Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6776. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2018 ****************************************** %chk=H:\1styearlab\priya1_o2_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------------------- o2 optimistaionfinal -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. -0.65 O 0. 0. 0.65 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.650000 2 8 0 0.000000 0.000000 0.650000 --------------------------------------------------------------------- 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 0.650000 2 8 0 0.000000 0.000000 -0.650000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 37.3919884 37.3919884 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 26.0518010383 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= 1.32D-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=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -150.248923695 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0099 ********************************************************************** 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 -- -19.31536 -19.31519 -1.21424 -0.82291 -0.52056 Alpha occ. eigenvalues -- -0.48773 -0.48270 -0.27412 Alpha virt. eigenvalues -- -0.20438 0.11240 0.67817 0.71729 0.79521 Alpha virt. eigenvalues -- 0.81140 0.88949 0.91357 0.92570 1.25193 Alpha virt. eigenvalues -- 1.45336 1.48297 1.57115 1.57285 1.88801 Alpha virt. eigenvalues -- 1.88987 2.23466 2.44766 2.47753 2.84478 Alpha virt. eigenvalues -- 3.14989 3.48045 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.31536 -19.31519 -1.21424 -0.82291 -0.52056 1 1 O 1S 0.70224 0.70214 -0.15186 -0.16808 -0.05841 2 2S 0.01890 0.01805 0.35669 0.39676 0.11193 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 -0.00104 -0.00050 -0.15889 0.11012 0.46988 6 3S 0.00492 0.00793 0.24655 0.46659 0.26724 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 0.00030 -0.00100 -0.04597 0.02540 0.23274 10 4XX -0.00496 -0.00542 -0.00941 -0.00430 -0.00109 11 4YY -0.00499 -0.00547 -0.00080 0.00393 0.00183 12 4ZZ -0.00508 -0.00505 0.03131 -0.01438 -0.03588 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 -0.70214 -0.15186 0.16808 -0.05841 17 2S 0.01890 -0.01805 0.35669 -0.39676 0.11193 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 0.00104 -0.00050 0.15889 0.11012 -0.46988 21 3S 0.00492 -0.00793 0.24655 -0.46659 0.26724 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 -0.00030 -0.00100 0.04597 0.02540 -0.23274 25 4XX -0.00496 0.00542 -0.00941 0.00430 -0.00109 26 4YY -0.00499 0.00547 -0.00080 -0.00393 0.00183 27 4ZZ -0.00508 0.00505 0.03131 0.01438 -0.03588 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 -- -0.48773 -0.48270 -0.27412 -0.20438 0.11240 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.07939 2 2S 0.00000 0.00000 0.00000 0.00000 -0.21499 3 2PX 0.00000 0.46546 0.53128 0.00000 0.00000 4 2PY 0.45705 0.00000 0.00000 0.52155 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54434 6 3S 0.00000 0.00000 0.00000 0.00000 -0.69715 7 3PX 0.00000 0.27319 0.37404 0.00000 0.00000 8 3PY 0.28007 0.00000 0.00000 0.38962 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.77107 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00634 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01134 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01400 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02772 0.00562 0.00000 0.00000 15 4YZ -0.03190 0.00000 0.00000 0.00566 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.07939 17 2S 0.00000 0.00000 0.00000 0.00000 0.21499 18 2PX 0.00000 0.46546 -0.53128 0.00000 0.00000 19 2PY 0.45705 0.00000 0.00000 -0.52155 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54434 21 3S 0.00000 0.00000 0.00000 0.00000 0.69715 22 3PX 0.00000 0.27319 -0.37404 0.00000 0.00000 23 3PY 0.28007 0.00000 0.00000 -0.38962 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.77107 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00634 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01134 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.01400 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02772 0.00562 0.00000 0.00000 30 4YZ 0.03190 0.00000 0.00000 0.00566 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.67817 0.71729 0.79521 0.81140 0.88949 1 1 O 1S -0.01476 0.00846 0.00000 0.00000 0.02029 2 2S -0.91846 -0.31692 0.00000 0.00000 0.07638 3 2PX 0.00000 0.00000 0.00000 0.66654 0.00000 4 2PY 0.00000 0.00000 0.67175 0.00000 0.00000 5 2PZ -0.11168 -0.53127 0.00000 0.00000 -0.55967 6 3S 1.41934 -0.29328 0.00000 0.00000 0.05798 7 3PX 0.00000 0.00000 0.00000 -0.63810 0.00000 8 3PY 0.00000 0.00000 -0.63497 0.00000 0.00000 9 3PZ 0.06864 1.31178 0.00000 0.00000 0.76023 10 4XX -0.26838 -0.06898 0.00000 0.00000 -0.04518 11 4YY -0.26136 -0.06957 0.00000 0.00000 -0.06165 12 4ZZ -0.35878 -0.32474 0.00000 0.00000 0.21026 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.04665 0.00000 15 4YZ 0.00000 0.00000 -0.04745 0.00000 0.00000 16 2 O 1S -0.01476 -0.00846 0.00000 0.00000 0.02029 17 2S -0.91846 0.31692 0.00000 0.00000 0.07638 18 2PX 0.00000 0.00000 0.00000 0.66654 0.00000 19 2PY 0.00000 0.00000 0.67175 0.00000 0.00000 20 2PZ 0.11168 -0.53127 0.00000 0.00000 0.55967 21 3S 1.41934 0.29328 0.00000 0.00000 0.05798 22 3PX 0.00000 0.00000 0.00000 -0.63810 0.00000 23 3PY 0.00000 0.00000 -0.63497 0.00000 0.00000 24 3PZ -0.06864 1.31178 0.00000 0.00000 -0.76023 25 4XX -0.26838 0.06898 0.00000 0.00000 -0.04518 26 4YY -0.26136 0.06957 0.00000 0.00000 -0.06165 27 4ZZ -0.35878 0.32474 0.00000 0.00000 0.21026 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.04665 0.00000 30 4YZ 0.00000 0.00000 0.04745 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.91357 0.92570 1.25193 1.45336 1.48297 1 1 O 1S 0.00000 0.00000 -0.07092 0.00000 0.00000 2 2S 0.00000 0.00000 -1.20769 0.00000 0.00000 3 2PX 0.00000 -0.63317 0.00000 0.00000 0.09552 4 2PY -0.64121 0.00000 0.00000 0.09955 0.00000 5 2PZ 0.00000 0.00000 0.22308 0.00000 0.00000 6 3S 0.00000 0.00000 4.12364 0.00000 0.00000 7 3PX 0.00000 1.01619 0.00000 0.00000 0.05272 8 3PY 1.01056 0.00000 0.00000 0.05436 0.00000 9 3PZ 0.00000 0.00000 -2.04277 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.31895 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.30416 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.30746 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02093 0.00000 0.00000 0.61674 15 4YZ 0.02044 0.00000 0.00000 0.61647 0.00000 16 2 O 1S 0.00000 0.00000 0.07092 0.00000 0.00000 17 2S 0.00000 0.00000 1.20769 0.00000 0.00000 18 2PX 0.00000 0.63317 0.00000 0.00000 0.09552 19 2PY 0.64121 0.00000 0.00000 0.09955 0.00000 20 2PZ 0.00000 0.00000 0.22308 0.00000 0.00000 21 3S 0.00000 0.00000 -4.12364 0.00000 0.00000 22 3PX 0.00000 -1.01619 0.00000 0.00000 0.05272 23 3PY -1.01056 0.00000 0.00000 0.05436 0.00000 24 3PZ 0.00000 0.00000 -2.04277 0.00000 0.00000 25 4XX 0.00000 0.00000 0.31895 0.00000 0.00000 26 4YY 0.00000 0.00000 0.30416 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.30746 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02093 0.00000 0.00000 -0.61674 30 4YZ 0.02044 0.00000 0.00000 -0.61647 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.57115 1.57285 1.88801 1.88987 2.23466 1 1 O 1S 0.00000 0.00417 0.00000 0.00569 -0.01173 2 2S 0.00000 0.00640 0.00000 0.01519 -0.43990 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 -0.01345 0.00000 0.00056 0.43839 6 3S 0.00000 -0.02760 0.00000 -0.11369 0.38490 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 0.01620 0.00000 0.05507 -0.38180 10 4XX 0.00000 -0.57100 0.00000 -0.62219 -0.46751 11 4YY 0.00000 0.60205 0.00000 0.66108 -0.45028 12 4ZZ 0.00000 0.00321 0.00000 -0.00012 0.55797 13 4XY 0.67746 0.00000 0.74103 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 0.00417 0.00000 -0.00569 -0.01173 17 2S 0.00000 0.00640 0.00000 -0.01519 -0.43990 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 0.01345 0.00000 0.00056 -0.43839 21 3S 0.00000 -0.02760 0.00000 0.11369 0.38490 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 -0.01620 0.00000 0.05507 0.38180 25 4XX 0.00000 -0.57100 0.00000 0.62219 -0.46751 26 4YY 0.00000 0.60205 0.00000 -0.66108 -0.45028 27 4ZZ 0.00000 0.00321 0.00000 0.00012 0.55797 28 4XY 0.67746 0.00000 -0.74103 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 -- 2.44766 2.47753 2.84478 3.14989 3.48045 1 1 O 1S 0.00000 0.00000 -0.05910 -0.29172 -0.33798 2 2S 0.00000 0.00000 -0.56251 0.46381 0.06805 3 2PX 0.00000 0.03804 0.00000 0.00000 0.00000 4 2PY 0.03792 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.36118 -0.02272 0.17549 6 3S 0.00000 0.00000 3.16255 1.46376 3.51973 7 3PX 0.00000 -0.43336 0.00000 0.00000 0.00000 8 3PY -0.43281 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.11309 -0.07061 -0.92182 10 4XX 0.00000 0.00000 -0.60938 -0.98612 -1.19339 11 4YY 0.00000 0.00000 -0.59711 -0.97666 -1.18242 12 4ZZ 0.00000 0.00000 1.33163 -0.80001 -1.06198 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.94342 0.00000 0.00000 0.00000 15 4YZ 0.94343 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.05910 -0.29172 0.33798 17 2S 0.00000 0.00000 0.56251 0.46381 -0.06805 18 2PX 0.00000 -0.03804 0.00000 0.00000 0.00000 19 2PY -0.03792 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.36118 0.02272 0.17549 21 3S 0.00000 0.00000 -3.16255 1.46376 -3.51973 22 3PX 0.00000 0.43336 0.00000 0.00000 0.00000 23 3PY 0.43281 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.11309 0.07061 -0.92182 25 4XX 0.00000 0.00000 0.60938 -0.98612 1.19339 26 4YY 0.00000 0.00000 0.59711 -0.97666 1.18242 27 4ZZ 0.00000 0.00000 -1.33163 -0.80001 1.06198 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.94342 0.00000 0.00000 0.00000 30 4YZ 0.94343 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08174 2 2S -0.20289 0.59572 3 2PX 0.00000 0.00000 0.99782 4 2PY 0.00000 0.00000 0.00000 0.41778 5 2PZ -0.04581 0.07916 0.00000 0.00000 0.51631 6 3S -0.24491 0.60644 0.00000 0.00000 0.27553 7 3PX 0.00000 0.00000 0.65175 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25601 0.00000 9 3PZ -0.02274 0.03943 0.00000 0.00000 0.23892 10 4XX -0.01016 -0.01075 0.00000 0.00000 0.00103 11 4YY -0.01598 0.00257 0.00000 0.00000 0.00286 12 4ZZ -0.01470 0.00252 0.00000 0.00000 -0.04682 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01984 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02916 0.00000 16 2 O 1S -0.00328 0.01317 0.00000 0.00000 0.02962 17 2S 0.01317 -0.03525 0.00000 0.00000 -0.09556 18 2PX 0.00000 0.00000 -0.13121 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41778 0.00000 20 2PZ -0.02962 0.09556 0.00000 0.00000 -0.46781 21 3S 0.04651 -0.13464 0.00000 0.00000 0.07003 22 3PX 0.00000 0.00000 -0.14312 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.25601 0.00000 24 3PZ 0.00286 0.00080 0.00000 0.00000 -0.22774 25 4XX 0.00218 -0.00353 0.00000 0.00000 0.00292 26 4YY 0.00202 -0.00327 0.00000 0.00000 0.00112 27 4ZZ -0.01019 0.02570 0.00000 0.00000 -0.04050 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0.00000 0.00000 0.00056 0.00013 26 4YY -0.00305 0.00000 0.00000 0.00071 0.00004 27 4ZZ 0.00971 0.00000 0.00000 -0.01887 -0.00064 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01935 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01787 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00015 12 4ZZ -0.00019 0.00505 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00160 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00204 16 2 O 1S 0.00202 -0.01019 0.00000 0.00000 0.00000 17 2S -0.00327 0.02570 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03178 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02916 20 2PZ -0.00112 0.04050 0.00000 0.00000 0.00000 21 3S -0.00305 0.00971 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01935 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01787 24 3PZ -0.00071 0.01887 0.00000 0.00000 0.00000 25 4XX 0.00004 -0.00064 0.00000 0.00000 0.00000 26 4YY -0.00003 -0.00007 0.00000 0.00000 0.00000 27 4ZZ -0.00007 0.00412 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 -0.00147 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00204 16 17 18 19 20 16 2 O 1S 2.08174 17 2S -0.20289 0.59572 18 2PX 0.00000 0.00000 0.99782 19 2PY 0.00000 0.00000 0.00000 0.41778 20 2PZ 0.04581 -0.07916 0.00000 0.00000 0.51631 21 3S -0.24491 0.60644 0.00000 0.00000 -0.27553 22 3PX 0.00000 0.00000 0.65175 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.25601 0.00000 24 3PZ 0.02274 -0.03943 0.00000 0.00000 0.23892 25 4XX -0.01016 -0.01075 0.00000 0.00000 -0.00103 26 4YY -0.01598 0.00257 0.00000 0.00000 -0.00286 27 4ZZ -0.01470 0.00252 0.00000 0.00000 0.04682 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01984 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02916 0.00000 21 22 23 24 25 21 3S 0.70001 22 3PX 0.00000 0.42907 23 3PY 0.00000 0.00000 0.15688 24 3PZ -0.12541 0.00000 0.00000 0.11386 25 4XX -0.00937 0.00000 0.00000 -0.00015 0.00032 26 4YY 0.00411 0.00000 0.00000 -0.00113 0.00009 27 4ZZ -0.01729 0.00000 0.00000 0.02031 -0.00028 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01094 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01787 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00015 27 4ZZ -0.00019 0.00505 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00160 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00204 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08174 2 2S -0.04741 0.59572 3 2PX 0.00000 0.00000 0.99782 4 2PY 0.00000 0.00000 0.00000 0.41778 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51631 6 3S -0.04097 0.46310 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32687 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12840 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11983 10 4XX -0.00034 -0.00588 0.00000 0.00000 0.00000 11 4YY -0.00054 0.00140 0.00000 0.00000 0.00000 12 4ZZ -0.00049 0.00138 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 -0.00016 17 2S 0.00003 -0.00203 0.00000 0.00000 0.00932 18 2PX 0.00000 0.00000 -0.00360 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01148 0.00000 20 2PZ -0.00016 0.00932 0.00000 0.00000 0.07011 21 3S 0.00161 -0.02895 0.00000 0.00000 -0.01205 22 3PX 0.00000 0.00000 -0.01929 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03450 0.00000 24 3PZ 0.00024 0.00034 0.00000 0.00000 0.04980 25 4XX 0.00000 -0.00013 0.00000 0.00000 -0.00016 26 4YY 0.00000 -0.00012 0.00000 0.00000 -0.00006 27 4ZZ -0.00040 0.00726 0.00000 0.00000 0.01338 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00416 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00381 0.00000 6 7 8 9 10 6 3S 0.70001 7 3PX 0.00000 0.42907 8 3PY 0.00000 0.00000 0.15688 9 3PZ 0.00000 0.00000 0.00000 0.11386 10 4XX -0.00655 0.00000 0.00000 0.00000 0.00032 11 4YY 0.00288 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.01209 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 0.00161 0.00000 0.00000 0.00024 0.00000 17 2S -0.02895 0.00000 0.00000 0.00034 -0.00013 18 2PX 0.00000 -0.01929 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.03450 0.00000 0.00000 20 2PZ -0.01205 0.00000 0.00000 0.04980 -0.00016 21 3S -0.07575 0.00000 0.00000 -0.04411 -0.00024 22 3PX 0.00000 -0.05780 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06946 0.00000 0.00000 24 3PZ -0.04411 0.00000 0.00000 0.03101 -0.00022 25 4XX -0.00024 0.00000 0.00000 -0.00022 0.00001 26 4YY -0.00063 0.00000 0.00000 -0.00028 0.00000 27 4ZZ 0.00366 0.00000 0.00000 0.00854 -0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00446 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00412 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00015 12 4ZZ -0.00006 0.00505 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00160 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00204 16 2 O 1S 0.00000 -0.00040 0.00000 0.00000 0.00000 17 2S -0.00012 0.00726 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00416 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00381 20 2PZ -0.00006 0.01338 0.00000 0.00000 0.00000 21 3S -0.00063 0.00366 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00446 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00412 24 3PZ -0.00028 0.00854 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00011 0.00000 0.00000 0.00000 26 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00001 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 0.00050 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 16 17 18 19 20 16 2 O 1S 2.08174 17 2S -0.04741 0.59572 18 2PX 0.00000 0.00000 0.99782 19 2PY 0.00000 0.00000 0.00000 0.41778 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.51631 21 3S -0.04097 0.46310 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.32687 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12840 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11983 25 4XX -0.00034 -0.00588 0.00000 0.00000 0.00000 26 4YY -0.00054 0.00140 0.00000 0.00000 0.00000 27 4ZZ -0.00049 0.00138 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 0.70001 22 3PX 0.00000 0.42907 23 3PY 0.00000 0.00000 0.15688 24 3PZ 0.00000 0.00000 0.00000 0.11386 25 4XX -0.00655 0.00000 0.00000 0.00000 0.00032 26 4YY 0.00288 0.00000 0.00000 0.00000 0.00003 27 4ZZ -0.01209 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 0.00015 27 4ZZ -0.00006 0.00505 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00160 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00204 Gross orbital populations: 1 1 1 O 1S 1.99330 2 2S 0.99402 3 2PX 1.30595 4 2PY 0.59597 5 2PZ 0.76632 6 3S 0.94991 7 3PX 0.68332 8 3PY 0.39336 9 3PZ 0.27901 10 4XX -0.01337 11 4YY 0.00275 12 4ZZ 0.02806 13 4XY 0.00000 14 4XZ 0.01072 15 4YZ 0.01067 16 2 O 1S 1.99330 17 2S 0.99402 18 2PX 1.30595 19 2PY 0.59597 20 2PZ 0.76632 21 3S 0.94991 22 3PX 0.68332 23 3PY 0.39336 24 3PZ 0.27901 25 4XX -0.01337 26 4YY 0.00275 27 4ZZ 0.02806 28 4XY 0.00000 29 4XZ 0.01072 30 4YZ 0.01067 Condensed to atoms (all electrons): 1 2 1 O 7.877254 0.122746 2 O 0.122746 7.877254 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): = 46.4878 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= -10.8243 YY= -9.0976 ZZ= -10.1362 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8049 YY= 0.9217 ZZ= -0.1168 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= -7.4019 YYYY= -5.7927 ZZZZ= -30.5921 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1991 XXZZ= -7.1689 YYZZ= -5.8208 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.605180103828D+01 E-N=-4.066764477715D+02 KE= 1.487732963982D+02 Symmetry AG KE= 6.902706908326D+01 Symmetry B1G KE= 1.379241521425D-34 Symmetry B2G KE= 5.857760276001D+00 Symmetry B3G KE= 1.526820570997D-32 Symmetry AU KE= 2.798791374771D-34 Symmetry B1U KE= 6.482661168288D+01 Symmetry B2U KE= 4.477456822674D+00 Symmetry B3U KE= 4.584398533397D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.315365 29.041754 2 (SGU)--O -19.315195 29.040676 3 (SGG)--O -1.214241 2.791806 4 (SGU)--O -0.822914 3.372630 5 (SGG)--O -0.520557 2.679975 6 (PIU)--O -0.487732 2.238728 7 (PIU)--O -0.482696 2.292199 8 (PIG)--O -0.274117 2.928880 9 (PIG)--V -0.204380 2.861224 10 (SGU)--V 0.112400 3.872097 11 (SGG)--V 0.678170 1.871614 12 (SGU)--V 0.717287 2.753605 13 (PIU)--V 0.795205 3.470160 14 (PIU)--V 0.811397 3.420733 15 (SGG)--V 0.889490 2.752913 16 (PIG)--V 0.913570 3.259876 17 (PIG)--V 0.925705 3.192319 18 (SGU)--V 1.251926 2.341536 19 (PIU)--V 1.453355 2.671955 20 (PIU)--V 1.482968 2.667911 21 (DLTG)--V 1.571154 2.641430 22 (DLTG)--V 1.572847 2.642348 23 (DLTU)--V 1.888009 2.989726 24 (DLTU)--V 1.889875 2.990333 25 (SGG)--V 2.234662 4.252562 26 (PIG)--V 2.447659 3.661946 27 (PIG)--V 2.477532 3.661847 28 (SGU)--V 2.844780 4.530326 29 (SGG)--V 3.149892 9.222560 30 (SGU)--V 3.480453 9.677738 Total kinetic energy from orbitals= 1.487732963982D+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 optimistaionfinal Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99996 -19.19074 2 O 1 S Val( 2S) 1.85304 -0.99924 3 O 1 S Ryd( 3S) 0.00895 0.97853 4 O 1 S Ryd( 4S) 0.00000 3.20537 5 O 1 px Val( 2p) 1.99579 -0.37511 6 O 1 px Ryd( 3p) 0.00217 0.86956 7 O 1 py Val( 2p) 0.99730 -0.34129 8 O 1 py Ryd( 3p) 0.00005 0.85454 9 O 1 pz Val( 2p) 1.13276 -0.31670 10 O 1 pz Ryd( 3p) 0.00288 0.92154 11 O 1 dxy Ryd( 3d) 0.00000 1.72958 12 O 1 dxz Ryd( 3d) 0.00204 1.97594 13 O 1 dyz Ryd( 3d) 0.00266 1.94559 14 O 1 dx2y2 Ryd( 3d) 0.00010 1.73131 15 O 1 dz2 Ryd( 3d) 0.00231 2.48669 16 O 2 S Cor( 1S) 1.99996 -19.19074 17 O 2 S Val( 2S) 1.85304 -0.99924 18 O 2 S Ryd( 3S) 0.00895 0.97853 19 O 2 S Ryd( 4S) 0.00000 3.20537 20 O 2 px Val( 2p) 1.99579 -0.37511 21 O 2 px Ryd( 3p) 0.00217 0.86956 22 O 2 py Val( 2p) 0.99730 -0.34129 23 O 2 py Ryd( 3p) 0.00005 0.85454 24 O 2 pz Val( 2p) 1.13276 -0.31670 25 O 2 pz Ryd( 3p) 0.00288 0.92154 26 O 2 dxy Ryd( 3d) 0.00000 1.72958 27 O 2 dxz Ryd( 3d) 0.00204 1.97594 28 O 2 dyz Ryd( 3d) 0.00266 1.94559 29 O 2 dx2y2 Ryd( 3d) 0.00010 1.73131 30 O 2 dz2 Ryd( 3d) 0.00231 2.48669 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99996 5.97889 0.02115 8.00000 O 2 0.00000 1.99996 5.97889 0.02115 8.00000 ======================================================================= * Total * 0.00000 3.99992 11.95778 0.04231 16.00000 Natural Population -------------------------------------------------------- Core 3.99992 ( 99.9979% of 4) Valence 11.95778 ( 99.6481% of 12) Natural Minimal Basis 15.95769 ( 99.7356% of 16) Natural Rydberg Basis 0.04231 ( 0.2644% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.85)2p( 4.13)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.85)2p( 4.13)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 15.99427 0.00573 2 2 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99992 ( 99.998% of 4) Valence Lewis 11.99436 ( 99.953% of 12) ================== ============================ Total Lewis 15.99427 ( 99.964% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.00573 ( 0.036% of 16) ================== ============================ Total non-Lewis 0.00573 ( 0.036% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 15.31%)p 5.52( 84.46%)d 0.01( 0.23%) 0.0000 -0.3806 0.0906 0.0001 0.0000 0.0000 0.0000 0.0000 0.9176 -0.0519 0.0000 0.0000 0.0000 0.0036 -0.0475 ( 50.00%) 0.7071* O 2 s( 15.31%)p 5.52( 84.46%)d 0.01( 0.23%) 0.0000 -0.3806 0.0906 0.0001 0.0000 0.0000 0.0000 0.0000 -0.9176 0.0519 0.0000 0.0000 0.0000 0.0036 -0.0475 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0067 0.0000 0.0000 0.0000 0.0000 -0.0515 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0067 0.0000 0.0000 0.0000 0.0000 0.0515 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. (1.99979) LP ( 1) O 1 s( 85.45%)p 0.17( 14.54%)d 0.00( 0.01%) 0.0000 0.9242 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.3813 -0.0002 0.0000 0.0000 0.0000 -0.0066 -0.0043 6. (1.99739) LP ( 2) O 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0194 0.0000 0.0000 0.0000 7. (1.99979) LP ( 1) O 2 s( 85.45%)p 0.17( 14.54%)d 0.00( 0.01%) 0.0000 0.9242 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3813 0.0002 0.0000 0.0000 0.0000 -0.0066 -0.0043 8. (1.99739) LP ( 2) O 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0194 0.0000 0.0000 0.0000 9. (0.00261) RY*( 1) O 1 s( 0.00%)p 1.00( 50.79%)d 0.97( 49.21%) 0.0000 0.0000 0.0000 0.0000 -0.0010 0.7127 0.0000 0.0000 0.0000 0.0000 0.0000 0.7015 0.0000 0.0000 0.0000 10. (0.00023) RY*( 2) O 1 s( 15.68%)p 5.31( 83.32%)d 0.06( 1.00%) 0.0000 0.0231 0.3779 -0.1159 0.0000 0.0000 0.0000 0.0000 -0.0740 -0.9098 0.0000 0.0000 0.0000 -0.0120 0.0995 11. (0.00001) RY*( 3) O 1 s( 10.22%)p 0.07( 0.72%)d 8.71( 89.06%) 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( 91.41%)p 0.01( 0.90%)d 0.08( 7.70%) 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( 49.25%)d 1.03( 50.75%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 17. (0.00000) RY*( 9) O 1 s( 0.28%)p 0.03( 0.01%)d99.99( 99.71%) 18. (0.00000) RY*(10) O 1 s( 81.65%)p 0.20( 16.05%)d 0.03( 2.29%) 19. (0.00261) RY*( 1) O 2 s( 0.00%)p 1.00( 50.79%)d 0.97( 49.21%) 0.0000 0.0000 0.0000 0.0000 -0.0010 0.7127 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7015 0.0000 0.0000 0.0000 20. (0.00023) RY*( 2) O 2 s( 15.68%)p 5.31( 83.32%)d 0.06( 1.00%) 0.0000 0.0231 0.3779 -0.1159 0.0000 0.0000 0.0000 0.0000 0.0740 0.9098 0.0000 0.0000 0.0000 -0.0120 0.0995 21. (0.00001) RY*( 3) O 2 s( 10.22%)p 0.07( 0.72%)d 8.71( 89.06%) 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( 91.41%)p 0.01( 0.90%)d 0.08( 7.70%) 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( 49.25%)d 1.03( 50.75%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 27. (0.00000) RY*( 9) O 2 s( 0.28%)p 0.03( 0.01%)d99.99( 99.71%) 28. (0.00000) RY*(10) O 2 s( 81.65%)p 0.20( 16.05%)d 0.03( 2.29%) 29. (0.00000) BD*( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 15.31%)p 5.52( 84.46%)d 0.01( 0.23%) ( 50.00%) -0.7071* O 2 s( 15.31%)p 5.52( 84.46%)d 0.01( 0.23%) 30. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 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 0.51 20.32 0.091 4. CR ( 1) O 2 / 10. RY*( 2) O 1 0.51 20.32 0.091 6. LP ( 2) O 1 / 19. RY*( 1) O 2 2.88 1.75 0.063 8. LP ( 2) O 2 / 9. RY*( 1) O 1 2.88 1.75 0.063 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 -0.94381 2. BD ( 2) O 1 - O 2 2.00000 -0.48773 3. CR ( 1) O 1 1.99996 -19.19079 20(v) 4. CR ( 1) O 2 1.99996 -19.19079 10(v) 5. LP ( 1) O 1 1.99979 -0.93070 6. LP ( 2) O 1 1.99739 -0.37612 19(v) 7. LP ( 1) O 2 1.99979 -0.93070 8. LP ( 2) O 2 1.99739 -0.37612 9(v) 9. RY*( 1) O 1 0.00261 1.37099 10. RY*( 2) O 1 0.00023 1.13057 11. RY*( 3) O 1 0.00001 2.45079 12. RY*( 4) O 1 0.00000 0.85499 13. RY*( 5) O 1 0.00000 3.03326 14. RY*( 6) O 1 0.00000 1.72958 15. RY*( 7) O 1 0.00000 1.47552 16. RY*( 8) O 1 0.00000 1.94395 17. RY*( 9) O 1 0.00000 1.74777 18. RY*( 10) O 1 0.00000 0.94098 19. RY*( 1) O 2 0.00261 1.37099 20. RY*( 2) O 2 0.00023 1.13057 21. RY*( 3) O 2 0.00001 2.45079 22. RY*( 4) O 2 0.00000 0.85499 23. RY*( 5) O 2 0.00000 3.03326 24. RY*( 6) O 2 0.00000 1.72958 25. RY*( 7) O 2 0.00000 1.47552 26. RY*( 8) O 2 0.00000 1.94395 27. RY*( 9) O 2 0.00000 1.74777 28. RY*( 10) O 2 0.00000 0.94098 29. BD*( 1) O 1 - O 2 0.00000 0.21354 30. BD*( 2) O 1 - O 2 0.00000 -0.19247 ------------------------------- Total Lewis 15.99427 ( 99.9642%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00573 ( 0.0358%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.097040730 2 8 0.000000000 0.000000000 -0.097040730 ------------------------------------------------------------------- Cartesian Forces: Max 0.097040730 RMS 0.056026491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097040730 RMS 0.097040730 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 0.67193 ITU= 0 Eigenvalues --- 0.67193 RFO step: Lambda=-1.37339650D-02 EMin= 6.71931335D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10007530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.33D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.09704 0.00000 -0.14153 -0.14153 2.31512 Item Value Threshold Converged? Maximum Force 0.097041 0.000450 NO RMS Force 0.097041 0.000300 NO Maximum Displacement 0.070764 0.001800 NO RMS Displacement 0.100075 0.001200 NO Predicted change in Energy=-7.004529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.612553 2 8 0 0.000000 0.000000 0.612553 --------------------------------------------------------------------- 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 0.612553 2 8 0 0.000000 0.000000 -0.612553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.1034264 42.1034264 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 27.6444015607 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= 1.05D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\1styearlab\priya1_o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (?B) (SGG) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -150.257304339 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.013704405 2 8 0.000000000 0.000000000 -0.013704405 ------------------------------------------------------------------- Cartesian Forces: Max 0.013704405 RMS 0.007912242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013704405 RMS 0.013704405 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= -8.38D-03 DEPred=-7.00D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2458D-01 Trust test= 1.20D+00 RLast= 1.42D-01 DXMaxT set to 4.25D-01 The second derivative matrix: R1 R1 0.58883 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.58883 RFO step: Lambda= 0.00000000D+00 EMin= 5.88833433D-01 Quartic linear search produced a step of 0.12374. Iteration 1 RMS(Cart)= 0.01238379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.36D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31512 -0.01370 -0.01751 0.00000 -0.01751 2.29760 Item Value Threshold Converged? Maximum Force 0.013704 0.000450 NO RMS Force 0.013704 0.000300 NO Maximum Displacement 0.008757 0.001800 NO RMS Displacement 0.012384 0.001200 NO Predicted change in Energy=-1.497072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.607920 2 8 0 0.000000 0.000000 0.607920 --------------------------------------------------------------------- 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 0.607920 2 8 0 0.000000 0.000000 -0.607920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7477336 42.7477336 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 27.8551190857 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.02D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\1styearlab\priya1_o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (?B) (SGG) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -150.257424336 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000153982 2 8 0.000000000 0.000000000 0.000153982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153982 RMS 0.000088901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000153982 RMS 0.000153982 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= -1.20D-04 DEPred=-1.50D-04 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 7.1406D-01 5.2540D-02 Trust test= 8.02D-01 RLast= 1.75D-02 DXMaxT set to 4.25D-01 The second derivative matrix: R1 R1 0.79131 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.79131 RFO step: Lambda= 0.00000000D+00 EMin= 7.91305628D-01 Quartic linear search produced a step of -0.01076. Iteration 1 RMS(Cart)= 0.00013320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.77D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29760 0.00015 0.00019 0.00000 0.00019 2.29779 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.496649D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2158 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.607920 2 8 0 0.000000 0.000000 0.607920 --------------------------------------------------------------------- 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 0.607920 2 8 0 0.000000 0.000000 -0.607920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7477336 42.7477336 ********************************************************************** 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 -- -19.30734 -19.30710 -1.27678 -0.79815 -0.53153 Alpha occ. eigenvalues -- -0.51532 -0.50760 -0.25012 Alpha virt. eigenvalues -- -0.17922 0.21224 0.67695 0.71503 0.79233 Alpha virt. eigenvalues -- 0.80966 0.86019 0.91525 0.92700 1.28463 Alpha virt. eigenvalues -- 1.48366 1.51452 1.53772 1.53947 1.92375 Alpha virt. eigenvalues -- 1.92565 2.41040 2.53697 2.56720 2.80545 Alpha virt. eigenvalues -- 3.17188 3.50553 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.30734 -19.30710 -1.27678 -0.79815 -0.53153 1 1 O 1S 0.70224 0.70209 -0.15141 -0.16567 -0.06253 2 2S 0.01911 0.01801 0.35371 0.38983 0.11635 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00121 -0.00083 -0.18284 0.13217 0.46815 6 3S 0.00494 0.00927 0.22365 0.47793 0.29214 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 0.03324 0.22151 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 0.16567 -0.06253 17 2S 0.01911 -0.01801 0.35371 -0.38983 0.11635 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00121 -0.00083 0.18284 0.13217 -0.46815 21 3S 0.00494 -0.00927 0.22365 -0.47793 0.29214 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 0.03324 -0.22151 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 -0.02813 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 0.04439 -0.00028 21 3S -0.09131 0.00000 0.00000 -0.04493 -0.00048 22 3PX 0.00000 -0.08470 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 0.02092 -0.00031 25 4XX -0.00048 0.00000 0.00000 -0.00031 0.00002 26 4YY -0.00098 0.00000 0.00000 -0.00037 0.00000 27 4ZZ 0.00465 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 -0.00098 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 0.58261 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 0.54012 21 3S -0.04059 0.45768 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 0.12317 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 0.72778 22 3PX 0.00000 0.44753 23 3PY 0.00000 0.00000 0.14406 24 3PZ 0.00000 0.00000 0.00000 0.10474 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 0.98028 3 2PX 1.31167 4 2PY 0.60390 5 2PZ 0.81150 6 3S 0.94535 7 3PX 0.67375 8 3PY 0.38176 9 3PZ 0.25285 10 4XX -0.01355 11 4YY 0.00277 12 4ZZ 0.02763 13 4XY 0.00000 14 4XZ 0.01458 15 4YZ 0.01434 16 2 O 1S 1.99318 17 2S 0.98028 18 2PX 1.31167 19 2PY 0.60390 20 2PZ 0.81150 21 3S 0.94535 22 3PX 0.67375 23 3PY 0.38176 24 3PZ 0.25285 25 4XX -0.01355 26 4YY 0.00277 27 4ZZ 0.02763 28 4XY 0.00000 29 4XZ 0.01458 30 4YZ 0.01434 Condensed to atoms (all electrons): 1 2 1 O 7.901726 0.098274 2 O 0.098274 7.901726 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): = 43.4070 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= -10.7088 YY= -8.9746 ZZ= -10.2988 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7147 YY= 1.0194 ZZ= -0.3047 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= -7.2751 YYYY= -5.6461 ZZZZ= -27.8448 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1535 XXZZ= -6.6130 YYZZ= -5.3243 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785511908575D+01 E-N=-4.103869540258D+02 KE= 1.490174735611D+02 Symmetry AG KE= 6.923940613640D+01 Symmetry B1G KE= 1.898026435606D-34 Symmetry B2G KE= 5.933126683709D+00 Symmetry B3G KE= 2.780494198586D-33 Symmetry AU KE= 4.119930114342D-34 Symmetry B1U KE= 6.475484538424D+01 Symmetry B2U KE= 4.494859075667D+00 Symmetry B3U KE= 4.595236281117D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.307338 29.039966 2 (SGU)--O -19.307099 29.036916 3 (SGG)--O -1.276782 2.862887 4 (SGU)--O -0.798155 3.340507 5 (SGG)--O -0.531534 2.716849 6 (PIU)--O -0.515322 2.247430 7 (PIU)--O -0.507599 2.297618 8 (PIG)--O -0.250117 2.966563 9 (PIG)--V -0.179224 2.895979 10 (SGU)--V 0.212236 3.894771 11 (SGG)--V 0.676950 1.854972 12 (SGU)--V 0.715035 2.863212 13 (PIU)--V 0.792333 3.376016 14 (PIU)--V 0.809664 3.334037 15 (SGG)--V 0.860188 2.640335 16 (PIG)--V 0.915249 3.261867 17 (PIG)--V 0.926998 3.191463 18 (SGU)--V 1.284633 2.405461 19 (PIU)--V 1.483659 2.811702 20 (PIU)--V 1.514519 2.803492 21 (DLTG)--V 1.537720 2.617600 22 (DLTG)--V 1.539466 2.618382 23 (DLTU)--V 1.923755 3.032638 24 (DLTU)--V 1.925653 3.033389 25 (SGG)--V 2.410403 4.338795 26 (PIG)--V 2.536974 3.751246 27 (PIG)--V 2.567202 3.751065 28 (SGU)--V 2.805452 4.891264 29 (SGG)--V 3.171881 9.314933 30 (SGU)--V 3.505526 9.742330 Total kinetic energy from orbitals= 1.490174735611D+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 optimistaionfinal Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99994 -19.16339 2 O 1 S Val( 2S) 1.80812 -0.98128 3 O 1 S Ryd( 3S) 0.01245 0.97257 4 O 1 S Ryd( 4S) 0.00000 3.21787 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 -0.34018 8 O 1 py Ryd( 3p) 0.00000 0.85499 9 O 1 pz Val( 2p) 1.17289 -0.31072 10 O 1 pz Ryd( 3p) 0.00428 0.91082 11 O 1 dxy Ryd( 3d) 0.00000 1.73074 12 O 1 dxz Ryd( 3d) 0.00274 2.03347 13 O 1 dyz Ryd( 3d) 0.00353 2.00202 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73247 15 O 1 dz2 Ryd( 3d) 0.00221 2.56492 16 O 2 S Cor( 1S) 1.99994 -19.16339 17 O 2 S Val( 2S) 1.80812 -0.98128 18 O 2 S Ryd( 3S) 0.01245 0.97257 19 O 2 S Ryd( 4S) 0.00000 3.21787 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 -0.34018 23 O 2 py Ryd( 3p) 0.00000 0.85499 24 O 2 pz Val( 2p) 1.17289 -0.31072 25 O 2 pz Ryd( 3p) 0.00428 0.91082 26 O 2 dxy Ryd( 3d) 0.00000 1.73074 27 O 2 dxz Ryd( 3d) 0.00274 2.03347 28 O 2 dyz Ryd( 3d) 0.00353 2.00202 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73247 30 O 2 dz2 Ryd( 3d) 0.00221 2.56492 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99994 5.97050 0.02957 8.00000 O 2 0.00000 1.99994 5.97050 0.02957 8.00000 ======================================================================= * Total * 0.00000 3.99987 11.94100 0.05913 16.00000 Natural Population -------------------------------------------------------- Core 3.99987 ( 99.9968% of 4) Valence 11.94100 ( 99.5083% of 12) Natural Minimal Basis 15.94087 ( 99.6304% of 16) Natural Rydberg Basis 0.05913 ( 0.3696% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.81)2p( 4.16)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.81)2p( 4.16)3S( 0.01)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.98996 0.01004 2 2 0 4 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99987 ( 99.997% of 4) Valence Lewis 11.99008 ( 99.917% of 12) ================== ============================ Total Lewis 15.98996 ( 99.937% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01004 ( 0.063% of 16) ================== ============================ Total non-Lewis 0.01004 ( 0.063% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 19.94%)p 4.00( 79.85%)d 0.01( 0.21%) 0.0000 -0.4341 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 0.8914 -0.0627 0.0000 0.0000 0.0000 0.0042 -0.0458 ( 50.00%) 0.7071* O 2 s( 19.94%)p 4.00( 79.85%)d 0.01( 0.21%) 0.0000 -0.4341 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8914 0.0627 0.0000 0.0000 0.0000 0.0042 -0.0458 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0594 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 0.0594 0.0000 0.0000 3. (1.99994) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99994) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99946) LP ( 1) O 1 s( 81.07%)p 0.23( 18.92%)d 0.00( 0.01%) 0.0000 0.9000 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 0.4350 -0.0009 0.0000 0.0000 0.0000 -0.0066 -0.0070 6. (1.99559) LP ( 2) O 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0276 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( 81.07%)p 0.23( 18.92%)d 0.00( 0.01%) 0.0000 0.9000 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4350 0.0009 0.0000 0.0000 0.0000 -0.0066 -0.0070 8. (1.99559) LP ( 2) O 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.0000 0.0000 0.0000 9. (0.00441) RY*( 1) O 1 s( 0.00%)p 1.00( 61.72%)d 0.62( 38.28%) 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( 41.14%)p 1.43( 58.85%)d 0.00( 0.01%) 0.0000 0.0349 0.6370 -0.0663 0.0000 0.0000 0.0000 0.0000 -0.1109 -0.7591 0.0000 0.0000 0.0000 -0.0083 0.0043 11. (0.00000) RY*( 3) O 1 s( 58.08%)p 0.72( 41.92%)d 0.00( 0.00%) 12. (0.00001) RY*( 4) O 1 s( 0.02%)p 9.65( 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( 38.34%)d 1.61( 61.66%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 17. (0.00000) RY*( 9) O 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 18. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00441) RY*( 1) O 2 s( 0.00%)p 1.00( 61.72%)d 0.62( 38.28%) 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( 41.14%)p 1.43( 58.85%)d 0.00( 0.01%) 0.0000 0.0349 0.6370 -0.0663 0.0000 0.0000 0.0000 0.0000 0.1109 0.7591 0.0000 0.0000 0.0000 -0.0083 0.0043 21. (0.00000) RY*( 3) O 2 s( 58.08%)p 0.72( 41.92%)d 0.00( 0.00%) 22. (0.00001) RY*( 4) O 2 s( 0.02%)p 9.65( 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( 38.34%)d 1.61( 61.66%) 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( 19.94%)p 4.00( 79.85%)d 0.01( 0.21%) ( 50.00%) -0.7071* O 2 s( 19.94%)p 4.00( 79.85%)d 0.01( 0.21%) 30. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) O 1 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 1) O 1 / 20. RY*( 2) O 2 0.93 20.23 0.122 4. CR ( 1) O 2 / 10. RY*( 2) O 1 0.93 20.23 0.122 5. LP ( 1) O 1 / 20. RY*( 2) O 2 0.99 1.97 0.039 6. LP ( 2) O 1 / 19. RY*( 1) O 2 4.60 1.65 0.078 7. LP ( 1) O 2 / 10. RY*( 2) O 1 0.99 1.97 0.039 8. LP ( 2) O 2 / 9. RY*( 1) O 1 4.60 1.65 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2) 1. BD ( 1) O 1 - O 2 2.00000 -1.08740 2. BD ( 2) O 1 - O 2 2.00000 -0.51532 3. CR ( 1) O 1 1.99994 -19.16350 20(v) 4. CR ( 1) O 2 1.99994 -19.16350 10(v) 5. LP ( 1) O 1 1.99946 -0.90184 20(v) 6. LP ( 2) O 1 1.99559 -0.37520 19(v) 7. LP ( 1) O 2 1.99946 -0.90184 10(v) 8. LP ( 2) O 2 1.99559 -0.37520 9(v) 9. RY*( 1) O 1 0.00441 1.27560 10. RY*( 2) O 1 0.00059 1.06544 11. RY*( 3) O 1 0.00000 0.82489 12. RY*( 4) O 1 0.00001 2.56046 13. RY*( 5) O 1 0.00000 3.18905 14. RY*( 6) O 1 0.00000 1.73074 15. RY*( 7) O 1 0.00000 1.62993 16. RY*( 8) O 1 0.00000 1.99979 17. RY*( 9) O 1 0.00000 1.73268 18. RY*( 10) O 1 0.00000 0.85514 19. RY*( 1) O 2 0.00441 1.27560 20. RY*( 2) O 2 0.00059 1.06544 21. RY*( 3) O 2 0.00000 0.82489 22. RY*( 4) O 2 0.00001 2.56046 23. RY*( 5) O 2 0.00000 3.18905 24. RY*( 6) O 2 0.00000 1.73074 25. RY*( 7) O 2 0.00000 1.62993 26. RY*( 8) O 2 0.00000 1.99979 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 0.35955 30. BD*( 2) O 1 - O 2 0.00000 -0.16088 ------------------------------- Total Lewis 15.98996 ( 99.9372%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01004 ( 0.0628%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RB3LYP|6-31G(d,p)|O2|PP4717|08-Mar -2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||o2 optimistaionfinal||0,1|O,0.,0.,-0.60791952 18|O,0.,0.,0.6079195218||Version=EM64W-G09RevD.01|HF=-150.2574243|RMSD =3.020e-009|RMSF=8.890e-005|Dipole=0.,0.,0.|Quadrupole=-0.5313855,0.75 79275,-0.2265421,0.,0.,0.|PG=D*H [C*(O1.O1)]||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 2 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 16:45:14 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\priya1_o2_optf_pop.chk" -------------------- o2 optimistaionfinal -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.,0.,-0.6079195218 O,0,0.,0.,0.6079195218 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 0.000000 0.000000 -0.607920 2 8 0 0.000000 0.000000 0.607920 --------------------------------------------------------------------- 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 0.607920 2 8 0 0.000000 0.000000 -0.607920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7477336 42.7477336 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 27.8551190857 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.02D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\1styearlab\priya1_o2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -150.257424336 A.U. after 1 cycles NFock= 1 Conv=0.88D-10 -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 0.70893547D-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= 6.10D-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= 1.21D-08 4.78D-05. 1 vectors produced by pass 6 Test12= 2.93D-15 1.67D-08 XBig12= 9.37D-12 1.22D-06. 1 vectors produced by pass 7 Test12= 2.93D-15 1.67D-08 XBig12= 1.40D-14 4.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.24D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 6.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.30734 -19.30710 -1.27678 -0.79815 -0.53153 Alpha occ. eigenvalues -- -0.51532 -0.50760 -0.25012 Alpha virt. eigenvalues -- -0.17922 0.21224 0.67695 0.71503 0.79233 Alpha virt. eigenvalues -- 0.80966 0.86019 0.91525 0.92700 1.28463 Alpha virt. eigenvalues -- 1.48366 1.51452 1.53772 1.53947 1.92375 Alpha virt. eigenvalues -- 1.92565 2.41040 2.53697 2.56720 2.80545 Alpha virt. eigenvalues -- 3.17188 3.50553 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -19.30734 -19.30710 -1.27678 -0.79815 -0.53153 1 1 O 1S 0.70224 0.70209 -0.15141 -0.16567 -0.06253 2 2S 0.01911 0.01801 0.35371 0.38983 0.11635 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00121 -0.00083 -0.18284 0.13217 0.46815 6 3S 0.00494 0.00927 0.22365 0.47793 0.29214 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 0.03324 0.22151 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 0.16567 -0.06253 17 2S 0.01911 -0.01801 0.35371 -0.38983 0.11635 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00121 -0.00083 0.18284 0.13217 -0.46815 21 3S 0.00494 -0.00927 0.22365 -0.47793 0.29214 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 0.03324 -0.22151 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 -- -0.51532 -0.50760 -0.25012 -0.17922 0.21224 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09076 2 2S 0.00000 0.00000 0.00000 0.00000 0.24213 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 -0.52278 6 3S 0.00000 0.00000 0.00000 0.00000 1.05261 7 3PX 0.00000 0.26210 0.39379 0.00000 0.00000 8 3PY 0.26838 0.00000 0.00000 0.41069 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00579 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 -0.00301 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03171 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 0.09076 17 2S 0.00000 0.00000 0.00000 0.00000 -0.24213 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 -0.52278 21 3S 0.00000 0.00000 0.00000 0.00000 -1.05261 22 3PX 0.00000 0.26210 -0.39379 0.00000 0.00000 23 3PY 0.26838 0.00000 0.00000 -0.41069 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00579 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 0.00301 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.03171 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 0.71503 0.79233 0.80966 0.86019 1 1 O 1S -0.01695 0.00043 0.00000 0.00000 0.02152 2 2S -0.91893 -0.27172 0.00000 0.00000 0.03131 3 2PX 0.00000 0.00000 0.00000 0.65626 0.00000 4 2PY 0.00000 0.00000 0.66067 0.00000 0.00000 5 2PZ -0.10434 -0.54171 0.00000 0.00000 -0.53997 6 3S 1.39574 -0.61556 0.00000 0.00000 0.15246 7 3PX 0.00000 0.00000 0.00000 -0.63552 0.00000 8 3PY 0.00000 0.00000 -0.63286 0.00000 0.00000 9 3PZ 0.00710 1.43966 0.00000 0.00000 0.79542 10 4XX -0.26693 -0.05128 0.00000 0.00000 -0.05371 11 4YY -0.25808 -0.05104 0.00000 0.00000 -0.07086 12 4ZZ -0.35892 -0.36722 0.00000 0.00000 0.16594 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.06976 0.00000 15 4YZ 0.00000 0.00000 -0.07126 0.00000 0.00000 16 2 O 1S -0.01695 -0.00043 0.00000 0.00000 0.02152 17 2S -0.91893 0.27172 0.00000 0.00000 0.03131 18 2PX 0.00000 0.00000 0.00000 0.65626 0.00000 19 2PY 0.00000 0.00000 0.66067 0.00000 0.00000 20 2PZ 0.10434 -0.54171 0.00000 0.00000 0.53997 21 3S 1.39574 0.61556 0.00000 0.00000 0.15246 22 3PX 0.00000 0.00000 0.00000 -0.63552 0.00000 23 3PY 0.00000 0.00000 -0.63286 0.00000 0.00000 24 3PZ -0.00710 1.43966 0.00000 0.00000 -0.79542 25 4XX -0.26693 0.05128 0.00000 0.00000 -0.05371 26 4YY -0.25808 0.05104 0.00000 0.00000 -0.07086 27 4ZZ -0.35892 0.36722 0.00000 0.00000 0.16594 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.06976 0.00000 30 4YZ 0.00000 0.00000 0.07126 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.91525 0.92700 1.28463 1.48366 1.51452 1 1 O 1S 0.00000 0.00000 -0.07072 0.00000 0.00000 2 2S 0.00000 0.00000 -1.26656 0.00000 0.00000 3 2PX 0.00000 -0.63281 0.00000 0.00000 0.15179 4 2PY -0.64120 0.00000 0.00000 0.15708 0.00000 5 2PZ 0.00000 0.00000 0.20096 0.00000 0.00000 6 3S 0.00000 0.00000 4.83910 0.00000 0.00000 7 3PX 0.00000 1.06477 0.00000 0.00000 0.02129 8 3PY 1.05865 0.00000 0.00000 0.02239 0.00000 9 3PZ 0.00000 0.00000 -2.33103 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.33829 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.32463 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.27837 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00016 0.00000 0.00000 0.60546 15 4YZ -0.00045 0.00000 0.00000 0.60502 0.00000 16 2 O 1S 0.00000 0.00000 0.07072 0.00000 0.00000 17 2S 0.00000 0.00000 1.26656 0.00000 0.00000 18 2PX 0.00000 0.63281 0.00000 0.00000 0.15179 19 2PY 0.64120 0.00000 0.00000 0.15708 0.00000 20 2PZ 0.00000 0.00000 0.20096 0.00000 0.00000 21 3S 0.00000 0.00000 -4.83910 0.00000 0.00000 22 3PX 0.00000 -1.06477 0.00000 0.00000 0.02129 23 3PY -1.05865 0.00000 0.00000 0.02239 0.00000 24 3PZ 0.00000 0.00000 -2.33103 0.00000 0.00000 25 4XX 0.00000 0.00000 0.33829 0.00000 0.00000 26 4YY 0.00000 0.00000 0.32463 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.27837 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00016 0.00000 0.00000 -0.60546 30 4YZ -0.00045 0.00000 0.00000 -0.60502 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.53772 1.53947 1.92375 1.92565 2.41040 1 1 O 1S 0.00000 0.00453 0.00000 0.00573 0.04926 2 2S 0.00000 0.00620 0.00000 0.01371 0.48368 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.01190 0.00000 0.00311 -0.45078 6 3S 0.00000 -0.02807 0.00000 -0.12798 -0.54733 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 0.45640 10 4XX 0.00000 -0.56335 0.00000 -0.63333 0.57981 11 4YY 0.00000 0.59307 0.00000 0.67280 0.56635 12 4ZZ 0.00000 0.00534 0.00000 -0.00142 -0.53849 13 4XY 0.66784 0.00000 0.75423 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 0.04926 17 2S 0.00000 0.00620 0.00000 -0.01371 0.48368 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.01190 0.00000 0.00311 0.45078 21 3S 0.00000 -0.02807 0.00000 0.12798 -0.54733 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 -0.45640 25 4XX 0.00000 -0.56335 0.00000 0.63333 0.57981 26 4YY 0.00000 0.59307 0.00000 -0.67280 0.56635 27 4ZZ 0.00000 0.00534 0.00000 0.00142 -0.53849 28 4XY 0.66784 0.00000 -0.75423 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 -- 2.53697 2.56720 2.80545 3.17188 3.50553 1 1 O 1S 0.00000 0.00000 -0.03395 -0.28748 -0.34706 2 2S 0.00000 0.00000 -0.40323 0.51987 -0.01609 3 2PX 0.00000 -0.01074 0.00000 0.00000 0.00000 4 2PY -0.01098 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.54445 -0.07278 0.19179 6 3S 0.00000 0.00000 3.34878 1.42164 4.09668 7 3PX 0.00000 -0.49773 0.00000 0.00000 0.00000 8 3PY -0.49712 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.20558 -0.04671 -1.18405 10 4XX 0.00000 0.00000 -0.53305 -0.93744 -1.24184 11 4YY 0.00000 0.00000 -0.52046 -0.92869 -1.22997 12 4ZZ 0.00000 0.00000 1.43534 -0.86551 -1.02392 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.01439 0.00000 0.00000 0.00000 15 4YZ 1.01439 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.03395 -0.28748 0.34706 17 2S 0.00000 0.00000 0.40323 0.51987 0.01609 18 2PX 0.00000 0.01074 0.00000 0.00000 0.00000 19 2PY 0.01098 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.54445 0.07278 0.19179 21 3S 0.00000 0.00000 -3.34878 1.42164 -4.09668 22 3PX 0.00000 0.49773 0.00000 0.00000 0.00000 23 3PY 0.49712 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.20558 0.04671 -1.18405 25 4XX 0.00000 0.00000 0.53305 -0.93744 1.24184 26 4YY 0.00000 0.00000 0.52046 -0.92869 1.22997 27 4ZZ 0.00000 0.00000 -1.43534 -0.86551 1.02392 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.01439 0.00000 0.00000 0.00000 30 4YZ 1.01439 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 0.58261 3 2PX 0.00000 0.00000 1.00556 4 2PY 0.00000 0.00000 0.00000 0.41867 5 2PZ -0.04982 0.08257 0.00000 0.00000 0.54012 6 3S -0.24265 0.59934 0.00000 0.00000 0.31805 7 3PX 0.00000 0.00000 0.66525 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24558 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 -0.01624 0.00263 0.00000 0.00000 0.00417 12 4ZZ -0.01336 0.00050 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 -0.00080 0.00906 0.00000 0.00000 0.04008 17 2S 0.00906 -0.02655 0.00000 0.00000 -0.12346 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 -0.04008 0.12346 0.00000 0.00000 -0.47025 21 3S 0.04802 -0.14656 0.00000 0.00000 0.06542 22 3PX 0.00000 0.00000 -0.17712 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24558 0.00000 24 3PZ -0.00054 0.00741 0.00000 0.00000 -0.21574 25 4XX 0.00309 -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 0.72778 7 3PX 0.00000 0.44753 8 3PY 0.00000 0.00000 0.14406 9 3PZ 0.14022 0.00000 0.00000 0.10474 10 4XX -0.00876 0.00000 0.00000 0.00031 0.00036 11 4YY 0.00503 0.00000 0.00000 0.00155 0.00011 12 4ZZ -0.02364 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 0.00309 17 2S -0.14656 0.00000 0.00000 -0.00741 -0.00501 18 2PX 0.00000 -0.17712 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.24558 0.00000 0.00000 20 2PZ -0.06542 0.00000 0.00000 -0.21574 -0.00378 21 3S -0.18622 0.00000 0.00000 0.07675 -0.00199 22 3PX 0.00000 -0.17274 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.14406 0.00000 0.00000 24 3PZ -0.07675 0.00000 0.00000 -0.10031 -0.00073 25 4XX -0.00199 0.00000 0.00000 0.00073 0.00019 26 4YY -0.00409 0.00000 0.00000 0.00086 0.00005 27 4ZZ 0.01122 0.00000 0.00000 -0.01777 -0.00074 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02156 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 0.01777 0.00000 0.00000 0.00000 25 4XX 0.00005 -0.00074 0.00000 0.00000 0.00000 26 4YY -0.00004 -0.00011 0.00000 0.00000 0.00000 27 4ZZ -0.00011 0.00410 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00193 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00263 16 17 18 19 20 16 2 O 1S 2.08068 17 2S -0.19869 0.58261 18 2PX 0.00000 0.00000 1.00556 19 2PY 0.00000 0.00000 0.00000 0.41867 20 2PZ 0.04982 -0.08257 0.00000 0.00000 0.54012 21 3S -0.24265 0.59934 0.00000 0.00000 -0.31805 22 3PX 0.00000 0.00000 0.66525 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24558 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 -0.01624 0.00263 0.00000 0.00000 -0.00417 27 4ZZ -0.01336 0.00050 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 0.72778 22 3PX 0.00000 0.44753 23 3PY 0.00000 0.00000 0.14406 24 3PZ -0.14022 0.00000 0.00000 0.10474 25 4XX -0.00876 0.00000 0.00000 -0.00031 0.00036 26 4YY 0.00503 0.00000 0.00000 -0.00155 0.00011 27 4ZZ -0.02364 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 0.58261 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 0.54012 6 3S -0.04059 0.45768 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 0.12317 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 0.01659 18 2PX 0.00000 0.00000 -0.00571 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01727 0.00000 20 2PZ -0.00041 0.01659 0.00000 0.00000 0.09141 21 3S 0.00202 -0.03695 0.00000 0.00000 -0.01240 22 3PX 0.00000 0.00000 -0.02813 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 0.04439 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 0.72778 7 3PX 0.00000 0.44753 8 3PY 0.00000 0.00000 0.14406 9 3PZ 0.00000 0.00000 0.00000 0.10474 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 -0.02813 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 0.04439 -0.00028 21 3S -0.09131 0.00000 0.00000 -0.04493 -0.00048 22 3PX 0.00000 -0.08470 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 0.02092 -0.00031 25 4XX -0.00048 0.00000 0.00000 -0.00031 0.00002 26 4YY -0.00098 0.00000 0.00000 -0.00037 0.00000 27 4ZZ 0.00465 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 -0.00098 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 0.58261 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 0.54012 21 3S -0.04059 0.45768 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 0.12317 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 0.72778 22 3PX 0.00000 0.44753 23 3PY 0.00000 0.00000 0.14406 24 3PZ 0.00000 0.00000 0.00000 0.10474 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 0.98028 3 2PX 1.31167 4 2PY 0.60390 5 2PZ 0.81150 6 3S 0.94535 7 3PX 0.67375 8 3PY 0.38176 9 3PZ 0.25285 10 4XX -0.01355 11 4YY 0.00277 12 4ZZ 0.02763 13 4XY 0.00000 14 4XZ 0.01458 15 4YZ 0.01434 16 2 O 1S 1.99318 17 2S 0.98028 18 2PX 1.31167 19 2PY 0.60390 20 2PZ 0.81150 21 3S 0.94535 22 3PX 0.67375 23 3PY 0.38176 24 3PZ 0.25285 25 4XX -0.01355 26 4YY 0.00277 27 4ZZ 0.02763 28 4XY 0.00000 29 4XZ 0.01458 30 4YZ 0.01434 Condensed to atoms (all electrons): 1 2 1 O 7.901726 0.098274 2 O 0.098274 7.901726 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): = 43.4070 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= -10.7088 YY= -8.9746 ZZ= -10.2988 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7147 YY= 1.0194 ZZ= -0.3047 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= -7.2751 YYYY= -5.6461 ZZZZ= -27.8448 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1535 XXZZ= -6.6130 YYZZ= -5.3243 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785511908575D+01 E-N=-4.103869540465D+02 KE= 1.490174735705D+02 Symmetry AG KE= 6.923940613707D+01 Symmetry B1G KE= 1.898026433934D-34 Symmetry B2G KE= 5.933126691794D+00 Symmetry B3G KE= 3.350263254463D-33 Symmetry AU KE= 4.119930120366D-34 Symmetry B1U KE= 6.475484538394D+01 Symmetry B2U KE= 4.494859075815D+00 Symmetry B3U KE= 4.595236281857D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.307338 29.039966 2 (SGU)--O -19.307099 29.036916 3 (SGG)--O -1.276782 2.862887 4 (SGU)--O -0.798155 3.340507 5 (SGG)--O -0.531534 2.716849 6 (PIU)--O -0.515322 2.247430 7 (PIU)--O -0.507599 2.297618 8 (PIG)--O -0.250117 2.966563 9 (PIG)--V -0.179224 2.895979 10 (SGU)--V 0.212236 3.894771 11 (SGG)--V 0.676950 1.854972 12 (SGU)--V 0.715035 2.863212 13 (PIU)--V 0.792333 3.376016 14 (PIU)--V 0.809664 3.334037 15 (SGG)--V 0.860188 2.640335 16 (PIG)--V 0.915249 3.261867 17 (PIG)--V 0.926998 3.191463 18 (SGU)--V 1.284633 2.405461 19 (PIU)--V 1.483659 2.811702 20 (PIU)--V 1.514519 2.803492 21 (DLTG)--V 1.537720 2.617600 22 (DLTG)--V 1.539466 2.618382 23 (DLTU)--V 1.923755 3.032638 24 (DLTU)--V 1.925653 3.033389 25 (SGG)--V 2.410403 4.338795 26 (PIG)--V 2.536974 3.751246 27 (PIG)--V 2.567202 3.751065 28 (SGU)--V 2.805452 4.891264 29 (SGG)--V 3.171881 9.314933 30 (SGU)--V 3.505526 9.742330 Total kinetic energy from orbitals= 1.490174735705D+02 Exact polarizability: 3.765 0.000 4.451 0.000 0.000 11.362 Approx polarizability: 4.408 0.000 6.353 0.000 0.000 24.723 ******************************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 optimistaionfinal Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99994 -19.16339 2 O 1 S Val( 2S) 1.80812 -0.98128 3 O 1 S Ryd( 3S) 0.01245 0.97257 4 O 1 S Ryd( 4S) 0.00000 3.21787 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 -0.34018 8 O 1 py Ryd( 3p) 0.00000 0.85499 9 O 1 pz Val( 2p) 1.17289 -0.31072 10 O 1 pz Ryd( 3p) 0.00428 0.91082 11 O 1 dxy Ryd( 3d) 0.00000 1.73074 12 O 1 dxz Ryd( 3d) 0.00274 2.03347 13 O 1 dyz Ryd( 3d) 0.00353 2.00202 14 O 1 dx2y2 Ryd( 3d) 0.00011 1.73247 15 O 1 dz2 Ryd( 3d) 0.00221 2.56492 16 O 2 S Cor( 1S) 1.99994 -19.16339 17 O 2 S Val( 2S) 1.80812 -0.98128 18 O 2 S Ryd( 3S) 0.01245 0.97257 19 O 2 S Ryd( 4S) 0.00000 3.21787 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 -0.34018 23 O 2 py Ryd( 3p) 0.00000 0.85499 24 O 2 pz Val( 2p) 1.17289 -0.31072 25 O 2 pz Ryd( 3p) 0.00428 0.91082 26 O 2 dxy Ryd( 3d) 0.00000 1.73074 27 O 2 dxz Ryd( 3d) 0.00274 2.03347 28 O 2 dyz Ryd( 3d) 0.00353 2.00202 29 O 2 dx2y2 Ryd( 3d) 0.00011 1.73247 30 O 2 dz2 Ryd( 3d) 0.00221 2.56492 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 0.00000 1.99994 5.97050 0.02957 8.00000 O 2 0.00000 1.99994 5.97050 0.02957 8.00000 ======================================================================= * Total * 0.00000 3.99987 11.94100 0.05913 16.00000 Natural Population -------------------------------------------------------- Core 3.99987 ( 99.9968% of 4) Valence 11.94100 ( 99.5083% of 12) Natural Minimal Basis 15.94087 ( 99.6304% of 16) Natural Rydberg Basis 0.05913 ( 0.3696% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.81)2p( 4.16)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.81)2p( 4.16)3S( 0.01)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.98996 0.01004 2 2 0 4 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99987 ( 99.997% of 4) Valence Lewis 11.99008 ( 99.917% of 12) ================== ============================ Total Lewis 15.98996 ( 99.937% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.01004 ( 0.063% of 16) ================== ============================ Total non-Lewis 0.01004 ( 0.063% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 19.94%)p 4.00( 79.85%)d 0.01( 0.21%) 0.0000 -0.4341 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 0.8914 -0.0627 0.0000 0.0000 0.0000 0.0042 -0.0458 ( 50.00%) 0.7071* O 2 s( 19.94%)p 4.00( 79.85%)d 0.01( 0.21%) 0.0000 -0.4341 0.1046 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8914 0.0627 0.0000 0.0000 0.0000 0.0042 -0.0458 2. (2.00000) BD ( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0594 0.0000 0.0000 ( 50.00%) 0.7071* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0018 0.0000 0.0000 0.0000 0.0000 0.0594 0.0000 0.0000 3. (1.99994) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99994) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99946) LP ( 1) O 1 s( 81.07%)p 0.23( 18.92%)d 0.00( 0.01%) 0.0000 0.9000 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 0.4350 -0.0009 0.0000 0.0000 0.0000 -0.0066 -0.0070 6. (1.99559) LP ( 2) O 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0276 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( 81.07%)p 0.23( 18.92%)d 0.00( 0.01%) 0.0000 0.9000 0.0252 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4350 0.0009 0.0000 0.0000 0.0000 -0.0066 -0.0070 8. (1.99559) LP ( 2) O 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.0000 0.0000 0.0000 9. (0.00441) RY*( 1) O 1 s( 0.00%)p 1.00( 61.72%)d 0.62( 38.28%) 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( 41.14%)p 1.43( 58.85%)d 0.00( 0.01%) 0.0000 0.0349 0.6370 -0.0663 0.0000 0.0000 0.0000 0.0000 -0.1109 -0.7591 0.0000 0.0000 0.0000 -0.0083 0.0043 11. (0.00000) RY*( 3) O 1 s( 58.08%)p 0.72( 41.92%)d 0.00( 0.00%) 12. (0.00001) RY*( 4) O 1 s( 0.02%)p 9.65( 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( 38.34%)d 1.61( 61.66%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 17. (0.00000) RY*( 9) O 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 18. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00441) RY*( 1) O 2 s( 0.00%)p 1.00( 61.72%)d 0.62( 38.28%) 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( 41.14%)p 1.43( 58.85%)d 0.00( 0.01%) 0.0000 0.0349 0.6370 -0.0663 0.0000 0.0000 0.0000 0.0000 0.1109 0.7591 0.0000 0.0000 0.0000 -0.0083 0.0043 21. (0.00000) RY*( 3) O 2 s( 58.08%)p 0.72( 41.92%)d 0.00( 0.00%) 22. (0.00001) RY*( 4) O 2 s( 0.02%)p 9.65( 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( 38.34%)d 1.61( 61.66%) 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( 19.94%)p 4.00( 79.85%)d 0.01( 0.21%) ( 50.00%) -0.7071* O 2 s( 19.94%)p 4.00( 79.85%)d 0.01( 0.21%) 30. (0.00000) BD*( 2) O 1 - O 2 ( 50.00%) 0.7071* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) ( 50.00%) -0.7071* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) O 1 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 1) O 1 / 20. RY*( 2) O 2 0.93 20.23 0.122 4. CR ( 1) O 2 / 10. RY*( 2) O 1 0.93 20.23 0.122 5. LP ( 1) O 1 / 20. RY*( 2) O 2 0.99 1.97 0.039 6. LP ( 2) O 1 / 19. RY*( 1) O 2 4.60 1.65 0.078 7. LP ( 1) O 2 / 10. RY*( 2) O 1 0.99 1.97 0.039 8. LP ( 2) O 2 / 9. RY*( 1) O 1 4.60 1.65 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2) 1. BD ( 1) O 1 - O 2 2.00000 -1.08740 2. BD ( 2) O 1 - O 2 2.00000 -0.51532 3. CR ( 1) O 1 1.99994 -19.16350 20(v) 4. CR ( 1) O 2 1.99994 -19.16350 10(v) 5. LP ( 1) O 1 1.99946 -0.90184 20(v) 6. LP ( 2) O 1 1.99559 -0.37520 19(v) 7. LP ( 1) O 2 1.99946 -0.90184 10(v) 8. LP ( 2) O 2 1.99559 -0.37520 9(v) 9. RY*( 1) O 1 0.00441 1.27560 10. RY*( 2) O 1 0.00059 1.06544 11. RY*( 3) O 1 0.00000 0.82489 12. RY*( 4) O 1 0.00001 2.56046 13. RY*( 5) O 1 0.00000 3.18905 14. RY*( 6) O 1 0.00000 1.73074 15. RY*( 7) O 1 0.00000 1.62993 16. RY*( 8) O 1 0.00000 1.99979 17. RY*( 9) O 1 0.00000 1.73268 18. RY*( 10) O 1 0.00000 0.85514 19. RY*( 1) O 2 0.00441 1.27560 20. RY*( 2) O 2 0.00059 1.06544 21. RY*( 3) O 2 0.00000 0.82489 22. RY*( 4) O 2 0.00001 2.56046 23. RY*( 5) O 2 0.00000 3.18905 24. RY*( 6) O 2 0.00000 1.73074 25. RY*( 7) O 2 0.00000 1.62993 26. RY*( 8) O 2 0.00000 1.99979 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 0.35955 30. BD*( 2) O 1 - O 2 0.00000 -0.16088 ------------------------------- Total Lewis 15.98996 ( 99.9372%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01004 ( 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 --- -15.1727 -15.0346 -0.0017 -0.0012 -0.0011 1643.8190 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 1643.8190 Red. masses -- 15.9949 Frc consts -- 25.4648 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 42.21841 42.21841 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) 2.05157 Rotational constant (GHZ): 42.747734 Zero-point vibrational energy 9832.2 (Joules/Mol) 2.34996 (Kcal/Mol) Vibrational temperatures: 2365.09 (Kelvin) Zero-point correction= 0.003745 (Hartree/Particle) Thermal correction to Energy= 0.006108 Thermal correction to Enthalpy= 0.007052 Thermal correction to Gibbs Free Energy= -0.015199 Sum of electronic and zero-point Energies= -150.253679 Sum of electronic and thermal Energies= -150.251316 Sum of electronic and thermal Enthalpies= -150.250372 Sum of electronic and thermal Free Energies= -150.272623 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.833 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 0.979309D+07 6.990920 16.097188 Total V=0 0.516950D+09 8.713448 20.063457 Vib (Bot) 0.189508D-01 -1.722373 -3.965910 Vib (V=0) 0.100036D+01 0.000156 0.000359 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.711169D+07 6.851973 15.777251 Rotational 0.726640D+02 1.861319 4.285847 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000153983 2 8 0.000000000 0.000000000 0.000153983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153983 RMS 0.000088902 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000153983 RMS 0.000153983 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 0.81781 ITU= 0 Eigenvalues --- 0.81781 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.76D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29760 0.00015 0.00000 0.00019 0.00019 2.29779 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.449648D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2158 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RB3LYP|6-31G(d,p)|O2|PP4717|08-Mar -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||o2 optimistaionfinal||0,1|O,0.,0.,-0.6079195218|O,0.,0.,0.6 079195218||Version=EM64W-G09RevD.01|HF=-150.2574243|RMSD=8.765e-011|RM SF=8.890e-005|ZeroPoint=0.0037449|Thermal=0.006108|Dipole=0.,0.,0.|Dip oleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=3 .764975,0.,4.4508844,0.,0.,11.3619463|PG=D*H [C*(O1.O1)]|NImag=0||-0.0 0006841,0.,-0.00006967,0.,0.,0.81780807,0.00006841,0.,0.,-0.00006841,0 .,0.00006967,0.,0.,-0.00006967,0.,0.,-0.81780807,0.,0.,0.81780807||0., 0.,0.00015398,0.,0.,-0.00015398|||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 16:46:08 2018.