Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5028. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 27-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bd817\Desktop\1styearlab\BDallos_01335654_o2_optf_pop. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -2.56966 -1.96594 0. O -1.95046 -1.84211 0. Add virtual bond connecting atoms O2 and O1 Dist= 1.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.6315 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.569659 -1.965944 0.000000 2 8 0 -1.950464 -1.842105 0.000000 --------------------------------------------------------------------- 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 0.315729 2 8 0 0.000000 0.000000 -0.315729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 158.4809224 158.4809224 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 53.6336023414 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= 30 RedAO= T EigKep= 4.63D-04 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (PIU) (PIU) (SGG) (SGU) (PIG) Virtual (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. 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) = -147.409301340 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.9331 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) Virtual (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (?A) (?A) (?A) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.51194 -19.42337 -1.95722 -1.04032 -1.00826 Alpha occ. eigenvalues -- -0.68208 -0.63346 0.11472 Alpha virt. eigenvalues -- 0.18403 0.54169 0.56783 0.58328 0.60501 Alpha virt. eigenvalues -- 0.66205 0.96446 0.97084 1.32539 1.32696 Alpha virt. eigenvalues -- 1.38052 2.18090 2.21261 2.21771 2.29519 Alpha virt. eigenvalues -- 2.29954 2.65639 3.16153 3.26368 3.28317 Alpha virt. eigenvalues -- 4.08272 6.04698 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -19.51194 -19.42337 -1.95722 -1.04032 -1.00826 1 1 O 1S 0.69674 0.70567 0.24457 0.00000 0.00000 2 2S 0.01497 0.03225 -0.26357 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.51666 4 2PY 0.00000 0.00000 0.00000 0.51324 0.00000 5 2PZ -0.00883 -0.01389 0.36624 0.00000 0.00000 6 3S 0.00708 0.07622 -0.09832 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.09613 8 3PY 0.00000 0.00000 0.00000 0.09675 0.00000 9 3PZ -0.00287 -0.02074 0.04331 0.00000 0.00000 10 4XX -0.00793 -0.00960 0.03332 0.00000 0.00000 11 4YY -0.00790 -0.00966 0.02590 0.00000 0.00000 12 4ZZ 0.00124 -0.00256 -0.09227 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.04422 15 4YZ 0.00000 0.00000 0.00000 -0.05057 0.00000 16 2 O 1S 0.69674 -0.70567 0.24457 0.00000 0.00000 17 2S 0.01497 -0.03225 -0.26357 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.51666 19 2PY 0.00000 0.00000 0.00000 0.51324 0.00000 20 2PZ 0.00883 -0.01389 -0.36624 0.00000 0.00000 21 3S 0.00708 -0.07622 -0.09832 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.09613 23 3PY 0.00000 0.00000 0.00000 0.09675 0.00000 24 3PZ 0.00287 -0.02074 -0.04331 0.00000 0.00000 25 4XX -0.00793 0.00960 0.03332 0.00000 0.00000 26 4YY -0.00790 0.00966 0.02590 0.00000 0.00000 27 4ZZ 0.00124 0.00256 -0.09227 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.04422 30 4YZ 0.00000 0.00000 0.00000 0.05057 0.00000 6 7 8 9 10 (SGG)--O (SGU)--O (PIG)--O (PIG)--V (PIU)--V Eigenvalues -- -0.68208 -0.63346 0.11472 0.18403 0.54169 1 1 O 1S -0.02635 -0.14609 0.00000 0.00000 0.00000 2 2S 0.21411 0.30126 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.52156 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.50876 -0.44186 5 2PZ 0.49704 0.28165 0.00000 0.00000 0.00000 6 3S 0.33050 0.61154 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.01085 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 1.03733 0.61205 9 3PZ 0.14783 0.07656 0.00000 0.00000 0.00000 10 4XX 0.02235 0.00286 0.00000 0.00000 0.00000 11 4YY 0.02949 0.01194 0.00000 0.00000 0.00000 12 4ZZ -0.09298 -0.02716 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00747 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00636 0.07650 16 2 O 1S -0.02635 0.14609 0.00000 0.00000 0.00000 17 2S 0.21411 -0.30126 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 -0.52156 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.50876 -0.44186 20 2PZ -0.49704 0.28165 0.00000 0.00000 0.00000 21 3S 0.33050 -0.61154 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -1.01085 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -1.03733 0.61205 24 3PZ -0.14783 0.07656 0.00000 0.00000 0.00000 25 4XX 0.02235 -0.00286 0.00000 0.00000 0.00000 26 4YY 0.02949 -0.01194 0.00000 0.00000 0.00000 27 4ZZ -0.09298 0.02716 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00747 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00636 -0.07650 11 12 13 14 15 (PIU)--V (SGU)--V (SGG)--V (SGG)--V (PIG)--V Eigenvalues -- 0.56783 0.58328 0.60501 0.66205 0.96446 1 1 O 1S 0.00000 -0.06101 0.02719 0.00608 0.00000 2 2S 0.00000 0.27807 -0.23878 0.64868 0.00000 3 2PX -0.44059 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.56610 5 2PZ 0.00000 0.12391 -0.34618 -0.03522 0.00000 6 3S 0.00000 15.25474 0.99516 -0.85495 0.00000 7 3PX 0.61165 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.87009 9 3PZ 0.00000 -5.54776 1.04936 1.01017 0.00000 10 4XX 0.00000 -0.03583 -0.13252 0.21471 0.00000 11 4YY 0.00000 -0.02908 -0.13968 0.19103 0.00000 12 4ZZ 0.00000 0.08820 -0.41661 0.36594 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.07912 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.34940 16 2 O 1S 0.00000 0.06101 0.02719 0.00608 0.00000 17 2S 0.00000 -0.27807 -0.23878 0.64868 0.00000 18 2PX -0.44059 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.56610 20 2PZ 0.00000 0.12391 0.34618 0.03522 0.00000 21 3S 0.00000 -15.25474 0.99516 -0.85495 0.00000 22 3PX 0.61165 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -1.87009 24 3PZ 0.00000 -5.54776 -1.04936 -1.01017 0.00000 25 4XX 0.00000 0.03583 -0.13252 0.21471 0.00000 26 4YY 0.00000 0.02908 -0.13968 0.19103 0.00000 27 4ZZ 0.00000 -0.08820 -0.41661 0.36594 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.07912 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.34940 16 17 18 19 20 (PIG)--V (DLTG)-- (DLTG)-- (SGU)--V (PIU)--V Eigenvalues -- 0.97084 1.32539 1.32696 1.38052 2.18090 1 1 O 1S 0.00000 0.00000 0.00714 -0.09199 0.00000 2 2S 0.00000 0.00000 0.01322 -1.04531 0.00000 3 2PX -0.56012 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.44036 5 2PZ 0.00000 0.00000 -0.00560 -0.52070 0.00000 6 3S 0.00000 0.00000 -0.03643 22.42338 0.00000 7 3PX 1.88414 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.10535 9 3PZ 0.00000 0.00000 0.04672 -6.61963 0.00000 10 4XX 0.00000 0.00000 -0.46957 -0.29149 0.00000 11 4YY 0.00000 0.00000 0.50872 -0.27706 0.00000 12 4ZZ 0.00000 0.00000 0.00693 -0.29719 0.00000 13 4XY 0.00000 0.56509 0.00000 0.00000 0.00000 14 4XZ -0.34637 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.77137 16 2 O 1S 0.00000 0.00000 0.00714 0.09199 0.00000 17 2S 0.00000 0.00000 0.01322 1.04531 0.00000 18 2PX 0.56012 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.44036 20 2PZ 0.00000 0.00000 0.00560 -0.52070 0.00000 21 3S 0.00000 0.00000 -0.03643 -22.42338 0.00000 22 3PX -1.88414 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.10535 24 3PZ 0.00000 0.00000 -0.04672 -6.61963 0.00000 25 4XX 0.00000 0.00000 -0.46957 0.29149 0.00000 26 4YY 0.00000 0.00000 0.50872 0.27706 0.00000 27 4ZZ 0.00000 0.00000 0.00693 0.29719 0.00000 28 4XY 0.00000 0.56509 0.00000 0.00000 0.00000 29 4XZ -0.34637 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.77137 21 22 23 24 25 (PIU)--V V V V (SGG)--V Eigenvalues -- 2.21261 2.21771 2.29519 2.29954 2.65639 1 1 O 1S 0.00000 0.07950 0.00000 0.01765 0.33109 2 2S 0.00000 -0.40578 0.00000 -0.05582 0.66936 3 2PX 0.43763 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.20724 0.00000 0.03603 0.03244 6 3S 0.00000 16.24691 0.00000 2.19614 -1.13555 7 3PX -0.10820 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -5.18127 0.00000 -0.71150 1.28212 10 4XX 0.00000 -0.42235 0.00000 -0.99275 1.00140 11 4YY 0.00000 -0.71399 0.00000 0.84268 0.98713 12 4ZZ 0.00000 0.69635 0.00000 0.12095 -0.47788 13 4XY 0.00000 0.00000 1.07306 0.00000 0.00000 14 4XZ 0.77150 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.07950 0.00000 -0.01765 0.33109 17 2S 0.00000 0.40578 0.00000 0.05582 0.66936 18 2PX 0.43763 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.20724 0.00000 0.03603 -0.03244 21 3S 0.00000 -16.24691 0.00000 -2.19614 -1.13555 22 3PX -0.10820 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -5.18127 0.00000 -0.71150 -1.28212 25 4XX 0.00000 0.42235 0.00000 0.99275 1.00140 26 4YY 0.00000 0.71399 0.00000 -0.84268 0.98713 27 4ZZ 0.00000 -0.69635 0.00000 -0.12095 -0.47788 28 4XY 0.00000 0.00000 -1.07306 0.00000 0.00000 29 4XZ -0.77150 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (SGG)--V (PIG)--V (PIG)--V (SGU)--V (SGU)--V Eigenvalues -- 3.16153 3.26368 3.28317 4.08272 6.04698 1 1 O 1S -0.01635 0.00000 0.00000 -0.43843 0.32514 2 2S -1.66335 0.00000 0.00000 -0.42642 3.02866 3 2PX 0.00000 0.00000 -1.21462 0.00000 0.00000 4 2PY 0.00000 -1.21727 0.00000 0.00000 0.00000 5 2PZ -0.43977 0.00000 0.00000 -0.08255 -2.08248 6 3S -0.79101 0.00000 0.00000 19.56703 2.90865 7 3PX 0.00000 0.00000 -1.30575 0.00000 0.00000 8 3PY 0.00000 -1.30518 0.00000 0.00000 0.00000 9 3PZ -0.80864 0.00000 0.00000 -5.17465 -1.14584 10 4XX 0.27058 0.00000 0.00000 -1.69251 -0.35510 11 4YY 0.26650 0.00000 0.00000 -1.67847 -0.35491 12 4ZZ 1.94646 0.00000 0.00000 -1.08057 1.00220 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 1.49823 0.00000 0.00000 15 4YZ 0.00000 1.49753 0.00000 0.00000 0.00000 16 2 O 1S -0.01635 0.00000 0.00000 0.43843 -0.32514 17 2S -1.66335 0.00000 0.00000 0.42642 -3.02866 18 2PX 0.00000 0.00000 1.21462 0.00000 0.00000 19 2PY 0.00000 1.21727 0.00000 0.00000 0.00000 20 2PZ 0.43977 0.00000 0.00000 -0.08255 -2.08248 21 3S -0.79101 0.00000 0.00000 -19.56703 -2.90865 22 3PX 0.00000 0.00000 1.30575 0.00000 0.00000 23 3PY 0.00000 1.30518 0.00000 0.00000 0.00000 24 3PZ 0.80864 0.00000 0.00000 -5.17465 -1.14584 25 4XX 0.27058 0.00000 0.00000 1.69251 0.35510 26 4YY 0.26650 0.00000 0.00000 1.67847 0.35491 27 4ZZ 1.94646 0.00000 0.00000 1.08057 -1.00220 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 1.49823 0.00000 0.00000 30 4YZ 0.00000 1.49753 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.13054 2 2S -0.16185 0.41467 3 2PX 0.00000 0.00000 1.07791 4 2PY 0.00000 0.00000 0.00000 0.52683 5 2PZ 0.03875 0.18833 0.00000 0.00000 0.92156 6 3S -0.12675 0.56694 0.00000 0.00000 0.59878 7 3PX 0.00000 0.00000 1.15376 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09932 0.00000 9 3PZ -0.04224 0.08518 0.00000 0.00000 0.22243 10 4XX -0.01031 -0.00712 0.00000 0.00000 0.04864 11 4YY -0.01702 0.00531 0.00000 0.00000 0.05542 12 4ZZ -0.03418 -0.00766 0.00000 0.00000 -0.17526 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03789 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.05191 0.00000 16 2 O 1S 0.05328 -0.07683 0.00000 0.00000 0.24253 17 2S -0.07683 0.04748 0.00000 0.00000 -0.14928 18 2PX 0.00000 0.00000 -0.01018 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.52683 0.00000 20 2PZ -0.24253 0.14928 0.00000 0.00000 -0.60348 21 3S 0.01546 -0.17981 0.00000 0.00000 -0.08596 22 3PX 0.00000 0.00000 -0.95510 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09932 0.00000 24 3PZ -0.06103 0.00440 0.00000 0.00000 -0.13502 25 4XX 0.01846 -0.00933 0.00000 0.00000 0.04488 26 4YY 0.01723 -0.00784 0.00000 0.00000 0.04143 27 4ZZ -0.04282 0.02539 0.00000 0.00000 -0.14481 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.05348 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.05191 0.00000 6 7 8 9 10 6 3S 0.99748 7 3PX 0.00000 2.06211 8 3PY 0.00000 0.00000 0.01872 9 3PZ 0.17964 0.00000 0.00000 0.06006 10 4XX 0.01015 0.00000 0.00000 0.01038 0.00355 11 4YY 0.02742 0.00000 0.00000 0.01324 0.00342 12 4ZZ -0.07690 0.00000 0.00000 -0.03954 -0.01043 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00661 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00979 0.00000 0.00000 16 2 O 1S 0.01546 0.00000 0.00000 0.06103 0.01846 17 2S -0.17981 0.00000 0.00000 -0.00440 -0.00933 18 2PX 0.00000 -0.95510 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.09932 0.00000 0.00000 20 2PZ 0.08596 0.00000 0.00000 -0.13502 -0.04488 21 3S -0.52168 0.00000 0.00000 -0.00132 0.00607 22 3PX 0.00000 -2.02515 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.01872 0.00000 0.00000 24 3PZ 0.00132 0.00000 0.00000 -0.03489 -0.00870 25 4XX 0.00607 0.00000 0.00000 0.00870 0.00314 26 4YY 0.00115 0.00000 0.00000 0.00878 0.00292 27 4ZZ -0.00969 0.00000 0.00000 -0.03144 -0.01022 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02361 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00979 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00368 12 4ZZ -0.01088 0.03581 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00402 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00511 16 2 O 1S 0.01723 -0.04282 0.00000 0.00000 0.00000 17 2S -0.00784 0.02539 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.05348 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.05191 20 2PZ -0.04143 0.14481 0.00000 0.00000 0.00000 21 3S 0.00115 -0.00969 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.02361 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00979 24 3PZ -0.00878 0.03144 0.00000 0.00000 0.00000 25 4XX 0.00292 -0.01022 0.00000 0.00000 0.00000 26 4YY 0.00273 -0.00968 0.00000 0.00000 0.00000 27 4ZZ -0.00968 0.03283 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00380 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00511 16 17 18 19 20 16 2 O 1S 2.13054 17 2S -0.16185 0.41467 18 2PX 0.00000 0.00000 1.07791 19 2PY 0.00000 0.00000 0.00000 0.52683 20 2PZ -0.03875 -0.18833 0.00000 0.00000 0.92156 21 3S -0.12675 0.56694 0.00000 0.00000 -0.59878 22 3PX 0.00000 0.00000 1.15376 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09932 0.00000 24 3PZ 0.04224 -0.08518 0.00000 0.00000 0.22243 25 4XX -0.01031 -0.00712 0.00000 0.00000 -0.04864 26 4YY -0.01702 0.00531 0.00000 0.00000 -0.05542 27 4ZZ -0.03418 -0.00766 0.00000 0.00000 0.17526 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03789 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.05191 0.00000 21 22 23 24 25 21 3S 0.99748 22 3PX 0.00000 2.06211 23 3PY 0.00000 0.00000 0.01872 24 3PZ -0.17964 0.00000 0.00000 0.06006 25 4XX 0.01015 0.00000 0.00000 -0.01038 0.00355 26 4YY 0.02742 0.00000 0.00000 -0.01324 0.00342 27 4ZZ -0.07690 0.00000 0.00000 0.03954 -0.01043 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00661 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00979 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00368 27 4ZZ -0.01088 0.03581 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00402 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00511 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.13054 2 2S -0.03782 0.41467 3 2PX 0.00000 0.00000 1.07791 4 2PY 0.00000 0.00000 0.00000 0.52683 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.92156 6 3S -0.02120 0.43294 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.57864 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04981 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11155 10 4XX -0.00035 -0.00390 0.00000 0.00000 0.00000 11 4YY -0.00057 0.00290 0.00000 0.00000 0.00000 12 4ZZ -0.00115 -0.00419 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00014 -0.00931 0.00000 0.00000 -0.04663 17 2S -0.00931 0.02469 0.00000 0.00000 0.07494 18 2PX 0.00000 0.00000 -0.00377 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.19516 0.00000 20 2PZ -0.04663 0.07494 0.00000 0.00000 0.17266 21 3S 0.00178 -0.10187 0.00000 0.00000 0.01959 22 3PX 0.00000 0.00000 -0.35112 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03651 0.00000 24 3PZ -0.00845 0.00240 0.00000 0.00000 -0.01882 25 4XX 0.00022 -0.00273 0.00000 0.00000 -0.00993 26 4YY 0.00021 -0.00229 0.00000 0.00000 -0.00917 27 4ZZ -0.01203 0.01737 0.00000 0.00000 0.00335 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03097 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03006 0.00000 6 7 8 9 10 6 3S 0.99748 7 3PX 0.00000 2.06211 8 3PY 0.00000 0.00000 0.01872 9 3PZ 0.00000 0.00000 0.00000 0.06006 10 4XX 0.00710 0.00000 0.00000 0.00000 0.00355 11 4YY 0.01917 0.00000 0.00000 0.00000 0.00114 12 4ZZ -0.05375 0.00000 0.00000 0.00000 -0.00348 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 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00178 0.00000 0.00000 -0.00845 0.00022 17 2S -0.10187 0.00000 0.00000 0.00240 -0.00273 18 2PX 0.00000 -0.35112 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.03651 0.00000 0.00000 20 2PZ 0.01959 0.00000 0.00000 -0.01882 -0.00993 21 3S -0.43045 0.00000 0.00000 0.00068 0.00318 22 3PX 0.00000 -1.67098 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.01545 0.00000 0.00000 24 3PZ 0.00068 0.00000 0.00000 -0.01772 -0.00423 25 4XX 0.00318 0.00000 0.00000 -0.00423 0.00178 26 4YY 0.00060 0.00000 0.00000 -0.00427 0.00055 27 4ZZ -0.00607 0.00000 0.00000 0.00793 -0.00412 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00671 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00278 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00368 12 4ZZ -0.00363 0.03581 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00402 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00511 16 2 O 1S 0.00021 -0.01203 0.00000 0.00000 0.00000 17 2S -0.00229 0.01737 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.03097 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.03006 20 2PZ -0.00917 0.00335 0.00000 0.00000 0.00000 21 3S 0.00060 -0.00607 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00671 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00278 24 3PZ -0.00427 0.00793 0.00000 0.00000 0.00000 25 4XX 0.00055 -0.00412 0.00000 0.00000 0.00000 26 4YY 0.00155 -0.00391 0.00000 0.00000 0.00000 27 4ZZ -0.00391 0.01250 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00030 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 16 17 18 19 20 16 2 O 1S 2.13054 17 2S -0.03782 0.41467 18 2PX 0.00000 0.00000 1.07791 19 2PY 0.00000 0.00000 0.00000 0.52683 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.92156 21 3S -0.02120 0.43294 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.57864 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04981 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11155 25 4XX -0.00035 -0.00390 0.00000 0.00000 0.00000 26 4YY -0.00057 0.00290 0.00000 0.00000 0.00000 27 4ZZ -0.00115 -0.00419 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.99748 22 3PX 0.00000 2.06211 23 3PY 0.00000 0.00000 0.01872 24 3PZ 0.00000 0.00000 0.00000 0.06006 25 4XX 0.00710 0.00000 0.00000 0.00000 0.00355 26 4YY 0.01917 0.00000 0.00000 0.00000 0.00114 27 4ZZ -0.05375 0.00000 0.00000 0.00000 -0.00348 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 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00368 27 4ZZ -0.00363 0.03581 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00402 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00511 Gross orbital populations: 1 1 1 O 1S 1.99539 2 2S 0.80781 3 2PX 1.33263 4 2PY 0.83837 5 2PZ 1.21910 6 3S 0.86918 7 3PX 0.62537 8 3PY 0.12327 9 3PZ 0.12913 10 4XX -0.01122 11 4YY 0.00596 12 4ZZ -0.01536 13 4XY 0.00000 14 4XZ 0.04200 15 4YZ 0.03836 16 2 O 1S 1.99539 17 2S 0.80781 18 2PX 1.33263 19 2PY 0.83837 20 2PZ 1.21910 21 3S 0.86918 22 3PX 0.62537 23 3PY 0.12327 24 3PZ 0.12913 25 4XX -0.01122 26 4YY 0.00596 27 4ZZ -0.01536 28 4XY 0.00000 29 4XZ 0.04200 30 4YZ 0.03836 Condensed to atoms (all electrons): 1 2 1 O 10.408473 -2.408473 2 O -2.408473 10.408473 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): = 26.7791 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= -9.9448 YY= -7.3885 ZZ= -11.0246 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4921 YY= 2.0641 ZZ= -1.5720 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= -6.8466 YYYY= -3.6775 ZZZZ= -13.7771 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.7540 XXZZ= -4.5339 YYZZ= -2.7861 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.363360234138D+01 E-N=-4.613053986054D+02 KE= 1.579728352929D+02 Symmetry AG KE= 7.563401761356D+01 Symmetry B1G KE= 1.474209489239D-31 Symmetry B2G KE= 5.440900025806D+00 Symmetry B3G KE= 5.165567951385D-31 Symmetry AU KE= 1.722429696780D-31 Symmetry B1U KE= 6.491575880625D+01 Symmetry B2U KE= 5.981528774230D+00 Symmetry B3U KE= 6.000630073030D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.511944 28.579794 2 (SGU)--O -19.423366 29.293719 3 (SGG)--O -1.957217 6.387047 4 (PIU)--O -1.040319 2.990764 5 (PIU)--O -1.008259 3.000315 6 (SGG)--O -0.682083 2.850168 7 (SGU)--O -0.633459 3.164160 8 (PIG)--O 0.114718 2.720450 9 (PIG)--V 0.184033 2.638529 10 (PIU)--V 0.541685 2.033259 11 (PIU)--V 0.567834 2.031730 12 (SGU)--V 0.583277 1.544431 13 (SGG)--V 0.605006 1.857825 14 (SGG)--V 0.662049 1.517552 15 (PIG)--V 0.964460 3.385314 16 (PIG)--V 0.970841 3.325127 17 (DLTG)--V 1.325392 2.635355 18 (DLTG)--V 1.326963 2.635805 19 (SGU)--V 1.380517 2.993224 20 (PIU)--V 2.180904 3.902333 21 (PIU)--V 2.212614 3.894312 22 V 2.217708 4.519789 23 V 2.295195 3.393684 24 V 2.299540 3.432140 25 (SGG)--V 2.656386 7.062873 26 (SGG)--V 3.161531 5.913743 27 (PIG)--V 3.263678 7.333141 28 (PIG)--V 3.283167 7.311407 29 (SGU)--V 4.082723 11.747423 30 (SGU)--V 6.046985 15.125445 Total kinetic energy from orbitals= 1.579728352929D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99925 -18.45708 2 O 1 S Val( 2S) 1.37287 -0.44514 3 O 1 S Ryd( 3S) 0.03018 1.52200 4 O 1 S Ryd( 4S) 0.00001 3.01288 5 O 1 px Val( 2p) 1.81687 -0.34791 6 O 1 px Ryd( 3p) 0.17405 0.71098 7 O 1 py Val( 2p) 0.97454 -0.32842 8 O 1 py Ryd( 3p) 0.02017 0.69542 9 O 1 pz Val( 2p) 1.56560 -0.37917 10 O 1 pz Ryd( 3p) 0.01646 0.78038 11 O 1 dxy Ryd( 3d) 0.00000 1.81029 12 O 1 dxz Ryd( 3d) 0.00909 2.70739 13 O 1 dyz Ryd( 3d) 0.00529 2.68021 14 O 1 dx2y2 Ryd( 3d) 0.00013 1.81202 15 O 1 dz2 Ryd( 3d) 0.01550 3.56142 16 O 2 S Cor( 1S) 1.99925 -18.45708 17 O 2 S Val( 2S) 1.37287 -0.44514 18 O 2 S Ryd( 3S) 0.03018 1.52200 19 O 2 S Ryd( 4S) 0.00001 3.01288 20 O 2 px Val( 2p) 1.81687 -0.34791 21 O 2 px Ryd( 3p) 0.17405 0.71098 22 O 2 py Val( 2p) 0.97454 -0.32842 23 O 2 py Ryd( 3p) 0.02017 0.69542 24 O 2 pz Val( 2p) 1.56560 -0.37917 25 O 2 pz Ryd( 3p) 0.01646 0.78038 26 O 2 dxy Ryd( 3d) 0.00000 1.81029 27 O 2 dxz Ryd( 3d) 0.00909 2.70739 28 O 2 dyz Ryd( 3d) 0.00529 2.68021 29 O 2 dx2y2 Ryd( 3d) 0.00013 1.81202 30 O 2 dz2 Ryd( 3d) 0.01550 3.56142 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99925 5.72988 0.27087 8.00000 O 2 0.00000 1.99925 5.72988 0.27087 8.00000 ======================================================================= * Total * 0.00000 3.99851 11.45976 0.54174 16.00000 Natural Population -------------------------------------------------------- Core 3.99851 ( 99.9626% of 4) Valence 11.45976 ( 95.4980% of 12) Natural Minimal Basis 15.45826 ( 96.6141% of 16) Natural Rydberg Basis 0.54174 ( 3.3859% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.37)2p( 4.36)3S( 0.03)3p( 0.21)3d( 0.03) O 2 [core]2S( 1.37)2p( 4.36)3S( 0.03)3p( 0.21)3d( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.95820 0.04180 2 4 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 2 has been relabelled BD* NBO 4 has been relabelled BD* NBO 28 has been relabelled BD NBO 30 has been relabelled BD -------------------------------------------------------- Core 3.99850 ( 99.963% of 4) Valence Lewis 7.98236 ( 66.520% of 12) ================== ============================ Total Lewis 11.98086 ( 74.880% of 16) ----------------------------------------------------- Valence non-Lewis 3.98867 ( 24.929% of 16) Rydberg non-Lewis 0.03047 ( 0.190% of 16) ================== ============================ Total non-Lewis 4.01914 ( 25.120% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 62.09%)p 0.60( 37.20%)d 0.01( 0.71%) 0.0000 0.7789 0.1191 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6027 0.0934 0.0000 0.0000 0.0000 -0.0078 0.0838 ( 50.00%) 0.7071* O 2 s( 62.09%)p 0.60( 37.20%)d 0.01( 0.71%) 0.0000 0.7789 0.1191 0.0000 0.0000 0.0000 0.0000 0.0000 0.6027 -0.0934 0.0000 0.0000 0.0000 -0.0078 0.0838 2. (1.99434) BD*( 2) O 1 - O 2 ( 92.17%) 0.9601* O 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9816 0.1899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 0.0000 0.0000 0.0000 ( 7.83%) -0.2797* O 2 s( 0.00%)p 1.00( 94.15%)d 0.06( 5.85%) 0.0000 0.0000 0.0000 0.0000 -0.0637 0.9682 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2419 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9872 -0.1420 0.0000 0.0000 0.0000 0.0000 -0.0727 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9872 -0.1420 0.0000 0.0000 0.0000 0.0000 0.0727 0.0000 0.0000 4. (1.99434) BD*( 4) O 1 - O 2 ( 7.83%) 0.2797* O 1 s( 0.00%)p 1.00( 94.17%)d 0.06( 5.83%) 0.0000 0.0000 0.0000 0.0000 0.1886 -0.9519 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2416 0.0000 0.0000 0.0000 ( 92.17%) -0.9601* O 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.9976 -0.0688 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0124 0.0000 0.0000 0.0000 5. (1.99925) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99925) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98551) LP ( 1) O 1 s( 39.14%)p 1.55( 60.56%)d 0.01( 0.30%) -0.0006 0.6211 -0.0747 0.0000 0.0000 0.0000 0.0000 0.0000 0.7780 -0.0152 0.0000 0.0000 0.0000 -0.0056 -0.0549 8. (1.98551) LP ( 1) O 2 s( 39.14%)p 1.55( 60.56%)d 0.01( 0.30%) -0.0006 0.6211 -0.0747 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7780 0.0152 0.0000 0.0000 0.0000 -0.0056 -0.0549 9. (0.01505) RY*( 1) O 1 s( 33.01%)p 1.53( 50.53%)d 0.50( 16.46%) 0.0000 -0.0856 0.5681 0.0020 0.0000 0.0000 0.0000 0.0000 0.1651 0.6914 0.0000 0.0000 0.0000 0.0048 0.4056 10. (0.00017) RY*( 2) O 1 s( 36.75%)p 1.37( 50.44%)d 0.35( 12.81%) 0.0000 0.0063 0.5957 -0.1125 0.0000 0.0000 0.0000 0.0000 0.0633 -0.7074 0.0000 0.0000 0.0000 0.0900 0.3464 11. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 4) O 1 s( 99.18%)p 0.01( 0.66%)d 0.00( 0.16%) 13. (0.00000) RY*( 5) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00( 5.87%)d16.04( 94.13%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 16. (0.00001) RY*( 8) O 1 s( 0.69%)p 0.53( 0.36%)d99.99( 98.94%) 17. (0.00001) RY*( 9) O 1 s( 29.14%)p 0.01( 0.25%)d 2.42( 70.62%) 18. (0.01505) RY*( 1) O 2 s( 33.01%)p 1.53( 50.53%)d 0.50( 16.46%) 0.0000 -0.0856 0.5681 0.0020 0.0000 0.0000 0.0000 0.0000 -0.1651 -0.6914 0.0000 0.0000 0.0000 0.0048 0.4056 19. (0.00017) RY*( 2) O 2 s( 36.75%)p 1.37( 50.44%)d 0.35( 12.81%) 0.0000 0.0063 0.5957 -0.1125 0.0000 0.0000 0.0000 0.0000 -0.0633 0.7074 0.0000 0.0000 0.0000 0.0900 0.3464 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4) O 2 s( 99.18%)p 0.01( 0.66%)d 0.00( 0.16%) 22. (0.00000) RY*( 5) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00( 5.87%)d16.04( 94.13%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 25. (0.00001) RY*( 8) O 2 s( 0.69%)p 0.53( 0.36%)d99.99( 98.94%) 26. (0.00001) RY*( 9) O 2 s( 29.14%)p 0.01( 0.25%)d 2.42( 70.62%) 27. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 62.09%)p 0.60( 37.20%)d 0.01( 0.71%) ( 50.00%) -0.7071* O 2 s( 62.09%)p 0.60( 37.20%)d 0.01( 0.71%) 28. (0.00566) BD ( 2) O 1 - O 2 ( 7.83%) 0.2797* O 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.9816 -0.1899 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0181 0.0000 0.0000 0.0000 ( 92.17%) 0.9601* O 2 s( 0.00%)p 1.00( 94.15%)d 0.06( 5.85%) 0.0000 0.0000 0.0000 0.0000 0.0637 -0.9682 0.0000 0.0000 0.0000 0.0000 0.0000 0.2419 0.0000 0.0000 0.0000 29. (0.00000) BD*( 3) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 30. (0.00566) BD ( 4) O 1 - O 2 ( 92.17%) 0.9601* O 1 s( 0.00%)p 1.00( 94.17%)d 0.06( 5.83%) 0.0000 0.0000 0.0000 0.0000 0.1886 -0.9519 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2416 0.0000 0.0000 0.0000 ( 7.83%) 0.2797* O 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.9976 -0.0688 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0124 0.0000 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD*( 2) O 1 - O 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) O 1 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 4. BD*( 4) O 1 - O 2 180.0 0.0 90.0 180.0 90.0 90.0 180.0 90.0 7. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 1) O 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) O 1 - O 2 / 9. RY*( 1) O 1 2.60 4.53 0.097 1. BD ( 1) O 1 - O 2 / 18. RY*( 1) O 2 2.60 4.53 0.097 2. BD*( 2) O 1 - O 2 / 28. BD ( 2) O 1 - O 2 2.09 1.26 0.046 2. BD*( 2) O 1 - O 2 / 30. BD ( 4) O 1 - O 2 4.68 1.30 0.070 4. BD*( 4) O 1 - O 2 / 2. BD*( 2) O 1 - O 2 29.20 0.08 0.558 4. BD*( 4) O 1 - O 2 / 28. BD ( 2) O 1 - O 2 4.80 1.34 0.072 4. BD*( 4) O 1 - O 2 / 30. BD ( 4) O 1 - O 2 1.91 1.38 0.046 5. CR ( 1) O 1 / 9. RY*( 1) O 1 0.69 19.67 0.104 5. CR ( 1) O 1 / 10. RY*( 2) O 1 1.39 19.71 0.148 5. CR ( 1) O 1 / 18. RY*( 1) O 2 14.08 19.67 0.472 5. CR ( 1) O 1 / 19. RY*( 2) O 2 0.93 19.71 0.121 6. CR ( 1) O 2 / 9. RY*( 1) O 1 14.08 19.67 0.472 6. CR ( 1) O 2 / 10. RY*( 2) O 1 0.93 19.71 0.121 6. CR ( 1) O 2 / 18. RY*( 1) O 2 0.69 19.67 0.104 6. CR ( 1) O 2 / 19. RY*( 2) O 2 1.39 19.71 0.148 7. LP ( 1) O 1 / 9. RY*( 1) O 1 0.82 2.17 0.038 7. LP ( 1) O 1 / 10. RY*( 2) O 1 1.19 2.21 0.046 7. LP ( 1) O 1 / 18. RY*( 1) O 2 26.42 2.17 0.214 7. LP ( 1) O 1 / 19. RY*( 2) O 2 2.21 2.21 0.063 7. LP ( 1) O 1 / 21. RY*( 4) O 2 1.19 3.89 0.061 7. LP ( 1) O 1 / 27. BD*( 1) O 1 - O 2 0.65 4.84 0.050 8. LP ( 1) O 2 / 9. RY*( 1) O 1 26.42 2.17 0.214 8. LP ( 1) O 2 / 10. RY*( 2) O 1 2.21 2.21 0.063 8. LP ( 1) O 2 / 12. RY*( 4) O 1 1.19 3.89 0.061 8. LP ( 1) O 2 / 18. RY*( 1) O 2 0.82 2.17 0.038 8. LP ( 1) O 2 / 19. RY*( 2) O 2 1.19 2.21 0.046 8. LP ( 1) O 2 / 27. BD*( 1) O 1 - O 2 0.65 4.84 0.050 28. BD ( 2) O 1 - O 2 / 30. BD ( 4) O 1 - O 2 15.63 0.04 0.301 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2) 1. BD ( 1) O 1 - O 2 2.00000 -3.31267 9(g),18(g) 2. BD*( 2) O 1 - O 2 1.99434 -0.40513 4(g),30(g),28(g) 3. BD ( 3) O 1 - O 2 2.00000 -1.04032 4. BD*( 4) O 1 - O 2 1.99434 -0.48088 2(g),28(g),30(g) 5. CR ( 1) O 1 1.99925 -18.45983 18(v),10(g),19(v),9(g) 6. CR ( 1) O 2 1.99925 -18.45983 9(v),19(g),10(v),18(g) 7. LP ( 1) O 1 1.98551 -0.96004 18(v),19(v),10(g),21(v),9(g) 27(g) 8. LP ( 1) O 2 1.98551 -0.96004 9(v),10(v),19(g),12(v),18(g) 27(g) 9. RY*( 1) O 1 0.01505 1.21235 10. RY*( 2) O 1 0.00017 1.25244 11. RY*( 3) O 1 0.00000 0.66199 12. RY*( 4) O 1 0.00000 2.93386 13. RY*( 5) O 1 0.00000 1.81029 14. RY*( 6) O 1 0.00000 2.63463 15. RY*( 7) O 1 0.00000 2.66078 16. RY*( 8) O 1 0.00001 1.80513 17. RY*( 9) O 1 0.00001 3.33954 18. RY*( 1) O 2 0.01505 1.21235 19. RY*( 2) O 2 0.00017 1.25244 20. RY*( 3) O 2 0.00000 0.66199 21. RY*( 4) O 2 0.00000 2.93386 22. RY*( 5) O 2 0.00000 1.81029 23. RY*( 6) O 2 0.00000 2.63463 24. RY*( 7) O 2 0.00000 2.66078 25. RY*( 8) O 2 0.00001 1.80513 26. RY*( 9) O 2 0.00001 3.33954 27. BD*( 1) O 1 - O 2 0.00000 3.88040 28. BD ( 2) O 1 - O 2 0.00566 0.85827 29. BD*( 3) O 1 - O 2 0.00000 0.48923 30. BD ( 4) O 1 - O 2 0.00566 0.89940 ------------------------------- Total Lewis 11.98086 ( 74.8803%) Valence non-Lewis 3.98867 ( 24.9292%) Rydberg non-Lewis 0.03047 ( 0.1905%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -10.351411142 -2.070282095 0.000000000 2 8 10.351411142 2.070282095 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 10.351411142 RMS 6.094745841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 10.556409455 RMS 10.556409455 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 17.34000 ITU= 0 Eigenvalues --- 17.34000 RFO step: Lambda=-4.99040558D+00 EMin= 1.73400000D+01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.19328 10.55641 0.00000 0.30000 0.30000 1.49328 Item Value Threshold Converged? Maximum Force ******** 0.000450 NO RMS Force ******** 0.000300 NO Maximum Displacement 0.147087 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-2.386623D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.647495 -1.981511 0.000000 2 8 0 -1.872629 -1.826538 0.000000 --------------------------------------------------------------------- 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 0.395105 2 8 0 0.000000 0.000000 -0.395105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 101.1997584 101.1997584 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 42.8586226877 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= 30 RedAO= T EigKep= 1.50D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bd817\Desktop\1styearlab\BDallos_01335654_o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (?A) Virtual (?B) (SGG) (?B) (?B) (SGG) (?B) (?A) (?A) (?A) (?A) (?A) (?C) (SGU) (SGU) (?C) (?C) (?C) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. 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) = -149.377793053 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.9748 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -3.629006641 -0.725801281 0.000000000 2 8 3.629006641 0.725801281 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 3.629006641 RMS 2.136701250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 3.700875126 RMS 3.700875126 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.97D+00 DEPred=-2.39D+00 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.25D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 22.85178 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.886 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.95312. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.68593745 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.48593745 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.28593745 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.08593745 Iteration 5 RMS(Cart)= 0.06076695 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.49328 3.70088 0.88594 0.00000 0.88594 2.37922 Item Value Threshold Converged? Maximum Force 3.700875 0.000450 NO RMS Force 3.700875 0.000300 NO Maximum Displacement 0.434367 0.001800 NO RMS Displacement 0.626452 0.001200 NO Predicted change in Energy=-5.689268D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.877351 -2.027483 0.000000 2 8 0 -1.642772 -1.780567 0.000000 --------------------------------------------------------------------- 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 0.629514 2 8 0 0.000000 0.000000 -0.629514 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 39.8652126 39.8652126 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 26.8995809708 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= 30 RedAO= T EigKep= 1.17D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bd817\Desktop\1styearlab\BDallos_01335654_o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (?A) Virtual (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?C) (SGU) (SGU) (?C) (?C) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. 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) = -150.254974370 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.056090940 0.011218187 0.000000000 2 8 -0.056090940 -0.011218187 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.056090940 RMS 0.033025451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.057201759 RMS 0.057201759 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R1 4.24192 ITU= 0 1 Use linear search instead of GDIIS. Eigenvalues --- 4.24192 RFO step: Lambda= 0.00000000D+00 EMin= 4.24192125D+00 Quartic linear search produced a step of -0.16575. Iteration 1 RMS(Cart)= 0.10383477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37922 -0.05720 -0.14684 0.00000 -0.14684 2.23237 Item Value Threshold Converged? Maximum Force 0.057202 0.000450 NO RMS Force 0.057202 0.000300 NO Maximum Displacement 0.071996 0.001800 NO RMS Displacement 0.103835 0.001200 NO Predicted change in Energy=-3.733518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.839253 -2.019863 0.000000 2 8 0 -1.680871 -1.788187 0.000000 --------------------------------------------------------------------- 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 0.590661 2 8 0 0.000000 0.000000 -0.590661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.2823362 45.2823362 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 28.6690224783 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= 30 RedAO= T EigKep= 9.11D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bd817\Desktop\1styearlab\BDallos_01335654_o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (?B) (SGG) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. 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) = -150.255523272 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.059412262 -0.011882452 0.000000000 2 8 0.059412262 0.011882452 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.059412262 RMS 0.034980993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.060588857 RMS 0.060588857 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.49D-04 DEPred=-3.73D-02 R= 1.47D-02 Trust test= 1.47D-02 RLast= 1.47D-01 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R1 0.80215 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.80215 RFO step: Lambda= 0.00000000D+00 EMin= 8.02145049D-01 Quartic linear search produced a step of -0.44568. Iteration 1 RMS(Cart)= 0.04627725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.89D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23237 0.06059 0.06545 0.00000 0.06545 2.29782 Item Value Threshold Converged? Maximum Force 0.060589 0.000450 NO RMS Force 0.060589 0.000300 NO Maximum Displacement 0.032088 0.001800 NO RMS Displacement 0.046277 0.001200 NO Predicted change in Energy=-2.247432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.856233 -2.023259 0.000000 2 8 0 -1.663891 -1.784791 0.000000 --------------------------------------------------------------------- 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 0.607977 2 8 0 0.000000 0.000000 -0.607977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7396307 42.7396307 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 27.8524789934 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= 30 RedAO= T EigKep= 1.02D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bd817\Desktop\1styearlab\BDallos_01335654_o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (?B) (SGG) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. 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) = -150.257424351 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000023585 0.000004717 0.000000000 2 8 -0.000023585 -0.000004717 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023585 RMS 0.000013886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024052 RMS 0.000024052 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.90D-03 DEPred=-2.25D-03 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 6.54D-02 DXNew= 4.2426D-01 1.9634D-01 Trust test= 8.46D-01 RLast= 6.54D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R1 0.92615 ITU= 1 -1 Use linear search instead of GDIIS. Eigenvalues --- 0.92615 RFO step: Lambda= 0.00000000D+00 EMin= 9.26152653D-01 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.45D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29782 -0.00002 -0.00003 0.00000 -0.00003 2.29779 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-3.065460D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.856233 -2.023259 0.000000 2 8 0 -1.663891 -1.784791 0.000000 --------------------------------------------------------------------- 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 0.607977 2 8 0 0.000000 0.000000 -0.607977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7396307 42.7396307 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.30735 -19.30711 -1.27669 -0.79819 -0.53152 Alpha occ. eigenvalues -- -0.51528 -0.50756 -0.25015 Alpha virt. eigenvalues -- -0.17926 0.21209 0.67695 0.71503 0.79234 Alpha virt. eigenvalues -- 0.80967 0.86023 0.91525 0.92700 1.28458 Alpha virt. eigenvalues -- 1.48360 1.51446 1.53777 1.53951 1.92370 Alpha virt. eigenvalues -- 1.92560 2.41017 2.53685 2.56708 2.80548 Alpha virt. eigenvalues -- 3.17185 3.50548 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.30735 -19.30711 -1.27669 -0.79819 -0.53152 1 1 O 1S 0.70224 0.70209 -0.15141 -0.16567 -0.06252 2 2S 0.01911 0.01801 0.35371 0.38984 0.11635 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 -0.00121 -0.00083 -0.18281 0.13213 0.46815 6 3S 0.00494 0.00927 0.22368 0.47791 0.29211 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 0.00039 -0.00178 -0.04683 0.03323 0.22153 10 4XX -0.00497 -0.00564 -0.00187 0.00488 0.00232 11 4YY -0.00494 -0.00559 -0.01054 -0.00343 -0.00105 12 4ZZ -0.00526 -0.00461 0.03300 -0.01814 -0.03580 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 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.70224 -0.70209 -0.15141 0.16567 -0.06252 17 2S 0.01911 -0.01801 0.35371 -0.38984 0.11635 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00121 -0.00083 0.18281 0.13213 -0.46815 21 3S 0.00494 -0.00927 0.22368 -0.47791 0.29211 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00039 -0.00178 0.04683 0.03323 -0.22153 25 4XX -0.00497 0.00564 -0.00187 -0.00488 0.00232 26 4YY -0.00494 0.00559 -0.01054 0.00343 -0.00105 27 4ZZ -0.00526 0.00461 0.03300 0.01814 -0.03580 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 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--V (SGU)--V Eigenvalues -- -0.51528 -0.50756 -0.25015 -0.17926 0.21209 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09074 2 2S 0.00000 0.00000 0.00000 0.00000 0.24209 3 2PX 0.45753 0.00000 0.00000 0.52469 0.00000 4 2PY 0.00000 0.46560 0.53478 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.52282 6 3S 0.00000 0.00000 0.00000 0.00000 1.05198 7 3PX 0.26840 0.00000 0.00000 0.41065 0.00000 8 3PY 0.00000 0.26212 0.39376 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00537 10 4XX 0.00000 0.00000 0.00000 0.00000 0.01218 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00605 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00304 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03627 0.00000 0.00000 0.00610 0.00000 15 4YZ 0.00000 -0.03171 0.00626 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.09074 17 2S 0.00000 0.00000 0.00000 0.00000 -0.24209 18 2PX 0.45753 0.00000 0.00000 -0.52469 0.00000 19 2PY 0.00000 0.46560 -0.53478 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.52282 21 3S 0.00000 0.00000 0.00000 0.00000 -1.05198 22 3PX 0.26840 0.00000 0.00000 -0.41065 0.00000 23 3PY 0.00000 0.26212 -0.39376 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00537 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.01218 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00605 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00304 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03627 0.00000 0.00000 0.00610 0.00000 30 4YZ 0.00000 0.03171 0.00626 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.67695 0.71503 0.79234 0.80967 0.86023 1 1 O 1S -0.01695 0.00044 0.00000 0.00000 0.02152 2 2S -0.91893 -0.27177 0.00000 0.00000 0.03138 3 2PX 0.00000 0.00000 0.66069 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.65628 0.00000 5 2PZ -0.10435 -0.54168 0.00000 0.00000 -0.54000 6 3S 1.39578 -0.61518 0.00000 0.00000 0.15232 7 3PX 0.00000 0.00000 -0.63286 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.63553 0.00000 9 3PZ 0.00720 1.43954 0.00000 0.00000 0.79537 10 4XX -0.25809 -0.05107 0.00000 0.00000 -0.07084 11 4YY -0.26693 -0.05130 0.00000 0.00000 -0.05370 12 4ZZ -0.35892 -0.36717 0.00000 0.00000 0.16601 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.07123 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.06973 0.00000 16 2 O 1S -0.01695 -0.00044 0.00000 0.00000 0.02152 17 2S -0.91893 0.27177 0.00000 0.00000 0.03138 18 2PX 0.00000 0.00000 0.66069 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.65628 0.00000 20 2PZ 0.10435 -0.54168 0.00000 0.00000 0.54000 21 3S 1.39578 0.61518 0.00000 0.00000 0.15232 22 3PX 0.00000 0.00000 -0.63286 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.63553 0.00000 24 3PZ -0.00720 1.43954 0.00000 0.00000 -0.79537 25 4XX -0.25809 0.05107 0.00000 0.00000 -0.07084 26 4YY -0.26693 0.05130 0.00000 0.00000 -0.05370 27 4ZZ -0.35892 0.36717 0.00000 0.00000 0.16601 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.07123 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.06973 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.91525 0.92700 1.28458 1.48360 1.51446 1 1 O 1S 0.00000 0.00000 -0.07072 0.00000 0.00000 2 2S 0.00000 0.00000 -1.26648 0.00000 0.00000 3 2PX -0.64120 0.00000 0.00000 0.15700 0.00000 4 2PY 0.00000 -0.63281 0.00000 0.00000 0.15171 5 2PZ 0.00000 0.00000 0.20098 0.00000 0.00000 6 3S 0.00000 0.00000 4.83799 0.00000 0.00000 7 3PX 1.05858 0.00000 0.00000 0.02243 0.00000 8 3PY 0.00000 1.06469 0.00000 0.00000 0.02133 9 3PZ 0.00000 0.00000 -2.33059 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.32461 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.33827 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.27841 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00042 0.00000 0.00000 0.60504 0.00000 15 4YZ 0.00000 0.00019 0.00000 0.00000 0.60547 16 2 O 1S 0.00000 0.00000 0.07072 0.00000 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0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00003 0.00000 0.00000 -0.00041 17 2S 0.00003 -0.00222 0.00000 0.00000 0.01658 18 2PX 0.00000 0.00000 0.01726 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00571 0.00000 20 2PZ -0.00041 0.01658 0.00000 0.00000 0.09138 21 3S 0.00202 -0.03694 0.00000 0.00000 -0.01240 22 3PX 0.00000 0.00000 0.03900 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.02812 0.00000 24 3PZ -0.00005 0.00347 0.00000 0.00000 0.04440 25 4XX 0.00000 -0.00024 0.00000 0.00000 -0.00011 26 4YY 0.00000 -0.00027 0.00000 0.00000 -0.00028 27 4ZZ -0.00075 0.01017 0.00000 0.00000 0.01517 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00579 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00631 0.00000 6 7 8 9 10 6 3S 0.72774 7 3PX 0.00000 0.14408 8 3PY 0.00000 0.00000 0.44750 9 3PZ 0.00000 0.00000 0.00000 0.10475 10 4XX 0.00352 0.00000 0.00000 0.00000 0.00018 11 4YY -0.00612 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.01652 0.00000 0.00000 0.00000 -0.00012 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 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00202 0.00000 0.00000 -0.00005 0.00000 17 2S -0.03694 0.00000 0.00000 0.00347 -0.00024 18 2PX 0.00000 0.03900 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.02812 0.00000 0.00000 20 2PZ -0.01240 0.00000 0.00000 0.04440 -0.00011 21 3S -0.09129 0.00000 0.00000 -0.04493 -0.00098 22 3PX 0.00000 0.07064 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.08466 0.00000 0.00000 24 3PZ -0.04493 0.00000 0.00000 0.02093 -0.00037 25 4XX -0.00098 0.00000 0.00000 -0.00037 -0.00001 26 4YY -0.00048 0.00000 0.00000 -0.00031 0.00000 27 4ZZ 0.00465 0.00000 0.00000 0.00798 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00489 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00542 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00036 12 4ZZ -0.00013 0.00550 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00263 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00209 16 2 O 1S 0.00000 -0.00075 0.00000 0.00000 0.00000 17 2S -0.00027 0.01017 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00579 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00631 20 2PZ -0.00028 0.01517 0.00000 0.00000 0.00000 21 3S -0.00048 0.00465 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00489 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00542 24 3PZ -0.00031 0.00798 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 26 4YY 0.00002 -0.00016 0.00000 0.00000 0.00000 27 4ZZ -0.00016 0.00205 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00103 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 16 17 18 19 20 16 2 O 1S 2.08069 17 2S -0.04643 0.58263 18 2PX 0.00000 0.00000 0.41866 19 2PY 0.00000 0.00000 0.00000 1.00555 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54009 21 3S -0.04059 0.45769 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12317 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.33363 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11702 25 4XX -0.00054 0.00144 0.00000 0.00000 0.00000 26 4YY -0.00035 -0.00589 0.00000 0.00000 0.00000 27 4ZZ -0.00045 0.00027 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.72774 22 3PX 0.00000 0.14408 23 3PY 0.00000 0.00000 0.44750 24 3PZ 0.00000 0.00000 0.00000 0.10475 25 4XX 0.00352 0.00000 0.00000 0.00000 0.00018 26 4YY -0.00612 0.00000 0.00000 0.00000 0.00004 27 4ZZ -0.01652 0.00000 0.00000 0.00000 -0.00012 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 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00036 27 4ZZ -0.00013 0.00550 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00263 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00209 Gross orbital populations: 1 1 1 O 1S 1.99318 2 2S 0.98030 3 2PX 0.60389 4 2PY 1.31166 5 2PZ 0.81143 6 3S 0.94536 7 3PX 0.38178 8 3PY 0.67377 9 3PZ 0.25288 10 4XX 0.00277 11 4YY -0.01355 12 4ZZ 0.02763 13 4XY 0.00000 14 4XZ 0.01434 15 4YZ 0.01457 16 2 O 1S 1.99318 17 2S 0.98030 18 2PX 0.60389 19 2PY 1.31166 20 2PZ 0.81143 21 3S 0.94536 22 3PX 0.38178 23 3PY 0.67377 24 3PZ 0.25288 25 4XX 0.00277 26 4YY -0.01355 27 4ZZ 0.02763 28 4XY 0.00000 29 4XZ 0.01434 30 4YZ 0.01457 Condensed to atoms (all electrons): 1 2 1 O 7.901688 0.098312 2 O 0.098312 7.901688 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): = 43.4111 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= -8.9748 YY= -10.7090 ZZ= -10.2986 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0193 YY= -0.7149 ZZ= -0.3044 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= -5.6463 YYYY= -7.2753 ZZZZ= -27.8485 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1536 XXZZ= -5.3250 YYZZ= -6.6137 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785247899342D+01 E-N=-4.103815136629D+02 KE= 1.490170757124D+02 Symmetry AG KE= 6.923906691966D+01 Symmetry B1G KE= 6.961096565298D-32 Symmetry B2G KE= 1.852217778170D-31 Symmetry B3G KE= 5.933025507063D+00 Symmetry AU KE= 8.007723497081D-32 Symmetry B1U KE= 6.475496133376D+01 Symmetry B2U KE= 4.595204774816D+00 Symmetry B3U KE= 4.494817177154D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.307350 29.039969 2 (SGU)--O -19.307111 29.036922 3 (SGG)--O -1.276688 2.862757 4 (SGU)--O -0.798190 3.340559 5 (SGG)--O -0.531519 2.716807 6 (PIU)--O -0.515281 2.247409 7 (PIU)--O -0.507561 2.297602 8 (PIG)--O -0.250154 2.966513 9 (PIG)--V -0.179262 2.895933 10 (SGU)--V 0.212087 3.894871 11 (SGG)--V 0.676952 1.855001 12 (SGU)--V 0.715028 2.862929 13 (PIU)--V 0.792342 3.376176 14 (PIU)--V 0.809671 3.334185 15 (SGG)--V 0.860229 2.640476 16 (PIG)--V 0.915247 3.261861 17 (PIG)--V 0.926995 3.191461 18 (SGU)--V 1.284582 2.405335 19 (PIU)--V 1.483605 2.811479 20 (PIU)--V 1.514463 2.803276 21 (DLTG)--V 1.537767 2.617631 22 (DLTG)--V 1.539513 2.618413 23 (DLTU)--V 1.923702 3.032576 24 (DLTU)--V 1.925600 3.033327 25 (SGG)--V 2.410171 4.338676 26 (PIG)--V 2.536854 3.751119 27 (PIG)--V 2.567082 3.750939 28 (SGU)--V 2.805482 4.890657 29 (SGG)--V 3.171848 9.314902 30 (SGU)--V 3.505481 9.742198 Total kinetic energy from orbitals= 1.490170757124D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99994 -19.16344 2 O 1 S Val( 2S) 1.80819 -0.98131 3 O 1 S Ryd( 3S) 0.01245 0.97258 4 O 1 S Ryd( 4S) 0.00000 3.21784 5 O 1 px Val( 2p) 0.99646 -0.34018 6 O 1 px Ryd( 3p) 0.00000 0.85499 7 O 1 py Val( 2p) 1.99303 -0.37363 8 O 1 py Ryd( 3p) 0.00424 0.87049 9 O 1 pz Val( 2p) 1.17283 -0.31072 10 O 1 pz Ryd( 3p) 0.00428 0.91084 11 O 1 dxy Ryd( 3d) 0.00000 1.73073 12 O 1 dxz Ryd( 3d) 0.00353 2.00194 13 O 1 dyz Ryd( 3d) 0.00274 2.03339 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73247 15 O 1 dz2 Ryd( 3d) 0.00221 2.56480 16 O 2 S Cor( 1S) 1.99994 -19.16344 17 O 2 S Val( 2S) 1.80819 -0.98131 18 O 2 S Ryd( 3S) 0.01245 0.97258 19 O 2 S Ryd( 4S) 0.00000 3.21784 20 O 2 px Val( 2p) 0.99646 -0.34018 21 O 2 px Ryd( 3p) 0.00000 0.85499 22 O 2 py Val( 2p) 1.99303 -0.37363 23 O 2 py Ryd( 3p) 0.00424 0.87049 24 O 2 pz Val( 2p) 1.17283 -0.31072 25 O 2 pz Ryd( 3p) 0.00428 0.91084 26 O 2 dxy Ryd( 3d) 0.00000 1.73073 27 O 2 dxz Ryd( 3d) 0.00353 2.00194 28 O 2 dyz Ryd( 3d) 0.00274 2.03339 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73247 30 O 2 dz2 Ryd( 3d) 0.00221 2.56480 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99994 5.97051 0.02955 8.00000 O 2 0.00000 1.99994 5.97051 0.02955 8.00000 ======================================================================= * Total * 0.00000 3.99987 11.94102 0.05911 16.00000 Natural Population -------------------------------------------------------- Core 3.99987 ( 99.9968% of 4) Valence 11.94102 ( 99.5085% of 12) Natural Minimal Basis 15.94089 ( 99.6306% of 16) Natural Rydberg Basis 0.05911 ( 0.3694% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.81)2p( 4.16)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.81)2p( 4.16)3S( 0.01)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.98996 0.01004 2 2 0 4 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99987 ( 99.997% of 4) Valence Lewis 11.99009 ( 99.917% of 12) ================== ============================ Total Lewis 15.98996 ( 99.937% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01004 ( 0.063% of 16) ================== ============================ Total non-Lewis 0.01004 ( 0.063% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 19.93%)p 4.01( 79.85%)d 0.01( 0.21%) 0.0000 -0.4341 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 0.8914 -0.0627 0.0000 0.0000 0.0000 -0.0042 -0.0458 ( 50.00%) 0.7071* O 2 s( 19.93%)p 4.01( 79.85%)d 0.01( 0.21%) 0.0000 -0.4341 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8914 0.0627 0.0000 0.0000 0.0000 -0.0042 -0.0458 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0594 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0594 0.0000 0.0000 0.0000 3. (1.99994) 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 4. (1.99994) 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 5. (1.99946) LP ( 1) O 1 s( 81.07%)p 0.23( 18.92%)d 0.00( 0.01%) 0.0000 0.9001 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 0.4349 -0.0009 0.0000 0.0000 0.0000 0.0066 -0.0069 6. (1.99559) LP ( 2) O 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0275 0.0000 0.0000 0.0000 0.0000 -0.0229 0.0000 0.0000 7. (1.99946) LP ( 1) O 2 s( 81.07%)p 0.23( 18.92%)d 0.00( 0.01%) 0.0000 0.9001 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4349 0.0009 0.0000 0.0000 0.0000 0.0066 -0.0069 8. (1.99559) LP ( 2) O 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0275 0.0000 0.0000 0.0000 0.0000 0.0229 0.0000 0.0000 9. (0.00441) RY*( 1) O 1 s( 0.00%)p 1.00( 61.70%)d 0.62( 38.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7855 0.0000 0.0000 0.0000 0.0000 0.6189 0.0000 0.0000 10. (0.00059) RY*( 2) O 1 s( 41.11%)p 1.43( 58.88%)d 0.00( 0.01%) 0.0000 0.0349 0.6368 -0.0664 0.0000 0.0000 0.0000 0.0000 -0.1108 -0.7593 0.0000 0.0000 0.0000 0.0083 0.0044 11. (0.00001) RY*( 3) O 1 s( 0.02%)p 9.66( 0.20%)d99.99( 99.78%) 12. (0.00000) RY*( 4) O 1 s( 58.11%)p 0.72( 41.89%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) O 1 s( 99.74%)p 0.00( 0.26%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 38.35%)d 1.61( 61.65%) 17. (0.00000) RY*( 9) O 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 18. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00441) RY*( 1) O 2 s( 0.00%)p 1.00( 61.70%)d 0.62( 38.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7855 0.0000 0.0000 0.0000 0.0000 -0.6189 0.0000 0.0000 20. (0.00059) RY*( 2) O 2 s( 41.11%)p 1.43( 58.88%)d 0.00( 0.01%) 0.0000 0.0349 0.6368 -0.0664 0.0000 0.0000 0.0000 0.0000 0.1108 0.7593 0.0000 0.0000 0.0000 0.0083 0.0044 21. (0.00001) RY*( 3) O 2 s( 0.02%)p 9.66( 0.20%)d99.99( 99.78%) 22. (0.00000) RY*( 4) O 2 s( 58.11%)p 0.72( 41.89%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) O 2 s( 99.74%)p 0.00( 0.26%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 38.35%)d 1.61( 61.65%) 27. (0.00000) RY*( 9) O 2 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 28. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 19.93%)p 4.01( 79.85%)d 0.01( 0.21%) ( 50.00%) -0.7071* O 2 s( 19.93%)p 4.01( 79.85%)d 0.01( 0.21%) 30. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) O 1 - O 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 6. LP ( 2) O 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 1) O 1 / 20. RY*( 2) O 2 0.93 20.23 0.122 4. CR ( 1) O 2 / 10. RY*( 2) O 1 0.93 20.23 0.122 5. LP ( 1) O 1 / 20. RY*( 2) O 2 0.99 1.97 0.039 6. LP ( 2) O 1 / 19. RY*( 1) O 2 4.60 1.65 0.078 7. LP ( 1) O 2 / 10. RY*( 2) O 1 0.99 1.97 0.039 8. LP ( 2) O 2 / 9. RY*( 1) O 1 4.60 1.65 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2) 1. BD ( 1) O 1 - O 2 2.00000 -1.08718 2. BD ( 2) O 1 - O 2 2.00000 -0.51528 3. CR ( 1) O 1 1.99994 -19.16355 20(v) 4. CR ( 1) O 2 1.99994 -19.16355 10(v) 5. LP ( 1) O 1 1.99946 -0.90188 20(v) 6. LP ( 2) O 1 1.99559 -0.37520 19(v) 7. LP ( 1) O 2 1.99946 -0.90188 10(v) 8. LP ( 2) O 2 1.99559 -0.37520 9(v) 9. RY*( 1) O 1 0.00441 1.27573 10. RY*( 2) O 1 0.00059 1.06554 11. RY*( 3) O 1 0.00001 2.56032 12. RY*( 4) O 1 0.00000 0.82491 13. RY*( 5) O 1 0.00000 3.18896 14. RY*( 6) O 1 0.00000 1.73073 15. RY*( 7) O 1 0.00000 1.99971 16. RY*( 8) O 1 0.00000 1.62971 17. RY*( 9) O 1 0.00000 1.73268 18. RY*( 10) O 1 0.00000 0.85514 19. RY*( 1) O 2 0.00441 1.27573 20. RY*( 2) O 2 0.00059 1.06554 21. RY*( 3) O 2 0.00001 2.56032 22. RY*( 4) O 2 0.00000 0.82491 23. RY*( 5) O 2 0.00000 3.18896 24. RY*( 6) O 2 0.00000 1.73073 25. RY*( 7) O 2 0.00000 1.99971 26. RY*( 8) O 2 0.00000 1.62971 27. RY*( 9) O 2 0.00000 1.73268 28. RY*( 10) O 2 0.00000 0.85514 29. BD*( 1) O 1 - O 2 0.00000 0.35933 30. BD*( 2) O 1 - O 2 0.00000 -0.16092 ------------------------------- Total Lewis 15.98996 ( 99.9373%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01004 ( 0.0627%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d,p)|O2|BD817|27-Feb- 2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine pop=(full,nbo)||Title Card Required||0,1|O,-2.8562325417,-2.02 32588606,0.|O,-1.6638912583,-1.7847906194,0.||Version=EM64W-G09RevD.01 |HF=-150.2574244|RMSD=9.866e-009|RMSF=1.389e-005|Dipole=0.,0.,0.|Quadr upole=-0.236179,-0.4720578,0.7082368,0.0491414,0.0486255,-0.2431274|PG =D*H [C*(O1.O1)]||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 27 13:24:28 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bd817\Desktop\1styearlab\BDallos_01335654_o2_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-2.8562325417,-2.0232588606,0. O,0,-1.6638912583,-1.7847906194,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.216 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.856233 -2.023259 0.000000 2 8 0 -1.663891 -1.784791 0.000000 --------------------------------------------------------------------- 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 0.607977 2 8 0 0.000000 0.000000 -0.607977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7396307 42.7396307 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 27.8524789934 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= 30 RedAO= T EigKep= 1.02D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bd817\Desktop\1styearlab\BDallos_01335654_o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. 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. SCF Done: E(RB3LYP) = -150.257424351 A.U. after 1 cycles NFock= 1 Conv=0.10D-09 -V/T= 2.0083 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 8 NVA= 22 NVB= 22 **** Warning!!: The smallest alpha delta epsilon is 0.70892034D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.93D-15 1.67D-08 XBig12= 1.43D+01 3.42D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.93D-15 1.67D-08 XBig12= 8.87D+00 1.53D+00. 6 vectors produced by pass 2 Test12= 2.93D-15 1.67D-08 XBig12= 8.44D-02 1.23D-01. 6 vectors produced by pass 3 Test12= 2.93D-15 1.67D-08 XBig12= 6.11D-04 1.52D-02. 6 vectors produced by pass 4 Test12= 2.93D-15 1.67D-08 XBig12= 5.94D-06 1.83D-03. 6 vectors produced by pass 5 Test12= 2.93D-15 1.67D-08 XBig12= 1.21D-08 4.79D-05. 1 vectors produced by pass 6 Test12= 2.93D-15 1.67D-08 XBig12= 9.39D-12 1.22D-06. 1 vectors produced by pass 7 Test12= 2.93D-15 1.67D-08 XBig12= 1.40D-14 4.82D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 6.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. 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0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00003 0.00000 0.00000 -0.00041 17 2S 0.00003 -0.00222 0.00000 0.00000 0.01658 18 2PX 0.00000 0.00000 0.01726 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00571 0.00000 20 2PZ -0.00041 0.01658 0.00000 0.00000 0.09138 21 3S 0.00202 -0.03694 0.00000 0.00000 -0.01240 22 3PX 0.00000 0.00000 0.03900 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.02812 0.00000 24 3PZ -0.00005 0.00347 0.00000 0.00000 0.04440 25 4XX 0.00000 -0.00024 0.00000 0.00000 -0.00011 26 4YY 0.00000 -0.00027 0.00000 0.00000 -0.00028 27 4ZZ -0.00075 0.01017 0.00000 0.00000 0.01517 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00579 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00631 0.00000 6 7 8 9 10 6 3S 0.72774 7 3PX 0.00000 0.14408 8 3PY 0.00000 0.00000 0.44750 9 3PZ 0.00000 0.00000 0.00000 0.10475 10 4XX 0.00352 0.00000 0.00000 0.00000 0.00018 11 4YY -0.00612 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.01652 0.00000 0.00000 0.00000 -0.00012 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 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00202 0.00000 0.00000 -0.00005 0.00000 17 2S -0.03694 0.00000 0.00000 0.00347 -0.00024 18 2PX 0.00000 0.03900 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.02812 0.00000 0.00000 20 2PZ -0.01240 0.00000 0.00000 0.04440 -0.00011 21 3S -0.09129 0.00000 0.00000 -0.04493 -0.00098 22 3PX 0.00000 0.07064 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.08466 0.00000 0.00000 24 3PZ -0.04493 0.00000 0.00000 0.02093 -0.00037 25 4XX -0.00098 0.00000 0.00000 -0.00037 -0.00001 26 4YY -0.00048 0.00000 0.00000 -0.00031 0.00000 27 4ZZ 0.00465 0.00000 0.00000 0.00798 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00489 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00542 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00036 12 4ZZ -0.00013 0.00550 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00263 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00209 16 2 O 1S 0.00000 -0.00075 0.00000 0.00000 0.00000 17 2S -0.00027 0.01017 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00579 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00631 20 2PZ -0.00028 0.01517 0.00000 0.00000 0.00000 21 3S -0.00048 0.00465 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00489 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00542 24 3PZ -0.00031 0.00798 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 26 4YY 0.00002 -0.00016 0.00000 0.00000 0.00000 27 4ZZ -0.00016 0.00205 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00103 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 16 17 18 19 20 16 2 O 1S 2.08069 17 2S -0.04643 0.58263 18 2PX 0.00000 0.00000 0.41866 19 2PY 0.00000 0.00000 0.00000 1.00555 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54009 21 3S -0.04059 0.45769 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12317 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.33363 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11702 25 4XX -0.00054 0.00144 0.00000 0.00000 0.00000 26 4YY -0.00035 -0.00589 0.00000 0.00000 0.00000 27 4ZZ -0.00045 0.00027 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.72774 22 3PX 0.00000 0.14408 23 3PY 0.00000 0.00000 0.44750 24 3PZ 0.00000 0.00000 0.00000 0.10475 25 4XX 0.00352 0.00000 0.00000 0.00000 0.00018 26 4YY -0.00612 0.00000 0.00000 0.00000 0.00004 27 4ZZ -0.01652 0.00000 0.00000 0.00000 -0.00012 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 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00036 27 4ZZ -0.00013 0.00550 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00263 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00209 Gross orbital populations: 1 1 1 O 1S 1.99318 2 2S 0.98030 3 2PX 0.60389 4 2PY 1.31166 5 2PZ 0.81143 6 3S 0.94536 7 3PX 0.38178 8 3PY 0.67377 9 3PZ 0.25288 10 4XX 0.00277 11 4YY -0.01355 12 4ZZ 0.02763 13 4XY 0.00000 14 4XZ 0.01434 15 4YZ 0.01457 16 2 O 1S 1.99318 17 2S 0.98030 18 2PX 0.60389 19 2PY 1.31166 20 2PZ 0.81143 21 3S 0.94536 22 3PX 0.38178 23 3PY 0.67377 24 3PZ 0.25288 25 4XX 0.00277 26 4YY -0.01355 27 4ZZ 0.02763 28 4XY 0.00000 29 4XZ 0.01434 30 4YZ 0.01457 Condensed to atoms (all electrons): 1 2 1 O 7.901688 0.098312 2 O 0.098312 7.901688 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 APT charges: 1 1 O 0.000000 2 O 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Electronic spatial extent (au): = 43.4111 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= -8.9748 YY= -10.7090 ZZ= -10.2986 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0193 YY= -0.7149 ZZ= -0.3044 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= -5.6463 YYYY= -7.2753 ZZZZ= -27.8485 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1536 XXZZ= -5.3250 YYZZ= -6.6137 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785247899342D+01 E-N=-4.103815136957D+02 KE= 1.490170757330D+02 Symmetry AG KE= 6.923906692486D+01 Symmetry B1G KE= 5.990879576606D-32 Symmetry B2G KE= 1.103334627027D-31 Symmetry B3G KE= 5.933025509470D+00 Symmetry AU KE= 6.936290420796D-32 Symmetry B1U KE= 6.475496134042D+01 Symmetry B2U KE= 4.595204779104D+00 Symmetry B3U KE= 4.494817179113D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.307350 29.039969 2 (SGU)--O -19.307111 29.036922 3 (SGG)--O -1.276688 2.862757 4 (SGU)--O -0.798190 3.340559 5 (SGG)--O -0.531519 2.716807 6 (PIU)--O -0.515281 2.247409 7 (PIU)--O -0.507561 2.297602 8 (PIG)--O -0.250154 2.966513 9 (PIG)--V -0.179262 2.895933 10 (SGU)--V 0.212087 3.894871 11 (SGG)--V 0.676952 1.855001 12 (SGU)--V 0.715028 2.862929 13 (PIU)--V 0.792342 3.376176 14 (PIU)--V 0.809671 3.334185 15 (SGG)--V 0.860229 2.640476 16 (PIG)--V 0.915247 3.261861 17 (PIG)--V 0.926995 3.191461 18 (SGU)--V 1.284582 2.405335 19 (PIU)--V 1.483605 2.811479 20 (PIU)--V 1.514463 2.803276 21 (DLTG)--V 1.537767 2.617631 22 (DLTG)--V 1.539513 2.618413 23 (DLTU)--V 1.923702 3.032576 24 (DLTU)--V 1.925600 3.033327 25 (SGG)--V 2.410171 4.338676 26 (PIG)--V 2.536854 3.751119 27 (PIG)--V 2.567082 3.750939 28 (SGU)--V 2.805482 4.890657 29 (SGG)--V 3.171848 9.314902 30 (SGU)--V 3.505481 9.742198 Total kinetic energy from orbitals= 1.490170757330D+02 Exact polarizability: 4.451 0.000 3.765 0.000 0.000 11.364 Approx polarizability: 6.353 0.000 4.408 0.000 0.000 24.733 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99994 -19.16344 2 O 1 S Val( 2S) 1.80819 -0.98131 3 O 1 S Ryd( 3S) 0.01245 0.97258 4 O 1 S Ryd( 4S) 0.00000 3.21784 5 O 1 px Val( 2p) 0.99646 -0.34018 6 O 1 px Ryd( 3p) 0.00000 0.85499 7 O 1 py Val( 2p) 1.99303 -0.37363 8 O 1 py Ryd( 3p) 0.00424 0.87049 9 O 1 pz Val( 2p) 1.17283 -0.31072 10 O 1 pz Ryd( 3p) 0.00428 0.91084 11 O 1 dxy Ryd( 3d) 0.00000 1.73073 12 O 1 dxz Ryd( 3d) 0.00353 2.00194 13 O 1 dyz Ryd( 3d) 0.00274 2.03339 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73247 15 O 1 dz2 Ryd( 3d) 0.00221 2.56480 16 O 2 S Cor( 1S) 1.99994 -19.16344 17 O 2 S Val( 2S) 1.80819 -0.98131 18 O 2 S Ryd( 3S) 0.01245 0.97258 19 O 2 S Ryd( 4S) 0.00000 3.21784 20 O 2 px Val( 2p) 0.99646 -0.34018 21 O 2 px Ryd( 3p) 0.00000 0.85499 22 O 2 py Val( 2p) 1.99303 -0.37363 23 O 2 py Ryd( 3p) 0.00424 0.87049 24 O 2 pz Val( 2p) 1.17283 -0.31072 25 O 2 pz Ryd( 3p) 0.00428 0.91084 26 O 2 dxy Ryd( 3d) 0.00000 1.73073 27 O 2 dxz Ryd( 3d) 0.00353 2.00194 28 O 2 dyz Ryd( 3d) 0.00274 2.03339 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73247 30 O 2 dz2 Ryd( 3d) 0.00221 2.56480 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99994 5.97051 0.02955 8.00000 O 2 0.00000 1.99994 5.97051 0.02955 8.00000 ======================================================================= * Total * 0.00000 3.99987 11.94102 0.05911 16.00000 Natural Population -------------------------------------------------------- Core 3.99987 ( 99.9968% of 4) Valence 11.94102 ( 99.5085% of 12) Natural Minimal Basis 15.94089 ( 99.6306% of 16) Natural Rydberg Basis 0.05911 ( 0.3694% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.81)2p( 4.16)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.81)2p( 4.16)3S( 0.01)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.98996 0.01004 2 2 0 4 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99987 ( 99.997% of 4) Valence Lewis 11.99009 ( 99.917% of 12) ================== ============================ Total Lewis 15.98996 ( 99.937% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01004 ( 0.063% of 16) ================== ============================ Total non-Lewis 0.01004 ( 0.063% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 19.93%)p 4.01( 79.85%)d 0.01( 0.21%) 0.0000 -0.4341 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 0.8914 -0.0627 0.0000 0.0000 0.0000 -0.0042 -0.0458 ( 50.00%) 0.7071* O 2 s( 19.93%)p 4.01( 79.85%)d 0.01( 0.21%) 0.0000 -0.4341 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8914 0.0627 0.0000 0.0000 0.0000 -0.0042 -0.0458 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0594 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0594 0.0000 0.0000 0.0000 3. (1.99994) 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 4. (1.99994) 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 5. (1.99946) LP ( 1) O 1 s( 81.07%)p 0.23( 18.92%)d 0.00( 0.01%) 0.0000 0.9001 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 0.4349 -0.0009 0.0000 0.0000 0.0000 0.0066 -0.0069 6. (1.99559) LP ( 2) O 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0275 0.0000 0.0000 0.0000 0.0000 -0.0229 0.0000 0.0000 7. (1.99946) LP ( 1) O 2 s( 81.07%)p 0.23( 18.92%)d 0.00( 0.01%) 0.0000 0.9001 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4349 0.0009 0.0000 0.0000 0.0000 0.0066 -0.0069 8. (1.99559) LP ( 2) O 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0275 0.0000 0.0000 0.0000 0.0000 0.0229 0.0000 0.0000 9. (0.00441) RY*( 1) O 1 s( 0.00%)p 1.00( 61.70%)d 0.62( 38.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7855 0.0000 0.0000 0.0000 0.0000 0.6189 0.0000 0.0000 10. (0.00059) RY*( 2) O 1 s( 41.11%)p 1.43( 58.88%)d 0.00( 0.01%) 0.0000 0.0349 0.6368 -0.0664 0.0000 0.0000 0.0000 0.0000 -0.1108 -0.7593 0.0000 0.0000 0.0000 0.0083 0.0044 11. (0.00001) RY*( 3) O 1 s( 0.02%)p 9.66( 0.20%)d99.99( 99.78%) 12. (0.00000) RY*( 4) O 1 s( 58.11%)p 0.72( 41.89%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) O 1 s( 99.74%)p 0.00( 0.26%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 38.35%)d 1.61( 61.65%) 17. (0.00000) RY*( 9) O 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 18. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00441) RY*( 1) O 2 s( 0.00%)p 1.00( 61.70%)d 0.62( 38.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7855 0.0000 0.0000 0.0000 0.0000 -0.6189 0.0000 0.0000 20. (0.00059) RY*( 2) O 2 s( 41.11%)p 1.43( 58.88%)d 0.00( 0.01%) 0.0000 0.0349 0.6368 -0.0664 0.0000 0.0000 0.0000 0.0000 0.1108 0.7593 0.0000 0.0000 0.0000 0.0083 0.0044 21. (0.00001) RY*( 3) O 2 s( 0.02%)p 9.66( 0.20%)d99.99( 99.78%) 22. (0.00000) RY*( 4) O 2 s( 58.11%)p 0.72( 41.89%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) O 2 s( 99.74%)p 0.00( 0.26%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 38.35%)d 1.61( 61.65%) 27. (0.00000) RY*( 9) O 2 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 28. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 19.93%)p 4.01( 79.85%)d 0.01( 0.21%) ( 50.00%) -0.7071* O 2 s( 19.93%)p 4.01( 79.85%)d 0.01( 0.21%) 30. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) O 1 - O 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 6. LP ( 2) O 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 1) O 1 / 20. RY*( 2) O 2 0.93 20.23 0.122 4. CR ( 1) O 2 / 10. RY*( 2) O 1 0.93 20.23 0.122 5. LP ( 1) O 1 / 20. RY*( 2) O 2 0.99 1.97 0.039 6. LP ( 2) O 1 / 19. RY*( 1) O 2 4.60 1.65 0.078 7. LP ( 1) O 2 / 10. RY*( 2) O 1 0.99 1.97 0.039 8. LP ( 2) O 2 / 9. RY*( 1) O 1 4.60 1.65 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2) 1. BD ( 1) O 1 - O 2 2.00000 -1.08718 2. BD ( 2) O 1 - O 2 2.00000 -0.51528 3. CR ( 1) O 1 1.99994 -19.16355 20(v) 4. CR ( 1) O 2 1.99994 -19.16355 10(v) 5. LP ( 1) O 1 1.99946 -0.90188 20(v) 6. LP ( 2) O 1 1.99559 -0.37520 19(v) 7. LP ( 1) O 2 1.99946 -0.90188 10(v) 8. LP ( 2) O 2 1.99559 -0.37520 9(v) 9. RY*( 1) O 1 0.00441 1.27573 10. RY*( 2) O 1 0.00059 1.06554 11. RY*( 3) O 1 0.00001 2.56032 12. RY*( 4) O 1 0.00000 0.82491 13. RY*( 5) O 1 0.00000 3.18896 14. RY*( 6) O 1 0.00000 1.73073 15. RY*( 7) O 1 0.00000 1.99971 16. RY*( 8) O 1 0.00000 1.62971 17. RY*( 9) O 1 0.00000 1.73268 18. RY*( 10) O 1 0.00000 0.85514 19. RY*( 1) O 2 0.00441 1.27573 20. RY*( 2) O 2 0.00059 1.06554 21. RY*( 3) O 2 0.00001 2.56032 22. RY*( 4) O 2 0.00000 0.82491 23. RY*( 5) O 2 0.00000 3.18896 24. RY*( 6) O 2 0.00000 1.73073 25. RY*( 7) O 2 0.00000 1.99971 26. RY*( 8) O 2 0.00000 1.62971 27. RY*( 9) O 2 0.00000 1.73268 28. RY*( 10) O 2 0.00000 0.85514 29. BD*( 1) O 1 - O 2 0.00000 0.35933 30. BD*( 2) O 1 - O 2 0.00000 -0.16092 ------------------------------- Total Lewis 15.98996 ( 99.9373%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01004 ( 0.0627%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 -0.0003 0.0013 5.0850 5.4841 1643.1433 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 1643.1433 Red. masses -- 15.9949 Frc consts -- 25.4439 IR Inten -- 0.0000 Atom AN X Y Z 1 8 0.00 0.00 0.71 2 8 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Molecular mass: 31.98983 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 42.22641 42.22641 X 0.00000 -0.50194 0.86490 Y 0.00000 0.86490 0.50194 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.05118 Rotational constant (GHZ): 42.739631 Zero-point vibrational energy 9828.2 (Joules/Mol) 2.34899 (Kcal/Mol) Vibrational temperatures: 2364.11 (Kelvin) Zero-point correction= 0.003743 (Hartree/Particle) Thermal correction to Energy= 0.006107 Thermal correction to Enthalpy= 0.007051 Thermal correction to Gibbs Free Energy= -0.015200 Sum of electronic and zero-point Energies= -150.253681 Sum of electronic and thermal Energies= -150.251318 Sum of electronic and thermal Enthalpies= -150.250374 Sum of electronic and thermal Free Energies= -150.272625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.832 5.013 46.832 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.321 Rotational 0.592 1.987 10.504 Vibrational 2.351 0.045 0.006 Q Log10(Q) Ln(Q) Total Bot 0.981094D+07 6.991711 16.099009 Total V=0 0.517049D+09 8.713531 20.063647 Vib (Bot) 0.189817D-01 -1.721664 -3.964278 Vib (V=0) 0.100036D+01 0.000156 0.000360 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.711169D+07 6.851973 15.777251 Rotational 0.726778D+02 1.861402 4.286036 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000023586 0.000004717 0.000000000 2 8 -0.000023586 -0.000004717 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023586 RMS 0.000013887 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024053 RMS 0.000024053 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.81714 ITU= 0 Eigenvalues --- 0.81714 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29782 -0.00002 0.00000 -0.00003 -0.00003 2.29779 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-3.540144D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d,p)|O2|BD817|27-Feb- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ,p) Freq||Title Card Required||0,1|O,-2.8562325417,-2.0232588606,0.|O, -1.6638912583,-1.7847906194,0.||Version=EM64W-G09RevD.01|HF=-150.25742 44|RMSD=1.008e-010|RMSF=1.389e-005|ZeroPoint=0.0037434|Thermal=0.00610 65|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.|Polar=11.0727008,1.4562626,4.0826397,0.0258708,-0.12935 38,4.4245817|PG=D*H [C*(O1.O1)]|NImag=0||0.78570787,0.15713975,0.03143 700,-0.00000005,0.00000024,0.00000787,-0.78570787,-0.15713975,0.000000 05,0.78570787,-0.15713975,-0.03143700,-0.00000024,0.15713975,0.0314370 0,0.00000005,-0.00000024,-0.00000787,-0.00000005,0.00000024,0.00000787 ||-0.00002359,-0.00000472,0.,0.00002359,0.00000472,0.|||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 27 13:24:58 2018.