Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1252. 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 07-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ks4817\Desktop\1styearlab\ks4817_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; --------------- o2 optimization --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0.6 O 0. 0. -0.6 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2 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 0.000000 0.000000 0.600000 2 8 0 0.000000 0.000000 -0.600000 --------------------------------------------------------------------- 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 0.600000 2 8 0 0.000000 0.000000 -0.600000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.8836531 43.8836531 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 28.2227844581 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= 9.69D-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 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) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -150.257039227 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0079 ********************************************************************** 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 -- -19.30568 -19.30542 -1.28988 -0.79328 -0.53356 Alpha occ. eigenvalues -- -0.52115 -0.51289 -0.24497 Alpha virt. eigenvalues -- -0.17388 0.23300 0.67663 0.71632 0.79100 Alpha virt. eigenvalues -- 0.80858 0.85459 0.91562 0.92729 1.29181 Alpha virt. eigenvalues -- 1.49155 1.52263 1.53128 1.53303 1.93107 Alpha virt. eigenvalues -- 1.93297 2.44199 2.55343 2.58368 2.80224 Alpha virt. eigenvalues -- 3.17649 3.51216 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.30568 -19.30542 -1.28988 -0.79328 -0.53356 1 1 O 1S 0.70224 0.70207 -0.15145 -0.16514 -0.06319 2 2S 0.01916 0.01802 0.35319 0.38824 0.11704 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 -0.00124 -0.00091 -0.18735 0.13660 0.46769 6 3S 0.00495 0.00959 0.21927 0.47989 0.29657 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 0.00041 -0.00195 -0.04677 0.03495 0.21929 10 4XX -0.00496 -0.00568 -0.00212 0.00507 0.00246 11 4YY -0.00494 -0.00563 -0.01079 -0.00325 -0.00100 12 4ZZ -0.00530 -0.00452 0.03323 -0.01890 -0.03574 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 -0.70207 -0.15145 0.16514 -0.06319 17 2S 0.01916 -0.01802 0.35319 -0.38824 0.11704 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 0.00124 -0.00091 0.18735 0.13660 -0.46769 21 3S 0.00495 -0.00959 0.21927 -0.47989 0.29657 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 -0.00041 -0.00195 0.04677 0.03495 -0.21929 25 4XX -0.00496 0.00568 -0.00212 -0.00507 0.00246 26 4YY -0.00494 0.00563 -0.01079 0.00325 -0.00100 27 4ZZ -0.00530 0.00452 0.03323 0.01890 -0.03574 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 -- -0.52115 -0.51289 -0.24497 -0.17388 0.23300 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09282 2 2S 0.00000 0.00000 0.00000 0.00000 0.24754 3 2PX 0.45775 0.00000 0.00000 0.52528 0.00000 4 2PY 0.00000 0.46574 0.53544 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.51570 6 3S 0.00000 0.00000 0.00000 0.00000 1.14384 7 3PX 0.26592 0.00000 0.00000 0.41539 0.00000 8 3PY 0.00000 0.25977 0.39822 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.06585 10 4XX 0.00000 0.00000 0.00000 0.00000 0.01236 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00600 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00028 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03710 0.00000 0.00000 0.00617 0.00000 15 4YZ 0.00000 -0.03246 0.00638 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.09282 17 2S 0.00000 0.00000 0.00000 0.00000 -0.24754 18 2PX 0.45775 0.00000 0.00000 -0.52528 0.00000 19 2PY 0.00000 0.46574 -0.53544 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.51570 21 3S 0.00000 0.00000 0.00000 0.00000 -1.14384 22 3PX 0.26592 0.00000 0.00000 -0.41539 0.00000 23 3PY 0.00000 0.25977 -0.39822 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.06585 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.01236 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00600 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00028 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03710 0.00000 0.00000 0.00617 0.00000 30 4YZ 0.00000 0.03246 0.00638 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.67663 0.71632 0.79100 0.80858 0.85459 1 1 O 1S -0.01737 -0.00206 0.00000 0.00000 0.02161 2 2S -0.91853 -0.26499 0.00000 0.00000 0.02140 3 2PX 0.00000 0.00000 0.65778 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.65354 0.00000 5 2PZ -0.10250 -0.54603 0.00000 0.00000 -0.53650 6 3S 1.39027 -0.66564 0.00000 0.00000 0.17268 7 3PX 0.00000 0.00000 -0.63235 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.63493 0.00000 9 3PZ -0.00682 1.45276 0.00000 0.00000 0.80243 10 4XX -0.25735 -0.04824 0.00000 0.00000 -0.07288 11 4YY -0.26658 -0.04871 0.00000 0.00000 -0.05565 12 4ZZ -0.35909 -0.37419 0.00000 0.00000 0.15653 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.07538 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.07376 0.00000 16 2 O 1S -0.01737 0.00206 0.00000 0.00000 0.02161 17 2S -0.91853 0.26499 0.00000 0.00000 0.02140 18 2PX 0.00000 0.00000 0.65778 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.65354 0.00000 20 2PZ 0.10250 -0.54603 0.00000 0.00000 0.53650 21 3S 1.39027 0.66564 0.00000 0.00000 0.17268 22 3PX 0.00000 0.00000 -0.63235 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.63493 0.00000 24 3PZ 0.00682 1.45276 0.00000 0.00000 -0.80243 25 4XX -0.25735 0.04824 0.00000 0.00000 -0.07288 26 4YY -0.26658 0.04871 0.00000 0.00000 -0.05565 27 4ZZ -0.35909 0.37419 0.00000 0.00000 0.15653 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.07538 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.07376 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.91562 0.92729 1.29181 1.49155 1.52263 1 1 O 1S 0.00000 0.00000 -0.07042 0.00000 0.00000 2 2S 0.00000 0.00000 -1.27745 0.00000 0.00000 3 2PX -0.64122 0.00000 0.00000 0.16817 0.00000 4 2PY 0.00000 -0.63277 0.00000 0.00000 0.16266 5 2PZ 0.00000 0.00000 0.19792 0.00000 0.00000 6 3S 0.00000 0.00000 4.99526 0.00000 0.00000 7 3PX 1.06888 0.00000 0.00000 0.01624 0.00000 8 3PY 0.00000 1.07510 0.00000 0.00000 0.01524 9 3PZ 0.00000 0.00000 -2.39316 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.32844 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.34183 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.27171 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00514 0.00000 0.00000 0.60318 0.00000 15 4YZ 0.00000 -0.00449 0.00000 0.00000 0.60365 16 2 O 1S 0.00000 0.00000 0.07042 0.00000 0.00000 17 2S 0.00000 0.00000 1.27745 0.00000 0.00000 18 2PX 0.64122 0.00000 0.00000 0.16817 0.00000 19 2PY 0.00000 0.63277 0.00000 0.00000 0.16266 20 2PZ 0.00000 0.00000 0.19792 0.00000 0.00000 21 3S 0.00000 0.00000 -4.99526 0.00000 0.00000 22 3PX -1.06888 0.00000 0.00000 0.01624 0.00000 23 3PY 0.00000 -1.07510 0.00000 0.00000 0.01524 24 3PZ 0.00000 0.00000 -2.39316 0.00000 0.00000 25 4XX 0.00000 0.00000 0.32844 0.00000 0.00000 26 4YY 0.00000 0.00000 0.34183 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.27171 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00514 0.00000 0.00000 -0.60318 0.00000 30 4YZ 0.00000 -0.00449 0.00000 0.00000 -0.60365 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.53128 1.53303 1.93107 1.93297 2.44199 1 1 O 1S 0.00000 0.00459 0.00000 0.00573 0.05807 2 2S 0.00000 0.00622 0.00000 0.01328 0.49060 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 0.00000 -0.01166 0.00000 0.00362 -0.45095 6 3S 0.00000 -0.02820 0.00000 -0.13068 -0.58334 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 0.00000 0.01736 0.00000 0.06158 0.47204 10 4XX 0.00000 0.59128 0.00000 0.67536 0.59203 11 4YY 0.00000 -0.56166 0.00000 -0.63586 0.60507 12 4ZZ 0.00000 0.00563 0.00000 -0.00160 -0.53268 13 4XY 0.66583 0.00000 0.75716 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 0.00000 0.00459 0.00000 -0.00573 0.05807 17 2S 0.00000 0.00622 0.00000 -0.01328 0.49060 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 0.00000 0.01166 0.00000 0.00362 0.45095 21 3S 0.00000 -0.02820 0.00000 0.13068 -0.58334 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 0.00000 -0.01736 0.00000 0.06158 -0.47204 25 4XX 0.00000 0.59128 0.00000 -0.67536 0.59203 26 4YY 0.00000 -0.56166 0.00000 0.63586 0.60507 27 4ZZ 0.00000 0.00563 0.00000 0.00160 -0.53268 28 4XY 0.66583 0.00000 -0.75716 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 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.55343 2.58368 2.80224 3.17649 3.51216 1 1 O 1S 0.00000 0.00000 -0.02921 -0.28554 -0.34886 2 2S 0.00000 0.00000 -0.36497 0.53517 -0.03103 3 2PX -0.02253 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.02226 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.57943 -0.08412 0.19461 6 3S 0.00000 0.00000 3.38674 1.40884 4.21467 7 3PX -0.51062 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.51124 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.21865 -0.03852 -1.23391 10 4XX 0.00000 0.00000 -0.50777 -0.91489 -1.23774 11 4YY 0.00000 0.00000 -0.52042 -0.92349 -1.24976 12 4ZZ 0.00000 0.00000 1.44849 -0.88235 -1.01895 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.02937 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.02937 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.02921 -0.28554 0.34886 17 2S 0.00000 0.00000 0.36497 0.53517 0.03103 18 2PX 0.02253 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.02226 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.57943 0.08412 0.19461 21 3S 0.00000 0.00000 -3.38674 1.40884 -4.21467 22 3PX 0.51062 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.51124 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.21865 0.03852 -1.23391 25 4XX 0.00000 0.00000 0.50777 -0.91489 1.23774 26 4YY 0.00000 0.00000 0.52042 -0.92349 1.24976 27 4ZZ 0.00000 0.00000 -1.44849 -0.88235 1.01895 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.02937 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.02937 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08049 2 2S -0.19780 0.57973 3 2PX 0.00000 0.00000 0.41907 4 2PY 0.00000 0.00000 0.00000 1.00722 5 2PZ -0.05049 0.08313 0.00000 0.00000 0.54499 6 3S -0.24198 0.59747 0.00000 0.00000 0.32632 7 3PX 0.00000 0.00000 0.24345 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.66841 0.00000 9 3PZ -0.02726 0.04538 0.00000 0.00000 0.23220 10 4XX -0.01629 0.00262 0.00000 0.00000 0.00450 11 4YY -0.01037 -0.01078 0.00000 0.00000 0.00224 12 4ZZ -0.01308 0.00006 0.00000 0.00000 -0.05103 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03396 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02340 0.00000 16 2 O 1S -0.00023 0.00807 0.00000 0.00000 0.04231 17 2S 0.00807 -0.02449 0.00000 0.00000 -0.12894 18 2PX 0.00000 0.00000 0.41907 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.13956 0.00000 20 2PZ -0.04231 0.12894 0.00000 0.00000 -0.47034 21 3S 0.04809 -0.14847 0.00000 0.00000 0.06414 22 3PX 0.00000 0.00000 0.24345 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.18447 0.00000 24 3PZ -0.00131 0.00876 0.00000 0.00000 -0.21309 25 4XX 0.00301 -0.00484 0.00000 0.00000 0.00171 26 4YY 0.00329 -0.00532 0.00000 0.00000 0.00400 27 4ZZ -0.01289 0.02974 0.00000 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4XX -0.00428 0.00000 0.00000 0.00089 -0.00005 26 4YY -0.00215 0.00000 0.00000 0.00077 0.00006 27 4ZZ 0.01155 0.00000 0.00000 -0.01748 -0.00012 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01973 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02194 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00037 12 4ZZ -0.00042 0.00557 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00275 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00219 16 2 O 1S 0.00329 -0.01289 0.00000 0.00000 0.00000 17 2S -0.00532 0.02974 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03396 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03706 20 2PZ -0.00400 0.04071 0.00000 0.00000 0.00000 21 3S -0.00215 0.01155 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01973 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.02194 24 3PZ -0.00077 0.01748 0.00000 0.00000 0.00000 25 4XX 0.00006 -0.00012 0.00000 0.00000 0.00000 26 4YY 0.00020 -0.00077 0.00000 0.00000 0.00000 27 4ZZ -0.00077 0.00406 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 -0.00275 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00203 16 17 18 19 20 16 2 O 1S 2.08049 17 2S -0.19780 0.57973 18 2PX 0.00000 0.00000 0.41907 19 2PY 0.00000 0.00000 0.00000 1.00722 20 2PZ 0.05049 -0.08313 0.00000 0.00000 0.54499 21 3S -0.24198 0.59747 0.00000 0.00000 -0.32632 22 3PX 0.00000 0.00000 0.24345 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.66841 0.00000 24 3PZ 0.02726 -0.04538 0.00000 0.00000 0.23220 25 4XX -0.01629 0.00262 0.00000 0.00000 -0.00450 26 4YY -0.01037 -0.01078 0.00000 0.00000 -0.00224 27 4ZZ -0.01308 0.00006 0.00000 0.00000 0.05103 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03396 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02340 0.00000 21 22 23 24 25 21 3S 0.73288 22 3PX 0.00000 0.14143 23 3PY 0.00000 0.00000 0.45211 24 3PZ -0.14307 0.00000 0.00000 0.10300 25 4XX 0.00524 0.00000 0.00000 -0.00165 0.00019 26 4YY -0.00861 0.00000 0.00000 -0.00036 0.00012 27 4ZZ -0.02491 0.00000 0.00000 0.02009 -0.00040 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01973 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01178 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00037 27 4ZZ -0.00042 0.00557 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00275 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00219 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08049 2 2S -0.04622 0.57973 3 2PX 0.00000 0.00000 0.41907 4 2PY 0.00000 0.00000 0.00000 1.00722 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54499 6 3S -0.04048 0.45625 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12210 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.33522 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11645 10 4XX -0.00055 0.00144 0.00000 0.00000 0.00000 11 4YY -0.00035 -0.00590 0.00000 0.00000 0.00000 12 4ZZ -0.00044 0.00003 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 0.00000 0.00004 0.00000 0.00000 -0.00048 17 2S 0.00004 -0.00219 0.00000 0.00000 0.01835 18 2PX 0.00000 0.00000 0.01862 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00620 0.00000 20 2PZ -0.00048 0.01835 0.00000 0.00000 0.09563 21 3S 0.00210 -0.03852 0.00000 0.00000 -0.01237 22 3PX 0.00000 0.00000 0.03983 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.03018 0.00000 24 3PZ -0.00013 0.00417 0.00000 0.00000 0.04310 25 4XX 0.00000 -0.00027 0.00000 0.00000 -0.00013 26 4YY 0.00000 -0.00030 0.00000 0.00000 -0.00031 27 4ZZ -0.00083 0.01077 0.00000 0.00000 0.01541 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00623 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00680 0.00000 6 7 8 9 10 6 3S 0.73288 7 3PX 0.00000 0.14143 8 3PY 0.00000 0.00000 0.45211 9 3PZ 0.00000 0.00000 0.00000 0.10300 10 4XX 0.00366 0.00000 0.00000 0.00000 0.00019 11 4YY -0.00602 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.01741 0.00000 0.00000 0.00000 -0.00013 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 0.00210 0.00000 0.00000 -0.00013 0.00000 17 2S -0.03852 0.00000 0.00000 0.00417 -0.00027 18 2PX 0.00000 0.03983 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.03018 0.00000 0.00000 20 2PZ -0.01237 0.00000 0.00000 0.04310 -0.00013 21 3S -0.09423 0.00000 0.00000 -0.04476 -0.00106 22 3PX 0.00000 0.07064 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.09100 0.00000 0.00000 24 3PZ -0.04476 0.00000 0.00000 0.01903 -0.00039 25 4XX -0.00106 0.00000 0.00000 -0.00039 -0.00001 26 4YY -0.00053 0.00000 0.00000 -0.00034 0.00000 27 4ZZ 0.00486 0.00000 0.00000 0.00782 -0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00503 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00559 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00037 12 4ZZ -0.00014 0.00557 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00275 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00219 16 2 O 1S 0.00000 -0.00083 0.00000 0.00000 0.00000 17 2S -0.00030 0.01077 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00623 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00680 20 2PZ -0.00031 0.01541 0.00000 0.00000 0.00000 21 3S -0.00053 0.00486 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00503 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00559 24 3PZ -0.00034 0.00782 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 26 4YY 0.00003 -0.00017 0.00000 0.00000 0.00000 27 4ZZ -0.00017 0.00203 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 0.00110 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 16 17 18 19 20 16 2 O 1S 2.08049 17 2S -0.04622 0.57973 18 2PX 0.00000 0.00000 0.41907 19 2PY 0.00000 0.00000 0.00000 1.00722 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54499 21 3S -0.04048 0.45625 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12210 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.33522 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11645 25 4XX -0.00055 0.00144 0.00000 0.00000 0.00000 26 4YY -0.00035 -0.00590 0.00000 0.00000 0.00000 27 4ZZ -0.00044 0.00003 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 0.73288 22 3PX 0.00000 0.14143 23 3PY 0.00000 0.00000 0.45211 24 3PZ 0.00000 0.00000 0.00000 0.10300 25 4XX 0.00366 0.00000 0.00000 0.00000 0.00019 26 4YY -0.00602 0.00000 0.00000 0.00000 0.00004 27 4ZZ -0.01741 0.00000 0.00000 0.00000 -0.00013 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 0.00037 27 4ZZ -0.00014 0.00557 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00275 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00219 Gross orbital populations: 1 1 1 O 1S 1.99315 2 2S 0.97737 3 2PX 0.60586 4 2PY 1.31286 5 2PZ 0.82064 6 3S 0.94438 7 3PX 0.37903 8 3PY 0.67175 9 3PZ 0.24796 10 4XX 0.00276 11 4YY -0.01360 12 4ZZ 0.02734 13 4XY 0.00000 14 4XZ 0.01511 15 4YZ 0.01539 16 2 O 1S 1.99315 17 2S 0.97737 18 2PX 0.60586 19 2PY 1.31286 20 2PZ 0.82064 21 3S 0.94438 22 3PX 0.37903 23 3PY 0.67175 24 3PZ 0.24796 25 4XX 0.00276 26 4YY -0.01360 27 4ZZ 0.02734 28 4XY 0.00000 29 4XZ 0.01511 30 4YZ 0.01539 Condensed to atoms (all electrons): 1 2 1 O 7.907108 0.092892 2 O 0.092892 7.907108 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): = 42.8446 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= -8.9486 YY= -10.6854 ZZ= -10.3270 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0384 YY= -0.6984 ZZ= -0.3400 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= -5.6146 YYYY= -7.2497 ZZZZ= -27.3443 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1440 XXZZ= -5.2341 YYZZ= -6.5135 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.822278445813D+01 E-N=-4.111448252032D+02 KE= 1.490740889963D+02 Symmetry AG KE= 6.928743809485D+01 Symmetry B1G KE= 2.012293636517D-34 Symmetry B2G KE= 4.371903499566D-33 Symmetry B3G KE= 5.946937713470D+00 Symmetry AU KE= 4.427312090104D-34 Symmetry B1U KE= 6.473851052429D+01 Symmetry B2U KE= 4.600056758783D+00 Symmetry B3U KE= 4.501145904886D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.305681 29.039568 2 (SGU)--O -19.305421 29.036054 3 (SGG)--O -1.289884 2.881756 4 (SGU)--O -0.793284 3.333201 5 (SGG)--O -0.533561 2.722394 6 (PIU)--O -0.521149 2.250573 7 (PIU)--O -0.512888 2.300028 8 (PIG)--O -0.244975 2.973469 9 (PIG)--V -0.173875 2.902288 10 (SGU)--V 0.233002 3.876032 11 (SGG)--V 0.676628 1.850713 12 (SGU)--V 0.716316 2.906991 13 (PIU)--V 0.790998 3.353326 14 (PIU)--V 0.808580 3.312933 15 (SGG)--V 0.854594 2.621353 16 (PIG)--V 0.915622 3.262765 17 (PIG)--V 0.927287 3.191799 18 (SGU)--V 1.291807 2.423871 19 (PIU)--V 1.491555 2.843009 20 (PIU)--V 1.522634 2.833946 21 (DLTG)--V 1.531276 2.613471 22 (DLTG)--V 1.533029 2.614235 23 (DLTU)--V 1.931066 3.041214 24 (DLTU)--V 1.932971 3.042000 25 (SGG)--V 2.441986 4.356183 26 (PIG)--V 2.553427 3.768857 27 (PIG)--V 2.583680 3.768641 28 (SGU)--V 2.802242 4.977374 29 (SGG)--V 3.176490 9.315319 30 (SGU)--V 3.512162 9.761878 Total kinetic energy from orbitals= 1.490740889963D+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: o2 optimization 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) 1.99993 -19.15737 2 O 1 S Val( 2S) 1.79883 -0.97717 3 O 1 S Ryd( 3S) 0.01320 0.97113 4 O 1 S Ryd( 4S) 0.00000 3.22247 5 O 1 px Val( 2p) 0.99629 -0.33987 6 O 1 px Ryd( 3p) 0.00000 0.85484 7 O 1 py Val( 2p) 1.99234 -0.37323 8 O 1 py Ryd( 3p) 0.00479 0.87043 9 O 1 pz Val( 2p) 1.18116 -0.30942 10 O 1 pz Ryd( 3p) 0.00459 0.90760 11 O 1 dxy Ryd( 3d) 0.00000 1.73117 12 O 1 dxz Ryd( 3d) 0.00371 2.01332 13 O 1 dyz Ryd( 3d) 0.00288 2.04496 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73291 15 O 1 dz2 Ryd( 3d) 0.00218 2.58156 16 O 2 S Cor( 1S) 1.99993 -19.15737 17 O 2 S Val( 2S) 1.79883 -0.97717 18 O 2 S Ryd( 3S) 0.01320 0.97113 19 O 2 S Ryd( 4S) 0.00000 3.22247 20 O 2 px Val( 2p) 0.99629 -0.33987 21 O 2 px Ryd( 3p) 0.00000 0.85484 22 O 2 py Val( 2p) 1.99234 -0.37323 23 O 2 py Ryd( 3p) 0.00479 0.87043 24 O 2 pz Val( 2p) 1.18116 -0.30942 25 O 2 pz Ryd( 3p) 0.00459 0.90760 26 O 2 dxy Ryd( 3d) 0.00000 1.73117 27 O 2 dxz Ryd( 3d) 0.00371 2.01332 28 O 2 dyz Ryd( 3d) 0.00288 2.04496 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73291 30 O 2 dz2 Ryd( 3d) 0.00218 2.58156 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99993 5.96861 0.03146 8.00000 O 2 0.00000 1.99993 5.96861 0.03146 8.00000 ======================================================================= * Total * 0.00000 3.99986 11.93722 0.06292 16.00000 Natural Population -------------------------------------------------------- Core 3.99986 ( 99.9965% of 4) Valence 11.93722 ( 99.4769% of 12) Natural Minimal Basis 15.93708 ( 99.6068% of 16) Natural Rydberg Basis 0.06292 ( 0.3932% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.80)2p( 4.17)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.80)2p( 4.17)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 15.98880 0.01120 2 2 0 4 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99986 ( 99.997% of 4) Valence Lewis 11.98894 ( 99.908% of 12) ================== ============================ Total Lewis 15.98880 ( 99.930% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01120 ( 0.070% of 16) ================== ============================ Total non-Lewis 0.01120 ( 0.070% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 20.89%)p 3.78( 78.90%)d 0.01( 0.21%) 0.0000 -0.4443 0.1071 0.0002 0.0000 0.0000 0.0000 0.0000 0.8859 -0.0648 0.0000 0.0000 0.0000 -0.0043 -0.0454 ( 50.00%) 0.7071* O 2 s( 20.89%)p 3.78( 78.90%)d 0.01( 0.21%) 0.0000 -0.4443 0.1071 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8859 0.0648 0.0000 0.0000 0.0000 -0.0043 -0.0454 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.9981 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0609 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.9981 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0609 0.0000 0.0000 0.0000 3. (1.99993) 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. (1.99993) 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. (1.99934) LP ( 1) O 1 s( 80.17%)p 0.25( 19.82%)d 0.00( 0.01%) 0.0000 0.8950 0.0266 0.0001 0.0000 0.0000 0.0000 0.0000 0.4452 -0.0011 0.0000 0.0000 0.0000 0.0066 -0.0075 6. (1.99512) LP ( 2) O 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0290 0.0000 0.0000 0.0000 0.0000 -0.0236 0.0000 0.0000 7. (1.99934) LP ( 1) O 2 s( 80.17%)p 0.25( 19.82%)d 0.00( 0.01%) 0.0000 0.8950 0.0266 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4452 0.0011 0.0000 0.0000 0.0000 0.0066 -0.0075 8. (1.99512) LP ( 2) O 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0290 0.0000 0.0000 0.0000 0.0000 0.0236 0.0000 0.0000 9. (0.00488) RY*( 1) O 1 s( 0.00%)p 1.00( 63.71%)d 0.57( 36.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 0.7981 0.0000 0.0000 0.0000 0.0000 0.6024 0.0000 0.0000 10. (0.00071) RY*( 2) O 1 s( 44.97%)p 1.22( 55.02%)d 0.00( 0.01%) 0.0000 0.0369 0.6672 -0.0564 0.0000 0.0000 0.0000 0.0000 -0.1159 -0.7327 0.0000 0.0000 0.0000 0.0079 -0.0036 11. (0.00001) RY*( 3) O 1 s( 0.03%)p 7.24( 0.19%)d99.99( 99.79%) 12. (0.00000) RY*( 4) O 1 s( 54.11%)p 0.85( 45.88%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) O 1 s( 99.82%)p 0.00( 0.18%)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( 0.37%)d99.99( 99.63%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 36.35%)d 1.75( 63.65%) 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%) 19. (0.00488) RY*( 1) O 2 s( 0.00%)p 1.00( 63.71%)d 0.57( 36.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 0.7981 0.0000 0.0000 0.0000 0.0000 -0.6024 0.0000 0.0000 20. (0.00071) RY*( 2) O 2 s( 44.97%)p 1.22( 55.02%)d 0.00( 0.01%) 0.0000 0.0369 0.6672 -0.0564 0.0000 0.0000 0.0000 0.0000 0.1159 0.7327 0.0000 0.0000 0.0000 0.0079 -0.0036 21. (0.00001) RY*( 3) O 2 s( 0.03%)p 7.24( 0.19%)d99.99( 99.79%) 22. (0.00000) RY*( 4) O 2 s( 54.11%)p 0.85( 45.88%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) O 2 s( 99.82%)p 0.00( 0.18%)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( 0.37%)d99.99( 99.63%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 36.35%)d 1.75( 63.65%) 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%) 29. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 20.89%)p 3.78( 78.90%)d 0.01( 0.21%) ( 50.00%) -0.7071* O 2 s( 20.89%)p 3.78( 78.90%)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( 99.63%)d 0.00( 0.37%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 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 1.02 20.21 0.128 4. CR ( 1) O 2 / 10. RY*( 2) O 1 1.02 20.21 0.128 5. LP ( 1) O 1 / 20. RY*( 2) O 2 1.16 1.95 0.043 6. LP ( 2) O 1 / 19. RY*( 1) O 2 5.03 1.63 0.081 7. LP ( 1) O 2 / 10. RY*( 2) O 1 1.16 1.95 0.043 8. LP ( 2) O 2 / 9. RY*( 1) O 1 5.03 1.63 0.081 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 -1.11729 2. BD ( 2) O 1 - O 2 2.00000 -0.52115 3. CR ( 1) O 1 1.99993 -19.15750 20(v) 4. CR ( 1) O 2 1.99993 -19.15750 10(v) 5. LP ( 1) O 1 1.99934 -0.89617 20(v) 6. LP ( 2) O 1 1.99512 -0.37493 19(v) 7. LP ( 1) O 2 1.99934 -0.89617 10(v) 8. LP ( 2) O 2 1.99512 -0.37493 9(v) 9. RY*( 1) O 1 0.00488 1.25772 10. RY*( 2) O 1 0.00071 1.05219 11. RY*( 3) O 1 0.00001 2.57939 12. RY*( 4) O 1 0.00000 0.82246 13. RY*( 5) O 1 0.00000 3.20119 14. RY*( 6) O 1 0.00000 1.73117 15. RY*( 7) O 1 0.00000 2.01096 16. RY*( 8) O 1 0.00000 1.65937 17. RY*( 9) O 1 0.00000 1.73312 18. RY*( 10) O 1 0.00000 0.85489 19. RY*( 1) O 2 0.00488 1.25772 20. RY*( 2) O 2 0.00071 1.05219 21. RY*( 3) O 2 0.00001 2.57939 22. RY*( 4) O 2 0.00000 0.82246 23. RY*( 5) O 2 0.00000 3.20119 24. RY*( 6) O 2 0.00000 1.73117 25. RY*( 7) O 2 0.00000 2.01096 26. RY*( 8) O 2 0.00000 1.65937 27. RY*( 9) O 2 0.00000 1.73312 28. RY*( 10) O 2 0.00000 0.85489 29. BD*( 1) O 1 - O 2 0.00000 0.39133 30. BD*( 2) O 1 - O 2 0.00000 -0.15397 ------------------------------- Total Lewis 15.98880 ( 99.9300%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01120 ( 0.0700%) ------------------------------- 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 0.000000000 0.000000000 0.026064458 2 8 0.000000000 0.000000000 -0.026064458 ------------------------------------------------------------------- Cartesian Forces: Max 0.026064458 RMS 0.015048322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026064458 RMS 0.026064458 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 1.04823 ITU= 0 Eigenvalues --- 1.04823 RFO step: Lambda=-6.47697579D-04 EMin= 1.04823065D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01757149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.61D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26767 0.02606 0.00000 0.02485 0.02485 2.29252 Item Value Threshold Converged? Maximum Force 0.026064 0.000450 NO RMS Force 0.026064 0.000300 NO Maximum Displacement 0.012425 0.001800 NO RMS Displacement 0.017571 0.001200 NO Predicted change in Energy=-3.240488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.606575 2 8 0 0.000000 0.000000 -0.606575 --------------------------------------------------------------------- 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 0.606575 2 8 0 0.000000 0.000000 -0.606575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.9374533 42.9374533 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 27.9168629047 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= 1.01D-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: "\\icnas3.cc.ic.ac.uk\ks4817\Desktop\1styearlab\ks4817_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) 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) = -150.257412927 A.U. after 6 cycles NFock= 6 Conv=0.43D-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 0.000000000 0.000000000 0.004349895 2 8 0.000000000 0.000000000 -0.004349895 ------------------------------------------------------------------- Cartesian Forces: Max 0.004349895 RMS 0.002511413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004349895 RMS 0.004349895 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= -3.74D-04 DEPred=-3.24D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D-01 7.4550D-02 Trust test= 1.15D+00 RLast= 2.48D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.87383 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.87383 RFO step: Lambda= 0.00000000D+00 EMin= 8.73831144D-01 Quartic linear search produced a step of 0.21219. Iteration 1 RMS(Cart)= 0.00372846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.61D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29252 0.00435 0.00527 0.00000 0.00527 2.29779 Item Value Threshold Converged? Maximum Force 0.004350 0.000450 NO RMS Force 0.004350 0.000300 NO Maximum Displacement 0.002636 0.001800 NO RMS Displacement 0.003728 0.001200 NO Predicted change in Energy=-1.078880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607970 2 8 0 0.000000 0.000000 -0.607970 --------------------------------------------------------------------- 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 0.607970 2 8 0 0.000000 0.000000 -0.607970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7406187 42.7406187 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 27.8528009196 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: "\\icnas3.cc.ic.ac.uk\ks4817\Desktop\1styearlab\ks4817_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) 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 6 cycles NFock= 6 Conv=0.92D-09 -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 0.000000000 0.000000000 -0.000002349 2 8 0.000000000 0.000000000 0.000002349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000001356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002349 RMS 0.000002349 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.14D-05 DEPred=-1.08D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-03 DXNew= 5.0454D-01 1.5819D-02 Trust test= 1.06D+00 RLast= 5.27D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.82541 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.82541 RFO step: Lambda= 0.00000000D+00 EMin= 8.25407396D-01 Quartic linear search produced a step of -0.00055. Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.80D-23 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29779 0.00000 0.00000 0.00000 0.00000 2.29779 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-3.342650D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607970 2 8 0 0.000000 0.000000 -0.607970 --------------------------------------------------------------------- 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 0.607970 2 8 0 0.000000 0.000000 -0.607970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7406187 42.7406187 ********************************************************************** 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 -1.27670 -0.79819 -0.53152 Alpha occ. eigenvalues -- -0.51529 -0.50757 -0.25015 Alpha virt. eigenvalues -- -0.17926 0.21211 0.67695 0.71503 0.79234 Alpha virt. eigenvalues -- 0.80967 0.86022 0.91525 0.92700 1.28459 Alpha virt. eigenvalues -- 1.48361 1.51447 1.53776 1.53951 1.92371 Alpha virt. eigenvalues -- 1.92561 2.41020 2.53687 2.56710 2.80548 Alpha virt. eigenvalues -- 3.17185 3.50549 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.30735 -19.30711 -1.27670 -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 0.13214 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 0.13214 -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 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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 0.04439 -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 0.72775 22 3PX 0.00000 0.14407 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 0.81144 6 3S 0.94536 7 3PX 0.38178 8 3PY 0.67376 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 0.81144 21 3S 0.94536 22 3PX 0.38178 23 3PY 0.67376 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 7.901693 0.098307 2 O 0.098307 7.901693 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): = 43.4106 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= -0.7148 ZZ= -0.3045 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= -27.8480 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1536 XXZZ= -5.3249 YYZZ= -6.6137 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785280091962D+01 E-N=-4.103821770687D+02 KE= 1.490171242326D+02 Symmetry AG KE= 6.923910828091D+01 Symmetry B1G KE= 1.897314201930D-34 Symmetry B2G KE= 3.649522241538D-33 Symmetry B3G KE= 5.933037849977D+00 Symmetry AU KE= 4.118032960012D-34 Symmetry B1U KE= 6.475494720116D+01 Symmetry B2U KE= 4.595208616779D+00 Symmetry B3U KE= 4.494822283748D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.307348 29.039969 2 (SGU)--O -19.307110 29.036921 3 (SGG)--O -1.276699 2.862773 4 (SGU)--O -0.798186 3.340553 5 (SGG)--O -0.531521 2.716812 6 (PIU)--O -0.515286 2.247411 7 (PIU)--O -0.507565 2.297604 8 (PIG)--O -0.250150 2.966519 9 (PIG)--V -0.179257 2.895938 10 (SGU)--V 0.212106 3.894859 11 (SGG)--V 0.676952 1.854998 12 (SGU)--V 0.715029 2.862964 13 (PIU)--V 0.792341 3.376156 14 (PIU)--V 0.809670 3.334167 15 (SGG)--V 0.860224 2.640459 16 (PIG)--V 0.915247 3.261862 17 (PIG)--V 0.926996 3.191462 18 (SGU)--V 1.284588 2.405351 19 (PIU)--V 1.483611 2.811506 20 (PIU)--V 1.514469 2.803302 21 (DLTG)--V 1.537761 2.617627 22 (DLTG)--V 1.539507 2.618409 23 (DLTU)--V 1.923708 3.032584 24 (DLTU)--V 1.925606 3.033335 25 (SGG)--V 2.410199 4.338691 26 (PIG)--V 2.536869 3.751135 27 (PIG)--V 2.567096 3.750954 28 (SGU)--V 2.805478 4.890731 29 (SGG)--V 3.171852 9.314906 30 (SGU)--V 3.505486 9.742214 Total kinetic energy from orbitals= 1.490171242326D+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: o2 optimization 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 -19.16343 2 O 1 S Val( 2S) 1.80818 -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) 1.17284 -0.31072 10 O 1 pz Ryd( 3p) 0.00428 0.91083 11 O 1 dxy Ryd( 3d) 0.00000 1.73073 12 O 1 dxz Ryd( 3d) 0.00353 2.00195 13 O 1 dyz Ryd( 3d) 0.00274 2.03340 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73247 15 O 1 dz2 Ryd( 3d) 0.00221 2.56481 16 O 2 S Cor( 1S) 1.99994 -19.16343 17 O 2 S Val( 2S) 1.80818 -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) 1.17284 -0.31072 25 O 2 pz Ryd( 3p) 0.00428 0.91083 26 O 2 dxy Ryd( 3d) 0.00000 1.73073 27 O 2 dxz Ryd( 3d) 0.00353 2.00195 28 O 2 dyz Ryd( 3d) 0.00274 2.03340 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73247 30 O 2 dz2 Ryd( 3d) 0.00221 2.56481 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( 19.94%)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( 19.94%)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 0.6188 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 -0.1109 -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 -0.6188 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 0.1109 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( 19.94%)p 4.01( 79.85%)d 0.01( 0.21%) ( 50.00%) -0.7071* O 2 s( 19.94%)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 -1.08721 2. BD ( 2) O 1 - O 2 2.00000 -0.51529 3. CR ( 1) O 1 1.99994 -19.16354 20(v) 4. CR ( 1) O 2 1.99994 -19.16354 10(v) 5. LP ( 1) O 1 1.99946 -0.90187 20(v) 6. LP ( 2) O 1 1.99559 -0.37520 19(v) 7. LP ( 1) O 2 1.99946 -0.90187 10(v) 8. LP ( 2) O 2 1.99559 -0.37520 9(v) 9. RY*( 1) O 1 0.00441 1.27572 10. RY*( 2) O 1 0.00059 1.06553 11. RY*( 3) O 1 0.00001 2.56033 12. RY*( 4) O 1 0.00000 0.82491 13. RY*( 5) O 1 0.00000 3.18897 14. RY*( 6) O 1 0.00000 1.73073 15. RY*( 7) O 1 0.00000 1.99972 16. RY*( 8) O 1 0.00000 1.62974 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 1.27572 20. RY*( 2) O 2 0.00059 1.06553 21. RY*( 3) O 2 0.00001 2.56033 22. RY*( 4) O 2 0.00000 0.82491 23. RY*( 5) O 2 0.00000 3.18897 24. RY*( 6) O 2 0.00000 1.73073 25. RY*( 7) O 2 0.00000 1.99972 26. RY*( 8) O 2 0.00000 1.62974 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 0.35935 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-122|FOpt|RB3LYP|6-31G(d,p)|O2|KS4817|07-Mar -2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||o2 optimization||0,1|O,0.,0.,0.6079701185|O,0 .,0.,-0.6079701185||Version=EM64W-G09RevD.01|HF=-150.2574244|RMSD=9.16 9e-010|RMSF=1.356e-006|Dipole=0.,0.,0.|Quadrupole=0.7578378,-0.5314637 ,-0.2263741,0.,0.,0.|PG=D*H [C*(O1.O1)]||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 2 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 14:08:07 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: "\\icnas3.cc.ic.ac.uk\ks4817\Desktop\1styearlab\ks4817_o2_optf_pop.chk" --------------- o2 optimization --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.,0.,0.6079701185 O,0,0.,0.,-0.6079701185 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2159 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 0.000000 0.000000 0.607970 2 8 0 0.000000 0.000000 -0.607970 --------------------------------------------------------------------- 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 0.607970 2 8 0 0.000000 0.000000 -0.607970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7406187 42.7406187 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 27.8528009196 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: "\\icnas3.cc.ic.ac.uk\ks4817\Desktop\1styearlab\ks4817_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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -150.257424351 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -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 0.70892219D-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= 6.10D-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 4.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.68D-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. Alpha occ. eigenvalues -- -19.30735 -19.30711 -1.27670 -0.79819 -0.53152 Alpha occ. eigenvalues -- -0.51529 -0.50757 -0.25015 Alpha virt. eigenvalues -- -0.17926 0.21211 0.67695 0.71503 0.79234 Alpha virt. eigenvalues -- 0.80967 0.86022 0.91525 0.92700 1.28459 Alpha virt. eigenvalues -- 1.48361 1.51447 1.53776 1.53951 1.92371 Alpha virt. eigenvalues -- 1.92561 2.41020 2.53687 2.56710 2.80548 Alpha virt. eigenvalues -- 3.17185 3.50549 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.30735 -19.30711 -1.27670 -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 0.13214 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 0.13214 -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 -- -0.51529 -0.50757 -0.25015 -0.17926 0.21211 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 1.05205 7 3PX 0.26840 0.00000 0.00000 0.41066 0.00000 8 3PY 0.00000 0.26212 0.39376 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00542 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 -0.00303 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 -1.05205 22 3PX 0.26840 0.00000 0.00000 -0.41066 0.00000 23 3PY 0.00000 0.26212 -0.39376 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00542 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 0.00303 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 0.86022 1 1 O 1S -0.01695 0.00044 0.00000 0.00000 0.02152 2 2S -0.91893 -0.27176 0.00000 0.00000 0.03137 3 2PX 0.00000 0.00000 0.66069 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.65627 0.00000 5 2PZ -0.10435 -0.54168 0.00000 0.00000 -0.53999 6 3S 1.39577 -0.61522 0.00000 0.00000 0.15234 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 0.00719 1.43956 0.00000 0.00000 0.79537 10 4XX -0.25809 -0.05106 0.00000 0.00000 -0.07084 11 4YY -0.26693 -0.05129 0.00000 0.00000 -0.05370 12 4ZZ -0.35892 -0.36717 0.00000 0.00000 0.16600 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.07124 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 0.27176 0.00000 0.00000 0.03137 18 2PX 0.00000 0.00000 0.66069 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.65627 0.00000 20 2PZ 0.10435 -0.54168 0.00000 0.00000 0.53999 21 3S 1.39577 0.61522 0.00000 0.00000 0.15234 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 -0.00719 1.43956 0.00000 0.00000 -0.79537 25 4XX -0.25809 0.05106 0.00000 0.00000 -0.07084 26 4YY -0.26693 0.05129 0.00000 0.00000 -0.05370 27 4ZZ -0.35892 0.36717 0.00000 0.00000 0.16600 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.07124 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 1.28459 1.48361 1.51447 1 1 O 1S 0.00000 0.00000 -0.07072 0.00000 0.00000 2 2S 0.00000 0.00000 -1.26649 0.00000 0.00000 3 2PX -0.64120 0.00000 0.00000 0.15701 0.00000 4 2PY 0.00000 -0.63281 0.00000 0.00000 0.15172 5 2PZ 0.00000 0.00000 0.20098 0.00000 0.00000 6 3S 0.00000 0.00000 4.83812 0.00000 0.00000 7 3PX 1.05859 0.00000 0.00000 0.02243 0.00000 8 3PY 0.00000 1.06470 0.00000 0.00000 0.02133 9 3PZ 0.00000 0.00000 -2.33064 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 0.00000 17 2S 0.00000 0.00000 1.26649 0.00000 0.00000 18 2PX 0.64120 0.00000 0.00000 0.15701 0.00000 19 2PY 0.00000 0.63281 0.00000 0.00000 0.15172 20 2PZ 0.00000 0.00000 0.20098 0.00000 0.00000 21 3S 0.00000 0.00000 -4.83812 0.00000 0.00000 22 3PX -1.05859 0.00000 0.00000 0.02243 0.00000 23 3PY 0.00000 -1.06470 0.00000 0.00000 0.02133 24 3PZ 0.00000 0.00000 -2.33064 0.00000 0.00000 25 4XX 0.00000 0.00000 0.32461 0.00000 0.00000 26 4YY 0.00000 0.00000 0.33827 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.27841 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00042 0.00000 0.00000 -0.60504 0.00000 30 4YZ 0.00000 0.00019 0.00000 0.00000 -0.60547 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.53776 1.53951 1.92371 1.92561 2.41020 1 1 O 1S 0.00000 0.00453 0.00000 0.00573 0.04920 2 2S 0.00000 0.00620 0.00000 0.01371 0.48363 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 0.00000 -0.01190 0.00000 0.00311 -0.45078 6 3S 0.00000 -0.02807 0.00000 -0.12796 -0.54710 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 0.00000 0.01711 0.00000 0.06063 0.45630 10 4XX 0.00000 0.59308 0.00000 0.67279 0.56619 11 4YY 0.00000 -0.56336 0.00000 -0.63331 0.57965 12 4ZZ 0.00000 0.00534 0.00000 -0.00142 -0.53852 13 4XY 0.66785 0.00000 0.75421 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 0.00000 0.00453 0.00000 -0.00573 0.04920 17 2S 0.00000 0.00620 0.00000 -0.01371 0.48363 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 0.00000 0.01190 0.00000 0.00311 0.45078 21 3S 0.00000 -0.02807 0.00000 0.12796 -0.54710 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 0.00000 -0.01711 0.00000 0.06063 -0.45630 25 4XX 0.00000 0.59308 0.00000 -0.67279 0.56619 26 4YY 0.00000 -0.56336 0.00000 0.63331 0.57965 27 4ZZ 0.00000 0.00534 0.00000 0.00142 -0.53852 28 4XY 0.66785 0.00000 -0.75421 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 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.53687 2.56710 2.80548 3.17185 3.50549 1 1 O 1S 0.00000 0.00000 -0.03398 -0.28749 -0.34704 2 2S 0.00000 0.00000 -0.40347 0.51978 -0.01599 3 2PX -0.01091 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.01067 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.54423 -0.07271 0.19177 6 3S 0.00000 0.00000 3.34854 1.42171 4.09594 7 3PX -0.49704 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.49764 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.20549 -0.04675 -1.18373 10 4XX 0.00000 0.00000 -0.52054 -0.92877 -1.22992 11 4YY 0.00000 0.00000 -0.53313 -0.93753 -1.24179 12 4ZZ 0.00000 0.00000 1.43525 -0.86541 -1.02395 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.01430 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.01430 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.03398 -0.28749 0.34704 17 2S 0.00000 0.00000 0.40347 0.51978 0.01599 18 2PX 0.01091 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.01067 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.54423 0.07271 0.19177 21 3S 0.00000 0.00000 -3.34854 1.42171 -4.09594 22 3PX 0.49704 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.49764 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.20549 0.04675 -1.18373 25 4XX 0.00000 0.00000 0.52054 -0.92877 1.22992 26 4YY 0.00000 0.00000 0.53313 -0.93753 1.24179 27 4ZZ 0.00000 0.00000 -1.43525 -0.86541 1.02395 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.01430 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.01430 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08069 2 2S -0.19870 0.58263 3 2PX 0.00000 0.00000 0.41866 4 2PY 0.00000 0.00000 0.00000 1.00555 5 2PZ -0.04982 0.08256 0.00000 0.00000 0.54009 6 3S -0.24265 0.59935 0.00000 0.00000 0.31800 7 3PX 0.00000 0.00000 0.24560 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.66523 0.00000 9 3PZ -0.02648 0.04428 0.00000 0.00000 0.23332 10 4XX -0.01624 0.00263 0.00000 0.00000 0.00417 11 4YY -0.01034 -0.01076 0.00000 0.00000 0.00199 12 4ZZ -0.01336 0.00050 0.00000 0.00000 -0.05036 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03319 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02283 0.00000 16 2 O 1S -0.00080 0.00907 0.00000 0.00000 0.04007 17 2S 0.00907 -0.02656 0.00000 0.00000 -0.12343 18 2PX 0.00000 0.00000 0.41866 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.13843 0.00000 20 2PZ -0.04007 0.12343 0.00000 0.00000 -0.47025 21 3S 0.04802 -0.14655 0.00000 0.00000 0.06542 22 3PX 0.00000 0.00000 0.24560 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.17707 0.00000 24 3PZ -0.00053 0.00741 0.00000 0.00000 -0.21575 25 4XX 0.00284 -0.00457 0.00000 0.00000 0.00157 26 4YY 0.00309 -0.00501 0.00000 0.00000 0.00378 27 4ZZ -0.01245 0.02912 0.00000 0.00000 -0.04079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03319 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03622 0.00000 6 7 8 9 10 6 3S 0.72775 7 3PX 0.00000 0.14407 8 3PY 0.00000 0.00000 0.44750 9 3PZ 0.14020 0.00000 0.00000 0.10475 10 4XX 0.00503 0.00000 0.00000 0.00155 0.00018 11 4YY -0.00876 0.00000 0.00000 0.00031 0.00011 12 4ZZ -0.02364 0.00000 0.00000 -0.02015 -0.00036 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01947 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01169 0.00000 0.00000 16 2 O 1S 0.04802 0.00000 0.00000 0.00053 0.00284 17 2S -0.14655 0.00000 0.00000 -0.00741 -0.00457 18 2PX 0.00000 0.24560 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.17707 0.00000 0.00000 20 2PZ -0.06542 0.00000 0.00000 -0.21575 -0.00157 21 3S -0.18620 0.00000 0.00000 0.07675 -0.00409 22 3PX 0.00000 0.14407 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.17268 0.00000 0.00000 24 3PZ -0.07675 0.00000 0.00000 -0.10032 -0.00086 25 4XX -0.00409 0.00000 0.00000 0.00086 -0.00004 26 4YY -0.00199 0.00000 0.00000 0.00073 0.00005 27 4ZZ 0.01122 0.00000 0.00000 -0.01777 -0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01947 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02155 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00036 12 4ZZ -0.00039 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 0.00309 -0.01245 0.00000 0.00000 0.00000 17 2S -0.00501 0.02912 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03319 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03622 20 2PZ -0.00378 0.04079 0.00000 0.00000 0.00000 21 3S -0.00199 0.01122 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01947 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.02155 24 3PZ -0.00073 0.01777 0.00000 0.00000 0.00000 25 4XX 0.00005 -0.00011 0.00000 0.00000 0.00000 26 4YY 0.00019 -0.00074 0.00000 0.00000 0.00000 27 4ZZ -0.00074 0.00410 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 -0.00263 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00193 16 17 18 19 20 16 2 O 1S 2.08069 17 2S -0.19870 0.58263 18 2PX 0.00000 0.00000 0.41866 19 2PY 0.00000 0.00000 0.00000 1.00555 20 2PZ 0.04982 -0.08256 0.00000 0.00000 0.54009 21 3S -0.24265 0.59935 0.00000 0.00000 -0.31800 22 3PX 0.00000 0.00000 0.24560 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.66523 0.00000 24 3PZ 0.02648 -0.04428 0.00000 0.00000 0.23332 25 4XX -0.01624 0.00263 0.00000 0.00000 -0.00417 26 4YY -0.01034 -0.01076 0.00000 0.00000 -0.00199 27 4ZZ -0.01336 0.00050 0.00000 0.00000 0.05036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03319 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02283 0.00000 21 22 23 24 25 21 3S 0.72775 22 3PX 0.00000 0.14407 23 3PY 0.00000 0.00000 0.44750 24 3PZ -0.14020 0.00000 0.00000 0.10475 25 4XX 0.00503 0.00000 0.00000 -0.00155 0.00018 26 4YY -0.00876 0.00000 0.00000 -0.00031 0.00011 27 4ZZ -0.02364 0.00000 0.00000 0.02015 -0.00036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01947 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01169 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00036 27 4ZZ -0.00039 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 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08069 2 2S -0.04643 0.58263 3 2PX 0.00000 0.00000 0.41866 4 2PY 0.00000 0.00000 0.00000 1.00555 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54009 6 3S -0.04059 0.45769 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12317 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.33363 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11702 10 4XX -0.00054 0.00144 0.00000 0.00000 0.00000 11 4YY -0.00035 -0.00589 0.00000 0.00000 0.00000 12 4ZZ -0.00045 0.00027 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 0.00000 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 0.01727 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 0.04439 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 0.72775 7 3PX 0.00000 0.14407 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 0.04439 -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 0.72775 22 3PX 0.00000 0.14407 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 0.81144 6 3S 0.94536 7 3PX 0.38178 8 3PY 0.67376 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 0.81144 21 3S 0.94536 22 3PX 0.38178 23 3PY 0.67376 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 7.901693 0.098307 2 O 0.098307 7.901693 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): = 43.4106 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= -0.7148 ZZ= -0.3045 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= -27.8480 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1536 XXZZ= -5.3249 YYZZ= -6.6137 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785280091962D+01 E-N=-4.103821770687D+02 KE= 1.490171242326D+02 Symmetry AG KE= 6.923910828091D+01 Symmetry B1G KE= 1.897314201930D-34 Symmetry B2G KE= 2.518135501937D-32 Symmetry B3G KE= 5.933037849977D+00 Symmetry AU KE= 4.118032960012D-34 Symmetry B1U KE= 6.475494720116D+01 Symmetry B2U KE= 4.595208616779D+00 Symmetry B3U KE= 4.494822283748D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.307348 29.039969 2 (SGU)--O -19.307110 29.036921 3 (SGG)--O -1.276699 2.862773 4 (SGU)--O -0.798186 3.340553 5 (SGG)--O -0.531521 2.716812 6 (PIU)--O -0.515286 2.247411 7 (PIU)--O -0.507565 2.297604 8 (PIG)--O -0.250150 2.966519 9 (PIG)--V -0.179257 2.895938 10 (SGU)--V 0.212106 3.894859 11 (SGG)--V 0.676952 1.854998 12 (SGU)--V 0.715029 2.862964 13 (PIU)--V 0.792341 3.376156 14 (PIU)--V 0.809670 3.334167 15 (SGG)--V 0.860224 2.640459 16 (PIG)--V 0.915247 3.261862 17 (PIG)--V 0.926996 3.191462 18 (SGU)--V 1.284588 2.405351 19 (PIU)--V 1.483611 2.811506 20 (PIU)--V 1.514469 2.803302 21 (DLTG)--V 1.537761 2.617627 22 (DLTG)--V 1.539507 2.618409 23 (DLTU)--V 1.923708 3.032584 24 (DLTU)--V 1.925606 3.033335 25 (SGG)--V 2.410199 4.338691 26 (PIG)--V 2.536869 3.751135 27 (PIG)--V 2.567096 3.750954 28 (SGU)--V 2.805478 4.890731 29 (SGG)--V 3.171852 9.314906 30 (SGU)--V 3.505486 9.742214 Total kinetic energy from orbitals= 1.490171242326D+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 24.732 ******************************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: o2 optimization 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 -19.16343 2 O 1 S Val( 2S) 1.80818 -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) 1.17284 -0.31072 10 O 1 pz Ryd( 3p) 0.00428 0.91083 11 O 1 dxy Ryd( 3d) 0.00000 1.73073 12 O 1 dxz Ryd( 3d) 0.00353 2.00195 13 O 1 dyz Ryd( 3d) 0.00274 2.03340 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73247 15 O 1 dz2 Ryd( 3d) 0.00221 2.56481 16 O 2 S Cor( 1S) 1.99994 -19.16343 17 O 2 S Val( 2S) 1.80818 -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) 1.17284 -0.31072 25 O 2 pz Ryd( 3p) 0.00428 0.91083 26 O 2 dxy Ryd( 3d) 0.00000 1.73073 27 O 2 dxz Ryd( 3d) 0.00353 2.00195 28 O 2 dyz Ryd( 3d) 0.00274 2.03340 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73247 30 O 2 dz2 Ryd( 3d) 0.00221 2.56481 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( 19.94%)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( 19.94%)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 0.6188 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 -0.1109 -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 -0.6188 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 0.1109 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( 19.94%)p 4.01( 79.85%)d 0.01( 0.21%) ( 50.00%) -0.7071* O 2 s( 19.94%)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 -1.08721 2. BD ( 2) O 1 - O 2 2.00000 -0.51529 3. CR ( 1) O 1 1.99994 -19.16354 20(v) 4. CR ( 1) O 2 1.99994 -19.16354 10(v) 5. LP ( 1) O 1 1.99946 -0.90187 20(v) 6. LP ( 2) O 1 1.99559 -0.37520 19(v) 7. LP ( 1) O 2 1.99946 -0.90187 10(v) 8. LP ( 2) O 2 1.99559 -0.37520 9(v) 9. RY*( 1) O 1 0.00441 1.27572 10. RY*( 2) O 1 0.00059 1.06553 11. RY*( 3) O 1 0.00001 2.56033 12. RY*( 4) O 1 0.00000 0.82491 13. RY*( 5) O 1 0.00000 3.18897 14. RY*( 6) O 1 0.00000 1.73073 15. RY*( 7) O 1 0.00000 1.99972 16. RY*( 8) O 1 0.00000 1.62974 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 1.27572 20. RY*( 2) O 2 0.00059 1.06553 21. RY*( 3) O 2 0.00001 2.56033 22. RY*( 4) O 2 0.00000 0.82491 23. RY*( 5) O 2 0.00000 3.18897 24. RY*( 6) O 2 0.00000 1.73073 25. RY*( 7) O 2 0.00000 1.99972 26. RY*( 8) O 2 0.00000 1.62974 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 0.35935 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 --- -2.3144 -1.0698 -0.0016 -0.0013 -0.0008 1643.2257 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 -- 1643.2257 Red. masses -- 15.9949 Frc consts -- 25.4464 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 42.22543 42.22543 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.05122 Rotational constant (GHZ): 42.740619 Zero-point vibrational energy 9828.7 (Joules/Mol) 2.34911 (Kcal/Mol) Vibrational temperatures: 2364.23 (Kelvin) Zero-point correction= 0.003744 (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= -150.250373 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 46.831 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 0.980877D+07 6.991614 16.098787 Total V=0 0.517037D+09 8.713521 20.063624 Vib (Bot) 0.189780D-01 -1.721750 -3.964477 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 0.726761D+02 1.861392 4.286013 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000002349 2 8 0.000000000 0.000000000 0.000002349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000001356 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002349 RMS 0.000002349 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 0.81722 ITU= 0 Eigenvalues --- 0.81722 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.80D-23 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29779 0.00000 0.00000 0.00000 0.00000 2.29779 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-3.377207D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-122|Freq|RB3LYP|6-31G(d,p)|O2|KS4817|07-Mar -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||o2 optimization||0,1|O,0.,0.,0.6079701185|O,0.,0.,-0.607970 1185||Version=EM64W-G09RevD.01|HF=-150.2574244|RMSD=0.000e+000|RMSF=1. 356e-006|ZeroPoint=0.0037435|Thermal=0.0061067|Dipole=0.,0.,0.|DipoleD eriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=4.450 955,0.,3.7650006,0.,0.,11.3637086|PG=D*H [C*(O1.O1)]|NImag=0||-0.00000 162,0.,-0.00000035,0.,0.,0.81721777,0.00000162,0.,0.,-0.00000162,0.,0. 00000035,0.,0.,-0.00000035,0.,0.,-0.81721777,0.,0.,0.81721777||0.,0.,0 .00000235,0.,0.,-0.00000235|||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 14:09:10 2018.