Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09
 Initial command:
 /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124607/Gau-2182.inp" -scrdir="/scratch/webmo-13362/124607/"
 Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID=      2183.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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 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
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  EM64L-G09RevD.01 24-Apr-2013
                25-May-2017 
 ******************************************
 %NProcShared=12
 Will use up to   12 processors via shared memory.
 -------------------------------------------------
 #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
 -------------------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3;
 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;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-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;
 -------
 NO2(+1)
 -------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 1
 N
 O                    1    B1
 O                    1    B2       2    A1
       Variables:
  B1                    1.258                    
  B2                    1.258                    
  A1                  180.                       
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.258          estimate D2E/DX2                !
 ! R2    R(1,3)                  1.258          estimate D2E/DX2                !
 ! A1    L(2,1,3,-1,-1)        180.0            estimate D2E/DX2                !
 ! A2    L(2,1,3,-2,-2)        180.0            estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 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        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.258000
      3          8           0        0.000000    0.000000   -1.258000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.258000   0.000000
     3  O    1.258000   2.516000   0.000000
 Stoichiometry    NO2(1+)
 Framework group  D*H[O(N),C*(O.O)]
 Deg. of freedom     1
 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          7           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.258000
      3          8           0        0.000000    0.000000   -1.258000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000      9.9826074      9.9826074
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    22 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     8 symmetry adapted basis functions of B2G symmetry.
 There are     8 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    17 symmetry adapted basis functions of B1U symmetry.
 There are    10 symmetry adapted basis functions of B2U symmetry.
 There are    10 symmetry adapted basis functions of B3U symmetry.
    81 basis functions,   126 primitive gaussians,    87 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        60.5735437496 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    81 RedAO= T EigKep=  1.34D-03  NBF=    22     4     8     8     2    17    10    10
 NBsUse=    81 1.00D-06 EigRej= -1.00D+00 NBFU=    22     4     8     8     2    17    10    10
 ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor= 1009 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor= 1009 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.
 Initial guess orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU)
                 (PIU) (PIU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (SGU)
                 (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU)
                 (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG)
                 (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) (SGU)
 The electronic state of the initial guess is 1-SGG.
 Keep R1 ints in memory in symmetry-blocked form, NReq=6478771.
 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(RM062X) =  -204.619935261     A.U. after   13 cycles
            NFock= 13  Conv=0.14D-08     -V/T= 2.0079

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU)
                 (PIU) (PIU) (DLTG) (DLTG) (SGG) (SGG) (SGU) (PIG)
                 (PIG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
                 (SGG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG)
                 (PIG) (PIG) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -20.18156 -20.18152 -15.45389  -1.73325  -1.62561
 Alpha  occ. eigenvalues --   -1.14639  -1.01535  -0.99333  -0.99333  -0.81317
 Alpha  occ. eigenvalues --   -0.81317
 Alpha virt. eigenvalues --   -0.43316  -0.43316  -0.33150  -0.15071  -0.10422
 Alpha virt. eigenvalues --   -0.10422  -0.10236  -0.02651  -0.00345  -0.00345
 Alpha virt. eigenvalues --    0.03224   0.08822   0.08822   0.12962   0.18404
 Alpha virt. eigenvalues --    0.19344   0.44982   0.44982   0.55149   0.55153
 Alpha virt. eigenvalues --    0.66673   0.69756   0.69917   0.71448   0.71448
 Alpha virt. eigenvalues --    0.77723   0.77723   0.85748   0.85748   0.88005
 Alpha virt. eigenvalues --    1.12823   1.12828   1.13766   1.32524   1.32532
 Alpha virt. eigenvalues --    1.46121   1.49007   1.49007   2.01732   2.08928
 Alpha virt. eigenvalues --    2.15295   2.15295   2.40958   3.34908   3.34908
 Alpha virt. eigenvalues --    3.92978   4.21269   4.21285   4.43567   4.43567
 Alpha virt. eigenvalues --    4.60132   4.64692   4.64692   4.67840   4.67840
 Alpha virt. eigenvalues --    5.52648   5.55133   6.24025   6.24027   6.30036
 Alpha virt. eigenvalues --    6.30036   6.44957   6.44957   6.54945   6.54945
 Alpha virt. eigenvalues --    6.72698   6.79767  35.01086  49.55649  49.58907
          Condensed to atoms (all electrons):
               1          2          3
     1  N    5.677894   0.449161   0.449161
     2  O    0.449161   7.294972  -0.032241
     3  O    0.449161  -0.032241   7.294972
 Mulliken charges:
               1
     1  N    0.423783
     2  O    0.288108
     3  O    0.288108
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.423783
     2  O    0.288108
     3  O    0.288108
 Electronic spatial extent (au):  <R**2>=            117.1424
 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=            -13.3631   YY=            -13.3631   ZZ=             -9.2124
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.3836   YY=             -1.3836   ZZ=              2.7671
   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=             -8.8950 YYYY=             -8.8950 ZZZZ=            -80.6999 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.9650 XXZZ=            -17.4057 YYZZ=            -17.4057
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 6.057354374957D+01 E-N=-5.941923398993D+02  KE= 2.030107362809D+02
 Symmetry AG   KE= 1.145831829523D+02
 Symmetry B1G  KE= 1.678003011986D-33
 Symmetry B2G  KE= 5.186182449373D+00
 Symmetry B3G  KE= 5.186182449373D+00
 Symmetry AU   KE= 2.804867846032D-34
 Symmetry B1U  KE= 6.985491274759D+01
 Symmetry B2U  KE= 4.100137841111D+00
 Symmetry B3U  KE= 4.100137841111D+00
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000   -0.224936830
      3        8           0.000000000    0.000000000    0.224936830
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.224936830 RMS     0.106036238

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.224936830 RMS     0.159054358
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           0.80350
           R2           0.00000   0.80350
           A1           0.00000   0.00000   0.03173
           A2           0.00000   0.00000   0.00000   0.03173
 ITU=  0
     Eigenvalues ---    0.03173   0.03173   0.80350   0.80350
 RFO step:  Lambda=-1.10691841D-01 EMin= 3.17319266D-02
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.862
 Iteration  1 RMS(Cart)=  0.14142136 RMS(Int)=  0.00857864
 Iteration  2 RMS(Cart)=  0.00857864 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000001
 ClnCor:  largest displacement from symmetrization is 1.16D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.37728  -0.22494   0.00000  -0.21213  -0.21213   2.16514
    R2        2.37728  -0.22494   0.00000  -0.21213  -0.21213   2.16514
    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
         Item               Value     Threshold  Converged?
 Maximum Force            0.224937     0.000450     NO 
 RMS     Force            0.159054     0.000300     NO 
 Maximum Displacement     0.212132     0.001800     NO 
 RMS     Displacement     0.150000     0.001200     NO 
 Predicted change in Energy=-5.927529D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.145745
      3          8           0        0.000000    0.000000   -1.145745
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.145745   0.000000
     3  O    1.145745   2.291489   0.000000
 Stoichiometry    NO2(1+)
 Framework group  D*H[O(N),C*(O.O)]
 Deg. of freedom     1
 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          7           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.145745
      3          8           0        0.000000    0.000000   -1.145745
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     12.0345447     12.0345447
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    22 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     8 symmetry adapted basis functions of B2G symmetry.
 There are     8 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    17 symmetry adapted basis functions of B1U symmetry.
 There are    10 symmetry adapted basis functions of B2U symmetry.
 There are    10 symmetry adapted basis functions of B3U symmetry.
    81 basis functions,   126 primitive gaussians,    87 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        66.5082956101 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    81 RedAO= T EigKep=  7.88D-04  NBF=    22     4     8     8     2    17    10    10
 NBsUse=    81 1.00D-06 EigRej= -1.00D+00 NBFU=    22     4     8     8     2    17    10    10
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/124607/Gau-2183.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:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG)
                 (SGG) (SGG) (DLTG) (SGG) (DLTG) (SGG) (SGG) (SGG)
                 (SGG) (SGG) (DLTG) (DLTG) (DLTG) (DLTG) (PIG)
                 (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                 (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (DLTU) (SGU)
                 (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (DLTU)
                 (SGU) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU)
                 (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                 (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
 ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor= 1009 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor= 1009 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 ints in memory in symmetry-blocked form, NReq=6478771.
 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(RM062X) =  -204.690789322     A.U. after   14 cycles
            NFock= 14  Conv=0.15D-08     -V/T= 2.0046
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000   -0.085732344
      3        8           0.000000000    0.000000000    0.085732344
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.085732344 RMS     0.040414614

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.085732344 RMS     0.060621922
 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= -7.09D-02 DEPred=-5.93D-02 R= 1.20D+00
 TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
 Trust test= 1.20D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           0.72986
           R2          -0.07364   0.72986
           A1           0.00000   0.00000   0.03173
           A2           0.00000   0.00000   0.00000   0.03173
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.03173   0.03173   0.65622   0.80350
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.17319266D-02
 Quartic linear search produced a step of  0.34682.
 Iteration  1 RMS(Cart)=  0.05202332 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 3.76D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.16514  -0.08573  -0.07357   0.00000  -0.07357   2.09157
    R2        2.16514  -0.08573  -0.07357   0.00000  -0.07357   2.09157
    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
         Item               Value     Threshold  Converged?
 Maximum Force            0.085732     0.000450     NO 
 RMS     Force            0.060622     0.000300     NO 
 Maximum Displacement     0.073572     0.001800     NO 
 RMS     Displacement     0.052023     0.001200     NO 
 Predicted change in Energy=-9.063014D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.106812
      3          8           0        0.000000    0.000000   -1.106812
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.106812   0.000000
     3  O    1.106812   2.213624   0.000000
 Stoichiometry    NO2(1+)
 Framework group  D*H[O(N),C*(O.O)]
 Deg. of freedom     1
 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          7           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.106812
      3          8           0        0.000000    0.000000   -1.106812
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     12.8960777     12.8960777
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    22 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     8 symmetry adapted basis functions of B2G symmetry.
 There are     8 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    17 symmetry adapted basis functions of B1U symmetry.
 There are    10 symmetry adapted basis functions of B2U symmetry.
 There are    10 symmetry adapted basis functions of B3U symmetry.
    81 basis functions,   126 primitive gaussians,    87 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        68.8477588216 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    81 RedAO= T EigKep=  6.37D-04  NBF=    22     4     8     8     2    17    10    10
 NBsUse=    81 1.00D-06 EigRej= -1.00D+00 NBFU=    22     4     8     8     2    17    10    10
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/124607/Gau-2183.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:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (SGU) (PIG) (PIG)
       Virtual   (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG)
                 (SGG) (SGG) (DLTG) (SGG) (DLTG) (SGG) (SGG) (SGG)
                 (SGG) (SGG) (DLTG) (DLTG) (DLTG) (DLTG) (PIG)
                 (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                 (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (DLTU) (SGU)
                 (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (DLTU)
                 (SGU) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU)
                 (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                 (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
 ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor= 1009 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor= 1009 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 ints in memory in symmetry-blocked form, NReq=6478771.
 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(RM062X) =  -204.697153433     A.U. after   11 cycles
            NFock= 11  Conv=0.48D-08     -V/T= 2.0027
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.003779299
      3        8           0.000000000    0.000000000   -0.003779299
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003779299 RMS     0.001781578

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003779299 RMS     0.002672368
 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    1    2    3
 DE= -6.36D-03 DEPred=-9.06D-03 R= 7.02D-01
 TightC=F SS=  1.41D+00  RLast= 1.04D-01 DXNew= 8.4853D-01 3.1214D-01
 Trust test= 7.02D-01 RLast= 1.04D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           1.01007
           R2           0.20658   1.01007
           A1           0.00000   0.00000   0.03173
           A2           0.00000   0.00000   0.00000   0.03173
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.03173   0.03173   0.80350   1.21665
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.17319266D-02
 Quartic linear search produced a step of -0.03670.
 Iteration  1 RMS(Cart)=  0.00190947 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 3.64D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.09157   0.00378   0.00270   0.00000   0.00270   2.09427
    R2        2.09157   0.00378   0.00270   0.00000   0.00270   2.09427
    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
         Item               Value     Threshold  Converged?
 Maximum Force            0.003779     0.000450     NO 
 RMS     Force            0.002672     0.000300     NO 
 Maximum Displacement     0.002700     0.001800     NO 
 RMS     Displacement     0.001909     0.001200     NO 
 Predicted change in Energy=-1.153921D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.108241
      3          8           0        0.000000    0.000000   -1.108241
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.108241   0.000000
     3  O    1.108241   2.216482   0.000000
 Stoichiometry    NO2(1+)
 Framework group  D*H[O(N),C*(O.O)]
 Deg. of freedom     1
 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          7           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.108241
      3          8           0        0.000000    0.000000   -1.108241
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     12.8628423     12.8628423
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    22 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     8 symmetry adapted basis functions of B2G symmetry.
 There are     8 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    17 symmetry adapted basis functions of B1U symmetry.
 There are    10 symmetry adapted basis functions of B2U symmetry.
 There are    10 symmetry adapted basis functions of B3U symmetry.
    81 basis functions,   126 primitive gaussians,    87 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        68.7589852455 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    81 RedAO= T EigKep=  6.42D-04  NBF=    22     4     8     8     2    17    10    10
 NBsUse=    81 1.00D-06 EigRej= -1.00D+00 NBFU=    22     4     8     8     2    17    10    10
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/124607/Gau-2183.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:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (SGU) (PIG) (PIG)
       Virtual   (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG)
                 (SGG) (SGG) (DLTG) (SGG) (DLTG) (SGG) (SGG) (SGG)
                 (SGG) (SGG) (DLTG) (DLTG) (DLTG) (DLTG) (PIG)
                 (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                 (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (DLTU) (SGU)
                 (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (DLTU)
                 (SGU) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU)
                 (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                 (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
 Keep R1 ints in memory in symmetry-blocked form, NReq=6478771.
 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(RM062X) =  -204.697163633     A.U. after    7 cycles
            NFock=  7  Conv=0.43D-08     -V/T= 2.0028
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000004366
      3        8           0.000000000    0.000000000   -0.000004366
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000004366 RMS     0.000002058

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000004366 RMS     0.000003087
 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
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -1.02D-05 DEPred=-1.15D-05 R= 8.84D-01
 TightC=F SS=  1.41D+00  RLast= 3.82D-03 DXNew= 8.4853D-01 1.1457D-02
 Trust test= 8.84D-01 RLast= 3.82D-03 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           1.10071
           R2           0.29721   1.10071
           A1           0.00000   0.00000   0.03173
           A2           0.00000   0.00000   0.00000   0.03173
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.03173   0.03173   0.80350   1.39792
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.17319266D-02
 Quartic linear search produced a step of  0.00116.
 Iteration  1 RMS(Cart)=  0.00000222 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 3.64D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.09427   0.00000   0.00000   0.00000   0.00000   2.09427
    R2        2.09427   0.00000   0.00000   0.00000   0.00000   2.09427
    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
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.000003     0.001800     YES
 RMS     Displacement     0.000002     0.001200     YES
 Predicted change in Energy=-1.363289D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1082         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.1082         -DE/DX =    0.0                 !
 ! A1    L(2,1,3,-1,-1)        180.0            -DE/DX =    0.0                 !
 ! A2    L(2,1,3,-2,-2)        180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.108241
      3          8           0        0.000000    0.000000   -1.108241
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.108241   0.000000
     3  O    1.108241   2.216482   0.000000
 Stoichiometry    NO2(1+)
 Framework group  D*H[O(N),C*(O.O)]
 Deg. of freedom     1
 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          7           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.108241
      3          8           0        0.000000    0.000000   -1.108241
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     12.8628423     12.8628423

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (SGU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (PIU) (PIU) (SGU) (SGG) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU)
                 (PIU) (SGU) (DLTG) (DLTG) (SGG) (SGU) (PIG) (PIG)
                 (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (DLTU)
                 (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG)
                 (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -20.16011 -20.16006 -15.44446  -1.86570  -1.74402
 Alpha  occ. eigenvalues --   -1.11305  -1.08500  -1.08500  -1.04156  -0.83592
 Alpha  occ. eigenvalues --   -0.83592
 Alpha virt. eigenvalues --   -0.34823  -0.34823  -0.23473  -0.11376  -0.11376
 Alpha virt. eigenvalues --   -0.10078  -0.08199  -0.02661  -0.00486  -0.00486
 Alpha virt. eigenvalues --    0.05114   0.10088   0.10088   0.13858   0.18195
 Alpha virt. eigenvalues --    0.43395   0.43395   0.46192   0.51496   0.51496
 Alpha virt. eigenvalues --    0.66013   0.69801   0.70691   0.70691   0.71101
 Alpha virt. eigenvalues --    0.86953   0.86953   0.88362   0.88362   0.91132
 Alpha virt. eigenvalues --    1.10508   1.10952   1.10954   1.41341   1.41343
 Alpha virt. eigenvalues --    1.61556   1.68713   1.68713   2.16039   2.32409
 Alpha virt. eigenvalues --    2.32409   2.45277   2.49798   3.40930   3.40930
 Alpha virt. eigenvalues --    4.19150   4.19656   4.19660   4.28797   4.28797
 Alpha virt. eigenvalues --    4.37324   4.70158   4.70158   4.88194   4.88194
 Alpha virt. eigenvalues --    5.51163   6.07531   6.23726   6.23729   6.32716
 Alpha virt. eigenvalues --    6.32720   6.52379   6.52379   6.56661   6.62090
 Alpha virt. eigenvalues --    6.62090   7.16812  35.35847  49.67354  49.79009
          Condensed to atoms (all electrons):
               1          2          3
     1  N    5.397131   0.514248   0.514248
     2  O    0.514248   7.343717  -0.070779
     3  O    0.514248  -0.070779   7.343717
 Mulliken charges:
               1
     1  N    0.574373
     2  O    0.212814
     3  O    0.212814
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.574373
     2  O    0.212814
     3  O    0.212814
 Electronic spatial extent (au):  <R**2>=             97.0846
 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=            -12.6982   YY=            -12.6982   ZZ=            -10.7971
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.6337   YY=             -0.6337   ZZ=              1.2674
   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=             -7.9938 YYYY=             -7.9938 ZZZZ=            -68.4514 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.6646 XXZZ=            -13.7816 YYZZ=            -13.7816
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 6.875898524547D+01 E-N=-6.108867670771D+02  KE= 2.041305701496D+02
 Symmetry AG   KE= 1.149095293724D+02
 Symmetry B1G  KE= 2.814901581313D-33
 Symmetry B2G  KE= 5.258227874629D+00
 Symmetry B3G  KE= 5.258227874629D+00
 Symmetry AU   KE= 4.354526931685D-34
 Symmetry B1U  KE= 7.037006990443D+01
 Symmetry B2U  KE= 4.167257561741D+00
 Symmetry B3U  KE= 4.167257561741D+00
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Final structure in terms of initial Z-matrix:
 N
 O,1,B1
 O,1,B2,2,A1
      Variables:
 B1=1.10824088
 B2=1.10824088
 A1=180.
 1\1\GINC-COMPUTE-0-3\FOpt\RM062X\6-311+G(2d,p)\N1O2(1+)\ZDANOVSKAIA\25
 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\NO2(+1
 )\\1,1\N,0.,0.,0.\O,0.,0.,1.1082408759\O,0.,0.,-1.1082408759\\Version=
 EM64L-G09RevD.01\State=1-SGG\HF=-204.6971636\RMSD=4.309e-09\RMSF=2.058
 e-06\Dipole=0.,0.,0.\Quadrupole=-0.4711563,-0.4711563,0.9423125,0.,0.,
 0.\PG=D*H [O(N1),C*(O1.O1)]\\@


    THE DOUGHNUT CREED
 AS YOU RAMBLE ON THROUGH LIFE, BROTHER
 WHATEVER BE YOUR GOAL
 KEEP YOUR EYE UPON THE DOUGHNUT
 AND NOT UPON THE HOLE.
 Job cpu time:       0 days  0 hours  1 minutes  4.9 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Thu May 25 13:07:58 2017.
 Link1:  Proceeding to internal job step number  2.
 ----------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F
 req
 ----------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "/scratch/webmo-13362/124607/Gau-2183.chk"
 -------
 NO2(+1)
 -------
 Charge =  1 Multiplicity = 1
 Redundant internal coordinates found in file.
 N,0,0.,0.,0.
 O,0,0.,0.,1.1082408759
 O,0,0.,0.,-1.1082408759
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1082         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.1082         calculate D2E/DX2 analytically  !
 ! A1    L(2,1,3,-1,-1)        180.0            calculate D2E/DX2 analytically  !
 ! A2    L(2,1,3,-2,-2)        180.0            calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.108241
      3          8           0        0.000000    0.000000   -1.108241
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.108241   0.000000
     3  O    1.108241   2.216482   0.000000
 Stoichiometry    NO2(1+)
 Framework group  D*H[O(N),C*(O.O)]
 Deg. of freedom     1
 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          7           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.108241
      3          8           0        0.000000    0.000000   -1.108241
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     12.8628423     12.8628423
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    26 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     8 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    22 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     8 symmetry adapted basis functions of B2G symmetry.
 There are     8 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    17 symmetry adapted basis functions of B1U symmetry.
 There are    10 symmetry adapted basis functions of B2U symmetry.
 There are    10 symmetry adapted basis functions of B3U symmetry.
    81 basis functions,   126 primitive gaussians,    87 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        68.7589852455 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    81 RedAO= T EigKep=  6.42D-04  NBF=    22     4     8     8     2    17    10    10
 NBsUse=    81 1.00D-06 EigRej= -1.00D+00 NBFU=    22     4     8     8     2    17    10    10
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/124607/Gau-2183.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:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (SGU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (PIU) (PIU) (SGU) (SGG) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU)
                 (PIU) (SGU) (DLTG) (DLTG) (SGG) (SGU) (PIG) (PIG)
                 (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (DLTU)
                 (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG)
                 (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG)
 Keep R1 ints in memory in symmetry-blocked form, NReq=6478771.
 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(RM062X) =  -204.697163633     A.U. after    1 cycles
            NFock=  1  Conv=0.39D-09     -V/T= 2.0028
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    81
 NBasis=    81 NAE=    11 NBE=    11 NFC=     0 NFV=     0
 NROrb=     81 NOA=    11 NOB=    11 NVA=    70 NVB=    70

 **** Warning!!: The largest alpha MO coefficient is  0.15375134D+02

 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     4 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
          IDoAtm=111
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
 Keep R1 ints in memory in symmetry-blocked form, NReq=6436129.
          There are     9 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=     9.
      9 vectors produced by pass  0 Test12= 8.56D-15 1.11D-08 XBig12= 2.02D+01 3.06D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 8.56D-15 1.11D-08 XBig12= 7.26D+00 9.11D-01.
      9 vectors produced by pass  2 Test12= 8.56D-15 1.11D-08 XBig12= 5.79D-02 9.18D-02.
      9 vectors produced by pass  3 Test12= 8.56D-15 1.11D-08 XBig12= 2.61D-04 6.05D-03.
      9 vectors produced by pass  4 Test12= 8.56D-15 1.11D-08 XBig12= 1.71D-06 4.22D-04.
      9 vectors produced by pass  5 Test12= 8.56D-15 1.11D-08 XBig12= 1.24D-08 3.72D-05.
      7 vectors produced by pass  6 Test12= 8.56D-15 1.11D-08 XBig12= 5.93D-11 2.32D-06.
      2 vectors produced by pass  7 Test12= 8.56D-15 1.11D-08 XBig12= 1.08D-12 3.24D-07.
      1 vectors produced by pass  8 Test12= 8.56D-15 1.11D-08 XBig12= 6.45D-15 2.72D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 4.44D-16
 Solved reduced A of dimension    64 with     9 vectors.
 Isotropic polarizability for W=    0.000000       12.06 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU)
                 (SGU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (PIU) (PIU) (SGU) (SGG) (SGG)
                 (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU)
                 (PIU) (SGU) (DLTG) (DLTG) (SGG) (SGU) (PIG) (PIG)
                 (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (DLTU)
                 (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG)
                 (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG)
                 (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
                 (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -20.16011 -20.16006 -15.44446  -1.86570  -1.74402
 Alpha  occ. eigenvalues --   -1.11305  -1.08500  -1.08500  -1.04156  -0.83592
 Alpha  occ. eigenvalues --   -0.83592
 Alpha virt. eigenvalues --   -0.34823  -0.34823  -0.23473  -0.11376  -0.11376
 Alpha virt. eigenvalues --   -0.10078  -0.08199  -0.02661  -0.00486  -0.00486
 Alpha virt. eigenvalues --    0.05114   0.10088   0.10088   0.13858   0.18195
 Alpha virt. eigenvalues --    0.43395   0.43395   0.46192   0.51496   0.51496
 Alpha virt. eigenvalues --    0.66013   0.69801   0.70691   0.70691   0.71101
 Alpha virt. eigenvalues --    0.86953   0.86953   0.88362   0.88362   0.91132
 Alpha virt. eigenvalues --    1.10508   1.10952   1.10954   1.41341   1.41343
 Alpha virt. eigenvalues --    1.61556   1.68713   1.68713   2.16039   2.32409
 Alpha virt. eigenvalues --    2.32409   2.45277   2.49798   3.40930   3.40930
 Alpha virt. eigenvalues --    4.19150   4.19656   4.19660   4.28797   4.28797
 Alpha virt. eigenvalues --    4.37324   4.70158   4.70158   4.88194   4.88194
 Alpha virt. eigenvalues --    5.51163   6.07531   6.23726   6.23729   6.32716
 Alpha virt. eigenvalues --    6.32720   6.52379   6.52379   6.56661   6.62090
 Alpha virt. eigenvalues --    6.62090   7.16812  35.35847  49.67354  49.79009
          Condensed to atoms (all electrons):
               1          2          3
     1  N    5.397131   0.514248   0.514248
     2  O    0.514248   7.343717  -0.070779
     3  O    0.514248  -0.070779   7.343717
 Mulliken charges:
               1
     1  N    0.574373
     2  O    0.212814
     3  O    0.212814
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.574373
     2  O    0.212814
     3  O    0.212814
 APT charges:
               1
     1  N    1.284983
     2  O   -0.142491
     3  O   -0.142491
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  N    1.284983
     2  O   -0.142491
     3  O   -0.142491
 Electronic spatial extent (au):  <R**2>=             97.0846
 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=            -12.6982   YY=            -12.6982   ZZ=            -10.7971
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.6337   YY=             -0.6337   ZZ=              1.2674
   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=             -7.9938 YYYY=             -7.9938 ZZZZ=            -68.4514 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.6646 XXZZ=            -13.7816 YYZZ=            -13.7816
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 6.875898524547D+01 E-N=-6.108867670586D+02  KE= 2.041305701084D+02
 Symmetry AG   KE= 1.149095293598D+02
 Symmetry B1G  KE= 2.814901596480D-33
 Symmetry B2G  KE= 5.258227871699D+00
 Symmetry B3G  KE= 5.258227871699D+00
 Symmetry AU   KE= 4.354526985434D-34
 Symmetry B1U  KE= 7.037006986167D+01
 Symmetry B2U  KE= 4.167257571783D+00
 Symmetry B3U  KE= 4.167257571783D+00
  Exact polarizability:   7.002   0.000   7.002   0.000   0.000  22.186
 Approx polarizability:   8.341   0.000   8.341   0.000   0.000  42.860
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0016   -0.0002    0.0002   44.2911   44.2911  698.7028
 Low frequencies ---  698.7028 1515.9415 2496.9245
 Diagonal vibrational polarizability:
        0.6503481       0.6503481       2.1968227
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                     PIU                    PIU                    SGG
 Frequencies --    698.7028               698.7028              1515.9415
 Red. masses --     14.5549                14.5549                15.9949
 Frc consts  --      4.1864                 4.1864                21.6569
 IR Inten    --     11.7977                11.7977                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.80   0.30   0.00    -0.30   0.80   0.00     0.00   0.00   0.00
     2   8    -0.35  -0.13   0.00     0.13  -0.35   0.00     0.00   0.00   0.71
     3   8    -0.35  -0.13   0.00     0.13  -0.35   0.00     0.00   0.00  -0.71
                      4
                     SGU
 Frequencies --   2496.9245
 Red. masses --     14.5549
 Frc consts  --     53.4651
 IR Inten    --    508.9472
  Atom  AN      X      Y      Z
     1   7     0.00   0.00   0.85
     2   8     0.00   0.00  -0.37
     3   8     0.00   0.00  -0.37

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  7 and mass  14.00307
 Atom     2 has atomic number  8 and mass  15.99491
 Atom     3 has atomic number  8 and mass  15.99491
 Molecular mass:    45.99290 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --     0.00000 140.30656 140.30656
           X            0.00000   0.70711   0.70711
           Y            0.00000   0.70711  -0.70711
           Z            1.00000   0.00000   0.00000
 This molecule is a prolate symmetric top.
 Rotational symmetry number  2.
 Rotational temperature (Kelvin)      0.61732
 Rotational constant (GHZ):          12.862842
 Zero-point vibrational energy      32360.6 (Joules/Mol)
                                    7.73437 (Kcal/Mol)
 Vibrational temperatures:   1005.28  1005.28  2181.10  3592.51
          (Kelvin)
 
 Zero-point correction=                           0.012326 (Hartree/Particle)
 Thermal correction to Energy=                    0.014917
 Thermal correction to Enthalpy=                  0.015861
 Thermal correction to Gibbs Free Energy=        -0.008333
 Sum of electronic and zero-point Energies=           -204.684838
 Sum of electronic and thermal Energies=              -204.682247
 Sum of electronic and thermal Enthalpies=            -204.681302
 Sum of electronic and thermal Free Energies=         -204.705496
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    9.361              6.704             50.920
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             37.403
 Rotational               0.592              1.987             12.891
 Vibrational              7.879              1.736              0.626
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.680291D+04          3.832695          8.825106
 Total V=0       0.317703D+10          9.502022         21.879214
 Vib (Bot)       0.229778D-05         -5.638692        -12.983568
 Vib (V=0)       0.107309D+01          0.030635          0.070539
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.122600D+08          7.088491         16.321855
 Rotational      0.241488D+03          2.382896          5.486820
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000004377
      3        8           0.000000000    0.000000000   -0.000004377
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000004377 RMS     0.000002064
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000004377 RMS     0.000003095
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           1.27001
           R2           0.12102   1.27001
           A1           0.00000   0.00000   0.19730
           A2           0.00000   0.00000   0.00000   0.19730
 ITU=  0
     Eigenvalues ---    0.19730   0.19730   1.14899   1.39104
 Angle between quadratic step and forces=   0.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00000223 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.37D-14 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.09427   0.00000   0.00000   0.00000   0.00000   2.09427
    R2        2.09427   0.00000   0.00000   0.00000   0.00000   2.09427
    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
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.000003     0.001800     YES
 RMS     Displacement     0.000002     0.001200     YES
 Predicted change in Energy=-1.377475D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1082         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.1082         -DE/DX =    0.0                 !
 ! A1    L(2,1,3,-1,-1)        180.0            -DE/DX =    0.0                 !
 ! A2    L(2,1,3,-2,-2)        180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

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 WE LOSE BECAUSE WE WIN

 GAMBLERS,

 RECOLLECTING WHICH,

 TOSS THEIR DICE AGAIN....


                          EMILY DICKINSON  BOLTS OF MELODY NO. 533
 Job cpu time:       0 days  0 hours  0 minutes 45.5 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Thu May 25 13:08:03 2017.