Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09
 Initial command:
 /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110069/Gau-3589.inp" -scrdir="/scratch/webmo-13362/110069/"
 Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID=      3590.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
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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
                22-Apr-2017 
 ******************************************
 %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;
 -------
 O2S opt
 -------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 S
 O                    1    B1
 O                    1    B2       2    A1
       Variables:
  B1                    1.4875                   
  B2                    1.75                     
  A1                  120.                       
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4875         estimate D2E/DX2                !
 ! R2    R(1,3)                  1.75           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         16           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.487500
      3          8           0        1.515544    0.000000   -0.875000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.487500   0.000000
     3  O    1.750000   2.806828   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 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         16           0        0.000000    0.408659    0.000000
      2          8           0        1.379129   -0.148710    0.000000
      3          8           0       -1.379129   -0.668608    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     49.3335252      7.9657682      6.8583642
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy        96.3075108929 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.
 NBasis=    49 RedAO= T EigKep=  1.97D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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') (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=1649560.
 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     3 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -548.534991036     A.U. after   16 cycles
            NFock= 16  Conv=0.59D-08     -V/T= 2.0057

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (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 --  -89.08967 -19.24090 -19.21220  -8.12927  -6.09281
 Alpha  occ. eigenvalues --   -6.09223  -6.08841  -1.11151  -0.96258  -0.67904
 Alpha  occ. eigenvalues --   -0.48652  -0.47123  -0.46947  -0.34129  -0.33302
 Alpha  occ. eigenvalues --   -0.31596
 Alpha virt. eigenvalues --   -0.17231  -0.03855   0.02340   0.22905   0.29433
 Alpha virt. eigenvalues --    0.29892   0.36156   0.60923   0.62909   0.64226
 Alpha virt. eigenvalues --    0.73383   0.76533   0.89565   0.92762   0.95982
 Alpha virt. eigenvalues --    0.97514   0.98507   1.06514   1.21500   1.32694
 Alpha virt. eigenvalues --    1.73059   1.73714   1.78822   1.79090   1.81314
 Alpha virt. eigenvalues --    1.85464   1.95507   2.03327   2.29602   2.65529
 Alpha virt. eigenvalues --    3.48500   3.54073   3.88256
          Condensed to atoms (all electrons):
               1          2          3
     1  S   14.717852   0.235989   0.202394
     2  O    0.235989   8.167430  -0.020791
     3  O    0.202394  -0.020791   8.279532
 Mulliken charges:
               1
     1  S    0.843764
     2  O   -0.382628
     3  O   -0.461136
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  S    0.843764
     2  O   -0.382628
     3  O   -0.461136
 Electronic spatial extent (au):  <R**2>=            184.4854
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.5373    Y=              2.1351    Z=              0.0000  Tot=              2.2016
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -27.3434   YY=            -22.6804   ZZ=            -21.0828
   XY=             -0.9297   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.6412   YY=              1.0218   ZZ=              2.6194
   XY=             -0.9297   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              1.5408  YYY=              0.4457  ZZZ=              0.0000  XYY=              1.1626
  XXY=              1.6952  XXZ=              0.0000  XZZ=              0.4687  YZZ=             -0.0462
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -151.5279 YYYY=            -48.2329 ZZZZ=            -18.9948 XXXY=            -12.7234
 XXXZ=              0.0000 YYYX=            -12.1807 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -32.2313 XXZZ=            -26.7106 YYZZ=            -10.9617
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -3.8389
 N-N= 9.630751089287D+01 E-N=-1.492283377192D+03  KE= 5.454088542696D+02
 Symmetry A'   KE= 5.018309534340D+02
 Symmetry A"   KE= 4.357790083557D+01
 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       16           0.116291441    0.000000000   -0.047939230
      2        8           0.004400646    0.000000000   -0.026082210
      3        8          -0.120692087    0.000000000    0.074021440
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.120692087 RMS     0.063741901

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.141536193 RMS     0.083399127
 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           0.80970
           R2           0.00000   0.30487
           A1           0.00000   0.00000   0.25000
 ITU=  0
     Eigenvalues ---    0.25000   0.30487   0.80970
 RFO step:  Lambda=-5.66910572D-02 EMin= 2.50000000D-01
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.760
 Iteration  1 RMS(Cart)=  0.10903499 RMS(Int)=  0.05683131
 Iteration  2 RMS(Cart)=  0.04427896 RMS(Int)=  0.00010129
 Iteration  3 RMS(Cart)=  0.00012382 RMS(Int)=  0.00000001
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 8.01D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.81097  -0.02608   0.00000  -0.02288  -0.02288   2.78809
    R2        3.30702  -0.14154   0.00000  -0.29754  -0.29754   3.00948
    A1        2.09440  -0.01240   0.00000  -0.03072  -0.03072   2.06367
         Item               Value     Threshold  Converged?
 Maximum Force            0.141536     0.000450     NO 
 RMS     Force            0.083399     0.000300     NO 
 Maximum Displacement     0.157248     0.001800     NO 
 RMS     Displacement     0.151753     0.001200     NO 
 Predicted change in Energy=-2.926526D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.037054    0.000000   -0.035551
      2          8           0        0.039898    0.000000    1.439839
      3          8           0        1.438592    0.000000   -0.791788
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.475393   0.000000
     3  O    1.592546   2.633724   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 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         16           0        0.000000    0.394452    0.000000
      2          8           0        1.311927   -0.280553    0.000000
      3          8           0       -1.311927   -0.508350    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     51.2481287      9.0952870      7.7243960
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       101.3010169606 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.
 NBasis=    49 RedAO= T EigKep=  1.86D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/110069/Gau-3590.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999099    0.000000    0.000000    0.042441 Ang=   4.86 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (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= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=1649560.
 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) =  -548.573201572     A.U. after   14 cycles
            NFock= 14  Conv=0.38D-08     -V/T= 2.0054
 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       16           0.089063052    0.000000000   -0.034737484
      2        8          -0.000116807    0.000000000   -0.013255420
      3        8          -0.088946245    0.000000000    0.047992904
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.089063052 RMS     0.046582535

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.101083026 RMS     0.058858815
 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= -3.82D-02 DEPred=-2.93D-02 R= 1.31D+00
 TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
 Trust test= 1.31D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.81025
           R2          -0.01993   0.13597
           A1           0.00751   0.01467   0.26022
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.13363   0.26188   0.81093
 RFO step:  Lambda=-1.26279723D-03 EMin= 1.33634131D-01
 Quartic linear search produced a step of  0.87200.
 Iteration  1 RMS(Cart)=  0.08610837 RMS(Int)=  0.04704410
 Iteration  2 RMS(Cart)=  0.03748510 RMS(Int)=  0.00009402
 Iteration  3 RMS(Cart)=  0.00011396 RMS(Int)=  0.00000001
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.67D-16 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.78809  -0.01324  -0.01995   0.00235  -0.01760   2.77049
    R2        3.00948  -0.10108  -0.25946  -0.02188  -0.28134   2.72814
    A1        2.06367   0.00014  -0.02679   0.06865   0.04186   2.10553
         Item               Value     Threshold  Converged?
 Maximum Force            0.101083     0.000450     NO 
 RMS     Force            0.058859     0.000300     NO 
 Maximum Displacement     0.133963     0.001800     NO 
 RMS     Displacement     0.121604     0.001200     NO 
 Predicted change in Energy=-2.321927D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.100091    0.000000   -0.053915
      2          8           0        0.047752    0.000000    1.411230
      3          8           0        1.367702    0.000000   -0.744816
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.466080   0.000000
     3  O    1.443670   2.528004   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 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         16           0        0.000000    0.360238    0.000000
      2          8           0        1.263799   -0.382864    0.000000
      3          8           0       -1.263799   -0.337612    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     60.9092340      9.8874164      8.5065459
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       106.5164969663 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.
 NBasis=    49 RedAO= T EigKep=  1.75D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/110069/Gau-3590.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999004    0.000000    0.000000    0.044624 Ang=   5.12 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (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= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=1649560.
 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) =  -548.586882112     A.U. after   14 cycles
            NFock= 14  Conv=0.42D-08     -V/T= 2.0048
 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       16          -0.026590770    0.000000000    0.011988641
      2        8           0.003422002    0.000000000   -0.003155385
      3        8           0.023168767    0.000000000   -0.008833256
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.026590770 RMS     0.012855095

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.024575203 RMS     0.015253182
 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= -1.37D-02 DEPred=-2.32D-02 R= 5.89D-01
 TightC=F SS=  1.41D+00  RLast= 2.85D-01 DXNew= 8.4853D-01 8.5493D-01
 Trust test= 5.89D-01 RLast= 2.85D-01 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.80491
           R2          -0.01404   0.44831
           A1           0.00612   0.00527   0.25927
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.25904   0.44792   0.80552
 RFO step:  Lambda=-2.03763629D-04 EMin= 2.59041773D-01
 Quartic linear search produced a step of -0.13880.
 Iteration  1 RMS(Cart)=  0.02471204 RMS(Int)=  0.00030800
 Iteration  2 RMS(Cart)=  0.00034775 RMS(Int)=  0.00000002
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 5.16D-16 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.77049  -0.00328   0.00244  -0.00623  -0.00378   2.76670
    R2        2.72814   0.02458   0.03905  -0.00139   0.03766   2.76580
    A1        2.10553  -0.00913  -0.00581  -0.02557  -0.03138   2.07416
         Item               Value     Threshold  Converged?
 Maximum Force            0.024575     0.000450     NO 
 RMS     Force            0.015253     0.000300     NO 
 Maximum Displacement     0.033594     0.001800     NO 
 RMS     Displacement     0.024843     0.001200     NO 
 Predicted change in Energy=-7.764409D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.082313    0.000000   -0.055964
      2          8           0        0.056699    0.000000    1.407889
      3          8           0        1.376532    0.000000   -0.739424
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.464077   0.000000
     3  O    1.463598   2.520498   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 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         16           0        0.000000    0.372355    0.000000
      2          8           0        1.260249   -0.372825    0.000000
      3          8           0       -1.260249   -0.371884    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     56.9877974      9.9470074      8.4688085
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       105.9807542842 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.
 NBasis=    49 RedAO= T EigKep=  1.75D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/110069/Gau-3590.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999972    0.000000    0.000000   -0.007501 Ang=  -0.86 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (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= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=1649560.
 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) =  -548.587459608     A.U. after   13 cycles
            NFock= 13  Conv=0.40D-08     -V/T= 2.0049
 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       16           0.000768549    0.000000000    0.001040129
      2        8          -0.000632148    0.000000000   -0.000388681
      3        8          -0.000136401    0.000000000   -0.000651447
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001040129 RMS     0.000544284

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001768470 RMS     0.001049426
 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= -5.77D-04 DEPred=-7.76D-04 R= 7.44D-01
 TightC=F SS=  1.41D+00  RLast= 4.92D-02 DXNew= 1.4270D+00 1.4749D-01
 Trust test= 7.44D-01 RLast= 4.92D-02 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.79151
           R2           0.00021   0.60441
           A1          -0.00272  -0.05198   0.28515
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.27689   0.61266   0.79152
 RFO step:  Lambda=-9.97025959D-06 EMin= 2.76885918D-01
 Quartic linear search produced a step of -0.03902.
 Iteration  1 RMS(Cart)=  0.00525317 RMS(Int)=  0.00001178
 Iteration  2 RMS(Cart)=  0.00001039 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.22D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.76670  -0.00038   0.00015  -0.00060  -0.00045   2.76625
    R2        2.76580   0.00018  -0.00147   0.00227   0.00080   2.76660
    A1        2.07416   0.00177   0.00122   0.00523   0.00645   2.08061
         Item               Value     Threshold  Converged?
 Maximum Force            0.001768     0.000450     NO 
 RMS     Force            0.001049     0.000300     NO 
 Maximum Displacement     0.005431     0.001800     NO 
 RMS     Displacement     0.005249     0.001200     NO 
 Predicted change in Energy=-5.778624D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.084479    0.000000   -0.054364
      2          8           0        0.054262    0.000000    1.409162
      3          8           0        1.376803    0.000000   -0.742298
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.463839   0.000000
     3  O    1.464019   2.525450   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 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         16           0        0.000000    0.370342    0.000000
      2          8           0        1.262725   -0.370164    0.000000
      3          8           0       -1.262725   -0.370521    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     57.6088141      9.9080421      8.4540452
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       105.9486308105 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.
 NBasis=    49 RedAO= T EigKep=  1.75D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/110069/Gau-3590.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000   -0.000219 Ang=  -0.03 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (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=1649560.
 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) =  -548.587463324     A.U. after    8 cycles
            NFock=  8  Conv=0.54D-08     -V/T= 2.0049
 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       16           0.000061291    0.000000000   -0.000176737
      2        8           0.000230517    0.000000000   -0.000234456
      3        8          -0.000291808    0.000000000    0.000411193
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000411193 RMS     0.000210114

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000624492 RMS     0.000465629
 Search for a local minimum.
 Step number   5 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3    4    5
 DE= -3.72D-06 DEPred=-5.78D-06 R= 6.43D-01
 TightC=F SS=  1.41D+00  RLast= 6.52D-03 DXNew= 1.4270D+00 1.9557D-02
 Trust test= 6.43D-01 RLast= 6.52D-03 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.76462
           R2           0.00515   0.64697
           A1           0.03124   0.01891   0.37058
 ITU=  1  1  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.36691   0.64782   0.76745
 RFO step:  Lambda=-2.23397513D-07 EMin= 3.66906387D-01
 Quartic linear search produced a step of -0.26806.
 Iteration  1 RMS(Cart)=  0.00149369 RMS(Int)=  0.00000077
 Iteration  2 RMS(Cart)=  0.00000062 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.61D-16 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.76625  -0.00024   0.00012  -0.00036  -0.00024   2.76601
    R2        2.76660  -0.00045  -0.00021  -0.00043  -0.00065   2.76595
    A1        2.08061  -0.00062  -0.00173   0.00009  -0.00164   2.07897
         Item               Value     Threshold  Converged?
 Maximum Force            0.000624     0.000450     NO 
 RMS     Force            0.000466     0.000300     NO 
 Maximum Displacement     0.001642     0.001800     YES
 RMS     Displacement     0.001494     0.001200     NO 
 Predicted change in Energy=-6.843019D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.084000    0.000000   -0.054747
      2          8           0        0.054945    0.000000    1.408676
      3          8           0        1.376600    0.000000   -0.741429
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.463711   0.000000
     3  O    1.463677   2.523831   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 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         16           0        0.000000    0.370799    0.000000
      2          8           0        1.261916   -0.370833    0.000000
      3          8           0       -1.261916   -0.370765    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     57.4669673      9.9207512      8.4602284
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       105.9720960134 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.
 NBasis=    49 RedAO= T EigKep=  1.75D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/110069/Gau-3590.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000072 Ang=   0.01 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (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=1649560.
 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) =  -548.587464022     A.U. after    8 cycles
            NFock=  8  Conv=0.15D-08     -V/T= 2.0049
 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       16           0.000009194    0.000000000    0.000046350
      2        8           0.000001896    0.000000000   -0.000053139
      3        8          -0.000011090    0.000000000    0.000006789
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000053139 RMS     0.000024105

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000053175 RMS     0.000031627
 Search for a local minimum.
 Step number   6 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6
 DE= -6.98D-07 DEPred=-6.84D-07 R= 1.02D+00
 Trust test= 1.02D+00 RLast= 1.78D-03 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.72958
           R2          -0.00551   0.64906
           A1           0.00819   0.01161   0.37452
 ITU=  0  1  1  1
     Eigenvalues ---    0.37383   0.64922   0.73011
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5
 RFO step:  Lambda= 0.00000000D+00.
 DidBck=F Rises=F RFO-DIIS coefs:    1.01851   -0.01851
 Iteration  1 RMS(Cart)=  0.00003870 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.60D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.76601  -0.00005   0.00000  -0.00007  -0.00007   2.76594
    R2        2.76595  -0.00001  -0.00001  -0.00001  -0.00002   2.76593
    A1        2.07897   0.00000  -0.00003   0.00003   0.00000   2.07897
         Item               Value     Threshold  Converged?
 Maximum Force            0.000053     0.000450     YES
 RMS     Force            0.000032     0.000300     YES
 Maximum Displacement     0.000051     0.001800     YES
 RMS     Displacement     0.000039     0.001200     YES
 Predicted change in Energy=-2.078219D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4637         -DE/DX =   -0.0001              !
 ! R2    R(1,3)                  1.4637         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              119.1165         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.084000    0.000000   -0.054747
      2          8           0        0.054945    0.000000    1.408676
      3          8           0        1.376600    0.000000   -0.741429
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.463711   0.000000
     3  O    1.463677   2.523831   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 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         16           0        0.000000    0.370799    0.000000
      2          8           0        1.261916   -0.370833    0.000000
      3          8           0       -1.261916   -0.370765    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     57.4669673      9.9207512      8.4602284

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (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 --  -89.08315 -19.21146 -19.21146  -8.12306  -6.08686
 Alpha  occ. eigenvalues --   -6.08672  -6.08153  -1.13818  -1.04701  -0.64399
 Alpha  occ. eigenvalues --   -0.49079  -0.48958  -0.48736  -0.36622  -0.35417
 Alpha  occ. eigenvalues --   -0.33015
 Alpha virt. eigenvalues --   -0.13295   0.04735   0.06803   0.23845   0.28661
 Alpha virt. eigenvalues --    0.32723   0.39490   0.65018   0.65443   0.65453
 Alpha virt. eigenvalues --    0.76731   0.78947   0.92173   0.94278   0.99013
 Alpha virt. eigenvalues --    0.99170   1.02725   1.13847   1.24184   1.29482
 Alpha virt. eigenvalues --    1.74005   1.74808   1.75586   1.77051   1.85660
 Alpha virt. eigenvalues --    1.96834   2.02310   2.18635   2.63508   2.76092
 Alpha virt. eigenvalues --    3.55813   3.58262   3.89243
          Condensed to atoms (all electrons):
               1          2          3
     1  S   14.666582   0.257372   0.257381
     2  O    0.257372   8.189050  -0.037078
     3  O    0.257381  -0.037078   8.189018
 Mulliken charges:
               1
     1  S    0.818665
     2  O   -0.409344
     3  O   -0.409321
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  S    0.818665
     2  O   -0.409344
     3  O   -0.409321
 Electronic spatial extent (au):  <R**2>=            158.5606
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0001    Y=              1.7768    Z=              0.0000  Tot=              1.7768
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -26.7723   YY=            -22.3878   ZZ=            -20.5961
   XY=              0.0001   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.5203   YY=              0.8642   ZZ=              2.6560
   XY=              0.0001   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0003  YYY=             -0.5665  ZZZ=              0.0000  XYY=             -0.0002
  XXY=              1.5388  XXZ=              0.0000  XZZ=             -0.0001  YZZ=             -0.1194
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -129.6384 YYYY=            -39.4503 ZZZZ=            -18.0053 XXXY=              0.0015
 XXXZ=              0.0000 YYYX=              0.0014 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -27.1400 XXZZ=            -23.1456 YYZZ=             -9.3866
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0005
 N-N= 1.059720960134D+02 E-N=-1.511893372803D+03  KE= 5.459049826477D+02
 Symmetry A'   KE= 5.022845635228D+02
 Symmetry A"   KE= 4.362041912495D+01
 B after Tr=    -0.041744    0.000000    0.031848
         Rot=    0.999992    0.000000   -0.003954    0.000000 Ang=  -0.45 deg.
 Final structure in terms of initial Z-matrix:
 S
 O,1,B1
 O,1,B2,2,A1
      Variables:
 B1=1.46371092
 B2=1.46367668
 A1=119.11648148
 1\1\GINC-COMPUTE-0-9\FOpt\RB3LYP\6-31G(d)\O2S1\BESSELMAN\22-Apr-2017\0
 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\O2S opt\\0,1\S,0.08508
 97392,0.,-0.057913269\O,0.0560347224,0.,1.4055092446\O,1.3776904482,0.
 ,-0.7445957456\\Version=EM64L-G09RevD.01\State=1-A'\HF=-548.587464\RMS
 D=1.467e-09\RMSF=2.410e-05\Dipole=-0.5954978,0.,-0.3661187\Quadrupole=
 -0.2513791,1.974676,-1.7232969,0.,1.4542631,0.\PG=CS [SG(O2S1)]\\@


 WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS.
 WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO...
 AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY
 Job cpu time:       0 days  0 hours  1 minutes 35.4 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Sat Apr 22 11:02:20 2017.
 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-13362/110069/Gau-3590.chk"
 -------
 O2S opt
 -------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 S,0,0.0839995882,0.,-0.054746679
 O,0,0.0549445713,0.,1.4086758346
 O,0,1.3766002971,0.,-0.7414291556
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4637         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.4637         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              119.1165         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         16           0        0.084000    0.000000   -0.054747
      2          8           0        0.054945    0.000000    1.408676
      3          8           0        1.376600    0.000000   -0.741429
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.463711   0.000000
     3  O    1.463677   2.523831   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 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         16           0        0.000000    0.370799    0.000000
      2          8           0        1.261916   -0.370833    0.000000
      3          8           0       -1.261916   -0.370765    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     57.4669673      9.9207512      8.4602284
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       105.9720960134 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.
 NBasis=    49 RedAO= T EigKep=  1.75D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/110069/Gau-3590.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") (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=1649560.
 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) =  -548.587464022     A.U. after    1 cycles
            NFock=  1  Conv=0.15D-08     -V/T= 2.0049
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    49
 NBasis=    49 NAE=    16 NBE=    16 NFC=     0 NFV=     0
 NROrb=     49 NOA=    16 NOB=    16 NVA=    33 NVB=    33
 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=1622443.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
      9 vectors produced by pass  0 Test12= 4.40D-15 8.33D-09 XBig12= 5.92D+01 6.44D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 4.40D-15 8.33D-09 XBig12= 2.30D+01 2.02D+00.
      9 vectors produced by pass  2 Test12= 4.40D-15 8.33D-09 XBig12= 5.41D-01 3.29D-01.
      9 vectors produced by pass  3 Test12= 4.40D-15 8.33D-09 XBig12= 2.08D-02 7.81D-02.
      9 vectors produced by pass  4 Test12= 4.40D-15 8.33D-09 XBig12= 1.41D-04 5.98D-03.
      9 vectors produced by pass  5 Test12= 4.40D-15 8.33D-09 XBig12= 3.89D-07 2.01D-04.
      5 vectors produced by pass  6 Test12= 4.40D-15 8.33D-09 XBig12= 4.63D-10 6.64D-06.
      2 vectors produced by pass  7 Test12= 4.40D-15 8.33D-09 XBig12= 3.54D-13 2.61D-07.
 InvSVY:  IOpt=1 It=  1 EMax= 5.55D-16
 Solved reduced A of dimension    61 with     9 vectors.
 Isotropic polarizability for W=    0.000000       19.38 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") (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 --  -89.08315 -19.21146 -19.21146  -8.12306  -6.08686
 Alpha  occ. eigenvalues --   -6.08672  -6.08153  -1.13818  -1.04701  -0.64399
 Alpha  occ. eigenvalues --   -0.49079  -0.48958  -0.48736  -0.36622  -0.35417
 Alpha  occ. eigenvalues --   -0.33015
 Alpha virt. eigenvalues --   -0.13295   0.04735   0.06803   0.23845   0.28661
 Alpha virt. eigenvalues --    0.32723   0.39490   0.65018   0.65443   0.65453
 Alpha virt. eigenvalues --    0.76731   0.78947   0.92173   0.94278   0.99013
 Alpha virt. eigenvalues --    0.99170   1.02725   1.13847   1.24184   1.29482
 Alpha virt. eigenvalues --    1.74005   1.74808   1.75586   1.77051   1.85660
 Alpha virt. eigenvalues --    1.96834   2.02310   2.18635   2.63508   2.76092
 Alpha virt. eigenvalues --    3.55813   3.58262   3.89243
          Condensed to atoms (all electrons):
               1          2          3
     1  S   14.666582   0.257372   0.257381
     2  O    0.257372   8.189050  -0.037078
     3  O    0.257381  -0.037078   8.189018
 Mulliken charges:
               1
     1  S    0.818665
     2  O   -0.409344
     3  O   -0.409321
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  S    0.818665
     2  O   -0.409344
     3  O   -0.409321
 APT charges:
               1
     1  S    1.032524
     2  O   -0.516262
     3  O   -0.516262
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  S    1.032524
     2  O   -0.516262
     3  O   -0.516262
 Electronic spatial extent (au):  <R**2>=            158.5606
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0001    Y=              1.7768    Z=              0.0000  Tot=              1.7768
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -26.7723   YY=            -22.3878   ZZ=            -20.5961
   XY=              0.0001   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.5203   YY=              0.8642   ZZ=              2.6560
   XY=              0.0001   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0003  YYY=             -0.5665  ZZZ=              0.0000  XYY=             -0.0002
  XXY=              1.5388  XXZ=              0.0000  XZZ=             -0.0001  YZZ=             -0.1194
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -129.6384 YYYY=            -39.4503 ZZZZ=            -18.0053 XXXY=              0.0015
 XXXZ=              0.0000 YYYX=              0.0014 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -27.1400 XXZZ=            -23.1456 YYZZ=             -9.3866
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0005
 N-N= 1.059720960134D+02 E-N=-1.511893372827D+03  KE= 5.459049826501D+02
 Symmetry A'   KE= 5.022845635290D+02
 Symmetry A"   KE= 4.362041912104D+01
  Exact polarizability:  29.120  -0.001  15.920   0.000   0.000  13.097
 Approx polarizability:  73.241  -0.003  24.590   0.000   0.000  19.615
 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 ---  -30.8327  -10.1053   -8.1289    0.0020    0.0034    0.0051
 Low frequencies ---  502.0899 1140.0886 1337.0393
 Diagonal vibrational polarizability:
        2.4859231       4.1954865       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 --    502.0899              1140.0886              1337.0392
 Red. masses --     18.5519                18.0144                20.3274
 Frc consts  --      2.7555                13.7958                21.4102
 IR Inten    --     33.9343                27.6750               165.1364
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  16     0.00   0.40   0.00     0.00   0.36   0.00     0.52   0.00   0.00
     2   8    -0.51  -0.40   0.00     0.56  -0.36   0.00    -0.52   0.31   0.00
     3   8     0.51  -0.40   0.00    -0.56  -0.36   0.00    -0.52  -0.31   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number 16 and mass  31.97207
 Atom     2 has atomic number  8 and mass  15.99491
 Atom     3 has atomic number  8 and mass  15.99491
 Molecular mass:    63.96190 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --    31.40485 181.91578 213.32063
           X            1.00000   0.00003   0.00000
           Y           -0.00003   1.00000   0.00000
           Z            0.00000   0.00000   1.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      2.75798     0.47612     0.40603
 Rotational constants (GHZ):          57.46697     9.92075     8.46023
 Zero-point vibrational energy      17819.7 (Joules/Mol)
                                    4.25901 (Kcal/Mol)
 Warning -- explicit consideration of   1 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    722.39  1640.33  1923.70
          (Kelvin)
 
 Zero-point correction=                           0.006787 (Hartree/Particle)
 Thermal correction to Energy=                    0.009873
 Thermal correction to Enthalpy=                  0.010817
 Thermal correction to Gibbs Free Energy=        -0.018091
 Sum of electronic and zero-point Energies=           -548.580677
 Sum of electronic and thermal Energies=              -548.577591
 Sum of electronic and thermal Enthalpies=            -548.576647
 Sum of electronic and thermal Free Energies=         -548.605555
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    6.196              7.585             60.842
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             38.386
 Rotational               0.889              2.981             21.727
 Vibrational              4.418              1.624              0.729
 Vibration     1          0.857              1.245              0.653
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.209434D+09          8.321046         19.159917
 Total V=0       0.277278D+12         11.442915         26.348286
 Vib (Bot)       0.833513D-03         -3.079087         -7.089861
 Vib (Bot)    1  0.326730D+00         -0.485810         -1.118620
 Vib (V=0)       0.110352D+01          0.042782          0.098508
 Vib (V=0)    1  0.109729D+01          0.040321          0.092842
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.201065D+08          7.303337         16.816555
 Rotational      0.124967D+05          4.096796          9.433222
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000009218    0.000000000    0.000046314
      2        8           0.000001893    0.000000000   -0.000053114
      3        8          -0.000011112    0.000000000    0.000006800
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000053114 RMS     0.000024093
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000053150 RMS     0.000031617
 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           0.62232
           R2           0.00188   0.62246
           A1           0.02142   0.02142   0.36916
 ITU=  0
     Eigenvalues ---    0.36561   0.62051   0.62782
 Angle between quadratic step and forces=   2.39 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00004279 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 8.88D-16 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.76601  -0.00005   0.00000  -0.00009  -0.00009   2.76593
    R2        2.76595  -0.00001   0.00000  -0.00002  -0.00002   2.76593
    A1        2.07897   0.00000   0.00000   0.00000   0.00000   2.07897
         Item               Value     Threshold  Converged?
 Maximum Force            0.000053     0.000450     YES
 RMS     Force            0.000032     0.000300     YES
 Maximum Displacement     0.000057     0.001800     YES
 RMS     Displacement     0.000043     0.001200     YES
 Predicted change in Energy=-2.401954D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4637         -DE/DX =   -0.0001              !
 ! R2    R(1,3)                  1.4637         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              119.1165         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

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 SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES
 USING THE WRONG YARN.
 Job cpu time:       0 days  0 hours  0 minutes 32.6 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Sat Apr 22 11:02:24 2017.