 Entering Gaussian System, Link 0=g16
 Initial command:
 /N/soft/cle6/gaussian/g16/g16/l1.exe "/N/dc2/scratch/virgandh/Gau-22416.inp" -scrdir="/N/dc2/scratch/virgandh/"
 Entering Link 1 = /N/soft/cle6/gaussian/g16/g16/l1.exe PID=     22464.
  
 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
                14-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;
 ------
 ethyne
 ------
 Symbolic Z-matrix:
 Charge = -1 Multiplicity = 2
 O                    -0.9464    0.1933    0. 
 O                     0.       -0.3866    0. 
 O                     0.9464    0.1933    0. 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1099         estimate D2E/DX2                !
 ! R2    R(2,3)                  1.1099         estimate D2E/DX2                !
 ! A1    A(1,2,3)              117.0048         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.946400    0.193300    0.000000
      2          8           0        0.000000   -0.386600    0.000000
      3          8           0        0.946400    0.193300    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  O    1.109936   0.000000
     3  O    1.892800   1.109936   0.000000
 Stoichiometry    O3(1-,2)
 Framework group  C2V[C2(O),SGV(O2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 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    0.946400   -0.193300
      2          8           0        0.000000    0.000000    0.386600
      3          8           0       -0.000000   -0.946400   -0.193300
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         140.9354721          17.6382630          15.6763472
 Standard basis: 6-31G(d) (6D, 7F)
 There are    19 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     5 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     7 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    19 symmetry adapted basis functions of A1  symmetry.
 There are     5 symmetry adapted basis functions of A2  symmetry.
 There are     7 symmetry adapted basis functions of B1  symmetry.
 There are    14 symmetry adapted basis functions of B2  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    13 alpha electrons       12 beta electrons
       nuclear repulsion energy        78.9184997400 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+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=    45 RedAO= T EigKep=  3.35D-03  NBF=    19     5     7    14
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    19     5     7    14
 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  (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2)
                 (B2) (A1) (B1)
       Virtual   (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1)
                 (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1)
                 (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1)
                 (B2) (A1)
 Beta  Orbitals:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2)
                 (B2) (A1)
       Virtual   (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2)
                 (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2)
                 (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1)
                 (A1) (B2) (A1)
 The electronic state of the initial guess is 2-B1.
 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=21350491.
 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) =  -225.305243445     A.U. after   12 cycles
            NFock= 12  Conv=0.66D-08     -V/T= 1.9986
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2)
                 (B2) (A1) (B1)
       Virtual   (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2)
                 (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1)
                 (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1)
                 (B2) (A1)
 Beta  Orbitals:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2)
                 (B2) (A1)
       Virtual   (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1)
                 (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2)
                 (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1)
                 (A1) (B2) (A1)
 The electronic state is 2-B1.
 Alpha  occ. eigenvalues --  -19.01552 -18.82416 -18.82413  -1.13338  -0.80734
 Alpha  occ. eigenvalues --   -0.37436  -0.32217  -0.26203  -0.22285  -0.01777
 Alpha  occ. eigenvalues --    0.04490   0.06242   0.16286
 Alpha virt. eigenvalues --    0.65860   0.73641   0.94755   1.04101   1.05330
 Alpha virt. eigenvalues --    1.07743   1.16452   1.16683   1.21294   1.21675
 Alpha virt. eigenvalues --    1.23380   1.31793   1.58294   1.60676   1.76421
 Alpha virt. eigenvalues --    1.80777   1.86139   2.16579   2.19214   2.22497
 Alpha virt. eigenvalues --    2.25165   2.65377   2.87804   2.90874   2.98310
 Alpha virt. eigenvalues --    3.09777   3.16201   3.24687   3.39706   3.62426
 Alpha virt. eigenvalues --    3.88674   4.11632
  Beta  occ. eigenvalues --  -19.00134 -18.81646 -18.81642  -1.11337  -0.79284
  Beta  occ. eigenvalues --   -0.34792  -0.26142  -0.24827  -0.20637   0.03951
  Beta  occ. eigenvalues --    0.05303   0.07419
  Beta virt. eigenvalues --    0.30501   0.67499   0.74828   0.95515   1.04813
  Beta virt. eigenvalues --    1.06024   1.10875   1.17053   1.17175   1.21886
  Beta virt. eigenvalues --    1.24448   1.27109   1.32332   1.59496   1.61617
  Beta virt. eigenvalues --    1.78512   1.82718   1.86749   2.17751   2.21098
  Beta virt. eigenvalues --    2.24804   2.27176   2.65744   2.90307   2.93339
  Beta virt. eigenvalues --    2.99208   3.12486   3.17142   3.25661   3.40504
  Beta virt. eigenvalues --    3.63650   3.89878   4.13258
          Condensed to atoms (all electrons):
               1          2          3
     1  O    8.702083  -0.000216  -0.145176
     2  O   -0.000216   7.887048  -0.000216
     3  O   -0.145176  -0.000216   8.702083
          Atomic-Atomic Spin Densities.
               1          2          3
     1  O    0.474750  -0.206820   0.042945
     2  O   -0.206820   0.791888  -0.206820
     3  O    0.042945  -0.206820   0.474750
 Mulliken charges and spin densities:
               1          2
     1  O   -0.556691   0.310875
     2  O    0.113383   0.378249
     3  O   -0.556691   0.310875
 Sum of Mulliken charges =  -1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  O   -0.556691   0.310875
     2  O    0.113383   0.378249
     3  O   -0.556691   0.310875
 Electronic spatial extent (au):  <R**2>=             99.7371
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              1.0738  Tot=              1.0738
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -16.0568   YY=            -23.0433   ZZ=            -17.6014
   XY=             -0.0000   XZ=             -0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.8437   YY=             -4.1428   ZZ=              1.2991
   XY=             -0.0000   XZ=             -0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=             -0.0000  ZZZ=              0.9906  XYY=              0.0000
  XXY=             -0.0000  XXZ=              0.4676  XZZ=              0.0000  YZZ=             -0.0000
  YYZ=              1.2830  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -10.8784 YYYY=            -81.9971 ZZZZ=            -20.2195 XXXY=             -0.0000
 XXXZ=             -0.0000 YYYX=             -0.0000 YYYZ=              0.0000 ZZZX=             -0.0000
 ZZZY=             -0.0000 XXYY=            -14.8067 XXZZ=             -5.1413 YYZZ=            -15.7072
 XXYZ=              0.0000 YYXZ=             -0.0000 ZZXY=             -0.0000
 N-N= 7.891849974001D+01 E-N=-6.998620842782D+02  KE= 2.256290540224D+02
 Symmetry A1   KE= 1.383047532976D+02
 Symmetry A2   KE= 4.880248441411D+00
 Symmetry B1   KE= 7.429027121971D+00
 Symmetry B2   KE= 7.501502516147D+01
 Symmetry A1   SP= 2.126532205438D-14
 Symmetry A2   SP=-1.989294146076D-15
 Symmetry B1   SP= 1.000000000000D+00
 Symmetry B2   SP= 2.474309889206D-15
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  O(17)              0.03704     -22.45147      -8.01124      -7.48900
     2  O(17)              0.09616     -58.29252     -20.80022     -19.44429
     3  O(17)              0.03704     -22.45147      -8.01124      -7.48900
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        1.241894     -0.618539     -0.623355
     2   Atom        2.183433     -1.069435     -1.113999
     3   Atom        1.241894     -0.618539     -0.623355
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000000     -0.000000     -0.008281
     2   Atom        0.000000      0.000000     -0.000000
     3   Atom        0.000000      0.000000      0.008281
 --------------------------------------------------------


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

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

              Baa    -0.6296    45.555    16.255    15.196  0.0000  0.6003  0.7998
     1 O(17)  Bbb    -0.6123    44.307    15.810    14.779  0.0000  0.7998 -0.6003
              Bcc     1.2419   -89.863   -32.065   -29.975  1.0000 -0.0000  0.0000
 
              Baa    -1.1140    80.608    28.763    26.888  0.0000  0.0000  1.0000
     2 O(17)  Bbb    -1.0694    77.384    27.612    25.812  0.0000  1.0000  0.0000
              Bcc     2.1834  -157.992   -56.375   -52.700  1.0000 -0.0000  0.0000
 
              Baa    -0.6296    45.555    16.255    15.196  0.0000 -0.6003  0.7998
     3 O(17)  Bbb    -0.6123    44.307    15.810    14.779 -0.0000  0.7998  0.6003
              Bcc     1.2419   -89.863   -32.065   -29.975  1.0000  0.0000  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          -0.410252231    0.230872318    0.000000000
      2        8           0.000000000   -0.461744636   -0.000000000
      3        8           0.410252231    0.230872318    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.461744636 RMS     0.270067059

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.470428719 RMS     0.384686640
 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        A1
           R1           1.67069
           R2           0.00000   1.67069
           A1           0.00000   0.00000   0.25000
 ITU=  0
     Eigenvalues ---    0.25000   1.67069   1.67069
 RFO step:  Lambda=-2.35024769D-01 EMin= 2.50000000D-01
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.840
 Iteration  1 RMS(Cart)=  0.16901871 RMS(Int)=  0.00622363
 Iteration  2 RMS(Cart)=  0.00730591 RMS(Int)=  0.00001159
 Iteration  3 RMS(Cart)=  0.00001021 RMS(Int)=  0.00000000
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.93D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.09747   0.47043   0.00000   0.20732   0.20732   2.30480
    R2        2.09747   0.47043   0.00000   0.20732   0.20732   2.30480
    A1        2.04212   0.03668   0.00000   0.06351   0.06351   2.10563
         Item               Value     Threshold  Converged?
 Maximum Force            0.470429     0.000450     NO 
 RMS     Force            0.384687     0.000300     NO 
 Maximum Displacement     0.214017     0.001800     NO 
 RMS     Displacement     0.176046     0.001200     NO 
 Predicted change in Energy=-1.250755D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.059653    0.201294    0.000000
      2          8           0       -0.000000   -0.402588    0.000000
      3          8           0        1.059653    0.201294   -0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  O    1.219647   0.000000
     3  O    2.119306   1.219647   0.000000
 Stoichiometry    O3(1-,2)
 Framework group  C2V[C2(O),SGV(O2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 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    1.059653   -0.201294
      2          8           0        0.000000    0.000000    0.402588
      3          8           0       -0.000000   -1.059653   -0.201294
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         129.9636920          14.0694717          12.6951352
 Standard basis: 6-31G(d) (6D, 7F)
 There are    19 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     5 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     7 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    19 symmetry adapted basis functions of A1  symmetry.
 There are     5 symmetry adapted basis functions of A2  symmetry.
 There are     7 symmetry adapted basis functions of B1  symmetry.
 There are    14 symmetry adapted basis functions of B2  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    13 alpha electrons       12 beta electrons
       nuclear repulsion energy        71.5166949367 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+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=    45 RedAO= T EigKep=  4.93D-03  NBF=    19     5     7    14
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    19     5     7    14
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-22464.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  (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2)
                 (B2) (A1) (B1)
       Virtual   (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2)
                 (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1)
                 (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1)
                 (B2) (A1)
 Beta  Orbitals:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2)
                 (B2) (A1)
       Virtual   (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1)
                 (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2)
                 (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1)
                 (A1) (B2) (A1)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 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=21350491.
 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) =  -225.430702423     A.U. after   13 cycles
            NFock= 13  Conv=0.63D-08     -V/T= 2.0037
 <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          -0.141949744    0.096373818    0.000000000
      2        8           0.000000000   -0.192747635   -0.000000000
      3        8           0.141949744    0.096373818    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.192747635 RMS     0.103294044

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.171046169 RMS     0.140800426
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -1.25D-01 DEPred=-1.25D-01 R= 1.00D+00
 TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
 Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           1.53903
           R2          -0.13167   1.53903
           A1           0.11972   0.11972   0.28391
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.600 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.20035504 RMS(Int)=  0.17284165
 Iteration  2 RMS(Cart)=  0.15550821 RMS(Int)=  0.00942311
 Iteration  3 RMS(Cart)=  0.00905247 RMS(Int)=  0.00000197
 Iteration  4 RMS(Cart)=  0.00000254 RMS(Int)=  0.00000000
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.24D-16 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.30480   0.17105   0.41465   0.00000   0.41465   2.71945
    R2        2.30480   0.17105   0.41465   0.00000   0.41465   2.71945
    A1        2.10563  -0.03100   0.12701   0.00000   0.12701   2.23264
         Item               Value     Threshold  Converged?
 Maximum Force            0.171046     0.000450     NO 
 RMS     Force            0.140800     0.000300     NO 
 Maximum Displacement     0.440946     0.001800     NO 
 RMS     Displacement     0.360885     0.001200     NO 
 Predicted change in Energy=-1.189610D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.292992    0.210580    0.000000
      2          8           0        0.000000   -0.421159   -0.000000
      3          8           0        1.292992    0.210580   -0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  O    1.439070   0.000000
     3  O    2.585983   1.439070   0.000000
 Stoichiometry    O3(1-,2)
 Framework group  C2V[C2(O),SGV(O2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 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    1.292992   -0.210580
      2          8           0        0.000000    0.000000    0.421159
      3          8           0       -0.000000   -1.292992   -0.210580
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         118.7548693           9.4496091           8.7531037
 Standard basis: 6-31G(d) (6D, 7F)
 There are    19 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     5 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     7 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    19 symmetry adapted basis functions of A1  symmetry.
 There are     5 symmetry adapted basis functions of A2  symmetry.
 There are     7 symmetry adapted basis functions of B1  symmetry.
 There are    14 symmetry adapted basis functions of B2  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    13 alpha electrons       12 beta electrons
       nuclear repulsion energy        60.1648904377 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+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=    45 RedAO= T EigKep=  1.01D-02  NBF=    19     5     7    14
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    19     5     7    14
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-22464.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  (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2)
                 (B2) (A1) (B1)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1)
                 (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1)
                 (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1)
                 (B2) (A1)
 Beta  Orbitals:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2)
                 (A2) (A1)
       Virtual   (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2)
                 (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2)
                 (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1)
                 (A1) (B2) (A1)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 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=21350491.
 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) =  -225.455620100     A.U. after   16 cycles
            NFock= 16  Conv=0.60D-08     -V/T= 2.0084
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   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           0.050182720    0.000942158    0.000000000
      2        8          -0.000000000   -0.001884315   -0.000000000
      3        8          -0.050182720    0.000942158    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.050182720 RMS     0.023668865

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.062210867 RMS     0.051192216
 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
 The second derivative matrix:
                          R1        R2        A1
           R1           1.09566
           R2          -0.57504   1.09566
           A1          -0.00120  -0.00120   0.25359
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.25358   0.52063   1.67069
 RFO step:  Lambda=-1.38206669D-02 EMin= 2.53575133D-01
 Quartic linear search produced a step of -0.41379.
 Iteration  1 RMS(Cart)=  0.22685626 RMS(Int)=  0.03986627
 Iteration  2 RMS(Cart)=  0.05584563 RMS(Int)=  0.00116943
 Iteration  3 RMS(Cart)=  0.00092964 RMS(Int)=  0.00000011
 Iteration  4 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.80D-15 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.71945  -0.04468  -0.17158   0.01673  -0.15485   2.56460
    R2        2.71945  -0.04468  -0.17158   0.01673  -0.15485   2.56460
    A1        2.23264  -0.06221  -0.05256  -0.22472  -0.27727   1.95537
         Item               Value     Threshold  Converged?
 Maximum Force            0.062211     0.000450     NO 
 RMS     Force            0.051192     0.000300     NO 
 Maximum Displacement     0.316822     0.001800     NO 
 RMS     Displacement     0.282278     0.001200     NO 
 Predicted change in Energy=-8.956797D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.125337    0.252853    0.000000
      2          8           0        0.000000   -0.505707   -0.000000
      3          8           0        1.125337    0.252853   -0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  O    1.357128   0.000000
     3  O    2.250674   1.357128   0.000000
 Stoichiometry    O3(1-,2)
 Framework group  C2V[C2(O),SGV(O2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 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    1.125337   -0.252853
      2          8           0        0.000000    0.000000    0.505707
      3          8           0       -0.000000   -1.125337   -0.252853
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          82.3657766          12.4749904          10.8340780
 Standard basis: 6-31G(d) (6D, 7F)
 There are    19 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     5 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     7 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    19 symmetry adapted basis functions of A1  symmetry.
 There are     5 symmetry adapted basis functions of A2  symmetry.
 There are     7 symmetry adapted basis functions of B1  symmetry.
 There are    14 symmetry adapted basis functions of B2  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    13 alpha electrons       12 beta electrons
       nuclear repulsion energy        64.9579642512 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+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=    45 RedAO= T EigKep=  7.43D-03  NBF=    19     5     7    14
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    19     5     7    14
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-22464.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  (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2)
                 (B2) (A1) (B1)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1)
                 (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1)
                 (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1)
                 (B2) (A1)
 Beta  Orbitals:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2)
                 (A1) (A2)
       Virtual   (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2)
                 (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2)
                 (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1)
                 (A1) (B2) (A1)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 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=21350491.
 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) =  -225.469858266     A.U. after   14 cycles
            NFock= 14  Conv=0.36D-08     -V/T= 2.0072
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   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          -0.009230813   -0.006425746    0.000000000
      2        8           0.000000000    0.012851492   -0.000000000
      3        8           0.009230813   -0.006425746    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012851492 RMS     0.006816297

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.026896951 RMS     0.015879288
 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    2    3    4
 DE= -1.42D-02 DEPred=-8.96D-03 R= 1.59D+00
 TightC=F SS=  1.41D+00  RLast= 3.53D-01 DXNew= 8.4853D-01 1.0600D+00
 Trust test= 1.59D+00 RLast= 3.53D-01 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           1.03697
           R2          -0.63373   1.03697
           A1          -0.04942  -0.04942   0.37657
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.31875   0.46105   1.67069
 RFO step:  Lambda=-3.11409940D-04 EMin= 3.18752740D-01
 Quartic linear search produced a step of -0.15534.
 Iteration  1 RMS(Cart)=  0.04895080 RMS(Int)=  0.00090955
 Iteration  2 RMS(Cart)=  0.00070630 RMS(Int)=  0.00000010
 Iteration  3 RMS(Cart)=  0.00000014 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 6.40D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56460   0.00406   0.02405  -0.01453   0.00952   2.57412
    R2        2.56460   0.00406   0.02405  -0.01453   0.00952   2.57412
    A1        1.95537   0.02690   0.04307   0.01590   0.05897   2.01434
         Item               Value     Threshold  Converged?
 Maximum Force            0.026897     0.000450     NO 
 RMS     Force            0.015879     0.000300     NO 
 Maximum Displacement     0.049383     0.001800     NO 
 RMS     Displacement     0.048778     0.001200     NO 
 Predicted change in Energy=-1.027658D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.151469    0.242582    0.000000
      2          8           0       -0.000000   -0.485164   -0.000000
      3          8           0        1.151469    0.242582   -0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  O    1.362166   0.000000
     3  O    2.302938   1.362166   0.000000
 Stoichiometry    O3(1-,2)
 Framework group  C2V[C2(O),SGV(O2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 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    1.151469   -0.242582
      2          8           0        0.000000    0.000000    0.485164
      3          8           0       -0.000000   -1.151469   -0.242582
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          89.4884022          11.9151818          10.5151173
 Standard basis: 6-31G(d) (6D, 7F)
 There are    19 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     5 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     7 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    19 symmetry adapted basis functions of A1  symmetry.
 There are     5 symmetry adapted basis functions of A2  symmetry.
 There are     7 symmetry adapted basis functions of B1  symmetry.
 There are    14 symmetry adapted basis functions of B2  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    13 alpha electrons       12 beta electrons
       nuclear repulsion energy        64.4318708832 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+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=    45 RedAO= T EigKep=  7.57D-03  NBF=    19     5     7    14
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    19     5     7    14
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-22464.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  (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2)
                 (A1) (B2) (B1)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1)
                 (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1)
                 (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1)
                 (B2) (A1)
 Beta  Orbitals:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1)
                 (B2) (A2)
       Virtual   (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2)
                 (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A2)
                 (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2)
                 (A1) (B2) (A1)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 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=21350491.
 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) =  -225.470696484     A.U. after   12 cycles
            NFock= 12  Conv=0.32D-08     -V/T= 2.0073
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   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           0.001071843   -0.001320047    0.000000000
      2        8          -0.000000000    0.002640094   -0.000000000
      3        8          -0.001071843   -0.001320047    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002640094 RMS     0.001190371

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001611297 RMS     0.001543576
 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 -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3    4    5
 DE= -8.38D-04 DEPred=-1.03D-03 R= 8.16D-01
 TightC=F SS=  1.41D+00  RLast= 6.05D-02 DXNew= 1.4270D+00 1.8146D-01
 Trust test= 8.16D-01 RLast= 6.05D-02 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           1.04486
           R2          -0.62583   1.04486
           A1           0.02857   0.02857   0.42318
 ITU=  1  1  0  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.38065   0.46156   1.67069
 RFO step:  Lambda=-1.70442499D-05 EMin= 3.80647782D-01
 Quartic linear search produced a step of  0.03469.
 Iteration  1 RMS(Cart)=  0.00314199 RMS(Int)=  0.00000562
 Iteration  2 RMS(Cart)=  0.00000742 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.78D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.57412  -0.00161   0.00033  -0.00442  -0.00409   2.57003
    R2        2.57412  -0.00161   0.00033  -0.00442  -0.00409   2.57003
    A1        2.01434   0.00140   0.00205   0.00197   0.00401   2.01835
         Item               Value     Threshold  Converged?
 Maximum Force            0.001611     0.000450     NO 
 RMS     Force            0.001544     0.000300     NO 
 Maximum Displacement     0.004367     0.001800     NO 
 RMS     Displacement     0.003141     0.001200     NO 
 Predicted change in Energy=-9.312702D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.151094    0.241427    0.000000
      2          8           0       -0.000000   -0.482853   -0.000000
      3          8           0        1.151094    0.241427   -0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  O    1.360000   0.000000
     3  O    2.302188   1.360000   0.000000
 Stoichiometry    O3(1-,2)
 Framework group  C2V[C2(O),SGV(O2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 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    1.151094   -0.241427
      2          8           0        0.000000    0.000000    0.482853
      3          8           0       -0.000000   -1.151094   -0.241427
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          90.3469345          11.9229474          10.5329323
 Standard basis: 6-31G(d) (6D, 7F)
 There are    19 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     5 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     7 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    14 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    19 symmetry adapted basis functions of A1  symmetry.
 There are     5 symmetry adapted basis functions of A2  symmetry.
 There are     7 symmetry adapted basis functions of B1  symmetry.
 There are    14 symmetry adapted basis functions of B2  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    13 alpha electrons       12 beta electrons
       nuclear repulsion energy        64.5158589923 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+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=    45 RedAO= T EigKep=  7.53D-03  NBF=    19     5     7    14
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    19     5     7    14
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-22464.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  (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2)
                 (A1) (B2) (B1)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1)
                 (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1)
                 (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1)
                 (B2) (A1)
 Beta  Orbitals:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1)
                 (B2) (A2)
       Virtual   (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2)
                 (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2)
                 (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1)
                 (A1) (B2) (A1)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=21350491.
 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) =  -225.470705959     A.U. after    9 cycles
            NFock=  9  Conv=0.41D-08     -V/T= 2.0073
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   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           0.000038448   -0.000004013    0.000000000
      2        8          -0.000000000    0.000008026   -0.000000000
      3        8          -0.000038448   -0.000004013    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000038448 RMS     0.000018419

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000043895 RMS     0.000038000
 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
 Update second derivatives using D2CorX and points    3    4    5    6
 DE= -9.48D-06 DEPred=-9.31D-06 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 7.04D-03 DXNew= 1.4270D+00 2.1133D-02
 Trust test= 1.02D+00 RLast= 7.04D-03 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           1.04085
           R2          -0.62984   1.04085
           A1           0.02634   0.02634   0.41302
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.37475   0.44928   1.67069
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.74750007D-01
 Quartic linear search produced a step of  0.00572.
 Iteration  1 RMS(Cart)=  0.00011190 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.08D-19 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.57003  -0.00003  -0.00002  -0.00005  -0.00008   2.56995
    R2        2.57003  -0.00003  -0.00002  -0.00005  -0.00008   2.56995
    A1        2.01835  -0.00004   0.00002  -0.00012  -0.00010   2.01825
         Item               Value     Threshold  Converged?
 Maximum Force            0.000044     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.000132     0.001800     YES
 RMS     Displacement     0.000112     0.001200     YES
 Predicted change in Energy=-4.825657D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.36           -DE/DX =    0.0                 !
 ! R2    R(2,3)                  1.36           -DE/DX =    0.0                 !
 ! A1    A(1,2,3)              115.643          -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.151094    0.241427   -0.000000
      2          8           0       -0.000000   -0.482853   -0.000000
      3          8           0        1.151094    0.241427   -0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  O    1.360000   0.000000
     3  O    2.302188   1.360000   0.000000
 Stoichiometry    O3(1-,2)
 Framework group  C2V[C2(O),SGV(O2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 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    1.151094   -0.241427
      2          8           0       -0.000000    0.000000    0.482853
      3          8           0       -0.000000   -1.151094   -0.241427
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          90.3469345          11.9229474          10.5329323

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2)
                 (A1) (B2) (B1)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1)
                 (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1)
                 (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1)
                 (B2) (A1)
 Beta  Orbitals:
       Occupied  (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1)
                 (B2) (A2)
       Virtual   (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2)
                 (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2)
                 (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1)
                 (A1) (B2) (A1)
 The electronic state is 2-B1.
 Alpha  occ. eigenvalues --  -19.02628 -18.87968 -18.87967  -0.91134  -0.67836
 Alpha  occ. eigenvalues --   -0.45693  -0.21672  -0.21452  -0.19830  -0.03225
 Alpha  occ. eigenvalues --    0.01103   0.01362   0.05431
 Alpha virt. eigenvalues --    0.35421   0.43314   0.94164   1.01460   1.04256
 Alpha virt. eigenvalues --    1.08287   1.11459   1.19177   1.19550   1.24199
 Alpha virt. eigenvalues --    1.27645   1.33137   1.50984   1.57812   1.71757
 Alpha virt. eigenvalues --    1.74817   1.79119   2.09977   2.10003   2.11667
 Alpha virt. eigenvalues --    2.12473   2.30458   2.41790   2.54054   2.66733
 Alpha virt. eigenvalues --    2.77406   2.92502   3.21114   3.21151   3.51699
 Alpha virt. eigenvalues --    3.72754   3.97121
  Beta  occ. eigenvalues --  -19.01393 -18.87120 -18.87119  -0.88905  -0.65857
  Beta  occ. eigenvalues --   -0.42691  -0.20149  -0.18754  -0.15497   0.02109
  Beta  occ. eigenvalues --    0.02233   0.03310
  Beta virt. eigenvalues --    0.18867   0.36997   0.44690   0.94771   1.02061
  Beta virt. eigenvalues --    1.04867   1.12007   1.12021   1.19625   1.22814
  Beta virt. eigenvalues --    1.27624   1.28141   1.33583   1.51667   1.58784
  Beta virt. eigenvalues --    1.73404   1.75402   1.81072   2.11391   2.11916
  Beta virt. eigenvalues --    2.13709   2.14794   2.30866   2.43760   2.55080
  Beta virt. eigenvalues --    2.69061   2.79965   2.93141   3.21820   3.22326
  Beta virt. eigenvalues --    3.53142   3.74118   3.98701
          Condensed to atoms (all electrons):
               1          2          3
     1  O    8.486153   0.052557  -0.054141
     2  O    0.052557   7.925749   0.052557
     3  O   -0.054141   0.052557   8.486153
          Atomic-Atomic Spin Densities.
               1          2          3
     1  O    0.397819  -0.092061   0.012478
     2  O   -0.092061   0.547648  -0.092061
     3  O    0.012478  -0.092061   0.397819
 Mulliken charges and spin densities:
               1          2
     1  O   -0.484569   0.318237
     2  O   -0.030863   0.363526
     3  O   -0.484569   0.318237
 Sum of Mulliken charges =  -1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  O   -0.484569   0.318237
     2  O   -0.030863   0.363526
     3  O   -0.484569   0.318237
 Electronic spatial extent (au):  <R**2>=            129.2871
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=             -0.0000    Z=              0.9163  Tot=              0.9163
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -16.7631   YY=            -23.9626   ZZ=            -17.9024
   XY=             -0.0000   XZ=             -0.0000   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.7796   YY=             -4.4199   ZZ=              1.6403
   XY=             -0.0000   XZ=             -0.0000   YZ=             -0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.9344  XYY=              0.0000
  XXY=             -0.0000  XXZ=              0.3428  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              1.0505  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -11.6914 YYYY=           -112.3228 ZZZZ=            -24.3174 XXXY=             -0.0000
 XXXZ=             -0.0000 YYYX=             -0.0000 YYYZ=             -0.0000 ZZZX=             -0.0000
 ZZZY=             -0.0000 XXYY=            -19.7960 XXZZ=             -5.9745 YYZZ=            -21.2109
 XXYZ=              0.0000 YYXZ=             -0.0000 ZZXY=             -0.0000
 N-N= 6.451585899226D+01 E-N=-6.701775152057D+02  KE= 2.238474790141D+02
 Symmetry A1   KE= 1.379133635594D+02
 Symmetry A2   KE= 4.729892871248D+00
 Symmetry B1   KE= 7.168578852995D+00
 Symmetry B2   KE= 7.403564373047D+01
 Symmetry A1   SP= 1.736463942151D-15
 Symmetry A2   SP= 2.153191055072D-15
 Symmetry B1   SP= 1.000000000000D+00
 Symmetry B2   SP= 6.449567319265D-15
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  O(17)              0.04146     -25.13224      -8.96781      -8.38321
     2  O(17)              0.08305     -50.34528     -17.96445     -16.79338
     3  O(17)              0.04146     -25.13224      -8.96781      -8.38321
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        1.362822     -0.690374     -0.672449
     2   Atom        1.881543     -0.917200     -0.964343
     3   Atom        1.362822     -0.690374     -0.672449
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000     -0.000000      0.007662
     2   Atom        0.000000      0.000000     -0.000000
     3   Atom        0.000000      0.000000     -0.007662
 --------------------------------------------------------


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

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

              Baa    -0.6932    50.160    17.898    16.731 -0.0000  0.9381 -0.3463
     1 O(17)  Bbb    -0.6696    48.453    17.289    16.162 -0.0000  0.3463  0.9381
              Bcc     1.3628   -98.613   -35.188   -32.894  1.0000  0.0000  0.0000
 
              Baa    -0.9643    69.779    24.899    23.276  0.0000  0.0000  1.0000
     2 O(17)  Bbb    -0.9172    66.368    23.682    22.138 -0.0000  1.0000  0.0000
              Bcc     1.8815  -136.147   -48.581   -45.414  1.0000 -0.0000  0.0000
 
              Baa    -0.6932    50.160    17.898    16.731  0.0000  0.9381  0.3463
     3 O(17)  Bbb    -0.6696    48.453    17.289    16.162 -0.0000 -0.3463  0.9381
              Bcc     1.3628   -98.613   -35.188   -32.894  1.0000 -0.0000  0.0000
 

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

 1\1\GINC-NID00503\FOpt\UB3LYP\6-31G(d)\O3(1-,2)\VIRGANDH\14-Feb-2020\0
 \\#n B3LYP/6-31G(d) Opt\\ethyne\\-1,2\O,-1.1510940929,0.2414267013,0.\
 O,0.,-0.4828534025,0.\O,1.1510940929,0.2414267013,0.\\Version=ES64L-G1
 6RevA.03\State=2-B1\HF=-225.470706\S2=0.752634\S2-1=0.\S2A=0.750005\RM
 SD=4.135e-09\RMSF=1.842e-05\Dipole=0.,-0.3605192,0.\Quadrupole=-3.2861
 114,1.2195368,2.0665746,0.,0.,0.\PG=C02V [C2(O1),SGV(O2)]\\@


 GARLIC THEN HAVE POWER TO SAVE FROM DEATH
 BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH,
 AND SCORN NOT GARLIC LIKE SOME THAT THINK
 IT ONLY MAKETH MEN WINK AND DRINK AND STINK.
   --  SIR JOHN HARRINGTON,
       "THE ENGLISHMAN'S DOCTOR", 1609
 Job cpu time:       0 days  0 hours  3 minutes 52.3 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 10.7 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Fri Feb 14 01:47:05 2020.
