Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6808. 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 18-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\as6115\1styearlab\O2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- O2 optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -3.05952 0.64286 0. O -1.73952 0.64286 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.32 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 -3.059524 0.642857 0.000000 2 8 0 -1.739524 0.642857 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.660000 2 8 0 0.000000 0.000000 -0.660000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 36.2674819 36.2674819 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 25.6570767801 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= 1.40D-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 ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -150.244958644 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0102 ********************************************************************** 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 -- -19.31707 -19.31691 -1.20106 -0.82848 -0.51789 Alpha occ. eigenvalues -- -0.48193 -0.47750 -0.27907 Alpha virt. eigenvalues -- -0.20962 0.09143 0.67836 0.71919 0.79496 Alpha virt. eigenvalues -- 0.81093 0.89626 0.91324 0.92545 1.24533 Alpha virt. eigenvalues -- 1.44892 1.47823 1.57881 1.58049 1.88027 Alpha virt. eigenvalues -- 1.88212 2.19231 2.42616 2.45591 2.85716 Alpha virt. eigenvalues -- 3.14512 3.47666 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.31707 -19.31691 -1.20106 -0.82848 -0.51789 1 1 O 1S 0.70224 0.70215 -0.15209 -0.16855 -0.05732 2 2S 0.01886 0.01807 0.35745 0.39806 0.11071 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 -0.00100 -0.00045 -0.15326 0.10529 0.47010 6 3S 0.00491 0.00768 0.25182 0.46375 0.26106 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 0.00029 -0.00085 -0.04551 0.02384 0.23527 10 4XX -0.00497 -0.00539 -0.00918 -0.00449 -0.00107 11 4YY -0.00499 -0.00544 -0.00060 0.00372 0.00175 12 4ZZ -0.00503 -0.00513 0.03079 -0.01356 -0.03583 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 -0.70215 -0.15209 0.16855 -0.05732 17 2S 0.01886 -0.01807 0.35745 -0.39806 0.11071 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 0.00100 -0.00045 0.15326 0.10529 -0.47010 21 3S 0.00491 -0.00768 0.25182 -0.46375 0.26106 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 -0.00029 -0.00085 0.04551 0.02384 -0.23527 25 4XX -0.00497 0.00539 -0.00918 0.00449 -0.00107 26 4YY -0.00499 0.00544 -0.00060 -0.00372 0.00175 27 4ZZ -0.00503 0.00513 0.03079 0.01356 -0.03583 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 -- -0.48193 -0.47750 -0.27907 -0.20962 0.09143 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.07673 2 2S 0.00000 0.00000 0.00000 0.00000 -0.20894 3 2PX 0.00000 0.46557 0.53044 0.00000 0.00000 4 2PY 0.45709 0.00000 0.00000 0.52079 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54691 6 3S 0.00000 0.00000 0.00000 0.00000 -0.63639 7 3PX 0.00000 0.27552 0.37014 0.00000 0.00000 8 3PY 0.28253 0.00000 0.00000 0.38544 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.73101 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00642 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01119 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01548 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02677 0.00546 0.00000 0.00000 15 4YZ -0.03087 0.00000 0.00000 0.00555 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.07673 17 2S 0.00000 0.00000 0.00000 0.00000 0.20894 18 2PX 0.00000 0.46557 -0.53044 0.00000 0.00000 19 2PY 0.45709 0.00000 0.00000 -0.52079 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54691 21 3S 0.00000 0.00000 0.00000 0.00000 0.63639 22 3PX 0.00000 0.27552 -0.37014 0.00000 0.00000 23 3PY 0.28253 0.00000 0.00000 -0.38544 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.73101 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00642 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01119 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.01548 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02677 0.00546 0.00000 0.00000 30 4YZ 0.03087 0.00000 0.00000 0.00555 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.67836 0.71919 0.79496 0.81093 0.89626 1 1 O 1S -0.01427 0.00939 0.00000 0.00000 0.01982 2 2S -0.91792 -0.32994 0.00000 0.00000 0.08534 3 2PX 0.00000 0.00000 0.00000 0.66800 0.00000 4 2PY 0.00000 0.00000 0.67336 0.00000 0.00000 5 2PZ -0.11288 -0.53044 0.00000 0.00000 -0.56461 6 3S 1.42390 -0.21224 0.00000 0.00000 0.03855 7 3PX 0.00000 0.00000 0.00000 -0.63860 0.00000 8 3PY 0.00000 0.00000 -0.63536 0.00000 0.00000 9 3PZ 0.08055 1.27366 0.00000 0.00000 0.75254 10 4XX -0.26867 -0.07405 0.00000 0.00000 -0.04353 11 4YY -0.26203 -0.07475 0.00000 0.00000 -0.05978 12 4ZZ -0.35892 -0.31406 0.00000 0.00000 0.21941 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.04092 0.00000 15 4YZ 0.00000 0.00000 -0.04155 0.00000 0.00000 16 2 O 1S -0.01427 -0.00939 0.00000 0.00000 0.01982 17 2S -0.91792 0.32994 0.00000 0.00000 0.08534 18 2PX 0.00000 0.00000 0.00000 0.66800 0.00000 19 2PY 0.00000 0.00000 0.67336 0.00000 0.00000 20 2PZ 0.11288 -0.53044 0.00000 0.00000 0.56461 21 3S 1.42390 0.21224 0.00000 0.00000 0.03855 22 3PX 0.00000 0.00000 0.00000 -0.63860 0.00000 23 3PY 0.00000 0.00000 -0.63536 0.00000 0.00000 24 3PZ -0.08055 1.27366 0.00000 0.00000 -0.75254 25 4XX -0.26867 0.07405 0.00000 0.00000 -0.04353 26 4YY -0.26203 0.07475 0.00000 0.00000 -0.05978 27 4ZZ -0.35892 0.31406 0.00000 0.00000 0.21941 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.04092 0.00000 30 4YZ 0.00000 0.00000 0.04155 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.91324 0.92545 1.24533 1.44892 1.47823 1 1 O 1S 0.00000 0.00000 -0.07070 0.00000 0.00000 2 2S 0.00000 0.00000 -1.19344 0.00000 0.00000 3 2PX 0.00000 -0.63331 0.00000 0.00000 0.08284 4 2PY -0.64127 0.00000 0.00000 0.08656 0.00000 5 2PZ 0.00000 0.00000 0.22954 0.00000 0.00000 6 3S 0.00000 0.00000 3.97749 0.00000 0.00000 7 3PX 0.00000 1.00602 0.00000 0.00000 0.05975 8 3PY 1.00049 0.00000 0.00000 0.06152 0.00000 9 3PZ 0.00000 0.00000 -1.98323 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.31414 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.29915 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.31331 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02502 0.00000 0.00000 0.61969 15 4YZ 0.02455 0.00000 0.00000 0.61946 0.00000 16 2 O 1S 0.00000 0.00000 0.07070 0.00000 0.00000 17 2S 0.00000 0.00000 1.19344 0.00000 0.00000 18 2PX 0.00000 0.63331 0.00000 0.00000 0.08284 19 2PY 0.64127 0.00000 0.00000 0.08656 0.00000 20 2PZ 0.00000 0.00000 0.22954 0.00000 0.00000 21 3S 0.00000 0.00000 -3.97749 0.00000 0.00000 22 3PX 0.00000 -1.00602 0.00000 0.00000 0.05975 23 3PY -1.00049 0.00000 0.00000 0.06152 0.00000 24 3PZ 0.00000 0.00000 -1.98323 0.00000 0.00000 25 4XX 0.00000 0.00000 0.31414 0.00000 0.00000 26 4YY 0.00000 0.00000 0.29915 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.31331 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02502 0.00000 0.00000 -0.61969 30 4YZ 0.02455 0.00000 0.00000 -0.61946 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.57881 1.58049 1.88027 1.88212 2.19231 1 1 O 1S 0.00000 0.00408 0.00000 0.00567 -0.00487 2 2S 0.00000 0.00656 0.00000 0.01537 -0.42856 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 -0.01393 0.00000 0.00000 0.43323 6 3S 0.00000 -0.02754 0.00000 -0.11043 0.35267 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 0.01611 0.00000 0.05369 -0.36607 10 4XX 0.00000 -0.57246 0.00000 -0.62004 -0.44605 11 4YY 0.00000 0.60406 0.00000 0.65871 -0.42741 12 4ZZ 0.00000 0.00247 0.00000 0.00022 0.56107 13 4XY 0.67947 0.00000 0.73842 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 0.00408 0.00000 -0.00567 -0.00487 17 2S 0.00000 0.00656 0.00000 -0.01537 -0.42856 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 0.01393 0.00000 0.00000 -0.43323 21 3S 0.00000 -0.02754 0.00000 0.11043 0.35267 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 -0.01611 0.00000 0.05369 0.36607 25 4XX 0.00000 -0.57246 0.00000 0.62004 -0.44605 26 4YY 0.00000 0.60406 0.00000 -0.65871 -0.42741 27 4ZZ 0.00000 0.00247 0.00000 -0.00022 0.56107 28 4XY 0.67947 0.00000 -0.73842 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 -- 2.42616 2.45591 2.85716 3.14512 3.47666 1 1 O 1S 0.00000 0.00000 -0.06493 -0.29174 -0.33585 2 2S 0.00000 0.00000 -0.58948 0.45546 0.08907 3 2PX 0.00000 0.04698 0.00000 0.00000 0.00000 4 2PY 0.04688 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.31929 -0.01327 0.17073 6 3S 0.00000 0.00000 3.11990 1.46919 3.39482 7 3PX 0.00000 -0.41972 0.00000 0.00000 0.00000 8 3PY -0.41918 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.08471 -0.07274 -0.86151 10 4XX 0.00000 0.00000 -0.62877 -0.99293 -1.18031 11 4YY 0.00000 0.00000 -0.61654 -0.98332 -1.16958 12 4ZZ 0.00000 0.00000 1.29937 -0.78950 -1.07254 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.92860 0.00000 0.00000 0.00000 15 4YZ 0.92861 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.06493 -0.29174 0.33585 17 2S 0.00000 0.00000 0.58948 0.45546 -0.08907 18 2PX 0.00000 -0.04698 0.00000 0.00000 0.00000 19 2PY -0.04688 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.31929 0.01327 0.17073 21 3S 0.00000 0.00000 -3.11990 1.46919 -3.39482 22 3PX 0.00000 0.41972 0.00000 0.00000 0.00000 23 3PY 0.41918 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.08471 0.07274 -0.86151 25 4XX 0.00000 0.00000 0.62877 -0.99293 1.18031 26 4YY 0.00000 0.00000 0.61654 -0.98332 1.16958 27 4ZZ 0.00000 0.00000 -1.29937 -0.78950 1.07254 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.92860 0.00000 0.00000 0.00000 30 4YZ 0.92861 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08198 2 2S -0.20373 0.59832 3 2PX 0.00000 0.00000 0.99624 4 2PY 0.00000 0.00000 0.00000 0.41786 5 2PZ -0.04480 0.07829 0.00000 0.00000 0.51114 6 3S -0.24517 0.60750 0.00000 0.00000 0.26589 7 3PX 0.00000 0.00000 0.64923 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25829 0.00000 9 3PZ -0.02196 0.03851 0.00000 0.00000 0.24017 10 4XX -0.01011 -0.01076 0.00000 0.00000 0.00088 11 4YY -0.01592 0.00254 0.00000 0.00000 0.00263 12 4ZZ -0.01497 0.00291 0.00000 0.00000 -0.04597 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01913 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02822 0.00000 16 2 O 1S -0.00374 0.01388 0.00000 0.00000 0.02745 17 2S 0.01388 -0.03679 0.00000 0.00000 -0.08932 18 2PX 0.00000 0.00000 -0.12924 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41786 0.00000 20 2PZ -0.02745 0.08932 0.00000 0.00000 -0.46680 21 3S 0.04590 -0.13146 0.00000 0.00000 0.07060 22 3PX 0.00000 0.00000 -0.13613 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.25829 0.00000 24 3PZ 0.00349 -0.00062 0.00000 0.00000 -0.23013 25 4XX 0.00199 -0.00322 0.00000 0.00000 0.00276 26 4YY 0.00185 -0.00299 0.00000 0.00000 0.00105 27 4ZZ -0.00969 0.02487 0.00000 0.00000 -0.04027 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03073 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02822 0.00000 6 7 8 9 10 6 3S 0.69343 7 3PX 0.00000 0.42584 8 3PY 0.00000 0.00000 0.15965 9 3PZ 0.12202 0.00000 0.00000 0.11598 10 4XX -0.00948 0.00000 0.00000 0.00013 0.00032 11 4YY 0.00393 0.00000 0.00000 0.00106 0.00008 12 4ZZ -0.01590 0.00000 0.00000 -0.02030 -0.00026 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01071 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01744 0.00000 0.00000 16 2 O 1S 0.04590 0.00000 0.00000 -0.00349 0.00199 17 2S -0.13146 0.00000 0.00000 0.00062 -0.00322 18 2PX 0.00000 -0.13613 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.25829 0.00000 0.00000 20 2PZ -0.07060 0.00000 0.00000 -0.23013 -0.00276 21 3S -0.16707 0.00000 0.00000 0.07782 -0.00098 22 3PX 0.00000 -0.12218 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.15965 0.00000 0.00000 24 3PZ -0.07782 0.00000 0.00000 -0.11371 -0.00054 25 4XX -0.00098 0.00000 0.00000 0.00054 0.00012 26 4YY -0.00280 0.00000 0.00000 0.00069 0.00003 27 4ZZ 0.00940 0.00000 0.00000 -0.01903 -0.00062 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01880 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01744 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00014 12 4ZZ -0.00016 0.00493 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00149 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00191 16 2 O 1S 0.00185 -0.00969 0.00000 0.00000 0.00000 17 2S -0.00299 0.02487 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03073 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02822 20 2PZ -0.00105 0.04027 0.00000 0.00000 0.00000 21 3S -0.00280 0.00940 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01880 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01744 24 3PZ -0.00069 0.01903 0.00000 0.00000 0.00000 25 4XX 0.00003 -0.00062 0.00000 0.00000 0.00000 26 4YY -0.00003 -0.00007 0.00000 0.00000 0.00000 27 4ZZ -0.00007 0.00409 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 -0.00137 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00191 16 17 18 19 20 16 2 O 1S 2.08198 17 2S -0.20373 0.59832 18 2PX 0.00000 0.00000 0.99624 19 2PY 0.00000 0.00000 0.00000 0.41786 20 2PZ 0.04480 -0.07829 0.00000 0.00000 0.51114 21 3S -0.24517 0.60750 0.00000 0.00000 -0.26589 22 3PX 0.00000 0.00000 0.64923 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.25829 0.00000 24 3PZ 0.02196 -0.03851 0.00000 0.00000 0.24017 25 4XX -0.01011 -0.01076 0.00000 0.00000 -0.00088 26 4YY -0.01592 0.00254 0.00000 0.00000 -0.00263 27 4ZZ -0.01497 0.00291 0.00000 0.00000 0.04597 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01913 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02822 0.00000 21 22 23 24 25 21 3S 0.69343 22 3PX 0.00000 0.42584 23 3PY 0.00000 0.00000 0.15965 24 3PZ -0.12202 0.00000 0.00000 0.11598 25 4XX -0.00948 0.00000 0.00000 -0.00013 0.00032 26 4YY 0.00393 0.00000 0.00000 -0.00106 0.00008 27 4ZZ -0.01590 0.00000 0.00000 0.02030 -0.00026 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01071 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01744 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00014 27 4ZZ -0.00016 0.00493 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00149 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00191 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08198 2 2S -0.04761 0.59832 3 2PX 0.00000 0.00000 0.99624 4 2PY 0.00000 0.00000 0.00000 0.41786 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51114 6 3S -0.04101 0.46391 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32560 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12954 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12045 10 4XX -0.00034 -0.00589 0.00000 0.00000 0.00000 11 4YY -0.00053 0.00139 0.00000 0.00000 0.00000 12 4ZZ -0.00050 0.00159 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00002 0.00000 0.00000 -0.00013 17 2S 0.00002 -0.00193 0.00000 0.00000 0.00804 18 2PX 0.00000 0.00000 -0.00321 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01039 0.00000 20 2PZ -0.00013 0.00804 0.00000 0.00000 0.06543 21 3S 0.00151 -0.02718 0.00000 0.00000 -0.01184 22 3PX 0.00000 0.00000 -0.01761 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03342 0.00000 24 3PZ 0.00029 -0.00026 0.00000 0.00000 0.05073 25 4XX 0.00000 -0.00011 0.00000 0.00000 -0.00014 26 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00005 27 4ZZ -0.00034 0.00666 0.00000 0.00000 0.01286 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00374 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00343 0.00000 6 7 8 9 10 6 3S 0.69343 7 3PX 0.00000 0.42584 8 3PY 0.00000 0.00000 0.15965 9 3PZ 0.00000 0.00000 0.00000 0.11598 10 4XX -0.00663 0.00000 0.00000 0.00000 0.00032 11 4YY 0.00275 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.01111 0.00000 0.00000 0.00000 -0.00009 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 0.00151 0.00000 0.00000 0.00029 0.00000 17 2S -0.02718 0.00000 0.00000 -0.00026 -0.00011 18 2PX 0.00000 -0.01761 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.03342 0.00000 0.00000 20 2PZ -0.01184 0.00000 0.00000 0.05073 -0.00014 21 3S -0.07212 0.00000 0.00000 -0.04355 -0.00020 22 3PX 0.00000 -0.05275 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06892 0.00000 0.00000 24 3PZ -0.04355 0.00000 0.00000 0.03338 -0.00021 25 4XX -0.00020 0.00000 0.00000 -0.00021 0.00001 26 4YY -0.00056 0.00000 0.00000 -0.00027 0.00000 27 4ZZ 0.00346 0.00000 0.00000 0.00861 -0.00010 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00424 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00393 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00014 12 4ZZ -0.00005 0.00493 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00149 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00191 16 2 O 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 17 2S -0.00010 0.00666 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00374 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00343 20 2PZ -0.00005 0.01286 0.00000 0.00000 0.00000 21 3S -0.00056 0.00346 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00424 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00393 24 3PZ -0.00027 0.00861 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 26 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00001 0.00202 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 0.00045 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 16 17 18 19 20 16 2 O 1S 2.08198 17 2S -0.04761 0.59832 18 2PX 0.00000 0.00000 0.99624 19 2PY 0.00000 0.00000 0.00000 0.41786 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.51114 21 3S -0.04101 0.46391 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.32560 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12954 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12045 25 4XX -0.00034 -0.00589 0.00000 0.00000 0.00000 26 4YY -0.00053 0.00139 0.00000 0.00000 0.00000 27 4ZZ -0.00050 0.00159 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 0.69343 22 3PX 0.00000 0.42584 23 3PY 0.00000 0.00000 0.15965 24 3PZ 0.00000 0.00000 0.00000 0.11598 25 4XX -0.00663 0.00000 0.00000 0.00000 0.00032 26 4YY 0.00275 0.00000 0.00000 0.00000 0.00003 27 4ZZ -0.01111 0.00000 0.00000 0.00000 -0.00009 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 0.00014 27 4ZZ -0.00005 0.00493 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00149 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00191 Gross orbital populations: 1 1 1 O 1S 1.99333 2 2S 0.99685 3 2PX 1.30475 4 2PY 0.59464 5 2PZ 0.75649 6 3S 0.95087 7 3PX 0.68532 8 3PY 0.39546 9 3PZ 0.28517 10 4XX -0.01334 11 4YY 0.00273 12 4ZZ 0.02791 13 4XY 0.00000 14 4XZ 0.00993 15 4YZ 0.00990 16 2 O 1S 1.99333 17 2S 0.99685 18 2PX 1.30475 19 2PY 0.59464 20 2PZ 0.75649 21 3S 0.95087 22 3PX 0.68532 23 3PY 0.39546 24 3PZ 0.28517 25 4XX -0.01334 26 4YY 0.00273 27 4ZZ 0.02791 28 4XY 0.00000 29 4XZ 0.00993 30 4YZ 0.00990 Condensed to atoms (all electrons): 1 2 1 O 7.872232 0.127768 2 O 0.127768 7.872232 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): = 47.2434 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= -10.8494 YY= -9.1231 ZZ= -10.0951 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8268 YY= 0.8994 ZZ= -0.0726 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= -7.4297 YYYY= -5.8227 ZZZZ= -31.2674 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.2087 XXZZ= -7.3075 YYZZ= -5.9430 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.565707678012D+01 E-N=-4.058656799472D+02 KE= 1.487268303527D+02 Symmetry AG KE= 6.898590001253D+01 Symmetry B1G KE= 1.276135764403D-34 Symmetry B2G KE= 5.839720036399D+00 Symmetry B3G KE= 1.905828465318D-32 Symmetry AU KE= 2.550618290205D-34 Symmetry B1U KE= 6.483950227650D+01 Symmetry B2U KE= 4.476747878070D+00 Symmetry B3U KE= 4.584960149188D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.317068 29.042156 2 (SGU)--O -19.316908 29.041351 3 (SGG)--O -1.201059 2.781142 4 (SGU)--O -0.828476 3.378400 5 (SGG)--O -0.517886 2.669652 6 (PIU)--O -0.481933 2.238374 7 (PIU)--O -0.477496 2.292480 8 (PIG)--O -0.279074 2.919860 9 (PIG)--V -0.209623 2.852843 10 (SGU)--V 0.091430 3.848575 11 (SGG)--V 0.678360 1.874354 12 (SGU)--V 0.719190 2.746210 13 (PIU)--V 0.794963 3.485720 14 (PIU)--V 0.810930 3.434831 15 (SGG)--V 0.896257 2.782642 16 (PIG)--V 0.913238 3.260149 17 (PIG)--V 0.925452 3.193227 18 (SGU)--V 1.245327 2.333288 19 (PIU)--V 1.448922 2.646044 20 (PIU)--V 1.478228 2.642827 21 (DLTG)--V 1.578811 2.647400 22 (DLTG)--V 1.580486 2.648365 23 (DLTU)--V 1.880266 2.980226 24 (DLTU)--V 1.882124 2.980808 25 (SGG)--V 2.192314 4.226749 26 (PIG)--V 2.426161 3.641033 27 (PIG)--V 2.455906 3.640938 28 (SGU)--V 2.857159 4.469367 29 (SGG)--V 3.145119 9.188721 30 (SGU)--V 3.476657 9.668705 Total kinetic energy from orbitals= 1.487268303527D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: O2 optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99996 -19.19632 2 O 1 S Val( 2S) 1.86257 -1.00259 3 O 1 S Ryd( 3S) 0.00822 0.97899 4 O 1 S Ryd( 4S) 0.00000 3.20472 5 O 1 px Val( 2p) 1.99627 -0.37534 6 O 1 px Ryd( 3p) 0.00184 0.86911 7 O 1 py Val( 2p) 0.99748 -0.34144 8 O 1 py Ryd( 3p) 0.00006 0.85418 9 O 1 pz Val( 2p) 1.12422 -0.31789 10 O 1 pz Ryd( 3p) 0.00261 0.92305 11 O 1 dxy Ryd( 3d) 0.00000 1.72954 12 O 1 dxz Ryd( 3d) 0.00189 1.96320 13 O 1 dyz Ryd( 3d) 0.00247 1.93312 14 O 1 dx2y2 Ryd( 3d) 0.00010 1.73126 15 O 1 dz2 Ryd( 3d) 0.00232 2.47029 16 O 2 S Cor( 1S) 1.99996 -19.19632 17 O 2 S Val( 2S) 1.86257 -1.00259 18 O 2 S Ryd( 3S) 0.00822 0.97899 19 O 2 S Ryd( 4S) 0.00000 3.20472 20 O 2 px Val( 2p) 1.99627 -0.37534 21 O 2 px Ryd( 3p) 0.00184 0.86911 22 O 2 py Val( 2p) 0.99748 -0.34144 23 O 2 py Ryd( 3p) 0.00006 0.85418 24 O 2 pz Val( 2p) 1.12422 -0.31789 25 O 2 pz Ryd( 3p) 0.00261 0.92305 26 O 2 dxy Ryd( 3d) 0.00000 1.72954 27 O 2 dxz Ryd( 3d) 0.00189 1.96320 28 O 2 dyz Ryd( 3d) 0.00247 1.93312 29 O 2 dx2y2 Ryd( 3d) 0.00010 1.73126 30 O 2 dz2 Ryd( 3d) 0.00232 2.47029 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99996 5.98053 0.01951 8.00000 O 2 0.00000 1.99996 5.98053 0.01951 8.00000 ======================================================================= * Total * 0.00000 3.99992 11.96106 0.03901 16.00000 Natural Population -------------------------------------------------------- Core 3.99992 ( 99.9981% of 4) Valence 11.96106 ( 99.6755% of 12) Natural Minimal Basis 15.96099 ( 99.7562% of 16) Natural Rydberg Basis 0.03901 ( 0.2438% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.86)2p( 4.12)3S( 0.01)3d( 0.01) O 2 [core]2S( 1.86)2p( 4.12)3S( 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 15.99496 0.00504 2 2 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99992 ( 99.998% of 4) Valence Lewis 11.99504 ( 99.959% of 12) ================== ============================ Total Lewis 15.99496 ( 99.968% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.00504 ( 0.032% of 16) ================== ============================ Total non-Lewis 0.00504 ( 0.032% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 14.32%)p 5.97( 85.45%)d 0.02( 0.23%) 0.0000 -0.3682 0.0872 0.0001 0.0000 0.0000 0.0000 0.0000 0.9231 -0.0494 0.0000 0.0000 0.0000 0.0035 -0.0477 ( 50.00%) 0.7071* O 2 s( 14.32%)p 5.97( 85.45%)d 0.02( 0.23%) 0.0000 -0.3682 0.0872 0.0001 0.0000 0.0000 0.0000 0.0000 -0.9231 0.0494 0.0000 0.0000 0.0000 0.0035 -0.0477 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0076 0.0000 0.0000 0.0000 0.0000 -0.0497 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0076 0.0000 0.0000 0.0000 0.0000 0.0497 0.0000 0.0000 3. (1.99996) 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. (1.99996) 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. (1.99983) LP ( 1) O 1 s( 86.39%)p 0.16( 13.61%)d 0.00( 0.01%) 0.0000 0.9293 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.3689 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0037 6. (1.99769) LP ( 2) O 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0186 0.0000 0.0000 0.0000 7. (1.99983) LP ( 1) O 2 s( 86.39%)p 0.16( 13.61%)d 0.00( 0.01%) 0.0000 0.9293 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3689 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0037 8. (1.99769) LP ( 2) O 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 0.0000 0.0000 0.0000 9. (0.00231) RY*( 1) O 1 s( 0.00%)p 1.00( 48.17%)d 1.08( 51.83%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.6940 0.0000 0.0000 0.0000 0.0000 0.0000 0.7200 0.0000 0.0000 0.0000 10. (0.00019) RY*( 2) O 1 s( 9.86%)p 8.94( 88.16%)d 0.20( 1.97%) 0.0000 0.0197 0.2873 -0.1252 0.0000 0.0000 0.0000 0.0000 -0.0621 -0.9369 0.0000 0.0000 0.0000 -0.0135 0.1398 11. (0.00001) RY*( 3) O 1 s( 16.10%)p 0.06( 0.99%)d 5.15( 82.91%) 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( 81.70%)p 0.14( 11.19%)d 0.09( 7.11%) 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( 91.44%)p 0.01( 0.57%)d 0.09( 7.99%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 17. (0.00000) RY*( 9) O 1 s( 0.19%)p 0.15( 0.03%)d99.99( 99.78%) 18. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00( 51.87%)d 0.93( 48.13%) 19. (0.00231) RY*( 1) O 2 s( 0.00%)p 1.00( 48.17%)d 1.08( 51.83%) 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.6940 0.0000 0.0000 0.0000 0.0000 0.0000 0.7200 0.0000 0.0000 0.0000 20. (0.00019) RY*( 2) O 2 s( 9.86%)p 8.94( 88.16%)d 0.20( 1.97%) 0.0000 0.0197 0.2873 -0.1252 0.0000 0.0000 0.0000 0.0000 0.0621 0.9369 0.0000 0.0000 0.0000 -0.0135 0.1398 21. (0.00001) RY*( 3) O 2 s( 16.10%)p 0.06( 0.99%)d 5.15( 82.91%) 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( 81.70%)p 0.14( 11.19%)d 0.09( 7.11%) 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( 91.44%)p 0.01( 0.57%)d 0.09( 7.99%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 27. (0.00000) RY*( 9) O 2 s( 0.19%)p 0.15( 0.03%)d99.99( 99.78%) 28. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00( 51.87%)d 0.93( 48.13%) 29. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 14.32%)p 5.97( 85.45%)d 0.02( 0.23%) ( 50.00%) -0.7071* O 2 s( 14.32%)p 5.97( 85.45%)d 0.02( 0.23%) 30. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 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 6. LP ( 2) O 1 / 19. RY*( 1) O 2 2.58 1.77 0.060 8. LP ( 2) O 2 / 9. RY*( 1) O 1 2.58 1.77 0.060 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2) 1. BD ( 1) O 1 - O 2 2.00000 -0.91333 2. BD ( 2) O 1 - O 2 2.00000 -0.48193 3. CR ( 1) O 1 1.99996 -19.19636 4. CR ( 1) O 2 1.99996 -19.19636 5. LP ( 1) O 1 1.99983 -0.93702 6. LP ( 2) O 1 1.99769 -0.37623 19(v) 7. LP ( 1) O 2 1.99983 -0.93702 8. LP ( 2) O 2 1.99769 -0.37623 9(v) 9. RY*( 1) O 1 0.00231 1.39321 10. RY*( 2) O 1 0.00019 1.14373 11. RY*( 3) O 1 0.00001 2.28213 12. RY*( 4) O 1 0.00000 0.85466 13. RY*( 5) O 1 0.00000 1.07657 14. RY*( 6) O 1 0.00000 1.72954 15. RY*( 7) O 1 0.00000 3.04017 16. RY*( 8) O 1 0.00000 1.93161 17. RY*( 9) O 1 0.00000 1.74698 18. RY*( 10) O 1 0.00000 1.44000 19. RY*( 1) O 2 0.00231 1.39321 20. RY*( 2) O 2 0.00019 1.14373 21. RY*( 3) O 2 0.00001 2.28213 22. RY*( 4) O 2 0.00000 0.85466 23. RY*( 5) O 2 0.00000 1.07657 24. RY*( 6) O 2 0.00000 1.72954 25. RY*( 7) O 2 0.00000 3.04017 26. RY*( 8) O 2 0.00000 1.93161 27. RY*( 9) O 2 0.00000 1.74698 28. RY*( 10) O 2 0.00000 1.44000 29. BD*( 1) O 1 - O 2 0.00000 0.18395 30. BD*( 2) O 1 - O 2 0.00000 -0.19888 ------------------------------- Total Lewis 15.99496 ( 99.9685%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00504 ( 0.0315%) ------------------------------- 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 0.112380610 0.000000000 0.000000000 2 8 -0.112380610 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.112380610 RMS 0.064882976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112380610 RMS 0.112380610 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 0.61931 ITU= 0 Eigenvalues --- 0.61931 RFO step: Lambda=-1.97619803D-02 EMin= 6.19313727D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12434378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.38D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49444 -0.11238 0.00000 -0.17585 -0.17585 2.31859 Item Value Threshold Converged? Maximum Force 0.112381 0.000450 NO RMS Force 0.112381 0.000300 NO Maximum Displacement 0.087924 0.001800 NO RMS Displacement 0.124344 0.001200 NO Predicted change in Energy=-1.018654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.012996 0.642857 0.000000 2 8 0 -1.786051 0.642857 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.613472 2 8 0 0.000000 0.000000 -0.613472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 41.9773627 41.9773627 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 27.6029848717 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= 1.06D-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: "\\icnas4.cc.ic.ac.uk\as6115\1styearlab\O2.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=995001. 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) = -150.257252136 A.U. after 9 cycles NFock= 9 Conv=0.59D-09 -V/T= 2.0086 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 0.016345477 0.000000000 0.000000000 2 8 -0.016345477 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016345477 RMS 0.009437065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016345477 RMS 0.016345477 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.23D-02 DEPred=-1.02D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 5.0454D-01 5.2755D-01 Trust test= 1.21D+00 RLast= 1.76D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.54612 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.54612 RFO step: Lambda= 0.00000000D+00 EMin= 5.46123754D-01 Quartic linear search produced a step of 0.12018. Iteration 1 RMS(Cart)= 0.01494334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31859 -0.01635 -0.02113 0.00000 -0.02113 2.29746 Item Value Threshold Converged? Maximum Force 0.016345 0.000450 NO RMS Force 0.016345 0.000300 NO Maximum Displacement 0.010567 0.001800 NO RMS Displacement 0.014943 0.001200 NO Predicted change in Energy=-2.234789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.007405 0.642857 0.000000 2 8 0 -1.791643 0.642857 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607881 2 8 0 0.000000 0.000000 -0.607881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7531692 42.7531692 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 27.8568900111 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: "\\icnas4.cc.ic.ac.uk\as6115\1styearlab\O2.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=995001. 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) = -150.257424305 A.U. after 6 cycles NFock= 6 Conv=0.36D-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 -0.000273467 0.000000000 0.000000000 2 8 0.000273467 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273467 RMS 0.000157886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000273467 RMS 0.000273467 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.72D-04 DEPred=-2.23D-04 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 8.4853D-01 6.3399D-02 Trust test= 7.70D-01 RLast= 2.11D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.78639 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.78639 RFO step: Lambda= 0.00000000D+00 EMin= 7.86394799D-01 Quartic linear search produced a step of -0.01583. Iteration 1 RMS(Cart)= 0.00023652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29746 0.00027 0.00033 0.00000 0.00033 2.29779 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000273 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-4.747960D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2158 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.007405 0.642857 0.000000 2 8 0 -1.791643 0.642857 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607881 2 8 0 0.000000 0.000000 -0.607881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7531692 42.7531692 ********************************************************************** 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 -- -19.30733 -19.30709 -1.27684 -0.79813 -0.53154 Alpha occ. eigenvalues -- -0.51535 -0.50762 -0.25009 Alpha virt. eigenvalues -- -0.17920 0.21234 0.67695 0.71504 0.79233 Alpha virt. eigenvalues -- 0.80966 0.86016 0.91525 0.92700 1.28467 Alpha virt. eigenvalues -- 1.48370 1.51456 1.53769 1.53943 1.92379 Alpha virt. eigenvalues -- 1.92569 2.41056 2.53705 2.56728 2.80543 Alpha virt. eigenvalues -- 3.17190 3.50556 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.30733 -19.30709 -1.27684 -0.79813 -0.53154 1 1 O 1S 0.70224 0.70209 -0.15141 -0.16566 -0.06253 2 2S 0.01911 0.01801 0.35371 0.38982 0.11636 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 -0.18286 0.13219 0.46815 6 3S 0.00494 0.00927 0.22363 0.47794 0.29216 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00039 -0.00178 -0.04683 0.03325 0.22150 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 -0.01815 -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 0.16566 -0.06253 17 2S 0.01911 -0.01801 0.35371 -0.38982 0.11636 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 0.18286 0.13219 -0.46815 21 3S 0.00494 -0.00927 0.22363 -0.47794 0.29216 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00039 -0.00178 0.04683 0.03325 -0.22150 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 0.01815 -0.03580 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 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0.00004 12 4ZZ -0.01653 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 -0.03695 0.00000 0.00000 0.00348 -0.00027 18 2PX 0.00000 -0.02814 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.03901 0.00000 0.00000 20 2PZ -0.01240 0.00000 0.00000 0.04438 -0.00028 21 3S -0.09132 0.00000 0.00000 -0.04493 -0.00048 22 3PX 0.00000 -0.08473 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 0.02091 -0.00031 25 4XX -0.00048 0.00000 0.00000 -0.00031 0.00002 26 4YY -0.00099 0.00000 0.00000 -0.00037 0.00000 27 4ZZ 0.00465 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 0.01017 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00632 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00579 20 2PZ -0.00011 0.01517 0.00000 0.00000 0.00000 21 3S -0.00099 0.00465 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 2.08068 17 2S -0.04643 0.58260 18 2PX 0.00000 0.00000 1.00556 19 2PY 0.00000 0.00000 0.00000 0.41867 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54015 21 3S -0.04059 0.45767 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.33364 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12316 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11701 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 0.72780 22 3PX 0.00000 0.44755 23 3PY 0.00000 0.00000 0.14404 24 3PZ 0.00000 0.00000 0.00000 0.10473 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 -0.01653 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 0.98026 3 2PX 1.31167 4 2PY 0.60391 5 2PZ 0.81154 6 3S 0.94535 7 3PX 0.67374 8 3PY 0.38175 9 3PZ 0.25283 10 4XX -0.01355 11 4YY 0.00277 12 4ZZ 0.02763 13 4XY 0.00000 14 4XZ 0.01458 15 4YZ 0.01435 16 2 O 1S 1.99318 17 2S 0.98026 18 2PX 1.31167 19 2PY 0.60391 20 2PZ 0.81154 21 3S 0.94535 22 3PX 0.67374 23 3PY 0.38175 24 3PZ 0.25283 25 4XX -0.01355 26 4YY 0.00277 27 4ZZ 0.02763 28 4XY 0.00000 29 4XZ 0.01458 30 4YZ 0.01435 Condensed to atoms (all electrons): 1 2 1 O 7.901752 0.098248 2 O 0.098248 7.901752 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): = 43.4042 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= -10.7087 YY= -8.9745 ZZ= -10.2989 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7147 YY= 1.0195 ZZ= -0.3049 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= -7.2750 YYYY= -5.6459 ZZZZ= -27.8424 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1534 XXZZ= -6.6125 YYZZ= -5.3239 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785689001111D+01 E-N=-4.103906033253D+02 KE= 1.490177404922D+02 Symmetry AG KE= 6.923963372000D+01 Symmetry B1G KE= 1.898570605102D-34 Symmetry B2G KE= 5.933194537864D+00 Symmetry B3G KE= 1.386306929162D-32 Symmetry AU KE= 4.121379763574D-34 Symmetry B1U KE= 6.475476759058D+01 Symmetry B2U KE= 4.494887205808D+00 Symmetry B3U KE= 4.595257437933D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.307330 29.039965 2 (SGU)--O -19.307091 29.036911 3 (SGG)--O -1.276845 2.862975 4 (SGU)--O -0.798131 3.340472 5 (SGG)--O -0.531544 2.716877 6 (PIU)--O -0.515350 2.247444 7 (PIU)--O -0.507624 2.297629 8 (PIG)--O -0.250093 2.966597 9 (PIG)--V -0.179198 2.896010 10 (SGU)--V 0.212336 3.894704 11 (SGG)--V 0.676949 1.854952 12 (SGU)--V 0.715039 2.863402 13 (PIU)--V 0.792327 3.375909 14 (PIU)--V 0.809659 3.333937 15 (SGG)--V 0.860161 2.640241 16 (PIG)--V 0.915251 3.261871 17 (PIG)--V 0.926999 3.191465 18 (SGU)--V 1.284667 2.405545 19 (PIU)--V 1.483696 2.811851 20 (PIU)--V 1.514557 2.803638 21 (DLTG)--V 1.537689 2.617580 22 (DLTG)--V 1.539435 2.618362 23 (DLTU)--V 1.923790 3.032680 24 (DLTU)--V 1.925688 3.033431 25 (SGG)--V 2.410559 4.338875 26 (PIG)--V 2.537055 3.751331 27 (PIG)--V 2.567283 3.751150 28 (SGU)--V 2.805432 4.891670 29 (SGG)--V 3.171903 9.314954 30 (SGU)--V 3.505557 9.742418 Total kinetic energy from orbitals= 1.490177404922D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: O2 optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99994 -19.16337 2 O 1 S Val( 2S) 1.80808 -0.98126 3 O 1 S Ryd( 3S) 0.01246 0.97256 4 O 1 S Ryd( 4S) 0.00000 3.21789 5 O 1 px Val( 2p) 1.99302 -0.37362 6 O 1 px Ryd( 3p) 0.00424 0.87049 7 O 1 py Val( 2p) 0.99646 -0.34017 8 O 1 py Ryd( 3p) 0.00000 0.85499 9 O 1 pz Val( 2p) 1.17293 -0.31071 10 O 1 pz Ryd( 3p) 0.00428 0.91080 11 O 1 dxy Ryd( 3d) 0.00000 1.73074 12 O 1 dxz Ryd( 3d) 0.00274 2.03353 13 O 1 dyz Ryd( 3d) 0.00353 2.00208 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73248 15 O 1 dz2 Ryd( 3d) 0.00221 2.56500 16 O 2 S Cor( 1S) 1.99994 -19.16337 17 O 2 S Val( 2S) 1.80808 -0.98126 18 O 2 S Ryd( 3S) 0.01246 0.97256 19 O 2 S Ryd( 4S) 0.00000 3.21789 20 O 2 px Val( 2p) 1.99302 -0.37362 21 O 2 px Ryd( 3p) 0.00424 0.87049 22 O 2 py Val( 2p) 0.99646 -0.34017 23 O 2 py Ryd( 3p) 0.00000 0.85499 24 O 2 pz Val( 2p) 1.17293 -0.31071 25 O 2 pz Ryd( 3p) 0.00428 0.91080 26 O 2 dxy Ryd( 3d) 0.00000 1.73074 27 O 2 dxz Ryd( 3d) 0.00274 2.03353 28 O 2 dyz Ryd( 3d) 0.00353 2.00208 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73248 30 O 2 dz2 Ryd( 3d) 0.00221 2.56500 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99994 5.97049 0.02958 8.00000 O 2 0.00000 1.99994 5.97049 0.02958 8.00000 ======================================================================= * Total * 0.00000 3.99987 11.94098 0.05915 16.00000 Natural Population -------------------------------------------------------- Core 3.99987 ( 99.9968% of 4) Valence 11.94098 ( 99.5081% of 12) Natural Minimal Basis 15.94085 ( 99.6303% of 16) Natural Rydberg Basis 0.05915 ( 0.3697% 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 15.98995 0.01005 2 2 0 4 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99987 ( 99.997% of 4) Valence Lewis 11.99008 ( 99.917% of 12) ================== ============================ Total Lewis 15.98995 ( 99.937% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01005 ( 0.063% of 16) ================== ============================ Total non-Lewis 0.01005 ( 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( 19.95%)p 4.00( 79.84%)d 0.01( 0.21%) 0.0000 -0.4342 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 0.8913 -0.0627 0.0000 0.0000 0.0000 0.0042 -0.0458 ( 50.00%) 0.7071* O 2 s( 19.95%)p 4.00( 79.84%)d 0.01( 0.21%) 0.0000 -0.4342 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8913 0.0627 0.0000 0.0000 0.0000 0.0042 -0.0458 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0595 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 0.0595 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( 81.06%)p 0.23( 18.93%)d 0.00( 0.01%) 0.0000 0.9000 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 0.4351 -0.0009 0.0000 0.0000 0.0000 -0.0066 -0.0070 6. (1.99558) 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 0.0276 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( 81.06%)p 0.23( 18.93%)d 0.00( 0.01%) 0.0000 0.9000 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4351 0.0009 0.0000 0.0000 0.0000 -0.0066 -0.0070 8. (1.99558) 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 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.0000 0.0000 0.0000 9. (0.00442) RY*( 1) O 1 s( 0.00%)p 1.00( 61.73%)d 0.62( 38.27%) 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7856 0.0000 0.0000 0.0000 0.0000 0.0000 0.6187 0.0000 0.0000 0.0000 10. (0.00059) RY*( 2) O 1 s( 41.16%)p 1.43( 58.83%)d 0.00( 0.01%) 0.0000 0.0349 0.6372 -0.0663 0.0000 0.0000 0.0000 0.0000 -0.1109 -0.7590 0.0000 0.0000 0.0000 -0.0083 0.0043 11. (0.00000) RY*( 3) O 1 s( 58.06%)p 0.72( 41.94%)d 0.00( 0.00%) 12. (0.00001) RY*( 4) O 1 s( 0.02%)p 9.64( 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( 38.33%)d 1.61( 61.67%) 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. (0.00442) RY*( 1) O 2 s( 0.00%)p 1.00( 61.73%)d 0.62( 38.27%) 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7856 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6187 0.0000 0.0000 0.0000 20. (0.00059) RY*( 2) O 2 s( 41.16%)p 1.43( 58.83%)d 0.00( 0.01%) 0.0000 0.0349 0.6372 -0.0663 0.0000 0.0000 0.0000 0.0000 0.1109 0.7590 0.0000 0.0000 0.0000 -0.0083 0.0043 21. (0.00000) RY*( 3) O 2 s( 58.06%)p 0.72( 41.94%)d 0.00( 0.00%) 22. (0.00001) RY*( 4) O 2 s( 0.02%)p 9.64( 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( 38.33%)d 1.61( 61.67%) 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( 19.95%)p 4.00( 79.84%)d 0.01( 0.21%) ( 50.00%) -0.7071* O 2 s( 19.95%)p 4.00( 79.84%)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 0.123 4. CR ( 1) O 2 / 10. RY*( 2) O 1 0.93 20.23 0.123 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 4.61 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 4.61 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 -1.08754 2. BD ( 2) O 1 - O 2 2.00000 -0.51535 3. CR ( 1) O 1 1.99994 -19.16348 20(v) 4. CR ( 1) O 2 1.99994 -19.16348 10(v) 5. LP ( 1) O 1 1.99946 -0.90181 20(v) 6. LP ( 2) O 1 1.99558 -0.37520 19(v) 7. LP ( 1) O 2 1.99946 -0.90181 10(v) 8. LP ( 2) O 2 1.99558 -0.37520 9(v) 9. RY*( 1) O 1 0.00442 1.27552 10. RY*( 2) O 1 0.00059 1.06538 11. RY*( 3) O 1 0.00000 0.82488 12. RY*( 4) O 1 0.00001 2.56055 13. RY*( 5) O 1 0.00000 3.18911 14. RY*( 6) O 1 0.00000 1.73074 15. RY*( 7) O 1 0.00000 1.63007 16. RY*( 8) O 1 0.00000 1.99984 17. RY*( 9) O 1 0.00000 1.73268 18. RY*( 10) O 1 0.00000 0.85514 19. RY*( 1) O 2 0.00442 1.27552 20. RY*( 2) O 2 0.00059 1.06538 21. RY*( 3) O 2 0.00000 0.82488 22. RY*( 4) O 2 0.00001 2.56055 23. RY*( 5) O 2 0.00000 3.18911 24. RY*( 6) O 2 0.00000 1.73074 25. RY*( 7) O 2 0.00000 1.63007 26. RY*( 8) O 2 0.00000 1.99984 27. RY*( 9) O 2 0.00000 1.73268 28. RY*( 10) O 2 0.00000 0.85514 29. BD*( 1) O 1 - O 2 0.00000 0.35970 30. BD*( 2) O 1 - O 2 0.00000 -0.16084 ------------------------------- Total Lewis 15.98995 ( 99.9372%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01005 ( 0.0628%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-108|FOpt|RB3LYP|6-31G(d,p)|O2|AS6115|18-Feb -2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||O2 optimisation||0,1|O,-3.007404545,0.6428571 3,0.|O,-1.791642795,0.64285713,0.||Version=EM64W-G09RevD.01|HF=-150.25 74243|RMSD=3.639e-009|RMSF=1.579e-004|Dipole=0.,0.,0.|Quadrupole=-0.22 66703,0.7579961,-0.5313258,0.,0.,0.|PG=D*H [C*(O1.O1)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 16:17:53 2016. 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: "\\icnas4.cc.ic.ac.uk\as6115\1styearlab\O2.chk" --------------- O2 optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-3.007404545,0.64285713,0. O,0,-1.791642795,0.64285713,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2158 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 -3.007405 0.642857 0.000000 2 8 0 -1.791643 0.642857 0.000000 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607881 2 8 0 0.000000 0.000000 -0.607881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7531692 42.7531692 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 27.8568900111 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: "\\icnas4.cc.ic.ac.uk\as6115\1styearlab\O2.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=995001. 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) = -150.257424305 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 0.70894561D-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= 8.86D+00 1.53D+00. 6 vectors produced by pass 2 Test12= 2.93D-15 1.67D-08 XBig12= 8.43D-02 1.22D-01. 6 vectors produced by pass 3 Test12= 2.93D-15 1.67D-08 XBig12= 6.09D-04 1.52D-02. 6 vectors produced by pass 4 Test12= 2.93D-15 1.67D-08 XBig12= 5.93D-06 1.83D-03. 6 vectors produced by pass 5 Test12= 2.93D-15 1.67D-08 XBig12= 1.20D-08 4.78D-05. 1 vectors produced by pass 6 Test12= 2.93D-15 1.67D-08 XBig12= 9.36D-12 1.22D-06. 1 vectors produced by pass 7 Test12= 2.93D-15 1.67D-08 XBig12= 1.40D-14 4.81D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 6.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.30733 -19.30709 -1.27684 -0.79813 -0.53154 Alpha occ. eigenvalues -- -0.51535 -0.50762 -0.25009 Alpha virt. eigenvalues -- -0.17920 0.21234 0.67695 0.71504 0.79233 Alpha virt. eigenvalues -- 0.80966 0.86016 0.91525 0.92700 1.28467 Alpha virt. eigenvalues -- 1.48370 1.51456 1.53769 1.53943 1.92379 Alpha virt. eigenvalues -- 1.92569 2.41056 2.53705 2.56728 2.80543 Alpha virt. eigenvalues -- 3.17190 3.50556 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.30733 -19.30709 -1.27684 -0.79813 -0.53154 1 1 O 1S 0.70224 0.70209 -0.15141 -0.16566 -0.06253 2 2S 0.01911 0.01801 0.35371 0.38982 0.11636 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 -0.18286 0.13219 0.46815 6 3S 0.00494 0.00927 0.22363 0.47794 0.29216 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00039 -0.00178 -0.04683 0.03325 0.22150 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 -0.01815 -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 0.16566 -0.06253 17 2S 0.01911 -0.01801 0.35371 -0.38982 0.11636 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 0.18286 0.13219 -0.46815 21 3S 0.00494 -0.00927 0.22363 -0.47794 0.29216 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00039 -0.00178 0.04683 0.03325 -0.22150 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 0.01815 -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 -- -0.51535 -0.50762 -0.25009 -0.17920 0.21234 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09077 2 2S 0.00000 0.00000 0.00000 0.00000 0.24215 3 2PX 0.00000 0.46560 0.53479 0.00000 0.00000 4 2PY 0.45753 0.00000 0.00000 0.52470 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.52274 6 3S 0.00000 0.00000 0.00000 0.00000 1.05303 7 3PX 0.00000 0.26209 0.39381 0.00000 0.00000 8 3PY 0.26837 0.00000 0.00000 0.41071 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00606 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00605 11 4YY 0.00000 0.00000 0.00000 0.00000 0.01218 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00300 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03172 0.00626 0.00000 0.00000 15 4YZ -0.03628 0.00000 0.00000 0.00610 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.09077 17 2S 0.00000 0.00000 0.00000 0.00000 -0.24215 18 2PX 0.00000 0.46560 -0.53479 0.00000 0.00000 19 2PY 0.45753 0.00000 0.00000 -0.52470 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.52274 21 3S 0.00000 0.00000 0.00000 0.00000 -1.05303 22 3PX 0.00000 0.26209 -0.39381 0.00000 0.00000 23 3PY 0.26837 0.00000 0.00000 -0.41071 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00606 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00605 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.01218 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00300 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.03172 0.00626 0.00000 0.00000 30 4YZ 0.03628 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 0.71504 0.79233 0.80966 0.86016 1 1 O 1S -0.01695 0.00042 0.00000 0.00000 0.02152 2 2S -0.91893 -0.27168 0.00000 0.00000 0.03126 3 2PX 0.00000 0.00000 0.00000 0.65625 0.00000 4 2PY 0.00000 0.00000 0.66066 0.00000 0.00000 5 2PZ -0.10433 -0.54172 0.00000 0.00000 -0.53995 6 3S 1.39571 -0.61582 0.00000 0.00000 0.15256 7 3PX 0.00000 0.00000 0.00000 -0.63552 0.00000 8 3PY 0.00000 0.00000 -0.63285 0.00000 0.00000 9 3PZ 0.00703 1.43973 0.00000 0.00000 0.79545 10 4XX -0.26693 -0.05126 0.00000 0.00000 -0.05372 11 4YY -0.25808 -0.05103 0.00000 0.00000 -0.07087 12 4ZZ -0.35892 -0.36725 0.00000 0.00000 0.16589 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.06978 0.00000 15 4YZ 0.00000 0.00000 -0.07128 0.00000 0.00000 16 2 O 1S -0.01695 -0.00042 0.00000 0.00000 0.02152 17 2S -0.91893 0.27168 0.00000 0.00000 0.03126 18 2PX 0.00000 0.00000 0.00000 0.65625 0.00000 19 2PY 0.00000 0.00000 0.66066 0.00000 0.00000 20 2PZ 0.10433 -0.54172 0.00000 0.00000 0.53995 21 3S 1.39571 0.61582 0.00000 0.00000 0.15256 22 3PX 0.00000 0.00000 0.00000 -0.63552 0.00000 23 3PY 0.00000 0.00000 -0.63285 0.00000 0.00000 24 3PZ -0.00703 1.43973 0.00000 0.00000 -0.79545 25 4XX -0.26693 0.05126 0.00000 0.00000 -0.05372 26 4YY -0.25808 0.05103 0.00000 0.00000 -0.07087 27 4ZZ -0.35892 0.36725 0.00000 0.00000 0.16589 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.06978 0.00000 30 4YZ 0.00000 0.00000 0.07128 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.91525 0.92700 1.28467 1.48370 1.51456 1 1 O 1S 0.00000 0.00000 -0.07071 0.00000 0.00000 2 2S 0.00000 0.00000 -1.26661 0.00000 0.00000 3 2PX 0.00000 -0.63281 0.00000 0.00000 0.15184 4 2PY -0.64120 0.00000 0.00000 0.15714 0.00000 5 2PZ 0.00000 0.00000 0.20094 0.00000 0.00000 6 3S 0.00000 0.00000 4.83984 0.00000 0.00000 7 3PX 0.00000 1.06482 0.00000 0.00000 0.02126 8 3PY 1.05870 0.00000 0.00000 0.02236 0.00000 9 3PZ 0.00000 0.00000 -2.33133 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.33831 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.32465 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.27833 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00014 0.00000 0.00000 0.60545 15 4YZ -0.00048 0.00000 0.00000 0.60501 0.00000 16 2 O 1S 0.00000 0.00000 0.07071 0.00000 0.00000 17 2S 0.00000 0.00000 1.26661 0.00000 0.00000 18 2PX 0.00000 0.63281 0.00000 0.00000 0.15184 19 2PY 0.64120 0.00000 0.00000 0.15714 0.00000 20 2PZ 0.00000 0.00000 0.20094 0.00000 0.00000 21 3S 0.00000 0.00000 -4.83984 0.00000 0.00000 22 3PX 0.00000 -1.06482 0.00000 0.00000 0.02126 23 3PY -1.05870 0.00000 0.00000 0.02236 0.00000 24 3PZ 0.00000 0.00000 -2.33133 0.00000 0.00000 25 4XX 0.00000 0.00000 0.33831 0.00000 0.00000 26 4YY 0.00000 0.00000 0.32465 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.27833 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00014 0.00000 0.00000 -0.60545 30 4YZ -0.00048 0.00000 0.00000 -0.60501 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.53769 1.53943 1.92379 1.92569 2.41056 1 1 O 1S 0.00000 0.00453 0.00000 0.00573 0.04930 2 2S 0.00000 0.00620 0.00000 0.01371 0.48372 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.01190 0.00000 0.00311 -0.45079 6 3S 0.00000 -0.02807 0.00000 -0.12799 -0.54750 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 0.06064 0.45647 10 4XX 0.00000 -0.56334 0.00000 -0.63334 0.57993 11 4YY 0.00000 0.59306 0.00000 0.67282 0.56647 12 4ZZ 0.00000 0.00534 0.00000 -0.00142 -0.53846 13 4XY 0.66783 0.00000 0.75424 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 0.04930 17 2S 0.00000 0.00620 0.00000 -0.01371 0.48372 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.01190 0.00000 0.00311 0.45079 21 3S 0.00000 -0.02807 0.00000 0.12799 -0.54750 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 0.06064 -0.45647 25 4XX 0.00000 -0.56334 0.00000 0.63334 0.57993 26 4YY 0.00000 0.59306 0.00000 -0.67282 0.56647 27 4ZZ 0.00000 0.00534 0.00000 0.00142 -0.53846 28 4XY 0.66783 0.00000 -0.75424 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 -- 2.53705 2.56728 2.80543 3.17190 3.50556 1 1 O 1S 0.00000 0.00000 -0.03393 -0.28747 -0.34706 2 2S 0.00000 0.00000 -0.40305 0.51994 -0.01616 3 2PX 0.00000 -0.01079 0.00000 0.00000 0.00000 4 2PY -0.01103 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.54462 -0.07284 0.19180 6 3S 0.00000 0.00000 3.34896 1.42158 4.09725 7 3PX 0.00000 -0.49779 0.00000 0.00000 0.00000 8 3PY -0.49719 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.20565 -0.04667 -1.18429 10 4XX 0.00000 0.00000 -0.53298 -0.93738 -1.24188 11 4YY 0.00000 0.00000 -0.52040 -0.92863 -1.23001 12 4ZZ 0.00000 0.00000 1.43541 -0.86559 -1.02389 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.01446 0.00000 0.00000 0.00000 15 4YZ 1.01446 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.03393 -0.28747 0.34706 17 2S 0.00000 0.00000 0.40305 0.51994 0.01616 18 2PX 0.00000 0.01079 0.00000 0.00000 0.00000 19 2PY 0.01103 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.54462 0.07284 0.19180 21 3S 0.00000 0.00000 -3.34896 1.42158 -4.09725 22 3PX 0.00000 0.49779 0.00000 0.00000 0.00000 23 3PY 0.49719 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.20565 0.04667 -1.18429 25 4XX 0.00000 0.00000 0.53298 -0.93738 1.24188 26 4YY 0.00000 0.00000 0.52040 -0.92863 1.23001 27 4ZZ 0.00000 0.00000 -1.43541 -0.86559 1.02389 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.01446 0.00000 0.00000 0.00000 30 4YZ 1.01446 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08068 2 2S -0.19869 0.58260 3 2PX 0.00000 0.00000 1.00556 4 2PY 0.00000 0.00000 0.00000 0.41867 5 2PZ -0.04983 0.08257 0.00000 0.00000 0.54015 6 3S -0.24264 0.59933 0.00000 0.00000 0.31809 7 3PX 0.00000 0.00000 0.66527 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24557 0.00000 9 3PZ -0.02648 0.04429 0.00000 0.00000 0.23331 10 4XX -0.01034 -0.01076 0.00000 0.00000 0.00199 11 4YY -0.01625 0.00263 0.00000 0.00000 0.00417 12 4ZZ -0.01336 0.00049 0.00000 0.00000 -0.05037 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02283 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03320 0.00000 16 2 O 1S -0.00079 0.00906 0.00000 0.00000 0.04009 17 2S 0.00906 -0.02654 0.00000 0.00000 -0.12349 18 2PX 0.00000 0.00000 -0.13844 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41867 0.00000 20 2PZ -0.04009 0.12349 0.00000 0.00000 -0.47025 21 3S 0.04802 -0.14657 0.00000 0.00000 0.06541 22 3PX 0.00000 0.00000 -0.17715 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24557 0.00000 24 3PZ -0.00054 0.00742 0.00000 0.00000 -0.21572 25 4XX 0.00310 -0.00501 0.00000 0.00000 0.00378 26 4YY 0.00284 -0.00458 0.00000 0.00000 0.00157 27 4ZZ -0.01245 0.02913 0.00000 0.00000 -0.04079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03623 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03320 0.00000 6 7 8 9 10 6 3S 0.72780 7 3PX 0.00000 0.44755 8 3PY 0.00000 0.00000 0.14404 9 3PZ 0.14024 0.00000 0.00000 0.10473 10 4XX -0.00875 0.00000 0.00000 0.00031 0.00036 11 4YY 0.00503 0.00000 0.00000 0.00155 0.00011 12 4ZZ -0.02365 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 0.00054 0.00310 17 2S -0.14657 0.00000 0.00000 -0.00742 -0.00501 18 2PX 0.00000 -0.17715 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.24557 0.00000 0.00000 20 2PZ -0.06541 0.00000 0.00000 -0.21572 -0.00378 21 3S -0.18623 0.00000 0.00000 0.07674 -0.00199 22 3PX 0.00000 -0.17279 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.14404 0.00000 0.00000 24 3PZ -0.07674 0.00000 0.00000 -0.10030 -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 -0.01776 -0.00074 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02156 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 -0.01245 0.00000 0.00000 0.00000 17 2S -0.00458 0.02913 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03623 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03320 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 -0.02156 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01947 24 3PZ -0.00086 0.01776 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 2.08068 17 2S -0.19869 0.58260 18 2PX 0.00000 0.00000 1.00556 19 2PY 0.00000 0.00000 0.00000 0.41867 20 2PZ 0.04983 -0.08257 0.00000 0.00000 0.54015 21 3S -0.24264 0.59933 0.00000 0.00000 -0.31809 22 3PX 0.00000 0.00000 0.66527 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24557 0.00000 24 3PZ 0.02648 -0.04429 0.00000 0.00000 0.23331 25 4XX -0.01034 -0.01076 0.00000 0.00000 -0.00199 26 4YY -0.01625 0.00263 0.00000 0.00000 -0.00417 27 4ZZ -0.01336 0.00049 0.00000 0.00000 0.05037 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02283 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03320 0.00000 21 22 23 24 25 21 3S 0.72780 22 3PX 0.00000 0.44755 23 3PY 0.00000 0.00000 0.14404 24 3PZ -0.14024 0.00000 0.00000 0.10473 25 4XX -0.00875 0.00000 0.00000 -0.00031 0.00036 26 4YY 0.00503 0.00000 0.00000 -0.00155 0.00011 27 4ZZ -0.02365 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 2.08068 2 2S -0.04643 0.58260 3 2PX 0.00000 0.00000 1.00556 4 2PY 0.00000 0.00000 0.00000 0.41867 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54015 6 3S -0.04059 0.45767 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.33364 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12316 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11701 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 0.01660 18 2PX 0.00000 0.00000 -0.00571 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01728 0.00000 20 2PZ -0.00041 0.01660 0.00000 0.00000 0.09143 21 3S 0.00202 -0.03695 0.00000 0.00000 -0.01240 22 3PX 0.00000 0.00000 -0.02814 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03901 0.00000 24 3PZ -0.00005 0.00348 0.00000 0.00000 0.04438 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 0.01017 0.00000 0.00000 0.01517 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00632 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00579 0.00000 6 7 8 9 10 6 3S 0.72780 7 3PX 0.00000 0.44755 8 3PY 0.00000 0.00000 0.14404 9 3PZ 0.00000 0.00000 0.00000 0.10473 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 -0.01653 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 -0.03695 0.00000 0.00000 0.00348 -0.00027 18 2PX 0.00000 -0.02814 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.03901 0.00000 0.00000 20 2PZ -0.01240 0.00000 0.00000 0.04438 -0.00028 21 3S -0.09132 0.00000 0.00000 -0.04493 -0.00048 22 3PX 0.00000 -0.08473 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 0.02091 -0.00031 25 4XX -0.00048 0.00000 0.00000 -0.00031 0.00002 26 4YY -0.00099 0.00000 0.00000 -0.00037 0.00000 27 4ZZ 0.00465 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 0.01017 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00632 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00579 20 2PZ -0.00011 0.01517 0.00000 0.00000 0.00000 21 3S -0.00099 0.00465 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 2.08068 17 2S -0.04643 0.58260 18 2PX 0.00000 0.00000 1.00556 19 2PY 0.00000 0.00000 0.00000 0.41867 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54015 21 3S -0.04059 0.45767 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.33364 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12316 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11701 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 0.72780 22 3PX 0.00000 0.44755 23 3PY 0.00000 0.00000 0.14404 24 3PZ 0.00000 0.00000 0.00000 0.10473 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 -0.01653 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 0.98026 3 2PX 1.31167 4 2PY 0.60391 5 2PZ 0.81154 6 3S 0.94535 7 3PX 0.67374 8 3PY 0.38175 9 3PZ 0.25283 10 4XX -0.01355 11 4YY 0.00277 12 4ZZ 0.02763 13 4XY 0.00000 14 4XZ 0.01458 15 4YZ 0.01435 16 2 O 1S 1.99318 17 2S 0.98026 18 2PX 1.31167 19 2PY 0.60391 20 2PZ 0.81154 21 3S 0.94535 22 3PX 0.67374 23 3PY 0.38175 24 3PZ 0.25283 25 4XX -0.01355 26 4YY 0.00277 27 4ZZ 0.02763 28 4XY 0.00000 29 4XZ 0.01458 30 4YZ 0.01435 Condensed to atoms (all electrons): 1 2 1 O 7.901752 0.098248 2 O 0.098248 7.901752 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): = 43.4042 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= -10.7087 YY= -8.9745 ZZ= -10.2989 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7147 YY= 1.0195 ZZ= -0.3049 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= -7.2750 YYYY= -5.6459 ZZZZ= -27.8424 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1534 XXZZ= -6.6125 YYZZ= -5.3239 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785689001111D+01 E-N=-4.103906033503D+02 KE= 1.490177405035D+02 Symmetry AG KE= 6.923963372079D+01 Symmetry B1G KE= 1.898570603084D-34 Symmetry B2G KE= 5.933194547618D+00 Symmetry B3G KE= 1.378994724719D-32 Symmetry AU KE= 4.121379770847D-34 Symmetry B1U KE= 6.475476759022D+01 Symmetry B2U KE= 4.494887205983D+00 Symmetry B3U KE= 4.595257438837D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.307330 29.039965 2 (SGU)--O -19.307091 29.036911 3 (SGG)--O -1.276845 2.862975 4 (SGU)--O -0.798131 3.340472 5 (SGG)--O -0.531544 2.716877 6 (PIU)--O -0.515350 2.247444 7 (PIU)--O -0.507624 2.297629 8 (PIG)--O -0.250093 2.966597 9 (PIG)--V -0.179198 2.896010 10 (SGU)--V 0.212336 3.894704 11 (SGG)--V 0.676949 1.854952 12 (SGU)--V 0.715039 2.863402 13 (PIU)--V 0.792327 3.375909 14 (PIU)--V 0.809659 3.333937 15 (SGG)--V 0.860161 2.640241 16 (PIG)--V 0.915251 3.261871 17 (PIG)--V 0.926999 3.191465 18 (SGU)--V 1.284667 2.405545 19 (PIU)--V 1.483696 2.811851 20 (PIU)--V 1.514557 2.803638 21 (DLTG)--V 1.537689 2.617580 22 (DLTG)--V 1.539435 2.618362 23 (DLTU)--V 1.923790 3.032680 24 (DLTU)--V 1.925688 3.033431 25 (SGG)--V 2.410559 4.338875 26 (PIG)--V 2.537055 3.751331 27 (PIG)--V 2.567283 3.751150 28 (SGU)--V 2.805432 4.891670 29 (SGG)--V 3.171903 9.314954 30 (SGU)--V 3.505557 9.742418 Total kinetic energy from orbitals= 1.490177405035D+02 Exact polarizability: 3.765 0.000 4.451 0.000 0.000 11.361 Approx polarizability: 4.408 0.000 6.352 0.000 0.000 24.716 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: O2 optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99994 -19.16337 2 O 1 S Val( 2S) 1.80808 -0.98126 3 O 1 S Ryd( 3S) 0.01246 0.97256 4 O 1 S Ryd( 4S) 0.00000 3.21789 5 O 1 px Val( 2p) 1.99302 -0.37362 6 O 1 px Ryd( 3p) 0.00424 0.87049 7 O 1 py Val( 2p) 0.99646 -0.34017 8 O 1 py Ryd( 3p) 0.00000 0.85499 9 O 1 pz Val( 2p) 1.17293 -0.31071 10 O 1 pz Ryd( 3p) 0.00428 0.91080 11 O 1 dxy Ryd( 3d) 0.00000 1.73074 12 O 1 dxz Ryd( 3d) 0.00274 2.03353 13 O 1 dyz Ryd( 3d) 0.00353 2.00208 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73248 15 O 1 dz2 Ryd( 3d) 0.00221 2.56500 16 O 2 S Cor( 1S) 1.99994 -19.16337 17 O 2 S Val( 2S) 1.80808 -0.98126 18 O 2 S Ryd( 3S) 0.01246 0.97256 19 O 2 S Ryd( 4S) 0.00000 3.21789 20 O 2 px Val( 2p) 1.99302 -0.37362 21 O 2 px Ryd( 3p) 0.00424 0.87049 22 O 2 py Val( 2p) 0.99646 -0.34017 23 O 2 py Ryd( 3p) 0.00000 0.85499 24 O 2 pz Val( 2p) 1.17293 -0.31071 25 O 2 pz Ryd( 3p) 0.00428 0.91080 26 O 2 dxy Ryd( 3d) 0.00000 1.73074 27 O 2 dxz Ryd( 3d) 0.00274 2.03353 28 O 2 dyz Ryd( 3d) 0.00353 2.00208 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73248 30 O 2 dz2 Ryd( 3d) 0.00221 2.56500 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99994 5.97049 0.02958 8.00000 O 2 0.00000 1.99994 5.97049 0.02958 8.00000 ======================================================================= * Total * 0.00000 3.99987 11.94098 0.05915 16.00000 Natural Population -------------------------------------------------------- Core 3.99987 ( 99.9968% of 4) Valence 11.94098 ( 99.5081% of 12) Natural Minimal Basis 15.94085 ( 99.6303% of 16) Natural Rydberg Basis 0.05915 ( 0.3697% 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 15.98995 0.01005 2 2 0 4 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99987 ( 99.997% of 4) Valence Lewis 11.99008 ( 99.917% of 12) ================== ============================ Total Lewis 15.98995 ( 99.937% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01005 ( 0.063% of 16) ================== ============================ Total non-Lewis 0.01005 ( 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( 19.95%)p 4.00( 79.84%)d 0.01( 0.21%) 0.0000 -0.4342 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 0.8913 -0.0627 0.0000 0.0000 0.0000 0.0042 -0.0458 ( 50.00%) 0.7071* O 2 s( 19.95%)p 4.00( 79.84%)d 0.01( 0.21%) 0.0000 -0.4342 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8913 0.0627 0.0000 0.0000 0.0000 0.0042 -0.0458 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0595 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 0.0595 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( 81.06%)p 0.23( 18.93%)d 0.00( 0.01%) 0.0000 0.9000 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 0.4351 -0.0009 0.0000 0.0000 0.0000 -0.0066 -0.0070 6. (1.99558) 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 0.0276 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( 81.06%)p 0.23( 18.93%)d 0.00( 0.01%) 0.0000 0.9000 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4351 0.0009 0.0000 0.0000 0.0000 -0.0066 -0.0070 8. (1.99558) 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 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.0000 0.0000 0.0000 9. (0.00442) RY*( 1) O 1 s( 0.00%)p 1.00( 61.73%)d 0.62( 38.27%) 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7856 0.0000 0.0000 0.0000 0.0000 0.0000 0.6187 0.0000 0.0000 0.0000 10. (0.00059) RY*( 2) O 1 s( 41.16%)p 1.43( 58.83%)d 0.00( 0.01%) 0.0000 0.0349 0.6372 -0.0663 0.0000 0.0000 0.0000 0.0000 -0.1109 -0.7590 0.0000 0.0000 0.0000 -0.0083 0.0043 11. (0.00000) RY*( 3) O 1 s( 58.06%)p 0.72( 41.94%)d 0.00( 0.00%) 12. (0.00001) RY*( 4) O 1 s( 0.02%)p 9.64( 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( 38.33%)d 1.61( 61.67%) 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. (0.00442) RY*( 1) O 2 s( 0.00%)p 1.00( 61.73%)d 0.62( 38.27%) 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7856 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6187 0.0000 0.0000 0.0000 20. (0.00059) RY*( 2) O 2 s( 41.16%)p 1.43( 58.83%)d 0.00( 0.01%) 0.0000 0.0349 0.6372 -0.0663 0.0000 0.0000 0.0000 0.0000 0.1109 0.7590 0.0000 0.0000 0.0000 -0.0083 0.0043 21. (0.00000) RY*( 3) O 2 s( 58.06%)p 0.72( 41.94%)d 0.00( 0.00%) 22. (0.00001) RY*( 4) O 2 s( 0.02%)p 9.64( 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( 38.33%)d 1.61( 61.67%) 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( 19.95%)p 4.00( 79.84%)d 0.01( 0.21%) ( 50.00%) -0.7071* O 2 s( 19.95%)p 4.00( 79.84%)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 0.123 4. CR ( 1) O 2 / 10. RY*( 2) O 1 0.93 20.23 0.123 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 4.61 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 4.61 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 -1.08754 2. BD ( 2) O 1 - O 2 2.00000 -0.51535 3. CR ( 1) O 1 1.99994 -19.16348 20(v) 4. CR ( 1) O 2 1.99994 -19.16348 10(v) 5. LP ( 1) O 1 1.99946 -0.90181 20(v) 6. LP ( 2) O 1 1.99558 -0.37520 19(v) 7. LP ( 1) O 2 1.99946 -0.90181 10(v) 8. LP ( 2) O 2 1.99558 -0.37520 9(v) 9. RY*( 1) O 1 0.00442 1.27552 10. RY*( 2) O 1 0.00059 1.06538 11. RY*( 3) O 1 0.00000 0.82488 12. RY*( 4) O 1 0.00001 2.56055 13. RY*( 5) O 1 0.00000 3.18911 14. RY*( 6) O 1 0.00000 1.73074 15. RY*( 7) O 1 0.00000 1.63007 16. RY*( 8) O 1 0.00000 1.99984 17. RY*( 9) O 1 0.00000 1.73268 18. RY*( 10) O 1 0.00000 0.85514 19. RY*( 1) O 2 0.00442 1.27552 20. RY*( 2) O 2 0.00059 1.06538 21. RY*( 3) O 2 0.00000 0.82488 22. RY*( 4) O 2 0.00001 2.56055 23. RY*( 5) O 2 0.00000 3.18911 24. RY*( 6) O 2 0.00000 1.73074 25. RY*( 7) O 2 0.00000 1.63007 26. RY*( 8) O 2 0.00000 1.99984 27. RY*( 9) O 2 0.00000 1.73268 28. RY*( 10) O 2 0.00000 0.85514 29. BD*( 1) O 1 - O 2 0.00000 0.35970 30. BD*( 2) O 1 - O 2 0.00000 -0.16084 ------------------------------- Total Lewis 15.98995 ( 99.9372%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01005 ( 0.0628%) ------------------------------- 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 --- -20.0522 -19.9488 -0.0029 -0.0026 -0.0026 1644.2724 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 -- 1644.2724 Red. masses -- 15.9949 Frc consts -- 25.4788 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 42.21304 42.21304 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.05183 Rotational constant (GHZ): 42.753169 Zero-point vibrational energy 9834.9 (Joules/Mol) 2.35061 (Kcal/Mol) Vibrational temperatures: 2365.74 (Kelvin) Zero-point correction= 0.003746 (Hartree/Particle) Thermal correction to Energy= 0.006109 Thermal correction to Enthalpy= 0.007053 Thermal correction to Gibbs Free Energy= -0.015198 Sum of electronic and zero-point Energies= -150.253678 Sum of electronic and thermal Energies= -150.251315 Sum of electronic and thermal Enthalpies= -150.250371 Sum of electronic and thermal Free Energies= -150.272622 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.834 5.013 46.831 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.321 Rotational 0.592 1.987 10.504 Vibrational 2.352 0.045 0.006 Q Log10(Q) Ln(Q) Total Bot 0.978114D+07 6.990389 16.095966 Total V=0 0.516884D+09 8.713393 20.063329 Vib (Bot) 0.189301D-01 -1.722848 -3.967004 Vib (V=0) 0.100036D+01 0.000156 0.000358 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.711169D+07 6.851973 15.777251 Rotational 0.726548D+02 1.861264 4.285719 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000273468 0.000000000 0.000000000 2 8 0.000273468 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273468 RMS 0.000157887 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000273468 RMS 0.000273468 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 0.81826 ITU= 0 Eigenvalues --- 0.81826 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29746 0.00027 0.00000 0.00033 0.00033 2.29779 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000273 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-4.569762D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2158 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-108|Freq|RB3LYP|6-31G(d,p)|O2|AS6115|18-Feb -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||O2 optimisation||0,1|O,-3.007404545,0.64285713,0.|O,-1.7916 42795,0.64285713,0.||Version=EM64W-G09RevD.01|HF=-150.2574243|RMSD=1.0 57e-010|RMSF=1.579e-004|ZeroPoint=0.0037459|Thermal=0.0061091|Dipole=0 .,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.|Polar=11.3606003,0.,4.4508304,0.,0.,3.7649554|PG=D*H [C*(O1.O1)]|N Imag=0||0.81825922,0.,-0.00012169,0.,0.,-0.00012044,-0.81825922,0.,0., 0.81825922,0.,0.00012169,0.,0.,-0.00012169,0.,0.,0.00012044,0.,0.,-0.0 0012044||0.00027347,0.,0.,-0.00027347,0.,0.|||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 16:18:01 2016.