 Entering Gaussian System, Link 0=g16
 Initial command:
 /N/soft/cle6/gaussian/g16/g16/l1.exe "/N/dc2/scratch/virgandh/Gau-12458.inp" -scrdir="/N/dc2/scratch/virgandh/"
 Entering Link 1 = /N/soft/cle6/gaussian/g16/g16/l1.exe PID=     12510.
  
 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.
  
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 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
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 Warning -- This program may not be used in any manner that
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 Gaussian, Inc. access to this program.  By using this program,
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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;
 --
 CO
 --
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 O                    -6.79834  -2.32895   0. 
 C                    -7.10647  -1.24373   0. 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1281         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       -6.798340   -2.328950    0.000000
      2          6           0       -7.106470   -1.243730    0.000000
 ---------------------------------------------------------------------
 Stoichiometry    CO(1+,2)
 Framework group  C*V[C*(CO)]
 Deg. of freedom     1
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000   -0.000000    0.483478
      2          6           0       -0.000000    0.000000   -0.644638
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          57.9195757          57.9195757
 Standard basis: 6-31G(d) (6D, 7F)
 There are    16 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    16 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     6 symmetry adapted basis functions of B1  symmetry.
 There are     6 symmetry adapted basis functions of B2  symmetry.
    30 basis functions,    56 primitive gaussians,    30 cartesian basis functions
     7 alpha electrons        6 beta electrons
       nuclear repulsion energy        22.5158563330 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    2 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=    30 RedAO= T EigKep=  7.74D-03  NBF=    16     2     6     6
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    16     2     6     6
 ExpMin= 1.69D-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  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
                 (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
                 (PI) (PI) (SG) (SG) (SG)
 Beta  Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
                 (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA)
                 (SG) (PI) (PI) (SG) (SG) (SG)
 The electronic state of the initial guess is 2-SG.
 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=20805545.
 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) =  -112.793460575     A.U. after   15 cycles
            NFock= 15  Conv=0.22D-08     -V/T= 2.0100
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7652 S= 0.5076
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7652,   after     0.7501

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (SG) (PI) (PI)
       Virtual   (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
                 (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
                 (PI) (PI) (SG) (SG) (SG)
 Beta  Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
                 (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA)
                 (SG) (PI) (PI) (SG) (SG) (SG)
 The electronic state is 2-SG.
 Alpha  occ. eigenvalues --  -19.68782 -10.82407  -1.57180  -0.97080  -0.86433
 Alpha  occ. eigenvalues --   -0.86195  -0.86195
 Alpha virt. eigenvalues --   -0.43837  -0.43837  -0.06930   0.15185   0.15185
 Alpha virt. eigenvalues --    0.17307   0.35546   0.47760   0.59016   0.59016
 Alpha virt. eigenvalues --    1.04146   1.06236   1.06236   1.11446   1.11446
 Alpha virt. eigenvalues --    1.55197   1.55197   1.94673   2.19083   2.19083
 Alpha virt. eigenvalues --    2.58354   3.33240   3.41565
  Beta  occ. eigenvalues --  -19.68843 -10.80024  -1.56427  -0.93334  -0.85773
  Beta  occ. eigenvalues --   -0.85773
  Beta virt. eigenvalues --   -0.65081  -0.39686  -0.39686  -0.04349   0.16995
  Beta virt. eigenvalues --    0.16995   0.24400   0.38370   0.49146   0.58595
  Beta virt. eigenvalues --    0.58595   1.04802   1.08903   1.08903   1.16506
  Beta virt. eigenvalues --    1.16506   1.56884   1.56884   2.02780   2.23394
  Beta virt. eigenvalues --    2.23394   2.60151   3.33250   3.47680
          Condensed to atoms (all electrons):
               1          2
     1  O    7.255643   0.626218
     2  C    0.626218   4.491921
          Atomic-Atomic Spin Densities.
               1          2
     1  O   -0.080139   0.015366
     2  C    0.015366   1.049407
 Mulliken charges and spin densities:
               1          2
     1  O    0.118139  -0.064773
     2  C    0.881861   1.064773
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  O    0.118139  -0.064773
     2  C    0.881861   1.064773
 Electronic spatial extent (au):  <R**2>=             31.4832
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -2.7461  Tot=              2.7461
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.9826   YY=             -7.9826   ZZ=             -5.4225
   XY=             -0.0000   XZ=             -0.0000   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.8534   YY=             -0.8534   ZZ=              1.7067
   XY=             -0.0000   XZ=             -0.0000   YZ=             -0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0000  YYY=             -0.0000  ZZZ=             -0.8904  XYY=             -0.0000
  XXY=             -0.0000  XXZ=              0.0378  XZZ=             -0.0000  YZZ=             -0.0000
  YYZ=              0.0378  XYZ=             -0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -5.5423 YYYY=             -5.5423 ZZZZ=            -19.4015 XXXY=             -0.0000
 XXXZ=             -0.0000 YYYX=             -0.0000 YYYZ=              0.0000 ZZZX=             -0.0000
 ZZZY=              0.0000 XXYY=             -1.8474 XXZZ=             -4.2011 YYZZ=             -4.2011
 XXYZ=              0.0000 YYXZ=             -0.0000 ZZXY=             -0.0000
 N-N= 2.251585633298D+01 E-N=-3.041012393679D+02  KE= 1.116760913000D+02
 Symmetry A1   KE= 1.032328591931D+02
 Symmetry A2   KE= 5.473059025799D-33
 Symmetry B1   KE= 4.221616053481D+00
 Symmetry B2   KE= 4.221616053481D+00
 Symmetry A1   SP= 1.000000000000D+00
 Symmetry A2   SP= 2.623508427209D-34
 Symmetry B1   SP= 4.021122904205D-15
 Symmetry B2   SP=-3.191010002906D-16
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  O(17)             -0.05387      32.65701      11.65283      10.89321
     2  C(13)              1.22882    1381.42610     492.92718     460.79415
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.514249     -0.514249      1.028498
     2   Atom       -0.328748     -0.328748      0.657497
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000000      0.000000     -0.000000
     2   Atom       -0.000000      0.000000     -0.000000
 --------------------------------------------------------


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

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

              Baa    -0.5142    37.211    13.278    12.412 -0.0017  1.0000 -0.0000
     1 O(17)  Bbb    -0.5142    37.211    13.278    12.412  1.0000  0.0017  0.0000
              Bcc     1.0285   -74.421   -26.555   -24.824  0.0000  0.0000  1.0000
 
              Baa    -0.3287   -44.115   -15.741   -14.715  0.9989 -0.0460  0.0000
     2 C(13)  Bbb    -0.3287   -44.115   -15.741   -14.715  0.0460  0.9989 -0.0000
              Bcc     0.6575    88.230    31.483    29.430  0.0000  0.0000  1.0000
 

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

 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          -0.004495038    0.015831320    0.000000000
      2        6           0.004495038   -0.015831320   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015831320 RMS     0.009501510

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.016457097 RMS     0.016457097
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1
           R1           1.51154
 ITU=  0
     Eigenvalues ---    1.51154
 RFO step:  Lambda=-1.79157752D-04 EMin= 1.51153914D+00
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00769781 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.44D-16 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.13183  -0.01646   0.00000  -0.01089  -0.01089   2.12094
         Item               Value     Threshold  Converged?
 Maximum Force            0.016457     0.000450     NO 
 RMS     Force            0.016457     0.000300     NO 
 Maximum Displacement     0.005236     0.001800     NO 
 RMS     Displacement     0.007698     0.001200     NO 
 Predicted change in Energy=-8.958949D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -6.799127   -2.326179   -0.000000
      2          6           0       -7.105683   -1.246501    0.000000
 ---------------------------------------------------------------------
 Stoichiometry    CO(1+,2)
 Framework group  C*V[C*(CO)]
 Deg. of freedom     1
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.000000    0.000000    0.481010
      2          6           0        0.000000   -0.000000   -0.641346
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          58.5156790          58.5156790
 Standard basis: 6-31G(d) (6D, 7F)
 There are    16 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    16 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     6 symmetry adapted basis functions of B1  symmetry.
 There are     6 symmetry adapted basis functions of B2  symmetry.
    30 basis functions,    56 primitive gaussians,    30 cartesian basis functions
     7 alpha electrons        6 beta electrons
       nuclear repulsion energy        22.6314253732 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    2 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=    30 RedAO= T EigKep=  7.63D-03  NBF=    16     2     6     6
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    16     2     6     6
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-12510.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  (SG) (SG) (SG) (SG) (SG) (PI) (PI)
       Virtual   (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
                 (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
                 (PI) (PI) (SG) (SG) (SG)
 Beta  Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
                 (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA)
                 (SG) (PI) (PI) (SG) (SG) (SG)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7651 S= 0.5075
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=20805545.
 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) =  -112.793562280     A.U. after    9 cycles
            NFock=  9  Conv=0.88D-08     -V/T= 2.0098
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7648 S= 0.5074
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7648,   after     0.7501
 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          -0.000580527    0.002044591    0.000000000
      2        6           0.000580527   -0.002044591   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002044591 RMS     0.001227106

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002125410 RMS     0.002125410
 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= -1.02D-04 DEPred=-8.96D-05 R= 1.14D+00
 TightC=F SS=  1.41D+00  RLast= 1.09D-02 DXNew= 5.0454D-01 3.2659D-02
 Trust test= 1.14D+00 RLast= 1.09D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1
           R1           1.31648
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    1.31648
 RFO step:  Lambda= 0.00000000D+00 EMin= 1.31648213D+00
 Quartic linear search produced a step of  0.14474.
 Iteration  1 RMS(Cart)=  0.00111417 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 8.88D-16 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.12094  -0.00213  -0.00158   0.00000  -0.00158   2.11937
         Item               Value     Threshold  Converged?
 Maximum Force            0.002125     0.000450     NO 
 RMS     Force            0.002125     0.000300     NO 
 Maximum Displacement     0.000758     0.001800     YES
 RMS     Displacement     0.001114     0.001200     YES
 Predicted change in Energy=-1.714705D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -6.799241   -2.325778   -0.000000
      2          6           0       -7.105569   -1.246902    0.000000
 ---------------------------------------------------------------------
 Stoichiometry    CO(1+,2)
 Framework group  C*V[C*(CO)]
 Deg. of freedom     1
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.000000   -0.000000    0.480652
      2          6           0        0.000000    0.000000   -0.640870
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          58.6027196          58.6027196
 Standard basis: 6-31G(d) (6D, 7F)
 There are    16 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    16 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     6 symmetry adapted basis functions of B1  symmetry.
 There are     6 symmetry adapted basis functions of B2  symmetry.
    30 basis functions,    56 primitive gaussians,    30 cartesian basis functions
     7 alpha electrons        6 beta electrons
       nuclear repulsion energy        22.6482509552 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    2 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=    30 RedAO= T EigKep=  7.61D-03  NBF=    16     2     6     6
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    16     2     6     6
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-12510.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  (SG) (SG) (SG) (SG) (SG) (PI) (PI)
       Virtual   (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
                 (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
                 (PI) (PI) (SG) (SG) (SG)
 Beta  Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
                 (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA)
                 (SG) (PI) (PI) (SG) (SG) (SG)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7648 S= 0.5074
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=20805545.
 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) =  -112.793563956     A.U. after    9 cycles
            NFock=  9  Conv=0.13D-08     -V/T= 2.0097
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7648 S= 0.5074
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7648,   after     0.7501
 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           0.000000039   -0.000000137    0.000000000
      2        6          -0.000000039    0.000000137   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000000137 RMS     0.000000082

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000000143 RMS     0.000000143
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3
 DE= -1.68D-06 DEPred=-1.71D-06 R= 9.77D-01
 TightC=F SS=  1.41D+00  RLast= 1.58D-03 DXNew= 5.0454D-01 4.7270D-03
 Trust test= 9.77D-01 RLast= 1.58D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1
           R1           1.34898
 ITU=  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    1.34898
 RFO step:  Lambda= 0.00000000D+00 EMin= 1.34898463D+00
 Quartic linear search produced a step of -0.00007.
 Iteration  1 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.78D-15 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.11937   0.00000   0.00000   0.00000   0.00000   2.11937
         Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000000     0.001200     YES
 Predicted change in Energy=-7.529413D-15
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1215         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -6.799241   -2.325778   -0.000000
      2          6           0       -7.105569   -1.246902    0.000000
 ---------------------------------------------------------------------
 Stoichiometry    CO(1+,2)
 Framework group  C*V[C*(CO)]
 Deg. of freedom     1
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000   -0.000000    0.480652
      2          6           0       -0.000000    0.000000   -0.640870
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          58.6027196          58.6027196

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (SG) (PI) (PI)
       Virtual   (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
                 (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG)
                 (PI) (PI) (SG) (SG) (SG)
 Beta  Orbitals:
       Occupied  (SG) (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
                 (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA)
                 (SG) (PI) (PI) (SG) (SG) (SG)
 The electronic state is 2-SG.
 Alpha  occ. eigenvalues --  -19.68726 -10.82269  -1.57574  -0.96982  -0.86479
 Alpha  occ. eigenvalues --   -0.86447  -0.86447
 Alpha virt. eigenvalues --   -0.43579  -0.43579  -0.06775   0.15129   0.15129
 Alpha virt. eigenvalues --    0.17308   0.36616   0.47677   0.59052   0.59052
 Alpha virt. eigenvalues --    1.04411   1.06009   1.06009   1.11923   1.11923
 Alpha virt. eigenvalues --    1.55510   1.55510   1.96074   2.19779   2.19779
 Alpha virt. eigenvalues --    2.59487   3.33950   3.41685
  Beta  occ. eigenvalues --  -19.68790 -10.79881  -1.56828  -0.93329  -0.86010
  Beta  occ. eigenvalues --   -0.86010
  Beta virt. eigenvalues --   -0.65032  -0.39417  -0.39417  -0.04230   0.16938
  Beta virt. eigenvalues --    0.16938   0.24392   0.39470   0.49096   0.58639
  Beta virt. eigenvalues --    0.58639   1.05079   1.08663   1.08663   1.16997
  Beta virt. eigenvalues --    1.16997   1.57231   1.57231   2.04171   2.24102
  Beta virt. eigenvalues --    2.24102   2.61271   3.33951   3.47825
          Condensed to atoms (all electrons):
               1          2
     1  O    7.246678   0.632743
     2  C    0.632743   4.487835
          Atomic-Atomic Spin Densities.
               1          2
     1  O   -0.081175   0.015101
     2  C    0.015101   1.050972
 Mulliken charges and spin densities:
               1          2
     1  O    0.120578  -0.066074
     2  C    0.879422   1.066074
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  O    0.120578  -0.066074
     2  C    0.879422   1.066074
 Electronic spatial extent (au):  <R**2>=             31.2924
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0000    Y=             -0.0000    Z=             -2.7368  Tot=              2.7368
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.9649   YY=             -7.9649   ZZ=             -5.4456
   XY=             -0.0000   XZ=              0.0000   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.8398   YY=             -0.8398   ZZ=              1.6796
   XY=             -0.0000   XZ=              0.0000   YZ=             -0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             -0.8846  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0362  XZZ=             -0.0000  YZZ=             -0.0000
  YYZ=              0.0362  XYZ=             -0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -5.5165 YYYY=             -5.5165 ZZZZ=            -19.2440 XXXY=             -0.0000
 XXXZ=              0.0000 YYYX=             -0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -1.8388 XXZZ=             -4.1646 YYZZ=             -4.1646
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0000
 N-N= 2.264825095519D+01 E-N=-3.043811215226D+02  KE= 1.117083019323D+02
 Symmetry A1   KE= 1.032618550542D+02
 Symmetry A2   KE= 1.297485876092D-31
 Symmetry B1   KE= 4.223223439050D+00
 Symmetry B2   KE= 4.223223439050D+00
 Symmetry A1   SP= 1.000000000000D+00
 Symmetry A2   SP= 6.514769094554D-33
 Symmetry B1   SP= 5.170711851957D-15
 Symmetry B2   SP= 5.555853280480D-16
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  O(17)             -0.05136      31.13570      11.10999      10.38575
     2  C(13)              1.23475    1388.08967     495.30491     463.01687
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.504758     -0.504758      1.009515
     2   Atom       -0.329860     -0.329860      0.659720
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000000      0.000000      0.000000
     2   Atom        0.000000      0.000000      0.000000
 --------------------------------------------------------


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

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

              Baa    -0.5048    36.524    13.033    12.183 -0.0012  1.0000 -0.0000
     1 O(17)  Bbb    -0.5048    36.524    13.033    12.183  1.0000  0.0012  0.0000
              Bcc     1.0095   -73.048   -26.065   -24.366  0.0000  0.0000  1.0000
 
              Baa    -0.3299   -44.264   -15.795   -14.765  0.9999  0.0136 -0.0000
     2 C(13)  Bbb    -0.3299   -44.264   -15.795   -14.765 -0.0136  0.9999 -0.0000
              Bcc     0.6597    88.528    31.589    29.530  0.0000  0.0000  1.0000
 

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

 1\1\GINC-NID00370\FOpt\UB3LYP\6-31G(d)\C1O1(1+,2)\VIRGANDH\13-Feb-2020
 \0\\#n B3LYP/6-31G(d) Opt\\CO\\1,2\O,-6.799240616,-2.3257780709,0.\C,-
 7.105569384,-1.2469019291,0.\\Version=ES64L-G16RevA.03\State=2-SG\HF=-
 112.793564\S2=0.76477\S2-1=0.\S2A=0.750131\RMSD=1.257e-09\RMSF=8.229e-
 08\Dipole=-0.2940947,1.0357884,0.\Quadrupole=-0.4846156,1.1089682,-0.6
 243526,-0.4921473,0.,0.\PG=C*V [C*(C1O1)]\\@


 ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES,
 TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO.

                     DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN
 Job cpu time:       0 days  0 hours  4 minutes  6.6 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 16.9 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Thu Feb 13 17:26:53 2020.
