Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09
 Initial command:
 /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254256/Gau-24272.inp" -scrdir="/scratch/webmo-13362/254256/"
 Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID=     24273.
  
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            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
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 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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 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
                12-Apr-2018 
 ******************************************
 %NProcShared=12
 Will use up to   12 processors via shared memory.
 --------------------------------------------
 #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=2,16=1,25=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;
 1/14=-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=2,16=1,25=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;
 1/14=-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;
 ---------------
 O2N(-1) nitrite
 ---------------
 Symbolic Z-matrix:
 Charge = -1 Multiplicity = 1
 N
 O                    1    B1
 O                    1    B2       2    A1
       Variables:
  B1                    1.258                    
  B2                    1.48                     
  A1                  120.                       
 

 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)                  1.48           estimate D2E/DX2                !
 ! A1    A(2,1,3)              120.0            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        1.281718    0.000000   -0.740000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.258000   0.000000
     3  O    1.480000   2.373774   0.000000
 Stoichiometry    NO2(1-)
 Framework group  CS[SG(NO2)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 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    0.480847    0.000000
      2          8           0        1.166349    0.009472    0.000000
      3          8           0       -1.166349   -0.430213    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    112.9043067     11.1707285     10.1650050
 Standard basis: 6-31G(d) (6D, 7F)
 There are    33 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    12 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    33 symmetry adapted basis functions of A'  symmetry.
 There are    12 symmetry adapted basis functions of A"  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        57.8465963982 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 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.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 NBasis=    45 RedAO= T EigKep=  9.53D-03  NBF=    33    12
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    33    12
 ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 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  (A') (A') (A') (A') (A') (A') (A') (A') (A") (A")
                 (A') (A')
       Virtual   (A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
                 (A') (A") (A') (A') (A') (A") (A') (A") (A') (A")
                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A')
                 (A') (A') (A')
 The electronic state of the initial guess is 1-A'.
 Keep R1 ints in memory in symmetry-blocked form, NReq=1428981.
 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.
 EnCoef did     2 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -205.093639552     A.U. after   16 cycles
            NFock= 16  Conv=0.45D-08     -V/T= 2.0091

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A') (A") (A') (A")
                 (A') (A')
       Virtual   (A") (A') (A') (A') (A') (A") (A') (A') (A') (A")
                 (A') (A") (A') (A') (A') (A") (A') (A") (A') (A")
                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A')
                 (A') (A') (A')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -18.91428 -18.85503 -14.20345  -0.84491  -0.63892
 Alpha  occ. eigenvalues --   -0.35284  -0.18521  -0.16612  -0.16266   0.00151
 Alpha  occ. eigenvalues --    0.01160   0.04615
 Alpha virt. eigenvalues --    0.20360   0.39537   0.56322   0.88734   0.92131
 Alpha virt. eigenvalues --    0.94090   0.94724   1.08608   1.14199   1.18496
 Alpha virt. eigenvalues --    1.21388   1.23120   1.29494   1.51772   1.59932
 Alpha virt. eigenvalues --    1.70275   1.75558   1.77998   2.01737   2.07972
 Alpha virt. eigenvalues --    2.12565   2.13142   2.17774   2.33447   2.56492
 Alpha virt. eigenvalues --    2.61743   2.80683   2.88232   3.04871   3.16718
 Alpha virt. eigenvalues --    3.56850   3.82388   3.97340
          Condensed to atoms (all electrons):
               1          2          3
     1  N    6.625895   0.145917   0.153525
     2  O    0.145917   8.379813  -0.063933
     3  O    0.153525  -0.063933   8.523274
 Mulliken charges:
               1
     1  N    0.074663
     2  O   -0.461797
     3  O   -0.612866
 Sum of Mulliken charges =  -1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.074663
     2  O   -0.461797
     3  O   -0.612866
 Electronic spatial extent (au):  <R**2>=            133.7937
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.0552    Y=              0.4688    Z=              0.0000  Tot=              1.1547
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -24.5921   YY=            -19.2818   ZZ=            -16.6477
   XY=             -1.1624   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -4.4182   YY=              0.8920   ZZ=              3.5262
   XY=             -1.1624   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              2.0419  YYY=             -1.7061  ZZZ=              0.0000  XYY=              1.0706
  XXY=              0.9071  XXZ=              0.0000  XZZ=              0.6222  YZZ=             -0.2400
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -117.6756 YYYY=            -30.7952 ZZZZ=            -12.4477 XXXY=            -10.3191
 XXXZ=              0.0000 YYYX=             -9.0333 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -23.3704 XXZZ=            -19.8935 YYZZ=             -6.9034
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -2.9478
 N-N= 5.784659639821D+01 E-N=-6.065551831641D+02  KE= 2.032405777328D+02
 Symmetry A'   KE= 1.950061528768D+02
 Symmetry A"   KE= 8.234424855933D+00
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 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           0.059139994    0.000000000   -0.034716098
      2        8           0.018449367    0.000000000   -0.028154450
      3        8          -0.077589362    0.000000000    0.062870547
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.077589362 RMS     0.041910769

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.098624636 RMS     0.064395502
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.80350
           R2           0.00000   0.34570
           A1           0.00000   0.00000   0.25000
 ITU=  0
     Eigenvalues ---    0.25000   0.34570   0.80350
 RFO step:  Lambda=-3.33837199D-02 EMin= 2.50000000D-01
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.985
 Iteration  1 RMS(Cart)=  0.17687663 RMS(Int)=  0.03795485
 Iteration  2 RMS(Cart)=  0.02872058 RMS(Int)=  0.00004326
 Iteration  3 RMS(Cart)=  0.00003140 RMS(Int)=  0.00000000
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.44D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.37728  -0.02816   0.00000  -0.03315  -0.03315   2.34413
    R2        2.79679  -0.09862   0.00000  -0.25630  -0.25630   2.54049
    A1        2.09440  -0.04382   0.00000  -0.15235  -0.15235   1.94205
         Item               Value     Threshold  Converged?
 Maximum Force            0.098625     0.000450     NO 
 RMS     Force            0.064396     0.000300     NO 
 Maximum Displacement     0.223214     0.001800     NO 
 RMS     Displacement     0.197139     0.001200     NO 
 Predicted change in Energy=-1.819044D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -0.006688    0.000000   -0.048808
      2          8           0        0.078985    0.000000    1.188688
      3          8           0        1.209421    0.000000   -0.621880
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.240458   0.000000
     3  O    1.344370   2.134489   0.000000
 Stoichiometry    NO2(1-)
 Framework group  CS[SG(NO2)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 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    0.508361    0.000000
      2          8           0        1.063282   -0.130520    0.000000
      3          8           0       -1.063282   -0.314295    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     98.0120194     13.8529551     12.1374551
 Standard basis: 6-31G(d) (6D, 7F)
 There are    33 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    12 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    33 symmetry adapted basis functions of A'  symmetry.
 There are    12 symmetry adapted basis functions of A"  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        61.7992013582 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 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.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 NBasis=    45 RedAO= T EigKep=  8.26D-03  NBF=    33    12
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    33    12
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/254256/Gau-24273.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999004    0.000000    0.000000    0.044623 Ang=   5.12 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A') (A") (A') (A")
                 (A') (A')
       Virtual   (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A") (A") (A") (A") (A") (A") (A")
                 (A") (A") (A")
 ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 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=1428981.
 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(RB3LYP) =  -205.114669679     A.U. after   14 cycles
            NFock= 14  Conv=0.21D-08     -V/T= 2.0077
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 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           0.064059531    0.000000000   -0.028657458
      2        8          -0.016445933    0.000000000    0.024659066
      3        8          -0.047613598    0.000000000    0.003998392
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.064059531 RMS     0.029974903

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.044781330 RMS     0.038102175
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -2.10D-02 DEPred=-1.82D-02 R= 1.16D+00
 TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
 Trust test= 1.16D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.87241
           R2           0.01675   0.17981
           A1           0.12090   0.04727   0.46024
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.17205   0.43403   0.90638
 RFO step:  Lambda=-1.48703558D-02 EMin= 1.72045238D-01
 Quartic linear search produced a step of  0.09116.
 Iteration  1 RMS(Cart)=  0.09664760 RMS(Int)=  0.02304494
 Iteration  2 RMS(Cart)=  0.01972349 RMS(Int)=  0.00003417
 Iteration  3 RMS(Cart)=  0.00003655 RMS(Int)=  0.00000000
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 5.72D-17 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.34413   0.02347  -0.00302   0.01902   0.01600   2.36012
    R2        2.54049  -0.04478  -0.02336  -0.21375  -0.23711   2.30338
    A1        1.94205   0.04242  -0.01389   0.12804   0.11415   2.05620
         Item               Value     Threshold  Converged?
 Maximum Force            0.044781     0.000450     NO 
 RMS     Force            0.038102     0.000300     NO 
 Maximum Displacement     0.144899     0.001800     NO 
 RMS     Displacement     0.106711     0.001200     NO 
 Predicted change in Energy=-8.792699D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.069990    0.000000   -0.057395
      2          8           0        0.058421    0.000000    1.191475
      3          8           0        1.153306    0.000000   -0.616080
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.248924   0.000000
     3  O    1.218895   2.113299   0.000000
 Stoichiometry    NO2(1-)
 Framework group  CS[SG(NO2)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 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    0.443393    0.000000
      2          8           0        1.056250   -0.223051    0.000000
      3          8           0       -1.056250   -0.164918    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    127.8349687     14.1482441     12.7384098
 Standard basis: 6-31G(d) (6D, 7F)
 There are    33 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    12 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    33 symmetry adapted basis functions of A'  symmetry.
 There are    12 symmetry adapted basis functions of A"  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        64.0655161768 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 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.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 NBasis=    45 RedAO= T EigKep=  7.02D-03  NBF=    33    12
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    33    12
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/254256/Gau-24273.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998724    0.000000    0.000000    0.050497 Ang=   5.79 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A') (A") (A') (A")
                 (A') (A')
       Virtual   (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A") (A") (A") (A") (A") (A") (A")
                 (A") (A") (A")
 ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 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=1428981.
 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(RB3LYP) =  -205.116191514     A.U. after   14 cycles
            NFock= 14  Conv=0.18D-08     -V/T= 2.0063
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 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          -0.069502865    0.000000000   -0.010053783
      2        8           0.005816985    0.000000000    0.035817281
      3        8           0.063685880    0.000000000   -0.025763499
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.069502865 RMS     0.034909551

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.068412153 RMS     0.045348205
 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= -1.52D-03 DEPred=-8.79D-03 R= 1.73D-01
 Trust test= 1.73D-01 RLast= 2.64D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.90674
           R2           0.15298   0.47635
           A1           0.08303  -0.02358   0.43799
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.38053   0.47508   0.96546
 RFO step:  Lambda=-1.47891920D-03 EMin= 3.80534066D-01
 Quartic linear search produced a step of -0.42147.
 Iteration  1 RMS(Cart)=  0.05079339 RMS(Int)=  0.00024461
 Iteration  2 RMS(Cart)=  0.00028561 RMS(Int)=  0.00000003
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.87D-15 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.36012   0.03576  -0.00674   0.02995   0.02321   2.38333
    R2        2.30338   0.06841   0.09994   0.01135   0.11129   2.41466
    A1        2.05620  -0.01450  -0.04811   0.02901  -0.01911   2.03710
         Item               Value     Threshold  Converged?
 Maximum Force            0.068412     0.000450     NO 
 RMS     Force            0.045348     0.000300     NO 
 Maximum Displacement     0.055168     0.001800     NO 
 RMS     Displacement     0.050699     0.001200     NO 
 Predicted change in Energy=-5.038087D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.045189    0.000000   -0.053573
      2          8           0        0.054029    0.000000    1.207603
      3          8           0        1.182500    0.000000   -0.636030
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.261206   0.000000
     3  O    1.277784   2.161580   0.000000
 Stoichiometry    NO2(1-)
 Framework group  CS[SG(NO2)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 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    0.463317    0.000000
      2          8           0        1.080675   -0.186901    0.000000
      3          8           0       -1.080675   -0.218501    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    117.0053307     13.5241644     12.1229253
 Standard basis: 6-31G(d) (6D, 7F)
 There are    33 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    12 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    33 symmetry adapted basis functions of A'  symmetry.
 There are    12 symmetry adapted basis functions of A"  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        62.3559992333 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 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.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 NBasis=    45 RedAO= T EigKep=  7.90D-03  NBF=    33    12
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    33    12
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/254256/Gau-24273.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999821    0.000000    0.000000   -0.018924 Ang=  -2.17 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A') (A") (A') (A")
                 (A') (A')
       Virtual   (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A") (A") (A") (A") (A") (A") (A")
                 (A") (A") (A")
 ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 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=1428981.
 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(RB3LYP) =  -205.120188598     A.U. after   13 cycles
            NFock= 13  Conv=0.15D-08     -V/T= 2.0074
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 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          -0.001946670    0.000000000   -0.014234417
      2        8           0.004255402    0.000000000    0.008385275
      3        8          -0.002308732    0.000000000    0.005849142
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.014234417 RMS     0.006095282

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010015624 RMS     0.008030541
 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    1    2    3    4
 DE= -4.00D-03 DEPred=-5.04D-03 R= 7.93D-01
 TightC=F SS=  1.41D+00  RLast= 1.15D-01 DXNew= 8.4853D-01 3.4582D-01
 Trust test= 7.93D-01 RLast= 1.15D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.67888
           R2           0.11761   0.63622
           A1           0.07862   0.02073   0.45114
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.42520   0.54789   0.79315
 RFO step:  Lambda=-4.33625733D-04 EMin= 4.25195848D-01
 Quartic linear search produced a step of -0.01933.
 Iteration  1 RMS(Cart)=  0.01777925 RMS(Int)=  0.00015929
 Iteration  2 RMS(Cart)=  0.00014465 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.44D-15 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.38333   0.00842  -0.00045   0.01736   0.01691   2.40024
    R2        2.41466  -0.00472  -0.00215  -0.00802  -0.01017   2.40449
    A1        2.03710  -0.01002   0.00037  -0.02492  -0.02455   2.01254
         Item               Value     Threshold  Converged?
 Maximum Force            0.010016     0.000450     NO 
 RMS     Force            0.008031     0.000300     NO 
 Maximum Displacement     0.018005     0.001800     NO 
 RMS     Displacement     0.017842     0.001200     NO 
 Predicted change in Energy=-2.180246D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.039694    0.000000   -0.062731
      2          8           0        0.061641    0.000000    1.207233
      3          8           0        1.180383    0.000000   -0.626502
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.270155   0.000000
     3  O    1.272403   2.148062   0.000000
 Stoichiometry    NO2(1-)
 Framework group  CS[SG(NO2)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 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    0.473150    0.000000
      2          8           0        1.074029   -0.204902    0.000000
      3          8           0       -1.074029   -0.209104    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    112.1659722     13.6952988     12.2050770
 Standard basis: 6-31G(d) (6D, 7F)
 There are    33 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    12 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    33 symmetry adapted basis functions of A'  symmetry.
 There are    12 symmetry adapted basis functions of A"  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        62.3871598710 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 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.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 NBasis=    45 RedAO= T EigKep=  7.96D-03  NBF=    33    12
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    33    12
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/254256/Gau-24273.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999984    0.000000    0.000000    0.005659 Ang=   0.65 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A') (A") (A') (A")
                 (A') (A')
       Virtual   (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A") (A") (A") (A") (A") (A") (A")
                 (A") (A") (A")
 Keep R1 ints in memory in symmetry-blocked form, NReq=1428981.
 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(RB3LYP) =  -205.120370096     A.U. after    9 cycles
            NFock=  9  Conv=0.70D-08     -V/T= 2.0074
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 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           0.002636618    0.000000000   -0.000129966
      2        8          -0.001698128    0.000000000    0.001585755
      3        8          -0.000938490    0.000000000   -0.001455789
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002636618 RMS     0.001306692

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004139505 RMS     0.002555816
 Search for a local minimum.
 Step number   5 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3    4    5
 DE= -1.81D-04 DEPred=-2.18D-04 R= 8.32D-01
 TightC=F SS=  1.41D+00  RLast= 3.15D-02 DXNew= 8.4853D-01 9.4498D-02
 Trust test= 8.32D-01 RLast= 3.15D-02 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.59995
           R2           0.14487   0.62331
           A1           0.07376   0.02596   0.61655
 ITU=  1  1  0  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.45696   0.59696   0.78588
 RFO step:  Lambda=-1.98140041D-05 EMin= 4.56964626D-01
 Quartic linear search produced a step of -0.14385.
 Iteration  1 RMS(Cart)=  0.00487068 RMS(Int)=  0.00001059
 Iteration  2 RMS(Cart)=  0.00000867 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.97D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.40024   0.00156  -0.00243   0.00448   0.00205   2.40229
    R2        2.40449  -0.00020   0.00146  -0.00253  -0.00106   2.40343
    A1        2.01254   0.00414   0.00353   0.00298   0.00651   2.01906
         Item               Value     Threshold  Converged?
 Maximum Force            0.004140     0.000450     NO 
 RMS     Force            0.002556     0.000300     NO 
 Maximum Displacement     0.004737     0.001800     NO 
 RMS     Displacement     0.004868     0.001200     NO 
 Predicted change in Energy=-1.518125D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.041906    0.000000   -0.062055
      2          8           0        0.059423    0.000000    1.209064
      3          8           0        1.180388    0.000000   -0.629009
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.271240   0.000000
     3  O    1.271840   2.152922   0.000000
 Stoichiometry    NO2(1-)
 Framework group  CS[SG(NO2)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 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    0.470811    0.000000
      2          8           0        1.076461   -0.205416    0.000000
      3          8           0       -1.076461   -0.206544    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    113.2828801     13.6335409     12.1690067
 Standard basis: 6-31G(d) (6D, 7F)
 There are    33 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    12 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    33 symmetry adapted basis functions of A'  symmetry.
 There are    12 symmetry adapted basis functions of A"  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        62.3419561754 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 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.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 NBasis=    45 RedAO= T EigKep=  7.96D-03  NBF=    33    12
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    33    12
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/254256/Gau-24273.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000639 Ang=   0.07 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A') (A") (A') (A")
                 (A') (A')
       Virtual   (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A") (A") (A") (A") (A") (A") (A")
                 (A") (A") (A")
 Keep R1 ints in memory in symmetry-blocked form, NReq=1428981.
 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(RB3LYP) =  -205.120386198     A.U. after    9 cycles
            NFock=  9  Conv=0.16D-08     -V/T= 2.0074
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 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           0.000333237    0.000000000   -0.000259965
      2        8          -0.000073860    0.000000000    0.000216162
      3        8          -0.000259377    0.000000000    0.000043803
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000333237 RMS     0.000182576

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000251777 RMS     0.000218783
 Search for a local minimum.
 Step number   6 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    3    4    5    6
 DE= -1.61D-05 DEPred=-1.52D-05 R= 1.06D+00
 TightC=F SS=  1.41D+00  RLast= 6.91D-03 DXNew= 8.4853D-01 2.0731D-02
 Trust test= 1.06D+00 RLast= 6.91D-03 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.58171
           R2           0.16725   0.62012
           A1           0.05009   0.05707   0.60087
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.43256   0.57169   0.79845
 RFO step:  Lambda=-1.84112148D-07 EMin= 4.32564950D-01
 Quartic linear search produced a step of  0.06756.
 Iteration  1 RMS(Cart)=  0.00035720 RMS(Int)=  0.00000004
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.44D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.40229   0.00022   0.00014   0.00037   0.00051   2.40280
    R2        2.40343  -0.00025  -0.00007  -0.00050  -0.00057   2.40286
    A1        2.01906   0.00018   0.00044  -0.00012   0.00032   2.01938
         Item               Value     Threshold  Converged?
 Maximum Force            0.000252     0.000450     YES
 RMS     Force            0.000219     0.000300     YES
 Maximum Displacement     0.000392     0.001800     YES
 RMS     Displacement     0.000357     0.001200     YES
 Predicted change in Energy=-1.558799D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.2712         -DE/DX =    0.0002              !
 ! R2    R(1,3)                  1.2718         -DE/DX =   -0.0003              !
 ! A1    A(2,1,3)              115.6834         -DE/DX =    0.0002              !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.041906    0.000000   -0.062055
      2          8           0        0.059423    0.000000    1.209064
      3          8           0        1.180388    0.000000   -0.629009
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.271240   0.000000
     3  O    1.271840   2.152922   0.000000
 Stoichiometry    NO2(1-)
 Framework group  CS[SG(NO2)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 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    0.470811    0.000000
      2          8           0        1.076461   -0.205416    0.000000
      3          8           0       -1.076461   -0.206544    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    113.2828801     13.6335409     12.1690067

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A') (A') (A") (A') (A")
                 (A') (A')
       Virtual   (A") (A') (A') (A') (A') (A') (A") (A') (A') (A')
                 (A") (A") (A') (A') (A') (A") (A") (A') (A') (A")
                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A')
                 (A') (A') (A')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -18.86459 -18.86441 -14.18603  -0.85947  -0.69270
 Alpha  occ. eigenvalues --   -0.32232  -0.18703  -0.17361  -0.16831  -0.00599
 Alpha  occ. eigenvalues --    0.01865   0.05618
 Alpha virt. eigenvalues --    0.24237   0.55489   0.58914   0.90658   0.90859
 Alpha virt. eigenvalues --    0.92807   0.94463   1.12139   1.13715   1.17653
 Alpha virt. eigenvalues --    1.21279   1.22164   1.30857   1.50167   1.62947
 Alpha virt. eigenvalues --    1.71683   1.77011   1.77064   2.09118   2.11296
 Alpha virt. eigenvalues --    2.13111   2.13985   2.34683   2.50898   2.71857
 Alpha virt. eigenvalues --    2.74299   2.87837   2.94943   3.08663   3.18620
 Alpha virt. eigenvalues --    3.63440   3.88220   3.97476
          Condensed to atoms (all electrons):
               1          2          3
     1  N    6.568388   0.172564   0.172560
     2  O    0.172564   8.489569  -0.119164
     3  O    0.172560  -0.119164   8.490123
 Mulliken charges:
               1
     1  N    0.086488
     2  O   -0.542969
     3  O   -0.543519
 Sum of Mulliken charges =  -1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.086488
     2  O   -0.542969
     3  O   -0.543519
 Electronic spatial extent (au):  <R**2>=            118.2802
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0032    Y=              0.2631    Z=              0.0000  Tot=              0.2631
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -23.9210   YY=            -19.0133   ZZ=            -16.3904
   XY=             -0.0029   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -4.1461   YY=              0.7616   ZZ=              3.3845
   XY=             -0.0029   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0060  YYY=             -2.3106  ZZZ=              0.0000  XYY=              0.0030
  XXY=              0.6716  XXZ=              0.0000  XZZ=              0.0019  YZZ=             -0.3495
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -102.6098 YYYY=            -27.0285 ZZZZ=            -12.1080 XXXY=             -0.0247
 XXXZ=              0.0000 YYYX=             -0.0210 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -19.9677 XXZZ=            -17.5115 YYZZ=             -6.2035
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0070
 N-N= 6.234195617538D+01 E-N=-6.159342741348D+02  KE= 2.036068418565D+02
 Symmetry A'   KE= 1.953226472869D+02
 Symmetry A"   KE= 8.284194569602D+00
 B after Tr=     0.004898    0.000000   -0.008611
         Rot=    0.999998    0.000000    0.002095    0.000000 Ang=   0.24 deg.
 Final structure in terms of initial Z-matrix:
 N
 O,1,B1
 O,1,B2,2,A1
      Variables:
 B1=1.27123963
 B2=1.27184009
 A1=115.68336322
 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\N1O2(1-)\BESSELMAN\12-Apr-20
 18\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\O2N(-1) nitrite\\-
 1,1\N,0.0411361677,0.,-0.0601963921\O,0.0586531814,0.,1.2109225461\O,1
 .1796179125,0.,-0.6271501166\\Version=EM64L-G09RevD.01\State=1-A'\HF=-
 205.1203862\RMSD=1.562e-09\RMSF=1.826e-04\Dipole=-0.0890475,0.,-0.0527
 894\Quadrupole=-0.4231927,2.5162941,-2.0931014,0.,1.6220863,0.\PG=CS [
 SG(N1O2)]\\@


 TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS 
 BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE.

                              -- KONRAD LORENZ
 Job cpu time:       0 days  0 hours  1 minutes  8.9 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Thu Apr 12 21:21:57 2018.
 Link1:  Proceeding to internal job step number  2.
 --------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq
 --------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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-13362/254256/Gau-24273.chk"
 ---------------
 O2N(-1) nitrite
 ---------------
 Charge = -1 Multiplicity = 1
 Redundant internal coordinates found in file.
 N,0,0.0419062797,0.,-0.0620550712
 O,0,0.0594232934,0.,1.2090638669
 O,0,1.1803880245,0.,-0.6290087957
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.2712         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.2718         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              115.6834         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        0.041906    0.000000   -0.062055
      2          8           0        0.059423    0.000000    1.209064
      3          8           0        1.180388    0.000000   -0.629009
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  N    0.000000
     2  O    1.271240   0.000000
     3  O    1.271840   2.152922   0.000000
 Stoichiometry    NO2(1-)
 Framework group  CS[SG(NO2)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 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    0.470811    0.000000
      2          8           0        1.076461   -0.205416    0.000000
      3          8           0       -1.076461   -0.206544    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    113.2828801     13.6335409     12.1690067
 Standard basis: 6-31G(d) (6D, 7F)
 There are    33 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    12 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    33 symmetry adapted basis functions of A'  symmetry.
 There are    12 symmetry adapted basis functions of A"  symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        62.3419561754 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 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.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 NBasis=    45 RedAO= T EigKep=  7.96D-03  NBF=    33    12
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    33    12
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/254256/Gau-24273.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  (A') (A') (A') (A') (A') (A') (A') (A") (A') (A")
                 (A') (A')
       Virtual   (A") (A') (A') (A') (A') (A') (A") (A') (A') (A')
                 (A") (A") (A') (A') (A') (A") (A") (A') (A') (A")
                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A')
                 (A') (A') (A')
 Keep R1 ints in memory in symmetry-blocked form, NReq=1428981.
 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(RB3LYP) =  -205.120386198     A.U. after    1 cycles
            NFock=  1  Conv=0.14D-09     -V/T= 2.0074
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    45
 NBasis=    45 NAE=    12 NBE=    12 NFC=     0 NFV=     0
 NROrb=     45 NOA=    12 NOB=    12 NVA=    33 NVB=    33
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 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=1403043.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
      9 vectors produced by pass  0 Test12= 3.30D-15 8.33D-09 XBig12= 3.89D+01 5.64D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 3.30D-15 8.33D-09 XBig12= 1.55D+01 1.32D+00.
      9 vectors produced by pass  2 Test12= 3.30D-15 8.33D-09 XBig12= 6.05D-02 9.85D-02.
      9 vectors produced by pass  3 Test12= 3.30D-15 8.33D-09 XBig12= 9.25D-04 1.48D-02.
      9 vectors produced by pass  4 Test12= 3.30D-15 8.33D-09 XBig12= 8.19D-06 1.66D-03.
      9 vectors produced by pass  5 Test12= 3.30D-15 8.33D-09 XBig12= 1.26D-08 4.16D-05.
      5 vectors produced by pass  6 Test12= 3.30D-15 8.33D-09 XBig12= 1.53D-11 1.04D-06.
      2 vectors produced by pass  7 Test12= 3.30D-15 8.33D-09 XBig12= 1.28D-14 3.69D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 6.66D-16
 Solved reduced A of dimension    61 with     9 vectors.
 Isotropic polarizability for W=    0.000000       14.00 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  (A') (A') (A') (A') (A') (A') (A') (A") (A') (A")
                 (A') (A')
       Virtual   (A") (A') (A') (A') (A') (A') (A") (A') (A') (A')
                 (A") (A") (A') (A') (A') (A") (A") (A') (A') (A")
                 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A')
                 (A') (A') (A')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -18.86459 -18.86441 -14.18603  -0.85947  -0.69270
 Alpha  occ. eigenvalues --   -0.32232  -0.18703  -0.17361  -0.16831  -0.00599
 Alpha  occ. eigenvalues --    0.01865   0.05618
 Alpha virt. eigenvalues --    0.24237   0.55489   0.58914   0.90658   0.90859
 Alpha virt. eigenvalues --    0.92807   0.94463   1.12139   1.13715   1.17653
 Alpha virt. eigenvalues --    1.21279   1.22164   1.30857   1.50167   1.62947
 Alpha virt. eigenvalues --    1.71683   1.77011   1.77064   2.09118   2.11296
 Alpha virt. eigenvalues --    2.13111   2.13985   2.34683   2.50898   2.71857
 Alpha virt. eigenvalues --    2.74299   2.87837   2.94943   3.08663   3.18620
 Alpha virt. eigenvalues --    3.63440   3.88220   3.97476
          Condensed to atoms (all electrons):
               1          2          3
     1  N    6.568388   0.172564   0.172560
     2  O    0.172564   8.489569  -0.119164
     3  O    0.172560  -0.119164   8.490123
 Mulliken charges:
               1
     1  N    0.086488
     2  O   -0.542969
     3  O   -0.543519
 Sum of Mulliken charges =  -1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.086488
     2  O   -0.542969
     3  O   -0.543519
 APT charges:
               1
     1  N    0.530752
     2  O   -0.765256
     3  O   -0.765495
 Sum of APT charges =  -1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  N    0.530752
     2  O   -0.765256
     3  O   -0.765495
 Electronic spatial extent (au):  <R**2>=            118.2802
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0032    Y=              0.2631    Z=              0.0000  Tot=              0.2631
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -23.9210   YY=            -19.0133   ZZ=            -16.3904
   XY=             -0.0029   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -4.1461   YY=              0.7616   ZZ=              3.3845
   XY=             -0.0029   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0060  YYY=             -2.3106  ZZZ=              0.0000  XYY=              0.0030
  XXY=              0.6716  XXZ=              0.0000  XZZ=              0.0019  YZZ=             -0.3495
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -102.6098 YYYY=            -27.0285 ZZZZ=            -12.1080 XXXY=             -0.0247
 XXXZ=              0.0000 YYYX=             -0.0210 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -19.9677 XXZZ=            -17.5115 YYZZ=             -6.2035
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0070
 N-N= 6.234195617538D+01 E-N=-6.159342741619D+02  KE= 2.036068418750D+02
 Symmetry A'   KE= 1.953226473015D+02
 Symmetry A"   KE= 8.284194573460D+00
  Exact polarizability:  23.546   0.010  10.446   0.000   0.000   8.005
 Approx polarizability:  51.185   0.029  15.352   0.000   0.000  11.435
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 CoulSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 Full mass-weighted force constant matrix:
 Low frequencies ---  -17.7190  -11.9821   -0.0015   -0.0014   -0.0011   24.2155
 Low frequencies ---  792.8590 1339.0864 1377.6539
 Diagonal vibrational polarizability:
        6.2276238       0.5441817       0.0000000
 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
                     A'                     A'                     A'
 Frequencies --    792.8589              1339.0864              1377.6539
 Red. masses --     15.6142                14.6973                14.8849
 Frc consts  --      5.7831                15.5276                16.6448
 IR Inten    --      6.9766               414.4289                17.8774
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.00  -0.44   0.00     0.81   0.03   0.00    -0.03   0.75   0.00
     2   8     0.61   0.19   0.00    -0.34   0.21   0.00     0.35  -0.33   0.00
     3   8    -0.61   0.19   0.00    -0.37  -0.23   0.00    -0.33  -0.32   0.00

 -------------------
 - 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 --           15.931279        132.375090        148.306369
           X                   1.000000         -0.000596          0.000000
           Y                   0.000596          1.000000          0.000000
           Z                   0.000000          0.000000          1.000000
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      5.43671     0.65431     0.58402
 Rotational constants (GHZ):         113.28288    13.63354    12.16901
 Zero-point vibrational energy      20992.1 (Joules/Mol)
                                    5.01722 (Kcal/Mol)
 Vibrational temperatures:   1140.75  1926.64  1982.13
          (Kelvin)
 
 Zero-point correction=                           0.007995 (Hartree/Particle)
 Thermal correction to Energy=                    0.010926
 Thermal correction to Enthalpy=                  0.011870
 Thermal correction to Gibbs Free Energy=        -0.015704
 Sum of electronic and zero-point Energies=           -205.112391
 Sum of electronic and thermal Energies=              -205.109460
 Sum of electronic and thermal Enthalpies=            -205.108516
 Sum of electronic and thermal Free Energies=         -205.136090
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    6.856              6.868             58.034
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             37.403
 Rotational               0.889              2.981             20.375
 Vibrational              5.079              0.907              0.256
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.167152D+08          7.223112         16.631830
 Total V=0       0.795717D+11         10.900758         25.099924
 Vib (Bot)       0.215360D-03         -3.666834         -8.443197
 Vib (V=0)       0.102521D+01          0.010812          0.024896
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.122600D+08          7.088491         16.321855
 Rotational      0.633074D+04          3.801455          8.753173
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000333239    0.000000000   -0.000259966
      2        8          -0.000073860    0.000000000    0.000216162
      3        8          -0.000259379    0.000000000    0.000043804
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000333239 RMS     0.000182577
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000251780 RMS     0.000218784
 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
           R1           0.53482
           R2           0.12211   0.53253
           A1           0.05521   0.05519   0.59514
 ITU=  0
     Eigenvalues ---    0.41156   0.54171   0.70921
 Angle between quadratic step and forces=   7.51 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00036423 RMS(Int)=  0.00000004
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.43D-15 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.40229   0.00022   0.00000   0.00051   0.00051   2.40281
    R2        2.40343  -0.00025   0.00000  -0.00062  -0.00062   2.40281
    A1        2.01906   0.00018   0.00000   0.00032   0.00032   2.01938
         Item               Value     Threshold  Converged?
 Maximum Force            0.000252     0.000450     YES
 RMS     Force            0.000219     0.000300     YES
 Maximum Displacement     0.000408     0.001800     YES
 RMS     Displacement     0.000364     0.001200     YES
 Predicted change in Energy=-1.629469D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.2712         -DE/DX =    0.0002              !
 ! R2    R(1,3)                  1.2718         -DE/DX =   -0.0003              !
 ! A1    A(2,1,3)              115.6834         -DE/DX =    0.0002              !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\N1O2(1-)\BESSELMAN\12-Apr-20
 18\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 
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 Any fool can criticize, condemn, and complain -- and most do.
 -- Dale Carnegie
 Job cpu time:       0 days  0 hours  0 minutes 23.4 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Thu Apr 12 21:22:00 2018.