Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324063/Gau-29659.inp" -scrdir="/scratch/webmo-13362/324063/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29660. 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 Singlet ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O O 1 B1 Variables: B1 1.208 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 1.208002 --------------------------------------------------------------------- Stoichiometry O2 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 0.604001 2 8 0 0.000000 0.000000 -0.604001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.3041939 43.3041939 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 8 alpha electrons 8 beta electrons nuclear repulsion energy 28.0358321839 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: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (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) Keep R1 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(RB3LYP) = -150.313161456 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (?A) (PIU) (PIG) (PIG) (?A) (?A) (?A) (PIU) (PIU) (?B) (?B) (?B) (SGG) (PIG) (PIG) (SGU) (PIU) (SGG) (PIU) (PIG) (PIG) (SGU) (?C) (?C) (?D) (?D) (PIU) (PIU) (PIG) (PIG) (?C) (?D) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.29100 -19.29075 -1.29817 -0.81199 -0.55070 Alpha occ. eigenvalues -- -0.53399 -0.52696 -0.26590 Alpha virt. eigenvalues -- -0.19470 0.08083 0.08459 0.12626 0.13301 Alpha virt. eigenvalues -- 0.19003 0.20612 0.20644 0.25247 0.33620 Alpha virt. eigenvalues -- 0.89655 0.92549 0.93385 0.94320 1.00746 Alpha virt. eigenvalues -- 1.01966 1.14573 1.21559 1.21998 1.27481 Alpha virt. eigenvalues -- 1.30320 1.48142 1.61850 1.62112 2.20126 Alpha virt. eigenvalues -- 2.21161 2.23843 2.48053 4.70065 4.71412 Alpha virt. eigenvalues -- 4.72485 4.94882 4.97521 6.17729 6.52604 Alpha virt. eigenvalues -- 6.52977 6.65208 6.65581 6.71573 6.74289 Alpha virt. eigenvalues -- 6.76099 6.78582 6.91871 7.07527 49.66371 Alpha virt. eigenvalues -- 49.71334 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.29100 -19.29075 -1.29817 -0.81199 -0.55070 1 1 O 1S 0.38984 0.38984 -0.08495 -0.09170 -0.03191 2 2S 0.33229 0.33226 -0.13587 -0.14844 -0.05184 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 -0.00118 -0.00090 -0.08247 0.06484 0.21533 6 3S 0.00903 0.00910 0.39932 0.45353 0.15402 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 0.00002 -0.00015 -0.12771 0.08420 0.31648 10 4S -0.00395 -0.00806 0.22102 0.44199 0.21059 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 0.00039 0.00212 -0.04057 0.02126 0.19910 14 5S 0.00117 0.01713 -0.01010 -0.13330 0.04161 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 -0.00046 -0.00539 0.00961 0.05160 0.00291 18 6D 0 0.00028 0.00012 0.01005 -0.00413 -0.00974 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 -0.00004 -0.00004 -0.00090 -0.00106 -0.00050 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00069 0.00011 0.02084 -0.00359 -0.02157 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 0.00003 0.00005 -0.00456 -0.00432 -0.00172 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.38984 -0.38984 -0.08495 0.09170 -0.03191 29 2S 0.33229 -0.33226 -0.13587 0.14844 -0.05184 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 0.00118 -0.00090 0.08247 0.06484 -0.21533 33 3S 0.00903 -0.00910 0.39932 -0.45353 0.15402 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 -0.00002 -0.00015 0.12771 0.08420 -0.31648 37 4S -0.00395 0.00806 0.22102 -0.44199 0.21059 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 -0.00039 0.00212 0.04057 0.02126 -0.19910 41 5S 0.00117 -0.01713 -0.01010 0.13330 0.04161 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 0.00046 -0.00539 -0.00961 0.05160 -0.00291 45 6D 0 0.00028 -0.00012 0.01005 0.00413 -0.00974 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 -0.00004 0.00004 -0.00090 0.00106 -0.00050 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00069 -0.00011 0.02084 0.00359 -0.02157 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 0.00003 -0.00005 -0.00456 0.00432 -0.00172 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)--V (SGG)--V Eigenvalues -- -0.53399 -0.52696 -0.26590 -0.19470 0.08083 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.02736 2 2S 0.00000 0.00000 0.00000 0.00000 0.04430 3 2PX 0.00000 0.21582 0.24912 0.00000 0.00000 4 2PY 0.21013 0.00000 0.00000 0.24189 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04986 6 3S 0.00000 0.00000 0.00000 0.00000 -0.12572 7 3PX 0.00000 0.31605 0.35895 0.00000 0.00000 8 3PY 0.31394 0.00000 0.00000 0.35564 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04509 10 4S 0.00000 0.00000 0.00000 0.00000 -0.63544 11 4PX 0.00000 0.23187 0.35276 0.00000 0.00000 12 4PY 0.23683 0.00000 0.00000 0.36180 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.17135 14 5S 0.00000 0.00000 0.00000 0.00000 0.93521 15 5PX 0.00000 0.01673 0.10288 0.00000 0.00000 16 5PY 0.01550 0.00000 0.00000 0.12322 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.29668 18 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00310 19 6D+1 0.00000 -0.00837 0.00177 0.00000 0.00000 20 6D-1 -0.00846 0.00000 0.00000 0.00235 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00073 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00084 24 7D+1 0.00000 -0.02951 0.00865 0.00000 0.00000 25 7D-1 -0.03466 0.00000 0.00000 0.00781 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00145 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 0.02736 29 2S 0.00000 0.00000 0.00000 0.00000 0.04430 30 2PX 0.00000 0.21582 -0.24912 0.00000 0.00000 31 2PY 0.21013 0.00000 0.00000 -0.24189 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.04986 33 3S 0.00000 0.00000 0.00000 0.00000 -0.12572 34 3PX 0.00000 0.31605 -0.35895 0.00000 0.00000 35 3PY 0.31394 0.00000 0.00000 -0.35564 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.04509 37 4S 0.00000 0.00000 0.00000 0.00000 -0.63544 38 4PX 0.00000 0.23187 -0.35276 0.00000 0.00000 39 4PY 0.23683 0.00000 0.00000 -0.36180 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.17135 41 5S 0.00000 0.00000 0.00000 0.00000 0.93521 42 5PX 0.00000 0.01673 -0.10288 0.00000 0.00000 43 5PY 0.01550 0.00000 0.00000 -0.12322 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 -0.29668 45 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00310 46 6D+1 0.00000 0.00837 0.00177 0.00000 0.00000 47 6D-1 0.00846 0.00000 0.00000 0.00235 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00073 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00084 51 7D+1 0.00000 0.02951 0.00865 0.00000 0.00000 52 7D-1 0.03466 0.00000 0.00000 0.00781 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00145 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.08459 0.12626 0.13301 0.19003 0.20612 1 1 O 1S -0.03412 0.00000 0.00000 -0.00852 0.00000 2 2S -0.05728 0.00000 0.00000 -0.01309 0.00000 3 2PX 0.00000 0.00000 -0.08290 0.00000 -0.08326 4 2PY 0.00000 -0.08272 0.00000 0.00000 0.00000 5 2PZ -0.06587 0.00000 0.00000 -0.03729 0.00000 6 3S 0.21780 0.00000 0.00000 0.02269 0.00000 7 3PX 0.00000 0.00000 -0.08463 0.00000 -0.08369 8 3PY 0.00000 -0.08934 0.00000 0.00000 0.00000 9 3PZ -0.10055 0.00000 0.00000 -0.02811 0.00000 10 4S 0.12588 0.00000 0.00000 0.37605 0.00000 11 4PX 0.00000 0.00000 -0.28833 0.00000 -0.36537 12 4PY 0.00000 -0.28305 0.00000 0.00000 0.00000 13 4PZ 0.10730 0.00000 0.00000 -0.14992 0.00000 14 5S 4.67152 0.00000 0.00000 -0.02465 0.00000 15 5PX 0.00000 0.00000 0.67108 0.00000 1.84472 16 5PY 0.00000 0.66849 0.00000 0.00000 0.00000 17 5PZ -2.31923 0.00000 0.00000 1.31051 0.00000 18 6D 0 -0.00270 0.00000 0.00000 0.00744 0.00000 19 6D+1 0.00000 0.00000 0.00382 0.00000 0.00003 20 6D-1 0.00000 0.00392 0.00000 0.00000 0.00000 21 6D+2 -0.00063 0.00000 0.00000 -0.00034 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.05544 0.00000 0.00000 0.02654 0.00000 24 7D+1 0.00000 0.00000 0.01201 0.00000 0.02136 25 7D-1 0.00000 0.01366 0.00000 0.00000 0.00000 26 7D+2 -0.00141 0.00000 0.00000 0.00314 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.03412 0.00000 0.00000 -0.00852 0.00000 29 2S 0.05728 0.00000 0.00000 -0.01309 0.00000 30 2PX 0.00000 0.00000 -0.08290 0.00000 0.08326 31 2PY 0.00000 -0.08272 0.00000 0.00000 0.00000 32 2PZ -0.06587 0.00000 0.00000 0.03729 0.00000 33 3S -0.21780 0.00000 0.00000 0.02269 0.00000 34 3PX 0.00000 0.00000 -0.08463 0.00000 0.08369 35 3PY 0.00000 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0.00000 0.00000 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 41 42 43 44 45 41 5S 0.03979 42 5PX 0.00000 0.02173 43 5PY 0.00000 0.00000 0.00048 44 5PZ 0.00000 0.00000 0.00000 0.00559 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00043 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 0.00040 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 0.00015 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 0.00183 51 7D+1 0.00024 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00027 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 0.00189 52 7D-1 0.00000 0.00240 53 7D+2 0.00000 0.00000 0.00008 54 7D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 O 1S 1.08425 2 2S 0.90901 3 2PX 0.46276 4 2PY 0.19852 5 2PZ 0.26346 6 3S 1.08361 7 3PX 0.88788 8 3PY 0.43478 9 3PZ 0.57965 10 4S 0.84479 11 4PX 0.58993 12 4PY 0.33506 13 4PZ 0.20542 14 5S -0.02751 15 5PX 0.04043 16 5PY 0.01413 17 5PZ 0.03952 18 6D 0 0.00263 19 6D+1 0.00099 20 6D-1 0.00092 21 6D+2 0.00001 22 6D-2 0.00000 23 7D 0 0.01507 24 7D+1 0.01800 25 7D-1 0.01659 26 7D+2 0.00010 27 7D-2 0.00000 28 2 O 1S 1.08425 29 2S 0.90901 30 2PX 0.46276 31 2PY 0.19852 32 2PZ 0.26346 33 3S 1.08361 34 3PX 0.88788 35 3PY 0.43478 36 3PZ 0.57965 37 4S 0.84479 38 4PX 0.58993 39 4PY 0.33506 40 4PZ 0.20542 41 5S -0.02751 42 5PX 0.04043 43 5PY 0.01413 44 5PZ 0.03952 45 6D 0 0.00263 46 6D+1 0.00099 47 6D-1 0.00092 48 6D+2 0.00001 49 6D-2 0.00000 50 7D 0 0.01507 51 7D+1 0.01800 52 7D-1 0.01659 53 7D+2 0.00010 54 7D-2 0.00000 Condensed to atoms (all electrons): 1 2 1 O 7.781492 0.218508 2 O 0.218508 7.781492 Mulliken charges: 1 1 O 0.000000 2 O 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Electronic spatial extent (au): = 43.9852 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= -11.1753 YY= -9.2505 ZZ= -10.6992 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8003 YY= 1.1245 ZZ= -0.3242 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.9122 YYYY= -6.4803 ZZZZ= -29.6705 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.5654 XXZZ= -7.4783 YYZZ= -5.7499 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.803583218385D+01 E-N=-4.115982458164D+02 KE= 1.499192591395D+02 Symmetry AG KE= 6.963781654659D+01 Symmetry B1G KE= 3.063671089646D-34 Symmetry B2G KE= 5.980605953515D+00 Symmetry B3G KE= 1.508001582679D-32 Symmetry AU KE= 6.850600609715D-34 Symmetry B1U KE= 6.509494572030D+01 Symmetry B2U KE= 4.544529036865D+00 Symmetry B3U KE= 4.661361882205D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.291002 29.135616 2 (SGU)--O -19.290745 29.134948 3 (SGG)--O -1.298167 2.957001 4 (SGU)--O -0.811994 3.412525 5 (SGG)--O -0.550700 2.726291 6 (PIU)--O -0.533988 2.272265 7 (PIU)--O -0.526963 2.330681 8 (PIG)--O -0.265902 2.990303 9 (PIG)--V -0.194698 2.894968 10 (SGG)--V 0.080826 0.593667 11 (SGU)--V 0.084586 0.859125 12 (PIU)--V 0.126265 0.493001 13 (PIU)--V 0.133011 0.486897 14 (SGG)--V 0.190031 0.398052 15 (PIG)--V 0.206123 0.542234 16 (PIG)--V 0.206443 0.572741 17 (SGU)--V 0.252470 3.809943 18 (SGU)--V 0.336200 0.620828 19 (SGU)--V 0.896547 2.506755 20 (PIU)--V 0.925489 2.654821 21 V 0.933846 2.066248 22 (PIU)--V 0.943195 2.639207 23 (PIG)--V 1.007463 2.575066 24 (PIG)--V 1.019663 2.543005 25 V 1.145728 3.869089 26 V 1.215588 2.099816 27 V 1.219978 2.157548 28 (PIU)--V 1.274814 2.454244 29 (PIU)--V 1.303198 2.451106 30 V 1.481420 4.332764 31 V 1.618501 2.529156 32 V 1.621124 2.538345 33 (SGG)--V 2.201262 4.190873 34 (PIG)--V 2.211615 3.184922 35 (PIG)--V 2.238433 3.185171 36 (SGU)--V 2.480528 4.153125 37 (PIU)--V 4.700652 11.636475 38 (SGG)--V 4.714123 11.932362 39 (PIU)--V 4.724851 11.603553 40 (PIG)--V 4.948817 11.847036 41 (PIG)--V 4.975213 11.813942 42 (SGU)--V 6.177292 12.773536 43 V 6.526043 10.081065 44 V 6.529769 10.081752 45 V 6.652084 10.181443 46 V 6.655813 10.182960 47 (PIU)--V 6.715728 10.268609 48 (PIU)--V 6.742892 10.267971 49 (PIG)--V 6.760986 10.321684 50 (PIG)--V 6.785823 10.321762 51 V 6.918713 10.464409 52 V 7.075273 10.858552 53 (SGG)--V 49.663709 123.804804 54 (SGU)--V 49.713345 123.657396 Total kinetic energy from orbitals= 1.499192591395D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324063/Gau-29660.EIn" output file "/scratch/webmo-13362/324063/Gau-29660.EOu" message file "/scratch/webmo-13362/324063/Gau-29660.EMs" fchk file "/scratch/webmo-13362/324063/Gau-29660.EFC" mat. el file "/scratch/webmo-13362/324063/Gau-29660.EUF" Writing Wrt12E file "/scratch/webmo-13362/324063/Gau-29660.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 ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA 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 ALPHA FOCK MATRIX from file 10536 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 Singlet NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -19.29040 2 O 1 s Val( 2s) 1.80246 -0.86653 3 O 1 s Ryd( 3s) 0.01471 0.70654 4 O 1 s Ryd( 4s) 0.00024 1.84373 5 O 1 s Ryd( 5s) 0.00000 47.65399 6 O 1 px Val( 2p) 1.98998 -0.39083 7 O 1 px Ryd( 3p) 0.00730 0.58312 8 O 1 px Ryd( 5p) 0.00000 0.83954 9 O 1 px Ryd( 4p) 0.00001 4.59086 10 O 1 py Val( 2p) 0.99628 -0.35688 11 O 1 py Ryd( 3p) 0.00002 0.57274 12 O 1 py Ryd( 4p) 0.00001 0.83113 13 O 1 py Ryd( 5p) 0.00000 4.56513 14 O 1 pz Val( 2p) 1.17149 -0.31446 15 O 1 pz Ryd( 3p) 0.00542 1.02359 16 O 1 pz Ryd( 4p) 0.00003 2.12418 17 O 1 pz Ryd( 5p) 0.00002 4.54529 18 O 1 dxy Ryd( 3d) 0.00000 1.60178 19 O 1 dxy Ryd( 4d) 0.00000 6.40433 20 O 1 dxz Ryd( 3d) 0.00270 1.89915 21 O 1 dxz Ryd( 4d) 0.00001 6.61793 22 O 1 dyz Ryd( 3d) 0.00368 1.87115 23 O 1 dyz Ryd( 4d) 0.00000 6.59152 24 O 1 dx2y2 Ryd( 3d) 0.00011 1.60358 25 O 1 dx2y2 Ryd( 4d) 0.00000 6.40798 26 O 1 dz2 Ryd( 3d) 0.00551 2.25413 27 O 1 dz2 Ryd( 4d) 0.00001 6.87337 28 O 2 s Cor( 1s) 2.00000 -19.29040 29 O 2 s Val( 2s) 1.80246 -0.86653 30 O 2 s Ryd( 3s) 0.01471 0.70654 31 O 2 s Ryd( 4s) 0.00024 1.84373 32 O 2 s Ryd( 5s) 0.00000 47.65399 33 O 2 px Val( 2p) 1.98998 -0.39083 34 O 2 px Ryd( 3p) 0.00730 0.58312 35 O 2 px Ryd( 5p) 0.00000 0.83954 36 O 2 px Ryd( 4p) 0.00001 4.59086 37 O 2 py Val( 2p) 0.99628 -0.35688 38 O 2 py Ryd( 3p) 0.00002 0.57274 39 O 2 py Ryd( 4p) 0.00001 0.83113 40 O 2 py Ryd( 5p) 0.00000 4.56513 41 O 2 pz Val( 2p) 1.17149 -0.31446 42 O 2 pz Ryd( 3p) 0.00542 1.02359 43 O 2 pz Ryd( 4p) 0.00003 2.12418 44 O 2 pz Ryd( 5p) 0.00002 4.54529 45 O 2 dxy Ryd( 3d) 0.00000 1.60178 46 O 2 dxy Ryd( 4d) 0.00000 6.40433 47 O 2 dxz Ryd( 3d) 0.00270 1.89915 48 O 2 dxz Ryd( 4d) 0.00001 6.61793 49 O 2 dyz Ryd( 3d) 0.00368 1.87115 50 O 2 dyz Ryd( 4d) 0.00000 6.59152 51 O 2 dx2y2 Ryd( 3d) 0.00011 1.60358 52 O 2 dx2y2 Ryd( 4d) 0.00000 6.40798 53 O 2 dz2 Ryd( 3d) 0.00551 2.25413 54 O 2 dz2 Ryd( 4d) 0.00001 6.87337 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 2.00000 5.96021 0.03979 8.00000 O 2 0.00000 2.00000 5.96021 0.03979 8.00000 ==================================================================== * Total * 0.00000 3.99999 11.92043 0.07958 16.00000 Natural Population --------------------------------------------------------- Core 3.99999 ( 99.9998% of 4) Valence 11.92043 ( 99.3369% of 12) Natural Minimal Basis 15.92042 ( 99.5026% of 16) Natural Rydberg Basis 0.07958 ( 0.4974% of 16) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.80)2p( 4.16)3s( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.80)2p( 4.16)3s( 0.01)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 15.98466 0.01534 2 2 0 4 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 11.98467 ( 99.872% of 12) ================== ============================= Total Lewis 15.98466 ( 99.904% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01534 ( 0.096% of 16) ================== ============================= Total non-Lewis 0.01534 ( 0.096% of 16) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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. (2.00000) 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. (1.99852) LP ( 1) O 1 s( 80.63%)p 0.24( 19.34%)d 0.00( 0.03%) 0.0000 0.8975 0.0271 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4398 0.0021 0.0008 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0067 0.0001 -0.0147 -0.0005 4. (1.99382) LP ( 2) O 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0354 -0.0015 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0259 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99852) LP ( 1) O 2 s( 80.63%)p 0.24( 19.34%)d 0.00( 0.03%) 0.0000 0.8975 0.0271 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4398 -0.0021 -0.0008 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0067 0.0001 -0.0147 -0.0005 6. (1.99382) LP ( 2) O 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0354 -0.0015 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0259 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) BD ( 1) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 20.48%)p 3.86( 79.01%)d 0.02( 0.51%) 0.0000 0.4388 -0.1109 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8859 -0.0718 0.0011 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0004 0.0713 0.0014 ( 50.00%) 0.7071* O 2 s( 20.48%)p 3.86( 79.01%)d 0.02( 0.51%) 0.0000 0.4388 -0.1109 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8859 0.0718 -0.0011 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0004 0.0713 0.0014 8. (2.00000) BD ( 2) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0050 0.0033 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0607 0.0018 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0050 0.0033 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0607 -0.0018 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( 20.48%)p 3.86( 79.01%)d 0.02( 0.51%) ( 50.00%) -0.7071* O 2 s( 20.48%)p 3.86( 79.01%)d 0.02( 0.51%) 10. (0.00000) BD*( 2) O 1- O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 11. (0.00618) RY ( 1) O 1 s( 0.00%)p 1.00( 77.90%)d 0.28( 22.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0191 0.8814 0.0060 -0.0427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4693 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.00148) RY ( 2) O 1 s( 79.20%)p 0.26( 20.52%)d 0.00( 0.28%) 0.0000 0.0318 0.7980 -0.3927 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1145 0.4160 -0.1328 -0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0058 0.0195 0.0472 13. (0.00000) RY ( 3) O 1 s( 16.09%)p 4.73( 76.05%)d 0.49( 7.86%) 14. (0.00000) RY ( 4) O 1 s( 0.88%)p34.17( 30.20%)d77.98( 68.92%) 15. (0.00000) RY ( 5) O 1 s( 62.58%)p 0.44( 27.24%)d 0.16( 10.19%) 16. (0.00000) RY ( 6) O 1 s( 63.95%)p 0.37( 23.38%)d 0.20( 12.66%) 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY (12) O 1 s( 34.40%)p 1.90( 65.43%)d 0.01( 0.18%) 23. (0.00000) RY (13) O 1 s( 39.14%)p 1.16( 45.26%)d 0.40( 15.59%) 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 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY (16) O 1 s( 0.00%)p 1.00( 22.11%)d 3.52( 77.89%) 27. (0.00000) RY (17) O 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 28. (0.00000) RY (18) O 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 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( 0.03%)p 1.61( 0.05%)d99.99( 99.93%) 31. (0.00000) RY (21) O 1 s( 0.19%)p 2.47( 0.47%)d99.99( 99.34%) 32. (0.00000) RY (22) O 1 s( 2.42%)p 5.39( 13.06%)d34.88( 84.52%) 33. (0.00618) RY ( 1) O 2 s( 0.00%)p 1.00( 77.90%)d 0.28( 22.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0191 0.8814 0.0060 -0.0427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4693 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00148) RY ( 2) O 2 s( 79.20%)p 0.26( 20.52%)d 0.00( 0.28%) 0.0000 0.0318 0.7980 -0.3927 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1145 -0.4160 0.1328 0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0058 0.0195 0.0472 35. (0.00000) RY ( 3) O 2 s( 16.09%)p 4.73( 76.05%)d 0.49( 7.86%) 36. (0.00000) RY ( 4) O 2 s( 0.88%)p34.17( 30.20%)d77.98( 68.92%) 37. (0.00000) RY ( 5) O 2 s( 92.14%)p 0.04( 3.85%)d 0.04( 4.01%) 38. (0.00000) RY ( 6) O 2 s( 32.33%)p 2.00( 64.78%)d 0.09( 2.88%) 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 44. (0.00000) RY (12) O 2 s( 46.61%)p 0.99( 46.07%)d 0.16( 7.32%) 45. (0.00000) RY (13) O 2 s( 28.38%)p 1.72( 48.69%)d 0.81( 22.93%) 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 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY (16) O 2 s( 0.00%)p 1.00( 22.11%)d 3.52( 77.89%) 49. (0.00000) RY (17) O 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 50. (0.00000) RY (18) O 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 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( 0.03%)p 1.61( 0.05%)d99.99( 99.93%) 53. (0.00000) RY (21) O 2 s( 0.11%)p 2.60( 0.28%)d99.99( 99.61%) 54. (0.00000) RY (22) O 2 s( 3.10%)p 3.60( 11.17%)d27.64( 85.73%) 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 -- -- 90.6 180.0 -- -- -- -- 6. LP ( 2) O 2 -- -- 89.4 180.0 -- -- -- -- 8. 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: 0.50 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 1.40 1.50 0.041 4. LP ( 2) O 1 33. RY ( 1) O 2 4.93 1.26 0.070 5. LP ( 1) O 2 12. RY ( 2) O 1 1.40 1.50 0.041 6. LP ( 2) O 2 11. RY ( 1) O 1 4.93 1.26 0.070 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (O2) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 2.00000 -19.29040 2. CR ( 1) O 2 2.00000 -19.29040 3. LP ( 1) O 1 1.99852 -0.81158 34(v) 4. LP ( 2) O 1 1.99382 -0.39252 33(v) 5. LP ( 1) O 2 1.99852 -0.81158 12(v) 6. LP ( 2) O 2 1.99382 -0.39252 11(v) 7. BD ( 1) O 1- O 2 2.00000 -1.03633 8. BD ( 2) O 1- O 2 2.00000 -0.53399 ------ non-Lewis ---------------------------------- 9. BD*( 1) O 1- O 2 0.00000 0.34326 10. BD*( 2) O 1- O 2 0.00000 -0.17707 11. RY ( 1) O 1 0.00618 0.86638 12. RY ( 2) O 1 0.00148 0.68836 13. RY ( 3) O 1 0.00000 2.70965 14. RY ( 4) O 1 0.00000 3.06937 15. RY ( 5) O 1 0.00000 33.04656 16. RY ( 6) O 1 0.00000 3.23087 17. RY ( 7) O 1 0.00000 2.90808 18. RY ( 8) O 1 0.00000 2.48805 19. RY ( 9) O 1 0.00000 0.57238 20. RY (10) O 1 0.00000 0.83126 21. RY (11) O 1 0.00000 4.56511 22. RY (12) O 1 0.00000 2.89969 23. RY (13) O 1 0.00000 14.00446 24. RY (14) O 1 0.00000 1.60178 25. RY (15) O 1 0.00000 6.40433 26. RY (16) O 1 0.00000 1.67525 27. RY (17) O 1 0.00000 6.59452 28. RY (18) O 1 0.00000 1.86993 29. RY (19) O 1 0.00000 6.59164 30. RY (20) O 1 0.00000 1.60450 31. RY (21) O 1 0.00000 6.37807 32. RY (22) O 1 0.00000 7.38196 33. RY ( 1) O 2 0.00618 0.86638 34. RY ( 2) O 2 0.00148 0.68836 35. RY ( 3) O 2 0.00000 2.70965 36. RY ( 4) O 2 0.00000 3.06937 37. RY ( 5) O 2 0.00000 40.71136 38. RY ( 6) O 2 0.00000 4.00745 39. RY ( 7) O 2 0.00000 0.84404 40. RY ( 8) O 2 0.00000 4.55210 41. RY ( 9) O 2 0.00000 0.57238 42. RY (10) O 2 0.00000 0.83126 43. RY (11) O 2 0.00000 4.56511 44. RY (12) O 2 0.00000 1.76519 45. RY (13) O 2 0.00000 7.54106 46. RY (14) O 2 0.00000 1.60178 47. RY (15) O 2 0.00000 6.40433 48. RY (16) O 2 0.00000 1.67525 49. RY (17) O 2 0.00000 6.59452 50. RY (18) O 2 0.00000 1.86993 51. RY (19) O 2 0.00000 6.59164 52. RY (20) O 2 0.00000 1.60450 53. RY (21) O 2 0.00000 6.39446 54. RY (22) O 2 0.00000 6.52208 ------------------------------- Total Lewis 15.98466 ( 99.9041%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01534 ( 0.0959%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 2 2 2 END BOND D 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: 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 1.00 kcal/mol for reference 1 Reference 1: rho*=0.01534, 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 0.01534 0.00173 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 2.0000 2.0000 c --- 2.0000 i --- 0.0000 2. O t 2.0000 2.0000 c 2.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 2.0000 2.0000 0.0000 2. O 2.0000 2.0000 0.0000 $NRTSTR 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 23134 words (0.18 MB) Read Unf file /scratch/webmo-13362/324063/Gau-29660.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title O2 Singlet NAtoms= 2 NBasis= 54 NBsUse= 54 ICharg= 0 Multip= 1 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= -150.313161456 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\O2\ZDANOVSKAIA\19-Jan-201 9\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connec tivity\\O2 Singlet\\0,1\O\O,1,1.208002\\Version=EM64L-G09RevD.01\HF=-1 50.3131615\RMSD=3.943e-09\Dipole=0.,0.,0.\Quadrupole=-0.5950138,0.8360 648,-0.241051,0.,0.,0.\PG=D*H [C*(O1.O1)]\\@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 1.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 19 11:50:22 2019.