Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4988. 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 07-Mar-2019 ****************************************** %chk=H:\1styearlab\APuigPuig_O2_Analysis.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------------------------------------ Optimisation analysis of the molecule O2, actual ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0.5808 O 0. 0. -0.5808 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 0.000000 0.000000 0.580800 2 8 0 0.000000 0.000000 -0.580800 --------------------------------------------------------------------- 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: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 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= 30 RedAO= T EigKep= 8.52D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -150.252506028 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (DLTG) (DLTG) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.30150 -19.30118 -1.32347 -0.78126 -0.53845 Alpha occ. eigenvalues -- -0.53621 -0.52660 -0.23159 Alpha virt. eigenvalues -- -0.16002 0.28535 0.67571 0.72301 0.78661 Alpha virt. eigenvalues -- 0.80485 0.84101 0.91660 0.92805 1.31078 Alpha virt. eigenvalues -- 1.51367 1.51556 1.51733 1.54525 1.94958 Alpha virt. eigenvalues -- 1.95150 2.51473 2.59264 2.62288 2.80233 Alpha virt. eigenvalues -- 3.18856 3.53108 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.30150 -19.30118 -1.32347 -0.78126 -0.53845 1 1 O 1S 0.70224 0.70204 -0.15176 -0.16378 -0.06460 2 2S 0.01927 0.01807 0.35196 0.38400 0.11855 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 -0.00131 -0.00116 -0.19823 0.14767 0.46641 6 3S 0.00496 0.01045 0.20864 0.48436 0.30686 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 0.00045 -0.00240 -0.04631 0.03941 0.21376 10 4XX -0.00493 -0.00572 -0.01147 -0.00282 -0.00084 11 4YY -0.00495 -0.00577 -0.00278 0.00554 0.00285 12 4ZZ -0.00539 -0.00429 0.03365 -0.02077 -0.03555 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.70224 -0.70204 -0.15176 0.16378 -0.06460 17 2S 0.01927 -0.01807 0.35196 -0.38400 0.11855 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00131 -0.00116 0.19823 0.14767 -0.46641 21 3S 0.00496 -0.01045 0.20864 -0.48436 0.30686 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00045 -0.00240 0.04631 0.03941 -0.21376 25 4XX -0.00493 0.00572 -0.01147 0.00282 -0.00084 26 4YY -0.00495 0.00577 -0.00278 -0.00554 0.00285 27 4ZZ -0.00539 0.00429 0.03365 0.02077 -0.03555 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--V (SGU)--V Eigenvalues -- -0.53621 -0.52660 -0.23159 -0.16002 0.28535 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09746 2 2S 0.00000 0.00000 0.00000 0.00000 0.26102 3 2PX 0.00000 0.46627 0.53699 0.00000 0.00000 4 2PY 0.45849 0.00000 0.00000 0.52664 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.49206 6 3S 0.00000 0.00000 0.00000 0.00000 1.40948 7 3PX 0.00000 0.25376 0.41008 0.00000 0.00000 8 3PY 0.25959 0.00000 0.00000 0.42795 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.23974 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00583 11 4YY 0.00000 0.00000 0.00000 0.00000 0.01279 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01079 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03424 0.00665 0.00000 0.00000 15 4YZ -0.03907 0.00000 0.00000 0.00633 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.09746 17 2S 0.00000 0.00000 0.00000 0.00000 -0.26102 18 2PX 0.00000 0.46627 -0.53699 0.00000 0.00000 19 2PY 0.45849 0.00000 0.00000 -0.52664 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.49206 21 3S 0.00000 0.00000 0.00000 0.00000 -1.40948 22 3PX 0.00000 0.25376 -0.41008 0.00000 0.00000 23 3PY 0.25959 0.00000 0.00000 -0.42795 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.23974 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00583 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.01279 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.01079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.03424 0.00665 0.00000 0.00000 30 4YZ 0.03907 0.00000 0.00000 0.00633 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.67571 0.72301 0.78661 0.80485 0.84101 1 1 O 1S -0.01841 -0.00983 0.00000 0.00000 0.02165 2 2S -0.91659 -0.25075 0.00000 0.00000 -0.00449 3 2PX 0.00000 0.00000 0.00000 0.64594 0.00000 4 2PY 0.00000 0.00000 0.64972 0.00000 0.00000 5 2PZ -0.09741 -0.56149 0.00000 0.00000 -0.52846 6 3S 1.37521 -0.75503 0.00000 0.00000 0.22496 7 3PX 0.00000 0.00000 0.00000 -0.63335 0.00000 8 3PY 0.00000 0.00000 -0.63098 0.00000 0.00000 9 3PZ -0.04402 1.45839 0.00000 0.00000 0.81974 10 4XX -0.26559 -0.04362 0.00000 0.00000 -0.06083 11 4YY -0.25537 -0.04241 0.00000 0.00000 -0.07819 12 4ZZ -0.35971 -0.38913 0.00000 0.00000 0.13223 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.08280 0.00000 15 4YZ 0.00000 0.00000 -0.08466 0.00000 0.00000 16 2 O 1S -0.01841 0.00983 0.00000 0.00000 0.02165 17 2S -0.91659 0.25075 0.00000 0.00000 -0.00449 18 2PX 0.00000 0.00000 0.00000 0.64594 0.00000 19 2PY 0.00000 0.00000 0.64972 0.00000 0.00000 20 2PZ 0.09741 -0.56149 0.00000 0.00000 0.52846 21 3S 1.37521 0.75503 0.00000 0.00000 0.22496 22 3PX 0.00000 0.00000 0.00000 -0.63335 0.00000 23 3PY 0.00000 0.00000 -0.63098 0.00000 0.00000 24 3PZ 0.04402 1.45839 0.00000 0.00000 -0.81974 25 4XX -0.26559 0.04362 0.00000 0.00000 -0.06083 26 4YY -0.25537 0.04241 0.00000 0.00000 -0.07819 27 4ZZ -0.35971 0.38913 0.00000 0.00000 0.13223 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.08280 0.00000 30 4YZ 0.00000 0.00000 0.08466 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (DLTG)-- Eigenvalues -- 0.91660 0.92805 1.31078 1.51367 1.51556 1 1 O 1S 0.00000 0.00000 -0.06926 0.00000 0.00000 2 2S 0.00000 0.00000 -1.30355 0.00000 0.00000 3 2PX 0.00000 -0.63261 0.00000 0.00000 0.00000 4 2PY -0.64122 0.00000 0.00000 0.19499 0.00000 5 2PZ 0.00000 0.00000 0.19240 0.00000 0.00000 6 3S 0.00000 0.00000 5.40815 0.00000 0.00000 7 3PX 0.00000 1.10196 0.00000 0.00000 0.00000 8 3PY 1.09547 0.00000 0.00000 0.00145 0.00000 9 3PZ 0.00000 0.00000 -2.55598 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.35038 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.33774 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.25326 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.66067 14 4XZ 0.00000 -0.01695 0.00000 0.00000 0.00000 15 4YZ -0.01768 0.00000 0.00000 0.59933 0.00000 16 2 O 1S 0.00000 0.00000 0.06926 0.00000 0.00000 17 2S 0.00000 0.00000 1.30355 0.00000 0.00000 18 2PX 0.00000 0.63261 0.00000 0.00000 0.00000 19 2PY 0.64122 0.00000 0.00000 0.19499 0.00000 20 2PZ 0.00000 0.00000 0.19240 0.00000 0.00000 21 3S 0.00000 0.00000 -5.40815 0.00000 0.00000 22 3PX 0.00000 -1.10196 0.00000 0.00000 0.00000 23 3PY -1.09547 0.00000 0.00000 0.00145 0.00000 24 3PZ 0.00000 0.00000 -2.55598 0.00000 0.00000 25 4XX 0.00000 0.00000 0.35038 0.00000 0.00000 26 4YY 0.00000 0.00000 0.33774 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.25326 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.66067 29 4XZ 0.00000 -0.01695 0.00000 0.00000 0.00000 30 4YZ -0.01768 0.00000 0.00000 -0.59933 0.00000 21 22 23 24 25 (DLTG)-- (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.51733 1.54525 1.94958 1.95150 2.51473 1 1 O 1S 0.00475 0.00000 0.00000 0.00571 -0.08185 2 2S 0.00633 0.00000 0.00000 0.01201 -0.50433 3 2PX 0.00000 0.18903 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.01114 0.00000 0.00000 0.00485 0.44761 6 3S -0.02855 0.00000 0.00000 -0.13706 0.67793 7 3PX 0.00000 0.00066 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.01808 0.00000 0.00000 0.06361 -0.51186 10 4XX -0.55723 0.00000 0.00000 -0.64265 -0.67133 11 4YY 0.58677 0.00000 0.00000 0.68207 -0.65902 12 4ZZ 0.00621 0.00000 0.00000 -0.00193 0.51406 13 4XY 0.00000 0.00000 0.76495 0.00000 0.00000 14 4XZ 0.00000 0.59989 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00475 0.00000 0.00000 -0.00571 -0.08185 17 2S 0.00633 0.00000 0.00000 -0.01201 -0.50433 18 2PX 0.00000 0.18903 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.01114 0.00000 0.00000 0.00485 -0.44761 21 3S -0.02855 0.00000 0.00000 0.13706 0.67793 22 3PX 0.00000 0.00066 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.01808 0.00000 0.00000 0.06361 0.51186 25 4XX -0.55723 0.00000 0.00000 0.64265 -0.67133 26 4YY 0.58677 0.00000 0.00000 -0.68207 -0.65902 27 4ZZ 0.00621 0.00000 0.00000 0.00193 0.51406 28 4XY 0.00000 0.00000 -0.76495 0.00000 0.00000 29 4XZ 0.00000 -0.59989 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59264 2.62288 2.80233 3.18856 3.53108 1 1 O 1S 0.00000 0.00000 -0.01776 -0.27860 -0.35349 2 2S 0.00000 0.00000 -0.26146 0.57996 -0.06649 3 2PX 0.00000 -0.05381 0.00000 0.00000 0.00000 4 2PY -0.05416 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.66393 -0.11385 0.20173 6 3S 0.00000 0.00000 3.48425 1.36896 4.51521 7 3PX 0.00000 -0.54604 0.00000 0.00000 0.00000 8 3PY -0.54539 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.24541 -0.01209 -1.35509 10 4XX 0.00000 0.00000 -0.49281 -0.88141 -1.26769 11 4YY 0.00000 0.00000 -0.48003 -0.87321 -1.25534 12 4ZZ 0.00000 0.00000 1.47192 -0.92996 -1.01069 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.06787 0.00000 0.00000 0.00000 15 4YZ 1.06786 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.01776 -0.27860 0.35349 17 2S 0.00000 0.00000 0.26146 0.57996 0.06649 18 2PX 0.00000 0.05381 0.00000 0.00000 0.00000 19 2PY 0.05416 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.66393 0.11385 0.20173 21 3S 0.00000 0.00000 -3.48425 1.36896 -4.51521 22 3PX 0.00000 0.54604 0.00000 0.00000 0.00000 23 3PY 0.54539 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.24541 0.01209 -1.35509 25 4XX 0.00000 0.00000 0.49281 -0.88141 1.26769 26 4YY 0.00000 0.00000 0.48003 -0.87321 1.25534 27 4ZZ 0.00000 0.00000 -1.47192 -0.92996 1.01069 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.06787 0.00000 0.00000 0.00000 30 4YZ 1.06786 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08006 2 2S -0.19549 0.57218 3 2PX 0.00000 0.00000 1.01153 4 2PY 0.00000 0.00000 0.00000 0.42043 5 2PZ -0.05192 0.08436 0.00000 0.00000 0.55728 6 3S -0.23999 0.59218 0.00000 0.00000 0.34654 7 3PX 0.00000 0.00000 0.67706 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23804 0.00000 9 3PZ -0.02921 0.04828 0.00000 0.00000 0.22941 10 4XX -0.01044 -0.01084 0.00000 0.00000 0.00296 11 4YY -0.01640 0.00257 0.00000 0.00000 0.00542 12 4ZZ -0.01240 -0.00105 0.00000 0.00000 -0.05262 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02480 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03582 0.00000 16 2 O 1S 0.00129 0.00534 0.00000 0.00000 0.04806 17 2S 0.00534 -0.01897 0.00000 0.00000 -0.14237 18 2PX 0.00000 0.00000 -0.14190 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.42043 0.00000 20 2PZ -0.04806 0.14237 0.00000 0.00000 -0.47005 21 3S 0.04799 -0.15256 0.00000 0.00000 0.06050 22 3PX 0.00000 0.00000 -0.20377 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.23804 0.00000 24 3PZ -0.00335 0.01208 0.00000 0.00000 -0.20611 25 4XX 0.00378 -0.00609 0.00000 0.00000 0.00460 26 4YY 0.00344 -0.00552 0.00000 0.00000 0.00212 27 4ZZ -0.01397 0.03115 0.00000 0.00000 -0.04037 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03907 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03582 0.00000 6 7 8 9 10 6 3S 0.74486 7 3PX 0.00000 0.46513 8 3PY 0.00000 0.00000 0.13478 9 3PZ 0.15000 0.00000 0.00000 0.09880 10 4XX -0.00820 0.00000 0.00000 0.00050 0.00039 11 4YY 0.00579 0.00000 0.00000 0.00194 0.00014 12 4ZZ -0.02804 0.00000 0.00000 -0.01994 -0.00049 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01193 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02028 0.00000 0.00000 16 2 O 1S 0.04799 0.00000 0.00000 0.00335 0.00378 17 2S -0.15256 0.00000 0.00000 -0.01208 -0.00609 18 2PX 0.00000 -0.20377 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.23804 0.00000 0.00000 20 2PZ -0.06050 0.00000 0.00000 -0.20611 -0.00460 21 3S -0.19399 0.00000 0.00000 0.07374 -0.00250 22 3PX 0.00000 -0.20755 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.13478 0.00000 0.00000 24 3PZ -0.07374 0.00000 0.00000 -0.09256 -0.00089 25 4XX -0.00250 0.00000 0.00000 0.00089 0.00023 26 4YY -0.00471 0.00000 0.00000 0.00101 0.00007 27 4ZZ 0.01237 0.00000 0.00000 -0.01671 -0.00083 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02283 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02028 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00021 12 4ZZ -0.00052 0.00575 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00243 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00305 16 2 O 1S 0.00344 -0.01397 0.00000 0.00000 0.00000 17 2S -0.00552 0.03115 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03907 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03582 20 2PZ -0.00212 0.04037 0.00000 0.00000 0.00000 21 3S -0.00471 0.01237 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.02283 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.02028 24 3PZ -0.00101 0.01671 0.00000 0.00000 0.00000 25 4XX 0.00007 -0.00083 0.00000 0.00000 0.00000 26 4YY -0.00005 -0.00016 0.00000 0.00000 0.00000 27 4ZZ -0.00016 0.00395 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00226 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00305 16 17 18 19 20 16 2 O 1S 2.08006 17 2S -0.19549 0.57218 18 2PX 0.00000 0.00000 1.01153 19 2PY 0.00000 0.00000 0.00000 0.42043 20 2PZ 0.05192 -0.08436 0.00000 0.00000 0.55728 21 3S -0.23999 0.59218 0.00000 0.00000 -0.34654 22 3PX 0.00000 0.00000 0.67706 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.23804 0.00000 24 3PZ 0.02921 -0.04828 0.00000 0.00000 0.22941 25 4XX -0.01044 -0.01084 0.00000 0.00000 -0.00296 26 4YY -0.01640 0.00257 0.00000 0.00000 -0.00542 27 4ZZ -0.01240 -0.00105 0.00000 0.00000 0.05262 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02480 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03582 0.00000 21 22 23 24 25 21 3S 0.74486 22 3PX 0.00000 0.46513 23 3PY 0.00000 0.00000 0.13478 24 3PZ -0.15000 0.00000 0.00000 0.09880 25 4XX -0.00820 0.00000 0.00000 -0.00050 0.00039 26 4YY 0.00579 0.00000 0.00000 -0.00194 0.00014 27 4ZZ -0.02804 0.00000 0.00000 0.01994 -0.00049 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01193 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02028 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00021 27 4ZZ -0.00052 0.00575 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00243 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00305 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08006 2 2S -0.04568 0.57218 3 2PX 0.00000 0.00000 1.01153 4 2PY 0.00000 0.00000 0.00000 0.42043 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.55728 6 3S -0.04015 0.45221 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.33956 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11938 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11505 10 4XX -0.00035 -0.00593 0.00000 0.00000 0.00000 11 4YY -0.00055 0.00141 0.00000 0.00000 0.00000 12 4ZZ -0.00042 -0.00058 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00003 0.00000 0.00000 -0.00070 17 2S 0.00003 -0.00199 0.00000 0.00000 0.02316 18 2PX 0.00000 0.00000 -0.00752 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.02228 0.00000 20 2PZ -0.00070 0.02316 0.00000 0.00000 0.10598 21 3S 0.00228 -0.04237 0.00000 0.00000 -0.01211 22 3PX 0.00000 0.00000 -0.03577 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04179 0.00000 24 3PZ -0.00035 0.00596 0.00000 0.00000 0.03965 25 4XX 0.00000 -0.00040 0.00000 0.00000 -0.00040 26 4YY 0.00000 -0.00036 0.00000 0.00000 -0.00018 27 4ZZ -0.00107 0.01227 0.00000 0.00000 0.01581 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00809 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00742 0.00000 6 7 8 9 10 6 3S 0.74486 7 3PX 0.00000 0.46513 8 3PY 0.00000 0.00000 0.13478 9 3PZ 0.00000 0.00000 0.00000 0.09880 10 4XX -0.00574 0.00000 0.00000 0.00000 0.00039 11 4YY 0.00404 0.00000 0.00000 0.00000 0.00005 12 4ZZ -0.01960 0.00000 0.00000 0.00000 -0.00016 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00228 0.00000 0.00000 -0.00035 0.00000 17 2S -0.04237 0.00000 0.00000 0.00596 -0.00040 18 2PX 0.00000 -0.03577 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04179 0.00000 0.00000 20 2PZ -0.01211 0.00000 0.00000 0.03965 -0.00040 21 3S -0.10122 0.00000 0.00000 -0.04389 -0.00066 22 3PX 0.00000 -0.10829 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07032 0.00000 0.00000 24 3PZ -0.04389 0.00000 0.00000 0.01454 -0.00040 25 4XX -0.00066 0.00000 0.00000 -0.00040 0.00003 26 4YY -0.00125 0.00000 0.00000 -0.00045 0.00000 27 4ZZ 0.00542 0.00000 0.00000 0.00739 -0.00019 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00602 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00534 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00021 12 4ZZ -0.00017 0.00575 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00243 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00305 16 2 O 1S 0.00000 -0.00107 0.00000 0.00000 0.00000 17 2S -0.00036 0.01227 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00809 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00742 20 2PZ -0.00018 0.01581 0.00000 0.00000 0.00000 21 3S -0.00125 0.00542 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00602 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00534 24 3PZ -0.00045 0.00739 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00019 0.00000 0.00000 0.00000 26 4YY -0.00001 -0.00004 0.00000 0.00000 0.00000 27 4ZZ -0.00004 0.00195 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00094 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00127 16 17 18 19 20 16 2 O 1S 2.08006 17 2S -0.04568 0.57218 18 2PX 0.00000 0.00000 1.01153 19 2PY 0.00000 0.00000 0.00000 0.42043 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.55728 21 3S -0.04015 0.45221 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.33956 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11938 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11505 25 4XX -0.00035 -0.00593 0.00000 0.00000 0.00000 26 4YY -0.00055 0.00141 0.00000 0.00000 0.00000 27 4ZZ -0.00042 -0.00058 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.74486 22 3PX 0.00000 0.46513 23 3PY 0.00000 0.00000 0.13478 24 3PZ 0.00000 0.00000 0.00000 0.09880 25 4XX -0.00574 0.00000 0.00000 0.00000 0.00039 26 4YY 0.00404 0.00000 0.00000 0.00000 0.00005 27 4ZZ -0.01960 0.00000 0.00000 0.00000 -0.00016 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00021 27 4ZZ -0.00017 0.00575 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00243 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00305 Gross orbital populations: 1 1 1 O 1S 1.99310 2 2S 0.96992 3 2PX 1.31588 4 2PY 0.61130 5 2PZ 0.84353 6 3S 0.94183 7 3PX 0.66664 8 3PY 0.37162 9 3PZ 0.23629 10 4XX -0.01375 11 4YY 0.00271 12 4ZZ 0.02635 13 4XY 0.00000 14 4XZ 0.01748 15 4YZ 0.01708 16 2 O 1S 1.99310 17 2S 0.96992 18 2PX 1.31588 19 2PY 0.61130 20 2PZ 0.84353 21 3S 0.94183 22 3PX 0.66664 23 3PY 0.37162 24 3PZ 0.23629 25 4XX -0.01375 26 4YY 0.00271 27 4ZZ 0.02635 28 4XY 0.00000 29 4XZ 0.01748 30 4YZ 0.01708 Condensed to atoms (all electrons): 1 2 1 O 7.921653 0.078347 2 O 0.078347 7.921653 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): = 41.5035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6266 YY= -8.8813 ZZ= -10.3915 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6601 YY= 1.0852 ZZ= -0.4250 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.1864 YYYY= -5.5330 ZZZZ= -26.1521 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1199 XXZZ= -6.2791 YYZZ= -5.0193 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.915576906832D+01 E-N=-4.130700365678D+02 KE= 1.492287990954D+02 Symmetry AG KE= 6.941629084500D+01 Symmetry B1G KE= 2.312942190059D-34 Symmetry B2G KE= 5.979408616687D+00 Symmetry B3G KE=-5.343824282543D-34 Symmetry AU KE= 5.265036939663D-34 Symmetry B1U KE= 6.469601448520D+01 Symmetry B2U KE= 4.521022518239D+00 Symmetry B3U KE= 4.616062630269D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.301503 29.038412 2 (SGU)--O -19.301176 29.033818 3 (SGG)--O -1.323471 2.935997 4 (SGU)--O -0.781256 3.314189 5 (SGG)--O -0.538454 2.733736 6 (PIU)--O -0.536213 2.260511 7 (PIU)--O -0.526604 2.308031 8 (PIG)--O -0.231590 2.989704 9 (PIG)--V -0.160015 2.917016 10 (SGU)--V 0.285345 3.780243 11 (SGG)--V 0.675707 1.838637 12 (SGU)--V 0.723011 3.061458 13 (PIU)--V 0.786607 3.292460 14 (PIU)--V 0.804846 3.256056 15 (SGG)--V 0.841014 2.578067 16 (PIG)--V 0.916603 3.265477 17 (PIG)--V 0.928049 3.193131 18 (SGU)--V 1.310780 2.479281 19 (PIU)--V 1.513670 2.924222 20 (DLTG)--V 1.515562 2.604116 21 (DLTG)--V 1.517329 2.604843 22 (PIU)--V 1.545252 2.913107 23 (DLTU)--V 1.949577 3.062606 24 (DLTU)--V 1.951499 3.063492 25 (SGG)--V 2.514730 4.412826 26 (PIG)--V 2.592637 3.813973 27 (PIG)--V 2.622884 3.813631 28 (SGU)--V 2.802333 5.208519 29 (SGG)--V 3.188562 9.276919 30 (SGU)--V 3.531085 9.822361 Total kinetic energy from orbitals= 1.492287990954D+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: Optimisation analysis of the molecule O2, actual Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99992 -19.14131 2 O 1 S Val( 2S) 1.77530 -0.96624 3 O 1 S Ryd( 3S) 0.01514 0.96835 4 O 1 S Ryd( 4S) 0.00000 3.23673 5 O 1 px Val( 2p) 1.99039 -0.37211 6 O 1 px Ryd( 3p) 0.00638 0.86992 7 O 1 py Val( 2p) 0.99584 -0.33898 8 O 1 py Ryd( 3p) 0.00001 0.85409 9 O 1 pz Val( 2p) 1.20203 -0.30608 10 O 1 pz Ryd( 3p) 0.00539 0.89753 11 O 1 dxy Ryd( 3d) 0.00000 1.73257 12 O 1 dxz Ryd( 3d) 0.00323 2.07360 13 O 1 dyz Ryd( 3d) 0.00415 2.04154 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73431 15 O 1 dz2 Ryd( 3d) 0.00211 2.62447 16 O 2 S Cor( 1S) 1.99992 -19.14131 17 O 2 S Val( 2S) 1.77530 -0.96624 18 O 2 S Ryd( 3S) 0.01514 0.96835 19 O 2 S Ryd( 4S) 0.00000 3.23673 20 O 2 px Val( 2p) 1.99039 -0.37211 21 O 2 px Ryd( 3p) 0.00638 0.86992 22 O 2 py Val( 2p) 0.99584 -0.33898 23 O 2 py Ryd( 3p) 0.00001 0.85409 24 O 2 pz Val( 2p) 1.20203 -0.30608 25 O 2 pz Ryd( 3p) 0.00539 0.89753 26 O 2 dxy Ryd( 3d) 0.00000 1.73257 27 O 2 dxz Ryd( 3d) 0.00323 2.07360 28 O 2 dyz Ryd( 3d) 0.00415 2.04154 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73431 30 O 2 dz2 Ryd( 3d) 0.00211 2.62447 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99992 5.96356 0.03652 8.00000 O 2 0.00000 1.99992 5.96356 0.03652 8.00000 ======================================================================= * Total * 0.00000 3.99983 11.92712 0.07304 16.00000 Natural Population -------------------------------------------------------- Core 3.99983 ( 99.9958% of 4) Valence 11.92712 ( 99.3927% of 12) Natural Minimal Basis 15.92696 ( 99.5435% of 16) Natural Rydberg Basis 0.07304 ( 0.4565% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.78)2p( 4.19)3S( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.78)2p( 4.19)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.98538 0.01462 2 2 0 4 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99983 ( 99.996% of 4) Valence Lewis 11.98555 ( 99.880% of 12) ================== ============================ Total Lewis 15.98538 ( 99.909% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01462 ( 0.091% of 16) ================== ============================ Total non-Lewis 0.01462 ( 0.091% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 23.28%)p 3.29( 76.53%)d 0.01( 0.20%) 0.0000 -0.4690 0.1130 0.0002 0.0000 0.0000 0.0000 0.0000 0.8720 -0.0699 0.0000 0.0000 0.0000 0.0046 -0.0441 ( 50.00%) 0.7071* O 2 s( 23.28%)p 3.29( 76.53%)d 0.01( 0.20%) 0.0000 -0.4690 0.1130 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8720 0.0699 0.0000 0.0000 0.0000 0.0046 -0.0441 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0644 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0644 0.0000 0.0000 3. (1.99992) 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 4. (1.99992) 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 5. (1.99899) LP ( 1) O 1 s( 77.89%)p 0.28( 22.09%)d 0.00( 0.01%) -0.0001 0.8821 0.0300 0.0001 0.0000 0.0000 0.0000 0.0000 0.4700 -0.0015 0.0000 0.0000 0.0000 -0.0065 -0.0087 6. (1.99379) 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 0.9991 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0252 0.0000 0.0000 0.0000 7. (1.99899) LP ( 1) O 2 s( 77.89%)p 0.28( 22.09%)d 0.00( 0.01%) -0.0001 0.8821 0.0300 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4700 0.0015 0.0000 0.0000 0.0000 -0.0065 -0.0087 8. (1.99379) 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 0.9991 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0252 0.0000 0.0000 0.0000 9. (0.00621) RY*( 1) O 1 s( 0.00%)p 1.00( 68.37%)d 0.46( 31.63%) 0.0000 0.0000 0.0000 0.0000 -0.0129 0.8268 0.0000 0.0000 0.0000 0.0000 0.0000 0.5624 0.0000 0.0000 0.0000 10. (0.00108) RY*( 2) O 1 s( 52.55%)p 0.90( 47.43%)d 0.00( 0.03%) 0.0000 0.0414 0.7229 -0.0332 0.0000 0.0000 0.0000 0.0000 -0.1264 -0.6770 0.0000 0.0000 0.0000 -0.0071 -0.0144 11. (0.00002) RY*( 3) O 1 s( 22.39%)p 0.98( 21.94%)d 2.49( 55.67%) 12. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) O 1 s( 28.14%)p 1.13( 31.93%)d 1.42( 39.92%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 31.69%)d 2.16( 68.31%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 17. (0.00000) RY*( 9) O 1 s( 0.21%)p 0.02( 0.00%)d99.99( 99.78%) 18. (0.00000) RY*(10) O 1 s( 95.54%)p 0.00( 0.07%)d 0.05( 4.39%) 19. (0.00621) RY*( 1) O 2 s( 0.00%)p 1.00( 68.37%)d 0.46( 31.63%) 0.0000 0.0000 0.0000 0.0000 -0.0129 0.8268 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5624 0.0000 0.0000 0.0000 20. (0.00108) RY*( 2) O 2 s( 52.55%)p 0.90( 47.43%)d 0.00( 0.03%) 0.0000 0.0414 0.7229 -0.0332 0.0000 0.0000 0.0000 0.0000 0.1264 0.6770 0.0000 0.0000 0.0000 -0.0071 -0.0144 21. (0.00002) RY*( 3) O 2 s( 22.39%)p 0.98( 21.94%)d 2.49( 55.67%) 22. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) O 2 s( 28.14%)p 1.13( 31.93%)d 1.42( 39.92%) 24. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 31.69%)d 2.16( 68.31%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 27. (0.00000) RY*( 9) O 2 s( 0.21%)p 0.02( 0.00%)d99.99( 99.78%) 28. (0.00000) RY*(10) O 2 s( 95.54%)p 0.00( 0.07%)d 0.05( 4.39%) 29. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 23.28%)p 3.29( 76.53%)d 0.01( 0.20%) ( 50.00%) -0.7071* O 2 s( 23.28%)p 3.29( 76.53%)d 0.01( 0.20%) 30. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) O 1 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 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 / 20. RY*( 2) O 2 1.27 20.16 0.143 4. CR ( 1) O 2 / 10. RY*( 2) O 1 1.27 20.16 0.143 5. LP ( 1) O 1 / 20. RY*( 2) O 2 1.70 1.90 0.051 6. LP ( 2) O 1 / 19. RY*( 1) O 2 6.25 1.59 0.089 6. LP ( 2) O 1 / 25. RY*( 7) O 2 0.55 2.10 0.030 7. LP ( 1) O 2 / 10. RY*( 2) O 1 1.70 1.90 0.051 8. LP ( 2) O 2 / 9. RY*( 1) O 1 6.25 1.59 0.089 8. LP ( 2) O 2 / 15. RY*( 7) O 1 0.55 2.10 0.030 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2) 1. BD ( 1) O 1 - O 2 2.00000 -1.19369 2. BD ( 2) O 1 - O 2 2.00000 -0.53621 3. CR ( 1) O 1 1.99992 -19.14148 20(v) 4. CR ( 1) O 2 1.99992 -19.14148 10(v) 5. LP ( 1) O 1 1.99899 -0.88245 20(v) 6. LP ( 2) O 1 1.99379 -0.37413 19(v),25(v) 7. LP ( 1) O 2 1.99899 -0.88245 10(v) 8. LP ( 2) O 2 1.99379 -0.37413 9(v),15(v) 9. RY*( 1) O 1 0.00621 1.21508 10. RY*( 2) O 1 0.00108 1.02241 11. RY*( 3) O 1 0.00002 1.91119 12. RY*( 4) O 1 0.00000 0.85379 13. RY*( 5) O 1 0.00000 1.56335 14. RY*( 6) O 1 0.00000 1.73257 15. RY*( 7) O 1 0.00000 1.73047 16. RY*( 8) O 1 0.00000 2.03884 17. RY*( 9) O 1 0.00000 1.77023 18. RY*( 10) O 1 0.00000 3.16400 19. RY*( 1) O 2 0.00621 1.21508 20. RY*( 2) O 2 0.00108 1.02241 21. RY*( 3) O 2 0.00002 1.91119 22. RY*( 4) O 2 0.00000 0.85379 23. RY*( 5) O 2 0.00000 1.56335 24. RY*( 6) O 2 0.00000 1.73257 25. RY*( 7) O 2 0.00000 1.73047 26. RY*( 8) O 2 0.00000 2.03884 27. RY*( 9) O 2 0.00000 1.77023 28. RY*( 10) O 2 0.00000 3.16400 29. BD*( 1) O 1 - O 2 0.00000 0.47473 30. BD*( 2) O 1 - O 2 0.00000 -0.13575 ------------------------------- Total Lewis 15.98538 ( 99.9086%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01462 ( 0.0914%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.102281192 2 8 0.000000000 0.000000000 -0.102281192 ------------------------------------------------------------------- Cartesian Forces: Max 0.102281192 RMS 0.059052074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102281192 RMS 0.102281192 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=-8.20039926D-03 EMin= 1.26752312D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05669232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.45D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19511 0.10228 0.00000 0.08018 0.08018 2.27528 Item Value Threshold Converged? Maximum Force 0.102281 0.000450 NO RMS Force 0.102281 0.000300 NO Maximum Displacement 0.040088 0.001800 NO RMS Displacement 0.056692 0.001200 NO Predicted change in Energy=-4.126556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.602013 2 8 0 0.000000 0.000000 -0.602013 --------------------------------------------------------------------- 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 0.602013 2 8 0 0.000000 0.000000 -0.602013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.5906106 43.5906106 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 28.1283947754 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 9.82D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\1styearlab\APuigPuig_O2_Analysis.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (?B) (SGG) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -150.257211319 A.U. after 9 cycles NFock= 9 Conv=0.81D-10 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.019198575 2 8 0.000000000 0.000000000 -0.019198575 ------------------------------------------------------------------- Cartesian Forces: Max 0.019198575 RMS 0.011084303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019198575 RMS 0.019198575 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= -4.71D-03 DEPred=-4.13D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-02 DXNew= 5.0454D-01 2.4053D-01 Trust test= 1.14D+00 RLast= 8.02D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.03627 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.03627 RFO step: Lambda= 0.00000000D+00 EMin= 1.03626528D+00 Quartic linear search produced a step of 0.28275. Iteration 1 RMS(Cart)= 0.01602962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.94D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27528 0.01920 0.02267 0.00000 0.02267 2.29795 Item Value Threshold Converged? Maximum Force 0.019199 0.000450 NO RMS Force 0.019199 0.000300 NO Maximum Displacement 0.011335 0.001800 NO RMS Displacement 0.016030 0.001200 NO Predicted change in Energy=-1.689514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.608011 2 8 0 0.000000 0.000000 -0.608011 --------------------------------------------------------------------- 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 0.608011 2 8 0 0.000000 0.000000 -0.608011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7348092 42.7348092 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 27.8509079132 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.02D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\1styearlab\APuigPuig_O2_Analysis.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (?B) (SGG) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -150.257424341 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000129944 2 8 0.000000000 0.000000000 0.000129944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129944 RMS 0.000075023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000129944 RMS 0.000129944 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= -2.13D-04 DEPred=-1.69D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8008D-02 Trust test= 1.26D+00 RLast= 2.27D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.85263 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.85263 RFO step: Lambda= 0.00000000D+00 EMin= 8.52629758D-01 Quartic linear search produced a step of -0.00702. Iteration 1 RMS(Cart)= 0.00011250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.87D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29795 -0.00013 -0.00016 0.00000 -0.00016 2.29779 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-9.882888D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.216 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.608011 2 8 0 0.000000 0.000000 -0.608011 --------------------------------------------------------------------- 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 0.608011 2 8 0 0.000000 0.000000 -0.608011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7348092 42.7348092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.30736 -19.30712 -1.27663 -0.79821 -0.53151 Alpha occ. eigenvalues -- -0.51526 -0.50754 -0.25018 Alpha virt. eigenvalues -- -0.17928 0.21200 0.67695 0.71502 0.79235 Alpha virt. eigenvalues -- 0.80967 0.86025 0.91525 0.92699 1.28455 Alpha virt. eigenvalues -- 1.48357 1.51443 1.53779 1.53954 1.92367 Alpha virt. eigenvalues -- 1.92557 2.41003 2.53678 2.56701 2.80550 Alpha virt. eigenvalues -- 3.17183 3.50545 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.30736 -19.30712 -1.27663 -0.79821 -0.53151 1 1 O 1S 0.70224 0.70209 -0.15141 -0.16567 -0.06252 2 2S 0.01911 0.01801 0.35372 0.38985 0.11634 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00121 -0.00083 -0.18279 0.13211 0.46815 6 3S 0.00494 0.00927 0.22370 0.47790 0.29209 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00039 -0.00177 -0.04683 0.03322 0.22154 10 4XX -0.00494 -0.00559 -0.01054 -0.00343 -0.00105 11 4YY -0.00497 -0.00564 -0.00187 0.00488 0.00232 12 4ZZ -0.00526 -0.00461 0.03300 -0.01814 -0.03580 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.70224 -0.70209 -0.15141 0.16567 -0.06252 17 2S 0.01911 -0.01801 0.35372 -0.38985 0.11634 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00121 -0.00083 0.18279 0.13211 -0.46815 21 3S 0.00494 -0.00927 0.22370 -0.47790 0.29209 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00039 -0.00177 0.04683 0.03322 -0.22154 25 4XX -0.00494 0.00559 -0.01054 0.00343 -0.00105 26 4YY -0.00497 0.00564 -0.00187 -0.00488 0.00232 27 4ZZ -0.00526 0.00461 0.03300 0.01814 -0.03580 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--V (SGU)--V Eigenvalues -- -0.51526 -0.50754 -0.25018 -0.17928 0.21200 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09073 2 2S 0.00000 0.00000 0.00000 0.00000 0.24207 3 2PX 0.00000 0.46560 0.53478 0.00000 0.00000 4 2PY 0.45753 0.00000 0.00000 0.52469 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.52285 6 3S 0.00000 0.00000 0.00000 0.00000 1.05160 7 3PX 0.00000 0.26213 0.39374 0.00000 0.00000 8 3PY 0.26841 0.00000 0.00000 0.41063 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00513 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00605 11 4YY 0.00000 0.00000 0.00000 0.00000 0.01217 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00305 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03170 0.00626 0.00000 0.00000 15 4YZ -0.03627 0.00000 0.00000 0.00610 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.09073 17 2S 0.00000 0.00000 0.00000 0.00000 -0.24207 18 2PX 0.00000 0.46560 -0.53478 0.00000 0.00000 19 2PY 0.45753 0.00000 0.00000 -0.52469 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.52285 21 3S 0.00000 0.00000 0.00000 0.00000 -1.05160 22 3PX 0.00000 0.26213 -0.39374 0.00000 0.00000 23 3PY 0.26841 0.00000 0.00000 -0.41063 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00513 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00605 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.01217 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00305 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.03170 0.00626 0.00000 0.00000 30 4YZ 0.03627 0.00000 0.00000 0.00610 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.67695 0.71502 0.79235 0.80967 0.86025 1 1 O 1S -0.01694 0.00045 0.00000 0.00000 0.02152 2 2S -0.91893 -0.27180 0.00000 0.00000 0.03142 3 2PX 0.00000 0.00000 0.00000 0.65629 0.00000 4 2PY 0.00000 0.00000 0.66070 0.00000 0.00000 5 2PZ -0.10436 -0.54166 0.00000 0.00000 -0.54001 6 3S 1.39580 -0.61495 0.00000 0.00000 0.15223 7 3PX 0.00000 0.00000 0.00000 -0.63553 0.00000 8 3PY 0.00000 0.00000 -0.63286 0.00000 0.00000 9 3PZ 0.00726 1.43947 0.00000 0.00000 0.79534 10 4XX -0.26693 -0.05131 0.00000 0.00000 -0.05369 11 4YY -0.25809 -0.05108 0.00000 0.00000 -0.07083 12 4ZZ -0.35892 -0.36713 0.00000 0.00000 0.16605 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.06971 0.00000 15 4YZ 0.00000 0.00000 -0.07122 0.00000 0.00000 16 2 O 1S -0.01694 -0.00045 0.00000 0.00000 0.02152 17 2S -0.91893 0.27180 0.00000 0.00000 0.03142 18 2PX 0.00000 0.00000 0.00000 0.65629 0.00000 19 2PY 0.00000 0.00000 0.66070 0.00000 0.00000 20 2PZ 0.10436 -0.54166 0.00000 0.00000 0.54001 21 3S 1.39580 0.61495 0.00000 0.00000 0.15223 22 3PX 0.00000 0.00000 0.00000 -0.63553 0.00000 23 3PY 0.00000 0.00000 -0.63286 0.00000 0.00000 24 3PZ -0.00726 1.43947 0.00000 0.00000 -0.79534 25 4XX -0.26693 0.05131 0.00000 0.00000 -0.05369 26 4YY -0.25809 0.05108 0.00000 0.00000 -0.07083 27 4ZZ -0.35892 0.36713 0.00000 0.00000 0.16605 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.06971 0.00000 30 4YZ 0.00000 0.00000 0.07122 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.91525 0.92699 1.28455 1.48357 1.51443 1 1 O 1S 0.00000 0.00000 -0.07072 0.00000 0.00000 2 2S 0.00000 0.00000 -1.26643 0.00000 0.00000 3 2PX 0.00000 -0.63281 0.00000 0.00000 0.15166 4 2PY -0.64120 0.00000 0.00000 0.15695 0.00000 5 2PZ 0.00000 0.00000 0.20099 0.00000 0.00000 6 3S 0.00000 0.00000 4.83733 0.00000 0.00000 7 3PX 0.00000 1.06465 0.00000 0.00000 0.02136 8 3PY 1.05853 0.00000 0.00000 0.02246 0.00000 9 3PZ 0.00000 0.00000 -2.33033 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.33825 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.32459 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.27844 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00021 0.00000 0.00000 0.60548 15 4YZ -0.00040 0.00000 0.00000 0.60505 0.00000 16 2 O 1S 0.00000 0.00000 0.07072 0.00000 0.00000 17 2S 0.00000 0.00000 1.26643 0.00000 0.00000 18 2PX 0.00000 0.63281 0.00000 0.00000 0.15166 19 2PY 0.64120 0.00000 0.00000 0.15695 0.00000 20 2PZ 0.00000 0.00000 0.20099 0.00000 0.00000 21 3S 0.00000 0.00000 -4.83733 0.00000 0.00000 22 3PX 0.00000 -1.06465 0.00000 0.00000 0.02136 23 3PY -1.05853 0.00000 0.00000 0.02246 0.00000 24 3PZ 0.00000 0.00000 -2.33033 0.00000 0.00000 25 4XX 0.00000 0.00000 0.33825 0.00000 0.00000 26 4YY 0.00000 0.00000 0.32459 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.27844 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00021 0.00000 0.00000 -0.60548 30 4YZ -0.00040 0.00000 0.00000 -0.60505 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.53779 1.53954 1.92367 1.92557 2.41003 1 1 O 1S 0.00000 0.00453 0.00000 0.00573 0.04916 2 2S 0.00000 0.00620 0.00000 0.01371 0.48360 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.01190 0.00000 0.00310 -0.45078 6 3S 0.00000 -0.02807 0.00000 -0.12795 -0.54692 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01711 0.00000 0.06063 0.45622 10 4XX 0.00000 -0.56337 0.00000 -0.63330 0.57953 11 4YY 0.00000 0.59309 0.00000 0.67277 0.56606 12 4ZZ 0.00000 0.00534 0.00000 -0.00141 -0.53855 13 4XY 0.66786 0.00000 0.75419 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00453 0.00000 -0.00573 0.04916 17 2S 0.00000 0.00620 0.00000 -0.01371 0.48360 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.01190 0.00000 0.00310 0.45078 21 3S 0.00000 -0.02807 0.00000 0.12795 -0.54692 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.01711 0.00000 0.06063 -0.45622 25 4XX 0.00000 -0.56337 0.00000 0.63330 0.57953 26 4YY 0.00000 0.59309 0.00000 -0.67277 0.56606 27 4ZZ 0.00000 0.00534 0.00000 0.00141 -0.53855 28 4XY 0.66786 0.00000 -0.75419 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.53678 2.56701 2.80550 3.17183 3.50545 1 1 O 1S 0.00000 0.00000 -0.03401 -0.28750 -0.34703 2 2S 0.00000 0.00000 -0.40366 0.51971 -0.01591 3 2PX 0.00000 -0.01061 0.00000 0.00000 0.00000 4 2PY -0.01085 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.54405 -0.07265 0.19176 6 3S 0.00000 0.00000 3.34834 1.42177 4.09533 7 3PX 0.00000 -0.49757 0.00000 0.00000 0.00000 8 3PY -0.49697 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.20542 -0.04679 -1.18347 10 4XX 0.00000 0.00000 -0.53320 -0.93759 -1.24175 11 4YY 0.00000 0.00000 -0.52061 -0.92884 -1.22988 12 4ZZ 0.00000 0.00000 1.43517 -0.86532 -1.02398 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.01422 0.00000 0.00000 0.00000 15 4YZ 1.01422 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.03401 -0.28750 0.34703 17 2S 0.00000 0.00000 0.40366 0.51971 0.01591 18 2PX 0.00000 0.01061 0.00000 0.00000 0.00000 19 2PY 0.01085 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.54405 0.07265 0.19176 21 3S 0.00000 0.00000 -3.34834 1.42177 -4.09533 22 3PX 0.00000 0.49757 0.00000 0.00000 0.00000 23 3PY 0.49697 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.20542 0.04679 -1.18347 25 4XX 0.00000 0.00000 0.53320 -0.93759 1.24175 26 4YY 0.00000 0.00000 0.52061 -0.92884 1.22988 27 4ZZ 0.00000 0.00000 -1.43517 -0.86532 1.02398 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.01422 0.00000 0.00000 0.00000 30 4YZ 1.01422 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08069 2 2S -0.19871 0.58264 3 2PX 0.00000 0.00000 1.00554 4 2PY 0.00000 0.00000 0.00000 0.41866 5 2PZ -0.04982 0.08256 0.00000 0.00000 0.54007 6 3S -0.24265 0.59936 0.00000 0.00000 0.31795 7 3PX 0.00000 0.00000 0.66522 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24561 0.00000 9 3PZ -0.02647 0.04427 0.00000 0.00000 0.23333 10 4XX -0.01034 -0.01076 0.00000 0.00000 0.00199 11 4YY -0.01624 0.00263 0.00000 0.00000 0.00417 12 4ZZ -0.01336 0.00050 0.00000 0.00000 -0.05036 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02282 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03319 0.00000 16 2 O 1S -0.00080 0.00907 0.00000 0.00000 0.04006 17 2S 0.00907 -0.02657 0.00000 0.00000 -0.12340 18 2PX 0.00000 0.00000 -0.13842 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41866 0.00000 20 2PZ -0.04006 0.12340 0.00000 0.00000 -0.47025 21 3S 0.04802 -0.14654 0.00000 0.00000 0.06543 22 3PX 0.00000 0.00000 -0.17704 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24561 0.00000 24 3PZ -0.00053 0.00740 0.00000 0.00000 -0.21577 25 4XX 0.00309 -0.00501 0.00000 0.00000 0.00378 26 4YY 0.00284 -0.00457 0.00000 0.00000 0.00157 27 4ZZ -0.01244 0.02912 0.00000 0.00000 -0.04079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03622 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03319 0.00000 6 7 8 9 10 6 3S 0.72772 7 3PX 0.00000 0.44748 8 3PY 0.00000 0.00000 0.14409 9 3PZ 0.14019 0.00000 0.00000 0.10476 10 4XX -0.00876 0.00000 0.00000 0.00031 0.00036 11 4YY 0.00503 0.00000 0.00000 0.00154 0.00011 12 4ZZ -0.02363 0.00000 0.00000 -0.02015 -0.00039 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01169 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01947 0.00000 0.00000 16 2 O 1S 0.04802 0.00000 0.00000 0.00053 0.00309 17 2S -0.14654 0.00000 0.00000 -0.00740 -0.00501 18 2PX 0.00000 -0.17704 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.24561 0.00000 0.00000 20 2PZ -0.06543 0.00000 0.00000 -0.21577 -0.00378 21 3S -0.18619 0.00000 0.00000 0.07675 -0.00199 22 3PX 0.00000 -0.17264 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.14409 0.00000 0.00000 24 3PZ -0.07675 0.00000 0.00000 -0.10033 -0.00073 25 4XX -0.00199 0.00000 0.00000 0.00073 0.00019 26 4YY -0.00409 0.00000 0.00000 0.00086 0.00005 27 4ZZ 0.01122 0.00000 0.00000 -0.01777 -0.00074 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02155 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01947 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00018 12 4ZZ -0.00036 0.00550 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00209 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 16 2 O 1S 0.00284 -0.01244 0.00000 0.00000 0.00000 17 2S -0.00457 0.02912 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03622 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03319 20 2PZ -0.00157 0.04079 0.00000 0.00000 0.00000 21 3S -0.00409 0.01122 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.02155 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01947 24 3PZ -0.00086 0.01777 0.00000 0.00000 0.00000 25 4XX 0.00005 -0.00074 0.00000 0.00000 0.00000 26 4YY -0.00004 -0.00011 0.00000 0.00000 0.00000 27 4ZZ -0.00011 0.00410 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00193 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00263 16 17 18 19 20 16 2 O 1S 2.08069 17 2S -0.19871 0.58264 18 2PX 0.00000 0.00000 1.00554 19 2PY 0.00000 0.00000 0.00000 0.41866 20 2PZ 0.04982 -0.08256 0.00000 0.00000 0.54007 21 3S -0.24265 0.59936 0.00000 0.00000 -0.31795 22 3PX 0.00000 0.00000 0.66522 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24561 0.00000 24 3PZ 0.02647 -0.04427 0.00000 0.00000 0.23333 25 4XX -0.01034 -0.01076 0.00000 0.00000 -0.00199 26 4YY -0.01624 0.00263 0.00000 0.00000 -0.00417 27 4ZZ -0.01336 0.00050 0.00000 0.00000 0.05036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02282 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03319 0.00000 21 22 23 24 25 21 3S 0.72772 22 3PX 0.00000 0.44748 23 3PY 0.00000 0.00000 0.14409 24 3PZ -0.14019 0.00000 0.00000 0.10476 25 4XX -0.00876 0.00000 0.00000 -0.00031 0.00036 26 4YY 0.00503 0.00000 0.00000 -0.00154 0.00011 27 4ZZ -0.02363 0.00000 0.00000 0.02015 -0.00039 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01169 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01947 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00018 27 4ZZ -0.00036 0.00550 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00209 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08069 2 2S -0.04644 0.58264 3 2PX 0.00000 0.00000 1.00554 4 2PY 0.00000 0.00000 0.00000 0.41866 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54007 6 3S -0.04059 0.45770 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.33362 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12318 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11702 10 4XX -0.00035 -0.00589 0.00000 0.00000 0.00000 11 4YY -0.00054 0.00144 0.00000 0.00000 0.00000 12 4ZZ -0.00045 0.00027 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00003 0.00000 0.00000 -0.00041 17 2S 0.00003 -0.00222 0.00000 0.00000 0.01657 18 2PX 0.00000 0.00000 -0.00571 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01726 0.00000 20 2PZ -0.00041 0.01657 0.00000 0.00000 0.09136 21 3S 0.00202 -0.03693 0.00000 0.00000 -0.01240 22 3PX 0.00000 0.00000 -0.02811 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03900 0.00000 24 3PZ -0.00005 0.00347 0.00000 0.00000 0.04440 25 4XX 0.00000 -0.00027 0.00000 0.00000 -0.00028 26 4YY 0.00000 -0.00024 0.00000 0.00000 -0.00011 27 4ZZ -0.00075 0.01016 0.00000 0.00000 0.01517 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00631 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00578 0.00000 6 7 8 9 10 6 3S 0.72772 7 3PX 0.00000 0.44748 8 3PY 0.00000 0.00000 0.14409 9 3PZ 0.00000 0.00000 0.00000 0.10476 10 4XX -0.00612 0.00000 0.00000 0.00000 0.00036 11 4YY 0.00352 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.01652 0.00000 0.00000 0.00000 -0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00202 0.00000 0.00000 -0.00005 0.00000 17 2S -0.03693 0.00000 0.00000 0.00347 -0.00027 18 2PX 0.00000 -0.02811 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.03900 0.00000 0.00000 20 2PZ -0.01240 0.00000 0.00000 0.04440 -0.00028 21 3S -0.09127 0.00000 0.00000 -0.04493 -0.00048 22 3PX 0.00000 -0.08463 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07064 0.00000 0.00000 24 3PZ -0.04493 0.00000 0.00000 0.02094 -0.00031 25 4XX -0.00048 0.00000 0.00000 -0.00031 0.00002 26 4YY -0.00098 0.00000 0.00000 -0.00037 0.00000 27 4ZZ 0.00464 0.00000 0.00000 0.00798 -0.00016 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00542 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00489 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00018 12 4ZZ -0.00012 0.00550 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00209 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 16 2 O 1S 0.00000 -0.00075 0.00000 0.00000 0.00000 17 2S -0.00024 0.01016 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00631 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00578 20 2PZ -0.00011 0.01517 0.00000 0.00000 0.00000 21 3S -0.00098 0.00464 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00542 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00489 24 3PZ -0.00037 0.00798 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00016 0.00000 0.00000 0.00000 26 4YY -0.00001 -0.00002 0.00000 0.00000 0.00000 27 4ZZ -0.00002 0.00205 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00075 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 16 17 18 19 20 16 2 O 1S 2.08069 17 2S -0.04644 0.58264 18 2PX 0.00000 0.00000 1.00554 19 2PY 0.00000 0.00000 0.00000 0.41866 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54007 21 3S -0.04059 0.45770 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.33362 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12318 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11702 25 4XX -0.00035 -0.00589 0.00000 0.00000 0.00000 26 4YY -0.00054 0.00144 0.00000 0.00000 0.00000 27 4ZZ -0.00045 0.00027 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.72772 22 3PX 0.00000 0.44748 23 3PY 0.00000 0.00000 0.14409 24 3PZ 0.00000 0.00000 0.00000 0.10476 25 4XX -0.00612 0.00000 0.00000 0.00000 0.00036 26 4YY 0.00352 0.00000 0.00000 0.00000 0.00004 27 4ZZ -0.01652 0.00000 0.00000 0.00000 -0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00018 27 4ZZ -0.00012 0.00550 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00209 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 Gross orbital populations: 1 1 1 O 1S 1.99318 2 2S 0.98031 3 2PX 1.31166 4 2PY 0.60388 5 2PZ 0.81139 6 3S 0.94537 7 3PX 0.67377 8 3PY 0.38179 9 3PZ 0.25291 10 4XX -0.01355 11 4YY 0.00277 12 4ZZ 0.02763 13 4XY 0.00000 14 4XZ 0.01457 15 4YZ 0.01433 16 2 O 1S 1.99318 17 2S 0.98031 18 2PX 1.31166 19 2PY 0.60388 20 2PZ 0.81139 21 3S 0.94537 22 3PX 0.67377 23 3PY 0.38179 24 3PZ 0.25291 25 4XX -0.01355 26 4YY 0.00277 27 4ZZ 0.02763 28 4XY 0.00000 29 4XZ 0.01457 30 4YZ 0.01433 Condensed to atoms (all electrons): 1 2 1 O 7.901665 0.098335 2 O 0.098335 7.901665 Mulliken charges: 1 1 O 0.000000 2 O 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Electronic spatial extent (au): = 43.4135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7091 YY= -8.9749 ZZ= -10.2985 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7149 YY= 1.0192 ZZ= -0.3043 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.2754 YYYY= -5.6464 ZZZZ= -27.8507 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1536 XXZZ= -6.6142 YYZZ= -5.3254 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785090791321D+01 E-N=-4.103782762353D+02 KE= 1.490168390422D+02 Symmetry AG KE= 6.923886509983D+01 Symmetry B1G KE= 1.896732672773D-34 Symmetry B2G KE= 5.932965291937D+00 Symmetry B3G KE= 2.213298954817D-32 Symmetry AU KE= 4.116484130456D-34 Symmetry B1U KE= 6.475503033250D+01 Symmetry B2U KE= 4.494792266389D+00 Symmetry B3U KE= 4.595186051585D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.307357 29.039971 2 (SGU)--O -19.307118 29.036925 3 (SGG)--O -1.276632 2.862680 4 (SGU)--O -0.798211 3.340590 5 (SGG)--O -0.531510 2.716782 6 (PIU)--O -0.515256 2.247396 7 (PIU)--O -0.507538 2.297593 8 (PIG)--O -0.250176 2.966483 9 (PIG)--V -0.179285 2.895905 10 (SGU)--V 0.211999 3.894931 11 (SGG)--V 0.676954 1.855019 12 (SGU)--V 0.715024 2.862761 13 (PIU)--V 0.792347 3.376271 14 (PIU)--V 0.809675 3.334273 15 (SGG)--V 0.860253 2.640559 16 (PIG)--V 0.915245 3.261858 17 (PIG)--V 0.926994 3.191460 18 (SGU)--V 1.284552 2.405261 19 (PIU)--V 1.483572 2.811347 20 (PIU)--V 1.514429 2.803147 21 (DLTG)--V 1.537795 2.617649 22 (DLTG)--V 1.539541 2.618431 23 (DLTU)--V 1.923671 3.032539 24 (DLTU)--V 1.925569 3.033290 25 (SGG)--V 2.410032 4.338605 26 (PIG)--V 2.536782 3.751044 27 (PIG)--V 2.567010 3.750864 28 (SGU)--V 2.805499 4.890297 29 (SGG)--V 3.171828 9.314884 30 (SGU)--V 3.505453 9.742120 Total kinetic energy from orbitals= 1.490168390422D+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: Optimisation analysis of the molecule O2, actual Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99994 -19.16346 2 O 1 S Val( 2S) 1.80823 -0.98133 3 O 1 S Ryd( 3S) 0.01245 0.97258 4 O 1 S Ryd( 4S) 0.00000 3.21782 5 O 1 px Val( 2p) 1.99303 -0.37363 6 O 1 px Ryd( 3p) 0.00423 0.87049 7 O 1 py Val( 2p) 0.99647 -0.34018 8 O 1 py Ryd( 3p) 0.00000 0.85499 9 O 1 pz Val( 2p) 1.17280 -0.31073 10 O 1 pz Ryd( 3p) 0.00428 0.91085 11 O 1 dxy Ryd( 3d) 0.00000 1.73073 12 O 1 dxz Ryd( 3d) 0.00274 2.03334 13 O 1 dyz Ryd( 3d) 0.00353 2.00189 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73247 15 O 1 dz2 Ryd( 3d) 0.00221 2.56473 16 O 2 S Cor( 1S) 1.99994 -19.16346 17 O 2 S Val( 2S) 1.80823 -0.98133 18 O 2 S Ryd( 3S) 0.01245 0.97258 19 O 2 S Ryd( 4S) 0.00000 3.21782 20 O 2 px Val( 2p) 1.99303 -0.37363 21 O 2 px Ryd( 3p) 0.00423 0.87049 22 O 2 py Val( 2p) 0.99647 -0.34018 23 O 2 py Ryd( 3p) 0.00000 0.85499 24 O 2 pz Val( 2p) 1.17280 -0.31073 25 O 2 pz Ryd( 3p) 0.00428 0.91085 26 O 2 dxy Ryd( 3d) 0.00000 1.73073 27 O 2 dxz Ryd( 3d) 0.00274 2.03334 28 O 2 dyz Ryd( 3d) 0.00353 2.00189 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73247 30 O 2 dz2 Ryd( 3d) 0.00221 2.56473 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99994 5.97052 0.02955 8.00000 O 2 0.00000 1.99994 5.97052 0.02955 8.00000 ======================================================================= * Total * 0.00000 3.99987 11.94104 0.05909 16.00000 Natural Population -------------------------------------------------------- Core 3.99987 ( 99.9968% of 4) Valence 11.94104 ( 99.5087% of 12) Natural Minimal Basis 15.94091 ( 99.6307% of 16) Natural Rydberg Basis 0.05909 ( 0.3693% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.81)2p( 4.16)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.81)2p( 4.16)3S( 0.01)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.98997 0.01003 2 2 0 4 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99987 ( 99.997% of 4) Valence Lewis 11.99010 ( 99.917% of 12) ================== ============================ Total Lewis 15.98997 ( 99.937% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01003 ( 0.063% of 16) ================== ============================ Total non-Lewis 0.01003 ( 0.063% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 19.93%)p 4.01( 79.86%)d 0.01( 0.21%) 0.0000 -0.4340 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 0.8914 -0.0627 0.0000 0.0000 0.0000 0.0042 -0.0459 ( 50.00%) 0.7071* O 2 s( 19.93%)p 4.01( 79.86%)d 0.01( 0.21%) 0.0000 -0.4340 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8914 0.0627 0.0000 0.0000 0.0000 0.0042 -0.0459 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0594 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 0.0594 0.0000 0.0000 3. (1.99994) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99994) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99946) LP ( 1) O 1 s( 81.08%)p 0.23( 18.91%)d 0.00( 0.01%) 0.0000 0.9001 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 0.4349 -0.0009 0.0000 0.0000 0.0000 -0.0066 -0.0069 6. (1.99559) LP ( 2) O 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0229 0.0000 0.0000 0.0000 7. (1.99946) LP ( 1) O 2 s( 81.08%)p 0.23( 18.91%)d 0.00( 0.01%) 0.0000 0.9001 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4349 0.0009 0.0000 0.0000 0.0000 -0.0066 -0.0069 8. (1.99559) LP ( 2) O 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.0000 0.0000 0.0000 9. (0.00441) RY*( 1) O 1 s( 0.00%)p 1.00( 61.69%)d 0.62( 38.31%) 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7854 0.0000 0.0000 0.0000 0.0000 0.0000 0.6189 0.0000 0.0000 0.0000 10. (0.00059) RY*( 2) O 1 s( 41.09%)p 1.43( 58.90%)d 0.00( 0.01%) 0.0000 0.0349 0.6366 -0.0664 0.0000 0.0000 0.0000 0.0000 -0.1108 -0.7594 0.0000 0.0000 0.0000 -0.0083 0.0044 11. (0.00000) RY*( 3) O 1 s( 58.13%)p 0.72( 41.87%)d 0.00( 0.00%) 12. (0.00001) RY*( 4) O 1 s( 0.02%)p 9.67( 0.20%)d99.99( 99.78%) 13. (0.00000) RY*( 5) O 1 s( 99.74%)p 0.00( 0.26%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 38.36%)d 1.61( 61.64%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 17. (0.00000) RY*( 9) O 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 18. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00441) RY*( 1) O 2 s( 0.00%)p 1.00( 61.69%)d 0.62( 38.31%) 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7854 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6189 0.0000 0.0000 0.0000 20. (0.00059) RY*( 2) O 2 s( 41.09%)p 1.43( 58.90%)d 0.00( 0.01%) 0.0000 0.0349 0.6366 -0.0664 0.0000 0.0000 0.0000 0.0000 0.1108 0.7594 0.0000 0.0000 0.0000 -0.0083 0.0044 21. (0.00000) RY*( 3) O 2 s( 58.13%)p 0.72( 41.87%)d 0.00( 0.00%) 22. (0.00001) RY*( 4) O 2 s( 0.02%)p 9.67( 0.20%)d99.99( 99.78%) 23. (0.00000) RY*( 5) O 2 s( 99.74%)p 0.00( 0.26%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 38.36%)d 1.61( 61.64%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 27. (0.00000) RY*( 9) O 2 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 28. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 19.93%)p 4.01( 79.86%)d 0.01( 0.21%) ( 50.00%) -0.7071* O 2 s( 19.93%)p 4.01( 79.86%)d 0.01( 0.21%) 30. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) O 1 - O 2 180.0 0.0 90.0 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 / 20. RY*( 2) O 2 0.93 20.23 0.122 4. CR ( 1) O 2 / 10. RY*( 2) O 1 0.93 20.23 0.122 5. LP ( 1) O 1 / 20. RY*( 2) O 2 0.99 1.97 0.039 6. LP ( 2) O 1 / 19. RY*( 1) O 2 4.60 1.65 0.078 7. LP ( 1) O 2 / 10. RY*( 2) O 1 0.99 1.97 0.039 8. LP ( 2) O 2 / 9. RY*( 1) O 1 4.60 1.65 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2) 1. BD ( 1) O 1 - O 2 2.00000 -1.08706 2. BD ( 2) O 1 - O 2 2.00000 -0.51526 3. CR ( 1) O 1 1.99994 -19.16357 20(v) 4. CR ( 1) O 2 1.99994 -19.16357 10(v) 5. LP ( 1) O 1 1.99946 -0.90190 20(v) 6. LP ( 2) O 1 1.99559 -0.37520 19(v) 7. LP ( 1) O 2 1.99946 -0.90190 10(v) 8. LP ( 2) O 2 1.99559 -0.37520 9(v) 9. RY*( 1) O 1 0.00441 1.27581 10. RY*( 2) O 1 0.00059 1.06560 11. RY*( 3) O 1 0.00000 0.82493 12. RY*( 4) O 1 0.00001 2.56023 13. RY*( 5) O 1 0.00000 3.18891 14. RY*( 6) O 1 0.00000 1.73073 15. RY*( 7) O 1 0.00000 1.62959 16. RY*( 8) O 1 0.00000 1.99966 17. RY*( 9) O 1 0.00000 1.73268 18. RY*( 10) O 1 0.00000 0.85515 19. RY*( 1) O 2 0.00441 1.27581 20. RY*( 2) O 2 0.00059 1.06560 21. RY*( 3) O 2 0.00000 0.82493 22. RY*( 4) O 2 0.00001 2.56023 23. RY*( 5) O 2 0.00000 3.18891 24. RY*( 6) O 2 0.00000 1.73073 25. RY*( 7) O 2 0.00000 1.62959 26. RY*( 8) O 2 0.00000 1.99966 27. RY*( 9) O 2 0.00000 1.73268 28. RY*( 10) O 2 0.00000 0.85515 29. BD*( 1) O 1 - O 2 0.00000 0.35919 30. BD*( 2) O 1 - O 2 0.00000 -0.16095 ------------------------------- Total Lewis 15.98997 ( 99.9373%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01003 ( 0.0627%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-020|FOpt|RB3LYP|6-31G(d,p)|O2|AP5718|07 -Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||Optimisation analysis of the molecule O2, actual||0,1|O,0.,0.,0.6080114418|O,0.,0.,-0.6080114418||Version=EM64W -G09RevD.01|HF=-150.2574243|RMSD=3.967e-009|RMSF=7.502e-005|Dipole=0., 0.,0.|Quadrupole=-0.5315275,0.7577644,-0.2262369,0.,0.,0.|PG=D*H [C*(O 1.O1)]||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 17:43:18 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\APuigPuig_O2_Analysis.chk" ------------------------------------------------ Optimisation analysis of the molecule O2, actual ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.,0.,0.6080114418 O,0,0.,0.,-0.6080114418 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.216 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.608011 2 8 0 0.000000 0.000000 -0.608011 --------------------------------------------------------------------- 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 0.608011 2 8 0 0.000000 0.000000 -0.608011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7348092 42.7348092 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 27.8509079132 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.02D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\1styearlab\APuigPuig_O2_Analysis.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -150.257424341 A.U. after 1 cycles NFock= 1 Conv=0.11D-09 -V/T= 2.0083 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 8 NVA= 22 NVB= 22 **** Warning!!: The smallest alpha delta epsilon is 0.70891133D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.93D-15 1.67D-08 XBig12= 1.43D+01 3.42D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.93D-15 1.67D-08 XBig12= 8.87D+00 1.53D+00. 6 vectors produced by pass 2 Test12= 2.93D-15 1.67D-08 XBig12= 8.44D-02 1.23D-01. 6 vectors produced by pass 3 Test12= 2.93D-15 1.67D-08 XBig12= 6.11D-04 1.52D-02. 6 vectors produced by pass 4 Test12= 2.93D-15 1.67D-08 XBig12= 5.95D-06 1.83D-03. 6 vectors produced by pass 5 Test12= 2.93D-15 1.67D-08 XBig12= 1.21D-08 4.79D-05. 1 vectors produced by pass 6 Test12= 2.93D-15 1.67D-08 XBig12= 9.40D-12 1.22D-06. 1 vectors produced by pass 7 Test12= 2.93D-15 1.67D-08 XBig12= 1.41D-14 4.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.24D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 6.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.30736 -19.30712 -1.27663 -0.79821 -0.53151 Alpha occ. eigenvalues -- -0.51526 -0.50754 -0.25018 Alpha virt. eigenvalues -- -0.17928 0.21200 0.67695 0.71502 0.79235 Alpha virt. eigenvalues -- 0.80967 0.86025 0.91525 0.92699 1.28455 Alpha virt. eigenvalues -- 1.48357 1.51443 1.53779 1.53954 1.92367 Alpha virt. eigenvalues -- 1.92557 2.41003 2.53678 2.56701 2.80550 Alpha virt. eigenvalues -- 3.17183 3.50545 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.30736 -19.30712 -1.27663 -0.79821 -0.53151 1 1 O 1S 0.70224 0.70209 -0.15141 -0.16567 -0.06252 2 2S 0.01911 0.01801 0.35372 0.38985 0.11634 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00121 -0.00083 -0.18279 0.13211 0.46815 6 3S 0.00494 0.00927 0.22370 0.47790 0.29209 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00039 -0.00177 -0.04683 0.03322 0.22154 10 4XX -0.00494 -0.00559 -0.01054 -0.00343 -0.00105 11 4YY -0.00497 -0.00564 -0.00187 0.00488 0.00232 12 4ZZ -0.00526 -0.00461 0.03300 -0.01814 -0.03580 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.70224 -0.70209 -0.15141 0.16567 -0.06252 17 2S 0.01911 -0.01801 0.35372 -0.38985 0.11634 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00121 -0.00083 0.18279 0.13211 -0.46815 21 3S 0.00494 -0.00927 0.22370 -0.47790 0.29209 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00039 -0.00177 0.04683 0.03322 -0.22154 25 4XX -0.00494 0.00559 -0.01054 0.00343 -0.00105 26 4YY -0.00497 0.00564 -0.00187 -0.00488 0.00232 27 4ZZ -0.00526 0.00461 0.03300 0.01814 -0.03580 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--V (SGU)--V Eigenvalues -- -0.51526 -0.50754 -0.25018 -0.17928 0.21200 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09073 2 2S 0.00000 0.00000 0.00000 0.00000 0.24207 3 2PX 0.00000 0.46560 0.53478 0.00000 0.00000 4 2PY 0.45753 0.00000 0.00000 0.52469 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.52285 6 3S 0.00000 0.00000 0.00000 0.00000 1.05160 7 3PX 0.00000 0.26213 0.39374 0.00000 0.00000 8 3PY 0.26841 0.00000 0.00000 0.41063 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00513 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00605 11 4YY 0.00000 0.00000 0.00000 0.00000 0.01217 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00305 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03170 0.00626 0.00000 0.00000 15 4YZ -0.03627 0.00000 0.00000 0.00610 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.09073 17 2S 0.00000 0.00000 0.00000 0.00000 -0.24207 18 2PX 0.00000 0.46560 -0.53478 0.00000 0.00000 19 2PY 0.45753 0.00000 0.00000 -0.52469 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.52285 21 3S 0.00000 0.00000 0.00000 0.00000 -1.05160 22 3PX 0.00000 0.26213 -0.39374 0.00000 0.00000 23 3PY 0.26841 0.00000 0.00000 -0.41063 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00513 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00605 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.01217 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00305 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.03170 0.00626 0.00000 0.00000 30 4YZ 0.03627 0.00000 0.00000 0.00610 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.67695 0.71502 0.79235 0.80967 0.86025 1 1 O 1S -0.01694 0.00045 0.00000 0.00000 0.02152 2 2S -0.91893 -0.27180 0.00000 0.00000 0.03142 3 2PX 0.00000 0.00000 0.00000 0.65629 0.00000 4 2PY 0.00000 0.00000 0.66070 0.00000 0.00000 5 2PZ -0.10436 -0.54166 0.00000 0.00000 -0.54001 6 3S 1.39580 -0.61495 0.00000 0.00000 0.15223 7 3PX 0.00000 0.00000 0.00000 -0.63553 0.00000 8 3PY 0.00000 0.00000 -0.63286 0.00000 0.00000 9 3PZ 0.00726 1.43947 0.00000 0.00000 0.79534 10 4XX -0.26693 -0.05131 0.00000 0.00000 -0.05369 11 4YY -0.25809 -0.05108 0.00000 0.00000 -0.07083 12 4ZZ -0.35892 -0.36713 0.00000 0.00000 0.16605 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.06971 0.00000 15 4YZ 0.00000 0.00000 -0.07122 0.00000 0.00000 16 2 O 1S -0.01694 -0.00045 0.00000 0.00000 0.02152 17 2S -0.91893 0.27180 0.00000 0.00000 0.03142 18 2PX 0.00000 0.00000 0.00000 0.65629 0.00000 19 2PY 0.00000 0.00000 0.66070 0.00000 0.00000 20 2PZ 0.10436 -0.54166 0.00000 0.00000 0.54001 21 3S 1.39580 0.61495 0.00000 0.00000 0.15223 22 3PX 0.00000 0.00000 0.00000 -0.63553 0.00000 23 3PY 0.00000 0.00000 -0.63286 0.00000 0.00000 24 3PZ -0.00726 1.43947 0.00000 0.00000 -0.79534 25 4XX -0.26693 0.05131 0.00000 0.00000 -0.05369 26 4YY -0.25809 0.05108 0.00000 0.00000 -0.07083 27 4ZZ -0.35892 0.36713 0.00000 0.00000 0.16605 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.06971 0.00000 30 4YZ 0.00000 0.00000 0.07122 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.91525 0.92699 1.28455 1.48357 1.51443 1 1 O 1S 0.00000 0.00000 -0.07072 0.00000 0.00000 2 2S 0.00000 0.00000 -1.26643 0.00000 0.00000 3 2PX 0.00000 -0.63281 0.00000 0.00000 0.15166 4 2PY -0.64120 0.00000 0.00000 0.15695 0.00000 5 2PZ 0.00000 0.00000 0.20099 0.00000 0.00000 6 3S 0.00000 0.00000 4.83733 0.00000 0.00000 7 3PX 0.00000 1.06465 0.00000 0.00000 0.02136 8 3PY 1.05853 0.00000 0.00000 0.02246 0.00000 9 3PZ 0.00000 0.00000 -2.33033 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.33825 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.32459 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.27844 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00021 0.00000 0.00000 0.60548 15 4YZ -0.00040 0.00000 0.00000 0.60505 0.00000 16 2 O 1S 0.00000 0.00000 0.07072 0.00000 0.00000 17 2S 0.00000 0.00000 1.26643 0.00000 0.00000 18 2PX 0.00000 0.63281 0.00000 0.00000 0.15166 19 2PY 0.64120 0.00000 0.00000 0.15695 0.00000 20 2PZ 0.00000 0.00000 0.20099 0.00000 0.00000 21 3S 0.00000 0.00000 -4.83733 0.00000 0.00000 22 3PX 0.00000 -1.06465 0.00000 0.00000 0.02136 23 3PY -1.05853 0.00000 0.00000 0.02246 0.00000 24 3PZ 0.00000 0.00000 -2.33033 0.00000 0.00000 25 4XX 0.00000 0.00000 0.33825 0.00000 0.00000 26 4YY 0.00000 0.00000 0.32459 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.27844 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00021 0.00000 0.00000 -0.60548 30 4YZ -0.00040 0.00000 0.00000 -0.60505 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.53779 1.53954 1.92367 1.92557 2.41003 1 1 O 1S 0.00000 0.00453 0.00000 0.00573 0.04916 2 2S 0.00000 0.00620 0.00000 0.01371 0.48360 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.01190 0.00000 0.00310 -0.45078 6 3S 0.00000 -0.02807 0.00000 -0.12795 -0.54692 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01711 0.00000 0.06063 0.45622 10 4XX 0.00000 -0.56337 0.00000 -0.63330 0.57953 11 4YY 0.00000 0.59309 0.00000 0.67277 0.56606 12 4ZZ 0.00000 0.00534 0.00000 -0.00141 -0.53855 13 4XY 0.66786 0.00000 0.75419 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00453 0.00000 -0.00573 0.04916 17 2S 0.00000 0.00620 0.00000 -0.01371 0.48360 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.01190 0.00000 0.00310 0.45078 21 3S 0.00000 -0.02807 0.00000 0.12795 -0.54692 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.01711 0.00000 0.06063 -0.45622 25 4XX 0.00000 -0.56337 0.00000 0.63330 0.57953 26 4YY 0.00000 0.59309 0.00000 -0.67277 0.56606 27 4ZZ 0.00000 0.00534 0.00000 0.00141 -0.53855 28 4XY 0.66786 0.00000 -0.75419 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.53678 2.56701 2.80550 3.17183 3.50545 1 1 O 1S 0.00000 0.00000 -0.03401 -0.28750 -0.34703 2 2S 0.00000 0.00000 -0.40366 0.51971 -0.01591 3 2PX 0.00000 -0.01061 0.00000 0.00000 0.00000 4 2PY -0.01085 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.54405 -0.07265 0.19176 6 3S 0.00000 0.00000 3.34834 1.42177 4.09533 7 3PX 0.00000 -0.49757 0.00000 0.00000 0.00000 8 3PY -0.49697 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.20542 -0.04679 -1.18347 10 4XX 0.00000 0.00000 -0.53320 -0.93759 -1.24175 11 4YY 0.00000 0.00000 -0.52061 -0.92884 -1.22988 12 4ZZ 0.00000 0.00000 1.43517 -0.86532 -1.02398 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.01422 0.00000 0.00000 0.00000 15 4YZ 1.01422 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.03401 -0.28750 0.34703 17 2S 0.00000 0.00000 0.40366 0.51971 0.01591 18 2PX 0.00000 0.01061 0.00000 0.00000 0.00000 19 2PY 0.01085 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.54405 0.07265 0.19176 21 3S 0.00000 0.00000 -3.34834 1.42177 -4.09533 22 3PX 0.00000 0.49757 0.00000 0.00000 0.00000 23 3PY 0.49697 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.20542 0.04679 -1.18347 25 4XX 0.00000 0.00000 0.53320 -0.93759 1.24175 26 4YY 0.00000 0.00000 0.52061 -0.92884 1.22988 27 4ZZ 0.00000 0.00000 -1.43517 -0.86532 1.02398 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.01422 0.00000 0.00000 0.00000 30 4YZ 1.01422 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08069 2 2S -0.19871 0.58264 3 2PX 0.00000 0.00000 1.00554 4 2PY 0.00000 0.00000 0.00000 0.41866 5 2PZ -0.04982 0.08256 0.00000 0.00000 0.54007 6 3S -0.24265 0.59936 0.00000 0.00000 0.31795 7 3PX 0.00000 0.00000 0.66522 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24561 0.00000 9 3PZ -0.02647 0.04427 0.00000 0.00000 0.23333 10 4XX -0.01034 -0.01076 0.00000 0.00000 0.00199 11 4YY -0.01624 0.00263 0.00000 0.00000 0.00417 12 4ZZ -0.01336 0.00050 0.00000 0.00000 -0.05036 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02282 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03319 0.00000 16 2 O 1S -0.00080 0.00907 0.00000 0.00000 0.04006 17 2S 0.00907 -0.02657 0.00000 0.00000 -0.12340 18 2PX 0.00000 0.00000 -0.13842 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41866 0.00000 20 2PZ -0.04006 0.12340 0.00000 0.00000 -0.47025 21 3S 0.04802 -0.14654 0.00000 0.00000 0.06543 22 3PX 0.00000 0.00000 -0.17704 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24561 0.00000 24 3PZ -0.00053 0.00740 0.00000 0.00000 -0.21577 25 4XX 0.00309 -0.00501 0.00000 0.00000 0.00378 26 4YY 0.00284 -0.00457 0.00000 0.00000 0.00157 27 4ZZ -0.01244 0.02912 0.00000 0.00000 -0.04079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03622 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03319 0.00000 6 7 8 9 10 6 3S 0.72772 7 3PX 0.00000 0.44748 8 3PY 0.00000 0.00000 0.14409 9 3PZ 0.14019 0.00000 0.00000 0.10476 10 4XX -0.00876 0.00000 0.00000 0.00031 0.00036 11 4YY 0.00503 0.00000 0.00000 0.00154 0.00011 12 4ZZ -0.02363 0.00000 0.00000 -0.02015 -0.00039 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01169 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01947 0.00000 0.00000 16 2 O 1S 0.04802 0.00000 0.00000 0.00053 0.00309 17 2S -0.14654 0.00000 0.00000 -0.00740 -0.00501 18 2PX 0.00000 -0.17704 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.24561 0.00000 0.00000 20 2PZ -0.06543 0.00000 0.00000 -0.21577 -0.00378 21 3S -0.18619 0.00000 0.00000 0.07675 -0.00199 22 3PX 0.00000 -0.17264 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.14409 0.00000 0.00000 24 3PZ -0.07675 0.00000 0.00000 -0.10033 -0.00073 25 4XX -0.00199 0.00000 0.00000 0.00073 0.00019 26 4YY -0.00409 0.00000 0.00000 0.00086 0.00005 27 4ZZ 0.01122 0.00000 0.00000 -0.01777 -0.00074 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02155 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01947 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00018 12 4ZZ -0.00036 0.00550 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00209 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 16 2 O 1S 0.00284 -0.01244 0.00000 0.00000 0.00000 17 2S -0.00457 0.02912 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03622 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03319 20 2PZ -0.00157 0.04079 0.00000 0.00000 0.00000 21 3S -0.00409 0.01122 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.02155 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01947 24 3PZ -0.00086 0.01777 0.00000 0.00000 0.00000 25 4XX 0.00005 -0.00074 0.00000 0.00000 0.00000 26 4YY -0.00004 -0.00011 0.00000 0.00000 0.00000 27 4ZZ -0.00011 0.00410 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00193 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00263 16 17 18 19 20 16 2 O 1S 2.08069 17 2S -0.19871 0.58264 18 2PX 0.00000 0.00000 1.00554 19 2PY 0.00000 0.00000 0.00000 0.41866 20 2PZ 0.04982 -0.08256 0.00000 0.00000 0.54007 21 3S -0.24265 0.59936 0.00000 0.00000 -0.31795 22 3PX 0.00000 0.00000 0.66522 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24561 0.00000 24 3PZ 0.02647 -0.04427 0.00000 0.00000 0.23333 25 4XX -0.01034 -0.01076 0.00000 0.00000 -0.00199 26 4YY -0.01624 0.00263 0.00000 0.00000 -0.00417 27 4ZZ -0.01336 0.00050 0.00000 0.00000 0.05036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02282 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03319 0.00000 21 22 23 24 25 21 3S 0.72772 22 3PX 0.00000 0.44748 23 3PY 0.00000 0.00000 0.14409 24 3PZ -0.14019 0.00000 0.00000 0.10476 25 4XX -0.00876 0.00000 0.00000 -0.00031 0.00036 26 4YY 0.00503 0.00000 0.00000 -0.00154 0.00011 27 4ZZ -0.02363 0.00000 0.00000 0.02015 -0.00039 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01169 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01947 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00018 27 4ZZ -0.00036 0.00550 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00209 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08069 2 2S -0.04644 0.58264 3 2PX 0.00000 0.00000 1.00554 4 2PY 0.00000 0.00000 0.00000 0.41866 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54007 6 3S -0.04059 0.45770 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.33362 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12318 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11702 10 4XX -0.00035 -0.00589 0.00000 0.00000 0.00000 11 4YY -0.00054 0.00144 0.00000 0.00000 0.00000 12 4ZZ -0.00045 0.00027 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00003 0.00000 0.00000 -0.00041 17 2S 0.00003 -0.00222 0.00000 0.00000 0.01657 18 2PX 0.00000 0.00000 -0.00571 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01726 0.00000 20 2PZ -0.00041 0.01657 0.00000 0.00000 0.09136 21 3S 0.00202 -0.03693 0.00000 0.00000 -0.01240 22 3PX 0.00000 0.00000 -0.02811 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03900 0.00000 24 3PZ -0.00005 0.00347 0.00000 0.00000 0.04440 25 4XX 0.00000 -0.00027 0.00000 0.00000 -0.00028 26 4YY 0.00000 -0.00024 0.00000 0.00000 -0.00011 27 4ZZ -0.00075 0.01016 0.00000 0.00000 0.01517 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00631 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00578 0.00000 6 7 8 9 10 6 3S 0.72772 7 3PX 0.00000 0.44748 8 3PY 0.00000 0.00000 0.14409 9 3PZ 0.00000 0.00000 0.00000 0.10476 10 4XX -0.00612 0.00000 0.00000 0.00000 0.00036 11 4YY 0.00352 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.01652 0.00000 0.00000 0.00000 -0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00202 0.00000 0.00000 -0.00005 0.00000 17 2S -0.03693 0.00000 0.00000 0.00347 -0.00027 18 2PX 0.00000 -0.02811 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.03900 0.00000 0.00000 20 2PZ -0.01240 0.00000 0.00000 0.04440 -0.00028 21 3S -0.09127 0.00000 0.00000 -0.04493 -0.00048 22 3PX 0.00000 -0.08463 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07064 0.00000 0.00000 24 3PZ -0.04493 0.00000 0.00000 0.02094 -0.00031 25 4XX -0.00048 0.00000 0.00000 -0.00031 0.00002 26 4YY -0.00098 0.00000 0.00000 -0.00037 0.00000 27 4ZZ 0.00464 0.00000 0.00000 0.00798 -0.00016 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00542 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00489 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00018 12 4ZZ -0.00012 0.00550 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00209 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 16 2 O 1S 0.00000 -0.00075 0.00000 0.00000 0.00000 17 2S -0.00024 0.01016 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00631 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00578 20 2PZ -0.00011 0.01517 0.00000 0.00000 0.00000 21 3S -0.00098 0.00464 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00542 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00489 24 3PZ -0.00037 0.00798 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00016 0.00000 0.00000 0.00000 26 4YY -0.00001 -0.00002 0.00000 0.00000 0.00000 27 4ZZ -0.00002 0.00205 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00075 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 16 17 18 19 20 16 2 O 1S 2.08069 17 2S -0.04644 0.58264 18 2PX 0.00000 0.00000 1.00554 19 2PY 0.00000 0.00000 0.00000 0.41866 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54007 21 3S -0.04059 0.45770 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.33362 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12318 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11702 25 4XX -0.00035 -0.00589 0.00000 0.00000 0.00000 26 4YY -0.00054 0.00144 0.00000 0.00000 0.00000 27 4ZZ -0.00045 0.00027 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.72772 22 3PX 0.00000 0.44748 23 3PY 0.00000 0.00000 0.14409 24 3PZ 0.00000 0.00000 0.00000 0.10476 25 4XX -0.00612 0.00000 0.00000 0.00000 0.00036 26 4YY 0.00352 0.00000 0.00000 0.00000 0.00004 27 4ZZ -0.01652 0.00000 0.00000 0.00000 -0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00018 27 4ZZ -0.00012 0.00550 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00209 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 Gross orbital populations: 1 1 1 O 1S 1.99318 2 2S 0.98031 3 2PX 1.31166 4 2PY 0.60388 5 2PZ 0.81139 6 3S 0.94537 7 3PX 0.67377 8 3PY 0.38179 9 3PZ 0.25291 10 4XX -0.01355 11 4YY 0.00277 12 4ZZ 0.02763 13 4XY 0.00000 14 4XZ 0.01457 15 4YZ 0.01433 16 2 O 1S 1.99318 17 2S 0.98031 18 2PX 1.31166 19 2PY 0.60388 20 2PZ 0.81139 21 3S 0.94537 22 3PX 0.67377 23 3PY 0.38179 24 3PZ 0.25291 25 4XX -0.01355 26 4YY 0.00277 27 4ZZ 0.02763 28 4XY 0.00000 29 4XZ 0.01457 30 4YZ 0.01433 Condensed to atoms (all electrons): 1 2 1 O 7.901665 0.098335 2 O 0.098335 7.901665 Mulliken charges: 1 1 O 0.000000 2 O 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 APT charges: 1 1 O 0.000000 2 O 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Electronic spatial extent (au): = 43.4135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7091 YY= -8.9749 ZZ= -10.2985 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7149 YY= 1.0192 ZZ= -0.3043 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.2754 YYYY= -5.6464 ZZZZ= -27.8507 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1536 XXZZ= -6.6142 YYZZ= -5.3254 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785090791321D+01 E-N=-4.103782762083D+02 KE= 1.490168390301D+02 Symmetry AG KE= 6.923886509889D+01 Symmetry B1G KE= 1.896732674944D-34 Symmetry B2G KE= 5.932965281443D+00 Symmetry B3G KE= 1.142813694130D-32 Symmetry AU KE= 4.116484122698D-34 Symmetry B1U KE= 6.475503033287D+01 Symmetry B2U KE= 4.494792266110D+00 Symmetry B3U KE= 4.595186050773D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.307357 29.039971 2 (SGU)--O -19.307118 29.036925 3 (SGG)--O -1.276632 2.862680 4 (SGU)--O -0.798211 3.340590 5 (SGG)--O -0.531510 2.716782 6 (PIU)--O -0.515256 2.247396 7 (PIU)--O -0.507538 2.297593 8 (PIG)--O -0.250176 2.966483 9 (PIG)--V -0.179285 2.895905 10 (SGU)--V 0.211999 3.894931 11 (SGG)--V 0.676954 1.855019 12 (SGU)--V 0.715024 2.862761 13 (PIU)--V 0.792347 3.376271 14 (PIU)--V 0.809675 3.334273 15 (SGG)--V 0.860253 2.640559 16 (PIG)--V 0.915245 3.261858 17 (PIG)--V 0.926994 3.191460 18 (SGU)--V 1.284552 2.405261 19 (PIU)--V 1.483572 2.811347 20 (PIU)--V 1.514429 2.803147 21 (DLTG)--V 1.537795 2.617649 22 (DLTG)--V 1.539541 2.618431 23 (DLTU)--V 1.923671 3.032539 24 (DLTU)--V 1.925569 3.033290 25 (SGG)--V 2.410032 4.338605 26 (PIG)--V 2.536782 3.751044 27 (PIG)--V 2.567010 3.750864 28 (SGU)--V 2.805499 4.890297 29 (SGG)--V 3.171828 9.314884 30 (SGU)--V 3.505453 9.742120 Total kinetic energy from orbitals= 1.490168390301D+02 Exact polarizability: 3.765 0.000 4.451 0.000 0.000 11.365 Approx polarizability: 4.408 0.000 6.353 0.000 0.000 24.739 ******************************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: Optimisation analysis of the molecule O2, actual Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99994 -19.16346 2 O 1 S Val( 2S) 1.80823 -0.98133 3 O 1 S Ryd( 3S) 0.01245 0.97258 4 O 1 S Ryd( 4S) 0.00000 3.21782 5 O 1 px Val( 2p) 1.99303 -0.37363 6 O 1 px Ryd( 3p) 0.00423 0.87049 7 O 1 py Val( 2p) 0.99647 -0.34018 8 O 1 py Ryd( 3p) 0.00000 0.85499 9 O 1 pz Val( 2p) 1.17280 -0.31073 10 O 1 pz Ryd( 3p) 0.00428 0.91085 11 O 1 dxy Ryd( 3d) 0.00000 1.73073 12 O 1 dxz Ryd( 3d) 0.00274 2.03334 13 O 1 dyz Ryd( 3d) 0.00353 2.00189 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73247 15 O 1 dz2 Ryd( 3d) 0.00221 2.56473 16 O 2 S Cor( 1S) 1.99994 -19.16346 17 O 2 S Val( 2S) 1.80823 -0.98133 18 O 2 S Ryd( 3S) 0.01245 0.97258 19 O 2 S Ryd( 4S) 0.00000 3.21782 20 O 2 px Val( 2p) 1.99303 -0.37363 21 O 2 px Ryd( 3p) 0.00423 0.87049 22 O 2 py Val( 2p) 0.99647 -0.34018 23 O 2 py Ryd( 3p) 0.00000 0.85499 24 O 2 pz Val( 2p) 1.17280 -0.31073 25 O 2 pz Ryd( 3p) 0.00428 0.91085 26 O 2 dxy Ryd( 3d) 0.00000 1.73073 27 O 2 dxz Ryd( 3d) 0.00274 2.03334 28 O 2 dyz Ryd( 3d) 0.00353 2.00189 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73247 30 O 2 dz2 Ryd( 3d) 0.00221 2.56473 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99994 5.97052 0.02955 8.00000 O 2 0.00000 1.99994 5.97052 0.02955 8.00000 ======================================================================= * Total * 0.00000 3.99987 11.94104 0.05909 16.00000 Natural Population -------------------------------------------------------- Core 3.99987 ( 99.9968% of 4) Valence 11.94104 ( 99.5087% of 12) Natural Minimal Basis 15.94091 ( 99.6307% of 16) Natural Rydberg Basis 0.05909 ( 0.3693% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.81)2p( 4.16)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.81)2p( 4.16)3S( 0.01)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.98997 0.01003 2 2 0 4 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99987 ( 99.997% of 4) Valence Lewis 11.99010 ( 99.917% of 12) ================== ============================ Total Lewis 15.98997 ( 99.937% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01003 ( 0.063% of 16) ================== ============================ Total non-Lewis 0.01003 ( 0.063% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 19.93%)p 4.01( 79.86%)d 0.01( 0.21%) 0.0000 -0.4340 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 0.8914 -0.0627 0.0000 0.0000 0.0000 0.0042 -0.0459 ( 50.00%) 0.7071* O 2 s( 19.93%)p 4.01( 79.86%)d 0.01( 0.21%) 0.0000 -0.4340 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8914 0.0627 0.0000 0.0000 0.0000 0.0042 -0.0459 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0594 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 0.0594 0.0000 0.0000 3. (1.99994) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99994) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99946) LP ( 1) O 1 s( 81.08%)p 0.23( 18.91%)d 0.00( 0.01%) 0.0000 0.9001 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 0.4349 -0.0009 0.0000 0.0000 0.0000 -0.0066 -0.0069 6. (1.99559) LP ( 2) O 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0229 0.0000 0.0000 0.0000 7. (1.99946) LP ( 1) O 2 s( 81.08%)p 0.23( 18.91%)d 0.00( 0.01%) 0.0000 0.9001 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4349 0.0009 0.0000 0.0000 0.0000 -0.0066 -0.0069 8. (1.99559) LP ( 2) O 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.0000 0.0000 0.0000 9. (0.00441) RY*( 1) O 1 s( 0.00%)p 1.00( 61.69%)d 0.62( 38.31%) 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7854 0.0000 0.0000 0.0000 0.0000 0.0000 0.6189 0.0000 0.0000 0.0000 10. (0.00059) RY*( 2) O 1 s( 41.09%)p 1.43( 58.90%)d 0.00( 0.01%) 0.0000 0.0349 0.6366 -0.0664 0.0000 0.0000 0.0000 0.0000 -0.1108 -0.7594 0.0000 0.0000 0.0000 -0.0083 0.0044 11. (0.00000) RY*( 3) O 1 s( 58.13%)p 0.72( 41.87%)d 0.00( 0.00%) 12. (0.00001) RY*( 4) O 1 s( 0.02%)p 9.67( 0.20%)d99.99( 99.78%) 13. (0.00000) RY*( 5) O 1 s( 99.74%)p 0.00( 0.26%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 38.36%)d 1.61( 61.64%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 17. (0.00000) RY*( 9) O 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 18. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00441) RY*( 1) O 2 s( 0.00%)p 1.00( 61.69%)d 0.62( 38.31%) 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7854 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6189 0.0000 0.0000 0.0000 20. (0.00059) RY*( 2) O 2 s( 41.09%)p 1.43( 58.90%)d 0.00( 0.01%) 0.0000 0.0349 0.6366 -0.0664 0.0000 0.0000 0.0000 0.0000 0.1108 0.7594 0.0000 0.0000 0.0000 -0.0083 0.0044 21. (0.00000) RY*( 3) O 2 s( 58.13%)p 0.72( 41.87%)d 0.00( 0.00%) 22. (0.00001) RY*( 4) O 2 s( 0.02%)p 9.67( 0.20%)d99.99( 99.78%) 23. (0.00000) RY*( 5) O 2 s( 99.74%)p 0.00( 0.26%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 38.36%)d 1.61( 61.64%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 27. (0.00000) RY*( 9) O 2 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 28. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 19.93%)p 4.01( 79.86%)d 0.01( 0.21%) ( 50.00%) -0.7071* O 2 s( 19.93%)p 4.01( 79.86%)d 0.01( 0.21%) 30. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) O 1 - O 2 180.0 0.0 90.0 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 / 20. RY*( 2) O 2 0.93 20.23 0.122 4. CR ( 1) O 2 / 10. RY*( 2) O 1 0.93 20.23 0.122 5. LP ( 1) O 1 / 20. RY*( 2) O 2 0.99 1.97 0.039 6. LP ( 2) O 1 / 19. RY*( 1) O 2 4.60 1.65 0.078 7. LP ( 1) O 2 / 10. RY*( 2) O 1 0.99 1.97 0.039 8. LP ( 2) O 2 / 9. RY*( 1) O 1 4.60 1.65 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2) 1. BD ( 1) O 1 - O 2 2.00000 -1.08706 2. BD ( 2) O 1 - O 2 2.00000 -0.51526 3. CR ( 1) O 1 1.99994 -19.16357 20(v) 4. CR ( 1) O 2 1.99994 -19.16357 10(v) 5. LP ( 1) O 1 1.99946 -0.90190 20(v) 6. LP ( 2) O 1 1.99559 -0.37520 19(v) 7. LP ( 1) O 2 1.99946 -0.90190 10(v) 8. LP ( 2) O 2 1.99559 -0.37520 9(v) 9. RY*( 1) O 1 0.00441 1.27581 10. RY*( 2) O 1 0.00059 1.06560 11. RY*( 3) O 1 0.00000 0.82493 12. RY*( 4) O 1 0.00001 2.56023 13. RY*( 5) O 1 0.00000 3.18891 14. RY*( 6) O 1 0.00000 1.73073 15. RY*( 7) O 1 0.00000 1.62959 16. RY*( 8) O 1 0.00000 1.99966 17. RY*( 9) O 1 0.00000 1.73268 18. RY*( 10) O 1 0.00000 0.85515 19. RY*( 1) O 2 0.00441 1.27581 20. RY*( 2) O 2 0.00059 1.06560 21. RY*( 3) O 2 0.00000 0.82493 22. RY*( 4) O 2 0.00001 2.56023 23. RY*( 5) O 2 0.00000 3.18891 24. RY*( 6) O 2 0.00000 1.73073 25. RY*( 7) O 2 0.00000 1.62959 26. RY*( 8) O 2 0.00000 1.99966 27. RY*( 9) O 2 0.00000 1.73268 28. RY*( 10) O 2 0.00000 0.85515 29. BD*( 1) O 1 - O 2 0.00000 0.35919 30. BD*( 2) O 1 - O 2 0.00000 -0.16095 ------------------------------- Total Lewis 15.98997 ( 99.9373%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01003 ( 0.0627%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0002 0.0011 0.0014 13.3468 13.5050 1642.7412 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 -- 1642.7412 Red. masses -- 15.9949 Frc consts -- 25.4314 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 42.23117 42.23117 X 0.00000 0.70711 0.70711 Y 0.00000 0.70711 -0.70711 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.05094 Rotational constant (GHZ): 42.734809 Zero-point vibrational energy 9825.8 (Joules/Mol) 2.34842 (Kcal/Mol) Vibrational temperatures: 2363.54 (Kelvin) Zero-point correction= 0.003742 (Hartree/Particle) Thermal correction to Energy= 0.006106 Thermal correction to Enthalpy= 0.007050 Thermal correction to Gibbs Free Energy= -0.015201 Sum of electronic and zero-point Energies= -150.253682 Sum of electronic and thermal Energies= -150.251319 Sum of electronic and thermal Enthalpies= -150.250375 Sum of electronic and thermal Free Energies= -150.272626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.831 5.013 46.832 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.321 Rotational 0.592 1.987 10.505 Vibrational 2.350 0.045 0.006 Q Log10(Q) Ln(Q) Total Bot 0.982158D+07 6.992181 16.100093 Total V=0 0.517107D+09 8.713581 20.063761 Vib (Bot) 0.190002D-01 -1.721242 -3.963307 Vib (V=0) 0.100036D+01 0.000157 0.000361 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.711169D+07 6.851973 15.777251 Rotational 0.726860D+02 1.861451 4.286149 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000129945 2 8 0.000000000 0.000000000 0.000129945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129945 RMS 0.000075024 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000129945 RMS 0.000129945 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 0.81674 ITU= 0 Eigenvalues --- 0.81674 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.87D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29795 -0.00013 0.00000 -0.00016 -0.00016 2.29779 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-1.033738D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.216 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-020|Freq|RB3LYP|6-31G(d,p)|O2|AP5718|07 -Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Optimisation analysis of the molecule O2, actual||0,1|O ,0.,0.,0.6080114418|O,0.,0.,-0.6080114418||Version=EM64W-G09RevD.01|HF =-150.2574243|RMSD=1.143e-010|RMSF=7.502e-005|ZeroPoint=0.0037424|Ther mal=0.0061056|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.|Polar=3.7650215,0.,4.4510126,0.,0.,11.365147 9|PG=D*H [C*(O1.O1)]|NImag=0||0.00005520,0.,0.00005391,0.,0.,0.8167359 4,-0.00005520,0.,0.,0.00005520,0.,-0.00005391,0.,0.,0.00005391,0.,0.,- 0.81673594,0.,0.,0.81673594||0.,0.,0.00012995,0.,0.,-0.00012995|||@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 17:43:44 2019.