Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16
 Initial command:
 /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395973/Gau-1095875.inp" -scrdir="/scratch/webmo-1704971/395973/"
 Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID=   1095877.
  
 Copyright (c) 1988-2019, Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
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 Rights clause in FAR 52.227-19.
  
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 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 16, Revision C.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevC.01  3-Jul-2019
                 8-Sep-2026 
 ******************************************
 %NProcShared=16
 Will use up to   16 processors via shared memory.
 %Mem=88GB
 -------------------------------
 #N B3LYP/6-311+G(2d,p) OPT FREQ
 -------------------------------
 1/18=20,19=15,26=3,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----------
 O2 triplet
 ----------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 3
 O
 O                    1    B1
       Variables:
  B1                    1.241                    
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.241          estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
 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    0.000000
      2          8           0        0.000000    0.000000    1.241000
 ---------------------------------------------------------------------
 Stoichiometry    O2(3)
 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    0.620500
      2          8           0        0.000000    0.000000   -0.620500
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          41.0319074          41.0319074
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    15 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     2 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     6 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    15 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     6 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    13 symmetry adapted basis functions of AG  symmetry.
 There are     2 symmetry adapted basis functions of B1G symmetry.
 There are     6 symmetry adapted basis functions of B2G symmetry.
 There are     6 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    13 symmetry adapted basis functions of B1U symmetry.
 There are     6 symmetry adapted basis functions of B2U symmetry.
 There are     6 symmetry adapted basis functions of B3U symmetry.
    54 basis functions,    84 primitive gaussians,    58 cartesian basis functions
     9 alpha electrons        7 beta electrons
       nuclear repulsion energy        27.2903638186 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=    54 RedAO= T EigKep=  8.70D-04  NBF=    13     2     6     6     2    13     6     6
 NBsUse=    54 1.00D-06 EigRej= -1.00D+00 NBFU=    13     2     6     6     2    13     6     6
 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG)
       Virtual   (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG)
                 (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
                 (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
                 (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU)
                 (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU)
                 (PIG) (PIG) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
                 (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU)
                 (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU)
 The electronic state of the initial guess is 3-SGG.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=15204625.
 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(UB3LYP) =  -150.373234373     A.U. after   10 cycles
            NFock= 10  Conv=0.11D-08     -V/T= 2.0032
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0097 S= 1.0032
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     2.0097,   after     2.0000

 **********************************************************************

            Population analysis using the SCF Density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG)
       Virtual   (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU)
                 (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
                 (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
                 (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU)
                 (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
                 (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU)
                 (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU)
 The electronic state is 3-SGG.
 Alpha  occ. eigenvalues --  -19.29828 -19.29813  -1.29440  -0.86065  -0.56551
 Alpha  occ. eigenvalues --   -0.56551  -0.56003  -0.33194  -0.33194
 Alpha virt. eigenvalues --    0.07027   0.07864   0.12744   0.12744   0.19107
 Alpha virt. eigenvalues --    0.20137   0.20137   0.20451   0.33277   0.89257
 Alpha virt. eigenvalues --    0.91844   0.91844   0.94085   0.99463   0.99463
 Alpha virt. eigenvalues --    1.14325   1.20851   1.20851   1.26228   1.26228
 Alpha virt. eigenvalues --    1.46422   1.58068   1.58068   2.13639   2.18299
 Alpha virt. eigenvalues --    2.18299   2.47662   4.67032   4.68766   4.68766
 Alpha virt. eigenvalues --    4.91432   4.91432   6.12046   6.47609   6.47609
 Alpha virt. eigenvalues --    6.60463   6.60463   6.70730   6.70730   6.74282
 Alpha virt. eigenvalues --    6.74282   6.96258   7.00308  49.65759  49.67878
  Beta  occ. eigenvalues --  -19.26761 -19.26734  -1.23567  -0.77129  -0.52095
  Beta  occ. eigenvalues --   -0.46231  -0.46231
  Beta virt. eigenvalues --   -0.13934  -0.13934   0.08436   0.08488   0.13653
  Beta virt. eigenvalues --    0.13653   0.19071   0.21347   0.21347   0.23881
  Beta virt. eigenvalues --    0.33920   0.90368   0.95114   0.96126   0.96126
  Beta virt. eigenvalues --    1.04041   1.04041   1.17056   1.25193   1.25193
  Beta virt. eigenvalues --    1.29147   1.29147   1.50087   1.64094   1.64094
  Beta virt. eigenvalues --    2.17073   2.21792   2.21792   2.49629   4.68984
  Beta virt. eigenvalues --    4.76258   4.76258   4.99182   4.99182   6.15042
  Beta virt. eigenvalues --    6.59196   6.59196   6.72013   6.72013   6.77054
  Beta virt. eigenvalues --    6.77054   6.80754   6.80754   7.00908   7.04419
  Beta virt. eigenvalues --   49.68792  49.70915
          Condensed to atoms (all electrons):
               1          2
     1  O    7.721389   0.278611
     2  O    0.278611   7.721389
          Atomic-Atomic Spin Densities.
               1          2
     1  O    1.363069  -0.363069
     2  O   -0.363069   1.363069
 Mulliken charges and spin densities:
               1          2
     1  O    0.000000   1.000000
     2  O    0.000000   1.000000
 Sum of Mulliken charges =   0.00000   2.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  O    0.000000   1.000000
     2  O    0.000000   1.000000
 Electronic spatial extent (au):  <R**2>=             44.9732
 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=            -10.1977   YY=            -10.1977   ZZ=            -10.5057
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.1027   YY=              0.1027   ZZ=             -0.2053
   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=             -7.6035 YYYY=             -7.6035 ZZZZ=            -30.3072 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.5345 XXZZ=             -6.6349 YYZZ=             -6.6349
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0000
 N-N= 2.729036381860D+01 E-N=-4.102409698968D+02  KE= 1.498869683831D+02
 Symmetry AG   KE= 6.951339044376D+01
 Symmetry B1G  KE= 2.635527101443D-34
 Symmetry B2G  KE= 3.067203593836D+00
 Symmetry B3G  KE= 3.067203593836D+00
 Symmetry AU   KE= 5.855402838911D-34
 Symmetry B1U  KE= 6.510438246173D+01
 Symmetry B2U  KE= 4.567394144958D+00
 Symmetry B3U  KE= 4.567394144958D+00
 Symmetry AG   SP=-7.843679324471D-16
 Symmetry B1G  SP= 4.689975248062D-35
 Symmetry B2G  SP= 1.000000000000D+00
 Symmetry B3G  SP= 1.000000000000D+00
 Symmetry AU   SP= 5.599033198512D-35
 Symmetry B1U  SP= 1.029214037332D-14
 Symmetry B2U  SP= 1.302504156930D-15
 Symmetry B3U  SP= 9.721015430519D-17
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  O(17)              0.09463     -28.68278     -10.23473      -9.56755
     2  O(17)              0.09463     -28.68278     -10.23473      -9.56755
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        1.264050      1.264050     -2.528100
     2   Atom        1.264050      1.264050     -2.528100
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000     -0.000000      0.000000
     2   Atom        0.000000     -0.000000      0.000000
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -2.5281   182.932    65.275    61.019  0.0000  0.0000  1.0000
     1 O(17)  Bbb     1.2640   -91.466   -32.637   -30.510  0.0127  0.9999  0.0000
              Bcc     1.2640   -91.466   -32.637   -30.510  0.9999 -0.0127  0.0000
 
              Baa    -2.5281   182.932    65.275    61.019  0.0000  0.0000  1.0000
     2 O(17)  Bbb     1.2640   -91.466   -32.637   -30.510 -0.0127  0.9999 -0.0000
              Bcc     1.2640   -91.466   -32.637   -30.510  0.9999  0.0127  0.0000
 

 ---------------------------------------------------------------------------------

 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 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    0.044383099
      2        8          -0.000000000   -0.000000000   -0.044383099
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.044383099 RMS     0.025624594

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.044383099 RMS     0.044383099
 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           0.86653
 ITU=  0
     Eigenvalues ---    0.86653
 RFO step:  Lambda=-2.26734767D-03 EMin= 8.66527275D-01
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.03612314 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.56D-18 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.34515  -0.04438   0.00000  -0.05109  -0.05109   2.29406
         Item               Value     Threshold  Converged?
 Maximum Force            0.044383     0.000450     NO 
 RMS     Force            0.044383     0.000300     NO 
 Maximum Displacement     0.025543     0.001800     NO 
 RMS     Displacement     0.036123     0.001200     NO 
 Predicted change in Energy=-1.136632D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.013517
      2          8           0        0.000000    0.000000    1.227483
 ---------------------------------------------------------------------
 Stoichiometry    O2(3)
 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    0.606983
      2          8           0        0.000000    0.000000   -0.606983
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          42.8797096          42.8797096
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    15 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     2 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     6 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    15 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     6 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    13 symmetry adapted basis functions of AG  symmetry.
 There are     2 symmetry adapted basis functions of B1G symmetry.
 There are     6 symmetry adapted basis functions of B2G symmetry.
 There are     6 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    13 symmetry adapted basis functions of B1U symmetry.
 There are     6 symmetry adapted basis functions of B2U symmetry.
 There are     6 symmetry adapted basis functions of B3U symmetry.
    54 basis functions,    84 primitive gaussians,    58 cartesian basis functions
     9 alpha electrons        7 beta electrons
       nuclear repulsion energy        27.8980848123 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=    54 RedAO= T EigKep=  7.68D-04  NBF=    13     2     6     6     2    13     6     6
 NBsUse=    54 1.00D-06 EigRej= -1.00D+00 NBFU=    13     2     6     6     2    13     6     6
 Initial guess from the checkpoint file:  "/scratch/webmo-1704971/395973/Gau-1095877.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:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG)
       Virtual   (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU)
                 (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
                 (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
                 (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU)
                 (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
                 (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU)
                 (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0096 S= 1.0032
 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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.
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=15204625.
 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(UB3LYP) =  -150.374611751     A.U. after    9 cycles
            NFock=  9  Conv=0.13D-08     -V/T= 2.0027
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0093 S= 1.0031
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     2.0093,   after     2.0000
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 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    0.008410549
      2        8          -0.000000000   -0.000000000   -0.008410549
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008410549 RMS     0.004855833

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.008410549 RMS     0.008410549
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -1.38D-03 DEPred=-1.14D-03 R= 1.21D+00
 TightC=F SS=  1.41D+00  RLast= 5.11D-02 DXNew= 5.0454D-01 1.5326D-01
 Trust test= 1.21D+00 RLast= 5.11D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1
           R1           0.70416
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.70416
 RFO step:  Lambda= 0.00000000D+00 EMin= 7.04158985D-01
 Quartic linear search produced a step of  0.20940.
 Iteration  1 RMS(Cart)=  0.00756412 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 3.28D-19 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.29406  -0.00841  -0.01070  -0.00000  -0.01070   2.28337
         Item               Value     Threshold  Converged?
 Maximum Force            0.008411     0.000450     NO 
 RMS     Force            0.008411     0.000300     NO 
 Maximum Displacement     0.005349     0.001800     NO 
 RMS     Displacement     0.007564     0.001200     NO 
 Predicted change in Energy=-4.968091D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.016347
      2          8           0        0.000000    0.000000    1.224653
 ---------------------------------------------------------------------
 Stoichiometry    O2(3)
 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    0.604153
      2          8           0        0.000000    0.000000   -0.604153
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          43.2824225          43.2824225
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    15 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     2 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     6 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    15 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     6 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    13 symmetry adapted basis functions of AG  symmetry.
 There are     2 symmetry adapted basis functions of B1G symmetry.
 There are     6 symmetry adapted basis functions of B2G symmetry.
 There are     6 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    13 symmetry adapted basis functions of B1U symmetry.
 There are     6 symmetry adapted basis functions of B2U symmetry.
 There are     6 symmetry adapted basis functions of B3U symmetry.
    54 basis functions,    84 primitive gaussians,    58 cartesian basis functions
     9 alpha electrons        7 beta electrons
       nuclear repulsion energy        28.0287837231 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=    54 RedAO= T EigKep=  7.48D-04  NBF=    13     2     6     6     2    13     6     6
 NBsUse=    54 1.00D-06 EigRej= -1.00D+00 NBFU=    13     2     6     6     2    13     6     6
 Initial guess from the checkpoint file:  "/scratch/webmo-1704971/395973/Gau-1095877.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:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG)
       Virtual   (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU)
                 (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
                 (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU)
                 (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
                 (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU)
                 (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0093 S= 1.0031
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=15204625.
 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(UB3LYP) =  -150.374656946     A.U. after    7 cycles
            NFock=  7  Conv=0.19D-08     -V/T= 2.0026
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0092 S= 1.0031
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     2.0092,   after     2.0000
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 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   -0.000015395
      2        8          -0.000000000   -0.000000000    0.000015395
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000015395 RMS     0.000008888

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000015395 RMS     0.000015395
 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= -4.52D-05 DEPred=-4.97D-05 R= 9.10D-01
 TightC=F SS=  1.41D+00  RLast= 1.07D-02 DXNew= 5.0454D-01 3.2092D-02
 Trust test= 9.10D-01 RLast= 1.07D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1
           R1           0.78767
 ITU=  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.78767
 RFO step:  Lambda= 0.00000000D+00 EMin= 7.87671726D-01
 Quartic linear search produced a step of -0.00179.
 Iteration  1 RMS(Cart)=  0.00001356 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 5.87D-22 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.28337   0.00002   0.00002  -0.00000   0.00002   2.28339
         Item               Value     Threshold  Converged?
 Maximum Force            0.000015     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.000010     0.001800     YES
 RMS     Displacement     0.000014     0.001200     YES
 Predicted change in Energy=-1.503862D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.2083         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.016347
      2          8           0        0.000000    0.000000    1.224653
 ---------------------------------------------------------------------
 Stoichiometry    O2(3)
 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    0.604153
      2          8           0        0.000000    0.000000   -0.604153
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          43.2824225          43.2824225

 **********************************************************************

            Population analysis using the SCF Density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG)
       Virtual   (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU)
                 (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
                 (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU)
                 (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
                 (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU)
                 (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU)
 The electronic state is 3-SGG.
 Alpha  occ. eigenvalues --  -19.29462 -19.29444  -1.31925  -0.85056  -0.57580
 Alpha  occ. eigenvalues --   -0.57580  -0.56477  -0.32169  -0.32169
 Alpha virt. eigenvalues --    0.07913   0.08051   0.12672   0.12672   0.19104
 Alpha virt. eigenvalues --    0.20231   0.20231   0.23961   0.33404   0.89366
 Alpha virt. eigenvalues --    0.91775   0.91775   0.93210   0.99467   0.99467
 Alpha virt. eigenvalues --    1.13904   1.19943   1.19943   1.27839   1.27839
 Alpha virt. eigenvalues --    1.46829   1.59346   1.59346   2.18909   2.21125
 Alpha virt. eigenvalues --    2.21125   2.47445   4.68287   4.68287   4.71117
 Alpha virt. eigenvalues --    4.93073   4.93073   6.16851   6.47912   6.47912
 Alpha virt. eigenvalues --    6.60516   6.60516   6.70574   6.70574   6.74855
 Alpha virt. eigenvalues --    6.74855   6.90629   7.05906  49.65986  49.70916
  Beta  occ. eigenvalues --  -19.26397 -19.26365  -1.26202  -0.76148  -0.52459
  Beta  occ. eigenvalues --   -0.47344  -0.47344
  Beta virt. eigenvalues --   -0.12879  -0.12879   0.08545   0.09101   0.13545
  Beta virt. eigenvalues --    0.13545   0.19057   0.21470   0.21470   0.27763
  Beta virt. eigenvalues --    0.34082   0.90496   0.94199   0.95944   0.95944
  Beta virt. eigenvalues --    1.04078   1.04078   1.16641   1.24232   1.24232
  Beta virt. eigenvalues --    1.30883   1.30883   1.50523   1.65410   1.65410
  Beta virt. eigenvalues --    2.22307   2.24621   2.24621   2.49410   4.73120
  Beta virt. eigenvalues --    4.75772   4.75772   5.00828   5.00828   6.19977
  Beta virt. eigenvalues --    6.59480   6.59480   6.72062   6.72062   6.76821
  Beta virt. eigenvalues --    6.76821   6.81314   6.81314   6.94747   7.10467
  Beta virt. eigenvalues --   49.69018  49.73953
          Condensed to atoms (all electrons):
               1          2
     1  O    7.727601   0.272399
     2  O    0.272399   7.727601
          Atomic-Atomic Spin Densities.
               1          2
     1  O    1.395701  -0.395701
     2  O   -0.395701   1.395701
 Mulliken charges and spin densities:
               1          2
     1  O   -0.000000   1.000000
     2  O   -0.000000   1.000000
 Sum of Mulliken charges =  -0.00000   2.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  O   -0.000000   1.000000
     2  O   -0.000000   1.000000
 Electronic spatial extent (au):  <R**2>=             43.7893
 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=            -10.1376   YY=            -10.1376   ZZ=            -10.5721
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.1448   YY=              0.1448   ZZ=             -0.2896
   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=             -7.5109 YYYY=             -7.5109 ZZZZ=            -29.2631 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.5036 XXZZ=             -6.4322 YYZZ=             -6.4322
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0000
 N-N= 2.802878372309D+01 E-N=-4.117626853843D+02  KE= 1.499912788887D+02
 Symmetry AG   KE= 6.960504601046D+01
 Symmetry B1G  KE= 2.912991589259D-34
 Symmetry B2G  KE= 3.078859186714D+00
 Symmetry B3G  KE= 3.078859186714D+00
 Symmetry AU   KE= 6.695543558145D-34
 Symmetry B1U  KE= 6.507075615238D+01
 Symmetry B2U  KE= 4.578879176212D+00
 Symmetry B3U  KE= 4.578879176212D+00
 Symmetry AG   SP=-9.593427010255D-16
 Symmetry B1G  SP= 5.320533991872D-35
 Symmetry B2G  SP= 1.000000000000D+00
 Symmetry B3G  SP= 1.000000000000D+00
 Symmetry AU   SP= 6.659463877762D-35
 Symmetry B1U  SP=-1.192879629320D-15
 Symmetry B2U  SP=-1.323534333588D-15
 Symmetry B3U  SP=-6.041526396166D-16
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  O(17)              0.09366     -28.38879     -10.12983      -9.46948
     2  O(17)              0.09366     -28.38879     -10.12983      -9.46948
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        1.262315      1.262315     -2.524631
     2   Atom        1.262315      1.262315     -2.524631
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000     -0.000000      0.000000
     2   Atom        0.000000     -0.000000      0.000000
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -2.5246   182.681    65.185    60.936  0.0000  0.0000  1.0000
     1 O(17)  Bbb     1.2623   -91.340   -32.592   -30.468  0.9998  0.0222  0.0000
              Bcc     1.2623   -91.340   -32.592   -30.468 -0.0222  0.9998 -0.0000
 
              Baa    -2.5246   182.681    65.185    60.936  0.0000  0.0000  1.0000
     2 O(17)  Bbb     1.2623   -91.340   -32.592   -30.468  1.0000  0.0000  0.0000
              Bcc     1.2623   -91.340   -32.592   -30.468  0.0000  1.0000  0.0000
 

 ---------------------------------------------------------------------------------

 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Final structure in terms of initial Z-matrix:
 O
 O,1,B1
      Variables:
 B1=1.20830578
 Unable to Open any file for archive entry.
 1\1\GINC-COMPUTE-0-0\FOpt\UB3LYP\6-311+G(2d,p)\O2(3)\ESSELMAN\08-Sep-2
 026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\O2 triplet\\0,3\O,0.,0.,0.0163
 471079\O,0.,0.,1.2246528921\\Version=ES64L-G16RevC.01\State=3-SGG\HF=-
 150.3746569\S2=2.009194\S2-1=0.\S2A=2.000044\RMSD=1.917e-09\RMSF=8.888
 e-06\Dipole=0.,0.,0.\Quadrupole=0.1076686,0.1076686,-0.2153373,0.,0.,0
 .\PG=D*H [C*(O1.O1)]\\@
 The archive entry for this job was punched.


 I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING,
 BUT YOU ARE ABSOLUTELY RIGHT.
     M.S.GORDON, IN A NDSU FACULTY MEETING
 Job cpu time:       0 days  0 hours  1 minutes 13.9 seconds.
 Elapsed time:       0 days  0 hours  0 minutes  6.3 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Tue Sep  8 08:25:35 2026.
 Link1:  Proceeding to internal job step number  2.
 ----------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-311+G(2d,p) F
 req
 ----------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=2,140=1/1,2,3;
 4/5=101/1;
 5/5=2,38=6,98=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=2,8=2,9=2,10=2,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "/scratch/webmo-1704971/395973/Gau-1095877.chk"
 ----------
 O2 triplet
 ----------
 Charge =  0 Multiplicity = 3
 Redundant internal coordinates found in file.  (old form).
 O,0,0.,0.,0.0163471079
 O,0,0.,0.,1.2246528921
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.2083         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
 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    0.016347
      2          8           0        0.000000    0.000000    1.224653
 ---------------------------------------------------------------------
 Stoichiometry    O2(3)
 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    0.604153
      2          8           0        0.000000    0.000000   -0.604153
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          43.2824225          43.2824225
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    15 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     2 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     6 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    15 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     6 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    13 symmetry adapted basis functions of AG  symmetry.
 There are     2 symmetry adapted basis functions of B1G symmetry.
 There are     6 symmetry adapted basis functions of B2G symmetry.
 There are     6 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    13 symmetry adapted basis functions of B1U symmetry.
 There are     6 symmetry adapted basis functions of B2U symmetry.
 There are     6 symmetry adapted basis functions of B3U symmetry.
    54 basis functions,    84 primitive gaussians,    58 cartesian basis functions
     9 alpha electrons        7 beta electrons
       nuclear repulsion energy        28.0287837231 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=    54 RedAO= T EigKep=  7.48D-04  NBF=    13     2     6     6     2    13     6     6
 NBsUse=    54 1.00D-06 EigRej= -1.00D+00 NBFU=    13     2     6     6     2    13     6     6
 Initial guess from the checkpoint file:  "/scratch/webmo-1704971/395973/Gau-1095877.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:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG)
       Virtual   (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU)
                 (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
                 (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU)
                 (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
                 (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU)
                 (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0092 S= 1.0031
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=15204625.
 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(UB3LYP) =  -150.374656946     A.U. after    1 cycles
            NFock=  1  Conv=0.13D-09     -V/T= 2.0026
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0092 S= 1.0031
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     2.0092,   after     2.0000
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    54
 NBasis=    54 NAE=     9 NBE=     7 NFC=     0 NFV=     0
 NROrb=     54 NOA=     9 NOB=     7 NVA=    45 NVB=    47

 **** Warning!!: The largest alpha MO coefficient is  0.20336905D+02


 **** Warning!!: The largest beta MO coefficient is  0.20352328D+02

 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 and R2 ints in memory in symmetry-blocked form, NReq=15150694.
          There are     6 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=     6.
      6 vectors produced by pass  0 Test12= 1.22D-14 1.67D-08 XBig12= 2.86D+01 3.35D+00.
 AX will form     6 AO Fock derivatives at one time.
      6 vectors produced by pass  1 Test12= 1.22D-14 1.67D-08 XBig12= 2.69D+01 2.02D+00.
      6 vectors produced by pass  2 Test12= 1.22D-14 1.67D-08 XBig12= 1.50D+00 4.91D-01.
      6 vectors produced by pass  3 Test12= 1.22D-14 1.67D-08 XBig12= 5.87D-02 8.42D-02.
      6 vectors produced by pass  4 Test12= 1.22D-14 1.67D-08 XBig12= 8.32D-04 1.31D-02.
      6 vectors produced by pass  5 Test12= 1.22D-14 1.67D-08 XBig12= 2.86D-05 3.18D-03.
      6 vectors produced by pass  6 Test12= 1.22D-14 1.67D-08 XBig12= 2.09D-07 1.24D-04.
      4 vectors produced by pass  7 Test12= 1.22D-14 1.67D-08 XBig12= 1.12D-09 1.01D-05.
      1 vectors produced by pass  8 Test12= 1.22D-14 1.67D-08 XBig12= 5.04D-12 7.33D-07.
      1 vectors produced by pass  9 Test12= 1.22D-14 1.67D-08 XBig12= 2.24D-14 4.75D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 4.44D-16
 Solved reduced A of dimension    48 with     6 vectors.
 Isotropic polarizability for W=    0.000000        9.05 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:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG)
       Virtual   (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU)
                 (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
                 (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU)
                 (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
                 (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU)
                 (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU)
 The electronic state is 3-SGG.
 Alpha  occ. eigenvalues --  -19.29462 -19.29444  -1.31925  -0.85056  -0.57580
 Alpha  occ. eigenvalues --   -0.57580  -0.56477  -0.32169  -0.32169
 Alpha virt. eigenvalues --    0.07913   0.08051   0.12672   0.12672   0.19104
 Alpha virt. eigenvalues --    0.20231   0.20231   0.23961   0.33404   0.89366
 Alpha virt. eigenvalues --    0.91775   0.91775   0.93210   0.99467   0.99467
 Alpha virt. eigenvalues --    1.13904   1.19943   1.19943   1.27839   1.27839
 Alpha virt. eigenvalues --    1.46829   1.59346   1.59346   2.18909   2.21125
 Alpha virt. eigenvalues --    2.21125   2.47445   4.68287   4.68287   4.71117
 Alpha virt. eigenvalues --    4.93073   4.93073   6.16851   6.47912   6.47912
 Alpha virt. eigenvalues --    6.60516   6.60516   6.70574   6.70574   6.74855
 Alpha virt. eigenvalues --    6.74855   6.90629   7.05906  49.65986  49.70916
  Beta  occ. eigenvalues --  -19.26397 -19.26365  -1.26202  -0.76148  -0.52459
  Beta  occ. eigenvalues --   -0.47344  -0.47344
  Beta virt. eigenvalues --   -0.12879  -0.12879   0.08545   0.09101   0.13545
  Beta virt. eigenvalues --    0.13545   0.19057   0.21470   0.21470   0.27763
  Beta virt. eigenvalues --    0.34082   0.90496   0.94199   0.95944   0.95944
  Beta virt. eigenvalues --    1.04078   1.04078   1.16641   1.24232   1.24232
  Beta virt. eigenvalues --    1.30883   1.30883   1.50523   1.65410   1.65410
  Beta virt. eigenvalues --    2.22307   2.24621   2.24621   2.49410   4.73120
  Beta virt. eigenvalues --    4.75772   4.75772   5.00828   5.00828   6.19977
  Beta virt. eigenvalues --    6.59480   6.59480   6.72062   6.72062   6.76821
  Beta virt. eigenvalues --    6.76821   6.81314   6.81314   6.94747   7.10467
  Beta virt. eigenvalues --   49.69018  49.73953
          Condensed to atoms (all electrons):
               1          2
     1  O    7.727601   0.272399
     2  O    0.272399   7.727601
          Atomic-Atomic Spin Densities.
               1          2
     1  O    1.395701  -0.395701
     2  O   -0.395701   1.395701
 Mulliken charges and spin densities:
               1          2
     1  O    0.000000   1.000000
     2  O    0.000000   1.000000
 Sum of Mulliken charges =   0.00000   2.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  O    0.000000   1.000000
     2  O    0.000000   1.000000
 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):  <R**2>=             43.7893
 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=            -10.1376   YY=            -10.1376   ZZ=            -10.5721
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.1448   YY=              0.1448   ZZ=             -0.2896
   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=             -7.5109 YYYY=             -7.5109 ZZZZ=            -29.2631 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.5036 XXZZ=             -6.4322 YYZZ=             -6.4322
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0000
 N-N= 2.802878372309D+01 E-N=-4.117626854941D+02  KE= 1.499912789436D+02
 Symmetry AG   KE= 6.960504602617D+01
 Symmetry B1G  KE= 2.912991586806D-34
 Symmetry B2G  KE= 3.078859192584D+00
 Symmetry B3G  KE= 3.078859192584D+00
 Symmetry AU   KE= 6.695543566836D-34
 Symmetry B1U  KE= 6.507075616338D+01
 Symmetry B2U  KE= 4.578879184430D+00
 Symmetry B3U  KE= 4.578879184430D+00
 Symmetry AG   SP= 9.876675603475D-16
 Symmetry B1G  SP= 5.320533975420D-35
 Symmetry B2G  SP= 1.000000000000D+00
 Symmetry B3G  SP= 1.000000000000D+00
 Symmetry AU   SP= 6.659463917492D-35
 Symmetry B1U  SP= 1.171585737390D-15
 Symmetry B2U  SP=-5.064253662958D-16
 Symmetry B3U  SP= 2.257228082565D-16
  Exact polarizability:       6.226       0.000       6.226       0.000      -0.000      14.690
 Approx polarizability:       7.434      -0.000       7.434      -0.000      -0.000      25.275
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  O(17)              0.09366     -28.38879     -10.12983      -9.46948
     2  O(17)              0.09366     -28.38879     -10.12983      -9.46948
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        1.262316      1.262316     -2.524631
     2   Atom        1.262316      1.262316     -2.524631
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000     -0.000000      0.000000
     2   Atom        0.000000     -0.000000      0.000000
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -2.5246   182.681    65.185    60.936  0.0000  0.0000  1.0000
     1 O(17)  Bbb     1.2623   -91.340   -32.592   -30.468  0.0000  1.0000  0.0000
              Bcc     1.2623   -91.340   -32.592   -30.468  1.0000  0.0000  0.0000
 
              Baa    -2.5246   182.681    65.185    60.936  0.0000  0.0000  1.0000
     2 O(17)  Bbb     1.2623   -91.340   -32.592   -30.468  0.0303  0.9995  0.0000
              Bcc     1.2623   -91.340   -32.592   -30.468  0.9995 -0.0303  0.0000
 

 ---------------------------------------------------------------------------------

 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -2.0988   -2.0988   -0.0012   -0.0012    0.0015 1628.9860
 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 --   1628.9860
 Red. masses --     15.9949
 Frc consts  --     25.0073
 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 --            0.000000         41.696862         41.696862
           X                  -0.000000          1.000000         -0.000000
           Y                   0.000000          0.000000          1.000000
           Z                   1.000000          0.000000         -0.000000
 This molecule is a prolate symmetric top.
 Rotational symmetry number  2.
 Rotational temperature (Kelvin)      2.07723
 Rotational constant (GHZ):          43.282422
 Zero-point vibrational energy       9743.5 (Joules/Mol)
                                    2.32875 (Kcal/Mol)
 Vibrational temperatures:   2343.75
          (Kelvin)
 
 Zero-point correction=                           0.003711 (Hartree/Particle)
 Thermal correction to Energy=                    0.006074
 Thermal correction to Enthalpy=                  0.007019
 Thermal correction to Gibbs Free Energy=        -0.016258
 Sum of electronic and zero-point Energies=           -150.370946
 Sum of electronic and thermal Energies=              -150.368583
 Sum of electronic and thermal Enthalpies=            -150.367638
 Sum of electronic and thermal Free Energies=         -150.390915
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    3.812              5.015             48.990
 Electronic               0.000              0.000              2.183
 Translational            0.889              2.981             36.321
 Rotational               0.592              1.987             10.479
 Vibrational              2.331              0.047              0.007
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.300742D+08          7.478193         17.219177
 Total V=0       0.153173D+10          9.185181         21.149661
 Vib (Bot)       0.196417D-01         -1.706820         -3.930098
 Vib (V=0)       0.100039D+01          0.000167          0.000386
 Electronic      0.300000D+01          0.477121          1.098612
 Translational   0.711167D+07          6.851972         15.777248
 Rotational      0.717663D+02          1.855920          4.273415
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000000000   -0.000000000   -0.000015397
      2        8          -0.000000000    0.000000000    0.000015397
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000015397 RMS     0.000008889
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000015397 RMS     0.000015397
 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           0.80312
 ITU=  0
     Eigenvalues ---    0.80312
 Angle between quadratic step and forces=   0.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00001356 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.44D-16 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.28337   0.00002   0.00000   0.00002   0.00002   2.28339
         Item               Value     Threshold  Converged?
 Maximum Force            0.000015     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.000010     0.001800     YES
 RMS     Displacement     0.000014     0.001200     YES
 Predicted change in Energy=-1.475858D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.2083         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Dipole is zero, so no output in dipole orientation.

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.000000D+00      0.000000D+00      0.000000D+00
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.000000D+00      0.000000D+00      0.000000D+00

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.904747D+01      0.134070D+01      0.149173D+01
   aniso      0.846394D+01      0.125423D+01      0.139552D+01
   xx         0.622616D+01      0.922622D+00      0.102655D+01
   yx         0.000000D+00      0.000000D+00      0.000000D+00
   yy         0.622616D+01      0.922622D+00      0.102655D+01
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.146901D+02      0.217685D+01      0.242207D+01

 ----------------------------------------------------------------------
 Unable to Open any file for archive entry.
 1\1\GINC-COMPUTE-0-0\Freq\UB3LYP\6-311+G(2d,p)\O2(3)\ESSELMAN\08-Sep-2
 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-311+G(
 2d,p) Freq\\O2 triplet\\0,3\O,0.,0.,0.0163471079\O,0.,0.,1.2246528921\
 \Version=ES64L-G16RevC.01\State=3-SGG\HF=-150.3746569\S2=2.009194\S2-1
 =0.\S2A=2.000044\RMSD=1.276e-10\RMSF=8.889e-06\ZeroPoint=0.0037111\The
 rmal=0.0060744\ETot=-150.3685825\HTot=-150.3676383\GTot=-150.390915\Di
 pole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.
 ,0.,0.,0.\Polar=6.2261591,0.,6.2261591,0.,0.,14.6901036\Quadrupole=0.1
 076686,0.1076686,-0.2153373,0.,0.,0.\PG=D*H [C*(O1.O1)]\NImag=0\\-0.00
 000133,0.,-0.00000133,0.,0.,0.80311566,0.00000133,0.,0.,-0.00000133,0.
 ,0.00000133,0.,0.,-0.00000133,0.,0.,-0.80311566,0.,0.,0.80311566\\0.,0
 .,0.00001540,0.,0.,-0.00001540\\\@
 The archive entry for this job was punched.


 THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE

                                       -- BERTRAND RUSSELL
 Job cpu time:       0 days  0 hours  0 minutes 41.1 seconds.
 Elapsed time:       0 days  0 hours  0 minutes  3.3 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Tue Sep  8 08:25:39 2026.