 Entering Gaussian System, Link 0=g16
 Initial command:
 /N/soft/cle6/gaussian/g16/g16/l1.exe "/N/dc2/scratch/virgandh/Gau-5170.inp" -scrdir="/N/dc2/scratch/virgandh/"
 Entering Link 1 = /N/soft/cle6/gaussian/g16/g16/l1.exe PID=      5198.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
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 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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 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;
 ---
 NH3
 ---
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 N                    -8.25183  -4.77322  -3.82207 
 H                    -7.20872  -4.78625  -3.80621 
 H                    -8.58985  -4.44278  -2.89199 
 H                    -8.58985  -5.74972  -3.96587 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.0433         estimate D2E/DX2                !
 ! R2    R(1,3)                  1.0433         estimate D2E/DX2                !
 ! R3    R(1,4)                  1.0433         estimate D2E/DX2                !
 ! A1    A(2,1,3)              108.3203         estimate D2E/DX2                !
 ! A2    A(2,1,4)              108.3205         estimate D2E/DX2                !
 ! A3    A(3,1,4)              108.3213         estimate D2E/DX2                !
 ! D1    D(2,1,4,3)            117.2862         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          7           0       -8.251830   -4.773220   -3.822070
      2          1           0       -7.208720   -4.786250   -3.806210
      3          1           0       -8.589850   -4.442780   -2.891990
      4          1           0       -8.589850   -5.749720   -3.965870
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.043312   0.000000
     3  H    1.043311   1.691535   0.000000
     4  H    1.043306   1.691534   1.691541   0.000000
 Stoichiometry    H3N(1+,2)
 Framework group  C1[X(H3N)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000001   -0.000002   -0.110117
      2          1           0        0.076089    0.973642    0.256936
      3          1           0       -0.881246   -0.420918    0.256939
      4          1           0        0.805153   -0.552711    0.256942
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         284.4238087         284.4213550         175.2545738
 Standard basis: 6-31G(d) (6D, 7F)
 There are    21 symmetry adapted cartesian basis functions of A   symmetry.
 There are    21 symmetry adapted basis functions of A   symmetry.
    21 basis functions,    40 primitive gaussians,    21 cartesian basis functions
     5 alpha electrons        4 beta electrons
       nuclear repulsion energy        11.5899273486 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    21 RedAO= T EigKep=  2.41D-02  NBF=    21
 NBsUse=    21 1.00D-06 EigRej= -1.00D+00 NBFU=    21
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Keep R1 and R2 ints in memory in canonical form, NReq=20737013.
 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) =  -56.1609955309     A.U. after   11 cycles
            NFock= 11  Conv=0.83D-08     -V/T= 2.0104
 <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

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -14.79438  -1.27229  -0.86015  -0.86014  -0.75024
 Alpha virt. eigenvalues --   -0.22685  -0.16029  -0.16028   0.29337   0.33717
 Alpha virt. eigenvalues --    0.33717   0.50882   0.52984   0.52984   0.75567
 Alpha virt. eigenvalues --    1.22524   1.22524   1.49634   1.93376   1.93376
 Alpha virt. eigenvalues --    3.21408
  Beta  occ. eigenvalues --  -14.77243  -1.22078  -0.84196  -0.84196
  Beta virt. eigenvalues --   -0.52074  -0.21582  -0.14867  -0.14867   0.34572
  Beta virt. eigenvalues --    0.34572   0.38068   0.52653   0.54408   0.54409
  Beta virt. eigenvalues --    0.78180   1.27583   1.27584   1.58190   1.96557
  Beta virt. eigenvalues --    1.96558   3.26094
          Condensed to atoms (all electrons):
               1          2          3          4
     1  N    6.575794   0.283575   0.283575   0.283575
     2  H    0.283575   0.266555  -0.012818  -0.012818
     3  H    0.283575  -0.012818   0.266554  -0.012818
     4  H    0.283575  -0.012818  -0.012818   0.266554
          Atomic-Atomic Spin Densities.
               1          2          3          4
     1  N    1.082949  -0.010359  -0.010359  -0.010359
     2  H   -0.010359  -0.011919   0.002494   0.002494
     3  H   -0.010359   0.002494  -0.011918   0.002493
     4  H   -0.010359   0.002494   0.002493  -0.011918
 Mulliken charges and spin densities:
               1          2
     1  N   -0.426519   1.051871
     2  H    0.475506  -0.017291
     3  H    0.475507  -0.017290
     4  H    0.475506  -0.017290
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  N    1.000000   1.000000
 Electronic spatial extent (au):  <R**2>=             20.5146
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0000    Y=              0.0000    Z=              1.2347  Tot=              1.2347
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.5023   YY=             -3.5024   ZZ=             -5.4858
   XY=             -0.0000   XZ=             -0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.6612   YY=              0.6611   ZZ=             -1.3223
   XY=             -0.0000   XZ=             -0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.3605  YYY=              1.5126  ZZZ=              0.7643  XYY=              0.3605
  XXY=             -1.5126  XXZ=              1.1383  XZZ=              0.0000  YZZ=             -0.0000
  YYZ=              1.1383  XYZ=             -0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -5.4623 YYYY=             -5.4623 ZZZZ=             -5.0350 XXXY=              0.0000
 XXXZ=             -0.1143 YYYX=             -0.0000 YYYZ=              0.4794 ZZZX=              0.0000
 ZZZY=             -0.0000 XXYY=             -1.8208 XXZZ=             -1.9187 YYZZ=             -1.9187
 XXYZ=             -0.4794 YYXZ=              0.1143 ZZXY=             -0.0000
 N-N= 1.158992734859D+01 E-N=-1.504124862633D+02  KE= 5.558122692235D+01
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  N(14)              0.45427     146.77659      52.37354      48.95940
     2  H(1)              -0.00505     -22.56903      -8.05319      -7.52822
     3  H(1)              -0.00505     -22.56806      -8.05284      -7.52789
     4  H(1)              -0.00505     -22.56779      -8.05275      -7.52780
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -1.021928     -1.021926      2.043854
     2   Atom       -0.086239      0.106666     -0.020427
     3   Atom        0.071577     -0.051150     -0.020426
     4   Atom        0.045304     -0.024879     -0.020426
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000     -0.000006      0.000011
     2   Atom        0.015168      0.003501      0.044797
     3   Atom        0.075945     -0.040546     -0.019366
     4   Atom       -0.091115      0.037046     -0.025431
 --------------------------------------------------------


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

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

              Baa    -1.0219   -39.413   -14.064   -13.147  0.9622 -0.2724  0.0000
     1 N(14)  Bbb    -1.0219   -39.413   -14.064   -13.147  0.2724  0.9622 -0.0000
              Bcc     2.0439    78.827    28.127    26.294 -0.0000  0.0000  1.0000
 
              Baa    -0.0874   -46.646   -16.644   -15.559  0.9970 -0.0779  0.0000
     2 H(1)   Bbb    -0.0346   -18.461    -6.587    -6.158 -0.0234 -0.2999  0.9537
              Bcc     0.1220    65.107    23.232    21.717  0.0743  0.9508  0.3008
 
              Baa    -0.0874   -46.646   -16.644   -15.559 -0.4310  0.9024 -0.0000
     3 H(1)   Bbb    -0.0346   -18.461    -6.587    -6.158  0.2714  0.1297  0.9537
              Bcc     0.1220    65.107    23.232    21.717  0.8606  0.4110 -0.3008
 
              Baa    -0.0874   -46.646   -16.644   -15.559  0.5659  0.8244 -0.0000
     4 H(1)   Bbb    -0.0346   -18.461    -6.587    -6.158 -0.2480  0.1703  0.9537
              Bcc     0.1220    65.107    23.232    21.717  0.7863 -0.5397  0.3008
 

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

 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.026585621   -0.047728174    0.058091188
      2        1          -0.004641287    0.016857884   -0.020516768
      3        1          -0.010971459    0.018431314   -0.016326154
      4        1          -0.010972875    0.012438976   -0.021248266
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.058091188 RMS     0.026675954

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.038017463 RMS     0.021669503
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.40818
           R2           0.00000   0.40818
           R3           0.00000   0.00000   0.40818
           A1           0.00000   0.00000   0.00000   0.16000
           A2           0.00000   0.00000   0.00000   0.00000   0.16000
           A3           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
                          A3        D1
           A3           0.16000
           D1           0.00000   0.00456
 ITU=  0
     Eigenvalues ---    0.05645   0.16000   0.16000   0.40818   0.40818
     Eigenvalues ---    0.40818
 RFO step:  Lambda=-3.05615402D-02 EMin= 5.64489086D-02
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.843
 Iteration  1 RMS(Cart)=  0.08865842 RMS(Int)=  0.05616998
 Iteration  2 RMS(Cart)=  0.02571496 RMS(Int)=  0.02743916
 Iteration  3 RMS(Cart)=  0.00180993 RMS(Int)=  0.02735416
 Iteration  4 RMS(Cart)=  0.00007260 RMS(Int)=  0.02735398
 Iteration  5 RMS(Cart)=  0.00000380 RMS(Int)=  0.02735398
 Iteration  6 RMS(Cart)=  0.00000020 RMS(Int)=  0.02735398
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.97157  -0.00516   0.00000  -0.00992  -0.00992   1.96165
    R2        1.97157  -0.00516   0.00000  -0.00992  -0.00992   1.96165
    R3        1.97156  -0.00516   0.00000  -0.00991  -0.00991   1.96165
    A1        1.89055   0.00506   0.00000   0.14132   0.09577   1.98632
    A2        1.89055   0.02946   0.00000   0.18490   0.14947   2.04002
    A3        1.89056   0.02946   0.00000   0.18490   0.14946   2.04003
    D1        2.04703   0.03802   0.00000   0.36845   0.39398   2.44101
         Item               Value     Threshold  Converged?
 Maximum Force            0.038017     0.000450     NO 
 RMS     Force            0.021670     0.000300     NO 
 Maximum Displacement     0.151482     0.001800     NO 
 RMS     Displacement     0.107368     0.001200     NO 
 Predicted change in Energy=-1.970193D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -8.217394   -4.848123   -3.741909
      2          1           0       -7.188365   -4.747391   -3.834229
      3          1           0       -8.608480   -4.394229   -2.894205
      4          1           0       -8.626011   -5.762227   -4.015796
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.038061   0.000000
     3  H    1.038060   1.739279   0.000000
     4  H    1.038060   1.769091   1.769093   0.000000
 Stoichiometry    H3N(1+,2)
 Framework group  C1[X(H3N)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.003615   -0.000000   -0.064214
      2          1           0       -0.521931    0.869658    0.148076
      3          1           0       -0.521990   -0.869622    0.148076
      4          1           0        1.018619   -0.000033    0.153349
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         308.4725947         295.7258164         162.0125506
 Standard basis: 6-31G(d) (6D, 7F)
 There are    21 symmetry adapted cartesian basis functions of A   symmetry.
 There are    21 symmetry adapted basis functions of A   symmetry.
    21 basis functions,    40 primitive gaussians,    21 cartesian basis functions
     5 alpha electrons        4 beta electrons
       nuclear repulsion energy        11.6077742479 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    21 RedAO= T EigKep=  2.54D-02  NBF=    21
 NBsUse=    21 1.00D-06 EigRej= -1.00D+00 NBFU=    21
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-5198.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.955097    0.001279    0.004128   -0.296261 Ang=  34.47 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 and R2 ints in memory in canonical form, NReq=20737013.
 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) =  -56.1776222700     A.U. after   12 cycles
            NFock= 12  Conv=0.58D-08     -V/T= 2.0105
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.014740576   -0.018692228    0.029289977
      2        1          -0.006335195    0.004663573   -0.010686854
      3        1          -0.005774309    0.004523978   -0.011058005
      4        1          -0.002631072    0.009504677   -0.007545117
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.029289977 RMS     0.012685155

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.019585750 RMS     0.008607479
 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= -1.66D-02 DEPred=-1.97D-02 R= 8.44D-01
 TightC=F SS=  1.41D+00  RLast= 4.58D-01 DXNew= 5.0454D-01 1.3727D+00
 Trust test= 8.44D-01 RLast= 4.58D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.40644
           R2          -0.00173   0.40645
           R3          -0.00174  -0.00174   0.40645
           A1           0.00654   0.00654   0.00659   0.13532
           A2           0.00978   0.00978   0.01056  -0.03607   0.14041
           A3           0.00978   0.00978   0.01056  -0.03607  -0.01959
           D1           0.00041   0.00041   0.00100  -0.00087   0.02614
                          A3        D1
           A3           0.14041
           D1           0.02614   0.02720
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.04682   0.16000   0.18311   0.40361   0.40818
     Eigenvalues ---    0.40819
 RFO step:  Lambda=-2.76170692D-03 EMin= 4.68171581D-02
 Quartic linear search produced a step of  0.92428.
 Iteration  1 RMS(Cart)=  0.05459048 RMS(Int)=  0.10935897
 Iteration  2 RMS(Cart)=  0.04426491 RMS(Int)=  0.05016402
 Iteration  3 RMS(Cart)=  0.00434986 RMS(Int)=  0.04967308
 Iteration  4 RMS(Cart)=  0.00022169 RMS(Int)=  0.04967141
 Iteration  5 RMS(Cart)=  0.00001556 RMS(Int)=  0.04967140
 Iteration  6 RMS(Cart)=  0.00000110 RMS(Int)=  0.04967140
 Iteration  7 RMS(Cart)=  0.00000008 RMS(Int)=  0.04967140
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.96165  -0.00488  -0.00917  -0.01256  -0.02173   1.93992
    R2        1.96165  -0.00488  -0.00917  -0.01256  -0.02173   1.93992
    R3        1.96165  -0.00534  -0.00916  -0.01485  -0.02402   1.93763
    A1        1.98632   0.00342   0.08852   0.11502   0.12707   2.11338
    A2        2.04002   0.00486   0.13815  -0.02649   0.03665   2.07667
    A3        2.04003   0.00486   0.13815  -0.02649   0.03665   2.07667
    D1        2.44101   0.01959   0.36415   0.13168   0.50885   2.94987
         Item               Value     Threshold  Converged?
 Maximum Force            0.019586     0.000450     NO 
 RMS     Force            0.008607     0.000300     NO 
 Maximum Displacement     0.171996     0.001800     NO 
 RMS     Displacement     0.100762     0.001200     NO 
 Predicted change in Energy=-5.558557D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -8.172036   -4.907998   -3.650893
      2          1           0       -7.186344   -4.735919   -3.880302
      3          1           0       -8.646013   -4.372921   -2.914097
      4          1           0       -8.635856   -5.735132   -4.040847
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.026561   0.000000
     3  H    1.026562   1.787723   0.000000
     4  H    1.025351   1.767848   1.767848   0.000000
 Stoichiometry    H3N(1+,2)
 Framework group  C1[X(H3N)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.002082   -0.017334
      2          1           0        0.893860    0.503552    0.040721
      3          1           0       -0.893863    0.503548    0.040721
      4          1           0        0.000002   -1.021671    0.039893
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         321.6061153         312.1970886         159.2446590
 Standard basis: 6-31G(d) (6D, 7F)
 There are    21 symmetry adapted cartesian basis functions of A   symmetry.
 There are    21 symmetry adapted basis functions of A   symmetry.
    21 basis functions,    40 primitive gaussians,    21 cartesian basis functions
     5 alpha electrons        4 beta electrons
       nuclear repulsion energy        11.7241230469 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    21 RedAO= T EigKep=  2.56D-02  NBF=    21
 NBsUse=    21 1.00D-06 EigRej= -1.00D+00 NBFU=    21
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-5198.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.707115   -0.002397   -0.002396    0.707090 Ang= -90.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 and R2 ints in memory in canonical form, NReq=20737013.
 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) =  -56.1838717141     A.U. after   12 cycles
            NFock= 12  Conv=0.47D-08     -V/T= 2.0098
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7536,   after     0.7500
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.001494610   -0.006250871    0.004606976
      2        1           0.001402413    0.003535612   -0.001174902
      3        1          -0.000331899    0.003966788   -0.000027028
      4        1          -0.002565123   -0.001251529   -0.003405046
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006250871 RMS     0.003081747

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004581094 RMS     0.002828054
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -6.25D-03 DEPred=-5.56D-03 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 5.28D-01 DXNew= 8.4853D-01 1.5854D+00
 Trust test= 1.12D+00 RLast= 5.28D-01 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.40750
           R2          -0.00067   0.40750
           R3           0.00029   0.00029   0.40976
           A1           0.01046   0.01046   0.01006   0.12251
           A2           0.01526   0.01526   0.01609  -0.04940   0.12742
           A3           0.01526   0.01526   0.01609  -0.04939  -0.03258
           D1          -0.00133  -0.00133  -0.00278  -0.01014   0.01366
                          A3        D1
           A3           0.12743
           D1           0.01366   0.02981
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.02906   0.16000   0.18180   0.40689   0.40818
     Eigenvalues ---    0.40997
 RFO step:  Lambda=-2.78218682D-04 EMin= 2.90583022D-02
 Quartic linear search produced a step of  0.27010.
 Iteration  1 RMS(Cart)=  0.03231722 RMS(Int)=  0.00962065
 Iteration  2 RMS(Cart)=  0.00160503 RMS(Int)=  0.00947257
 Iteration  3 RMS(Cart)=  0.00000408 RMS(Int)=  0.00947257
 Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.00947257
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.93992   0.00220  -0.00587   0.00973   0.00386   1.94378
    R2        1.93992   0.00220  -0.00587   0.00973   0.00386   1.94378
    R3        1.93763   0.00346  -0.00649   0.01392   0.00743   1.94506
    A1        2.11338  -0.00267   0.03432  -0.01340   0.00645   2.11983
    A2        2.07667   0.00176   0.00990   0.00944   0.00488   2.08155
    A3        2.07667   0.00176   0.00990   0.00944   0.00488   2.08155
    D1        2.94987   0.00458   0.13744   0.03010   0.16785   3.11772
         Item               Value     Threshold  Converged?
 Maximum Force            0.004581     0.000450     NO 
 RMS     Force            0.002828     0.000300     NO 
 Maximum Displacement     0.052737     0.001800     NO 
 RMS     Displacement     0.031741     0.001200     NO 
 Predicted change in Energy=-3.631316D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -8.159087   -4.930209   -3.622986
      2          1           0       -7.186826   -4.727363   -3.890543
      3          1           0       -8.652054   -4.362983   -2.920658
      4          1           0       -8.642284   -5.731416   -4.051953
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.028604   0.000000
     3  H    1.028603   1.794531   0.000000
     4  H    1.029284   1.775537   1.775537   0.000000
 Stoichiometry    H3N(1+,2)
 Framework group  C1[X(H3N)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.002350   -0.002159
      2          1           0        0.897270    0.505222    0.005076
      3          1           0       -0.897261    0.505236    0.005076
      4          1           0       -0.000008   -1.026909    0.004960
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         320.3686559         311.4050530         157.9243412
 Standard basis: 6-31G(d) (6D, 7F)
 There are    21 symmetry adapted cartesian basis functions of A   symmetry.
 There are    21 symmetry adapted basis functions of A   symmetry.
    21 basis functions,    40 primitive gaussians,    21 cartesian basis functions
     5 alpha electrons        4 beta electrons
       nuclear repulsion energy        11.6922772693 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    21 RedAO= T EigKep=  2.58D-02  NBF=    21
 NBsUse=    21 1.00D-06 EigRej= -1.00D+00 NBFU=    21
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-5198.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000   -0.000038   -0.000000    0.000005 Ang=  -0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 and R2 ints in memory in canonical form, NReq=20737013.
 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) =  -56.1843192519     A.U. after   10 cycles
            NFock= 10  Conv=0.62D-08     -V/T= 2.0101
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7536,   after     0.7500
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7          -0.001511206   -0.003588989   -0.000934630
      2        1           0.000271340    0.001861382    0.000974592
      3        1           0.001386910    0.001584001    0.000236194
      4        1          -0.000147044    0.000143606   -0.000276156
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003588989 RMS     0.001447215

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002672471 RMS     0.001272493
 Search for a local minimum.
 Step number   4 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 DE= -4.48D-04 DEPred=-3.63D-04 R= 1.23D+00
 TightC=F SS=  1.41D+00  RLast= 1.68D-01 DXNew= 1.4270D+00 5.0511D-01
 Trust test= 1.23D+00 RLast= 1.68D-01 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.40944
           R2           0.00126   0.40944
           R3           0.00405   0.00404   0.41700
           A1           0.01263   0.01263   0.01395   0.12080
           A2           0.01165   0.01165   0.00969  -0.04570   0.11969
           A3           0.01165   0.01165   0.00969  -0.04570  -0.04031
           D1           0.00013   0.00013   0.00046  -0.00316   0.00096
                          A3        D1
           A3           0.11970
           D1           0.00096   0.02402
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.02392   0.16000   0.16796   0.40732   0.40818
     Eigenvalues ---    0.42043
 RFO step:  Lambda=-6.25857283D-05 EMin= 2.39242193D-02
 Quartic linear search produced a step of  0.13431.
 Iteration  1 RMS(Cart)=  0.00744835 RMS(Int)=  0.00042203
 Iteration  2 RMS(Cart)=  0.00006705 RMS(Int)=  0.00041577
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00041577
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.94378   0.00037   0.00052   0.00035   0.00087   1.94465
    R2        1.94378   0.00037   0.00052   0.00035   0.00087   1.94465
    R3        1.94506   0.00007   0.00100  -0.00076   0.00024   1.94530
    A1        2.11983  -0.00267   0.00087  -0.01573  -0.01550   2.10433
    A2        2.08155   0.00134   0.00065   0.00785   0.00787   2.08942
    A3        2.08155   0.00134   0.00065   0.00785   0.00787   2.08942
    D1        3.11772   0.00056   0.02254  -0.00110   0.02144   3.13916
         Item               Value     Threshold  Converged?
 Maximum Force            0.002672     0.000450     NO 
 RMS     Force            0.001272     0.000300     NO 
 Maximum Displacement     0.010719     0.001800     NO 
 RMS     Displacement     0.007471     0.001200     NO 
 Predicted change in Energy=-3.735817D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -8.159157   -4.935881   -3.620960
      2          1           0       -7.188524   -4.722853   -3.888280
      3          1           0       -8.647995   -4.359904   -2.922206
      4          1           0       -8.644574   -5.733332   -4.054694
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.029063   0.000000
     3  H    1.029063   1.787481   0.000000
     4  H    1.029409   1.780125   1.780125   0.000000
 Stoichiometry    H3N(1+,2)
 Framework group  C1[X(H3N)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000922   -0.000218
      2          1           0        0.893743    0.511012    0.000511
      3          1           0       -0.893738    0.511022    0.000511
      4          1           0       -0.000006   -1.028487    0.000506
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         317.3618915         313.8910042         157.8085827
 Standard basis: 6-31G(d) (6D, 7F)
 There are    21 symmetry adapted cartesian basis functions of A   symmetry.
 There are    21 symmetry adapted basis functions of A   symmetry.
    21 basis functions,    40 primitive gaussians,    21 cartesian basis functions
     5 alpha electrons        4 beta electrons
       nuclear repulsion energy        11.6882519884 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    21 RedAO= T EigKep=  2.58D-02  NBF=    21
 NBsUse=    21 1.00D-06 EigRej= -1.00D+00 NBFU=    21
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-5198.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000025   -0.000000   -0.000001 Ang=   0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 Keep R1 and R2 ints in memory in canonical form, NReq=20737013.
 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) =  -56.1843696117     A.U. after    8 cycles
            NFock=  8  Conv=0.14D-08     -V/T= 2.0101
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7536,   after     0.7500
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7          -0.000713062   -0.001282897   -0.000595243
      2        1           0.000028224    0.000650279    0.000477890
      3        1           0.000627992    0.000501135    0.000080890
      4        1           0.000056846    0.000131483    0.000036464
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001282897 RMS     0.000565283

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001044915 RMS     0.000487630
 Search for a local minimum.
 Step number   5 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    3    4    5
 DE= -5.04D-05 DEPred=-3.74D-05 R= 1.35D+00
 TightC=F SS=  1.41D+00  RLast= 2.87D-02 DXNew= 1.4270D+00 8.6190D-02
 Trust test= 1.35D+00 RLast= 2.87D-02 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.41047
           R2           0.00229   0.41047
           R3           0.00609   0.00609   0.41963
           A1           0.01451   0.01451   0.01008   0.08358
           A2           0.01048   0.01048   0.01160  -0.02528   0.10851
           A3           0.01048   0.01048   0.01160  -0.02528  -0.05149
           D1           0.00155   0.00155   0.00372   0.00178  -0.00194
                          A3        D1
           A3           0.10851
           D1          -0.00194   0.02587
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.02571   0.10847   0.16000   0.40700   0.40818
     Eigenvalues ---    0.42552
 RFO step:  Lambda=-2.20467701D-06 EMin= 2.57050797D-02
 Quartic linear search produced a step of  0.52056.
 Iteration  1 RMS(Cart)=  0.00397419 RMS(Int)=  0.00002895
 Iteration  2 RMS(Cart)=  0.00001347 RMS(Int)=  0.00002471
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002471
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.94465   0.00004   0.00045  -0.00028   0.00017   1.94482
    R2        1.94465   0.00004   0.00045  -0.00028   0.00017   1.94482
    R3        1.94530  -0.00014   0.00012  -0.00054  -0.00042   1.94488
    A1        2.10433  -0.00104  -0.00807  -0.00165  -0.00975   2.09458
    A2        2.08942   0.00052   0.00410   0.00082   0.00488   2.09430
    A3        2.08942   0.00052   0.00410   0.00082   0.00488   2.09430
    D1        3.13916   0.00006   0.01116  -0.00745   0.00371  -3.14031
         Item               Value     Threshold  Converged?
 Maximum Force            0.001045     0.000450     NO 
 RMS     Force            0.000488     0.000300     NO 
 Maximum Displacement     0.005469     0.001800     NO 
 RMS     Displacement     0.003979     0.001200     NO 
 Predicted change in Energy=-7.762682D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -8.159944   -4.938125   -3.621307
      2          1           0       -7.189579   -4.720535   -3.886270
      3          1           0       -8.645101   -4.358569   -2.922810
      4          1           0       -8.645625   -5.734741   -4.055753
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.029155   0.000000
     3  H    1.029155   1.782644   0.000000
     4  H    1.029187   1.782529   1.782529   0.000000
 Stoichiometry    H3N(1+,2)
 Framework group  C1[X(H3N)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000020    0.000114
      2          1           0        0.891318    0.514520   -0.000266
      3          1           0       -0.891325    0.514509   -0.000266
      4          1           0        0.000007   -1.029167   -0.000266
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         315.6513417         315.5969579         157.8121091
 Standard basis: 6-31G(d) (6D, 7F)
 There are    21 symmetry adapted cartesian basis functions of A   symmetry.
 There are    21 symmetry adapted basis functions of A   symmetry.
    21 basis functions,    40 primitive gaussians,    21 cartesian basis functions
     5 alpha electrons        4 beta electrons
       nuclear repulsion energy        11.6883843719 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    21 RedAO= T EigKep=  2.58D-02  NBF=    21
 NBsUse=    21 1.00D-06 EigRej= -1.00D+00 NBFU=    21
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-5198.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000001   -0.000000   -0.000006 Ang=   0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 Keep R1 and R2 ints in memory in canonical form, NReq=20737013.
 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) =  -56.1843774968     A.U. after    7 cycles
            NFock=  7  Conv=0.61D-08     -V/T= 2.0101
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7536,   after     0.7500
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7          -0.000040618   -0.000007881   -0.000058405
      2        1          -0.000000400   -0.000000164    0.000023533
      3        1           0.000020848   -0.000005448    0.000009469
      4        1           0.000020170    0.000013494    0.000025403
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000058405 RMS     0.000024942

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000030686 RMS     0.000018556
 Search for a local minimum.
 Step number   6 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6
 DE= -7.89D-06 DEPred=-7.76D-06 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 1.25D-02 DXNew= 1.4270D+00 3.7562D-02
 Trust test= 1.02D+00 RLast= 1.25D-02 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.40958
           R2           0.00141   0.40959
           R3           0.00448   0.00448   0.41631
           A1           0.01370   0.01370   0.00731   0.08072
           A2           0.01099   0.01099   0.01306  -0.02449   0.10849
           A3           0.01099   0.01098   0.01306  -0.02449  -0.05151
           D1           0.00007   0.00007   0.00097  -0.00031  -0.00062
                          A3        D1
           A3           0.10849
           D1          -0.00062   0.02362
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.02362   0.10535   0.16000   0.40687   0.40818
     Eigenvalues ---    0.42054
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     6    5
 RFO step:  Lambda=-4.26436662D-08.
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-4.04400529D-08 EMin= 2.36174543D-02
 Quartic linear search produced a step of  0.01200.
 Iteration  1 RMS(Cart)=  0.00023408 RMS(Int)=  0.00000018
 Iteration  2 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000016
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.94482  -0.00001   0.00000  -0.00002  -0.00001   1.94481
    R2        1.94482  -0.00001   0.00000  -0.00002  -0.00001   1.94481
    R3        1.94488  -0.00003  -0.00001  -0.00007  -0.00007   1.94481
    A1        2.09458  -0.00002  -0.00012  -0.00006  -0.00018   2.09440
    A2        2.09430   0.00001   0.00006   0.00003   0.00009   2.09439
    A3        2.09430   0.00001   0.00006   0.00003   0.00009   2.09439
    D1       -3.14031  -0.00003   0.00004  -0.00126  -0.00121  -3.14153
         Item               Value     Threshold  Converged?
 Maximum Force            0.000031     0.000450     YES
 RMS     Force            0.000019     0.000300     YES
 Maximum Displacement     0.000411     0.001800     YES
 RMS     Displacement     0.000234     0.001200     YES
 Predicted change in Energy=-2.132154D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.0292         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0292         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0292         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              120.0106         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              119.9947         -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              119.9947         -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)           -179.9268         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -8.159944   -4.938125   -3.621307
      2          1           0       -7.189579   -4.720535   -3.886270
      3          1           0       -8.645101   -4.358569   -2.922810
      4          1           0       -8.645625   -5.734741   -4.055753
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.029155   0.000000
     3  H    1.029155   1.782644   0.000000
     4  H    1.029187   1.782529   1.782529   0.000000
 Stoichiometry    H3N(1+,2)
 Framework group  C1[X(H3N)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000020    0.000114
      2          1           0        0.891318    0.514520   -0.000266
      3          1           0       -0.891325    0.514509   -0.000266
      4          1           0        0.000007   -1.029167   -0.000266
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         315.6513417         315.5969579         157.8121091

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -14.78317  -1.26694  -0.87745  -0.87741  -0.71370
 Alpha virt. eigenvalues --   -0.23103  -0.14102  -0.14100   0.29315   0.36809
 Alpha virt. eigenvalues --    0.36817   0.39917   0.54892   0.54895   0.71432
 Alpha virt. eigenvalues --    1.23450   1.23452   1.67981   1.89744   1.89753
 Alpha virt. eigenvalues --    3.23712
  Beta  occ. eigenvalues --  -14.76137  -1.20914  -0.86142  -0.86138
  Beta virt. eigenvalues --   -0.48716  -0.21690  -0.13508  -0.13505   0.37281
  Beta virt. eigenvalues --    0.37289   0.38070   0.42177   0.55776   0.55779
  Beta virt. eigenvalues --    0.74293   1.30693   1.30695   1.76550   1.90904
  Beta virt. eigenvalues --    1.90913   3.28190
          Condensed to atoms (all electrons):
               1          2          3          4
     1  N    6.589632   0.288687   0.288687   0.288682
     2  H    0.288687   0.244565  -0.009240  -0.009245
     3  H    0.288687  -0.009240   0.244565  -0.009245
     4  H    0.288682  -0.009245  -0.009245   0.244585
          Atomic-Atomic Spin Densities.
               1          2          3          4
     1  N    1.146554  -0.013936  -0.013936  -0.013935
     2  H   -0.013936  -0.022902   0.000961   0.000961
     3  H   -0.013936   0.000961  -0.022902   0.000961
     4  H   -0.013935   0.000961   0.000961  -0.022903
 Mulliken charges and spin densities:
               1          2
     1  N   -0.455689   1.104747
     2  H    0.485233  -0.034916
     3  H    0.485233  -0.034916
     4  H    0.485223  -0.034916
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  N    1.000000   1.000000
 Electronic spatial extent (au):  <R**2>=             20.2900
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=             -0.0002    Z=             -0.0014  Tot=              0.0014
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -2.9612   YY=             -2.9620   ZZ=             -6.1051
   XY=             -0.0000   XZ=             -0.0000   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              1.0482   YY=              1.0474   ZZ=             -2.0957
   XY=             -0.0000   XZ=             -0.0000   YZ=             -0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0000  YYY=             -1.9176  ZZZ=             -0.0008  XYY=              0.0000
  XXY=              1.9172  XXZ=             -0.0013  XZZ=             -0.0000  YZZ=             -0.0000
  YYZ=             -0.0013  XYZ=             -0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -4.6690 YYYY=             -4.6697 ZZZZ=             -4.5200 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=             -0.0000 YYYZ=              0.0006 ZZZX=             -0.0000
 ZZZY=             -0.0000 XXYY=             -1.5567 XXZZ=             -2.0942 YYZZ=             -2.0942
 XXYZ=             -0.0006 YYXZ=             -0.0000 ZZXY=             -0.0000
 N-N= 1.168838437191D+01 E-N=-1.506915744884D+02  KE= 5.562336372627D+01
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  N(14)              0.16250      52.50324      18.73446      17.51320
     2  H(1)              -0.01701     -76.03526     -27.13127     -25.36263
     3  H(1)              -0.01701     -76.03526     -27.13127     -25.36263
     4  H(1)              -0.01701     -76.03569     -27.13143     -25.36278
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -1.150805     -1.150786      2.301592
     2   Atom        0.073659     -0.042925     -0.030735
     3   Atom        0.073662     -0.042927     -0.030735
     4   Atom       -0.101174      0.131910     -0.030736
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000     -0.000000      0.000000
     2   Atom        0.100924     -0.000044     -0.000025
     3   Atom       -0.100922      0.000044     -0.000025
     4   Atom       -0.000002     -0.000000      0.000051
 --------------------------------------------------------


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

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

              Baa    -1.1508   -44.384   -15.837   -14.805  1.0000 -0.0000  0.0000
     1 N(14)  Bbb    -1.1508   -44.383   -15.837   -14.805  0.0000  1.0000 -0.0000
              Bcc     2.3016    88.767    31.674    29.610 -0.0000  0.0000  1.0000
 
              Baa    -0.1012   -53.985   -19.263   -18.008 -0.4999  0.8661 -0.0000
     2 H(1)   Bbb    -0.0307   -16.399    -5.851    -5.470  0.0003  0.0002  1.0000
              Bcc     0.1319    70.384    25.115    23.478  0.8661  0.4999 -0.0003
 
              Baa    -0.1012   -53.985   -19.263   -18.008  0.4999  0.8661 -0.0000
     3 H(1)   Bbb    -0.0307   -16.399    -5.851    -5.470 -0.0003  0.0002  1.0000
              Bcc     0.1319    70.384    25.115    23.478  0.8661 -0.4999  0.0003
 
              Baa    -0.1012   -53.982   -19.262   -18.006  1.0000  0.0000  0.0000
     4 H(1)   Bbb    -0.0307   -16.399    -5.852    -5.470  0.0000 -0.0003  1.0000
              Bcc     0.1319    70.381    25.114    23.477 -0.0000  1.0000  0.0003
 

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

 1\1\GINC-NID00490\FOpt\UB3LYP\6-31G(d)\H3N1(1+,2)\VIRGANDH\13-Feb-2020
 \0\\#n B3LYP/6-31G(d) Opt\\NH3\\1,2\N,-8.1599444215,-4.9381248958,-3.6
 21306875\H,-7.1895790436,-4.7205352925,-3.8862700007\H,-8.645101065,-4
 .3585691319,-2.9228100559\H,-8.6456254686,-5.7347406802,-4.0557530692\
 \Version=ES64L-G16RevA.03\State=2-A\HF=-56.1843775\S2=0.753634\S2-1=0.
 \S2A=0.750008\RMSD=6.125e-09\RMSF=2.494e-05\Dipole=-0.0002161,0.000258
 2,-0.0004235\Quadrupole=0.5203354,-0.0608888,-0.4594466,0.4660733,-0.5
 663964,1.0197798\PG=C01 [X(H3N1)]\\@


 GARLIC THEN HAVE POWER TO SAVE FROM DEATH
 BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH,
 AND SCORN NOT GARLIC LIKE SOME THAT THINK
 IT ONLY MAKETH MEN WINK AND DRINK AND STINK.
   --  SIR JOHN HARRINGTON,
       "THE ENGLISHMAN'S DOCTOR", 1609
 Job cpu time:       0 days  0 hours  7 minutes 55.2 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 23.9 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Thu Feb 13 17:29:48 2020.
