Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286475/Gau-15017.inp" -scrdir="/scratch/webmo-13362/286475/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15018. 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. 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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 24-Aug-2018 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -- O3 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O O 1 B1 O 1 B2 2 A1 Variables: B1 1.26437 B2 1.26437 A1 117.91875 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 1.264368 3 8 0 1.117211 0.000000 -0.592001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 1.264368 0.000000 3 O 1.264368 2.166626 0.000000 Stoichiometry O3 Framework group C2V[C2(O),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.434644 2 8 0 0.000000 1.083313 -0.217322 3 8 0 0.000000 -1.083313 -0.217322 --------------------------------------------------------------------- Rotational constants (GHZ): 111.5004533 13.4616212 12.0114592 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2033378367 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 8.39D-03 NBF= 19 5 7 14 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 7 14 ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1429298. 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) = -225.406453629 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.45120 -19.27037 -19.27035 -1.36633 -1.09708 Alpha occ. eigenvalues -- -0.77948 -0.59930 -0.59001 -0.58967 -0.36149 Alpha occ. eigenvalues -- -0.34445 -0.33519 Alpha virt. eigenvalues -- -0.18466 0.08102 0.17149 0.61189 0.70401 Alpha virt. eigenvalues -- 0.72601 0.75742 0.79422 0.85758 0.88931 Alpha virt. eigenvalues -- 0.93184 0.93287 1.00248 1.21629 1.26180 Alpha virt. eigenvalues -- 1.36791 1.40225 1.41989 1.76166 1.76387 Alpha virt. eigenvalues -- 1.79416 1.82068 2.03183 2.24116 2.39893 Alpha virt. eigenvalues -- 2.41259 2.54832 2.60592 2.81951 2.90068 Alpha virt. eigenvalues -- 3.21377 3.42136 3.65304 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.45120 -19.27037 -19.27035 -1.36633 -1.09708 1 1 O 1S 0.99293 0.00000 -0.00065 -0.17656 0.00000 2 2S 0.02590 0.00000 0.00074 0.41682 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00040 0.00000 0.00000 0.31981 5 2PZ -0.00139 0.00000 -0.00025 -0.12997 0.00000 6 3S 0.01144 0.00000 -0.00208 0.29247 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00198 0.00000 0.00000 0.08104 9 3PZ -0.00059 0.00000 0.00028 -0.05129 0.00000 10 4XX -0.00777 0.00000 0.00034 -0.00905 0.00000 11 4YY -0.00749 0.00000 -0.00012 0.02146 0.00000 12 4ZZ -0.00758 0.00000 0.00029 0.00678 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00059 0.00000 0.00000 -0.03438 16 2 O 1S 0.00059 0.70213 0.70217 -0.08828 -0.14148 17 2S 0.00062 0.01848 0.01870 0.20674 0.32644 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00031 -0.00083 -0.00076 -0.10954 -0.09201 20 2PZ 0.00022 0.00047 0.00042 0.05580 0.07365 21 3S -0.00234 0.00737 0.00604 0.09700 0.27532 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00085 -0.00068 -0.00001 -0.01638 -0.03902 24 3PZ -0.00049 0.00041 0.00015 0.01230 0.02642 25 4XX 0.00028 -0.00540 -0.00521 -0.00144 -0.00473 26 4YY 0.00002 -0.00504 -0.00522 0.02021 0.00916 27 4ZZ 0.00029 -0.00529 -0.00510 0.00247 0.00226 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00013 -0.00016 -0.00009 -0.01508 -0.01599 31 3 O 1S 0.00059 -0.70213 0.70217 -0.08828 0.14148 32 2S 0.00062 -0.01848 0.01870 0.20674 -0.32644 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00031 -0.00083 0.00076 0.10954 -0.09201 35 2PZ 0.00022 -0.00047 0.00042 0.05580 -0.07365 36 3S -0.00234 -0.00737 0.00604 0.09700 -0.27532 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00085 -0.00068 0.00001 0.01638 -0.03902 39 3PZ -0.00049 -0.00041 0.00015 0.01230 -0.02642 40 4XX 0.00028 0.00540 -0.00521 -0.00144 0.00473 41 4YY 0.00002 0.00504 -0.00522 0.02021 -0.00916 42 4ZZ 0.00029 0.00529 -0.00510 0.00247 -0.00226 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00013 -0.00016 0.00009 0.01508 -0.01599 6 7 8 9 10 (A1)--O (B1)--O (A1)--O (B2)--O (A2)--O Eigenvalues -- -0.77948 -0.59930 -0.59001 -0.58967 -0.36149 1 1 O 1S -0.14015 0.00000 -0.02523 0.00000 0.00000 2 2S 0.34363 0.00000 0.04137 0.00000 0.00000 3 2PX 0.00000 0.55529 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.41362 0.00000 5 2PZ 0.16468 0.00000 0.51289 0.00000 0.00000 6 3S 0.45899 0.00000 0.10317 0.00000 0.00000 7 3PX 0.00000 0.30312 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18338 0.00000 9 3PZ 0.04843 0.00000 0.27303 0.00000 0.00000 10 4XX 0.00266 0.00000 0.00604 0.00000 0.00000 11 4YY -0.00898 0.00000 0.01735 0.00000 0.00000 12 4ZZ -0.01521 0.00000 -0.03766 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.04144 14 4XZ 0.00000 -0.02990 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01218 0.00000 16 2 O 1S 0.13118 0.00000 -0.04954 0.08645 0.00000 17 2S -0.30184 0.00000 0.10262 -0.18978 0.00000 18 2PX 0.00000 0.24706 0.00000 0.00000 0.48388 19 2PY -0.06895 0.00000 0.26465 -0.23573 0.00000 20 2PZ 0.08755 0.00000 0.07997 0.22593 0.00000 21 3S -0.39678 0.00000 0.20548 -0.32648 0.00000 22 3PX 0.00000 0.13241 0.00000 0.00000 0.33037 23 3PY -0.00434 0.00000 0.11940 -0.10497 0.00000 24 3PZ 0.02758 0.00000 0.05171 0.10251 0.00000 25 4XX -0.00050 0.00000 0.00127 -0.00438 0.00000 26 4YY 0.00591 0.00000 -0.02897 0.01516 0.00000 27 4ZZ 0.01063 0.00000 0.00798 0.01384 0.00000 28 4XY 0.00000 -0.02371 0.00000 0.00000 -0.01641 29 4XZ 0.00000 0.01331 0.00000 0.00000 0.01086 30 4YZ -0.00883 0.00000 0.00006 -0.01955 0.00000 31 3 O 1S 0.13118 0.00000 -0.04954 -0.08645 0.00000 32 2S -0.30184 0.00000 0.10262 0.18978 0.00000 33 2PX 0.00000 0.24706 0.00000 0.00000 -0.48388 34 2PY 0.06895 0.00000 -0.26465 -0.23573 0.00000 35 2PZ 0.08755 0.00000 0.07997 -0.22593 0.00000 36 3S -0.39678 0.00000 0.20548 0.32648 0.00000 37 3PX 0.00000 0.13241 0.00000 0.00000 -0.33037 38 3PY 0.00434 0.00000 -0.11940 -0.10497 0.00000 39 3PZ 0.02758 0.00000 0.05171 -0.10251 0.00000 40 4XX -0.00050 0.00000 0.00127 0.00438 0.00000 41 4YY 0.00591 0.00000 -0.02897 -0.01516 0.00000 42 4ZZ 0.01063 0.00000 0.00798 -0.01384 0.00000 43 4XY 0.00000 0.02371 0.00000 0.00000 -0.01641 44 4XZ 0.00000 0.01331 0.00000 0.00000 -0.01086 45 4YZ 0.00883 0.00000 -0.00006 -0.01955 0.00000 11 12 13 14 15 (B2)--O (A1)--O (B1)--V (A1)--V (B2)--V Eigenvalues -- -0.34445 -0.33519 -0.18466 0.08102 0.17149 1 1 O 1S 0.00000 0.04782 0.00000 -0.11828 0.00000 2 2S 0.00000 -0.09360 0.00000 0.29397 0.00000 3 2PX 0.00000 0.00000 0.48813 0.00000 0.00000 4 2PY -0.03671 0.00000 0.00000 0.00000 0.64622 5 2PZ 0.00000 -0.29451 0.00000 -0.43461 0.00000 6 3S 0.00000 -0.27285 0.00000 1.16512 0.00000 7 3PX 0.00000 0.00000 0.34873 0.00000 0.00000 8 3PY 0.02171 0.00000 0.00000 0.00000 0.93944 9 3PZ 0.00000 -0.17145 0.00000 -0.60461 0.00000 10 4XX 0.00000 -0.00382 0.00000 0.00723 0.00000 11 4YY 0.00000 0.04903 0.00000 -0.05010 0.00000 12 4ZZ 0.00000 -0.00976 0.00000 -0.00165 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00642 0.00000 0.00000 15 4YZ 0.03108 0.00000 0.00000 0.00000 0.03044 16 2 O 1S 0.00156 -0.00261 0.00000 0.05390 0.05918 17 2S -0.01683 0.03260 0.00000 -0.12621 -0.16842 18 2PX 0.00000 0.00000 -0.41974 0.00000 0.00000 19 2PY 0.35069 0.05246 0.00000 0.41323 0.26993 20 2PZ 0.35964 0.45280 0.00000 -0.13329 -0.27938 21 3S 0.00493 -0.03488 0.00000 -0.52589 -0.57452 22 3PX 0.00000 0.00000 -0.33363 0.00000 0.00000 23 3PY 0.23431 0.06179 0.00000 0.57178 0.45602 24 3PZ 0.23843 0.31075 0.00000 -0.18699 -0.41000 25 4XX -0.00284 0.00595 0.00000 0.00363 -0.01487 26 4YY -0.02129 0.00414 0.00000 0.01583 -0.01104 27 4ZZ 0.01015 0.01172 0.00000 -0.00524 0.00895 28 4XY 0.00000 0.00000 -0.00170 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00383 0.00000 0.00000 30 4YZ -0.00272 -0.00953 0.00000 -0.00514 -0.01234 31 3 O 1S -0.00156 -0.00261 0.00000 0.05390 -0.05918 32 2S 0.01683 0.03260 0.00000 -0.12621 0.16842 33 2PX 0.00000 0.00000 -0.41974 0.00000 0.00000 34 2PY 0.35069 -0.05246 0.00000 -0.41323 0.26993 35 2PZ -0.35964 0.45280 0.00000 -0.13329 0.27938 36 3S -0.00493 -0.03488 0.00000 -0.52589 0.57452 37 3PX 0.00000 0.00000 -0.33363 0.00000 0.00000 38 3PY 0.23431 -0.06179 0.00000 -0.57178 0.45602 39 3PZ -0.23843 0.31075 0.00000 -0.18699 0.41000 40 4XX 0.00284 0.00595 0.00000 0.00363 0.01487 41 4YY 0.02129 0.00414 0.00000 0.01583 0.01104 42 4ZZ -0.01015 0.01172 0.00000 -0.00524 -0.00895 43 4XY 0.00000 0.00000 0.00170 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00383 0.00000 0.00000 45 4YZ -0.00272 0.00953 0.00000 0.00514 -0.01234 16 17 18 19 20 (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.61189 0.70401 0.72601 0.75742 0.79422 1 1 O 1S -0.00214 0.00000 -0.01185 0.00000 -0.01366 2 2S -0.61404 0.00000 -0.04705 0.00000 -0.35641 3 2PX 0.00000 0.00000 0.00000 -0.65985 0.00000 4 2PY 0.00000 -0.41167 0.00000 0.00000 0.00000 5 2PZ -0.32493 0.00000 0.43462 0.00000 -0.23339 6 3S -0.04809 0.00000 1.11040 0.00000 1.51219 7 3PX 0.00000 0.00000 0.00000 0.67080 0.00000 8 3PY 0.00000 1.51153 0.00000 0.00000 0.00000 9 3PZ 0.78728 0.00000 -1.01936 0.00000 -0.30026 10 4XX -0.09988 0.00000 -0.03432 0.00000 -0.16087 11 4YY -0.36889 0.00000 0.21950 0.00000 -0.04398 12 4ZZ -0.20901 0.00000 -0.01507 0.00000 -0.04523 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.05391 0.00000 15 4YZ 0.00000 -0.14372 0.00000 0.00000 0.00000 16 2 O 1S -0.01423 0.00039 0.00320 0.00000 0.00716 17 2S -0.64300 -0.49009 -0.42135 0.00000 -0.09318 18 2PX 0.00000 0.00000 0.00000 -0.48116 0.00000 19 2PY 0.15001 -0.36199 -0.19350 0.00000 -0.52552 20 2PZ 0.05014 0.01972 0.35745 0.00000 -0.31031 21 3S 1.39936 0.06471 0.15635 0.00000 -0.23986 22 3PX 0.00000 0.00000 0.00000 0.36499 0.00000 23 3PY -0.54436 0.75526 0.70203 0.00000 0.89787 24 3PZ 0.13053 -0.41251 -0.50686 0.00000 0.14174 25 4XX -0.20115 -0.12307 -0.10745 0.00000 -0.02231 26 4YY -0.13142 -0.27380 -0.26000 0.00000 -0.07009 27 4ZZ -0.22256 -0.18064 -0.14353 0.00000 -0.04945 28 4XY 0.00000 0.00000 0.00000 0.02778 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.02347 0.00000 30 4YZ 0.01657 0.12209 0.07317 0.00000 -0.00525 31 3 O 1S -0.01423 -0.00039 0.00320 0.00000 0.00716 32 2S -0.64300 0.49009 -0.42135 0.00000 -0.09318 33 2PX 0.00000 0.00000 0.00000 -0.48116 0.00000 34 2PY -0.15001 -0.36199 0.19350 0.00000 0.52552 35 2PZ 0.05014 -0.01972 0.35745 0.00000 -0.31031 36 3S 1.39936 -0.06471 0.15635 0.00000 -0.23986 37 3PX 0.00000 0.00000 0.00000 0.36499 0.00000 38 3PY 0.54436 0.75526 -0.70203 0.00000 -0.89787 39 3PZ 0.13053 0.41251 -0.50686 0.00000 0.14174 40 4XX -0.20115 0.12307 -0.10745 0.00000 -0.02231 41 4YY -0.13142 0.27380 -0.26000 0.00000 -0.07009 42 4ZZ -0.22256 0.18064 -0.14353 0.00000 -0.04945 43 4XY 0.00000 0.00000 0.00000 -0.02778 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.02347 0.00000 45 4YZ -0.01657 0.12209 -0.07317 0.00000 0.00525 21 22 23 24 25 (B2)--V (A2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 0.85758 0.88931 0.93184 0.93287 1.00248 1 1 O 1S 0.00000 0.00000 0.02820 0.00000 0.00000 2 2S 0.00000 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0.00000 0.00000 0.00000 34 2PY -0.00089 0.00000 -0.01212 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00098 0.00000 36 3S 0.00580 0.00000 0.00096 0.00000 0.00000 37 3PX 0.00000 -0.01906 0.00000 0.00000 0.00000 38 3PY 0.00096 0.00000 -0.03601 0.00000 -0.00008 39 3PZ 0.00000 0.00000 0.00000 0.00668 0.00000 40 4XX 0.00000 0.00000 -0.00008 0.00000 0.00000 41 4YY -0.00061 0.00000 -0.00133 0.00000 0.00000 42 4ZZ 0.00005 0.00000 -0.00011 0.00000 0.00000 43 4XY 0.00000 -0.00020 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 26 27 28 29 30 26 4YY 0.00424 27 4ZZ 0.00000 0.00135 28 4XY 0.00000 0.00000 0.00166 29 4XZ 0.00000 0.00000 0.00000 0.00059 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00208 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 34 2PY -0.00005 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00061 0.00005 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00020 0.00000 0.00000 38 3PY -0.00133 -0.00011 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00007 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 31 32 33 34 35 31 3 O 1S 2.08197 32 2S -0.04652 0.57800 33 2PX 0.00000 0.00000 0.59036 34 2PY 0.00000 0.00000 0.00000 0.55313 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.81603 36 3S -0.04298 0.47616 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.19316 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.14789 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.25959 40 4XX -0.00048 -0.00075 0.00000 0.00000 0.00000 41 4YY -0.00046 -0.00018 0.00000 0.00000 0.00000 42 4ZZ -0.00038 -0.00410 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.78559 37 3PX 0.00000 0.25335 38 3PY 0.00000 0.00000 0.17161 39 3PZ 0.00000 0.00000 0.00000 0.33641 40 4XX 0.00021 0.00000 0.00000 0.00000 0.00029 41 4YY -0.01270 0.00000 0.00000 0.00000 -0.00003 42 4ZZ -0.00932 0.00000 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00424 42 4ZZ 0.00000 0.00135 43 4XY 0.00000 0.00000 0.00166 44 4XZ 0.00000 0.00000 0.00000 0.00059 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00208 Gross orbital populations: 1 1 1 O 1S 1.99295 2 2S 0.99249 3 2PX 0.85499 4 2PY 0.81262 5 2PZ 1.06917 6 3S 0.84762 7 3PX 0.47811 8 3PY 0.19790 9 3PZ 0.41115 10 4XX -0.00628 11 4YY 0.04680 12 4ZZ 0.00409 13 4XY 0.02588 14 4XZ 0.00662 15 4YZ 0.03480 16 2 O 1S 1.99322 17 2S 0.97690 18 2PX 0.81699 19 2PY 0.80844 20 2PZ 1.11046 21 3S 0.97733 22 3PX 0.48891 23 3PY 0.33538 24 3PZ 0.57390 25 4XX -0.00272 26 4YY 0.01673 27 4ZZ -0.00528 28 4XY 0.00838 29 4XZ 0.00292 30 4YZ 0.01400 31 3 O 1S 1.99322 32 2S 0.97690 33 2PX 0.81699 34 2PY 0.80844 35 2PZ 1.11046 36 3S 0.97733 37 3PX 0.48891 38 3PY 0.33538 39 3PZ 0.57390 40 4XX -0.00272 41 4YY 0.01673 42 4ZZ -0.00528 43 4XY 0.00838 44 4XZ 0.00292 45 4YZ 0.01400 Condensed to atoms (all electrons): 1 2 3 1 O 7.570925 0.098987 0.098987 2 O 0.098987 8.094966 -0.078401 3 O 0.098987 -0.078401 8.094966 Mulliken charges: 1 1 O 0.231102 2 O -0.115551 3 O -0.115551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.231102 2 O -0.115551 3 O -0.115551 Electronic spatial extent (au): = 109.8407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6146 Tot= 0.6146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2864 YY= -16.8148 ZZ= -15.5593 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2671 YY= -1.2613 ZZ= -0.0058 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8162 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1923 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4316 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.2506 YYYY= -83.0721 ZZZZ= -19.2273 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.9357 XXZZ= -4.6067 YYZZ= -16.6690 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.920333783674D+01 E-N=-6.698868954844D+02 KE= 2.235891651681D+02 Symmetry A1 KE= 1.390288165768D+02 Symmetry A2 KE= 5.037131454047D+00 Symmetry B1 KE= 4.530215328216D+00 Symmetry B2 KE= 7.499300180906D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.451202 29.036621 2 (B2)--O -19.270372 29.036467 3 (A1)--O -19.270350 29.038389 4 (A1)--O -1.366329 2.786920 5 (B2)--O -1.097078 2.922393 6 (A1)--O -0.779480 3.399659 7 (B1)--O -0.599297 2.265108 8 (A1)--O -0.590010 2.477873 9 (B2)--O -0.589673 2.853541 10 (A2)--O -0.361489 2.518566 11 (B2)--O -0.344454 2.684100 12 (A1)--O -0.335194 2.774947 13 (B1)--V -0.184655 3.058328 14 (A1)--V 0.081022 4.114089 15 (B2)--V 0.171486 4.054990 16 (A1)--V 0.611886 1.997170 17 (B2)--V 0.704015 2.543532 18 (A1)--V 0.726014 2.690127 19 (B1)--V 0.757418 3.447851 20 (A1)--V 0.794217 3.262432 21 (B2)--V 0.857575 3.021799 22 (A2)--V 0.889309 3.413712 23 (A1)--V 0.931842 2.791913 24 (B1)--V 0.932871 3.132065 25 (B2)--V 1.002483 2.856852 26 (B2)--V 1.216291 2.485334 27 (A1)--V 1.261805 2.403440 28 (A2)--V 1.367912 2.635538 29 (A1)--V 1.402254 2.747390 30 (B1)--V 1.419893 2.638537 31 (A2)--V 1.761657 2.855723 32 (B2)--V 1.763868 2.887777 33 (B1)--V 1.794165 2.924229 34 (A1)--V 1.820678 2.982275 35 (B2)--V 2.031829 3.475544 36 (A1)--V 2.241160 4.115677 37 (B1)--V 2.398934 3.624664 38 (B2)--V 2.412594 4.610994 39 (A2)--V 2.548321 3.830176 40 (A1)--V 2.605918 4.123298 41 (B2)--V 2.819511 4.882843 42 (A1)--V 2.900676 4.641814 43 (A1)--V 3.213773 9.239157 44 (B2)--V 3.421358 9.529139 45 (A1)--V 3.653037 10.195399 Total kinetic energy from orbitals= 2.235891651681D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286475/Gau-15018.EIn" output file "/scratch/webmo-13362/286475/Gau-15018.EOu" message file "/scratch/webmo-13362/286475/Gau-15018.EMs" fchk file "/scratch/webmo-13362/286475/Gau-15018.EFC" mat. el file "/scratch/webmo-13362/286475/Gau-15018.EUF" Writing Wrt12E file "/scratch/webmo-13362/286475/Gau-15018.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 1035 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: O3 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -19.45116 2 O 1 s Val( 2s) 1.65507 -0.90000 3 O 1 s Ryd( 3s) 0.01364 1.29058 4 O 1 s Ryd( 4s) 0.00001 3.39103 5 O 1 px Val( 2p) 1.35796 -0.45844 6 O 1 px Ryd( 3p) 0.00059 0.83049 7 O 1 py Val( 2p) 1.11099 -0.39461 8 O 1 py Ryd( 3p) 0.00710 1.00477 9 O 1 pz Val( 2p) 1.56035 -0.45568 10 O 1 pz Ryd( 3p) 0.00176 0.89342 11 O 1 dxy Ryd( 3d) 0.00391 1.88759 12 O 1 dxz Ryd( 3d) 0.00261 1.76553 13 O 1 dyz Ryd( 3d) 0.00499 2.43576 14 O 1 dx2y2 Ryd( 3d) 0.00342 2.20880 15 O 1 dz2 Ryd( 3d) 0.00388 1.89651 16 O 2 s Cor( 1s) 2.00000 -19.27020 17 O 2 s Val( 2s) 1.84335 -0.84982 18 O 2 s Ryd( 3s) 0.00673 1.10020 19 O 2 s Ryd( 4s) 0.00002 3.23370 20 O 2 px Val( 2p) 1.31367 -0.33397 21 O 2 px Ryd( 3p) 0.00115 0.88233 22 O 2 py Val( 2p) 1.23864 -0.29468 23 O 2 py Ryd( 3p) 0.00377 0.91844 24 O 2 pz Val( 2p) 1.71890 -0.33166 25 O 2 pz Ryd( 3p) 0.00191 0.91570 26 O 2 dxy Ryd( 3d) 0.00195 1.96762 27 O 2 dxz Ryd( 3d) 0.00069 1.83396 28 O 2 dyz Ryd( 3d) 0.00266 2.28042 29 O 2 dx2y2 Ryd( 3d) 0.00210 2.12657 30 O 2 dz2 Ryd( 3d) 0.00131 1.98719 31 O 3 s Cor( 1s) 2.00000 -19.27020 32 O 3 s Val( 2s) 1.84335 -0.84982 33 O 3 s Ryd( 3s) 0.00673 1.10020 34 O 3 s Ryd( 4s) 0.00002 3.23370 35 O 3 px Val( 2p) 1.31367 -0.33397 36 O 3 px Ryd( 3p) 0.00115 0.88233 37 O 3 py Val( 2p) 1.23864 -0.29468 38 O 3 py Ryd( 3p) 0.00377 0.91844 39 O 3 pz Val( 2p) 1.71890 -0.33166 40 O 3 pz Ryd( 3p) 0.00191 0.91570 41 O 3 dxy Ryd( 3d) 0.00195 1.96762 42 O 3 dxz Ryd( 3d) 0.00069 1.83396 43 O 3 dyz Ryd( 3d) 0.00266 2.28042 44 O 3 dx2y2 Ryd( 3d) 0.00210 2.12657 45 O 3 dz2 Ryd( 3d) 0.00131 1.98719 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 0.27372 2.00000 5.68438 0.04191 7.72628 O 2 -0.13686 2.00000 6.11456 0.02229 8.13686 O 3 -0.13686 2.00000 6.11456 0.02229 8.13686 ==================================================================== * Total * 0.00000 6.00000 17.91351 0.08650 24.00000 Natural Population --------------------------------------------------------- Core 6.00000 ( 99.9999% of 6) Valence 17.91351 ( 99.5195% of 18) Natural Minimal Basis 23.91350 ( 99.6396% of 24) Natural Rydberg Basis 0.08650 ( 0.3604% of 24) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.66)2p( 4.03)3s( 0.01)3p( 0.01)3d( 0.02) O 2 [core]2s( 1.84)2p( 4.27)3s( 0.01)3p( 0.01)3d( 0.01) O 3 [core]2s( 1.84)2p( 4.27)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 23.17614 0.82386 3 3 0 6 1 1 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 6.00000 (100.000% of 6) Valence Lewis 17.17615 ( 95.423% of 18) ================== ============================= Total Lewis 23.17614 ( 96.567% of 24) ----------------------------------------------------- Valence non-Lewis 0.79124 ( 3.297% of 24) Rydberg non-Lewis 0.03262 ( 0.136% of 24) ================== ============================= Total non-Lewis 0.82386 ( 3.433% of 24) ------------------------------------------------------- (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 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 3. (2.00000) CR ( 1) O 3 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 4. (1.99759) LP ( 1) O 1 s( 55.64%)p 0.80( 44.31%)d 0.00( 0.05%) 0.0000 0.7449 0.0386 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6652 -0.0248 0.0000 0.0000 0.0000 0.0050 -0.0209 5. (1.99865) LP ( 1) O 2 s( 80.42%)p 0.24( 19.57%)d 0.00( 0.01%) 0.0000 0.8966 0.0153 0.0001 0.0000 0.0000 0.1763 -0.0076 -0.4056 -0.0015 0.0000 0.0000 0.0078 0.0035 -0.0074 6. (1.93741) LP ( 2) O 2 s( 6.13%)p15.31( 93.79%)d 0.01( 0.09%) 0.0000 0.2475 -0.0044 -0.0004 0.0000 0.0000 0.5605 0.0132 0.7896 0.0110 0.0000 0.0000 -0.0131 0.0151 0.0219 7. (1.31611) LP ( 3) O 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0073 0.0000 0.0000 0.0000 0.0000 -0.0361 0.0223 0.0000 0.0000 0.0000 8. (1.99865) LP ( 1) O 3 s( 80.42%)p 0.24( 19.57%)d 0.00( 0.01%) 0.0000 0.8966 0.0153 0.0001 0.0000 0.0000 -0.1763 0.0076 -0.4056 -0.0015 0.0000 0.0000 -0.0078 0.0035 -0.0074 9. (1.93741) LP ( 2) O 3 s( 6.13%)p15.31( 93.79%)d 0.01( 0.09%) 0.0000 0.2475 -0.0044 -0.0004 0.0000 0.0000 -0.5605 -0.0132 0.7896 0.0110 0.0000 0.0000 0.0131 0.0151 0.0219 10. (1.99584) BD ( 1) O 1- O 2 ( 57.60%) 0.7590* O 1 s( 22.49%)p 3.43( 77.26%)d 0.01( 0.24%) 0.0000 0.4711 -0.0551 0.0001 0.0000 0.0000 0.7046 0.0441 -0.5237 0.0014 0.0000 0.0000 -0.0408 -0.0257 0.0106 ( 42.40%) 0.6511* O 2 s( 14.08%)p 6.07( 85.50%)d 0.03( 0.42%) 0.0000 0.3660 -0.0827 -0.0007 0.0000 0.0000 -0.8033 0.0473 0.4549 -0.0221 0.0000 0.0000 -0.0480 -0.0425 -0.0110 11. (1.99865) BD ( 1) O 1- O 3 ( 51.68%) 0.7189* O 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0207 0.0000 0.0000 0.0000 0.0000 -0.0302 -0.0438 0.0000 0.0000 0.0000 ( 48.32%) 0.6952* O 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0100 0.0000 0.0000 0.0000 0.0000 0.0442 0.0254 0.0000 0.0000 0.0000 12. (1.99584) BD ( 2) O 1- O 3 ( 57.60%) 0.7590* O 1 s( 22.49%)p 3.43( 77.26%)d 0.01( 0.24%) 0.0000 0.4711 -0.0551 0.0001 0.0000 0.0000 -0.7046 -0.0441 -0.5237 0.0014 0.0000 0.0000 0.0408 -0.0257 0.0106 ( 42.40%) 0.6511* O 3 s( 14.08%)p 6.07( 85.50%)d 0.03( 0.42%) 0.0000 0.3660 -0.0827 -0.0007 0.0000 0.0000 0.8033 -0.0473 0.4549 -0.0221 0.0000 0.0000 0.0480 -0.0425 -0.0110 ---------------- non-Lewis ---------------------------------------------------- 13. (0.05717) BD*( 1) O 1- O 2 ( 42.40%) 0.6511* O 1 s( 22.49%)p 3.43( 77.26%)d 0.01( 0.24%) 0.0000 0.4711 -0.0551 0.0001 0.0000 0.0000 0.7046 0.0441 -0.5237 0.0014 0.0000 0.0000 -0.0408 -0.0257 0.0106 ( 57.60%) -0.7590* O 2 s( 14.08%)p 6.07( 85.50%)d 0.03( 0.42%) 0.0000 0.3660 -0.0827 -0.0007 0.0000 0.0000 -0.8033 0.0473 0.4549 -0.0221 0.0000 0.0000 -0.0480 -0.0425 -0.0110 14. (0.67689) BD*( 1) O 1- O 3 ( 48.32%) 0.6952* O 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 -0.9984 0.0207 0.0000 0.0000 0.0000 0.0000 0.0302 0.0438 0.0000 0.0000 0.0000 ( 51.68%) -0.7189* O 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 -0.9987 0.0100 0.0000 0.0000 0.0000 0.0000 -0.0442 -0.0254 0.0000 0.0000 0.0000 15. (0.05717) BD*( 2) O 1- O 3 ( 42.40%) 0.6511* O 1 s( 22.49%)p 3.43( 77.26%)d 0.01( 0.24%) 0.0000 0.4711 -0.0551 0.0001 0.0000 0.0000 -0.7046 -0.0441 -0.5237 0.0014 0.0000 0.0000 0.0408 -0.0257 0.0106 ( 57.60%) -0.7590* O 3 s( 14.08%)p 6.07( 85.50%)d 0.03( 0.42%) 0.0000 0.3660 -0.0827 -0.0007 0.0000 0.0000 0.8033 -0.0473 0.4549 -0.0221 0.0000 0.0000 0.0480 -0.0425 -0.0110 16. (0.00957) RY ( 1) O 1 s( 48.09%)p 0.05( 2.58%)d 1.03( 49.33%) 0.0000 0.0264 0.6929 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0628 -0.1480 0.0000 0.0000 0.0000 0.4807 0.5121 17. (0.00515) RY ( 2) O 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 0.0000 0.0302 -0.0006 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0013 0.0000 0.0000 0.0000 18. (0.00477) RY ( 3) O 1 s( 0.00%)p 1.00( 73.44%)d 0.36( 26.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0832 0.8529 0.0000 0.0000 0.0000 0.0000 -0.5153 0.0000 0.0000 19. (0.00112) RY ( 4) O 1 s( 0.00%)p 1.00( 26.89%)d 2.72( 73.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0171 0.5183 0.0000 0.0000 0.0000 0.0000 0.8550 0.0000 0.0000 20. (0.00043) RY ( 5) O 1 s( 18.57%)p 4.03( 74.79%)d 0.36( 6.64%) 0.0000 0.0189 0.4080 0.1374 0.0000 0.0000 0.0000 0.0000 -0.0129 0.8647 0.0000 0.0000 0.0000 -0.2473 -0.0722 21. (0.00000) RY ( 6) O 1 s( 63.90%)p 0.00( 0.05%)d 0.56( 36.05%) 22. (0.00000) RY ( 7) O 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 23. (0.00000) RY ( 8) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY ( 9) O 1 s( 33.59%)p 0.64( 21.62%)d 1.33( 44.80%) 25. (0.00000) RY (10) O 1 s( 35.23%)p 0.05( 1.78%)d 1.79( 62.99%) 26. (0.00380) RY ( 1) O 2 s( 19.39%)p 3.77( 73.14%)d 0.39( 7.47%) 0.0000 0.0134 0.4397 -0.0212 0.0000 0.0000 -0.0423 -0.6699 0.0367 -0.5287 0.0000 0.0000 -0.1524 0.1002 0.2035 27. (0.00135) RY ( 2) O 2 s( 0.00%)p 1.00( 80.06%)d 0.25( 19.94%) 0.0000 0.0000 0.0000 0.0000 0.0121 0.8947 0.0000 0.0000 0.0000 0.0000 0.4166 -0.1605 0.0000 0.0000 0.0000 28. (0.00029) RY ( 3) O 2 s( 25.59%)p 2.31( 59.05%)d 0.60( 15.36%) 0.0000 0.0210 0.4412 0.2465 0.0000 0.0000 -0.0750 -0.2463 0.0376 0.7230 0.0000 0.0000 0.0962 0.3799 0.0012 29. (0.00009) RY ( 4) O 2 s( 14.03%)p 0.16( 2.30%)d 5.96( 83.67%) 30. (0.00001) RY ( 5) O 2 s( 0.56%)p 6.91( 3.88%)d99.99( 95.56%) 31. (0.00000) RY ( 6) O 2 s( 71.45%)p 0.00( 0.22%)d 0.40( 28.32%) 32. (0.00000) RY ( 7) O 2 s( 0.00%)p 1.00( 17.96%)d 4.57( 82.04%) 33. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00( 2.16%)d45.38( 97.84%) 34. (0.00000) RY ( 9) O 2 s( 25.78%)p 0.41( 10.60%)d 2.47( 63.61%) 35. (0.00000) RY (10) O 2 s( 42.56%)p 1.22( 51.95%)d 0.13( 5.49%) 36. (0.00380) RY ( 1) O 3 s( 19.39%)p 3.77( 73.14%)d 0.39( 7.47%) 0.0000 0.0134 0.4397 -0.0212 0.0000 0.0000 0.0423 0.6699 0.0367 -0.5287 0.0000 0.0000 0.1524 0.1002 0.2035 37. (0.00184) RY ( 2) O 3 s( 0.00%)p 1.00( 80.14%)d 0.25( 19.86%) 0.0000 0.0000 0.0000 0.0000 0.0314 0.8947 0.0000 0.0000 0.0000 0.0000 -0.4159 -0.1601 0.0000 0.0000 0.0000 38. (0.00029) RY ( 3) O 3 s( 25.59%)p 2.31( 59.05%)d 0.60( 15.36%) 0.0000 0.0210 0.4412 0.2465 0.0000 0.0000 0.0750 0.2463 0.0376 0.7230 0.0000 0.0000 -0.0962 0.3799 0.0012 39. (0.00009) RY ( 4) O 3 s( 14.03%)p 0.16( 2.30%)d 5.96( 83.67%) 40. (0.00001) RY ( 5) O 3 s( 0.56%)p 6.91( 3.88%)d99.99( 95.56%) 41. (0.00000) RY ( 6) O 3 s( 42.56%)p 1.22( 51.95%)d 0.13( 5.49%) 42. (0.00000) RY ( 7) O 3 s( 0.00%)p 1.00( 17.96%)d 4.57( 82.04%) 43. (0.00000) RY ( 8) O 3 s( 0.00%)p 1.00( 2.15%)d45.41( 97.85%) 44. (0.00000) RY ( 9) O 3 s( 25.78%)p 0.41( 10.60%)d 2.47( 63.61%) 45. (0.00000) RY (10) O 3 s( 71.45%)p 0.00( 0.22%)d 0.40( 28.32%) 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 ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 2) O 2 -- -- 33.6 90.0 -- -- -- -- 7. LP ( 3) O 2 -- -- 89.7 180.5 -- -- -- -- 9. LP ( 2) O 3 -- -- 33.6 270.0 -- -- -- -- 10. BD ( 1) O 1- O 2 121.0 90.0 125.4 90.0 4.4 60.6 270.0 1.6 11. BD ( 1) O 1- O 3 121.0 270.0 90.5 180.4 89.4 89.7 179.4 89.3 12. BD ( 2) O 1- O 3 121.0 270.0 125.4 270.0 4.4 60.6 90.0 1.6 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 1:- O 3-: O 2 48.5/51.5 3.9917 11 7 12 13 7 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 4. LP ( 1) O 1 26. RY ( 1) O 2 0.77 1.77 0.033 4. LP ( 1) O 1 36. RY ( 1) O 3 0.77 1.77 0.033 5. LP ( 1) O 2 19. RY ( 4) O 1 0.68 3.08 0.041 6. LP ( 2) O 2 15. BD*( 2) O 1- O 3 16.16 0.60 0.088 6. LP ( 2) O 2 16. RY ( 1) O 1 2.98 1.76 0.065 6. LP ( 2) O 2 18. RY ( 3) O 1 0.76 1.51 0.030 7. LP ( 3) O 2 14. BD*( 1) O 1- O 3 184.15 0.08 0.111 7. LP ( 3) O 2 17. RY ( 2) O 1 3.38 2.22 0.077 7. LP ( 3) O 2 22. RY ( 7) O 1 0.76 2.10 0.036 7. LP ( 3) O 2 27. RY ( 2) O 2 1.31 1.38 0.038 8. LP ( 1) O 3 19. RY ( 4) O 1 0.68 3.08 0.041 9. LP ( 2) O 3 13. BD*( 1) O 1- O 2 16.16 0.60 0.088 9. LP ( 2) O 3 16. RY ( 1) O 1 2.98 1.76 0.065 9. LP ( 2) O 3 18. RY ( 3) O 1 0.76 1.51 0.030 10. BD ( 1) O 1- O 2 15. BD*( 2) O 1- O 3 0.53 1.21 0.023 10. BD ( 1) O 1- O 2 36. RY ( 1) O 3 2.17 2.03 0.059 11. BD ( 1) O 1- O 3 14. BD*( 1) O 1- O 3 14.62 0.29 0.058 11. BD ( 1) O 1- O 3 27. RY ( 2) O 2 1.35 1.59 0.041 12. BD ( 2) O 1- O 3 13. BD*( 1) O 1- O 2 0.53 1.21 0.023 12. BD ( 2) O 1- O 3 26. RY ( 1) O 2 2.17 2.03 0.059 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (O3) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 2.00000 -19.45116 2. CR ( 1) O 2 2.00000 -19.27020 3. CR ( 1) O 3 2.00000 -19.27020 4. LP ( 1) O 1 1.99759 -0.73559 26(v),36(v) 5. LP ( 1) O 2 1.99865 -0.77632 19(v) 6. LP ( 2) O 2 1.93741 -0.38611 15(v),16(v),18(v) 7. LP ( 3) O 2 1.31611 -0.33458 14(v),17(v),27(g),22(v) 8. LP ( 1) O 3 1.99865 -0.77632 19(v) 9. LP ( 2) O 3 1.93741 -0.38611 13(v),16(v),18(v) 10. BD ( 1) O 1- O 2 1.99584 -0.99700 36(v),15(g) 11. BD ( 1) O 1- O 3 1.99865 -0.54069 14(g),27(v) 12. BD ( 2) O 1- O 3 1.99584 -0.99700 26(v),13(g) ------ non-Lewis ---------------------------------- 13. BD*( 1) O 1- O 2 0.05717 0.21029 14. BD*( 1) O 1- O 3 0.67689 -0.25047 15. BD*( 2) O 1- O 3 0.05717 0.21029 16. RY ( 1) O 1 0.00957 1.37559 17. RY ( 2) O 1 0.00515 1.88544 18. RY ( 3) O 1 0.00477 1.12300 19. RY ( 4) O 1 0.00112 2.30525 20. RY ( 5) O 1 0.00043 1.31398 21. RY ( 6) O 1 0.00000 3.00208 22. RY ( 7) O 1 0.00000 1.76640 23. RY ( 8) O 1 0.00000 0.83189 24. RY ( 9) O 1 0.00000 1.75717 25. RY (10) O 1 0.00000 2.22151 26. RY ( 1) O 2 0.00380 1.03747 27. RY ( 2) O 2 0.00135 1.04668 28. RY ( 3) O 2 0.00029 1.15793 29. RY ( 4) O 2 0.00009 2.39814 30. RY ( 5) O 2 0.00001 1.75054 31. RY ( 6) O 2 0.00000 2.66760 32. RY ( 7) O 2 0.00000 1.82990 33. RY ( 8) O 2 0.00000 1.80794 34. RY ( 9) O 2 0.00000 2.48993 35. RY (10) O 2 0.00000 1.03740 36. RY ( 1) O 3 0.00380 1.03747 37. RY ( 2) O 3 0.00184 1.04469 38. RY ( 3) O 3 0.00029 1.15793 39. RY ( 4) O 3 0.00009 2.39814 40. RY ( 5) O 3 0.00001 1.75054 41. RY ( 6) O 3 0.00000 1.03740 42. RY ( 7) O 3 0.00000 1.82991 43. RY ( 8) O 3 0.00000 1.80793 44. RY ( 9) O 3 0.00000 2.48993 45. RY (10) O 3 0.00000 2.66760 ------------------------------- Total Lewis 23.17614 ( 96.5673%) Valence non-Lewis 0.79124 ( 3.2968%) Rydberg non-Lewis 0.03262 ( 0.1359%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 2 3 3 2 END BOND S 1 2 D 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 744166 words of 99981831 available 5 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 32 bonding pattern(s); 3 were retained Delocalization list threshold set to 3.28 kcal/mol for reference 1 Delocalization list threshold set to 1.84 kcal/mol for reference 2 Delocalization list threshold set to 1.84 kcal/mol for reference 3 Reference 1: rho*=0.78136, f(w)=0.96010 converged after 8 iterations Reference 2: rho*=0.82386, f(w)=0.95615 converged after 6 iterations Reference 3: rho*=0.82386, f(w)=0.95615 converged after 6 iterations Multi-ref( 3): D(W)=0.08903, F(W)=0.17281 converged after 196 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.34599 0.78136 0.13551 0.96010 0.96271 0.96271 2 0.32701 0.82386 0.14457 0.95615 0.95834 0.95834 3 0.32701 0.82386 0.14457 0.95615 0.95834 0.95834 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. O 2 1 1 2. O 1 2 1 3. O 1 1 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 34.15 2*(2) 30.89 O 1- O 2, ( O 2- O 3), ( O 1), O 3 3*(2) 30.89 O 1- O 3, ( O 2- O 3), ( O 1), O 2 4 1.02 O 1- O 2, ( O 1- O 3), ( O 2), O 3 5 1.02 ( O 1- O 2), O 1- O 3, O 2, ( O 3) 6 0.57 ( O 1- O 3), O 2- O 3, O 1, ( O 2) 7 0.57 ( O 1- O 2), O 2- O 3, O 1, ( O 3) 8 0.45 ( O 1- O 2), O 1- O 3, O 1- O 3, ( O 2- O 3), ( O 1), O 2, O 2, ( O 3) 9 0.45 O 1- O 2, O 1- O 2, ( O 1- O 3), ( O 2- O 3), ( O 1), ( O 2), O 3, O 3 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. O t 1.3847 1.3077 1.3077 c --- 1.0431 1.0431 i --- 0.2645 0.2645 2. O t 1.3077 2.3077 0.3847 c 1.0431 --- 0.2509 i 0.2645 --- 0.1337 3. O t 1.3077 0.3847 2.3077 c 1.0431 0.2509 --- i 0.2645 0.1337 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 2.6153 2.0863 0.5291 2. O 1.6923 1.2941 0.3983 3. O 1.6923 1.2941 0.3983 $NRTSTR STR ! Wgt = 34.15% LONE 1 2 2 2 3 2 END BOND S 1 2 S 1 3 S 2 3 END END STR ! Wgt = 30.89% LONE 1 1 2 2 3 3 END BOND D 1 2 S 1 3 END END STR ! Wgt = 30.89% LONE 1 1 2 3 3 2 END BOND S 1 2 D 1 3 END END $END Maximum scratch memory used by NBO was 1035783 words (7.90 MB) Maximum scratch memory used by G09NBO was 18623 words (0.14 MB) Read Unf file /scratch/webmo-13362/286475/Gau-15018.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title O3 NAtoms= 3 NBasis= 45 NBsUse= 45 ICharg= 0 Multip= 1 NE= 24 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= 3 LenBuf= 4000 N= 3 0 0 0 0 Recovered energy= -225.406453629 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\O3\ZDANOVSKAIA\24-Aug-2018\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\O3 \\0,1\O\O,1,1.264368111\O,1,1.264368111,2,117.9187494\\Version=EM64L-G 09RevD.01\State=1-A1\HF=-225.4064536\RMSD=2.301e-09\Dipole=-0.2071904, 0.,-0.1246926\Quadrupole=-0.2524873,0.9420345,-0.6895473,0.,0.4124049, 0.\PG=C02V [C2(O1),SGV(O2)]\\@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 1.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 24 19:04:37 2018.