 Entering Gaussian System, Link 0=g16
 Initial command:
 /N/soft/cle6/gaussian/g16/g16/l1.exe "/N/dc2/scratch/virgandh/Gau-48890.inp" -scrdir="/N/dc2/scratch/virgandh/"
 Entering Link 1 = /N/soft/cle6/gaussian/g16/g16/l1.exe PID=     48938.
  
 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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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
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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
                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
 C                    -0.587     0.        0. 
 C                     0.587     0.        0. 
 H                    -1.637     0.        0. 
 H                     1.637     0.        0. 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.174          estimate D2E/DX2                !
 ! R2    R(1,3)                  1.05           estimate D2E/DX2                !
 ! R3    R(2,4)                  1.05           estimate D2E/DX2                !
 ! A1    L(2,1,3,-2,-1)        180.0            estimate D2E/DX2                !
 ! A2    L(1,2,4,-2,-1)        180.0            estimate D2E/DX2                !
 ! A3    L(2,1,3,-3,-2)        180.0            estimate D2E/DX2                !
 ! A4    L(1,2,4,-3,-2)        180.0            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          6           0       -0.587000    0.000000    0.000000
      2          6           0        0.587000    0.000000    0.000000
      3          1           0       -1.637000    0.000000    0.000000
      4          1           0        1.637000    0.000000    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  C    0.000000
     2  C    1.174000   0.000000
     3  H    1.050000   2.224000   0.000000
     4  H    2.224000   1.050000   3.274000   0.000000
 Stoichiometry    C2H2(1-,2)
 Framework group  D*H[C*(HC.CH)]
 Deg. of freedom     2
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.587000
      2          6           0        0.000000    0.000000   -0.587000
      3          1           0        0.000000    0.000000    1.637000
      4          1           0        0.000000    0.000000   -1.637000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          36.9668721          36.9668721
 Standard basis: 6-31G(d) (6D, 7F)
 There are    10 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     1 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     3 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     3 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     3 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     3 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    10 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     3 symmetry adapted basis functions of B2G symmetry.
 There are     3 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are    10 symmetry adapted basis functions of B1U symmetry.
 There are     3 symmetry adapted basis functions of B2U symmetry.
 There are     3 symmetry adapted basis functions of B3U symmetry.
    34 basis functions,    64 primitive gaussians,    34 cartesian basis functions
     8 alpha electrons        7 beta electrons
       nuclear repulsion energy        25.2915415970 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    34 RedAO= T EigKep=  8.44D-04  NBF=    10     1     3     3     1    10     3     3
 NBsUse=    34 1.00D-06 EigRej= -1.00D+00 NBFU=    10     1     3     3     1    10     3     3
 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
       Virtual   (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (DLTG)
                 (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU)
                 (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
                 (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG)
                 (PIG) (SGU) (SGG) (SGU)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=20883060.
 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) =  -77.1514298525     A.U. after   12 cycles
            NFock= 12  Conv=0.41D-08     -V/T= 2.0005
 <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  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
       Virtual   (SGU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU) (PIU)
                 (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG)
                 (SGU) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU)
                 (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG)
                 (PIG) (SGU) (SGG) (SGU)
 Unable to determine electronic state:  partially filled degenerate orbitals.
 Alpha  occ. eigenvalues --   -9.83903  -9.83601  -0.42538  -0.26305  -0.18208
 Alpha  occ. eigenvalues --    0.01376   0.02597   0.28252
 Alpha virt. eigenvalues --    0.35538   0.35720   0.39927   0.71384   0.75262
 Alpha virt. eigenvalues --    0.81184   0.81299   0.93620   0.95180   1.01052
 Alpha virt. eigenvalues --    1.09686   1.34181   1.60482   1.79817   1.85056
 Alpha virt. eigenvalues --    1.85435   1.86186   1.86365   2.27661   2.27885
 Alpha virt. eigenvalues --    2.78635   2.84171   2.84425   3.61050   4.50233
 Alpha virt. eigenvalues --    4.68280
  Beta  occ. eigenvalues --   -9.83355  -9.83047  -0.41043  -0.24495  -0.17662
  Beta  occ. eigenvalues --    0.03350   0.06054
  Beta virt. eigenvalues --    0.36204   0.36892   0.39558   0.40377   0.72774
  Beta virt. eigenvalues --    0.75721   0.81743   0.83761   0.95965   0.98161
  Beta virt. eigenvalues --    1.02534   1.11048   1.34663   1.61469   1.80761
  Beta virt. eigenvalues --    1.85936   1.88400   1.88932   1.88936   2.31337
  Beta virt. eigenvalues --    2.31354   2.79894   2.85018   2.87576   3.62065
  Beta virt. eigenvalues --    4.51741   4.69816
          Condensed to atoms (all electrons):
               1          2          3          4
     1  C    5.848691   0.333478   0.359764  -0.077266
     2  C    0.333478   5.848691  -0.077266   0.359764
     3  H    0.359764  -0.077266   0.749243   0.003593
     4  H   -0.077266   0.359764   0.003593   0.749243
          Atomic-Atomic Spin Densities.
               1          2          3          4
     1  C    1.144825  -0.598113   0.003168   0.001855
     2  C   -0.598113   1.144825   0.001855   0.003168
     3  H    0.003168   0.001855  -0.056780   0.000020
     4  H    0.001855   0.003168   0.000020  -0.056780
 Mulliken charges and spin densities:
               1          2
     1  C   -0.464667   0.551736
     2  C   -0.464667   0.551736
     3  H   -0.035333  -0.051736
     4  H   -0.035333  -0.051736
 Sum of Mulliken charges =  -1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.500000   0.500000
     2  C   -0.500000   0.500000
 Electronic spatial extent (au):  <R**2>=             69.1054
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0000    Y=              0.0000    Z=             -0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -15.0348   YY=            -17.4036   ZZ=            -14.9074
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.7472   YY=             -1.6217   ZZ=              0.8745
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0000  YYY=              0.0000  ZZZ=             -0.0000  XYY=             -0.0000
  XXY=              0.0000  XXZ=             -0.0000  XZZ=             -0.0000  YZZ=             -0.0000
  YYZ=             -0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -16.2081 YYYY=            -20.9596 ZZZZ=            -65.2081 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -6.1946 XXZZ=            -14.3905 YYZZ=            -17.3123
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0000
 N-N= 2.529154159700D+01 E-N=-2.344718728945D+02  KE= 7.711286490556D+01
 Symmetry AG   KE= 3.774362881064D+01
 Symmetry B1G  KE= 1.946073401444D-34
 Symmetry B2G  KE= 9.970703642820D-33
 Symmetry B3G  KE= 1.133921573068D+00
 Symmetry AU   KE= 3.150709125858D-34
 Symmetry B1U  KE= 3.410038894369D+01
 Symmetry B2U  KE= 2.076888376934D+00
 Symmetry B3U  KE= 2.058037201229D+00
 Symmetry AG   SP= 2.750742995403D-15
 Symmetry B1G  SP= 3.085631183132D-35
 Symmetry B2G  SP=-3.662177783666D-35
 Symmetry B3G  SP= 1.000000000000D+00
 Symmetry AU   SP= 2.775275888907D-35
 Symmetry B1U  SP= 1.233222068268D-15
 Symmetry B2U  SP=-2.069922639845D-15
 Symmetry B3U  SP= 8.075281449563D-16
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.03306      37.16019      13.25968      12.39530
     2  C(13)              0.03306      37.16019      13.25968      12.39530
     3  H(1)              -0.01263     -56.47045     -20.15006     -18.83651
     4  H(1)              -0.01263     -56.47045     -20.15006     -18.83651
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.260504      0.481581     -0.221077
     2   Atom       -0.260504      0.481581     -0.221077
     3   Atom       -0.050994      0.016139      0.034855
     4   Atom       -0.050994      0.016139      0.034855
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000     -0.000000      0.000000
     2   Atom        0.000000     -0.000000      0.000000
     3   Atom        0.000000      0.000000      0.000000
     4   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    -0.2605   -34.957   -12.474   -11.660  1.0000  0.0000  0.0000
     1 C(13)  Bbb    -0.2211   -29.666   -10.586    -9.896  0.0000  0.0000  1.0000
              Bcc     0.4816    64.624    23.059    21.556  0.0000  1.0000  0.0000
 
              Baa    -0.2605   -34.957   -12.474   -11.660  1.0000  0.0000  0.0000
     2 C(13)  Bbb    -0.2211   -29.666   -10.586    -9.896  0.0000  0.0000  1.0000
              Bcc     0.4816    64.624    23.059    21.556  0.0000  1.0000  0.0000
 
              Baa    -0.0510   -27.208    -9.708    -9.076  1.0000 -0.0000 -0.0000
     3 H(1)   Bbb     0.0161     8.611     3.073     2.872 -0.0000  1.0000 -0.0000
              Bcc     0.0349    18.597     6.636     6.203  0.0000  0.0000  1.0000
 
              Baa    -0.0510   -27.208    -9.708    -9.076  1.0000  0.0000  0.0000
     4 H(1)   Bbb     0.0161     8.611     3.073     2.872 -0.0000  1.0000 -0.0000
              Bcc     0.0349    18.597     6.636     6.203 -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        6          -0.222860614   -0.000000000    0.000000000
      2        6           0.222860614    0.000000000   -0.000000000
      3        1          -0.010137685   -0.000000000   -0.000000000
      4        1           0.010137685    0.000000000   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.222860614 RMS     0.091076548

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.232998299 RMS     0.088231637
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           1.19053
           R2           0.00000   0.39877
           R3           0.00000   0.00000   0.39877
           A1           0.00000   0.00000   0.00000   0.00764
           A2           0.00000   0.00000   0.00000   0.00000   0.00764
           A3           0.00000   0.00000   0.00000   0.00000   0.00000
           A4           0.00000   0.00000   0.00000   0.00000   0.00000
                          A3        A4
           A3           0.00764
           A4           0.00000   0.00764
 ITU=  0
     Eigenvalues ---    0.00764   0.00764   0.00764   0.00764   0.39877
     Eigenvalues ---    0.39877   1.19053
 RFO step:  Lambda=-4.44235103D-02 EMin= 7.63953438D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.08042221 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.76D-14 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.21854   0.23300   0.00000   0.18867   0.18867   2.40721
    R2        1.98421   0.01014   0.00000   0.02287   0.02287   2.00709
    R3        1.98421   0.01014   0.00000   0.02287   0.02287   2.00709
    A1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
    A3        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A4        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.232998     0.000450     NO 
 RMS     Force            0.088232     0.000300     NO 
 Maximum Displacement     0.117209     0.001800     NO 
 RMS     Displacement     0.080422     0.001200     NO 
 Predicted change in Energy=-2.302565D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.636920    0.000000    0.000000
      2          6           0        0.636920    0.000000    0.000000
      3          1           0       -1.699024    0.000000    0.000000
      4          1           0        1.699024    0.000000    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  C    0.000000
     2  C    1.273840   0.000000
     3  H    1.062105   2.335944   0.000000
     4  H    2.335944   1.062105   3.398049   0.000000
 Stoichiometry    C2H2(1-,2)
 Framework group  D*H[C*(HC.CH)]
 Deg. of freedom     2
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.636920
      2          6           0        0.000000    0.000000   -0.636920
      3          1           0        0.000000    0.000000    1.699024
      4          1           0        0.000000    0.000000   -1.699024
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          32.4907498          32.4907498
 Standard basis: 6-31G(d) (6D, 7F)
 There are    10 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     1 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     3 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     3 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     3 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     3 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    10 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     3 symmetry adapted basis functions of B2G symmetry.
 There are     3 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are    10 symmetry adapted basis functions of B1U symmetry.
 There are     3 symmetry adapted basis functions of B2U symmetry.
 There are     3 symmetry adapted basis functions of B3U symmetry.
    34 basis functions,    64 primitive gaussians,    34 cartesian basis functions
     8 alpha electrons        7 beta electrons
       nuclear repulsion energy        23.8080691847 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    34 RedAO= T EigKep=  1.47D-03  NBF=    10     1     3     3     1    10     3     3
 NBsUse=    34 1.00D-06 EigRej= -1.00D+00 NBFU=    10     1     3     3     1    10     3     3
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-48938.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
       Virtual   (SGU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU) (PIU)
                 (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG)
                 (SGU) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU)
                 (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG)
                 (PIG) (SGU) (SGG) (SGU)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=20883060.
 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) =  -77.1742531091     A.U. after   10 cycles
            NFock= 10  Conv=0.73D-08     -V/T= 2.0067
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 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        6          -0.023701765   -0.000000000    0.000000000
      2        6           0.023701765    0.000000000   -0.000000000
      3        1          -0.000854640   -0.000000000   -0.000000000
      4        1           0.000854640    0.000000000   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.023701765 RMS     0.009682493

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.024556405 RMS     0.009292684
 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= -2.28D-02 DEPred=-2.30D-02 R= 9.91D-01
 TightC=F SS=  1.41D+00  RLast= 1.91D-01 DXNew= 5.0454D-01 5.7427D-01
 Trust test= 9.91D-01 RLast= 1.91D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           1.10460
           R2           0.00080   0.39899
           R3           0.00080   0.00022   0.39899
           A1           0.00000   0.00000   0.00000   0.00764
           A2           0.00000   0.00000   0.00000   0.00000   0.00764
           A3           0.00000   0.00000   0.00000   0.00000   0.00000
           A4           0.00000   0.00000   0.00000   0.00000   0.00000
                          A3        A4
           A3           0.00764
           A4           0.00000   0.00764
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00764   0.00764   0.00764   0.00764   0.39877
     Eigenvalues ---    0.39921   1.10461
 RFO step:  Lambda=-1.23191668D-06 EMin= 7.63953438D-03
 Quartic linear search produced a step of  0.16451.
 Iteration  1 RMS(Cart)=  0.01370980 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.86D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.40721   0.02456   0.03104  -0.00011   0.03093   2.43814
    R2        2.00709   0.00085   0.00376   0.00124   0.00500   2.01209
    R3        2.00709   0.00085   0.00376   0.00124   0.00500   2.01209
    A1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
    A3        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
    A4        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.024556     0.000450     NO 
 RMS     Force            0.009293     0.000300     NO 
 Maximum Displacement     0.020463     0.001800     NO 
 RMS     Displacement     0.013710     0.001200     NO 
 Predicted change in Energy=-2.295025D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.645103    0.000000    0.000000
      2          6           0        0.645103    0.000000    0.000000
      3          1           0       -1.709853    0.000000   -0.000000
      4          1           0        1.709853    0.000000    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  C    0.000000
     2  C    1.290206   0.000000
     3  H    1.064750   2.354956   0.000000
     4  H    2.354956   1.064750   3.419706   0.000000
 Stoichiometry    C2H2(1-,2)
 Framework group  D*H[C*(HC.CH)]
 Deg. of freedom     2
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.645103
      2          6           0        0.000000    0.000000   -0.645103
      3          1           0        0.000000    0.000000    1.709853
      4          1           0        0.000000    0.000000   -1.709853
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          31.8233952          31.8233952
 Standard basis: 6-31G(d) (6D, 7F)
 There are    10 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     1 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     3 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     3 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     3 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     3 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    10 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     3 symmetry adapted basis functions of B2G symmetry.
 There are     3 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are    10 symmetry adapted basis functions of B1U symmetry.
 There are     3 symmetry adapted basis functions of B2U symmetry.
 There are     3 symmetry adapted basis functions of B3U symmetry.
    34 basis functions,    64 primitive gaussians,    34 cartesian basis functions
     8 alpha electrons        7 beta electrons
       nuclear repulsion energy        23.5805771186 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    34 RedAO= T EigKep=  1.61D-03  NBF=    10     1     3     3     1    10     3     3
 NBsUse=    34 1.00D-06 EigRej= -1.00D+00 NBFU=    10     1     3     3     1    10     3     3
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-48938.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
       Virtual   (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU) (PIU)
                 (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG)
                 (SGU) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (SGU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU)
                 (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG)
                 (PIG) (SGU) (SGG) (SGU)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=20883060.
 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) =  -77.1746230233     A.U. after    9 cycles
            NFock=  9  Conv=0.31D-08     -V/T= 2.0076
 <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        6          -0.000914591   -0.000000000    0.000000000
      2        6           0.000914591    0.000000000   -0.000000000
      3        1           0.001098878   -0.000000000   -0.000000000
      4        1          -0.001098878    0.000000000   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001098878 RMS     0.000583668

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001098878 RMS     0.000591491
 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    1    2    3
 DE= -3.70D-04 DEPred=-2.30D-04 R= 1.61D+00
 TightC=F SS=  1.41D+00  RLast= 3.17D-02 DXNew= 8.4853D-01 9.5177D-02
 Trust test= 1.61D+00 RLast= 3.17D-02 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.80049
           R2          -0.00169   0.40002
           R3          -0.00169   0.00125   0.40002
           A1           0.00000   0.00000   0.00000   0.00764
           A2           0.00000   0.00000   0.00000   0.00000   0.00764
           A3           0.00000   0.00000   0.00000   0.00000   0.00000
           A4           0.00000   0.00000   0.00000   0.00000   0.00000
                          A3        A4
           A3           0.00764
           A4           0.00000   0.00764
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00764   0.00764   0.00764   0.00764   0.39877
     Eigenvalues ---    0.40125   0.80051
 RFO step:  Lambda=-5.73060545D-06 EMin= 7.63953438D-03
 Quartic linear search produced a step of -0.02221.
 Iteration  1 RMS(Cart)=  0.00154329 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000001
 ClnCor:  largest displacement from symmetrization is 2.87D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.43814  -0.00018  -0.00069   0.00042  -0.00027   2.43787
    R2        2.01209  -0.00110  -0.00011  -0.00264  -0.00275   2.00934
    R3        2.01209  -0.00110  -0.00011  -0.00264  -0.00275   2.00934
    A1        3.14159   0.00000   0.00000   0.00000  -0.00000   3.14159
    A2        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
    A3        3.14159  -0.00000   0.00000  -0.00000  -0.00000   3.14159
    A4        3.14159   0.00000   0.00000   0.00000  -0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.001099     0.000450     NO 
 RMS     Force            0.000591     0.000300     NO 
 Maximum Displacement     0.002884     0.001800     NO 
 RMS     Displacement     0.001543     0.001200     NO 
 Predicted change in Energy=-3.032363D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.645031    0.000000    0.000000
      2          6           0        0.645031    0.000000    0.000000
      3          1           0       -1.708327    0.000000   -0.000000
      4          1           0        1.708327    0.000000    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  C    0.000000
     2  C    1.290063   0.000000
     3  H    1.063295   2.353358   0.000000
     4  H    2.353358   1.063295   3.416653   0.000000
 Stoichiometry    C2H2(1-,2)
 Framework group  D*H[C*(HC.CH)]
 Deg. of freedom     2
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.645031
      2          6           0        0.000000    0.000000   -0.645031
      3          1           0        0.000000    0.000000    1.708327
      4          1           0        0.000000    0.000000   -1.708327
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          31.8489263          31.8489263
 Standard basis: 6-31G(d) (6D, 7F)
 There are    10 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     1 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     3 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     3 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     3 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     3 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    10 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     3 symmetry adapted basis functions of B2G symmetry.
 There are     3 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are    10 symmetry adapted basis functions of B1U symmetry.
 There are     3 symmetry adapted basis functions of B2U symmetry.
 There are     3 symmetry adapted basis functions of B3U symmetry.
    34 basis functions,    64 primitive gaussians,    34 cartesian basis functions
     8 alpha electrons        7 beta electrons
       nuclear repulsion energy        23.5923428291 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    34 RedAO= T EigKep=  1.60D-03  NBF=    10     1     3     3     1    10     3     3
 NBsUse=    34 1.00D-06 EigRej= -1.00D+00 NBFU=    10     1     3     3     1    10     3     3
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-48938.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
       Virtual   (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU) (PIU)
                 (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG)
                 (SGU) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (SGU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU)
                 (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG)
                 (PIG) (SGU) (SGG) (SGU)
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=20883060.
 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) =  -77.1746259519     A.U. after    7 cycles
            NFock=  7  Conv=0.32D-08     -V/T= 2.0075
 <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        6           0.000045840   -0.000000000    0.000000000
      2        6          -0.000045840    0.000000000   -0.000000000
      3        1          -0.000044266   -0.000000000   -0.000000000
      4        1           0.000044266    0.000000000   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000045840 RMS     0.000026015

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000044266 RMS     0.000023669
 Search for a local minimum.
 Step number   4 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -2.93D-06 DEPred=-3.03D-06 R= 9.66D-01
 TightC=F SS=  1.41D+00  RLast= 3.90D-03 DXNew= 8.4853D-01 1.1691D-02
 Trust test= 9.66D-01 RLast= 3.90D-03 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.80016
           R2          -0.00612   0.40761
           R3          -0.00612   0.00885   0.40761
           A1          -0.00000  -0.00000  -0.00000   0.00764
           A2           0.00000   0.00000   0.00000   0.00000   0.00764
           A3          -0.00000  -0.00000  -0.00000  -0.00000   0.00000
           A4          -0.00000  -0.00000  -0.00000  -0.00000   0.00000
                          A3        A4
           A3           0.00764
           A4          -0.00000   0.00764
 ITU=  1  1  1  0
     Eigenvalues ---    0.00764   0.00764   0.00764   0.00764   0.39877
     Eigenvalues ---    0.41627   0.80035
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     4    3
 RFO step:  Lambda=-8.54147113D-09.
 Use linear search instead of GDIIS.
 RFO step:  Lambda= 0.00000000D+00 EMin= 7.63953438D-03
 Quartic linear search produced a step of -0.03820.
 Iteration  1 RMS(Cart)=  0.00005649 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000001
 ClnCor:  largest displacement from symmetrization is 4.85D-08 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.43787  -0.00000   0.00001  -0.00001  -0.00000   2.43787
    R2        2.00934   0.00004   0.00011   0.00000   0.00011   2.00944
    R3        2.00934   0.00004   0.00011   0.00000   0.00011   2.00944
    A1        3.14159   0.00000   0.00000  -0.00000   0.00000   3.14159
    A2        3.14159  -0.00000  -0.00000   0.00000  -0.00000   3.14159
    A3        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
    A4        3.14159   0.00000   0.00000  -0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000044     0.000450     YES
 RMS     Force            0.000024     0.000300     YES
 Maximum Displacement     0.000106     0.001800     YES
 RMS     Displacement     0.000056     0.001200     YES
 Predicted change in Energy=-4.705003D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.2901         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0633         -DE/DX =    0.0                 !
 ! R3    R(2,4)                  1.0633         -DE/DX =    0.0                 !
 ! A1    L(2,1,3,-2,-1)        180.0            -DE/DX =    0.0                 !
 ! A2    L(1,2,4,-2,-1)        180.0            -DE/DX =    0.0                 !
 ! A3    L(2,1,3,-3,-2)        180.0            -DE/DX =    0.0                 !
 ! A4    L(1,2,4,-3,-2)        180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.645031    0.000000    0.000000
      2          6           0        0.645031    0.000000    0.000000
      3          1           0       -1.708327    0.000000   -0.000000
      4          1           0        1.708327    0.000000    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  C    0.000000
     2  C    1.290063   0.000000
     3  H    1.063295   2.353358   0.000000
     4  H    2.353358   1.063295   3.416653   0.000000
 Stoichiometry    C2H2(1-,2)
 Framework group  D*H[C*(HC.CH)]
 Deg. of freedom     2
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.645031
      2          6           0        0.000000    0.000000   -0.645031
      3          1           0        0.000000    0.000000    1.708327
      4          1           0        0.000000    0.000000   -1.708327
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          31.8489263          31.8489263

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
       Virtual   (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
                 (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU) (PIU)
                 (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG)
                 (SGU) (SGG) (SGU)
 Beta  Orbitals:
       Occupied  (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
       Virtual   (PIG) (SGU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU)
                 (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG)
                 (PIG) (SGU) (SGG) (SGU)
 Unable to determine electronic state:  partially filled degenerate orbitals.
 Alpha  occ. eigenvalues --   -9.86390  -9.86275  -0.40621  -0.27424  -0.17621
 Alpha  occ. eigenvalues --    0.02587   0.04098   0.24986
 Alpha virt. eigenvalues --    0.32618   0.33674   0.39285   0.66281   0.76711
 Alpha virt. eigenvalues --    0.82743   0.83099   0.90990   0.92519   1.00828
 Alpha virt. eigenvalues --    1.10542   1.28871   1.40562   1.75326   1.78134
 Alpha virt. eigenvalues --    1.78488   1.89193   1.89404   2.21268   2.21515
 Alpha virt. eigenvalues --    2.68529   2.71707   2.72022   3.36477   4.38409
 Alpha virt. eigenvalues --    4.64952
  Beta  occ. eigenvalues --   -9.85768  -9.85647  -0.38887  -0.25604  -0.17214
  Beta  occ. eigenvalues --    0.04906   0.07646
  Beta virt. eigenvalues --    0.33804   0.34518   0.36550   0.39764   0.67600
  Beta virt. eigenvalues --    0.77166   0.83590   0.85674   0.93296   0.95505
  Beta virt. eigenvalues --    1.02239   1.11830   1.29311   1.41461   1.76227
  Beta virt. eigenvalues --    1.78969   1.81426   1.92310   1.92312   2.25119
  Beta virt. eigenvalues --    2.25130   2.69937   2.72623   2.75223   3.37657
  Beta virt. eigenvalues --    4.40032   4.66630
          Condensed to atoms (all electrons):
               1          2          3          4
     1  C    5.717954   0.475674   0.353715  -0.056752
     2  C    0.475674   5.717954  -0.056752   0.353715
     3  H    0.353715  -0.056752   0.709816   0.002630
     4  H   -0.056752   0.353715   0.002630   0.709816
          Atomic-Atomic Spin Densities.
               1          2          3          4
     1  C    0.988430  -0.440485   0.001542   0.001040
     2  C   -0.440485   0.988430   0.001040   0.001542
     3  H    0.001542   0.001040  -0.053150   0.000042
     4  H    0.001040   0.001542   0.000042  -0.053150
 Mulliken charges and spin densities:
               1          2
     1  C   -0.490591   0.550526
     2  C   -0.490591   0.550526
     3  H   -0.009409  -0.050526
     4  H   -0.009409  -0.050526
 Sum of Mulliken charges =  -1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.500000   0.500000
     2  C   -0.500000   0.500000
 Electronic spatial extent (au):  <R**2>=             74.3128
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0000    Y=             -0.0000    Z=             -0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -15.4693   YY=            -17.6859   ZZ=            -14.7817
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.5097   YY=             -1.7069   ZZ=              1.1973
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0000  YYY=             -0.0000  ZZZ=              0.0000  XYY=             -0.0000
  XXY=             -0.0000  XXZ=             -0.0000  XZZ=             -0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -17.1238 YYYY=            -21.3979 ZZZZ=            -70.5188 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -6.4203 XXZZ=            -15.8403 YYZZ=            -18.6111
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0000
 N-N= 2.359234282908D+01 E-N=-2.306190132718D+02  KE= 7.660042490625D+01
 Symmetry AG   KE= 3.732491734442D+01
 Symmetry B1G  KE= 1.455095756233D-34
 Symmetry B2G  KE= 5.315004621438D-32
 Symmetry B3G  KE= 1.186514935154D+00
 Symmetry AU   KE= 1.975799576375D-34
 Symmetry B1U  KE= 3.410663614464D+01
 Symmetry B2U  KE= 2.003303031089D+00
 Symmetry B3U  KE= 1.979053450949D+00
 Symmetry AG   SP=-6.337018780652D-15
 Symmetry B1G  SP= 2.243531568886D-35
 Symmetry B2G  SP= 2.255991885077D-35
 Symmetry B3G  SP= 1.000000000000D+00
 Symmetry AU   SP= 1.695612074593D-35
 Symmetry B1U  SP=-2.094619793205D-15
 Symmetry B2U  SP= 1.211754038137D-15
 Symmetry B3U  SP= 1.198783866486D-15
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.04178      46.96861      16.75957      15.66704
     2  C(13)              0.04178      46.96861      16.75957      15.66704
     3  H(1)              -0.01281     -57.24162     -20.42523     -19.09375
     4  H(1)              -0.01281     -57.24162     -20.42523     -19.09375
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.285200      0.538552     -0.253352
     2   Atom       -0.285200      0.538552     -0.253352
     3   Atom       -0.050246      0.009728      0.040518
     4   Atom       -0.050246      0.009728      0.040518
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000     -0.000000      0.000000
     2   Atom        0.000000     -0.000000      0.000000
     3   Atom        0.000000      0.000000      0.000000
     4   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    -0.2852   -38.271   -13.656   -12.766  1.0000  0.0000  0.0000
     1 C(13)  Bbb    -0.2534   -33.997   -12.131   -11.340  0.0000  0.0000  1.0000
              Bcc     0.5386    72.268    25.787    24.106  0.0000  1.0000  0.0000
 
              Baa    -0.2852   -38.271   -13.656   -12.766  1.0000  0.0000  0.0000
     2 C(13)  Bbb    -0.2534   -33.997   -12.131   -11.340  0.0000  0.0000  1.0000
              Bcc     0.5386    72.268    25.787    24.106  0.0000  1.0000  0.0000
 
              Baa    -0.0502   -26.809    -9.566    -8.943  1.0000 -0.0000 -0.0000
     3 H(1)   Bbb     0.0097     5.191     1.852     1.731  0.0000  1.0000 -0.0000
              Bcc     0.0405    21.618     7.714     7.211  0.0000  0.0000  1.0000
 
              Baa    -0.0502   -26.809    -9.566    -8.943  1.0000  0.0000  0.0000
     4 H(1)   Bbb     0.0097     5.191     1.852     1.731  0.0000  1.0000  0.0000
              Bcc     0.0405    21.618     7.714     7.211 -0.0000 -0.0000  1.0000
 

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

 1\1\GINC-NID00464\FOpt\UB3LYP\6-31G(d)\C2H2(1-,2)\VIRGANDH\14-Feb-2020
 \0\\#n B3LYP/6-31G(d) Opt\\ethyne\\-1,2\C,-0.6450314987,0.,0.\C,0.6450
 314987,0.,0.\H,-1.7083266138,0.,0.\H,1.7083266138,0.,0.\\Version=ES64L
 -G16RevA.03\HF=-77.174626\S2=0.752616\S2-1=0.\S2A=0.750005\RMSD=3.226e
 -09\RMSF=2.602e-05\Dipole=0.,0.,0.\Quadrupole=0.8901451,-1.2690715,0.3
 789264,0.,0.,0.\PG=D*H [C*(H1C1.C1H1)]\\@


 ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE,
 BUT QUEERER THAN WE CAN SUPPOSE ... 

                                   -- J. B. S. HALDANE
 Job cpu time:       0 days  0 hours  2 minutes 36.2 seconds.
 Elapsed time:       0 days  0 hours  0 minutes  7.2 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Fri Feb 14 01:47:01 2020.
