Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ma6516\Chemistry Year 1\1styearlab\MA6516_o2_optf_pop. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31+g(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=111,11=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=111,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- o2 optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.05263 -0.20124 0. O -2.21423 -0.20124 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1616 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 -1.052632 -0.201238 0.000000 2 8 0 -2.214232 -0.201238 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.580800 2 8 0 0.000000 0.000000 -0.580800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 46.8330086 46.8330086 Standard basis: 6-31+G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 64 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.1557690683 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= 38 RedAO= T EigKep= 7.63D-04 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 8.45D-02 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) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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) = -150.261361185 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (SGG) (PIU) (PIG) (PIG) (SGG) (DLTG) (PIU) (DLTG) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.32238 -19.32204 -1.34312 -0.79841 -0.55636 Alpha occ. eigenvalues -- -0.55343 -0.54437 -0.25045 Alpha virt. eigenvalues -- -0.17941 0.08062 0.09308 0.12674 0.13387 Alpha virt. eigenvalues -- 0.19007 0.20969 0.21054 0.31693 0.33706 Alpha virt. eigenvalues -- 0.98256 1.03960 1.05222 1.05706 1.11851 Alpha virt. eigenvalues -- 1.13044 1.14317 1.49990 1.50085 1.50197 Alpha virt. eigenvalues -- 1.53155 1.60912 1.93421 1.93628 2.57281 Alpha virt. eigenvalues -- 2.60328 2.63336 2.91539 3.64696 4.05488 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.32238 -19.32204 -1.34312 -0.79841 -0.55636 1 1 O 1S 0.70203 0.70188 -0.15317 -0.16461 -0.06113 2 2S 0.01862 0.01750 0.34724 0.38317 0.13166 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 -0.00136 -0.00113 -0.19824 0.14769 0.46684 6 3S 0.00799 0.01335 0.23174 0.51110 0.24037 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 0.00065 -0.00206 -0.04932 0.02526 0.20341 10 4S -0.00136 -0.01385 -0.01035 -0.24148 0.04540 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00002 0.00390 0.01362 0.08511 0.00685 14 5XX -0.00560 -0.00618 -0.01542 -0.00449 0.00836 15 5YY -0.00562 -0.00624 -0.00693 0.00371 0.01199 16 5ZZ -0.00597 -0.00499 0.03022 -0.02039 -0.02734 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 O 1S 0.70203 -0.70188 -0.15317 0.16461 -0.06113 21 2S 0.01862 -0.01750 0.34724 -0.38317 0.13166 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00136 -0.00113 0.19824 0.14769 -0.46684 25 3S 0.00799 -0.01335 0.23174 -0.51110 0.24037 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ -0.00065 -0.00206 0.04932 0.02526 -0.20341 29 4S -0.00136 0.01385 -0.01035 0.24148 0.04540 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00002 0.00390 -0.01362 0.08511 -0.00685 33 5XX -0.00560 0.00618 -0.01542 0.00449 0.00836 34 5YY -0.00562 0.00624 -0.00693 -0.00371 0.01199 35 5ZZ -0.00597 0.00499 0.03022 0.02039 -0.02734 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--V (SGG)--V Eigenvalues -- -0.55343 -0.54437 -0.25045 -0.17941 0.08062 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.06419 2 2S 0.00000 0.00000 0.00000 0.00000 -0.07113 3 2PX 0.00000 0.46879 0.53704 0.00000 0.00000 4 2PY 0.46111 0.00000 0.00000 0.52595 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09611 6 3S 0.00000 0.00000 0.00000 0.00000 -0.77428 7 3PX 0.00000 0.23981 0.36875 0.00000 0.00000 8 3PY 0.24724 0.00000 0.00000 0.38084 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.14866 10 4S 0.00000 0.00000 0.00000 0.00000 0.94100 11 4PX 0.00000 0.01841 0.13478 0.00000 0.00000 12 4PY 0.01574 0.00000 0.00000 0.15480 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.25082 14 5XX 0.00000 0.00000 0.00000 0.00000 0.04704 15 5YY 0.00000 0.00000 0.00000 0.00000 0.04754 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.03192 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.03508 0.00899 0.00000 0.00000 19 5YZ -0.03979 0.00000 0.00000 0.00896 0.00000 20 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.06419 21 2S 0.00000 0.00000 0.00000 0.00000 -0.07113 22 2PX 0.00000 0.46879 -0.53704 0.00000 0.00000 23 2PY 0.46111 0.00000 0.00000 -0.52595 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.09611 25 3S 0.00000 0.00000 0.00000 0.00000 -0.77428 26 3PX 0.00000 0.23981 -0.36875 0.00000 0.00000 27 3PY 0.24724 0.00000 0.00000 -0.38084 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.14866 29 4S 0.00000 0.00000 0.00000 0.00000 0.94100 30 4PX 0.00000 0.01841 -0.13478 0.00000 0.00000 31 4PY 0.01574 0.00000 0.00000 -0.15480 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 -0.25082 33 5XX 0.00000 0.00000 0.00000 0.00000 0.04704 34 5YY 0.00000 0.00000 0.00000 0.00000 0.04754 35 5ZZ 0.00000 0.00000 0.00000 0.00000 0.03192 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.03508 0.00899 0.00000 0.00000 38 5YZ 0.03979 0.00000 0.00000 0.00896 0.00000 11 12 13 14 15 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.09308 0.12674 0.13387 0.19007 0.20969 1 1 O 1S -0.05484 0.00000 0.00000 -0.02402 0.00000 2 2S 0.15198 0.00000 0.00000 0.00255 0.00000 3 2PX 0.00000 0.00000 -0.15600 0.00000 -0.16344 4 2PY 0.00000 -0.15864 0.00000 0.00000 0.00000 5 2PZ -0.08249 0.00000 0.00000 -0.06358 0.00000 6 3S 0.25320 0.00000 0.00000 0.44601 0.00000 7 3PX 0.00000 0.00000 -0.25527 0.00000 -0.32299 8 3PY 0.00000 -0.25203 0.00000 0.00000 0.00000 9 3PZ 0.08767 0.00000 0.00000 -0.11307 0.00000 10 4S 5.35099 0.00000 0.00000 -0.02027 0.00000 11 4PX 0.00000 0.00000 0.64713 0.00000 1.85935 12 4PY 0.00000 0.64549 0.00000 0.00000 0.00000 13 4PZ -2.49915 0.00000 0.00000 1.33580 0.00000 14 5XX 0.00493 0.00000 0.00000 -0.03700 0.00000 15 5YY 0.00778 0.00000 0.00000 -0.04055 0.00000 16 5ZZ -0.05479 0.00000 0.00000 0.00518 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01488 0.00000 0.01610 19 5YZ 0.00000 0.01649 0.00000 0.00000 0.00000 20 2 O 1S 0.05484 0.00000 0.00000 -0.02402 0.00000 21 2S -0.15198 0.00000 0.00000 0.00255 0.00000 22 2PX 0.00000 0.00000 -0.15600 0.00000 0.16344 23 2PY 0.00000 -0.15864 0.00000 0.00000 0.00000 24 2PZ -0.08249 0.00000 0.00000 0.06358 0.00000 25 3S -0.25320 0.00000 0.00000 0.44601 0.00000 26 3PX 0.00000 0.00000 -0.25527 0.00000 0.32299 27 3PY 0.00000 -0.25203 0.00000 0.00000 0.00000 28 3PZ 0.08767 0.00000 0.00000 0.11307 0.00000 29 4S -5.35099 0.00000 0.00000 -0.02027 0.00000 30 4PX 0.00000 0.00000 0.64713 0.00000 -1.85935 31 4PY 0.00000 0.64549 0.00000 0.00000 0.00000 32 4PZ -2.49915 0.00000 0.00000 -1.33580 0.00000 33 5XX -0.00493 0.00000 0.00000 -0.03700 0.00000 34 5YY -0.00778 0.00000 0.00000 -0.04055 0.00000 35 5ZZ 0.05479 0.00000 0.00000 0.00518 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.01488 0.00000 0.01610 38 5YZ 0.00000 -0.01649 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (SGU)--V (PIU)--V Eigenvalues -- 0.21054 0.31693 0.33706 0.98256 1.03960 1 1 O 1S 0.00000 -0.06335 0.07829 0.00740 0.00000 2 2S 0.00000 0.18413 -0.04893 -0.06927 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.17384 0.00000 0.00000 0.00000 -0.67960 5 2PZ 0.00000 -0.56202 0.12571 -0.54495 0.00000 6 3S 0.00000 0.91903 -1.46912 -2.07421 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.32747 0.00000 0.00000 0.00000 0.90871 9 3PZ 0.00000 -1.18578 0.19429 2.73095 0.00000 10 4S 0.00000 3.79044 22.68677 -0.98702 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 1.85522 0.00000 0.00000 0.00000 -0.41295 13 4PZ 0.00000 -0.86588 -7.45184 -0.22432 0.00000 14 5XX 0.00000 0.01619 0.05715 0.02783 0.00000 15 5YY 0.00000 0.02226 0.05542 0.02666 0.00000 16 5ZZ 0.00000 -0.00579 0.06675 -0.34406 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.01588 0.00000 0.00000 0.00000 0.06375 20 2 O 1S 0.00000 0.06335 -0.07829 -0.00740 0.00000 21 2S 0.00000 -0.18413 0.04893 0.06927 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.17384 0.00000 0.00000 0.00000 -0.67960 24 2PZ 0.00000 -0.56202 0.12571 -0.54495 0.00000 25 3S 0.00000 -0.91903 1.46912 2.07421 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.32747 0.00000 0.00000 0.00000 0.90871 28 3PZ 0.00000 -1.18578 0.19429 2.73095 0.00000 29 4S 0.00000 -3.79044 -22.68677 0.98702 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY -1.85522 0.00000 0.00000 0.00000 -0.41295 32 4PZ 0.00000 -0.86588 -7.45184 -0.22432 0.00000 33 5XX 0.00000 -0.01619 -0.05715 -0.02783 0.00000 34 5YY 0.00000 -0.02226 -0.05542 -0.02666 0.00000 35 5ZZ 0.00000 0.00579 -0.06675 0.34406 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.01588 0.00000 0.00000 0.00000 -0.06375 21 22 23 24 25 (SGG)--V (PIU)--V (PIG)--V (PIG)--V (SGG)--V Eigenvalues -- 1.05222 1.05706 1.11851 1.13044 1.14317 1 1 O 1S 0.02612 0.00000 0.00000 0.00000 -0.04825 2 2S 0.04263 0.00000 0.00000 0.00000 -1.18605 3 2PX 0.00000 -0.67592 0.00000 -0.64457 0.00000 4 2PY 0.00000 0.00000 -0.65097 0.00000 0.00000 5 2PZ -0.53713 0.00000 0.00000 0.00000 -0.11904 6 3S 0.09051 0.00000 0.00000 0.00000 2.41982 7 3PX 0.00000 0.91001 0.00000 1.41044 0.00000 8 3PY 0.00000 0.00000 1.40661 0.00000 0.00000 9 3PZ 1.02363 0.00000 0.00000 0.00000 0.08311 10 4S -0.16291 0.00000 0.00000 0.00000 -0.77107 11 4PX 0.00000 -0.41042 0.00000 -1.02399 0.00000 12 4PY 0.00000 0.00000 -1.02873 0.00000 0.00000 13 4PZ -0.78661 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0.00000 0.00000 0.00023 0.00002 0.00005 35 5ZZ 0.00000 0.00000 -0.00129 -0.00037 -0.00022 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00026 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00009 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00427 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00262 19 5YZ 0.00000 0.00000 0.00000 0.00317 20 2 O 1S -0.00108 0.00000 0.00000 0.00000 2.07957 21 2S 0.01157 0.00000 0.00000 0.00000 -0.04625 22 2PX 0.00000 0.00000 0.00881 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00760 0.00000 24 2PZ 0.01233 0.00000 0.00000 0.00000 0.00000 25 3S 0.00952 0.00000 0.00000 0.00000 -0.03993 26 3PX 0.00000 0.00000 0.00618 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00518 0.00000 28 3PZ 0.00580 0.00000 0.00000 0.00000 0.00000 29 4S -0.00459 0.00000 0.00000 0.00000 0.00403 30 4PX 0.00000 0.00000 0.00026 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00009 0.00000 32 4PZ -0.00129 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00037 0.00000 0.00000 0.00000 -0.00038 34 5YY -0.00022 0.00000 0.00000 0.00000 -0.00058 35 5ZZ 0.00124 0.00000 0.00000 0.00000 -0.00049 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00096 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00132 0.00000 21 22 23 24 25 21 2S 0.57077 22 2PX 0.00000 1.01637 23 2PY 0.00000 0.00000 0.42524 24 2PZ 0.00000 0.00000 0.00000 0.55812 25 3S 0.47092 0.00000 0.00000 0.00000 0.74589 26 3PX 0.00000 0.31140 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.11435 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.10880 0.00000 29 4S -0.07405 0.00000 0.00000 0.00000 -0.18109 30 4PX 0.00000 0.02723 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00244 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00439 0.00000 33 5XX -0.00677 0.00000 0.00000 0.00000 -0.00557 34 5YY 0.00042 0.00000 0.00000 0.00000 0.00425 35 5ZZ -0.00122 0.00000 0.00000 0.00000 -0.01413 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.38697 27 3PY 0.00000 0.12225 28 3PZ 0.00000 0.00000 0.08890 29 4S 0.00000 0.00000 0.00000 0.12135 30 4PX 0.07255 0.00000 0.00000 0.00000 0.03701 31 4PY 0.00000 0.00522 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00384 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00162 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00017 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.00325 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.00050 32 4PZ 0.00000 0.01498 33 5XX 0.00000 0.00000 0.00079 34 5YY 0.00000 0.00000 0.00017 0.00055 35 5ZZ 0.00000 0.00000 -0.00036 -0.00037 0.00427 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00262 38 5YZ 0.00000 0.00000 0.00317 Gross orbital populations: 1 1 1 O 1S 1.99262 2 2S 0.96864 3 2PX 1.31179 4 2PY 0.61385 5 2PZ 0.84200 6 3S 0.96020 7 3PX 0.62063 8 3PY 0.35465 9 3PZ 0.21612 10 4S -0.05835 11 4PX 0.04875 12 4PY 0.01414 13 4PZ 0.06860 14 5XX -0.01490 15 5YY 0.00119 16 5ZZ 0.02387 17 5XY 0.00000 18 5XZ 0.01882 19 5YZ 0.01735 20 2 O 1S 1.99262 21 2S 0.96864 22 2PX 1.31179 23 2PY 0.61385 24 2PZ 0.84200 25 3S 0.96020 26 3PX 0.62063 27 3PY 0.35465 28 3PZ 0.21612 29 4S -0.05835 30 4PX 0.04875 31 4PY 0.01414 32 4PZ 0.06860 33 5XX -0.01490 34 5YY 0.00119 35 5ZZ 0.02387 36 5XY 0.00000 37 5XZ 0.01882 38 5YZ 0.01735 Condensed to atoms (all electrons): 1 2 1 O 7.706390 0.293610 2 O 0.293610 7.706390 Mulliken charges: 1 1 O 0.000000 2 O 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Electronic spatial extent (au): = 42.4391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1269 YY= -9.1600 ZZ= -10.8709 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7409 YY= 1.2259 ZZ= -0.4850 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.9627 YYYY= -6.3293 ZZZZ= -28.5293 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.5486 XXZZ= -7.3175 YYZZ= -5.5329 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.915576906832D+01 E-N=-4.127330966431D+02 KE= 1.491577096395D+02 Symmetry AG KE= 6.938216428416D+01 Symmetry B1G KE= 2.289024095394D-34 Symmetry B2G KE= 5.904304635017D+00 Symmetry B3G KE= 3.952231521247D-32 Symmetry AU KE= 5.239331922207D-34 Symmetry B1U KE= 6.471990344743D+01 Symmetry B2U KE= 4.530543406985D+00 Symmetry B3U KE= 4.620793865945D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.322382 29.029262 2 (SGU)--O -19.322044 29.026867 3 (SGG)--O -1.343116 2.957108 4 (SGU)--O -0.798414 3.333085 5 (SGG)--O -0.556365 2.704711 6 (PIU)--O -0.553426 2.265272 7 (PIU)--O -0.544372 2.310397 8 (PIG)--O -0.250447 2.952152 9 (PIG)--V -0.179415 2.867505 10 (SGG)--V 0.080615 0.651681 11 (SGU)--V 0.093083 0.631891 12 (PIU)--V 0.126744 0.479655 13 (PIU)--V 0.133875 0.472997 14 (SGG)--V 0.190071 0.402426 15 (PIG)--V 0.209689 0.550607 16 (PIG)--V 0.210539 0.584134 17 (SGU)--V 0.316934 3.722186 18 (SGU)--V 0.337061 1.022686 19 (SGU)--V 0.982564 2.915539 20 (PIU)--V 1.039601 3.558786 21 (SGG)--V 1.052216 2.773283 22 (PIU)--V 1.057062 3.526571 23 (PIG)--V 1.118509 3.396781 24 (PIG)--V 1.130444 3.345860 25 (SGG)--V 1.143169 2.333174 26 (DLTG)--V 1.499904 2.604116 27 (PIU)--V 1.500853 2.867318 28 (DLTG)--V 1.501972 2.603461 29 (PIU)--V 1.531549 2.861066 30 (SGU)--V 1.609122 2.882160 31 (DLTU)--V 1.934213 3.062606 32 (DLTU)--V 1.936283 3.062128 33 (SGG)--V 2.572809 4.632426 34 (PIG)--V 2.603282 3.825146 35 (PIG)--V 2.633358 3.824948 36 (SGU)--V 2.915391 5.175931 37 (SGG)--V 3.646961 10.386474 38 (SGU)--V 4.054883 11.086627 Total kinetic energy from orbitals= 1.491577096395D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: o2 optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99991 -19.16015 2 O 1 S Val( 2S) 1.77472 -0.98515 3 O 1 S Ryd( 3S) 0.01866 0.60395 4 O 1 S Ryd( 4S) 0.00041 1.06738 5 O 1 S Ryd( 5S) 0.00000 3.64466 6 O 1 px Val( 2p) 1.98717 -0.39021 7 O 1 px Ryd( 3p) 0.00956 0.55930 8 O 1 px Ryd( 4p) 0.00002 0.70963 9 O 1 py Val( 2p) 0.99573 -0.35707 10 O 1 py Ryd( 3p) 0.00005 0.54795 11 O 1 py Ryd( 4p) 0.00004 0.70201 12 O 1 pz Val( 2p) 1.19715 -0.32903 13 O 1 pz Ryd( 4p) 0.00686 0.71078 14 O 1 pz Ryd( 3p) 0.00010 0.64017 15 O 1 dxy Ryd( 3d) 0.00000 1.71706 16 O 1 dxz Ryd( 3d) 0.00325 2.07186 17 O 1 dyz Ryd( 3d) 0.00419 2.04044 18 O 1 dx2y2 Ryd( 3d) 0.00010 1.71874 19 O 1 dz2 Ryd( 3d) 0.00211 2.63407 20 O 2 S Cor( 1S) 1.99991 -19.16015 21 O 2 S Val( 2S) 1.77472 -0.98515 22 O 2 S Ryd( 3S) 0.01866 0.60395 23 O 2 S Ryd( 4S) 0.00041 1.06738 24 O 2 S Ryd( 5S) 0.00000 3.64466 25 O 2 px Val( 2p) 1.98717 -0.39021 26 O 2 px Ryd( 3p) 0.00956 0.55930 27 O 2 px Ryd( 4p) 0.00002 0.70963 28 O 2 py Val( 2p) 0.99573 -0.35707 29 O 2 py Ryd( 3p) 0.00005 0.54795 30 O 2 py Ryd( 4p) 0.00004 0.70201 31 O 2 pz Val( 2p) 1.19715 -0.32903 32 O 2 pz Ryd( 4p) 0.00686 0.71078 33 O 2 pz Ryd( 3p) 0.00010 0.64017 34 O 2 dxy Ryd( 3d) 0.00000 1.71706 35 O 2 dxz Ryd( 3d) 0.00325 2.07186 36 O 2 dyz Ryd( 3d) 0.00419 2.04044 37 O 2 dx2y2 Ryd( 3d) 0.00010 1.71874 38 O 2 dz2 Ryd( 3d) 0.00211 2.63407 WARNING: Population inversion found on atom O 1 Population inversion found on atom O 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99991 5.95476 0.04533 8.00000 O 2 0.00000 1.99991 5.95476 0.04533 8.00000 ======================================================================= * Total * 0.00000 3.99982 11.90952 0.09067 16.00000 Natural Population -------------------------------------------------------- Core 3.99982 ( 99.9954% of 4) Valence 11.90952 ( 99.2460% of 12) Natural Minimal Basis 15.90933 ( 99.4333% of 16) Natural Rydberg Basis 0.09067 ( 0.5667% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.77)2p( 4.18)3S( 0.02)3p( 0.01)3d( 0.01)4p( 0.01) O 2 [core]2S( 1.77)2p( 4.18)3S( 0.02)3p( 0.01)3d( 0.01)4p( 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 15.97968 0.02032 2 2 0 4 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99982 ( 99.995% of 4) Valence Lewis 11.97986 ( 99.832% of 12) ================== ============================ Total Lewis 15.97968 ( 99.873% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.02032 ( 0.127% of 16) ================== ============================ Total non-Lewis 0.02032 ( 0.127% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0071 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0647 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0071 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0647 0.0000 0.0000 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 23.47%)p 3.25( 76.34%)d 0.01( 0.20%) 0.0000 -0.4683 0.1238 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8700 -0.0799 0.0038 0.0000 0.0000 0.0000 0.0045 -0.0442 ( 50.00%) 0.7071* O 2 s( 23.47%)p 3.25( 76.34%)d 0.01( 0.20%) 0.0000 -0.4683 0.1238 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8700 0.0799 -0.0038 0.0000 0.0000 0.0000 0.0045 -0.0442 3. (1.99991) CR ( 1) O 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99991) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99801) LP ( 1) O 1 s( 77.96%)p 0.28( 22.03%)d 0.00( 0.01%) -0.0001 0.8823 0.0329 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4694 -0.0054 -0.0020 0.0000 0.0000 0.0000 -0.0064 -0.0083 6. (1.99192) LP ( 2) O 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0411 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0263 0.0000 0.0000 0.0000 7. (1.99801) LP ( 1) O 2 s( 77.96%)p 0.28( 22.03%)d 0.00( 0.01%) -0.0001 0.8823 0.0329 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4694 0.0054 0.0020 0.0000 0.0000 0.0000 -0.0064 -0.0083 8. (1.99192) LP ( 2) O 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0411 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0263 0.0000 0.0000 0.0000 9. (0.00808) RY*( 1) O 1 s( 0.00%)p 1.00( 76.86%)d 0.30( 23.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0234 0.8759 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4810 0.0000 0.0000 0.0000 10. (0.00203) RY*( 2) O 1 s( 75.85%)p 0.32( 24.14%)d 0.00( 0.01%) 0.0000 0.0375 0.7599 0.4240 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1268 -0.4368 0.1858 0.0000 0.0000 0.0000 -0.0063 -0.0036 11. (0.00005) RY*( 3) O 1 s( 35.27%)p 1.26( 44.35%)d 0.58( 20.37%) 12. (0.00000) RY*( 4) O 1 s( 76.45%)p 0.31( 23.55%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY*( 8) O 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.01%) 17. (0.00000) RY*( 9) O 1 s( 2.04%)p48.05( 97.96%)d 0.00( 0.00%) 18. (0.00000) RY*(10) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(11) O 1 s( 0.00%)p 1.00( 23.23%)d 3.31( 76.77%) 20. (0.00000) RY*(12) O 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 21. (0.00000) RY*(13) O 1 s( 0.37%)p 1.01( 0.37%)d99.99( 99.26%) 22. (0.00000) RY*(14) O 1 s( 8.62%)p 1.30( 11.24%)d 9.30( 80.15%) 23. (0.00808) RY*( 1) O 2 s( 0.00%)p 1.00( 76.86%)d 0.30( 23.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0234 0.8759 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4810 0.0000 0.0000 0.0000 24. (0.00203) RY*( 2) O 2 s( 75.85%)p 0.32( 24.14%)d 0.00( 0.01%) 0.0000 0.0375 0.7599 0.4240 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1268 0.4368 -0.1858 0.0000 0.0000 0.0000 -0.0063 -0.0036 25. (0.00005) RY*( 3) O 2 s( 35.27%)p 1.26( 44.35%)d 0.58( 20.37%) 26. (0.00000) RY*( 4) O 2 s( 76.45%)p 0.31( 23.55%)d 0.00( 0.00%) 27. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 28. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 8) O 2 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.01%) 31. (0.00000) RY*( 9) O 2 s( 2.04%)p48.05( 97.96%)d 0.00( 0.00%) 32. (0.00000) RY*(10) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(11) O 2 s( 0.00%)p 1.00( 23.23%)d 3.31( 76.77%) 34. (0.00000) RY*(12) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 35. (0.00000) RY*(13) O 2 s( 0.37%)p 1.01( 0.37%)d99.99( 99.26%) 36. (0.00000) RY*(14) O 2 s( 8.62%)p 1.30( 11.24%)d 9.30( 80.15%) 37. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 38. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 23.47%)p 3.25( 76.34%)d 0.01( 0.20%) ( 50.00%) -0.7071* O 2 s( 23.47%)p 3.25( 76.34%)d 0.01( 0.20%) 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 ======================================================================================== 1. BD ( 1) O 1 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 2) O 1 -- -- 90.0 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 / 24. RY*( 2) O 2 1.09 19.61 0.130 3. CR ( 1) O 1 / 25. RY*( 3) O 2 0.59 20.23 0.098 4. CR ( 1) O 2 / 10. RY*( 2) O 1 1.09 19.61 0.130 4. CR ( 1) O 2 / 11. RY*( 3) O 1 0.59 20.23 0.098 5. LP ( 1) O 1 / 24. RY*( 2) O 2 2.19 1.35 0.049 6. LP ( 2) O 1 / 23. RY*( 1) O 2 6.45 1.26 0.080 6. LP ( 2) O 1 / 27. RY*( 5) O 2 0.67 1.13 0.025 6. LP ( 2) O 1 / 33. RY*( 11) O 2 0.94 2.14 0.040 7. LP ( 1) O 2 / 10. RY*( 2) O 1 2.19 1.35 0.049 8. LP ( 2) O 2 / 9. RY*( 1) O 1 6.45 1.26 0.080 8. LP ( 2) O 2 / 13. RY*( 5) O 1 0.67 1.13 0.025 8. LP ( 2) O 2 / 19. RY*( 11) O 1 0.94 2.14 0.040 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 -0.55343 2. BD ( 2) O 1 - O 2 2.00000 -1.21488 3. CR ( 1) O 1 1.99991 -19.16034 24(v),25(v) 4. CR ( 1) O 2 1.99991 -19.16034 10(v),11(v) 5. LP ( 1) O 1 1.99801 -0.90075 24(v) 6. LP ( 2) O 1 1.99192 -0.39229 23(v),33(v),27(v) 7. LP ( 1) O 2 1.99801 -0.90075 10(v) 8. LP ( 2) O 2 1.99192 -0.39229 9(v),19(v),13(v) 9. RY*( 1) O 1 0.00808 0.86387 10. RY*( 2) O 1 0.00203 0.45138 11. RY*( 3) O 1 0.00005 1.07105 12. RY*( 4) O 1 0.00000 1.17600 13. RY*( 5) O 1 0.00000 0.73298 14. RY*( 6) O 1 0.00000 0.54734 15. RY*( 7) O 1 0.00000 0.70225 16. RY*( 8) O 1 0.00000 3.64883 17. RY*( 9) O 1 0.00000 0.47280 18. RY*( 10) O 1 0.00000 1.71706 19. RY*( 11) O 1 0.00000 1.74602 20. RY*( 12) O 1 0.00000 2.03785 21. RY*( 13) O 1 0.00000 1.71141 22. RY*( 14) O 1 0.00000 2.46252 23. RY*( 1) O 2 0.00808 0.86387 24. RY*( 2) O 2 0.00203 0.45138 25. RY*( 3) O 2 0.00005 1.07105 26. RY*( 4) O 2 0.00000 1.17600 27. RY*( 5) O 2 0.00000 0.73298 28. RY*( 6) O 2 0.00000 0.54734 29. RY*( 7) O 2 0.00000 0.70225 30. RY*( 8) O 2 0.00000 3.64883 31. RY*( 9) O 2 0.00000 0.47280 32. RY*( 10) O 2 0.00000 1.71706 33. RY*( 11) O 2 0.00000 1.74602 34. RY*( 12) O 2 0.00000 2.03785 35. RY*( 13) O 2 0.00000 1.71141 36. RY*( 14) O 2 0.00000 2.46252 37. BD*( 1) O 1 - O 2 0.00000 -0.15475 38. BD*( 2) O 1 - O 2 0.00000 0.43991 ------------------------------- Total Lewis 15.97968 ( 99.8730%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.02032 ( 0.1270%) ------------------------------- 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 0.098919901 0.000000000 0.000000000 2 8 -0.098919901 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.098919901 RMS 0.057111432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098919901 RMS 0.098919901 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 1.26752 ITU= 0 Eigenvalues --- 1.26752 RFO step: Lambda=-7.67344200D-03 EMin= 1.26752312D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05485188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.37D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19511 0.09892 0.00000 0.07757 0.07757 2.27268 Item Value Threshold Converged? Maximum Force 0.098920 0.000450 NO RMS Force 0.098920 0.000300 NO Maximum Displacement 0.038786 0.001800 NO RMS Displacement 0.054852 0.001200 NO Predicted change in Energy=-3.859808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.032107 -0.201238 0.000000 2 8 0 -2.234756 -0.201238 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.601325 2 8 0 0.000000 0.000000 -0.601325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.6905114 43.6905114 Standard basis: 6-31+G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 64 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 28.1606086232 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= 38 RedAO= T EigKep= 9.18D-04 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ma6516\Chemistry Year 1\1styearlab\MA6516_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 (SGG) (SGG) (?B) (?B) (?B) (SGG) (SGG) (?B) (?A) (?A) (PIG) (?A) (?A) (?A) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 8.45D-02 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=1164811. 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) = -150.265820053 A.U. after 9 cycles NFock= 9 Conv=0.44D-09 -V/T= 2.0085 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 0.019834324 0.000000000 0.000000000 2 8 -0.019834324 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019834324 RMS 0.011451352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019834324 RMS 0.019834324 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= -4.46D-03 DEPred=-3.86D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 5.0454D-01 2.3272D-01 Trust test= 1.16D+00 RLast= 7.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.01951 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.01951 RFO step: Lambda= 0.00000000D+00 EMin= 1.01950826D+00 Quartic linear search produced a step of 0.30610. Iteration 1 RMS(Cart)= 0.01679042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.27D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27268 0.01983 0.02375 0.00000 0.02375 2.29642 Item Value Threshold Converged? Maximum Force 0.019834 0.000450 NO RMS Force 0.019834 0.000300 NO Maximum Displacement 0.011873 0.001800 NO RMS Displacement 0.016790 0.001200 NO Predicted change in Energy=-1.835528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.025824 -0.201238 0.000000 2 8 0 -2.241039 -0.201238 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607607 2 8 0 0.000000 0.000000 -0.607607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7916544 42.7916544 Standard basis: 6-31+G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 64 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 27.8694251638 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= 38 RedAO= T EigKep= 9.70D-04 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ma6516\Chemistry Year 1\1styearlab\MA6516_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 (SGG) (SGG) (?B) (?B) (?B) (SGG) (SGG) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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) = -150.266050439 A.U. after 7 cycles NFock= 7 Conv=0.66D-09 -V/T= 2.0088 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 -0.000130944 0.000000000 0.000000000 2 8 0.000130944 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130944 RMS 0.000075601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000130944 RMS 0.000130944 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.30D-04 DEPred=-1.84D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 5.0454D-01 7.1236D-02 Trust test= 1.26D+00 RLast= 2.37D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.84081 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.84081 RFO step: Lambda= 0.00000000D+00 EMin= 8.40811256D-01 Quartic linear search produced a step of -0.00686. Iteration 1 RMS(Cart)= 0.00011522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.99D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29642 -0.00013 -0.00016 0.00000 -0.00016 2.29626 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.000081 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.017454D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2152 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.025824 -0.201238 0.000000 2 8 0 -2.241039 -0.201238 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607607 2 8 0 0.000000 0.000000 -0.607607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7916544 42.7916544 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.32733 -19.32708 -1.29632 -0.81478 -0.54905 Alpha occ. eigenvalues -- -0.53234 -0.52511 -0.26820 Alpha virt. eigenvalues -- -0.19774 0.07971 0.08322 0.12864 0.13580 Alpha virt. eigenvalues -- 0.19043 0.20849 0.20866 0.24676 0.33380 Alpha virt. eigenvalues -- 0.98378 1.04107 1.05798 1.07331 1.11908 Alpha virt. eigenvalues -- 1.13137 1.14778 1.47436 1.50433 1.52221 Alpha virt. eigenvalues -- 1.52424 1.58765 1.90900 1.91107 2.44406 Alpha virt. eigenvalues -- 2.54347 2.57354 2.92096 3.63592 4.03121 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.32733 -19.32708 -1.29632 -0.81478 -0.54905 1 1 O 1S 0.70204 0.70192 -0.15273 -0.16657 -0.05931 2 2S 0.01848 0.01744 0.34941 0.38852 0.12873 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 -0.00125 -0.00083 -0.18297 0.13233 0.46856 6 3S 0.00792 0.01225 0.24512 0.50392 0.22977 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 0.00057 -0.00139 -0.05024 0.02088 0.21170 10 4S -0.00134 -0.01211 -0.00954 -0.22070 0.04318 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00002 0.00344 0.01380 0.08088 0.00729 14 5XX -0.00560 -0.00608 -0.01415 -0.00530 0.00756 15 5YY -0.00562 -0.00613 -0.00566 0.00286 0.01089 16 5ZZ -0.00584 -0.00534 0.02974 -0.01822 -0.02812 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 O 1S 0.70204 -0.70192 -0.15273 0.16657 -0.05931 21 2S 0.01848 -0.01744 0.34941 -0.38852 0.12873 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00125 -0.00083 0.18297 0.13233 -0.46856 25 3S 0.00792 -0.01225 0.24512 -0.50392 0.22977 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ -0.00057 -0.00139 0.05024 0.02088 -0.21170 29 4S -0.00134 0.01211 -0.00954 0.22070 0.04318 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00002 0.00344 -0.01380 0.08088 -0.00729 33 5XX -0.00560 0.00608 -0.01415 0.00530 0.00756 34 5YY -0.00562 0.00613 -0.00566 -0.00286 0.01089 35 5ZZ -0.00584 0.00534 0.02974 0.01822 -0.02812 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--V (SGG)--V Eigenvalues -- -0.53234 -0.52511 -0.26820 -0.19774 0.07971 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.06461 2 2S 0.00000 0.00000 0.00000 0.00000 -0.07114 3 2PX 0.00000 0.46803 0.53533 0.00000 0.00000 4 2PY 0.46006 0.00000 0.00000 0.52463 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09179 6 3S 0.00000 0.00000 0.00000 0.00000 -0.77849 7 3PX 0.00000 0.24617 0.35659 0.00000 0.00000 8 3PY 0.25383 0.00000 0.00000 0.36842 0.00000 9 3PZ 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0.00000 -0.00759 30 4PX 0.00000 0.00000 -0.01203 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00194 0.00000 32 4PZ -0.00105 0.01716 0.00000 0.00000 0.00038 33 5XX 0.00000 -0.00020 0.00000 0.00000 -0.00100 34 5YY 0.00000 -0.00018 0.00000 0.00000 -0.00084 35 5ZZ -0.00075 0.00968 0.00000 0.00000 0.01206 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00683 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00596 0.00000 6 7 8 9 10 6 3S 0.73405 7 3PX 0.00000 0.37552 8 3PY 0.00000 0.00000 0.12886 9 3PZ 0.00000 0.00000 0.00000 0.09556 10 4S -0.16329 0.00000 0.00000 0.00000 0.10163 11 4PX 0.00000 0.06427 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00645 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00340 0.00000 14 5XX -0.00632 0.00000 0.00000 0.00000 0.00161 15 5YY 0.00341 0.00000 0.00000 0.00000 -0.00002 16 5ZZ -0.01183 0.00000 0.00000 0.00000 0.00244 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 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0.00072 13 4PZ 0.00000 0.00000 0.01359 14 5XX 0.00000 0.00000 0.00000 0.00071 15 5YY 0.00000 0.00000 0.00000 0.00014 0.00046 16 5ZZ 0.00000 0.00000 0.00000 -0.00031 -0.00031 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 O 1S 0.00000 0.00000 -0.00105 0.00000 0.00000 21 2S 0.00000 0.00000 0.01716 -0.00020 -0.00018 22 2PX -0.01203 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00194 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00038 -0.00100 -0.00084 25 3S 0.00000 0.00000 0.04072 0.00047 -0.00014 26 3PX -0.03577 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00460 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00026 -0.00207 -0.00217 29 4S 0.00000 0.00000 -0.01931 -0.00049 0.00069 30 4PX -0.02223 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00058 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00560 -0.00023 0.00016 33 5XX 0.00000 0.00000 -0.00023 0.00005 0.00001 34 5YY 0.00000 0.00000 0.00016 0.00001 0.00003 35 5ZZ 0.00000 0.00000 -0.00113 -0.00031 -0.00018 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00023 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00010 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00414 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00225 19 5YZ 0.00000 0.00000 0.00000 0.00275 20 2 O 1S -0.00075 0.00000 0.00000 0.00000 2.08027 21 2S 0.00968 0.00000 0.00000 0.00000 -0.04697 22 2PX 0.00000 0.00000 0.00683 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00596 0.00000 24 2PZ 0.01206 0.00000 0.00000 0.00000 0.00000 25 3S 0.00831 0.00000 0.00000 0.00000 -0.04043 26 3PX 0.00000 0.00000 0.00547 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00473 0.00000 28 3PZ 0.00635 0.00000 0.00000 0.00000 0.00000 29 4S -0.00381 0.00000 0.00000 0.00000 0.00379 30 4PX 0.00000 0.00000 0.00023 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00010 0.00000 32 4PZ -0.00113 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00031 0.00000 0.00000 0.00000 -0.00038 34 5YY -0.00018 0.00000 0.00000 0.00000 -0.00057 35 5ZZ 0.00135 0.00000 0.00000 0.00000 -0.00052 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00078 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00107 0.00000 21 22 23 24 25 21 2S 0.58050 22 2PX 0.00000 1.01127 23 2PY 0.00000 0.00000 0.42331 24 2PZ 0.00000 0.00000 0.00000 0.54109 25 3S 0.47555 0.00000 0.00000 0.00000 0.73405 26 3PX 0.00000 0.30704 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.11713 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.11149 0.00000 29 4S -0.06860 0.00000 0.00000 0.00000 -0.16329 30 4PX 0.00000 0.02489 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00293 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00390 0.00000 33 5XX -0.00682 0.00000 0.00000 0.00000 -0.00632 34 5YY 0.00036 0.00000 0.00000 0.00000 0.00341 35 5ZZ -0.00055 0.00000 0.00000 0.00000 -0.01183 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.37552 27 3PY 0.00000 0.12886 28 3PZ 0.00000 0.00000 0.09556 29 4S 0.00000 0.00000 0.00000 0.10163 30 4PX 0.06427 0.00000 0.00000 0.00000 0.02958 31 4PY 0.00000 0.00645 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00340 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00161 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00002 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.00244 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.00072 32 4PZ 0.00000 0.01359 33 5XX 0.00000 0.00000 0.00071 34 5YY 0.00000 0.00000 0.00014 0.00046 35 5ZZ 0.00000 0.00000 -0.00031 -0.00031 0.00414 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00225 38 5YZ 0.00000 0.00000 0.00275 Gross orbital populations: 1 1 1 O 1S 1.99269 2 2S 0.97846 3 2PX 1.30835 4 2PY 0.60593 5 2PZ 0.81050 6 3S 0.96829 7 3PX 0.62714 8 3PY 0.36214 9 3PZ 0.23495 10 4S -0.05868 11 4PX 0.04895 12 4PY 0.01731 13 4PZ 0.06344 14 5XX -0.01514 15 5YY 0.00085 16 5ZZ 0.02464 17 5XY 0.00000 18 5XZ 0.01557 19 5YZ 0.01462 20 2 O 1S 1.99269 21 2S 0.97846 22 2PX 1.30835 23 2PY 0.60593 24 2PZ 0.81050 25 3S 0.96829 26 3PX 0.62714 27 3PY 0.36214 28 3PZ 0.23495 29 4S -0.05868 30 4PX 0.04895 31 4PY 0.01731 32 4PZ 0.06344 33 5XX -0.01514 34 5YY 0.00085 35 5ZZ 0.02464 36 5XY 0.00000 37 5XZ 0.01557 38 5YZ 0.01462 Condensed to atoms (all electrons): 1 2 1 O 7.690029 0.309971 2 O 0.309971 7.690029 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): = 44.3057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1974 YY= -9.2657 ZZ= -10.7572 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7906 YY= 1.1411 ZZ= -0.3504 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.9969 YYYY= -6.4980 ZZZZ= -30.1400 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.5825 XXZZ= -7.5944 YYZZ= -5.8362 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.786942516376D+01 E-N=-4.100949240746D+02 KE= 1.489557787333D+02 Symmetry AG KE= 6.921222953262D+01 Symmetry B1G KE= 1.878608113918D-34 Symmetry B2G KE= 5.871346057172D+00 Symmetry B3G KE= 2.334769034691D-32 Symmetry AU KE= 4.115232917035D-34 Symmetry B1U KE= 6.477990090962D+01 Symmetry B2U KE= 4.498162782757D+00 Symmetry B3U KE= 4.594139451128D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.327326 29.030955 2 (SGU)--O -19.327078 29.029524 3 (SGG)--O -1.296323 2.883767 4 (SGU)--O -0.814781 3.360426 5 (SGG)--O -0.549054 2.691392 6 (PIU)--O -0.532341 2.249081 7 (PIU)--O -0.525108 2.297070 8 (PIG)--O -0.268196 2.935673 9 (PIG)--V -0.197736 2.854735 10 (SGG)--V 0.079706 0.645790 11 (SGU)--V 0.083221 0.930884 12 (PIU)--V 0.128639 0.493602 13 (PIU)--V 0.135801 0.486124 14 (SGG)--V 0.190428 0.406015 15 (PIG)--V 0.208489 0.538823 16 (PIG)--V 0.208656 0.569663 17 (SGU)--V 0.246765 3.732167 18 (SGU)--V 0.333800 0.676823 19 (SGU)--V 0.983781 2.855659 20 (PIU)--V 1.041069 3.638877 21 (PIU)--V 1.057976 3.600619 22 (SGG)--V 1.073312 2.931763 23 (PIG)--V 1.119083 3.397518 24 (PIG)--V 1.131369 3.347570 25 (SGG)--V 1.147781 2.248824 26 (PIU)--V 1.474363 2.747696 27 (PIU)--V 1.504327 2.745444 28 (DLTG)--V 1.522206 2.617435 29 (DLTG)--V 1.524236 2.617041 30 (SGU)--V 1.587647 2.824503 31 (DLTU)--V 1.908997 3.032973 32 (DLTU)--V 1.911074 3.032355 33 (SGG)--V 2.444061 4.584642 34 (PIG)--V 2.543474 3.767971 35 (PIG)--V 2.573538 3.767822 36 (SGU)--V 2.920961 4.885036 37 (SGG)--V 3.635921 10.364581 38 (SGU)--V 4.031207 10.997454 Total kinetic energy from orbitals= 1.489557787333D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: o2 optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99993 -19.18140 2 O 1 S Val( 2S) 1.80754 -0.99987 3 O 1 S Ryd( 3S) 0.01592 0.60396 4 O 1 S Ryd( 4S) 0.00041 1.07663 5 O 1 S Ryd( 5S) 0.00000 3.63370 6 O 1 px Val( 2p) 1.99055 -0.39119 7 O 1 px Ryd( 3p) 0.00665 0.53689 8 O 1 px Ryd( 4p) 0.00001 0.73283 9 O 1 py Val( 2p) 0.99638 -0.35769 10 O 1 py Ryd( 3p) 0.00000 0.52600 11 O 1 py Ryd( 4p) 0.00003 0.72461 12 O 1 pz Val( 2p) 1.16813 -0.33212 13 O 1 pz Ryd( 4p) 0.00567 0.68657 14 O 1 pz Ryd( 3p) 0.00006 0.66855 15 O 1 dxy Ryd( 3d) 0.00000 1.71560 16 O 1 dxz Ryd( 3d) 0.00278 2.03057 17 O 1 dyz Ryd( 3d) 0.00359 1.99969 18 O 1 dx2y2 Ryd( 3d) 0.00010 1.71728 19 O 1 dz2 Ryd( 3d) 0.00224 2.56638 20 O 2 S Cor( 1S) 1.99993 -19.18140 21 O 2 S Val( 2S) 1.80754 -0.99987 22 O 2 S Ryd( 3S) 0.01592 0.60396 23 O 2 S Ryd( 4S) 0.00041 1.07663 24 O 2 S Ryd( 5S) 0.00000 3.63370 25 O 2 px Val( 2p) 1.99055 -0.39119 26 O 2 px Ryd( 3p) 0.00665 0.53689 27 O 2 px Ryd( 4p) 0.00001 0.73283 28 O 2 py Val( 2p) 0.99638 -0.35769 29 O 2 py Ryd( 3p) 0.00000 0.52600 30 O 2 py Ryd( 4p) 0.00003 0.72461 31 O 2 pz Val( 2p) 1.16813 -0.33212 32 O 2 pz Ryd( 4p) 0.00567 0.68657 33 O 2 pz Ryd( 3p) 0.00006 0.66855 34 O 2 dxy Ryd( 3d) 0.00000 1.71560 35 O 2 dxz Ryd( 3d) 0.00278 2.03057 36 O 2 dyz Ryd( 3d) 0.00359 1.99969 37 O 2 dx2y2 Ryd( 3d) 0.00010 1.71728 38 O 2 dz2 Ryd( 3d) 0.00224 2.56638 WARNING: Population inversion found on atom O 1 Population inversion found on atom O 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99993 5.96260 0.03747 8.00000 O 2 0.00000 1.99993 5.96260 0.03747 8.00000 ======================================================================= * Total * 0.00000 3.99986 11.92519 0.07495 16.00000 Natural Population -------------------------------------------------------- Core 3.99986 ( 99.9964% of 4) Valence 11.92519 ( 99.3766% of 12) Natural Minimal Basis 15.92505 ( 99.5316% of 16) Natural Rydberg Basis 0.07495 ( 0.4684% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.81)2p( 4.16)3S( 0.02)3p( 0.01)3d( 0.01)4p( 0.01) O 2 [core]2S( 1.81)2p( 4.16)3S( 0.02)3p( 0.01)3d( 0.01)4p( 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 15.98528 0.01472 2 2 0 4 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99986 ( 99.996% of 4) Valence Lewis 11.98543 ( 99.879% of 12) ================== ============================ Total Lewis 15.98528 ( 99.908% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01472 ( 0.092% of 16) ================== ============================ Total non-Lewis 0.01472 ( 0.092% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0020 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0020 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 0.0000 0.0000 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 20.14%)p 3.96( 79.65%)d 0.01( 0.22%) 0.0000 -0.4333 0.1164 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8894 -0.0733 -0.0025 0.0000 0.0000 0.0000 0.0041 -0.0462 ( 50.00%) 0.7071* O 2 s( 20.14%)p 3.96( 79.65%)d 0.01( 0.22%) 0.0000 -0.4333 0.1164 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8894 0.0733 0.0025 0.0000 0.0000 0.0000 0.0041 -0.0462 3. (1.99993) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99993) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99853) LP ( 1) O 1 s( 81.13%)p 0.23( 18.87%)d 0.00( 0.01%) 0.0000 0.9003 0.0280 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4343 -0.0035 0.0008 0.0000 0.0000 0.0000 -0.0064 -0.0068 6. (1.99418) LP ( 2) O 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0353 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 0.0000 0.0000 0.0000 7. (1.99853) LP ( 1) O 2 s( 81.13%)p 0.23( 18.87%)d 0.00( 0.01%) 0.0000 0.9003 0.0280 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4343 0.0035 -0.0008 0.0000 0.0000 0.0000 -0.0064 -0.0068 8. (1.99418) LP ( 2) O 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0353 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0239 0.0000 0.0000 0.0000 9. (0.00582) RY*( 1) O 1 s( 0.00%)p 1.00( 71.74%)d 0.39( 28.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0173 0.8464 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5316 0.0000 0.0000 0.0000 10. (0.00149) RY*( 2) O 1 s( 79.04%)p 0.26( 20.88%)d 0.00( 0.08%) 0.0000 0.0301 0.7315 0.5044 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1111 -0.4043 -0.1818 0.0000 0.0000 0.0000 -0.0071 0.0273 11. (0.00005) RY*( 3) O 1 s( 32.53%)p 1.44( 46.89%)d 0.63( 20.57%) 12. (0.00000) RY*( 4) O 1 s( 80.81%)p 0.17( 13.41%)d 0.07( 5.79%) 13. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY*( 8) O 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 17. (0.00000) RY*( 9) O 1 s( 0.17%)p99.99( 99.83%)d 0.02( 0.00%) 18. (0.00000) RY*(10) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(11) O 1 s( 0.00%)p 1.00( 28.34%)d 2.53( 71.66%) 20. (0.00000) RY*(12) O 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 21. (0.00000) RY*(13) O 1 s( 0.20%)p 1.02( 0.20%)d99.99( 99.60%) 22. (0.00000) RY*(14) O 1 s( 6.00%)p 3.38( 20.27%)d12.28( 73.73%) 23. (0.00582) RY*( 1) O 2 s( 0.00%)p 1.00( 71.74%)d 0.39( 28.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0173 0.8464 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5316 0.0000 0.0000 0.0000 24. (0.00149) RY*( 2) O 2 s( 79.04%)p 0.26( 20.88%)d 0.00( 0.08%) 0.0000 0.0301 0.7315 0.5044 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1111 0.4043 0.1818 0.0000 0.0000 0.0000 -0.0071 0.0273 25. (0.00005) RY*( 3) O 2 s( 32.53%)p 1.44( 46.89%)d 0.63( 20.57%) 26. (0.00000) RY*( 4) O 2 s( 80.81%)p 0.17( 13.41%)d 0.07( 5.79%) 27. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 28. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 8) O 2 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 31. (0.00000) RY*( 9) O 2 s( 0.17%)p99.99( 99.83%)d 0.02( 0.00%) 32. (0.00000) RY*(10) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(11) O 2 s( 0.00%)p 1.00( 28.34%)d 2.53( 71.66%) 34. (0.00000) RY*(12) O 2 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 35. (0.00000) RY*(13) O 2 s( 0.20%)p 1.02( 0.20%)d99.99( 99.60%) 36. (0.00000) RY*(14) O 2 s( 6.00%)p 3.38( 20.27%)d12.28( 73.73%) 37. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 38. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 20.14%)p 3.96( 79.65%)d 0.01( 0.22%) ( 50.00%) -0.7071* O 2 s( 20.14%)p 3.96( 79.65%)d 0.01( 0.22%) 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 ======================================================================================== 1. BD ( 1) O 1 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 2) O 1 -- -- 90.0 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 / 24. RY*( 2) O 2 0.69 19.62 0.104 3. CR ( 1) O 1 / 25. RY*( 3) O 2 0.54 20.29 0.093 4. CR ( 1) O 2 / 10. RY*( 2) O 1 0.69 19.62 0.104 4. CR ( 1) O 2 / 11. RY*( 3) O 1 0.54 20.29 0.093 5. LP ( 1) O 1 / 24. RY*( 2) O 2 1.57 1.36 0.041 6. LP ( 2) O 1 / 23. RY*( 1) O 2 4.81 1.31 0.071 6. LP ( 2) O 1 / 33. RY*( 11) O 2 0.80 2.03 0.036 7. LP ( 1) O 2 / 10. RY*( 2) O 1 1.57 1.36 0.041 8. LP ( 2) O 2 / 9. RY*( 1) O 1 4.81 1.31 0.071 8. LP ( 2) O 2 / 19. RY*( 11) O 1 0.80 2.03 0.036 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 -0.53234 2. BD ( 2) O 1 - O 2 2.00000 -1.10830 3. CR ( 1) O 1 1.99993 -19.18152 24(v),25(v) 4. CR ( 1) O 2 1.99993 -19.18152 10(v),11(v) 5. LP ( 1) O 1 1.99853 -0.91967 24(v) 6. LP ( 2) O 1 1.99418 -0.39283 23(v),33(v) 7. LP ( 1) O 2 1.99853 -0.91967 10(v) 8. LP ( 2) O 2 1.99418 -0.39283 9(v),19(v) 9. RY*( 1) O 1 0.00582 0.91285 10. RY*( 2) O 1 0.00149 0.43546 11. RY*( 3) O 1 0.00005 1.10695 12. RY*( 4) O 1 0.00000 1.46401 13. RY*( 5) O 1 0.00000 0.75203 14. RY*( 6) O 1 0.00000 0.52585 15. RY*( 7) O 1 0.00000 0.72480 16. RY*( 8) O 1 0.00000 3.63562 17. RY*( 9) O 1 0.00000 0.40330 18. RY*( 10) O 1 0.00000 1.71560 19. RY*( 11) O 1 0.00000 1.63705 20. RY*( 12) O 1 0.00000 1.99750 21. RY*( 13) O 1 0.00000 1.71262 22. RY*( 14) O 1 0.00000 2.17157 23. RY*( 1) O 2 0.00582 0.91285 24. RY*( 2) O 2 0.00149 0.43546 25. RY*( 3) O 2 0.00005 1.10695 26. RY*( 4) O 2 0.00000 1.46401 27. RY*( 5) O 2 0.00000 0.75203 28. RY*( 6) O 2 0.00000 0.52585 29. RY*( 7) O 2 0.00000 0.72480 30. RY*( 8) O 2 0.00000 3.63562 31. RY*( 9) O 2 0.00000 0.40330 32. RY*( 10) O 2 0.00000 1.71560 33. RY*( 11) O 2 0.00000 1.63705 34. RY*( 12) O 2 0.00000 1.99750 35. RY*( 13) O 2 0.00000 1.71262 36. RY*( 14) O 2 0.00000 2.17157 37. BD*( 1) O 1 - O 2 0.00000 -0.17876 38. BD*( 2) O 1 - O 2 0.00000 0.33096 ------------------------------- Total Lewis 15.98528 ( 99.9080%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01472 ( 0.0920%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31+G(d,p)|O2|MA6516|02-Ma r-2017|0||# opt freq b3lyp/6-31+g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||o2 optimisation||0,1|O,-1.0258241086,-0.201 23839,0.|O,-2.2410390314,-0.20123839,0.||Version=EM64W-G09RevD.01|HF=- 150.2660504|RMSD=6.588e-010|RMSF=7.560e-005|Dipole=0.,0.,0.|Quadrupole =-0.2605391,0.8483504,-0.5878113,0.,0.,0.|PG=D*H [C*(O1.O1)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 11:01:03 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Fre q ---------------------------------------------------------------------- 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=111,11=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: "\\icnas1.cc.ic.ac.uk\ma6516\Chemistry Year 1\1styearlab\MA6516_o2_optf_pop.chk" --------------- o2 optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-1.0258241086,-0.20123839,0. O,0,-2.2410390314,-0.20123839,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2152 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 -1.025824 -0.201238 0.000000 2 8 0 -2.241039 -0.201238 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607607 2 8 0 0.000000 0.000000 -0.607607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7916544 42.7916544 Standard basis: 6-31+G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 64 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 27.8694251638 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= 38 RedAO= T EigKep= 9.70D-04 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ma6516\Chemistry Year 1\1styearlab\MA6516_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) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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) = -150.266050439 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 **** Warning!!: The largest alpha MO coefficient is 0.20154352D+02 **** Warning!!: The smallest alpha delta epsilon is 0.70460533D-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=1139346. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 4.00D-15 1.67D-08 XBig12= 1.52D+01 3.46D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 4.00D-15 1.67D-08 XBig12= 1.78D+01 2.55D+00. 6 vectors produced by pass 2 Test12= 4.00D-15 1.67D-08 XBig12= 3.24D-01 2.27D-01. 6 vectors produced by pass 3 Test12= 4.00D-15 1.67D-08 XBig12= 3.59D-03 3.06D-02. 6 vectors produced by pass 4 Test12= 4.00D-15 1.67D-08 XBig12= 3.97D-05 3.27D-03. 6 vectors produced by pass 5 Test12= 4.00D-15 1.67D-08 XBig12= 6.25D-08 1.04D-04. 3 vectors produced by pass 6 Test12= 4.00D-15 1.67D-08 XBig12= 3.15D-10 9.71D-06. 1 vectors produced by pass 7 Test12= 4.00D-15 1.67D-08 XBig12= 1.69D-13 1.55D-07. InvSVY: IOpt=1 It= 1 EMax= 1.18D-16 Solved reduced A of dimension 40 with 6 vectors. Isotropic polarizability for W= 0.000000 8.41 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) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.32733 -19.32708 -1.29632 -0.81478 -0.54905 Alpha occ. eigenvalues -- -0.53234 -0.52511 -0.26820 Alpha virt. eigenvalues -- -0.19774 0.07971 0.08322 0.12864 0.13580 Alpha virt. eigenvalues -- 0.19043 0.20849 0.20866 0.24676 0.33380 Alpha virt. eigenvalues -- 0.98378 1.04107 1.05798 1.07331 1.11908 Alpha virt. eigenvalues -- 1.13137 1.14778 1.47436 1.50433 1.52221 Alpha virt. eigenvalues -- 1.52424 1.58765 1.90900 1.91107 2.44406 Alpha virt. eigenvalues -- 2.54347 2.57354 2.92096 3.63592 4.03121 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.32733 -19.32708 -1.29632 -0.81478 -0.54905 1 1 O 1S 0.70204 0.70192 -0.15273 -0.16657 -0.05931 2 2S 0.01848 0.01744 0.34941 0.38852 0.12873 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 -0.00125 -0.00083 -0.18297 0.13233 0.46856 6 3S 0.00792 0.01225 0.24512 0.50392 0.22977 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 0.00057 -0.00139 -0.05024 0.02088 0.21170 10 4S -0.00134 -0.01211 -0.00954 -0.22070 0.04318 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00002 0.00344 0.01380 0.08088 0.00729 14 5XX -0.00560 -0.00608 -0.01415 -0.00530 0.00756 15 5YY -0.00562 -0.00613 -0.00566 0.00286 0.01089 16 5ZZ -0.00584 -0.00534 0.02974 -0.01822 -0.02812 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 O 1S 0.70204 -0.70192 -0.15273 0.16657 -0.05931 21 2S 0.01848 -0.01744 0.34941 -0.38852 0.12873 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00125 -0.00083 0.18297 0.13233 -0.46856 25 3S 0.00792 -0.01225 0.24512 -0.50392 0.22977 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ -0.00057 -0.00139 0.05024 0.02088 -0.21170 29 4S -0.00134 0.01211 -0.00954 0.22070 0.04318 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00002 0.00344 -0.01380 0.08088 -0.00729 33 5XX -0.00560 0.00608 -0.01415 0.00530 0.00756 34 5YY -0.00562 0.00613 -0.00566 -0.00286 0.01089 35 5ZZ -0.00584 0.00534 0.02974 0.01822 -0.02812 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--V (SGG)--V Eigenvalues -- -0.53234 -0.52511 -0.26820 -0.19774 0.07971 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.06461 2 2S 0.00000 0.00000 0.00000 0.00000 -0.07114 3 2PX 0.00000 0.46803 0.53533 0.00000 0.00000 4 2PY 0.46006 0.00000 0.00000 0.52463 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09179 6 3S 0.00000 0.00000 0.00000 0.00000 -0.77849 7 3PX 0.00000 0.24617 0.35659 0.00000 0.00000 8 3PY 0.25383 0.00000 0.00000 0.36842 0.00000 9 3PZ 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0.00000 0.00000 -0.00038 34 5YY -0.00018 0.00000 0.00000 0.00000 -0.00057 35 5ZZ 0.00135 0.00000 0.00000 0.00000 -0.00052 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00078 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00107 0.00000 21 22 23 24 25 21 2S 0.58050 22 2PX 0.00000 1.01127 23 2PY 0.00000 0.00000 0.42331 24 2PZ 0.00000 0.00000 0.00000 0.54109 25 3S 0.47555 0.00000 0.00000 0.00000 0.73405 26 3PX 0.00000 0.30704 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.11713 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.11149 0.00000 29 4S -0.06860 0.00000 0.00000 0.00000 -0.16329 30 4PX 0.00000 0.02489 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00293 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00390 0.00000 33 5XX -0.00682 0.00000 0.00000 0.00000 -0.00632 34 5YY 0.00036 0.00000 0.00000 0.00000 0.00341 35 5ZZ -0.00055 0.00000 0.00000 0.00000 -0.01183 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.37552 27 3PY 0.00000 0.12886 28 3PZ 0.00000 0.00000 0.09556 29 4S 0.00000 0.00000 0.00000 0.10163 30 4PX 0.06427 0.00000 0.00000 0.00000 0.02958 31 4PY 0.00000 0.00645 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00340 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00161 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00002 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.00244 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.00072 32 4PZ 0.00000 0.01359 33 5XX 0.00000 0.00000 0.00071 34 5YY 0.00000 0.00000 0.00014 0.00046 35 5ZZ 0.00000 0.00000 -0.00031 -0.00031 0.00414 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00225 38 5YZ 0.00000 0.00000 0.00275 Gross orbital populations: 1 1 1 O 1S 1.99269 2 2S 0.97846 3 2PX 1.30835 4 2PY 0.60593 5 2PZ 0.81050 6 3S 0.96829 7 3PX 0.62714 8 3PY 0.36214 9 3PZ 0.23495 10 4S -0.05868 11 4PX 0.04895 12 4PY 0.01731 13 4PZ 0.06344 14 5XX -0.01514 15 5YY 0.00085 16 5ZZ 0.02464 17 5XY 0.00000 18 5XZ 0.01557 19 5YZ 0.01462 20 2 O 1S 1.99269 21 2S 0.97846 22 2PX 1.30835 23 2PY 0.60593 24 2PZ 0.81050 25 3S 0.96829 26 3PX 0.62714 27 3PY 0.36214 28 3PZ 0.23495 29 4S -0.05868 30 4PX 0.04895 31 4PY 0.01731 32 4PZ 0.06344 33 5XX -0.01514 34 5YY 0.00085 35 5ZZ 0.02464 36 5XY 0.00000 37 5XZ 0.01557 38 5YZ 0.01462 Condensed to atoms (all electrons): 1 2 1 O 7.690029 0.309971 2 O 0.309971 7.690029 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): = 44.3057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1974 YY= -9.2657 ZZ= -10.7572 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7906 YY= 1.1411 ZZ= -0.3504 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.9969 YYYY= -6.4980 ZZZZ= -30.1400 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.5825 XXZZ= -7.5944 YYZZ= -5.8362 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.786942516376D+01 E-N=-4.100949240746D+02 KE= 1.489557787333D+02 Symmetry AG KE= 6.921222953262D+01 Symmetry B1G KE= 1.878608113918D-34 Symmetry B2G KE= 5.871346057172D+00 Symmetry B3G KE= 2.004730592818D-33 Symmetry AU KE= 4.115232917035D-34 Symmetry B1U KE= 6.477990090962D+01 Symmetry B2U KE= 4.498162782757D+00 Symmetry B3U KE= 4.594139451128D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.327326 29.030955 2 (SGU)--O -19.327078 29.029524 3 (SGG)--O -1.296323 2.883767 4 (SGU)--O -0.814781 3.360426 5 (SGG)--O -0.549054 2.691392 6 (PIU)--O -0.532341 2.249081 7 (PIU)--O -0.525108 2.297070 8 (PIG)--O -0.268196 2.935673 9 (PIG)--V -0.197736 2.854735 10 (SGG)--V 0.079706 0.645790 11 (SGU)--V 0.083221 0.930884 12 (PIU)--V 0.128639 0.493602 13 (PIU)--V 0.135801 0.486124 14 (SGG)--V 0.190428 0.406015 15 (PIG)--V 0.208489 0.538823 16 (PIG)--V 0.208656 0.569663 17 (SGU)--V 0.246765 3.732167 18 (SGU)--V 0.333800 0.676823 19 (SGU)--V 0.983781 2.855659 20 (PIU)--V 1.041069 3.638877 21 (PIU)--V 1.057976 3.600619 22 (SGG)--V 1.073312 2.931763 23 (PIG)--V 1.119083 3.397518 24 (PIG)--V 1.131369 3.347570 25 (SGG)--V 1.147781 2.248824 26 (PIU)--V 1.474363 2.747696 27 (PIU)--V 1.504327 2.745444 28 (DLTG)--V 1.522206 2.617435 29 (DLTG)--V 1.524236 2.617041 30 (SGU)--V 1.587647 2.824503 31 (DLTU)--V 1.908997 3.032973 32 (DLTU)--V 1.911074 3.032355 33 (SGG)--V 2.444061 4.584642 34 (PIG)--V 2.543474 3.767971 35 (PIG)--V 2.573538 3.767822 36 (SGU)--V 2.920961 4.885036 37 (SGG)--V 3.635921 10.364581 38 (SGU)--V 4.031207 10.997454 Total kinetic energy from orbitals= 1.489557787333D+02 Exact polarizability: 6.173 0.000 5.525 0.000 0.000 13.520 Approx polarizability: 6.630 0.000 7.367 0.000 0.000 25.946 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: o2 optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99993 -19.18140 2 O 1 S Val( 2S) 1.80754 -0.99987 3 O 1 S Ryd( 3S) 0.01592 0.60396 4 O 1 S Ryd( 4S) 0.00041 1.07663 5 O 1 S Ryd( 5S) 0.00000 3.63370 6 O 1 px Val( 2p) 1.99055 -0.39119 7 O 1 px Ryd( 3p) 0.00665 0.53689 8 O 1 px Ryd( 4p) 0.00001 0.73283 9 O 1 py Val( 2p) 0.99638 -0.35769 10 O 1 py Ryd( 3p) 0.00000 0.52600 11 O 1 py Ryd( 4p) 0.00003 0.72461 12 O 1 pz Val( 2p) 1.16813 -0.33212 13 O 1 pz Ryd( 4p) 0.00567 0.68657 14 O 1 pz Ryd( 3p) 0.00006 0.66855 15 O 1 dxy Ryd( 3d) 0.00000 1.71560 16 O 1 dxz Ryd( 3d) 0.00278 2.03057 17 O 1 dyz Ryd( 3d) 0.00359 1.99969 18 O 1 dx2y2 Ryd( 3d) 0.00010 1.71728 19 O 1 dz2 Ryd( 3d) 0.00224 2.56638 20 O 2 S Cor( 1S) 1.99993 -19.18140 21 O 2 S Val( 2S) 1.80754 -0.99987 22 O 2 S Ryd( 3S) 0.01592 0.60396 23 O 2 S Ryd( 4S) 0.00041 1.07663 24 O 2 S Ryd( 5S) 0.00000 3.63370 25 O 2 px Val( 2p) 1.99055 -0.39119 26 O 2 px Ryd( 3p) 0.00665 0.53689 27 O 2 px Ryd( 4p) 0.00001 0.73283 28 O 2 py Val( 2p) 0.99638 -0.35769 29 O 2 py Ryd( 3p) 0.00000 0.52600 30 O 2 py Ryd( 4p) 0.00003 0.72461 31 O 2 pz Val( 2p) 1.16813 -0.33212 32 O 2 pz Ryd( 4p) 0.00567 0.68657 33 O 2 pz Ryd( 3p) 0.00006 0.66855 34 O 2 dxy Ryd( 3d) 0.00000 1.71560 35 O 2 dxz Ryd( 3d) 0.00278 2.03057 36 O 2 dyz Ryd( 3d) 0.00359 1.99969 37 O 2 dx2y2 Ryd( 3d) 0.00010 1.71728 38 O 2 dz2 Ryd( 3d) 0.00224 2.56638 WARNING: Population inversion found on atom O 1 Population inversion found on atom O 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99993 5.96260 0.03747 8.00000 O 2 0.00000 1.99993 5.96260 0.03747 8.00000 ======================================================================= * Total * 0.00000 3.99986 11.92519 0.07495 16.00000 Natural Population -------------------------------------------------------- Core 3.99986 ( 99.9964% of 4) Valence 11.92519 ( 99.3766% of 12) Natural Minimal Basis 15.92505 ( 99.5316% of 16) Natural Rydberg Basis 0.07495 ( 0.4684% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.81)2p( 4.16)3S( 0.02)3p( 0.01)3d( 0.01)4p( 0.01) O 2 [core]2S( 1.81)2p( 4.16)3S( 0.02)3p( 0.01)3d( 0.01)4p( 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 15.98528 0.01472 2 2 0 4 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99986 ( 99.996% of 4) Valence Lewis 11.98543 ( 99.879% of 12) ================== ============================ Total Lewis 15.98528 ( 99.908% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01472 ( 0.092% of 16) ================== ============================ Total non-Lewis 0.01472 ( 0.092% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0020 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0020 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 0.0000 0.0000 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 20.14%)p 3.96( 79.65%)d 0.01( 0.22%) 0.0000 -0.4333 0.1164 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8894 -0.0733 -0.0025 0.0000 0.0000 0.0000 0.0041 -0.0462 ( 50.00%) 0.7071* O 2 s( 20.14%)p 3.96( 79.65%)d 0.01( 0.22%) 0.0000 -0.4333 0.1164 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8894 0.0733 0.0025 0.0000 0.0000 0.0000 0.0041 -0.0462 3. (1.99993) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99993) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99853) LP ( 1) O 1 s( 81.13%)p 0.23( 18.87%)d 0.00( 0.01%) 0.0000 0.9003 0.0280 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4343 -0.0035 0.0008 0.0000 0.0000 0.0000 -0.0064 -0.0068 6. (1.99418) LP ( 2) O 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0353 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 0.0000 0.0000 0.0000 7. (1.99853) LP ( 1) O 2 s( 81.13%)p 0.23( 18.87%)d 0.00( 0.01%) 0.0000 0.9003 0.0280 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4343 0.0035 -0.0008 0.0000 0.0000 0.0000 -0.0064 -0.0068 8. (1.99418) LP ( 2) O 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0353 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0239 0.0000 0.0000 0.0000 9. (0.00582) RY*( 1) O 1 s( 0.00%)p 1.00( 71.74%)d 0.39( 28.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0173 0.8464 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5316 0.0000 0.0000 0.0000 10. (0.00149) RY*( 2) O 1 s( 79.04%)p 0.26( 20.88%)d 0.00( 0.08%) 0.0000 0.0301 0.7315 0.5044 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1111 -0.4043 -0.1818 0.0000 0.0000 0.0000 -0.0071 0.0273 11. (0.00005) RY*( 3) O 1 s( 32.53%)p 1.44( 46.89%)d 0.63( 20.57%) 12. (0.00000) RY*( 4) O 1 s( 80.81%)p 0.17( 13.41%)d 0.07( 5.79%) 13. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY*( 8) O 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 17. (0.00000) RY*( 9) O 1 s( 0.17%)p99.99( 99.83%)d 0.02( 0.00%) 18. (0.00000) RY*(10) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(11) O 1 s( 0.00%)p 1.00( 28.34%)d 2.53( 71.66%) 20. (0.00000) RY*(12) O 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 21. (0.00000) RY*(13) O 1 s( 0.20%)p 1.02( 0.20%)d99.99( 99.60%) 22. (0.00000) RY*(14) O 1 s( 6.00%)p 3.38( 20.27%)d12.28( 73.73%) 23. (0.00582) RY*( 1) O 2 s( 0.00%)p 1.00( 71.74%)d 0.39( 28.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0173 0.8464 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5316 0.0000 0.0000 0.0000 24. (0.00149) RY*( 2) O 2 s( 79.04%)p 0.26( 20.88%)d 0.00( 0.08%) 0.0000 0.0301 0.7315 0.5044 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1111 0.4043 0.1818 0.0000 0.0000 0.0000 -0.0071 0.0273 25. (0.00005) RY*( 3) O 2 s( 32.53%)p 1.44( 46.89%)d 0.63( 20.57%) 26. (0.00000) RY*( 4) O 2 s( 80.81%)p 0.17( 13.41%)d 0.07( 5.79%) 27. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 28. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 8) O 2 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 31. (0.00000) RY*( 9) O 2 s( 0.17%)p99.99( 99.83%)d 0.02( 0.00%) 32. (0.00000) RY*(10) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(11) O 2 s( 0.00%)p 1.00( 28.34%)d 2.53( 71.66%) 34. (0.00000) RY*(12) O 2 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 35. (0.00000) RY*(13) O 2 s( 0.20%)p 1.02( 0.20%)d99.99( 99.60%) 36. (0.00000) RY*(14) O 2 s( 6.00%)p 3.38( 20.27%)d12.28( 73.73%) 37. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 38. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 20.14%)p 3.96( 79.65%)d 0.01( 0.22%) ( 50.00%) -0.7071* O 2 s( 20.14%)p 3.96( 79.65%)d 0.01( 0.22%) 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 ======================================================================================== 1. BD ( 1) O 1 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 2) O 1 -- -- 90.0 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 / 24. RY*( 2) O 2 0.69 19.62 0.104 3. CR ( 1) O 1 / 25. RY*( 3) O 2 0.54 20.29 0.093 4. CR ( 1) O 2 / 10. RY*( 2) O 1 0.69 19.62 0.104 4. CR ( 1) O 2 / 11. RY*( 3) O 1 0.54 20.29 0.093 5. LP ( 1) O 1 / 24. RY*( 2) O 2 1.57 1.36 0.041 6. LP ( 2) O 1 / 23. RY*( 1) O 2 4.81 1.31 0.071 6. LP ( 2) O 1 / 33. RY*( 11) O 2 0.80 2.03 0.036 7. LP ( 1) O 2 / 10. RY*( 2) O 1 1.57 1.36 0.041 8. LP ( 2) O 2 / 9. RY*( 1) O 1 4.81 1.31 0.071 8. LP ( 2) O 2 / 19. RY*( 11) O 1 0.80 2.03 0.036 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 -0.53234 2. BD ( 2) O 1 - O 2 2.00000 -1.10830 3. CR ( 1) O 1 1.99993 -19.18152 24(v),25(v) 4. CR ( 1) O 2 1.99993 -19.18152 10(v),11(v) 5. LP ( 1) O 1 1.99853 -0.91967 24(v) 6. LP ( 2) O 1 1.99418 -0.39283 23(v),33(v) 7. LP ( 1) O 2 1.99853 -0.91967 10(v) 8. LP ( 2) O 2 1.99418 -0.39283 9(v),19(v) 9. RY*( 1) O 1 0.00582 0.91285 10. RY*( 2) O 1 0.00149 0.43546 11. RY*( 3) O 1 0.00005 1.10695 12. RY*( 4) O 1 0.00000 1.46401 13. RY*( 5) O 1 0.00000 0.75203 14. RY*( 6) O 1 0.00000 0.52585 15. RY*( 7) O 1 0.00000 0.72480 16. RY*( 8) O 1 0.00000 3.63562 17. RY*( 9) O 1 0.00000 0.40330 18. RY*( 10) O 1 0.00000 1.71560 19. RY*( 11) O 1 0.00000 1.63705 20. RY*( 12) O 1 0.00000 1.99750 21. RY*( 13) O 1 0.00000 1.71262 22. RY*( 14) O 1 0.00000 2.17157 23. RY*( 1) O 2 0.00582 0.91285 24. RY*( 2) O 2 0.00149 0.43546 25. RY*( 3) O 2 0.00005 1.10695 26. RY*( 4) O 2 0.00000 1.46401 27. RY*( 5) O 2 0.00000 0.75203 28. RY*( 6) O 2 0.00000 0.52585 29. RY*( 7) O 2 0.00000 0.72480 30. RY*( 8) O 2 0.00000 3.63562 31. RY*( 9) O 2 0.00000 0.40330 32. RY*( 10) O 2 0.00000 1.71560 33. RY*( 11) O 2 0.00000 1.63705 34. RY*( 12) O 2 0.00000 1.99750 35. RY*( 13) O 2 0.00000 1.71262 36. RY*( 14) O 2 0.00000 2.17157 37. BD*( 1) O 1 - O 2 0.00000 -0.17876 38. BD*( 2) O 1 - O 2 0.00000 0.33096 ------------------------------- Total Lewis 15.98528 ( 99.9080%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01472 ( 0.0920%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0028 -0.0021 -0.0020 13.3727 13.7587 1629.4755 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 -- 1629.4755 Red. masses -- 15.9949 Frc consts -- 25.0223 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 42.17507 42.17507 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.05367 Rotational constant (GHZ): 42.791654 Zero-point vibrational energy 9746.4 (Joules/Mol) 2.32945 (Kcal/Mol) Vibrational temperatures: 2344.45 (Kelvin) Zero-point correction= 0.003712 (Hartree/Particle) Thermal correction to Energy= 0.006076 Thermal correction to Enthalpy= 0.007020 Thermal correction to Gibbs Free Energy= -0.015230 Sum of electronic and zero-point Energies= -150.262338 Sum of electronic and thermal Energies= -150.259975 Sum of electronic and thermal Enthalpies= -150.259031 Sum of electronic and thermal Free Energies= -150.281281 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.812 5.015 46.829 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.321 Rotational 0.592 1.987 10.502 Vibrational 2.331 0.047 0.007 Q Log10(Q) Ln(Q) Total Bot 0.101278D+08 7.005515 16.130795 Total V=0 0.516433D+09 8.713014 20.062455 Vib (Bot) 0.196186D-01 -1.707331 -3.931275 Vib (V=0) 0.100038D+01 0.000167 0.000385 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.711169D+07 6.851973 15.777251 Rotational 0.725895D+02 1.860874 4.284820 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000130944 0.000000000 0.000000000 2 8 0.000130944 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130944 RMS 0.000075601 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130944 RMS 0.000130944 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 0.80360 ITU= 0 Eigenvalues --- 0.80360 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29642 -0.00013 0.00000 -0.00016 -0.00016 2.29626 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.000081 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.066855D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2152 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|6-31+G(d,p)|O2|MA6516|02-Ma r-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+ G(d,p) Freq||o2 optimisation||0,1|O,-1.0258241086,-0.20123839,0.|O,-2. 2410390314,-0.20123839,0.||Version=EM64W-G09RevD.01|HF=-150.2660504|RM SD=0.000e+000|RMSF=7.560e-005|ZeroPoint=0.0037122|Thermal=0.0060755|Di pole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.|Polar=13.5202475,0.,5.525214,0.,0.,6.1726066|PG=D*H [C*(O1.O 1)]|NImag=0||0.80359833,0.,0.00005412,0.,0.,0.00005729,-0.80359833,0., 0.,0.80359833,0.,-0.00005412,0.,0.,0.00005412,0.,0.,-0.00005729,0.,0., 0.00005729||0.00013094,0.,0.,-0.00013094,0.,0.|||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 11:01:10 2017.