Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6824. 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-2019 ****************************************** %chk=C:\Users\rp3218\OneDrive - Imperial College London\1styearlab\RPAREKH_O2_op tf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0.54 O 0. 0. -0.54 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.08 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 0.540000 2 8 0 0.000000 0.000000 -0.540000 --------------------------------------------------------------------- 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 0.540000 2 8 0 0.000000 0.000000 -0.540000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 54.1773495 54.1773495 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 31.3586493979 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= 6.34D-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) (DLTG) (DLTG) (PIU) (PIU) (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) = -150.219443256 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.29227 -19.29166 -1.40358 -0.75497 -0.57322 Alpha occ. eigenvalues -- -0.56053 -0.54897 -0.19841 Alpha virt. eigenvalues -- -0.12597 0.39836 0.67306 0.76366 0.77152 Alpha virt. eigenvalues -- 0.79135 0.81225 0.91901 0.92991 1.36027 Alpha virt. eigenvalues -- 1.48228 1.48406 1.57479 1.60727 1.99264 Alpha virt. eigenvalues -- 1.99461 2.64209 2.67212 2.70198 2.84704 Alpha virt. eigenvalues -- 3.21938 3.58569 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -19.29227 -19.29166 -1.40358 -0.75497 -0.57322 1 1 O 1S 0.70222 0.70199 -0.15374 -0.16060 0.00000 2 2S 0.01954 0.01837 0.34942 0.37317 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.46112 5 2PZ -0.00144 -0.00186 -0.22088 0.17218 0.00000 6 3S 0.00499 0.01278 0.18649 0.49236 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.24427 9 3PZ 0.00055 -0.00351 -0.04382 0.05007 0.00000 10 4XX -0.00493 -0.00595 -0.01332 -0.00189 0.00000 11 4YY -0.00494 -0.00601 -0.00463 0.00656 0.00000 12 4ZZ -0.00557 -0.00379 0.03401 -0.02464 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 -0.04313 16 2 O 1S 0.70222 -0.70199 -0.15374 0.16060 0.00000 17 2S 0.01954 -0.01837 0.34942 -0.37317 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.46112 20 2PZ 0.00144 -0.00186 0.22088 0.17218 0.00000 21 3S 0.00499 -0.01278 0.18649 -0.49236 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.24427 24 3PZ -0.00055 -0.00351 0.04382 0.05007 0.00000 25 4XX -0.00493 0.00595 -0.01332 0.00189 0.00000 26 4YY -0.00494 0.00601 -0.00463 -0.00656 0.00000 27 4ZZ -0.00557 0.00379 0.03401 0.02464 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 0.04313 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--O (PIG)--V (SGU)--V Eigenvalues -- -0.56053 -0.54897 -0.19841 -0.12597 0.39836 1 1 O 1S 0.00000 -0.06653 0.00000 0.00000 -0.10284 2 2S 0.00000 0.12107 0.00000 0.00000 0.29010 3 2PX 0.46835 0.00000 0.54005 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.52927 0.00000 5 2PZ 0.00000 0.46313 0.00000 0.00000 -0.39482 6 3S 0.00000 0.32622 0.00000 0.00000 2.24144 7 3PX 0.23921 0.00000 0.44174 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.46126 0.00000 9 3PZ 0.00000 0.20129 0.00000 0.00000 -1.76691 10 4XX 0.00000 -0.00010 0.00000 0.00000 0.00503 11 4YY 0.00000 0.00411 0.00000 0.00000 0.01314 12 4ZZ 0.00000 -0.03502 0.00000 0.00000 0.05019 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03791 0.00000 0.00709 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00654 0.00000 16 2 O 1S 0.00000 -0.06653 0.00000 0.00000 0.10284 17 2S 0.00000 0.12107 0.00000 0.00000 -0.29010 18 2PX 0.46835 0.00000 -0.54005 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.52927 0.00000 20 2PZ 0.00000 -0.46313 0.00000 0.00000 -0.39482 21 3S 0.00000 0.32622 0.00000 0.00000 -2.24144 22 3PX 0.23921 0.00000 -0.44174 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.46126 0.00000 24 3PZ 0.00000 -0.20129 0.00000 0.00000 -1.76691 25 4XX 0.00000 -0.00010 0.00000 0.00000 -0.00503 26 4YY 0.00000 0.00411 0.00000 0.00000 -0.01314 27 4ZZ 0.00000 -0.03502 0.00000 0.00000 -0.05019 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03791 0.00000 0.00709 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00654 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.67306 0.76366 0.77152 0.79135 0.81225 1 1 O 1S -0.02041 -0.03650 0.00000 0.00000 0.02087 2 2S -0.90619 -0.22976 0.00000 0.00000 -0.06699 3 2PX 0.00000 0.00000 0.00000 -0.62524 0.00000 4 2PY 0.00000 0.00000 0.62801 0.00000 0.00000 5 2PZ -0.08358 -0.62038 0.00000 0.00000 -0.51327 6 3S 1.33254 -0.63025 0.00000 0.00000 0.35052 7 3PX 0.00000 0.00000 0.00000 0.62938 0.00000 8 3PY 0.00000 0.00000 -0.62746 0.00000 0.00000 9 3PZ -0.14049 1.25429 0.00000 0.00000 0.85667 10 4XX -0.26235 -0.03908 0.00000 0.00000 -0.07407 11 4YY -0.24980 -0.03520 0.00000 0.00000 -0.09130 12 4ZZ -0.36168 -0.41109 0.00000 0.00000 0.07286 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.09811 0.00000 15 4YZ 0.00000 0.00000 -0.10023 0.00000 0.00000 16 2 O 1S -0.02041 0.03650 0.00000 0.00000 0.02087 17 2S -0.90619 0.22976 0.00000 0.00000 -0.06699 18 2PX 0.00000 0.00000 0.00000 -0.62524 0.00000 19 2PY 0.00000 0.00000 0.62801 0.00000 0.00000 20 2PZ 0.08358 -0.62038 0.00000 0.00000 0.51327 21 3S 1.33254 0.63025 0.00000 0.00000 0.35052 22 3PX 0.00000 0.00000 0.00000 0.62938 0.00000 23 3PY 0.00000 0.00000 -0.62746 0.00000 0.00000 24 3PZ 0.14049 1.25429 0.00000 0.00000 -0.85667 25 4XX -0.26235 0.03908 0.00000 0.00000 -0.07407 26 4YY -0.24980 0.03520 0.00000 0.00000 -0.09130 27 4ZZ -0.36168 0.41109 0.00000 0.00000 0.07286 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.09811 0.00000 30 4YZ 0.00000 0.00000 0.10023 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.91901 0.92991 1.36027 1.48228 1.48406 1 1 O 1S 0.00000 0.00000 -0.06382 0.00000 0.00508 2 2S 0.00000 0.00000 -1.35556 0.00000 0.00675 3 2PX 0.00000 -0.63158 0.00000 0.00000 0.00000 4 2PY -0.64051 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.19150 0.00000 -0.01020 6 3S 0.00000 0.00000 6.47877 0.00000 -0.02952 7 3PX 0.00000 1.16900 0.00000 0.00000 0.00000 8 3PY 1.16183 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.96794 0.00000 0.02009 10 4XX 0.00000 0.00000 -0.36906 0.00000 -0.54644 11 4YY 0.00000 0.00000 -0.35871 0.00000 0.57644 12 4ZZ 0.00000 0.00000 -0.19785 0.00000 0.00713 13 4XY 0.00000 0.00000 0.00000 0.64848 0.00000 14 4XZ 0.00000 -0.04991 0.00000 0.00000 0.00000 15 4YZ -0.05085 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.06382 0.00000 0.00508 17 2S 0.00000 0.00000 1.35556 0.00000 0.00675 18 2PX 0.00000 0.63158 0.00000 0.00000 0.00000 19 2PY 0.64051 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.19150 0.00000 0.01020 21 3S 0.00000 0.00000 -6.47877 0.00000 -0.02952 22 3PX 0.00000 -1.16900 0.00000 0.00000 0.00000 23 3PY -1.16183 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.96794 0.00000 -0.02009 25 4XX 0.00000 0.00000 0.36906 0.00000 -0.54644 26 4YY 0.00000 0.00000 0.35871 0.00000 0.57644 27 4ZZ 0.00000 0.00000 0.19785 0.00000 0.00713 28 4XY 0.00000 0.00000 0.00000 0.64848 0.00000 29 4XZ 0.00000 -0.04991 0.00000 0.00000 0.00000 30 4YZ -0.05085 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.57479 1.60727 1.99264 1.99461 2.64209 1 1 O 1S 0.00000 0.00000 0.00000 0.00562 -0.14149 2 2S 0.00000 0.00000 0.00000 0.00820 -0.51256 3 2PX 0.00000 0.24354 0.00000 0.00000 0.00000 4 2PY 0.25012 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00740 0.41883 6 3S 0.00000 0.00000 0.00000 -0.14845 0.90252 7 3PX 0.00000 -0.02872 0.00000 0.00000 0.00000 8 3PY -0.02821 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.06595 -0.60147 10 4XX 0.00000 0.00000 0.00000 -0.66065 -0.82587 11 4YY 0.00000 0.00000 0.00000 0.69910 -0.81409 12 4ZZ 0.00000 0.00000 0.00000 -0.00183 0.44702 13 4XY 0.00000 0.00000 0.78518 0.00000 0.00000 14 4XZ 0.00000 0.59573 0.00000 0.00000 0.00000 15 4YZ 0.59503 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 -0.00562 -0.14149 17 2S 0.00000 0.00000 0.00000 -0.00820 -0.51256 18 2PX 0.00000 0.24354 0.00000 0.00000 0.00000 19 2PY 0.25012 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00740 -0.41883 21 3S 0.00000 0.00000 0.00000 0.14845 0.90252 22 3PX 0.00000 -0.02872 0.00000 0.00000 0.00000 23 3PY -0.02821 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.06595 0.60147 25 4XX 0.00000 0.00000 0.00000 0.66065 -0.82587 26 4YY 0.00000 0.00000 0.00000 -0.69910 -0.81409 27 4ZZ 0.00000 0.00000 0.00000 0.00183 0.44702 28 4XY 0.00000 0.00000 -0.78518 0.00000 0.00000 29 4XZ 0.00000 -0.59573 0.00000 0.00000 0.00000 30 4YZ -0.59503 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.67212 2.70198 2.84704 3.21938 3.58569 1 1 O 1S 0.00000 0.00000 0.00647 -0.24944 -0.36528 2 2S 0.00000 0.00000 0.00804 0.71542 -0.14261 3 2PX 0.00000 -0.14081 0.00000 0.00000 0.00000 4 2PY -0.14141 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.83986 -0.18114 0.22023 6 3S 0.00000 0.00000 3.71980 1.23377 5.24193 7 3PX 0.00000 -0.63060 0.00000 0.00000 0.00000 8 3PY -0.62989 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.28054 0.08178 -1.61787 10 4XX 0.00000 0.00000 -0.44980 -0.74683 -1.30184 11 4YY 0.00000 0.00000 -0.43703 -0.73966 -1.28898 12 4ZZ 0.00000 0.00000 1.48390 -1.06345 -1.01176 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.15956 0.00000 0.00000 0.00000 15 4YZ 1.15952 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.00647 -0.24944 0.36528 17 2S 0.00000 0.00000 -0.00804 0.71542 0.14261 18 2PX 0.00000 0.14081 0.00000 0.00000 0.00000 19 2PY 0.14141 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.83986 0.18114 0.22023 21 3S 0.00000 0.00000 -3.71980 1.23377 -5.24193 22 3PX 0.00000 0.63060 0.00000 0.00000 0.00000 23 3PY 0.62989 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.28054 -0.08178 -1.61787 25 4XX 0.00000 0.00000 0.44980 -0.74683 1.30184 26 4YY 0.00000 0.00000 0.43703 -0.73966 1.28898 27 4ZZ 0.00000 0.00000 -1.48390 -1.06345 1.01176 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.15956 0.00000 0.00000 0.00000 30 4YZ 1.15952 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07951 2 2S -0.19017 0.55347 3 2PX 0.00000 0.00000 1.02203 4 2PY 0.00000 0.00000 0.00000 0.42526 5 2PZ -0.05365 0.08617 0.00000 0.00000 0.58587 6 3S -0.23394 0.57746 0.00000 0.00000 0.38927 7 3PX 0.00000 0.00000 0.70120 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22528 0.00000 9 3PZ -0.03355 0.05538 0.00000 0.00000 0.22307 10 4XX -0.01056 -0.01115 0.00000 0.00000 0.00518 11 4YY -0.01661 0.00224 0.00000 0.00000 0.00814 12 4ZZ -0.01102 -0.00345 0.00000 0.00000 -0.05592 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02785 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03978 0.00000 16 2 O 1S 0.00518 -0.00204 0.00000 0.00000 0.06219 17 2S -0.00204 -0.00492 0.00000 0.00000 -0.17071 18 2PX 0.00000 0.00000 -0.14461 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.42526 0.00000 20 2PZ -0.06219 0.17071 0.00000 0.00000 -0.46727 21 3S 0.04646 -0.15842 0.00000 0.00000 0.05026 22 3PX 0.00000 0.00000 -0.25305 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22528 0.00000 24 3PZ -0.00848 0.01910 0.00000 0.00000 -0.18855 25 4XX 0.00494 -0.00790 0.00000 0.00000 0.00643 26 4YY 0.00447 -0.00711 0.00000 0.00000 0.00358 27 4ZZ -0.01621 0.03360 0.00000 0.00000 -0.03898 28 4XY 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0.00000 0.00127 0.00033 26 4YY -0.00540 0.00000 0.00000 0.00135 0.00012 27 4ZZ 0.01414 0.00000 0.00000 -0.01464 -0.00098 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02440 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02107 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ -0.00083 0.00607 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00297 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00372 16 2 O 1S 0.00447 -0.01621 0.00000 0.00000 0.00000 17 2S -0.00711 0.03360 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.04317 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03978 20 2PZ -0.00358 0.03898 0.00000 0.00000 0.00000 21 3S -0.00540 0.01414 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.02440 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.02107 24 3PZ -0.00135 0.01464 0.00000 0.00000 0.00000 25 4XX 0.00012 -0.00098 0.00000 0.00000 0.00000 26 4YY -0.00003 -0.00027 0.00000 0.00000 0.00000 27 4ZZ -0.00027 0.00359 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 -0.00277 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00372 16 17 18 19 20 16 2 O 1S 2.07951 17 2S -0.19017 0.55347 18 2PX 0.00000 0.00000 1.02203 19 2PY 0.00000 0.00000 0.00000 0.42526 20 2PZ 0.05365 -0.08617 0.00000 0.00000 0.58587 21 3S -0.23394 0.57746 0.00000 0.00000 -0.38927 22 3PX 0.00000 0.00000 0.70120 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22528 0.00000 24 3PZ 0.03355 -0.05538 0.00000 0.00000 0.22307 25 4XX -0.01056 -0.01115 0.00000 0.00000 -0.00518 26 4YY -0.01661 0.00224 0.00000 0.00000 -0.00814 27 4ZZ -0.01102 -0.00345 0.00000 0.00000 0.05592 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02785 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03978 0.00000 21 22 23 24 25 21 3S 0.76761 22 3PX 0.00000 0.50472 23 3PY 0.00000 0.00000 0.11934 24 3PZ -0.16421 0.00000 0.00000 0.08992 25 4XX -0.00709 0.00000 0.00000 -0.00097 0.00048 26 4YY 0.00721 0.00000 0.00000 -0.00275 0.00022 27 4ZZ -0.03457 0.00000 0.00000 0.01953 -0.00071 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01187 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02107 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ -0.00083 0.00607 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00297 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00372 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07951 2 2S -0.04444 0.55347 3 2PX 0.00000 0.00000 1.02203 4 2PY 0.00000 0.00000 0.00000 0.42526 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.58587 6 3S -0.03913 0.44097 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.35167 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11298 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11187 10 4XX -0.00035 -0.00610 0.00000 0.00000 0.00000 11 4YY -0.00056 0.00123 0.00000 0.00000 0.00000 12 4ZZ -0.00037 -0.00189 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 -0.00002 0.00000 0.00000 -0.00153 17 2S -0.00002 -0.00071 0.00000 0.00000 0.03613 18 2PX 0.00000 0.00000 -0.01097 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.03225 0.00000 20 2PZ -0.00153 0.03613 0.00000 0.00000 0.12769 21 3S 0.00261 -0.05047 0.00000 0.00000 -0.01079 22 3PX 0.00000 0.00000 -0.05121 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04559 0.00000 24 3PZ -0.00098 0.01005 0.00000 0.00000 0.03100 25 4XX 0.00001 -0.00069 0.00000 0.00000 -0.00069 26 4YY 0.00001 -0.00062 0.00000 0.00000 -0.00039 27 4ZZ -0.00174 0.01552 0.00000 0.00000 0.01581 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01133 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01044 0.00000 6 7 8 9 10 6 3S 0.76761 7 3PX 0.00000 0.50472 8 3PY 0.00000 0.00000 0.11934 9 3PZ 0.00000 0.00000 0.00000 0.08992 10 4XX -0.00496 0.00000 0.00000 0.00000 0.00048 11 4YY 0.00504 0.00000 0.00000 0.00000 0.00007 12 4ZZ 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0.00000 0.00000 0.00000 0.00297 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00372 16 2 O 1S 0.00001 -0.00174 0.00000 0.00000 0.00000 17 2S -0.00062 0.01552 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01133 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01044 20 2PZ -0.00039 0.01581 0.00000 0.00000 0.00000 21 3S -0.00163 0.00668 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00682 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00589 24 3PZ -0.00065 0.00625 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00027 0.00000 0.00000 0.00000 26 4YY -0.00001 -0.00007 0.00000 0.00000 0.00000 27 4ZZ -0.00007 0.00168 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 0.00122 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 16 17 18 19 20 16 2 O 1S 2.07951 17 2S -0.04444 0.55347 18 2PX 0.00000 0.00000 1.02203 19 2PY 0.00000 0.00000 0.00000 0.42526 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.58587 21 3S -0.03913 0.44097 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.35167 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11298 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11187 25 4XX -0.00035 -0.00610 0.00000 0.00000 0.00000 26 4YY -0.00056 0.00123 0.00000 0.00000 0.00000 27 4ZZ -0.00037 -0.00189 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 0.76761 22 3PX 0.00000 0.50472 23 3PY 0.00000 0.00000 0.11934 24 3PZ 0.00000 0.00000 0.00000 0.08992 25 4XX -0.00496 0.00000 0.00000 0.00000 0.00048 26 4YY 0.00504 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.02417 0.00000 0.00000 0.00000 -0.00024 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 0.00028 27 4ZZ -0.00028 0.00607 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00297 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00372 Gross orbital populations: 1 1 1 O 1S 1.99302 2 2S 0.95242 3 2PX 1.32285 4 2PY 0.62651 5 2PZ 0.89498 6 3S 0.93557 7 3PX 0.65481 8 3PY 0.35180 9 3PZ 0.21278 10 4XX -0.01420 11 4YY 0.00244 12 4ZZ 0.02299 13 4XY 0.00000 14 4XZ 0.02234 15 4YZ 0.02169 16 2 O 1S 1.99302 17 2S 0.95242 18 2PX 1.32285 19 2PY 0.62651 20 2PZ 0.89498 21 3S 0.93557 22 3PX 0.65481 23 3PY 0.35180 24 3PZ 0.21278 25 4XX -0.01420 26 4YY 0.00244 27 4ZZ 0.02299 28 4XY 0.00000 29 4XZ 0.02234 30 4YZ 0.02169 Condensed to atoms (all electrons): 1 2 1 O 7.963939 0.036061 2 O 0.036061 7.963939 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): = 38.7572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4936 YY= -8.7190 ZZ= -10.5073 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5869 YY= 1.1876 ZZ= -0.6007 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.0466 YYYY= -5.3334 ZZZZ= -23.7161 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0633 XXZZ= -5.8146 YYZZ= -4.5818 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.135864939793D+01 E-N=-4.176249543835D+02 KE= 1.496594054608D+02 Symmetry AG KE= 6.975886949270D+01 Symmetry B1G KE= 3.068668548584D-34 Symmetry B2G KE= 6.040412869310D+00 Symmetry B3G KE= 7.808163355843D-33 Symmetry AU KE= 7.565528297645D-34 Symmetry B1U KE= 6.459769810389D+01 Symmetry B2U KE= 4.588554021361D+00 Symmetry B3U KE= 4.673870973570D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.292270 29.034177 2 (SGU)--O -19.291660 29.028909 3 (SGG)--O -1.403576 3.098033 4 (SGU)--O -0.754967 3.269940 5 (PIU)--O -0.573216 2.294277 6 (PIU)--O -0.560530 2.336935 7 (SGG)--O -0.548973 2.747225 8 (PIG)--O -0.198415 3.020206 9 (PIG)--V -0.125971 2.944028 10 (SGU)--V 0.398363 3.234431 11 (SGG)--V 0.673058 1.803977 12 (SGU)--V 0.763658 3.692120 13 (PIU)--V 0.771520 3.140145 14 (PIU)--V 0.791350 3.112372 15 (SGG)--V 0.812252 2.497047 16 (PIG)--V 0.919007 3.272403 17 (PIG)--V 0.929909 3.197145 18 (SGU)--V 1.360269 2.666854 19 (DLTG)--V 1.482276 2.588146 20 (DLTG)--V 1.484060 2.588817 21 (PIU)--V 1.574787 3.114020 22 (PIU)--V 1.607275 3.099134 23 (DLTU)--V 1.992643 3.110584 24 (DLTU)--V 1.994609 3.111743 25 (SGG)--V 2.642086 4.683340 26 (PIG)--V 2.672124 3.931903 27 (PIG)--V 2.701979 3.930983 28 (SGU)--V 2.847044 5.803843 29 (SGG)--V 3.219383 8.914498 30 (SGU)--V 3.585687 10.022441 Total kinetic energy from orbitals= 1.496594054608D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99988 -19.09861 2 O 1 S Val( 2S) 1.72109 -0.93813 3 O 1 S Ryd( 3S) 0.01982 0.97396 4 O 1 S Ryd( 4S) 0.00000 3.27616 5 O 1 px Val( 2p) 1.98454 -0.36878 6 O 1 px Ryd( 3p) 0.01149 0.86661 7 O 1 py Val( 2p) 0.99475 -0.33634 8 O 1 py Ryd( 3p) 0.00016 0.85022 9 O 1 pz Val( 2p) 1.24979 -0.29846 10 O 1 pz Ryd( 3p) 0.00736 0.86415 11 O 1 dxy Ryd( 3d) 0.00000 1.73746 12 O 1 dxz Ryd( 3d) 0.00396 2.13795 13 O 1 dyz Ryd( 3d) 0.00508 2.10524 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73921 15 O 1 dz2 Ryd( 3d) 0.00195 2.72623 16 O 2 S Cor( 1S) 1.99988 -19.09861 17 O 2 S Val( 2S) 1.72109 -0.93813 18 O 2 S Ryd( 3S) 0.01982 0.97396 19 O 2 S Ryd( 4S) 0.00000 3.27616 20 O 2 px Val( 2p) 1.98454 -0.36878 21 O 2 px Ryd( 3p) 0.01149 0.86661 22 O 2 py Val( 2p) 0.99475 -0.33634 23 O 2 py Ryd( 3p) 0.00016 0.85022 24 O 2 pz Val( 2p) 1.24979 -0.29846 25 O 2 pz Ryd( 3p) 0.00736 0.86415 26 O 2 dxy Ryd( 3d) 0.00000 1.73746 27 O 2 dxz Ryd( 3d) 0.00396 2.13795 28 O 2 dyz Ryd( 3d) 0.00508 2.10524 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73921 30 O 2 dz2 Ryd( 3d) 0.00195 2.72623 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99988 5.95018 0.04994 8.00000 O 2 0.00000 1.99988 5.95018 0.04994 8.00000 ======================================================================= * Total * 0.00000 3.99976 11.90035 0.09989 16.00000 Natural Population -------------------------------------------------------- Core 3.99976 ( 99.9939% of 4) Valence 11.90035 ( 99.1696% of 12) Natural Minimal Basis 15.90011 ( 99.3757% of 16) Natural Rydberg Basis 0.09989 ( 0.6243% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.72)2p( 4.23)3S( 0.02)3p( 0.02)3d( 0.01) O 2 [core]2S( 1.72)2p( 4.23)3S( 0.02)3p( 0.02)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 15.97436 0.02564 2 2 0 4 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99976 ( 99.994% of 4) Valence Lewis 11.97460 ( 99.788% of 12) ================== ============================ Total Lewis 15.97436 ( 99.840% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.02564 ( 0.160% of 16) ================== ============================ Total non-Lewis 0.02564 ( 0.160% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 28.69%)p 2.48( 71.14%)d 0.01( 0.17%) 0.0000 -0.5210 0.1243 -0.0001 0.0000 0.0000 0.0000 0.0000 0.8396 -0.0805 0.0000 0.0000 0.0000 0.0052 -0.0409 ( 50.00%) 0.7071* O 2 s( 28.69%)p 2.48( 71.14%)d 0.01( 0.17%) 0.0000 -0.5210 0.1243 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.8396 0.0805 0.0000 0.0000 0.0000 0.0052 -0.0409 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0128 0.0000 0.0000 0.0000 0.0000 -0.0713 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0128 0.0000 0.0000 0.0000 0.0000 0.0713 0.0000 0.0000 3. (1.99988) CR ( 1) O 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99988) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99772) LP ( 1) O 1 s( 72.71%)p 0.38( 27.27%)d 0.00( 0.02%) -0.0001 0.8519 0.0380 0.0000 0.0000 0.0000 0.0000 0.0000 0.5222 -0.0022 0.0000 0.0000 0.0000 -0.0065 -0.0115 6. (1.98958) LP ( 2) O 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9987 0.0416 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0283 0.0000 0.0000 0.0000 7. (1.99772) LP ( 1) O 2 s( 72.71%)p 0.38( 27.27%)d 0.00( 0.02%) -0.0001 0.8519 0.0380 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5222 0.0022 0.0000 0.0000 0.0000 -0.0065 -0.0115 8. (1.98958) LP ( 2) O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9987 0.0416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0283 0.0000 0.0000 0.0000 9. (0.01042) RY*( 1) O 1 s( 0.00%)p 1.00( 77.31%)d 0.29( 22.69%) 0.0000 0.0000 0.0000 0.0000 -0.0231 0.8789 0.0000 0.0000 0.0000 0.0000 0.0000 0.4764 0.0000 0.0000 0.0000 10. (0.00236) RY*( 2) O 1 s( 61.99%)p 0.61( 37.99%)d 0.00( 0.02%) 0.0000 0.0508 0.7857 0.0068 0.0000 0.0000 0.0000 0.0000 -0.1429 -0.5995 0.0000 0.0000 0.0000 -0.0060 -0.0130 11. (0.00004) RY*( 3) O 1 s( 23.26%)p 1.57( 36.55%)d 1.73( 40.19%) 12. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) O 1 s( 99.34%)p 0.00( 0.35%)d 0.00( 0.32%) 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( 22.77%)d 3.39( 77.23%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 17. (0.00000) RY*( 9) O 1 s( 0.56%)p 1.29( 0.72%)d99.99( 98.73%) 18. (0.00000) RY*(10) O 1 s( 13.46%)p 1.93( 25.99%)d 4.50( 60.55%) 19. (0.01042) RY*( 1) O 2 s( 0.00%)p 1.00( 77.31%)d 0.29( 22.69%) 0.0000 0.0000 0.0000 0.0000 -0.0231 0.8789 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4764 0.0000 0.0000 0.0000 20. (0.00236) RY*( 2) O 2 s( 61.99%)p 0.61( 37.99%)d 0.00( 0.02%) 0.0000 0.0508 0.7857 0.0068 0.0000 0.0000 0.0000 0.0000 0.1429 0.5995 0.0000 0.0000 0.0000 -0.0060 -0.0130 21. (0.00004) RY*( 3) O 2 s( 23.26%)p 1.57( 36.55%)d 1.73( 40.19%) 22. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) O 2 s( 99.34%)p 0.00( 0.35%)d 0.00( 0.32%) 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( 22.77%)d 3.39( 77.23%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 27. (0.00000) RY*( 9) O 2 s( 0.56%)p 1.29( 0.72%)d99.99( 98.73%) 28. (0.00000) RY*(10) O 2 s( 13.46%)p 1.93( 25.99%)d 4.50( 60.55%) 29. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 28.69%)p 2.48( 71.14%)d 0.01( 0.17%) ( 50.00%) -0.7071* O 2 s( 28.69%)p 2.48( 71.14%)d 0.01( 0.17%) 30. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 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 90.0 90.0 90.0 90.0 90.0 5. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- 7. LP ( 1) O 2 -- -- 180.0 0.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 1) O 1 / 20. RY*( 2) O 2 1.96 20.08 0.177 4. CR ( 1) O 2 / 10. RY*( 2) O 1 1.96 20.08 0.177 5. LP ( 1) O 1 / 20. RY*( 2) O 2 3.50 1.84 0.072 6. LP ( 2) O 1 / 19. RY*( 1) O 2 9.98 1.50 0.109 6. LP ( 2) O 1 / 25. RY*( 7) O 2 0.77 2.25 0.037 7. LP ( 1) O 2 / 10. RY*( 2) O 1 3.50 1.84 0.072 8. LP ( 2) O 2 / 9. RY*( 1) O 1 9.98 1.50 0.109 8. LP ( 2) O 2 / 15. RY*( 7) O 1 0.77 2.25 0.037 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 -1.37580 2. BD ( 2) O 1 - O 2 2.00000 -0.57322 3. CR ( 1) O 1 1.99988 -19.09893 20(v) 4. CR ( 1) O 2 1.99988 -19.09893 10(v) 5. LP ( 1) O 1 1.99772 -0.85495 20(v) 6. LP ( 2) O 1 1.98958 -0.37157 19(v),25(v) 7. LP ( 1) O 2 1.99772 -0.85495 10(v) 8. LP ( 2) O 2 1.98958 -0.37157 9(v),15(v) 9. RY*( 1) O 1 0.01042 1.13030 10. RY*( 2) O 1 0.00236 0.98437 11. RY*( 3) O 1 0.00004 1.64600 12. RY*( 4) O 1 0.00000 0.84856 13. RY*( 5) O 1 0.00000 3.30008 14. RY*( 6) O 1 0.00000 1.73746 15. RY*( 7) O 1 0.00000 1.87705 16. RY*( 8) O 1 0.00000 2.10168 17. RY*( 9) O 1 0.00000 1.73546 18. RY*( 10) O 1 0.00000 1.87722 19. RY*( 1) O 2 0.01042 1.13030 20. RY*( 2) O 2 0.00236 0.98437 21. RY*( 3) O 2 0.00004 1.64600 22. RY*( 4) O 2 0.00000 0.84856 23. RY*( 5) O 2 0.00000 3.30008 24. RY*( 6) O 2 0.00000 1.73746 25. RY*( 7) O 2 0.00000 1.87705 26. RY*( 8) O 2 0.00000 2.10168 27. RY*( 9) O 2 0.00000 1.73546 28. RY*( 10) O 2 0.00000 1.87722 29. BD*( 1) O 1 - O 2 0.00000 0.68631 30. BD*( 2) O 1 - O 2 0.00000 -0.08902 ------------------------------- Total Lewis 15.97436 ( 99.8397%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.02564 ( 0.1603%) ------------------------------- 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 0.349188526 2 8 0.000000000 0.000000000 -0.349188526 ------------------------------------------------------------------- Cartesian Forces: Max 0.349188526 RMS 0.201604089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.349188526 RMS 0.349188526 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 1.98521 ITU= 0 Eigenvalues --- 1.98521 RFO step: Lambda=-5.96295032D-02 EMin= 1.98520770D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12074975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.23D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04090 0.34919 0.00000 0.17077 0.17077 2.21167 Item Value Threshold Converged? Maximum Force 0.349189 0.000450 NO RMS Force 0.349189 0.000300 NO Maximum Displacement 0.085383 0.001800 NO RMS Displacement 0.120750 0.001200 NO Predicted change in Energy=-3.068418D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.585183 2 8 0 0.000000 0.000000 -0.585183 --------------------------------------------------------------------- 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 0.585183 2 8 0 0.000000 0.000000 -0.585183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 46.1341251 46.1341251 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 28.9374072876 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= 8.78D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "C:\Users\rp3218\OneDrive - Imperial College London\1styearlab\RPAREKH_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) (PIU) (PIU) (SGG) (?A) Virtual (?B) (SGG) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -150.254039305 A.U. after 10 cycles NFock= 10 Conv=0.95D-09 -V/T= 2.0071 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 0.083044008 2 8 0.000000000 0.000000000 -0.083044008 ------------------------------------------------------------------- Cartesian Forces: Max 0.083044008 RMS 0.047945480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.083044008 RMS 0.083044008 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= -3.46D-02 DEPred=-3.07D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 5.0454D-01 5.1230D-01 Trust test= 1.13D+00 RLast= 1.71D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.55853 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.55853 RFO step: Lambda= 0.00000000D+00 EMin= 1.55853407D+00 Quartic linear search produced a step of 0.53684. Iteration 1 RMS(Cart)= 0.06482282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.81D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21167 0.08304 0.09167 0.00000 0.09167 2.30334 Item Value Threshold Converged? Maximum Force 0.083044 0.000450 NO RMS Force 0.083044 0.000300 NO Maximum Displacement 0.045837 0.001800 NO RMS Displacement 0.064823 0.001200 NO Predicted change in Energy=-1.063962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.609438 2 8 0 0.000000 0.000000 -0.609438 --------------------------------------------------------------------- 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 0.609438 2 8 0 0.000000 0.000000 -0.609438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.5349175 42.5349175 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 27.7856953655 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= 1.03D-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: "C:\Users\rp3218\OneDrive - Imperial College London\1styearlab\RPAREKH_O2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (?B) (SGG) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -150.257411842 A.U. after 9 cycles NFock= 9 Conv=0.11D-09 -V/T= 2.0084 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 -0.004490249 2 8 0.000000000 0.000000000 0.004490249 ------------------------------------------------------------------- Cartesian Forces: Max 0.004490249 RMS 0.002592446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004490249 RMS 0.004490249 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.37D-03 DEPred=-1.06D-03 R= 3.17D+00 TightC=F SS= 1.41D+00 RLast= 9.17D-02 DXNew= 8.4853D-01 2.7502D-01 Trust test= 3.17D+00 RLast= 9.17D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.95485 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.95485 RFO step: Lambda= 0.00000000D+00 EMin= 9.54849877D-01 Quartic linear search produced a step of -0.06079. Iteration 1 RMS(Cart)= 0.00394066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30334 -0.00449 -0.00557 0.00000 -0.00557 2.29777 Item Value Threshold Converged? Maximum Force 0.004490 0.000450 NO RMS Force 0.004490 0.000300 NO Maximum Displacement 0.002786 0.001800 NO RMS Displacement 0.003941 0.001200 NO Predicted change in Energy=-1.019619D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607964 2 8 0 0.000000 0.000000 -0.607964 --------------------------------------------------------------------- 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 0.607964 2 8 0 0.000000 0.000000 -0.607964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7414932 42.7414932 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 27.8530858611 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: "C:\Users\rp3218\OneDrive - Imperial College London\1styearlab\RPAREKH_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=0.97D-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 0.000016861 2 8 0.000000000 0.000000000 -0.000016861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016861 RMS 0.000009735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016861 RMS 0.000016861 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.25D-05 DEPred=-1.02D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-03 DXNew= 8.4853D-01 1.6719D-02 Trust test= 1.23D+00 RLast= 5.57D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.80875 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.80875 RFO step: Lambda= 0.00000000D+00 EMin= 8.08749677D-01 Quartic linear search produced a step of -0.00370. Iteration 1 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.32D-22 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29777 0.00002 0.00002 0.00000 0.00002 2.29779 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-1.757504D-10 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 0.607964 2 8 0 0.000000 0.000000 -0.607964 --------------------------------------------------------------------- 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 0.607964 2 8 0 0.000000 0.000000 -0.607964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7414932 42.7414932 ********************************************************************** 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 -1.27671 -0.79818 -0.53152 Alpha occ. eigenvalues -- -0.51529 -0.50757 -0.25015 Alpha virt. eigenvalues -- -0.17925 0.21212 0.67695 0.71503 0.79234 Alpha virt. eigenvalues -- 0.80967 0.86022 0.91525 0.92700 1.28459 Alpha virt. eigenvalues -- 1.48362 1.51448 1.53776 1.53950 1.92371 Alpha virt. eigenvalues -- 1.92561 2.41022 2.53688 2.56711 2.80548 Alpha virt. eigenvalues -- 3.17186 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 -1.27671 -0.79818 -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 -0.17925 0.21212 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09075 2 2S 0.00000 0.00000 0.00000 0.00000 0.24210 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 -0.52281 6 3S 0.00000 0.00000 0.00000 0.00000 1.05212 7 3PX 0.26840 0.00000 0.00000 0.41066 0.00000 8 3PY 0.00000 0.26211 0.39376 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00547 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 0.09075 17 2S 0.00000 0.00000 0.00000 0.00000 -0.24210 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 -0.52281 21 3S 0.00000 0.00000 0.00000 0.00000 -1.05212 22 3PX 0.26840 0.00000 0.00000 -0.41066 0.00000 23 3PY 0.00000 0.26211 -0.39376 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00547 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 0.03136 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 -0.61526 0.00000 0.00000 0.15235 7 3PX 0.00000 0.00000 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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 1.48362 1.51448 1 1 O 1S 0.00000 0.00000 -0.07072 0.00000 0.00000 2 2S 0.00000 0.00000 -1.26650 0.00000 0.00000 3 2PX -0.64120 0.00000 0.00000 0.15702 0.00000 4 2PY 0.00000 -0.63281 0.00000 0.00000 0.15173 5 2PZ 0.00000 0.00000 0.20097 0.00000 0.00000 6 3S 0.00000 0.00000 4.83824 0.00000 0.00000 7 3PX 1.05859 0.00000 0.00000 0.02242 0.00000 8 3PY 0.00000 1.06471 0.00000 0.00000 0.02132 9 3PZ 0.00000 0.00000 -2.33069 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 -0.27840 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00043 0.00000 0.00000 0.60503 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 1.26650 0.00000 0.00000 18 2PX 0.64120 0.00000 0.00000 0.15702 0.00000 19 2PY 0.00000 0.63281 0.00000 0.00000 0.15173 20 2PZ 0.00000 0.00000 0.20097 0.00000 0.00000 21 3S 0.00000 0.00000 -4.83824 0.00000 0.00000 22 3PX -1.05859 0.00000 0.00000 0.02242 0.00000 23 3PY 0.00000 -1.06471 0.00000 0.00000 0.02132 24 3PZ 0.00000 0.00000 -2.33069 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 0.27840 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00043 0.00000 0.00000 -0.60503 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 1.53950 1.92371 1.92561 2.41022 1 1 O 1S 0.00000 0.00453 0.00000 0.00573 0.04921 2 2S 0.00000 0.00620 0.00000 0.01371 0.48364 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 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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 0.54010 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 0.44751 24 3PZ -0.14021 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 0.54010 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 0.11701 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 0.09139 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 0.00632 0.00000 6 7 8 9 10 6 3S 0.72775 7 3PX 0.00000 0.14407 8 3PY 0.00000 0.00000 0.44751 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 -0.08467 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 0.00632 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 0.54010 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 0.11701 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 0.44751 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 0.98029 3 2PX 0.60389 4 2PY 1.31166 5 2PZ 0.81144 6 3S 0.94536 7 3PX 0.38177 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 0.98029 18 2PX 0.60389 19 2PY 1.31166 20 2PZ 0.81144 21 3S 0.94536 22 3PX 0.38177 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 7.901697 0.098303 2 O 0.098303 7.901697 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): = 43.4101 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= -10.7089 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= -5.6462 YYYY= -7.2752 ZZZZ= -27.8476 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1535 XXZZ= -5.3248 YYZZ= -6.6136 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785308586106D+01 E-N=-4.103827642310D+02 KE= 1.490171671639D+02 Symmetry AG KE= 6.923914488929D+01 Symmetry B1G KE= 1.897401742248D-34 Symmetry B2G KE= 1.495220073835D-32 Symmetry B3G KE= 5.933048766918D+00 Symmetry AU KE= 4.118266122407D-34 Symmetry B1U KE= 6.475493468779D+01 Symmetry B2U KE= 4.595212015402D+00 Symmetry B3U KE= 4.494826804537D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.307347 29.039969 2 (SGU)--O -19.307109 29.036920 3 (SGG)--O -1.276710 2.862787 4 (SGU)--O -0.798182 3.340547 5 (SGG)--O -0.531522 2.716817 6 (PIU)--O -0.515290 2.247413 7 (PIU)--O -0.507570 2.297606 8 (PIG)--O -0.250146 2.966524 9 (PIG)--V -0.179253 2.895943 10 (SGU)--V 0.212122 3.894848 11 (SGG)--V 0.676952 1.854995 12 (SGU)--V 0.715030 2.862994 13 (PIU)--V 0.792340 3.376139 14 (PIU)--V 0.809669 3.334151 15 (SGG)--V 0.860220 2.640443 16 (PIG)--V 0.915247 3.261863 17 (PIG)--V 0.926996 3.191462 18 (SGU)--V 1.284594 2.405364 19 (PIU)--V 1.483617 2.811530 20 (PIU)--V 1.514476 2.803326 21 (DLTG)--V 1.537756 2.617624 22 (DLTG)--V 1.539502 2.618406 23 (DLTU)--V 1.923714 3.032590 24 (DLTU)--V 1.925612 3.033341 25 (SGG)--V 2.410224 4.338703 26 (PIG)--V 2.536882 3.751148 27 (PIG)--V 2.567109 3.750968 28 (SGU)--V 2.805475 4.890797 29 (SGG)--V 3.171855 9.314909 30 (SGU)--V 3.505491 9.742228 Total kinetic energy from orbitals= 1.490171671639D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99994 -19.16343 2 O 1 S Val( 2S) 1.80817 -0.98130 3 O 1 S Ryd( 3S) 0.01245 0.97258 4 O 1 S Ryd( 4S) 0.00000 3.21785 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 1.73074 12 O 1 dxz Ryd( 3d) 0.00353 2.00196 13 O 1 dyz Ryd( 3d) 0.00274 2.03341 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73247 15 O 1 dz2 Ryd( 3d) 0.00221 2.56483 16 O 2 S Cor( 1S) 1.99994 -19.16343 17 O 2 S Val( 2S) 1.80817 -0.98130 18 O 2 S Ryd( 3S) 0.01245 0.97258 19 O 2 S Ryd( 4S) 0.00000 3.21785 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 1.73074 27 O 2 dxz Ryd( 3d) 0.00353 2.00196 28 O 2 dyz Ryd( 3d) 0.00274 2.03341 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73247 30 O 2 dz2 Ryd( 3d) 0.00221 2.56483 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99994 5.97051 0.02956 8.00000 O 2 0.00000 1.99994 5.97051 0.02956 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 ( 99.6305% of 16) Natural Rydberg Basis 0.05911 ( 0.3695% 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( 41.12%)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( 41.12%)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 -1.08723 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 1.27570 10. RY*( 2) O 1 0.00059 1.06552 11. RY*( 3) O 1 0.00001 2.56035 12. RY*( 4) O 1 0.00000 0.82491 13. RY*( 5) O 1 0.00000 3.18898 14. RY*( 6) O 1 0.00000 1.73074 15. RY*( 7) O 1 0.00000 1.99973 16. RY*( 8) O 1 0.00000 1.62976 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 1.27570 20. RY*( 2) O 2 0.00059 1.06552 21. RY*( 3) O 2 0.00001 2.56035 22. RY*( 4) O 2 0.00000 0.82491 23. RY*( 5) O 2 0.00000 3.18898 24. RY*( 6) O 2 0.00000 1.73074 25. RY*( 7) O 2 0.00000 1.99973 26. RY*( 8) O 2 0.00000 1.62976 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 0.35938 30. BD*( 2) O 1 - O 2 0.00000 -0.16091 ------------------------------- 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-SKCH-135-047|FOpt|RB3LYP|6-31G(d,p)|O2|RP3218|07 -Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||Title Card Required||0,1|O,0.,0.,0.607963 8988|O,0.,0.,-0.6079638988||Version=EM64W-G09RevD.01|HF=-150.2574244|R MSD=9.653e-010|RMSF=9.735e-006|Dipole=0.,0.,0.|Quadrupole=0.7578488,-0 .5314541,-0.2263947,0.,0.,0.|PG=D*H [C*(O1.O1)]||@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 15:32:17 2019. 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: "C:\Users\rp3218\OneDrive - Imperial College London\1styearlab\RPAREKH_O2_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.,0.,0.6079638988 O,0,0.,0.,-0.6079638988 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 0.607964 2 8 0 0.000000 0.000000 -0.607964 --------------------------------------------------------------------- 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 0.607964 2 8 0 0.000000 0.000000 -0.607964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7414932 42.7414932 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 27.8530858611 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: "C:\Users\rp3218\OneDrive - Imperial College London\1styearlab\RPAREKH_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 0.70892382D-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= 1.11D-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 -1.27671 -0.79818 -0.53152 Alpha occ. eigenvalues -- -0.51529 -0.50757 -0.25015 Alpha virt. eigenvalues -- -0.17925 0.21212 0.67695 0.71503 0.79234 Alpha virt. eigenvalues -- 0.80967 0.86022 0.91525 0.92700 1.28459 Alpha virt. eigenvalues -- 1.48362 1.51448 1.53776 1.53950 1.92371 Alpha virt. eigenvalues -- 1.92561 2.41022 2.53688 2.56711 2.80548 Alpha virt. eigenvalues -- 3.17186 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 -1.27671 -0.79818 -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 -0.17925 0.21212 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09075 2 2S 0.00000 0.00000 0.00000 0.00000 0.24210 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 -0.52281 6 3S 0.00000 0.00000 0.00000 0.00000 1.05212 7 3PX 0.26840 0.00000 0.00000 0.41066 0.00000 8 3PY 0.00000 0.26211 0.39376 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00547 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 0.09075 17 2S 0.00000 0.00000 0.00000 0.00000 -0.24210 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 -0.52281 21 3S 0.00000 0.00000 0.00000 0.00000 -1.05212 22 3PX 0.26840 0.00000 0.00000 -0.41066 0.00000 23 3PY 0.00000 0.26211 -0.39376 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00547 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 0.03136 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 -0.61526 0.00000 0.00000 0.15235 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 0.00718 1.43957 0.00000 0.00000 0.79538 10 4XX -0.25809 -0.05106 0.00000 0.00000 -0.07085 11 4YY -0.26693 -0.05129 0.00000 0.00000 -0.05370 12 4ZZ -0.35892 -0.36718 0.00000 0.00000 0.16599 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 0.03136 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 0.61526 0.00000 0.00000 0.15235 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 -0.00718 1.43957 0.00000 0.00000 -0.79538 25 4XX -0.25809 0.05106 0.00000 0.00000 -0.07085 26 4YY -0.26693 0.05129 0.00000 0.00000 -0.05370 27 4ZZ -0.35892 0.36718 0.00000 0.00000 0.16599 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 1.48362 1.51448 1 1 O 1S 0.00000 0.00000 -0.07072 0.00000 0.00000 2 2S 0.00000 0.00000 -1.26650 0.00000 0.00000 3 2PX -0.64120 0.00000 0.00000 0.15702 0.00000 4 2PY 0.00000 -0.63281 0.00000 0.00000 0.15173 5 2PZ 0.00000 0.00000 0.20097 0.00000 0.00000 6 3S 0.00000 0.00000 4.83824 0.00000 0.00000 7 3PX 1.05859 0.00000 0.00000 0.02242 0.00000 8 3PY 0.00000 1.06471 0.00000 0.00000 0.02132 9 3PZ 0.00000 0.00000 -2.33069 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 -0.27840 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00043 0.00000 0.00000 0.60503 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 1.26650 0.00000 0.00000 18 2PX 0.64120 0.00000 0.00000 0.15702 0.00000 19 2PY 0.00000 0.63281 0.00000 0.00000 0.15173 20 2PZ 0.00000 0.00000 0.20097 0.00000 0.00000 21 3S 0.00000 0.00000 -4.83824 0.00000 0.00000 22 3PX -1.05859 0.00000 0.00000 0.02242 0.00000 23 3PY 0.00000 -1.06471 0.00000 0.00000 0.02132 24 3PZ 0.00000 0.00000 -2.33069 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 0.27840 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00043 0.00000 0.00000 -0.60503 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 1.53950 1.92371 1.92561 2.41022 1 1 O 1S 0.00000 0.00453 0.00000 0.00573 0.04921 2 2S 0.00000 0.00620 0.00000 0.01371 0.48364 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 -0.54713 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 0.45631 10 4XX 0.00000 0.59308 0.00000 0.67279 0.56621 11 4YY 0.00000 -0.56336 0.00000 -0.63331 0.57967 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 0.04921 17 2S 0.00000 0.00620 0.00000 -0.01371 0.48364 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 -0.54713 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 -0.45631 25 4XX 0.00000 0.59308 0.00000 -0.67279 0.56621 26 4YY 0.00000 -0.56336 0.00000 0.63331 0.57967 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 -- 2.53688 2.56711 2.80548 3.17186 3.50549 1 1 O 1S 0.00000 0.00000 -0.03398 -0.28749 -0.34705 2 2S 0.00000 0.00000 -0.40344 0.51979 -0.01600 3 2PX -0.01092 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.01068 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.54426 -0.07272 0.19177 6 3S 0.00000 0.00000 3.34857 1.42170 4.09603 7 3PX -0.49705 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.49765 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.20551 -0.04675 -1.18377 10 4XX 0.00000 0.00000 -0.52053 -0.92876 -1.22993 11 4YY 0.00000 0.00000 -0.53312 -0.93752 -1.24180 12 4ZZ 0.00000 0.00000 1.43526 -0.86542 -1.02395 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.01431 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.01431 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.03398 -0.28749 0.34705 17 2S 0.00000 0.00000 0.40344 0.51979 0.01600 18 2PX 0.01092 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.01068 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.54426 0.07272 0.19177 21 3S 0.00000 0.00000 -3.34857 1.42170 -4.09603 22 3PX 0.49705 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.49765 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.20551 0.04675 -1.18377 25 4XX 0.00000 0.00000 0.52053 -0.92876 1.22993 26 4YY 0.00000 0.00000 0.53312 -0.93752 1.24180 27 4ZZ 0.00000 0.00000 -1.43526 -0.86542 1.02395 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.01431 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.01431 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 0.54010 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 -0.17708 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 0.03623 0.00000 6 7 8 9 10 6 3S 0.72775 7 3PX 0.00000 0.14407 8 3PY 0.00000 0.00000 0.44751 9 3PZ 0.14021 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 -0.17708 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 -0.17269 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 -0.03623 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 0.54010 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 0.44751 24 3PZ -0.14021 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 0.54010 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 0.11701 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 0.09139 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 0.00632 0.00000 6 7 8 9 10 6 3S 0.72775 7 3PX 0.00000 0.14407 8 3PY 0.00000 0.00000 0.44751 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 -0.08467 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 0.00632 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 0.54010 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 0.11701 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 0.44751 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 0.98029 3 2PX 0.60389 4 2PY 1.31166 5 2PZ 0.81144 6 3S 0.94536 7 3PX 0.38177 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 0.98029 18 2PX 0.60389 19 2PY 1.31166 20 2PZ 0.81144 21 3S 0.94536 22 3PX 0.38177 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 7.901697 0.098303 2 O 0.098303 7.901697 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): = 43.4101 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= -10.7089 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= -5.6462 YYYY= -7.2752 ZZZZ= -27.8476 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1535 XXZZ= -5.3248 YYZZ= -6.6136 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785308586106D+01 E-N=-4.103827642310D+02 KE= 1.490171671639D+02 Symmetry AG KE= 6.923914488929D+01 Symmetry B1G KE= 1.897401742248D-34 Symmetry B2G KE= 1.969614047694D-32 Symmetry B3G KE= 5.933048766918D+00 Symmetry AU KE= 4.118266122407D-34 Symmetry B1U KE= 6.475493468779D+01 Symmetry B2U KE= 4.595212015402D+00 Symmetry B3U KE= 4.494826804537D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.307347 29.039969 2 (SGU)--O -19.307109 29.036920 3 (SGG)--O -1.276710 2.862787 4 (SGU)--O -0.798182 3.340547 5 (SGG)--O -0.531522 2.716817 6 (PIU)--O -0.515290 2.247413 7 (PIU)--O -0.507570 2.297606 8 (PIG)--O -0.250146 2.966524 9 (PIG)--V -0.179253 2.895943 10 (SGU)--V 0.212122 3.894848 11 (SGG)--V 0.676952 1.854995 12 (SGU)--V 0.715030 2.862994 13 (PIU)--V 0.792340 3.376139 14 (PIU)--V 0.809669 3.334151 15 (SGG)--V 0.860220 2.640443 16 (PIG)--V 0.915247 3.261863 17 (PIG)--V 0.926996 3.191462 18 (SGU)--V 1.284594 2.405364 19 (PIU)--V 1.483617 2.811530 20 (PIU)--V 1.514476 2.803326 21 (DLTG)--V 1.537756 2.617624 22 (DLTG)--V 1.539502 2.618406 23 (DLTU)--V 1.923714 3.032590 24 (DLTU)--V 1.925612 3.033341 25 (SGG)--V 2.410224 4.338703 26 (PIG)--V 2.536882 3.751148 27 (PIG)--V 2.567109 3.750968 28 (SGU)--V 2.805475 4.890797 29 (SGG)--V 3.171855 9.314909 30 (SGU)--V 3.505491 9.742228 Total kinetic energy from orbitals= 1.490171671639D+02 Exact polarizability: 4.451 0.000 3.765 0.000 0.000 11.363 Approx polarizability: 6.353 0.000 4.408 0.000 0.000 24.731 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99994 -19.16343 2 O 1 S Val( 2S) 1.80817 -0.98130 3 O 1 S Ryd( 3S) 0.01245 0.97258 4 O 1 S Ryd( 4S) 0.00000 3.21785 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 1.73074 12 O 1 dxz Ryd( 3d) 0.00353 2.00196 13 O 1 dyz Ryd( 3d) 0.00274 2.03341 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73247 15 O 1 dz2 Ryd( 3d) 0.00221 2.56483 16 O 2 S Cor( 1S) 1.99994 -19.16343 17 O 2 S Val( 2S) 1.80817 -0.98130 18 O 2 S Ryd( 3S) 0.01245 0.97258 19 O 2 S Ryd( 4S) 0.00000 3.21785 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 1.73074 27 O 2 dxz Ryd( 3d) 0.00353 2.00196 28 O 2 dyz Ryd( 3d) 0.00274 2.03341 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73247 30 O 2 dz2 Ryd( 3d) 0.00221 2.56483 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99994 5.97051 0.02956 8.00000 O 2 0.00000 1.99994 5.97051 0.02956 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 ( 99.6305% of 16) Natural Rydberg Basis 0.05911 ( 0.3695% 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( 41.12%)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( 41.12%)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 -1.08723 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 1.27570 10. RY*( 2) O 1 0.00059 1.06552 11. RY*( 3) O 1 0.00001 2.56035 12. RY*( 4) O 1 0.00000 0.82491 13. RY*( 5) O 1 0.00000 3.18898 14. RY*( 6) O 1 0.00000 1.73074 15. RY*( 7) O 1 0.00000 1.99973 16. RY*( 8) O 1 0.00000 1.62976 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 1.27570 20. RY*( 2) O 2 0.00059 1.06552 21. RY*( 3) O 2 0.00001 2.56035 22. RY*( 4) O 2 0.00000 0.82491 23. RY*( 5) O 2 0.00000 3.18898 24. RY*( 6) O 2 0.00000 1.73074 25. RY*( 7) O 2 0.00000 1.99973 26. RY*( 8) O 2 0.00000 1.62976 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 0.35938 30. BD*( 2) O 1 - O 2 0.00000 -0.16091 ------------------------------- 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 --- -5.7434 -5.3646 -0.0016 -0.0009 -0.0007 1643.2986 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 -- 1643.2986 Red. masses -- 15.9949 Frc consts -- 25.4487 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 42.22457 42.22457 X 0.00000 0.70711 0.70711 Y 0.00000 0.70711 -0.70711 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.05127 Rotational constant (GHZ): 42.741493 Zero-point vibrational energy 9829.1 (Joules/Mol) 2.34921 (Kcal/Mol) Vibrational temperatures: 2364.34 (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= -150.251317 Sum of electronic and thermal Enthalpies= -150.250373 Sum of electronic and thermal Free Energies= -150.272624 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 0.980684D+07 6.991529 16.098591 Total V=0 0.517026D+09 8.713512 20.063603 Vib (Bot) 0.189746D-01 -1.721827 -3.964653 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 0.726746D+02 1.861383 4.285993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000016862 2 8 0.000000000 0.000000000 -0.000016862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016862 RMS 0.000009735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016862 RMS 0.000016862 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 0.81729 ITU= 0 Eigenvalues --- 0.81729 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.32D-22 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29777 0.00002 0.00000 0.00002 0.00002 2.29779 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-1.739381D-10 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-SKCH-135-047|Freq|RB3LYP|6-31G(d,p)|O2|RP3218|07 -Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|O,0.,0.,0.6079638988|O,0.,0.,- 0.6079638988||Version=EM64W-G09RevD.01|HF=-150.2574244|RMSD=0.000e+000 |RMSF=9.735e-006|ZeroPoint=0.0037437|Thermal=0.0061069|Dipole=0.,0.,0. |DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Pol ar=4.4509463,0.,3.7649974,0.,0.,11.3634919|PG=D*H [C*(O1.O1)]|NImag=0| |-0.00000998,0.,-0.00000871,0.,0.,0.81729031,0.00000998,0.,0.,-0.00000 998,0.,0.00000871,0.,0.,-0.00000871,0.,0.,-0.81729031,0.,0.,0.81729031 ||0.,0.,-0.00001686,0.,0.,0.00001686|||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 15:32:44 2019.