 Entering Gaussian System, Link 0=g16
 Initial command:
 /N/soft/cle6/gaussian/g16/g16/l1.exe "/N/dc2/scratch/virgandh/Gau-25130.inp" -scrdir="/N/dc2/scratch/virgandh/"
 Entering Link 1 = /N/soft/cle6/gaussian/g16/g16/l1.exe PID=     25157.
  
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 This is part of the Gaussian(R) 16 program.  It is based on
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 Carnegie Mellon University). Gaussian is a federally registered
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 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;
 ----
 O2H2
 ----
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 O                    -3.67012  -5.53701  -6.22115 
 O                    -4.57689  -6.46623  -6.00047 
 H                    -4.16683  -7.06514  -5.32517 
 H                    -3.23564  -5.80378  -7.0714 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.317          estimate D2E/DX2                !
 ! R2    R(1,4)                  0.9914         estimate D2E/DX2                !
 ! R3    R(2,3)                  0.9914         estimate D2E/DX2                !
 ! A1    A(2,1,4)              104.8092         estimate D2E/DX2                !
 ! A2    A(1,2,3)              104.8089         estimate D2E/DX2                !
 ! D1    D(4,1,2,3)            100.793          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       -3.670120   -5.537010   -6.221150
      2          8           0       -4.576890   -6.466230   -6.000470
      3          1           0       -4.166830   -7.065140   -5.325170
      4          1           0       -3.235640   -5.803780   -7.071400
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  O    0.000000
     2  O    1.316959   0.000000
     3  H    1.839751   0.991399   0.000000
     4  H    0.991395   1.839751   2.346798   0.000000
 Stoichiometry    H2O2(1+,2)
 Framework group  C1[X(H2O2)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.648742    0.112822   -0.067891
      2          8           0       -0.648742   -0.112826   -0.067886
      3          1           0       -1.024923    0.571325    0.543095
      4          1           0        1.024925   -0.571297    0.543118
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         300.7001604          30.8515671          30.3605333
 Standard basis: 6-31G(d) (6D, 7F)
 There are    34 symmetry adapted cartesian basis functions of A   symmetry.
 There are    34 symmetry adapted basis functions of A   symmetry.
    34 basis functions,    64 primitive gaussians,    34 cartesian basis functions
     9 alpha electrons        8 beta electrons
       nuclear repulsion energy        39.0842795533 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+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=    34 RedAO= T EigKep=  8.35D-03  NBF=    34
 NBsUse=    34 1.00D-06 EigRej= -1.00D+00 NBFU=    34
 ExpMin= 1.61D-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 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Keep R1 and R2 ints in memory in canonical form, NReq=21056750.
 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) =  -151.115233381     A.U. after   13 cycles
            NFock= 13  Conv=0.65D-08     -V/T= 2.0079
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.65635 -19.65623  -1.60707  -1.29019  -0.98316
 Alpha  occ. eigenvalues --   -0.89497  -0.87197  -0.71981  -0.69742
 Alpha virt. eigenvalues --   -0.28120  -0.23840  -0.19417   0.40788   0.41422
 Alpha virt. eigenvalues --    0.45726   0.45974   0.53075   0.58602   0.62827
 Alpha virt. eigenvalues --    0.69088   0.82510   0.96903   1.11713   1.13039
 Alpha virt. eigenvalues --    1.20349   1.46796   1.79279   1.95927   2.05617
 Alpha virt. eigenvalues --    2.06532   2.12711   2.50100   3.05181   3.27153
  Beta  occ. eigenvalues --  -19.64220 -19.64205  -1.57697  -1.25282  -0.95698
  Beta  occ. eigenvalues --   -0.87918  -0.80717  -0.66480
  Beta virt. eigenvalues --   -0.54881  -0.26156  -0.23048  -0.18263   0.41999
  Beta virt. eigenvalues --    0.42707   0.47565   0.49543   0.54128   0.61527
  Beta virt. eigenvalues --    0.64123   0.70622   0.83743   0.98335   1.13081
  Beta virt. eigenvalues --    1.15374   1.23358   1.50091   1.82159   1.97808
  Beta virt. eigenvalues --    2.07408   2.09001   2.14496   2.51503   3.07349
  Beta virt. eigenvalues --    3.29325
          Condensed to atoms (all electrons):
               1          2          3          4
     1  O    7.736638   0.115201  -0.017968   0.221229
     2  O    0.115201   7.736637   0.221228  -0.017967
     3  H   -0.017968   0.221228   0.239882   0.001758
     4  H    0.221229  -0.017967   0.001758   0.239882
          Atomic-Atomic Spin Densities.
               1          2          3          4
     1  O    0.574131  -0.087935  -0.004094   0.003353
     2  O   -0.087935   0.574133   0.003353  -0.004094
     3  H   -0.004094   0.003353   0.016387  -0.001103
     4  H    0.003353  -0.004094  -0.001103   0.016387
 Mulliken charges and spin densities:
               1          2
     1  O   -0.055100   0.485455
     2  O   -0.055099   0.485458
     3  H    0.555100   0.014543
     4  H    0.555099   0.014544
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  O    0.499999   0.499999
     2  O    0.500001   0.500001
 Electronic spatial extent (au):  <R**2>=             53.5143
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0000    Y=              0.0001    Z=              2.3133  Tot=              2.3133
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -5.0341   YY=             -8.8864   ZZ=             -8.3212
   XY=             -3.2037   XZ=              0.0001   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.3798   YY=             -1.4725   ZZ=             -0.9073
   XY=             -3.2037   XZ=              0.0001   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0001  ZZZ=              1.7672  XYY=             -0.0001
  XXY=              0.0001  XXZ=              3.2123  XZZ=              0.0001  YZZ=             -0.0000
  YYZ=              1.2422  XYZ=             -1.7575
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -26.8059 YYYY=             -8.0220 ZZZZ=             -6.8177 XXXY=             -4.3527
 XXXZ=              0.0001 YYYX=             -2.5089 YYYZ=              0.0000 ZZZX=              0.0001
 ZZZY=             -0.0000 XXYY=             -5.6384 XXZZ=             -5.1387 YYZZ=             -2.0648
 XXYZ=              0.0000 YYXZ=             -0.0000 ZZXY=             -1.3971
 N-N= 3.908427955332D+01 E-N=-4.283969792857D+02  KE= 1.499347778380D+02
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  O(17)              0.17231    -104.45435     -37.27191     -34.84222
     2  O(17)              0.17231    -104.45371     -37.27168     -34.84201
     3  H(1)               0.01417      63.34349      22.60253      21.12911
     4  H(1)               0.01417      63.34439      22.60285      21.12941
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -1.040072     -0.831321      1.871393
     2   Atom       -1.040079     -0.831392      1.871471
     3   Atom       -0.026062      0.043970     -0.017908
     4   Atom       -0.026061      0.043964     -0.017903
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.076478     -0.250495      0.833758
     2   Atom       -0.076465      0.250489     -0.833653
     3   Atom       -0.061287     -0.036912      0.052575
     4   Atom       -0.061286      0.036915     -0.052578
 --------------------------------------------------------


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

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

              Baa    -1.0708    77.482    27.648    25.845  0.4945  0.8464 -0.1977
     1 O(17)  Bbb    -1.0587    76.609    27.336    25.554  0.8653 -0.4578  0.2042
              Bcc     2.1295  -154.092   -54.984   -51.399 -0.0823  0.2721  0.9587
 
              Baa    -1.0708    77.483    27.648    25.845  0.4945  0.8464  0.1977
     2 O(17)  Bbb    -1.0587    76.610    27.336    25.554  0.8653 -0.4578 -0.2042
              Bcc     2.1295  -154.092   -54.984   -51.400  0.0823 -0.2721  0.9588
 
              Baa    -0.0634   -33.851   -12.079   -11.292  0.8833  0.3530  0.3084
     3 H(1)   Bbb    -0.0478   -25.526    -9.108    -8.515 -0.0799 -0.5350  0.8411
              Bcc     0.1113    59.377    21.187    19.806 -0.4619  0.7676  0.4443
 
              Baa    -0.0634   -33.851   -12.079   -11.292  0.8833  0.3530 -0.3084
     4 H(1)   Bbb    -0.0478   -25.526    -9.108    -8.515  0.0799  0.5350  0.8411
              Bcc     0.1113    59.377    21.187    19.806 -0.4619  0.7676 -0.4444
 

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

 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.027526132   -0.004386814    0.028238151
      2        8          -0.002521680   -0.021243792   -0.033415218
      3        1          -0.011399292    0.007524792    0.034097583
      4        1          -0.013605160    0.018105814   -0.028920516
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.034097583 RMS     0.022073907

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.060905163 RMS     0.027808506
 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        R2        R3        A1        A2
           R1           0.62695
           R2           0.00000   0.49234
           R3           0.00000   0.00000   0.49233
           A1           0.00000   0.00000   0.00000   0.16000
           A2           0.00000   0.00000   0.00000   0.00000   0.16000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
                          D1
           D1           0.02393
 ITU=  0
     Eigenvalues ---    0.02393   0.16000   0.16000   0.49233   0.49234
     Eigenvalues ---    0.62695
 RFO step:  Lambda=-5.13344167D-02 EMin= 2.39327671D-02
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.10339013 RMS(Int)=  0.24980451
 Iteration  2 RMS(Cart)=  0.07555493 RMS(Int)=  0.16809308
 Iteration  3 RMS(Cart)=  0.07532500 RMS(Int)=  0.08651622
 Iteration  4 RMS(Cart)=  0.07507723 RMS(Int)=  0.00694828
 Iteration  5 RMS(Cart)=  0.00572874 RMS(Int)=  0.00002977
 Iteration  6 RMS(Cart)=  0.00002789 RMS(Int)=  0.00000000
 Iteration  7 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.48869   0.01938   0.00000   0.02857   0.02857   2.51726
    R2        1.87347   0.01397   0.00000   0.02569   0.02569   1.89916
    R3        1.87347   0.01397   0.00000   0.02569   0.02569   1.89916
    A1        1.82926   0.00908   0.00000   0.04294   0.04294   1.87221
    A2        1.82926   0.00908   0.00000   0.04295   0.04295   1.87221
    D1        1.75917   0.06091   0.00000   0.80919   0.80919   2.56836
         Item               Value     Threshold  Converged?
 Maximum Force            0.060905     0.000450     NO 
 RMS     Force            0.027809     0.000300     NO 
 Maximum Displacement     0.369452     0.001800     NO 
 RMS     Displacement     0.319129     0.001200     NO 
 Predicted change in Energy=-4.262315D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -3.539108   -5.652223   -6.204920
      2          8           0       -4.473141   -6.591654   -6.065331
      3          1           0       -4.333547   -7.020009   -5.166980
      4          1           0       -3.303683   -5.608274   -7.180959
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  O    0.000000
     2  O    1.332078   0.000000
     3  H    1.891902   1.004992   0.000000
     4  H    1.004991   1.891901   2.666407   0.000000
 Stoichiometry    H2O2(1+,2)
 Framework group  C1[X(H2O2)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.648897    0.150136   -0.030146
      2          8           0       -0.648897   -0.150136   -0.030146
      3          1           0       -1.147072    0.679455    0.241167
      4          1           0        1.147072   -0.679453    0.241167
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         310.4378022          30.7692137          28.4342111
 Standard basis: 6-31G(d) (6D, 7F)
 There are    34 symmetry adapted cartesian basis functions of A   symmetry.
 There are    34 symmetry adapted basis functions of A   symmetry.
    34 basis functions,    64 primitive gaussians,    34 cartesian basis functions
     9 alpha electrons        8 beta electrons
       nuclear repulsion energy        38.5229861650 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+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=    34 RedAO= T EigKep=  8.86D-03  NBF=    34
 NBsUse=    34 1.00D-06 EigRej= -1.00D+00 NBFU=    34
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-25157.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999887   -0.000010   -0.000000   -0.015038 Ang=  -1.72 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 ExpMin= 1.61D-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 canonical form, NReq=21056750.
 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) =  -151.150088342     A.U. after   13 cycles
            NFock= 13  Conv=0.93D-08     -V/T= 2.0089
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.004648073   -0.016976430    0.018634017
      2        8           0.012728106   -0.000834875   -0.022232898
      3        1          -0.002015203    0.014418214    0.006735068
      4        1          -0.015360976    0.003393092   -0.003136188
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.022232898 RMS     0.012344531

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.024878766 RMS     0.015635879
 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= -3.49D-02 DEPred=-4.26D-02 R= 8.18D-01
 TightC=F SS=  1.41D+00  RLast= 8.13D-01 DXNew= 5.0454D-01 2.4383D+00
 Trust test= 8.18D-01 RLast= 8.13D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.65236
           R2           0.00353   0.48939
           R3           0.00353  -0.00294   0.48939
           A1           0.02152   0.00580   0.00579   0.17593
           A2           0.02152   0.00580   0.00579   0.01593   0.17593
           D1           0.02154   0.00158   0.00158   0.01939   0.01939
                          D1
           D1           0.04160
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.03634   0.16000   0.19380   0.48669   0.49233
     Eigenvalues ---    0.65545
 RFO step:  Lambda=-1.27426815D-02 EMin= 3.63375407D-02
 Quartic linear search produced a step of  0.53868.
 Iteration  1 RMS(Cart)=  0.11224623 RMS(Int)=  0.19402425
 Iteration  2 RMS(Cart)=  0.07723965 RMS(Int)=  0.11233724
 Iteration  3 RMS(Cart)=  0.07686882 RMS(Int)=  0.03102583
 Iteration  4 RMS(Cart)=  0.02910056 RMS(Int)=  0.00076985
 Iteration  5 RMS(Cart)=  0.00063783 RMS(Int)=  0.00000011
 Iteration  6 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.51726  -0.01872   0.01539  -0.05605  -0.04066   2.47660
    R2        1.89916  -0.00040   0.01384  -0.01301   0.00083   1.89998
    R3        1.89916  -0.00041   0.01384  -0.01301   0.00082   1.89998
    A1        1.87221  -0.01577   0.02313  -0.15753  -0.13440   1.73781
    A2        1.87221  -0.01577   0.02313  -0.15753  -0.13440   1.73781
    D1        2.56836   0.02488   0.43589   0.22742   0.66332  -3.05151
         Item               Value     Threshold  Converged?
 Maximum Force            0.024879     0.000450     NO 
 RMS     Force            0.015636     0.000300     NO 
 Maximum Displacement     0.284552     0.001800     NO 
 RMS     Displacement     0.259982     0.001200     NO 
 Predicted change in Energy=-1.214852D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -3.428866   -5.775362   -6.166861
      2          8           0       -4.365024   -6.692341   -6.148624
      3          1           0       -4.406287   -6.869431   -5.159775
      4          1           0       -3.449304   -5.535027   -7.142929
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  O    0.000000
     2  O    1.310563   0.000000
     3  H    1.779483   1.005428   0.000000
     4  H    1.005429   1.779483   2.574752   0.000000
 Stoichiometry    H2O2(1+,2)
 Framework group  C1[X(H2O2)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.636513    0.155706    0.004960
      2          8           0       -0.636513   -0.155706    0.004960
      3          1           0       -1.034212    0.766644   -0.039678
      4          1           0        1.034211   -0.766644   -0.039678
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         284.1226568          33.0190977          29.5944162
 Standard basis: 6-31G(d) (6D, 7F)
 There are    34 symmetry adapted cartesian basis functions of A   symmetry.
 There are    34 symmetry adapted basis functions of A   symmetry.
    34 basis functions,    64 primitive gaussians,    34 cartesian basis functions
     9 alpha electrons        8 beta electrons
       nuclear repulsion energy        39.2265154382 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+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=    34 RedAO= T EigKep=  7.93D-03  NBF=    34
 NBsUse=    34 1.00D-06 EigRej= -1.00D+00 NBFU=    34
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-25157.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999918   -0.000000    0.000000    0.012780 Ang=  -1.46 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 ExpMin= 1.61D-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 canonical form, NReq=21056750.
 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) =  -151.156364397     A.U. after   13 cycles
            NFock= 13  Conv=0.55D-08     -V/T= 2.0082
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.001205033    0.009321661   -0.023167733
      2        8          -0.004596906   -0.005844892    0.023870040
      3        1          -0.007974752   -0.010584483   -0.003262540
      4        1           0.011366625    0.007107714    0.002560232
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.023870040 RMS     0.011628661

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.025483809 RMS     0.017081783
 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= -6.28D-03 DEPred=-1.21D-02 R= 5.17D-01
 TightC=F SS=  1.41D+00  RLast= 6.91D-01 DXNew= 8.4853D-01 2.0736D+00
 Trust test= 5.17D-01 RLast= 6.91D-01 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.68360
           R2           0.00253   0.48940
           R3           0.00253  -0.00294   0.48939
           A1           0.05902   0.00482   0.00482   0.21884
           A2           0.05902   0.00482   0.00482   0.05884   0.21884
           D1           0.00630   0.00243   0.00243  -0.00233  -0.00233
                          D1
           D1           0.04347
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.04330   0.16000   0.26094   0.48669   0.49233
     Eigenvalues ---    0.70028
 RFO step:  Lambda=-2.00614567D-03 EMin= 4.33045875D-02
 Quartic linear search produced a step of -0.29756.
 Iteration  1 RMS(Cart)=  0.06835214 RMS(Int)=  0.00186619
 Iteration  2 RMS(Cart)=  0.00172764 RMS(Int)=  0.00000063
 Iteration  3 RMS(Cart)=  0.00000073 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.47660   0.02076   0.01210   0.00381   0.01591   2.49252
    R2        1.89998  -0.00102  -0.00025  -0.00330  -0.00355   1.89644
    R3        1.89998  -0.00102  -0.00025  -0.00330  -0.00355   1.89644
    A1        1.73781   0.02548   0.03999   0.04660   0.08659   1.82440
    A2        1.73781   0.02548   0.03999   0.04660   0.08659   1.82440
    D1       -3.05151  -0.00433  -0.19738   0.13180  -0.06558  -3.11709
         Item               Value     Threshold  Converged?
 Maximum Force            0.025484     0.000450     NO 
 RMS     Force            0.017082     0.000300     NO 
 Maximum Displacement     0.080122     0.001800     NO 
 RMS     Displacement     0.067264     0.001200     NO 
 Predicted change in Energy=-2.589248D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -3.441228   -5.758407   -6.196092
      2          8           0       -4.375289   -6.686103   -6.114706
      3          1           0       -4.421543   -6.911829   -5.137964
      4          1           0       -3.411421   -5.515821   -7.169427
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  O    0.000000
     2  O    1.318982   0.000000
     3  H    1.846899   1.003552   0.000000
     4  H    1.003552   1.846900   2.663837   0.000000
 Stoichiometry    H2O2(1+,2)
 Framework group  C1[X(H2O2)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.640261    0.158098    0.001322
      2          8           0       -0.640261   -0.158098    0.001322
      3          1           0       -1.117572    0.724597   -0.010577
      4          1           0        1.117572   -0.724597   -0.010577
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         302.0089758          31.9532263          28.8968553
 Standard basis: 6-31G(d) (6D, 7F)
 There are    34 symmetry adapted cartesian basis functions of A   symmetry.
 There are    34 symmetry adapted basis functions of A   symmetry.
    34 basis functions,    64 primitive gaussians,    34 cartesian basis functions
     9 alpha electrons        8 beta electrons
       nuclear repulsion energy        38.8967459599 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+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=    34 RedAO= T EigKep=  8.37D-03  NBF=    34
 NBsUse=    34 1.00D-06 EigRej= -1.00D+00 NBFU=    34
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-25157.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999938   -0.000000    0.000000   -0.011114 Ang=  -1.27 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 ExpMin= 1.61D-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 canonical form, NReq=21056750.
 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) =  -151.158573651     A.U. after   11 cycles
            NFock= 11  Conv=0.27D-08     -V/T= 2.0086
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.001193304   -0.000901784    0.002918860
      2        8           0.000358777    0.001757263   -0.002746052
      3        1           0.001590839    0.000677409    0.000110360
      4        1          -0.000756313   -0.001532888   -0.000283168
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002918860 RMS     0.001514326

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003255602 RMS     0.002262216
 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 -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 DE= -2.21D-03 DEPred=-2.59D-03 R= 8.53D-01
 TightC=F SS=  1.41D+00  RLast= 1.40D-01 DXNew= 1.4270D+00 4.1974D-01
 Trust test= 8.53D-01 RLast= 1.40D-01 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.70032
           R2           0.00290   0.48934
           R3           0.00290  -0.00300   0.48933
           A1           0.07665   0.00537   0.00537   0.23706
           A2           0.07665   0.00537   0.00537   0.07706   0.23706
           D1           0.00577   0.00229   0.00229  -0.00261  -0.00261
                          D1
           D1           0.04328
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.04312   0.16000   0.28545   0.48661   0.49233
     Eigenvalues ---    0.72888
 RFO step:  Lambda=-4.31190524D-05 EMin= 4.31172424D-02
 Quartic linear search produced a step of -0.09689.
 Iteration  1 RMS(Cart)=  0.01154841 RMS(Int)=  0.00009261
 Iteration  2 RMS(Cart)=  0.00007981 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.49252  -0.00326  -0.00154  -0.00079  -0.00234   2.49018
    R2        1.89644  -0.00012   0.00034  -0.00023   0.00011   1.89655
    R3        1.89644  -0.00012   0.00034  -0.00023   0.00011   1.89655
    A1        1.82440  -0.00307  -0.00839  -0.00141  -0.00980   1.81460
    A2        1.82440  -0.00307  -0.00839  -0.00141  -0.00980   1.81460
    D1       -3.11709  -0.00112   0.00635  -0.03081  -0.02446  -3.14155
         Item               Value     Threshold  Converged?
 Maximum Force            0.003256     0.000450     NO 
 RMS     Force            0.002262     0.000300     NO 
 Maximum Displacement     0.014556     0.001800     NO 
 RMS     Displacement     0.011592     0.001200     NO 
 Predicted change in Energy=-4.741765D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -3.445251   -5.754855   -6.191606
      2          8           0       -4.379475   -6.681240   -6.117492
      3          1           0       -4.414416   -6.912542   -5.141523
      4          1           0       -3.410338   -5.523524   -7.167569
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  O    0.000000
     2  O    1.317746   0.000000
     3  H    1.839075   1.003612   0.000000
     4  H    1.003612   1.839075   2.653754   0.000000
 Stoichiometry    H2O2(1+,2)
 Framework group  C1[X(H2O2)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.639649    0.157995    0.000002
      2          8           0       -0.639649   -0.157995    0.000002
      3          1           0       -1.108396    0.729424   -0.000018
      4          1           0        1.108396   -0.729424   -0.000018
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         299.7896253          32.0871376          28.9848282
 Standard basis: 6-31G(d) (6D, 7F)
 There are    34 symmetry adapted cartesian basis functions of A   symmetry.
 There are    34 symmetry adapted basis functions of A   symmetry.
    34 basis functions,    64 primitive gaussians,    34 cartesian basis functions
     9 alpha electrons        8 beta electrons
       nuclear repulsion energy        38.9405874766 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+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=    34 RedAO= T EigKep=  8.31D-03  NBF=    34
 NBsUse=    34 1.00D-06 EigRej= -1.00D+00 NBFU=    34
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-25157.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999999    0.000000   -0.000000    0.001125 Ang=   0.13 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Keep R1 and R2 ints in memory in canonical form, NReq=21056750.
 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) =  -151.158621498     A.U. after    9 cycles
            NFock=  9  Conv=0.32D-08     -V/T= 2.0086
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.000356934   -0.000318042   -0.000142006
      2        8           0.000355483    0.000319518    0.000142296
      3        1          -0.000008273    0.000018797   -0.000140243
      4        1           0.000009724   -0.000020272    0.000139953
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000356934 RMS     0.000211662

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000483784 RMS     0.000214561
 Search for a local minimum.
 Step number   5 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    4    5
 DE= -4.78D-05 DEPred=-4.74D-05 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 2.82D-02 DXNew= 1.4270D+00 8.4620D-02
 Trust test= 1.01D+00 RLast= 2.82D-02 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.66925
           R2          -0.00235   0.48894
           R3          -0.00235  -0.00339   0.48894
           A1           0.05997   0.00093   0.00093   0.23359
           A2           0.05997   0.00093   0.00093   0.07358   0.23358
           D1           0.00135   0.00081   0.00081  -0.00181  -0.00181
                          D1
           D1           0.04684
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.04681   0.16000   0.28829   0.48554   0.49233
     Eigenvalues ---    0.68817
 RFO step:  Lambda=-4.75106074D-07 EMin= 4.68058036D-02
 Quartic linear search produced a step of  0.00447.
 Iteration  1 RMS(Cart)=  0.00028434 RMS(Int)=  0.00000004
 Iteration  2 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.49018  -0.00048  -0.00001  -0.00076  -0.00077   2.48941
    R2        1.89655  -0.00014   0.00000  -0.00029  -0.00029   1.89626
    R3        1.89655  -0.00014   0.00000  -0.00029  -0.00029   1.89626
    A1        1.81460   0.00004  -0.00004   0.00032   0.00027   1.81488
    A2        1.81460   0.00004  -0.00004   0.00032   0.00027   1.81488
    D1       -3.14155  -0.00000  -0.00011   0.00012   0.00002  -3.14154
         Item               Value     Threshold  Converged?
 Maximum Force            0.000484     0.000450     NO 
 RMS     Force            0.000215     0.000300     YES
 Maximum Displacement     0.000296     0.001800     YES
 RMS     Displacement     0.000284     0.001200     YES
 Predicted change in Energy=-2.384771D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -3.445403   -5.754997   -6.191660
      2          8           0       -4.379318   -6.681102   -6.117439
      3          1           0       -4.414385   -6.912479   -5.141653
      4          1           0       -3.410375   -5.523581   -7.167438
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  O    0.000000
     2  O    1.317337   0.000000
     3  H    1.838805   1.003456   0.000000
     4  H    1.003456   1.838805   2.653466   0.000000
 Stoichiometry    H2O2(1+,2)
 Framework group  C1[X(H2O2)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.639441    0.157987    0.000003
      2          8           0       -0.639441   -0.157987    0.000003
      3          1           0       -1.108413    0.729137   -0.000025
      4          1           0        1.108413   -0.729137   -0.000025
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         299.9476692          32.1044830          29.0004590
 Standard basis: 6-31G(d) (6D, 7F)
 There are    34 symmetry adapted cartesian basis functions of A   symmetry.
 There are    34 symmetry adapted basis functions of A   symmetry.
    34 basis functions,    64 primitive gaussians,    34 cartesian basis functions
     9 alpha electrons        8 beta electrons
       nuclear repulsion energy        38.9505801996 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+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=    34 RedAO= T EigKep=  8.31D-03  NBF=    34
 NBsUse=    34 1.00D-06 EigRej= -1.00D+00 NBFU=    34
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-25157.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000000    0.000000   -0.000053 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Keep R1 and R2 ints in memory in canonical form, NReq=21056750.
 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) =  -151.158621797     A.U. after    6 cycles
            NFock=  6  Conv=0.35D-08     -V/T= 2.0086
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.000100400   -0.000089810   -0.000030351
      2        8           0.000098445    0.000091829    0.000030756
      3        1          -0.000005425   -0.000002698   -0.000022754
      4        1           0.000007379    0.000000678    0.000022349
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000100400 RMS     0.000057188

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000128061 RMS     0.000054835
 Search for a local minimum.
 Step number   6 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    6
 DE= -2.99D-07 DEPred=-2.38D-07 R= 1.26D+00
 Trust test= 1.26D+00 RLast= 9.59D-04 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.65739
           R2          -0.00538   0.48775
           R3          -0.00537  -0.00458   0.48775
           A1           0.06023   0.00179   0.00179   0.23371
           A2           0.06023   0.00179   0.00179   0.07371   0.23371
           D1          -0.00254  -0.00033  -0.00033  -0.00117  -0.00117
                          D1
           D1           0.04676
 ITU=  0  1  1  1  1  0
     Eigenvalues ---    0.04674   0.16000   0.28766   0.48308   0.49233
     Eigenvalues ---    0.67725
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     6    5
 RFO step:  Lambda=-3.34253759D-08.
 Use linear search instead of GDIIS.
 RFO step:  Lambda= 0.00000000D+00 EMin= 4.67393446D-02
 Quartic linear search produced a step of  0.34414.
 Iteration  1 RMS(Cart)=  0.00009412 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.48941  -0.00013  -0.00027  -0.00002  -0.00028   2.48912
    R2        1.89626  -0.00002  -0.00010   0.00004  -0.00006   1.89620
    R3        1.89626  -0.00002  -0.00010   0.00004  -0.00006   1.89620
    A1        1.81488   0.00002   0.00009   0.00004   0.00014   1.81501
    A2        1.81488   0.00002   0.00009   0.00004   0.00014   1.81501
    D1       -3.14154  -0.00000   0.00001  -0.00006  -0.00005  -3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000128     0.000450     YES
 RMS     Force            0.000055     0.000300     YES
 Maximum Displacement     0.000126     0.001800     YES
 RMS     Displacement     0.000094     0.001200     YES
 Predicted change in Energy=-1.515443D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3173         -DE/DX =   -0.0001              !
 ! R2    R(1,4)                  1.0035         -DE/DX =    0.0                 !
 ! R3    R(2,3)                  1.0035         -DE/DX =    0.0                 !
 ! A1    A(2,1,4)              103.9848         -DE/DX =    0.0                 !
 ! A2    A(1,2,3)              103.9848         -DE/DX =    0.0                 !
 ! D1    D(4,1,2,3)           -179.9967         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -3.445403   -5.754997   -6.191660
      2          8           0       -4.379318   -6.681102   -6.117439
      3          1           0       -4.414385   -6.912479   -5.141653
      4          1           0       -3.410375   -5.523581   -7.167438
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  O    0.000000
     2  O    1.317337   0.000000
     3  H    1.838805   1.003456   0.000000
     4  H    1.003456   1.838805   2.653466   0.000000
 Stoichiometry    H2O2(1+,2)
 Framework group  C1[X(H2O2)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.639441    0.157987    0.000003
      2          8           0       -0.639441   -0.157987    0.000003
      3          1           0       -1.108413    0.729137   -0.000025
      4          1           0        1.108413   -0.729137   -0.000025
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         299.9476692          32.1044830          29.0004590

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.65957 -19.65944  -1.60485  -1.28827  -0.94680
 Alpha  occ. eigenvalues --   -0.91964  -0.87289  -0.73970  -0.67963
 Alpha virt. eigenvalues --   -0.28056  -0.23459  -0.19513   0.40992   0.41979
 Alpha virt. eigenvalues --    0.45057   0.45765   0.52381   0.57916   0.63730
 Alpha virt. eigenvalues --    0.70638   0.78914   0.97759   1.10138   1.18184
 Alpha virt. eigenvalues --    1.22425   1.47811   1.67775   1.98562   2.04151
 Alpha virt. eigenvalues --    2.08277   2.14189   2.50312   3.04782   3.27410
  Beta  occ. eigenvalues --  -19.64431 -19.64414  -1.57374  -1.24994  -0.93270
  Beta  occ. eigenvalues --   -0.90295  -0.77876  -0.72282
  Beta virt. eigenvalues --   -0.50005  -0.26089  -0.22922  -0.18866   0.41350
  Beta virt. eigenvalues --    0.42518   0.45777   0.50780   0.52758   0.62734
  Beta virt. eigenvalues --    0.64751   0.71383   0.80101   0.98908   1.13002
  Beta virt. eigenvalues --    1.21045   1.24067   1.51276   1.71347   1.99046
  Beta virt. eigenvalues --    2.04756   2.11979   2.16384   2.51868   3.06980
  Beta virt. eigenvalues --    3.29671
          Condensed to atoms (all electrons):
               1          2          3          4
     1  O    7.714296   0.134862  -0.020991   0.224835
     2  O    0.134862   7.714296   0.224835  -0.020991
     3  H   -0.020991   0.224835   0.240488   0.002666
     4  H    0.224835  -0.020991   0.002666   0.240488
          Atomic-Atomic Spin Densities.
               1          2          3          4
     1  O    0.640042  -0.120471   0.001178  -0.005481
     2  O   -0.120471   0.640042  -0.005481   0.001178
     3  H    0.001178  -0.005481  -0.010791  -0.000173
     4  H   -0.005481   0.001178  -0.000173  -0.010791
 Mulliken charges and spin densities:
               1          2
     1  O   -0.053002   0.515267
     2  O   -0.053002   0.515267
     3  H    0.553002  -0.015267
     4  H    0.553002  -0.015267
 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>=             53.6280
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -0.0001  Tot=              0.0001
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -4.1192   YY=             -7.6166   ZZ=            -10.1448
   XY=             -4.2861   XZ=              0.0000   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              3.1743   YY=             -0.3230   ZZ=             -2.8513
   XY=             -4.2861   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=             -0.0002  XZZ=              0.0000  YZZ=              0.0000
  YYZ=             -0.0001  XYZ=              0.0001
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -24.6107 YYYY=             -8.0755 ZZZZ=             -6.4314 XXXY=             -6.6905
 XXXZ=             -0.0000 YYYX=             -4.2927 YYYZ=             -0.0000 ZZZX=              0.0000
 ZZZY=             -0.0000 XXYY=             -3.9570 XXZZ=             -6.7513 YYZZ=             -2.7121
 XXYZ=             -0.0000 YYXZ=              0.0000 ZZXY=             -0.5789
 N-N= 3.895058019958D+01 E-N=-4.281398142220D+02  KE= 1.498733381593D+02
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  O(17)              0.09232     -55.96595     -19.97004     -18.66823
     2  O(17)              0.09232     -55.96595     -19.97004     -18.66823
     3  H(1)              -0.00887     -39.62560     -14.13940     -13.21768
     4  H(1)              -0.00887     -39.62560     -14.13940     -13.21768
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -1.174526     -1.161080      2.335606
     2   Atom       -1.174526     -1.161079      2.335606
     3   Atom       -0.017885      0.055752     -0.037867
     4   Atom       -0.017885      0.055752     -0.037867
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.029043      0.000015     -0.000041
     2   Atom       -0.029043     -0.000015      0.000041
     3   Atom       -0.074035      0.000002     -0.000002
     4   Atom       -0.074035     -0.000002      0.000002
 --------------------------------------------------------


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

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

              Baa    -1.1976    86.658    30.922    28.906  0.7828  0.6223  0.0000
     1 O(17)  Bbb    -1.1380    82.344    29.382    27.467 -0.6223  0.7828  0.0000
              Bcc     2.3356  -169.003   -60.304   -56.373  0.0000 -0.0000  1.0000
 
              Baa    -1.1976    86.658    30.922    28.906  0.7828  0.6223 -0.0000
     2 O(17)  Bbb    -1.1380    82.344    29.382    27.467 -0.6223  0.7828 -0.0000
              Bcc     2.3356  -169.003   -60.304   -56.373 -0.0000  0.0000  1.0000
 
              Baa    -0.0638   -34.015   -12.137   -11.346  0.8501  0.5266 -0.0000
     3 H(1)   Bbb    -0.0379   -20.204    -7.209    -6.739  0.0000  0.0000  1.0000
              Bcc     0.1016    54.219    19.347    18.085 -0.5266  0.8501 -0.0000
 
              Baa    -0.0638   -34.015   -12.137   -11.346  0.8501  0.5266  0.0000
     4 H(1)   Bbb    -0.0379   -20.204    -7.209    -6.739 -0.0000 -0.0000  1.0000
              Bcc     0.1016    54.219    19.347    18.085 -0.5266  0.8501  0.0000
 

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

 1\1\GINC-NID00823\FOpt\UB3LYP\6-31G(d)\H2O2(1+,2)\VIRGANDH\13-Feb-2020
 \0\\#n B3LYP/6-31G(d) Opt\\O2H2\\1,2\O,-3.4454031133,-5.7549971871,-6.
 1916599832\O,-4.3793177522,-6.681102452,-6.1174389856\H,-4.4143846136,
 -6.9124793211,-5.1416526417\H,-3.4103745209,-5.5235810398,-7.167438389
 5\\Version=ES64L-G16RevA.03\State=2-A\HF=-151.1586218\S2=0.753234\S2-1
 =0.\S2A=0.750007\RMSD=3.468e-09\RMSF=5.719e-05\Dipole=-0.0000282,0.000
 0291,0.0000059\Quadrupole=-1.302623,-0.398104,1.700727,1.2010995,-1.99
 80979,-2.7214366\PG=C01 [X(H2O2)]\\@


 WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL      
 Job cpu time:       0 days  0 hours  6 minutes 36.7 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 17.6 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Thu Feb 13 17:33:21 2020.
