 Entering Gaussian System, Link 0=g16
 Initial command:
 /N/soft/cle6/gaussian/g16/g16/l1.exe "/N/dc2/scratch/virgandh/Gau-43474.inp" -scrdir="/N/dc2/scratch/virgandh/"
 Entering Link 1 = /N/soft/cle6/gaussian/g16/g16/l1.exe PID=     43523.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            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
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 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, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                13-Feb-2020 
 ******************************************
 %NProcShared=24
 Will use up to   24 processors via shared memory.
 ---------------------
 #n B3LYP/6-31G(d) Opt
 ---------------------
 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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
 --
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 O                    -4.44919  -7.61534  -5.46179 
 O                    -4.31225  -6.31504  -5.31236 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.316          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       -4.449190   -7.615340   -5.461790
      2          8           0       -4.312250   -6.315040   -5.312360
 ---------------------------------------------------------------------
 Stoichiometry    O2(1+,2)
 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    0.658001
      2          8           0        0.000000    0.000000   -0.658001
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          36.4881623          36.4881623
 Standard basis: 6-31G(d) (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        7 beta electrons
       nuclear repulsion energy        25.7350175096 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  9.80D-03  NBF=     8     1     3     3     1     8     3     3
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=     8     1     3     3     1     8     3     3
 ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       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)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=20806417.
 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) =  -149.804228477     A.U. after    9 cycles
            NFock=  9  Conv=0.90D-08     -V/T= 2.0129
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       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)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (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 --  -19.85630 -19.85612  -1.69477  -1.30737  -0.98310
 Alpha  occ. eigenvalues --   -0.98153  -0.93994  -0.79274
 Alpha virt. eigenvalues --   -0.67152  -0.37939   0.30438   0.36049   0.38476
 Alpha virt. eigenvalues --    0.39612   0.50853   0.52297   0.53473   0.87310
 Alpha virt. eigenvalues --    1.01948   1.02198   1.12974   1.13130   1.43299
 Alpha virt. eigenvalues --    1.43479   1.74227   2.00412   2.00452   2.43963
 Alpha virt. eigenvalues --    2.70502   3.04618
  Beta  occ. eigenvalues --  -19.84058 -19.84035  -1.66271  -1.26045  -0.96332
  Beta  occ. eigenvalues --   -0.92525  -0.88156
  Beta virt. eigenvalues --   -0.65352  -0.60568  -0.35671   0.31315   0.36816
  Beta virt. eigenvalues --    0.40372   0.43233   0.51414   0.54203   0.56755
  Beta virt. eigenvalues --    0.88475   1.02231   1.04976   1.15957   1.15975
  Beta virt. eigenvalues --    1.46934   1.46936   1.76081   2.01006   2.04062
  Beta virt. eigenvalues --    2.45362   2.72749   3.06843
          Condensed to atoms (all electrons):
               1          2
     1  O    7.288232   0.211768
     2  O    0.211768   7.288232
          Atomic-Atomic Spin Densities.
               1          2
     1  O    0.602107  -0.102107
     2  O   -0.102107   0.602107
 Mulliken charges and spin densities:
               1          2
     1  O    0.500000   0.500000
     2  O    0.500000   0.500000
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  O    0.500000   0.500000
     2  O    0.500000   0.500000
 Electronic spatial extent (au):  <R**2>=             41.4548
 Charge=              1.0000 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=             -7.9242   YY=             -8.6654   ZZ=             -5.8946
   XY=             -0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.4295   YY=             -1.1706   ZZ=              1.6001
   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=             -4.7304 YYYY=             -5.3294 ZZZZ=            -24.2498 XXXY=             -0.0000
 XXXZ=              0.0000 YYYX=             -0.0000 YYYZ=             -0.0000 ZZZX=              0.0000
 ZZZY=             -0.0000 XXYY=             -1.6766 XXZZ=             -4.8646 YYZZ=             -5.4079
 XXYZ=             -0.0000 YYXZ=              0.0000 ZZXY=             -0.0000
 N-N= 2.573501750965D+01 E-N=-3.976563093452D+02  KE= 1.479005564314D+02
 Symmetry AG   KE= 6.956772405610D+01
 Symmetry B1G  KE= 7.696416363024D-32
 Symmetry B2G  KE= 9.134688252107D-32
 Symmetry B3G  KE= 3.228542085841D+00
 Symmetry AU   KE= 8.535036817389D-32
 Symmetry B1U  KE= 6.520934068002D+01
 Symmetry B2U  KE= 4.972789201674D+00
 Symmetry B3U  KE= 4.922160407752D+00
 Symmetry AG   SP=-1.593490136601D-14
 Symmetry B1G  SP= 2.383773593006D-34
 Symmetry B2G  SP= 1.643661208465D-32
 Symmetry B3G  SP= 1.000000000000D+00
 Symmetry AU   SP= 3.042240514815D-34
 Symmetry B1U  SP= 3.776692701737D-15
 Symmetry B2U  SP= 1.412095610964D-15
 Symmetry B3U  SP=-7.608113154329D-16
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  O(17)              0.06746     -40.89350     -14.59182     -13.64060
     2  O(17)              0.06746     -40.89350     -14.59182     -13.64060
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -1.282059      2.539841     -1.257782
     2   Atom       -1.282059      2.539841     -1.257782
 --------------------------------------------------------
                        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    -1.2821    92.769    33.102    30.944  1.0000  0.0000  0.0000
     1 O(17)  Bbb    -1.2578    91.012    32.475    30.358  0.0000  0.0000  1.0000
              Bcc     2.5398  -183.781   -65.578   -61.303 -0.0000  1.0000 -0.0000
 
              Baa    -1.2821    92.769    33.102    30.944  1.0000 -0.0000  0.0000
     2 O(17)  Bbb    -1.2578    91.012    32.475    30.358  0.0000  0.0000  1.0000
              Bcc     2.5398  -183.781   -65.578   -61.303  0.0000  1.0000 -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           0.023685153    0.224899987    0.025845424
      2        8          -0.023685153   -0.224899987   -0.025845424
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.224899987 RMS     0.131414074

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.227615853 RMS     0.227615853
 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           0.62938
 ITU=  0
     Eigenvalues ---    0.62938
 RFO step:  Lambda=-7.36896706D-02 EMin= 6.29380053D-01
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.927
 Iteration  1 RMS(Cart)=  0.14142136 RMS(Int)=  0.10000000
 Iteration  2 RMS(Cart)=  0.07071068 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.78D-15 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.48688  -0.22762   0.00000  -0.30000  -0.30000   2.18688
         Item               Value     Threshold  Converged?
 Maximum Force            0.227616     0.000450     NO 
 RMS     Force            0.227616     0.000300     NO 
 Maximum Displacement     0.148210     0.001800     NO 
 RMS     Displacement     0.212132     0.001200     NO 
 Predicted change in Energy=-3.996265D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -4.440930   -7.536911   -5.452777
      2          8           0       -4.320510   -6.393469   -5.321373
 ---------------------------------------------------------------------
 Stoichiometry    O2(1+,2)
 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    0.578625
      2          8           0        0.000000    0.000000   -0.578625
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          47.1858257          47.1858257
 Standard basis: 6-31G(d) (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        7 beta electrons
       nuclear repulsion energy        29.2653856972 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=  5.94D-03  NBF=     8     1     3     3     1     8     3     3
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=     8     1     3     3     1     8     3     3
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-43523.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) (SGG) (PIU) (PIU) (?A)
       Virtual   (?A) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (?A)
                 (?A) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU)
                 (SGG) (?A) (?A) (SGU) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 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 and R2 ints in memory in symmetry-blocked form, NReq=20806417.
 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) =  -149.855199285     A.U. after   10 cycles
            NFock= 10  Conv=0.47D-08     -V/T= 2.0102
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 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           0.007820270    0.074256592    0.008533540
      2        8          -0.007820270   -0.074256592   -0.008533540
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.074256592 RMS     0.043389781

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.075153306 RMS     0.075153306
 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= -5.10D-02 DEPred=-4.00D-02 R= 1.28D+00
 TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
 Trust test= 1.28D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1
           R1           0.50821
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.50821
 RFO step:  Lambda= 0.00000000D+00 EMin= 5.08208489D-01
 Quartic linear search produced a step of  0.23793.
 Iteration  1 RMS(Cart)=  0.05047254 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 0.00D+00 for atom     0.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.18688  -0.07515  -0.07138  -0.00000  -0.07138   2.11550
         Item               Value     Threshold  Converged?
 Maximum Force            0.075153     0.000450     NO 
 RMS     Force            0.075153     0.000300     NO 
 Maximum Displacement     0.035264     0.001800     NO 
 RMS     Displacement     0.050473     0.001200     NO 
 Predicted change in Energy=-4.069714D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -4.438965   -7.518250   -5.450632
      2          8           0       -4.322475   -6.412130   -5.323518
 ---------------------------------------------------------------------
 Stoichiometry    O2(1+,2)
 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    0.559738
      2          8           0        0.000000    0.000000   -0.559738
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          50.4237243          50.4237243
 Standard basis: 6-31G(d) (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        7 beta electrons
       nuclear repulsion energy        30.2528248150 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=  5.19D-03  NBF=     8     1     3     3     1     8     3     3
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=     8     1     3     3     1     8     3     3
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-43523.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) (SGG) (PIU) (PIG)
       Virtual   (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
                 (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (PIU) (SGG) (PIU)
       Virtual   (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (DLTG) (DLTG) (PIU) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 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 and R2 ints in memory in symmetry-blocked form, NReq=20806417.
 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) =  -149.857859404     A.U. after    8 cycles
            NFock=  8  Conv=0.87D-08     -V/T= 2.0091
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 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          -0.000484805   -0.004603420   -0.000529023
      2        8           0.000484805    0.004603420    0.000529023
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004603420 RMS     0.002689881

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004659011 RMS     0.004659011
 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 -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -2.66D-03 DEPred=-4.07D-03 R= 6.54D-01
 TightC=F SS=  1.41D+00  RLast= 7.14D-02 DXNew= 8.4853D-01 2.1414D-01
 Trust test= 6.54D-01 RLast= 7.14D-02 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1
           R1           1.11815
 ITU=  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    1.11815
 RFO step:  Lambda= 0.00000000D+00 EMin= 1.11814930D+00
 Quartic linear search produced a step of -0.05087.
 Iteration  1 RMS(Cart)=  0.00256772 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.78D-15 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.11550   0.00466   0.00363   0.00000   0.00363   2.11914
         Item               Value     Threshold  Converged?
 Maximum Force            0.004659     0.000450     NO 
 RMS     Force            0.004659     0.000300     NO 
 Maximum Displacement     0.001794     0.001800     YES
 RMS     Displacement     0.002568     0.001200     NO 
 Predicted change in Energy=-9.546117D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -4.439065   -7.519199   -5.450742
      2          8           0       -4.322375   -6.411181   -5.323408
 ---------------------------------------------------------------------
 Stoichiometry    O2(1+,2)
 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    0.560699
      2          8           0        0.000000    0.000000   -0.560699
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          50.2510626          50.2510626
 Standard basis: 6-31G(d) (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        7 beta electrons
       nuclear repulsion energy        30.2009843059 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=  5.23D-03  NBF=     8     1     3     3     1     8     3     3
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=     8     1     3     3     1     8     3     3
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-43523.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)
       Virtual   (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
                 (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (PIU) (SGG) (PIU)
       Virtual   (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
                 (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=20806417.
 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) =  -149.857867824     A.U. after    6 cycles
            NFock=  6  Conv=0.54D-08     -V/T= 2.0092
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 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           0.000001027    0.000009749    0.000001120
      2        8          -0.000001027   -0.000009749   -0.000001120
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000009749 RMS     0.000005696

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000009866 RMS     0.000009866
 Search for a local minimum.
 Step number   4 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    3    4
 DE= -8.42D-06 DEPred=-9.55D-06 R= 8.82D-01
 TightC=F SS=  1.41D+00  RLast= 3.63D-03 DXNew= 8.4853D-01 1.0894D-02
 Trust test= 8.82D-01 RLast= 3.63D-03 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1
           R1           1.28573
 ITU=  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    1.28573
 RFO step:  Lambda= 0.00000000D+00 EMin= 1.28573137D+00
 Quartic linear search produced a step of -0.00213.
 Iteration  1 RMS(Cart)=  0.00000547 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 0.00D+00 for atom     0.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.11914  -0.00001  -0.00001   0.00000  -0.00001   2.11913
         Item               Value     Threshold  Converged?
 Maximum Force            0.000010     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.000004     0.001800     YES
 RMS     Displacement     0.000005     0.001200     YES
 Predicted change in Energy=-3.785478D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1214         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -4.439065   -7.519199   -5.450742
      2          8           0       -4.322375   -6.411181   -5.323408
 ---------------------------------------------------------------------
 Stoichiometry    O2(1+,2)
 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    0.560699
      2          8           0        0.000000    0.000000   -0.560699
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          50.2510626          50.2510626

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
       Virtual   (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
                 (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (PIU) (SGG) (PIU)
       Virtual   (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
                 (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
 Unable to determine electronic state:  partially filled degenerate orbitals.
 Alpha  occ. eigenvalues --  -19.85362 -19.85317  -1.87331  -1.25763  -1.06293
 Alpha  occ. eigenvalues --   -1.02708  -1.02170  -0.74367
 Alpha virt. eigenvalues --   -0.61829  -0.11893   0.28476   0.35268   0.37120
 Alpha virt. eigenvalues --    0.37914   0.44386   0.51930   0.53215   0.95388
 Alpha virt. eigenvalues --    1.03877   1.04029   1.09287   1.09460   1.50951
 Alpha virt. eigenvalues --    1.51143   2.12880   2.20026   2.20087   2.38381
 Alpha virt. eigenvalues --    2.74306   3.11393
  Beta  occ. eigenvalues --  -19.83759 -19.83705  -1.84526  -1.21117  -1.01255
  Beta  occ. eigenvalues --   -0.99849  -0.96757
  Beta virt. eigenvalues --   -0.59968  -0.55106  -0.09444   0.29212   0.36099
  Beta virt. eigenvalues --    0.38612   0.41364   0.45062   0.53979   0.56557
  Beta virt. eigenvalues --    0.96793   1.06682   1.06684   1.09633   1.12771
  Beta virt. eigenvalues --    1.54750   1.54753   2.14744   2.20662   2.23773
  Beta virt. eigenvalues --    2.39589   2.76550   3.13682
          Condensed to atoms (all electrons):
               1          2
     1  O    7.286387   0.213613
     2  O    0.213613   7.286387
          Atomic-Atomic Spin Densities.
               1          2
     1  O    0.673901  -0.173901
     2  O   -0.173901   0.673901
 Mulliken charges and spin densities:
               1          2
     1  O    0.500000   0.500000
     2  O    0.500000   0.500000
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  O    0.500000   0.500000
     2  O    0.500000   0.500000
 Electronic spatial extent (au):  <R**2>=             34.8606
 Charge=              1.0000 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=             -7.6235   YY=             -8.3648   ZZ=             -6.7397
   XY=             -0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.0475   YY=             -0.7888   ZZ=              0.8363
   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=             -4.3786 YYYY=             -4.9863 ZZZZ=            -19.3041 XXXY=             -0.0000
 XXXZ=              0.0000 YYYX=             -0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -1.5608 XXZZ=             -3.8634 YYZZ=             -4.3424
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0000
 N-N= 3.020098430591D+01 E-N=-4.065812520926D+02  KE= 1.484939299008D+02
 Symmetry AG   KE= 7.012431988421D+01
 Symmetry B1G  KE= 4.191553174340D-32
 Symmetry B2G  KE= 1.160542460145D-31
 Symmetry B3G  KE= 3.350178216975D+00
 Symmetry AU   KE= 4.892941714397D-32
 Symmetry B1U  KE= 6.504793630516D+01
 Symmetry B2U  KE= 5.007444020148D+00
 Symmetry B3U  KE= 4.964051474336D+00
 Symmetry AG   SP= 6.147722165990D-15
 Symmetry B1G  SP= 1.300046250299D-34
 Symmetry B2G  SP= 9.178333520771D-33
 Symmetry B3G  SP= 1.000000000000D+00
 Symmetry AU   SP= 1.941363938294D-34
 Symmetry B1U  SP=-1.752941120489D-15
 Symmetry B2U  SP= 1.409424628278D-15
 Symmetry B3U  SP=-4.077738271383D-16
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  O(17)              0.07300     -44.25259     -15.79043     -14.76108
     2  O(17)              0.07300     -44.25259     -15.79043     -14.76108
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -1.315734      2.592760     -1.277026
     2   Atom       -1.315734      2.592760     -1.277026
 --------------------------------------------------------
                        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    -1.3157    95.206    33.972    31.757  1.0000  0.0000 -0.0000
     1 O(17)  Bbb    -1.2770    92.405    32.972    30.823  0.0000  0.0000  1.0000
              Bcc     2.5928  -187.610   -66.944   -62.580  0.0000  1.0000 -0.0000
 
              Baa    -1.3157    95.206    33.972    31.757  1.0000 -0.0000  0.0000
     2 O(17)  Bbb    -1.2770    92.405    32.972    30.823 -0.0000  0.0000  1.0000
              Bcc     2.5928  -187.610   -66.944   -62.580 -0.0000  1.0000 -0.0000
 

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

 1\1\GINC-NID00356\FOpt\UB3LYP\6-31G(d)\O2(1+,2)\VIRGANDH\13-Feb-2020\0
 \\#n B3LYP/6-31G(d) Opt\\O2\\1,2\O,-4.4390650073,-7.5191991496,-5.4507
 415287\O,-4.3223749927,-6.4111808504,-5.3234084713\\Version=ES64L-G16R
 evA.03\HF=-149.8578678\S2=0.752284\S2-1=0.\S2A=0.750003\RMSD=5.439e-09
 \RMSF=5.696e-06\Dipole=0.,0.,0.\Quadrupole=-0.0355915,0.600511,-0.5649
 195,0.0610769,0.0709291,0.1289026\PG=D*H [C*(O1.O1)]\\@


 "A LITTLE BIT GOES A LONG WAY"
 R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG
 Job cpu time:       0 days  0 hours  3 minutes 52.5 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 13.4 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Thu Feb 13 17:30:43 2020.
