 0.00033 16 O 1 pz Ryd( 4p) 0.00002 0.00000 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) 0.00316 -0.00072 21 O 1 dxz Ryd( 4d) 0.00001 0.00000 22 O 1 dyz Ryd( 3d) 0.00316 -0.00072 23 O 1 dyz Ryd( 4d) 0.00001 0.00000 24 O 1 dx2y2 Ryd( 3d) 0.00000 0.00000 25 O 1 dx2y2 Ryd( 4d) 0.00000 0.00000 26 O 1 dz2 Ryd( 3d) 0.00549 -0.00004 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) 1.80115 0.01334 30 O 2 s Ryd( 3s) 0.01503 -0.00088 31 O 2 s Ryd( 4s) 0.00028 0.00001 32 O 2 s Ryd( 5s) 0.00000 0.00000 33 O 2 px Val( 2p) 1.49416 0.49882 34 O 2 px Ryd( 3p) 0.00266 0.00190 35 O 2 px Ryd( 4p) 0.00001 0.00000 36 O 2 px Ryd( 5p) 0.00000 0.00000 37 O 2 py Val( 2p) 1.49416 0.49882 38 O 2 py Ryd( 3p) 0.00266 0.00190 39 O 2 py Ryd( 4p) 0.00001 0.00000 40 O 2 py Ryd( 5p) 0.00000 0.00000 41 O 2 pz Val( 2p) 1.17322 -0.01276 42 O 2 pz Ryd( 3p) 0.00479 0.00033 43 O 2 pz Ryd( 4p) 0.00002 0.00000 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) 0.00316 -0.00072 48 O 2 dxz Ryd( 4d) 0.00001 0.00000 49 O 2 dyz Ryd( 3d) 0.00316 -0.00072 50 O 2 dyz Ryd( 4d) 0.00001 0.00000 51 O 2 dx2y2 Ryd( 3d) 0.00000 0.00000 52 O 2 dx2y2 Ryd( 4d) 0.00000 0.00000 53 O 2 dz2 Ryd( 3d) 0.00549 -0.00004 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 0.00000 2.00000 5.96269 0.03731 8.00000 1.00000 O 2 0.00000 2.00000 5.96269 0.03731 8.00000 1.00000 =============================================================================== * Total * 0.00000 3.99999 11.92539 0.07462 16.00000 2.00000 Natural Population --------------------------------------------------------- Core 3.99999 ( 99.9998% of 4) Valence 11.92539 ( 99.3782% of 12) Natural Minimal Basis 15.92538 ( 99.5336% of 16) Natural Rydberg Basis 0.07462 ( 0.4664% of 16) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.80)2p( 4.16)3s( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.80)2p( 4.16)3s( 0.02)3p( 0.01)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 -19.29421 2 O 1 s Val( 2s) 0.90725 -0.90466 3 O 1 s Ryd( 3s) 0.00708 0.69101 4 O 1 s Ryd( 4s) 0.00014 1.60666 5 O 1 s Ryd( 5s) 0.00000 48.43797 6 O 1 px Val( 2p) 0.99649 -0.44424 7 O 1 px Ryd( 3p) 0.00228 0.55447 8 O 1 px Ryd( 4p) 0.00000 1.98320 9 O 1 px Ryd( 5p) 0.00000 3.40271 10 O 1 py Val( 2p) 0.99649 -0.44424 11 O 1 py Ryd( 3p) 0.00228 0.55447 12 O 1 py Ryd( 4p) 0.00000 1.98320 13 O 1 py Ryd( 5p) 0.00000 3.40271 14 O 1 pz Val( 2p) 0.58023 -0.32184 15 O 1 pz Ryd( 3p) 0.00256 0.86296 16 O 1 pz Ryd( 4p) 0.00001 2.95747 17 O 1 pz Ryd( 5p) 0.00000 3.31018 18 O 1 dxy Ryd( 3d) 0.00000 1.57712 19 O 1 dxy Ryd( 4d) 0.00000 6.36147 20 O 1 dxz Ryd( 3d) 0.00122 1.87219 21 O 1 dxz Ryd( 4d) 0.00001 6.58244 22 O 1 dyz Ryd( 3d) 0.00122 1.87219 23 O 1 dyz Ryd( 4d) 0.00001 6.58244 24 O 1 dx2y2 Ryd( 4d) 0.00000 1.57710 25 O 1 dx2y2 Ryd( 3d) 0.00000 6.36144 26 O 1 dz2 Ryd( 3d) 0.00272 2.24839 27 O 1 dz2 Ryd( 4d) 0.00001 6.86176 28 O 2 s Cor( 1s) 1.00000 -19.29421 29 O 2 s Val( 2s) 0.90725 -0.90466 30 O 2 s Ryd( 3s) 0.00708 0.69101 31 O 2 s Ryd( 4s) 0.00014 1.60666 32 O 2 s Ryd( 5s) 0.00000 48.43797 33 O 2 px Val( 2p) 0.99649 -0.44424 34 O 2 px Ryd( 3p) 0.00228 0.55447 35 O 2 px Ryd( 4p) 0.00000 1.98320 36 O 2 px Ryd( 5p) 0.00000 3.40271 37 O 2 py Val( 2p) 0.99649 -0.44424 38 O 2 py Ryd( 3p) 0.00228 0.55447 39 O 2 py Ryd( 4p) 0.00000 1.98320 40 O 2 py Ryd( 5p) 0.00000 3.40271 41 O 2 pz Val( 2p) 0.58023 -0.32184 42 O 2 pz Ryd( 3p) 0.00256 0.86296 43 O 2 pz Ryd( 4p) 0.00001 2.95747 44 O 2 pz Ryd( 5p) 0.00000 3.31018 45 O 2 dxy Ryd( 3d) 0.00000 1.57712 46 O 2 dxy Ryd( 4d) 0.00000 6.36147 47 O 2 dxz Ryd( 3d) 0.00122 1.87219 48 O 2 dxz Ryd( 4d) 0.00001 6.58244 49 O 2 dyz Ryd( 3d) 0.00122 1.87219 50 O 2 dyz Ryd( 4d) 0.00001 6.58244 51 O 2 dx2y2 Ryd( 3d) 0.00000 1.57710 52 O 2 dx2y2 Ryd( 4d) 0.00000 6.36144 53 O 2 dz2 Ryd( 3d) 0.00272 2.24839 54 O 2 dz2 Ryd( 4d) 0.00001 6.86176 Population inversion found on atom O 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 -0.50000 1.00000 3.48045 0.01955 4.50000 O 2 -0.50000 1.00000 3.48045 0.01955 4.50000 ==================================================================== * Total * -1.00000 2.00000 6.96091 0.03909 9.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9998% of 2) Valence 6.96091 ( 99.4416% of 7) Natural Minimal Basis 8.96091 ( 99.5656% of 9) Natural Rydberg Basis 0.03909 ( 0.4344% of 9) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 0.91)2p( 2.57)3s( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2s( 0.91)2p( 2.57)3s( 0.01)3p( 0.01)3d( 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 8.98828 0.01172 2 1 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 6.98828 ( 99.833% of 7) ================== ============================= Total Lewis 8.98828 ( 99.870% of 9) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 9) Rydberg non-Lewis 0.01172 ( 0.130% of 9) ================== ============================= Total non-Lewis 0.01172 ( 0.130% 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. (0.99944) LP ( 1) O 1 s( 81.76%)p 0.22( 18.20%)d 0.00( 0.04%) 0.0000 0.9040 0.0186 0.0015 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4266 0.0046 -0.0004 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.0020 4. (0.99735) LP ( 2) O 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0156 0.0013 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0249 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99735) LP ( 3) O 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0156 0.0013 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0249 0.0015 0.0000 0.0000 0.0000 0.0000 6. (0.99944) LP ( 1) O 2 s( 81.76%)p 0.22( 18.20%)d 0.00( 0.04%) 0.0000 0.9040 0.0186 0.0015 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4266 -0.0046 0.0004 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.0020 7. (0.99735) LP ( 2) O 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0156 0.0013 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0249 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99735) LP ( 3) O 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0156 0.0013 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0249 -0.0015 0.0000 0.0000 0.0000 0.0000 9. (1.00000) BD ( 1) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 19.38%)p 4.14( 80.15%)d 0.02( 0.47%) 0.0000 0.4254 -0.1131 -0.0062 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8925 -0.0700 -0.0006 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0686 0.0008 ( 50.00%) 0.7071* O 2 s( 19.38%)p 4.14( 80.15%)d 0.02( 0.47%) 0.0000 0.4254 -0.1131 -0.0062 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8925 0.0700 0.0006 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0686 0.0008 ---------------- non-Lewis ---------------------------------------------------- 10. (0.00000) BD*( 1) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 19.38%)p 4.14( 80.15%)d 0.02( 0.47%) ( 50.00%) -0.7071* O 2 s( 19.38%)p 4.14( 80.15%)d 0.02( 0.47%) 11. (0.00265) RY ( 1) O 1 s( 0.00%)p 1.00( 77.07%)d 0.30( 22.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.8777 -0.0127 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4776 -0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.00265) RY ( 2) O 1 s( 0.00%)p 1.00( 77.07%)d 0.30( 22.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.8777 -0.0127 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4776 -0.0341 0.0000 0.0000 0.0000 0.0000 13. (0.00056) RY ( 3) O 1 s( 81.09%)p 0.22( 18.24%)d 0.01( 0.67%) 0.0000 0.0340 0.7701 -0.4655 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1071 0.3939 -0.1224 -0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0230 0.0784 14. (0.00000) RY ( 4) O 1 s( 38.52%)p 1.39( 53.41%)d 0.21( 8.07%) 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( 75.87%)p 0.31( 23.38%)d 0.01( 0.76%) 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( 22.36%)p 2.85( 63.76%)d 0.62( 13.89%) 21. (0.00000) RY (11) O 1 s( 12.72%)p 2.21( 28.14%)d 4.65( 59.14%) 22. (0.00000) RY (12) O 1 s( 44.26%)p 1.21( 53.71%)d 0.05( 2.04%) 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( 22.90%)d 3.37( 77.10%) 26. (0.00000) RY (16) O 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 27. (0.00000) RY (17) O 1 s( 0.00%)p 1.00( 22.90%)d 3.37( 77.10%) 28. (0.00000) RY (18) O 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 29. (0.00000) RY (19) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY (20) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY (21) O 1 s( 22.84%)p 2.49( 56.82%)d 0.89( 20.35%) 32. (0.00000) RY (22) O 1 s( 1.22%)p 3.45( 4.20%)d77.71( 94.58%) 33. (0.00265) RY ( 1) O 2 s( 0.00%)p 1.00( 77.07%)d 0.30( 22.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.8777 -0.0127 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4776 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00265) RY ( 2) O 2 s( 0.00%)p 1.00( 77.07%)d 0.30( 22.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.8777 -0.0127 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4776 0.0341 0.0000 0.0000 0.0000 0.0000 35. (0.00056) RY ( 3) O 2 s( 81.09%)p 0.22( 18.24%)d 0.01( 0.67%) 0.0000 0.0340 0.7701 -0.4655 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1071 -0.3939 0.1224 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0230 0.0784 36. (0.00000) RY ( 4) O 2 s( 33.20%)p 1.64( 54.33%)d 0.38( 12.47%) 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( 99.47%)p 0.00( 0.12%)d 0.00( 0.41%) 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( 44.87%)p 1.06( 47.37%)d 0.17( 7.76%) 43. (0.00000) RY (11) O 2 s( 12.72%)p 2.21( 28.14%)d 4.65( 59.14%) 44. (0.00000) RY (12) O 2 s( 4.57%)p20.47( 93.50%)d 0.42( 1.93%) 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( 22.90%)d 3.37( 77.10%) 48. (0.00000) RY (16) O 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 49. (0.00000) RY (17) O 2 s( 0.00%)p 1.00( 22.90%)d 3.37( 77.10%) 50. (0.00000) RY (18) O 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 51. (0.00000) RY (19) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY (20) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY (21) O 2 s( 22.84%)p 2.49( 56.82%)d 0.89( 20.35%) 54. (0.00000) RY (22) O 2 s( 0.11%)p28.77( 3.12%)d99.99( 96.77%) 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 -- -- 90.5 180.0 -- -- -- -- 5. LP ( 3) O 1 -- -- 90.5 90.0 -- -- -- -- 7. LP ( 2) O 2 -- -- 89.5 180.0 -- -- -- -- 8. LP ( 3) O 2 -- -- 89.5 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 0.54 1.54 0.036 4. LP ( 2) O 1 33. RY ( 1) O 2 2.15 1.28 0.066 5. LP ( 3) O 1 34. RY ( 2) O 2 2.15 1.28 0.066 6. LP ( 1) O 2 13. RY ( 3) O 1 0.54 1.54 0.036 7. LP ( 2) O 2 11. RY ( 1) O 1 2.15 1.28 0.066 8. LP ( 3) O 2 12. RY ( 2) O 1 2.15 1.28 0.066 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (O2) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 1.00000 -19.29421 2. CR ( 1) O 2 1.00000 -19.29421 3. LP ( 1) O 1 0.99944 -0.85063 35(v) 4. LP ( 2) O 1 0.99735 -0.44533 33(v) 5. LP ( 3) O 1 0.99735 -0.44533 34(v) 6. LP ( 1) O 2 0.99944 -0.85063 13(v) 7. LP ( 2) O 2 0.99735 -0.44533 11(v) 8. LP ( 3) O 2 0.99735 -0.44533 12(v) 9. BD ( 1) O 1- O 2 1.00000 -1.03213 ------ non-Lewis ---------------------------------- 10. BD*( 1) O 1- O 2 0.00000 0.32427 11. RY ( 1) O 1 0.00265 0.83818 12. RY ( 2) O 1 0.00265 0.83818 13. RY ( 3) O 1 0.00056 0.68548 14. RY ( 4) O 1 0.00000 3.87858 15. RY ( 5) O 1 0.00000 1.97025 16. RY ( 6) O 1 0.00000 3.40251 17. RY ( 7) O 1 0.00000 22.21414 18. RY ( 8) O 1 0.00000 1.97025 19. RY ( 9) O 1 0.00000 3.40251 20. RY (10) O 1 0.00000 8.49381 21. RY (11) O 1 0.00000 1.79991 22. RY (12) O 1 0.00000 20.08086 23. RY (13) O 1 0.00000 1.57712 24. RY (14) O 1 0.00000 6.36147 25. RY (15) O 1 0.00000 1.63537 26. RY (16) O 1 0.00000 6.54977 27. RY (17) O 1 0.00000 1.63537 28. RY (18) O 1 0.00000 6.54977 29. RY (19) O 1 0.00000 1.57710 30. RY (20) O 1 0.00000 6.36144 31. RY (21) O 1 0.00000 3.46598 32. RY (22) O 1 0.00000 6.33569 33. RY ( 1) O 2 0.00265 0.83818 34. RY ( 2) O 2 0.00265 0.83818 35. RY ( 3) O 2 0.00056 0.68548 36. RY ( 4) O 2 0.00000 3.01770 37. RY ( 5) O 2 0.00000 1.97025 38. RY ( 6) O 2 0.00000 3.40251 39. RY ( 7) O 2 0.00000 48.32486 40. RY ( 8) O 2 0.00000 1.97025 41. RY ( 9) O 2 0.00000 3.40251 42. RY (10) O 2 0.00000 1.70231 43. RY (11) O 2 0.00000 1.79991 44. RY (12) O 2 0.00000 1.43104 45. RY (13) O 2 0.00000 1.57712 46. RY (14) O 2 0.00000 6.36147 47. RY (15) O 2 0.00000 1.63537 48. RY (16) O 2 0.00000 6.54977 49. RY (17) O 2 0.00000 1.63537 50. RY (18) O 2 0.00000 6.54977 51. RY (19) O 2 0.00000 1.57710 52. RY (20) O 2 0.00000 6.36144 53. RY (21) O 2 0.00000 3.46598 54. RY (22) O 2 0.00000 6.52716 ------------------------------- Total Lewis 8.98828 ( 99.8698%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01172 ( 0.1302%) ------------------------------- 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*=0.01172, 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 0.01172 0.00103 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 -19.26335 2 O 1 s Val( 2s) 0.89390 -0.81441 3 O 1 s Ryd( 3s) 0.00796 0.71606 4 O 1 s Ryd( 4s) 0.00013 1.61920 5 O 1 s Ryd( 5s) 0.00000 48.46742 6 O 1 px Val( 2p) 0.49767 -0.28966 7 O 1 px Ryd( 3p) 0.00038 0.59761 8 O 1 px Ryd( 4p) 0.00001 2.02790 9 O 1 px Ryd( 5p) 0.00000 3.44050 10 O 1 py Val( 2p) 0.49767 -0.28966 11 O 1 py Ryd( 3p) 0.00038 0.59761 12 O 1 py Ryd( 4p) 0.00001 2.02790 13 O 1 py Ryd( 5p) 0.00000 3.44050 14 O 1 pz Val( 2p) 0.59299 -0.29366 15 O 1 pz Ryd( 3p) 0.00223 0.87079 16 O 1 pz Ryd( 4p) 0.00001 2.97417 17 O 1 pz Ryd( 5p) 0.00000 3.32011 18 O 1 dxy Ryd( 3d) 0.00000 1.64360 19 O 1 dxy Ryd( 4d) 0.00000 6.46233 20 O 1 dxz Ryd( 3d) 0.00194 1.91048 21 O 1 dxz Ryd( 4d) 0.00000 6.63843 22 O 1 dyz Ryd( 3d) 0.00194 1.91048 23 O 1 dyz Ryd( 4d) 0.00000 6.63843 24 O 1 dx2y2 Ryd( 3d) 0.00000 1.64358 25 O 1 dx2y2 Ryd( 4d) 0.00000 6.46230 26 O 1 dz2 Ryd( 3d) 0.00276 2.27983 27 O 1 dz2 Ryd( 4d) 0.00000 6.90299 28 O 2 s Cor( 1s) 1.00000 -19.26335 29 O 2 s Val( 2s) 0.89390 -0.81441 30 O 2 s Ryd( 3s) 0.00796 0.71606 31 O 2 s Ryd( 4s) 0.00013 1.61920 32 O 2 s Ryd( 5s) 0.00000 48.46742 33 O 2 px Val( 2p) 0.49767 -0.28966 34 O 2 px Ryd( 3p) 0.00038 0.59761 35 O 2 px Ryd( 4p) 0.00001 2.02790 36 O 2 px Ryd( 5p) 0.00000 3.44050 37 O 2 py Val( 2p) 0.49767 -0.28966 38 O 2 py Ryd( 3p) 0.00038 0.59761 39 O 2 py Ryd( 4p) 0.00001 2.02790 40 O 2 py Ryd( 5p) 0.00000 3.44050 41 O 2 pz Val( 2p) 0.59299 -0.29366 42 O 2 pz Ryd( 3p) 0.00223 0.87079 43 O 2 pz Ryd( 4p) 0.00001 2.97417 44 O 2 pz Ryd( 5p) 0.00000 3.32011 45 O 2 dxy Ryd( 3d) 0.00000 1.64360 46 O 2 dxy Ryd( 4d) 0.00000 6.46233 47 O 2 dxz Ryd( 3d) 0.00194 1.91048 48 O 2 dxz Ryd( 4d) 0.00000 6.63843 49 O 2 dyz Ryd( 3d) 0.00194 1.91048 50 O 2 dyz Ryd( 4d) 0.00000 6.63843 51 O 2 dx2y2 Ryd( 3d) 0.00000 1.64358 52 O 2 dx2y2 Ryd( 4d) 0.00000 6.46230 53 O 2 dz2 Ryd( 3d) 0.00276 2.27983 54 O 2 dz2 Ryd( 4d) 0.00000 6.90299 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 0.50000 1.00000 2.48224 0.01776 3.50000 O 2 0.50000 1.00000 2.48224 0.01776 3.50000 ==================================================================== * Total * 1.00000 2.00000 4.96448 0.03553 7.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9998% of 2) Valence 4.96448 ( 99.2895% of 5) Natural Minimal Basis 6.96447 ( 99.4924% of 7) Natural Rydberg Basis 0.03553 ( 0.5076% of 7) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 0.89)2p( 1.59)3s( 0.01)3d( 0.01) O 2 [core]2s( 0.89)2p( 1.59)3s( 0.01)3d( 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 6.99805 0.00195 2 3 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 4.99805 ( 99.961% of 5) ================== ============================= Total Lewis 6.99805 ( 99.972% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00195 ( 0.028% of 7) ================== ============================= Total non-Lewis 0.00195 ( 0.028% of 7) ------------------------------------------------------- (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. (0.99903) LP ( 1) O 1 s( 79.28%)p 0.26( 20.71%)d 0.00( 0.01%) 0.0000 0.8897 0.0360 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4550 -0.0061 0.0001 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.0008 4. (0.99903) LP ( 1) O 2 s( 79.28%)p 0.26( 20.71%)d 0.00( 0.01%) 0.0000 0.8897 0.0360 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4550 0.0061 -0.0001 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.0008 5. (1.00000) BD ( 1) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0275 -0.0036 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0623 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0275 -0.0036 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0623 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) BD ( 2) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0275 -0.0036 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0623 0.0024 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0275 -0.0036 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0623 -0.0024 0.0000 0.0000 0.0000 0.0000 7. (1.00000) BD ( 3) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 21.83%)p 3.56( 77.64%)d 0.02( 0.54%) 0.0000 0.4542 -0.1095 -0.0018 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8788 -0.0639 -0.0017 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0733 0.0021 ( 50.00%) 0.7071* O 2 s( 21.83%)p 3.56( 77.64%)d 0.02( 0.54%) 0.0000 0.4542 -0.1095 -0.0018 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8788 0.0639 0.0017 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0733 0.0021 ---------------- non-Lewis ---------------------------------------------------- 8. (0.00000) BD*( 1) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 9. (0.00000) BD*( 2) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 10. (0.00000) BD*( 3) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 21.83%)p 3.56( 77.64%)d 0.02( 0.54%) ( 50.00%) -0.7071* O 2 s( 21.83%)p 3.56( 77.64%)d 0.02( 0.54%) 11. (0.00098) RY ( 1) O 1 s( 81.78%)p 0.22( 18.15%)d 0.00( 0.07%) 0.0000 0.0282 0.8258 -0.3676 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1145 0.3951 -0.1079 0.0243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0184 0.0199 12. (0.00000) RY ( 2) O 1 s( 11.84%)p 5.61( 66.47%)d 1.83( 21.68%) 13. (0.00000) RY ( 3) O 1 s( 13.02%)p 5.27( 68.63%)d 1.41( 18.35%) 14. (0.00000) RY ( 4) O 1 s( 76.31%)p 0.30( 22.73%)d 0.01( 0.96%) 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY (11) O 1 s( 41.26%)p 1.39( 57.38%)d 0.03( 1.36%) 22. (0.00000) RY (12) O 1 s( 59.68%)p 0.40( 23.83%)d 0.28( 16.49%) 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( 0.39%)d99.99( 99.61%) 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( 0.39%)d99.99( 99.61%) 28. (0.00000) RY (18) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY (19) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY (20) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY (21) O 1 s( 8.00%)p 3.44( 27.49%)d 8.06( 64.51%) 32. (0.00000) RY (22) O 1 s( 7.01%)p 2.42( 16.97%)d10.85( 76.02%) 33. (0.00098) RY ( 1) O 2 s( 81.78%)p 0.22( 18.15%)d 0.00( 0.07%) 0.0000 0.0282 0.8258 -0.3676 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1145 -0.3951 0.1079 -0.0243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0184 0.0199 34. (0.00000) RY ( 2) O 2 s( 11.84%)p 5.61( 66.47%)d 1.83( 21.68%) 35. (0.00000) RY ( 3) O 2 s( 32.54%)p 1.83( 59.43%)d 0.25( 8.03%) 36. (0.00000) RY ( 4) O 2 s( 97.08%)p 0.02( 2.27%)d 0.01( 0.65%) 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 43. (0.00000) RY (11) O 2 s( 13.09%)p 5.06( 66.21%)d 1.58( 20.70%) 44. (0.00000) RY (12) O 2 s( 48.49%)p 0.76( 36.74%)d 0.30( 14.77%) 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( 0.39%)d99.99( 99.61%) 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( 0.39%)d99.99( 99.61%) 50. (0.00000) RY (18) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY (19) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY (20) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY (21) O 2 s( 8.00%)p 3.44( 27.49%)d 8.06( 64.51%) 54. (0.00000) RY (22) O 2 s( 6.07%)p 4.10( 24.89%)d11.37( 69.04%) 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 =============================================================================== 5. BD ( 1) O 1- O 2 180.0 0.0 91.6 180.0 88.4 88.4 180.0 88.4 6. BD ( 2) O 1- O 2 180.0 0.0 91.6 90.0 88.4 88.4 90.0 88.4 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 33. RY ( 1) O 2 0.86 1.41 0.044 4. LP ( 1) O 2 11. RY ( 1) O 1 0.86 1.41 0.044 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (O2) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 1.00000 -19.26335 2. CR ( 1) O 2 1.00000 -19.26335 3. LP ( 1) O 1 0.99903 -0.76017 33(v) 4. LP ( 1) O 2 0.99903 -0.76017 11(v) 5. BD ( 1) O 1- O 2 1.00000 -0.47344 6. BD ( 2) O 1- O 2 1.00000 -0.47344 7. BD ( 3) O 1- O 2 1.00000 -1.02584 ------ non-Lewis ---------------------------------- 8. BD*( 1) O 1- O 2 0.00000 -0.10888 9. BD*( 2) O 1- O 2 0.00000 -0.10888 10. BD*( 3) O 1- O 2 0.00000 0.37533 11. RY ( 1) O 1 0.00098 0.64593 12. RY ( 2) O 1 0.00000 4.22372 13. RY ( 3) O 1 0.00000 4.05602 14. RY ( 4) O 1 0.00000 37.13196 15. RY ( 5) O 1 0.00000 0.60037 16. RY ( 6) O 1 0.00000 2.02777 17. RY ( 7) O 1 0.00000 3.44051 18. RY ( 8) O 1 0.00000 0.60037 19. RY ( 9) O 1 0.00000 2.02777 20. RY (10) O 1 0.00000 3.44051 21. RY (11) O 1 0.00000 9.83591 22. RY (12) O 1 0.00000 2.00104 23. RY (13) O 1 0.00000 1.64360 24. RY (14) O 1 0.00000 6.46233 25. RY (15) O 1 0.00000 1.90920 26. RY (16) O 1 0.00000 6.63858 27. RY (17) O 1 0.00000 1.90920 28. RY (18) O 1 0.00000 6.63858 29. RY (19) O 1 0.00000 1.64358 30. RY (20) O 1 0.00000 6.46230 31. RY (21) O 1 0.00000 2.77212 32. RY (22) O 1 0.00000 6.46124 33. RY ( 1) O 2 0.00098 0.64593 34. RY ( 2) O 2 0.00000 4.22372 35. RY ( 3) O 2 0.00000 3.60203 36. RY ( 4) O 2 0.00000 44.26532 37. RY ( 5) O 2 0.00000 0.60037 38. RY ( 6) O 2 0.00000 2.02777 39. RY ( 7) O 2 0.00000 3.44051 40. RY ( 8) O 2 0.00000 0.60037 41. RY ( 9) O 2 0.00000 2.02777 42. RY (10) O 2 0.00000 3.44051 43. RY (11) O 2 0.00000 4.40298 44. RY (12) O 2 0.00000 2.63563 45. RY (13) O 2 0.00000 1.64360 46. RY (14) O 2 0.00000 6.46233 47. RY (15) O 2 0.00000 1.90920 48. RY (16) O 2 0.00000 6.63858 49. RY (17) O 2 0.00000 1.90920 50. RY (18) O 2 0.00000 6.63858 51. RY (19) O 2 0.00000 1.64358 52. RY (20) O 2 0.00000 6.46230 53. RY (21) O 2 0.00000 2.77212 54. RY (22) O 2 0.00000 4.58020 ------------------------------- Total Lewis 6.99805 ( 99.9721%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00195 ( 0.0279%) ------------------------------- Total unit 1 7.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE ALPHA LONE 1 3 2 3 END BOND S 1 2 END END BETA LONE 1 1 2 1 END BOND T 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*=0.00195, 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 0.00195 0.00027 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. O 1 3 2. O 3 1 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 0.5000 1.5000 c --- 1.5000 i --- 0.0000 2. O t 1.5000 0.5000 c 1.5000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 1.5000 1.5000 0.0000 2. O 1.5000 1.5000 0.0000 Natural Bond Order (total): Atom 1 2 ---- ------ ------ 1. O 2.0000 2.0000 2. O 2.0000 2.0000 Natural Atomic Valencies (total): Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 2.0000 2.0000 0.0000 2. O 2.0000 2.0000 0.0000 $NRTSTRB STR ! Wgt =100.00% LONE 1 1 2 1 END BOND T 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-13362/324062/Gau-29607.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title O2 Triplet NAtoms= 2 NBasis= 54 NBsUse= 54 ICharg= 0 Multip= 3 NE= 16 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= -150.374659451 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\UB3LYP\6-311+G(2d,p)\O2(3)\ZDANOVSKAIA\19-Jan- 2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Con nectivity\\O2 Triplet\\0,3\O\O,1,1.208306\\Version=EM64L-G09RevD.01\St ate=3-SGG\HF=-150.3746595\S2=2.009194\S2-1=0.\S2A=2.000044\RMSD=4.303e -09\Dipole=0.,0.,0.\Quadrupole=0.1076707,0.1076707,-0.2153414,0.,0.,0. \PG=D*H [C*(O1.O1)]\\@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 19 11:50:04 2019.