 Entering Gaussian System, Link 0=g16
 Initial command:
 /N/soft/cle6/gaussian/g16/g16/l1.exe "/N/dc2/scratch/virgandh/Gau-4696.inp" -scrdir="/N/dc2/scratch/virgandh/"
 Entering Link 1 = /N/soft/cle6/gaussian/g16/g16/l1.exe PID=      4723.
  
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 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                14-Feb-2020 
 ******************************************
 %NProcShared=24
 Will use up to   24 processors via shared memory.
 -----------------------------
 #n B3LYP/6-31G(d) Opt SCF=XQC
 -----------------------------
 1/18=20,19=15,26=3,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,8=3,13=1,38=5/2,8;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,8=3,13=1,38=5/2,8;
 7//1,2,3,16;
 1/18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ---
 SO3
 ---
 Symbolic Z-matrix:
 Charge = -1 Multiplicity = 2
 S                     0.        0.       -0.0014 
 O                    -1.4376    0.83      0.0009 
 O                     1.4376    0.83      0.0009 
 O                     0.       -1.66      0.0009 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.66           estimate D2E/DX2                !
 ! R2    R(1,3)                  1.66           estimate D2E/DX2                !
 ! R3    R(1,4)                  1.66           estimate D2E/DX2                !
 ! A1    A(2,1,3)              119.9997         estimate D2E/DX2                !
 ! A2    A(2,1,4)              119.9998         estimate D2E/DX2                !
 ! A3    A(3,1,4)              119.9998         estimate D2E/DX2                !
 ! D1    D(2,1,4,3)           -179.725          estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000000    0.000000   -0.001400
      2          8           0       -1.437600    0.830000    0.000900
      3          8           0        1.437600    0.830000    0.000900
      4          8           0        0.000000   -1.660000    0.000900
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.660000   0.000000
     3  O    1.660000   2.875200   0.000000
     4  O    1.660002   2.875203   2.875203   0.000000
 This structure is nearly, but not quite of a higher symmetry.
 Consider Symm=Loose if the higher symmetry is desired.
 Stoichiometry    O3S(1-,2)
 Framework group  CS[SG(OS),X(O2)]
 Deg. of freedom     4
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.001380    0.000000    0.000000
      2          8           0       -0.000920   -0.830000    1.437600
      3          8           0       -0.000920   -0.830000   -1.437600
      4          8           0       -0.000920    1.660000   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           7.6441374           7.6441143           3.8220688
 Standard basis: 6-31G(d) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    24 symmetry adapted basis functions of A"  symmetry.
    64 basis functions,   136 primitive gaussians,    64 cartesian basis functions
    21 alpha electrons       20 beta electrons
       nuclear repulsion energy       157.7494022895 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    3 SFac= 1.78D+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=    64 RedAO= T EigKep=  1.37D-02  NBF=    40    24
 NBsUse=    64 1.00D-06 EigRej= -1.00D+00 NBFU=    40    24
 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (A') (A") (A') (A') (A') (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') (A") (A") (A') (A') (A') (A") (A')
                 (A") (A') (A')
 Beta  Orbitals:
       Occupied  (A') (A") (A') (A') (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') (A') (A") (A") (A') (A') (A') (A")
                 (A') (A") (A') (A')
 The electronic state of the initial guess is 2-A'.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=23490080.
 Requested convergence on RMS density matrix=1.00D-08 within  32 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.
 Failed to achieve initial convergence to 1.0D-08 in 10 cycles.
 Switch to full accuracy anyway.
 >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(UB3LYP) =  -623.741545875     A.U. after   33 cycles
            NFock= 32  Conv=0.19D-02     -V/T= 2.0059
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7631 S= 0.5065
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7631,   after     0.7501
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=23490480.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  2 and  3.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.13D-04 Max=5.73D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.99D-04 Max=6.83D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.92D-04 Max=4.26D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=5.93D-05 Max=1.13D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.09D-04 Max=1.84D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=5.88D-05 Max=8.45D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.99D-05 Max=2.05D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.48D-06 Max=1.01D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.32D-06 Max=4.13D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=9.33D-07 Max=1.83D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=9.81D-08 Max=1.31D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.49D-08 Max=2.05D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.64D-09 Max=5.46D-08 NDo=     1
 LinEq1:  Iter= 13 NonCon=     0 RMS=1.80D-09 Max=4.22D-08 NDo=     1
 Linear equations converged to 4.223D-09 4.223D-08 after    13 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -8.73D-02 DF= -2.90D-06 DXR=  9.56D-02 DFR=  1.17D-02 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  2 and  3.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.96D-04 Max=8.05D-03 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.86D-04 Max=8.94D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.44D-04 Max=5.12D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=6.08D-05 Max=9.99D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.67D-05 Max=7.42D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=6.20D-05 Max=8.10D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.32D-05 Max=5.04D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=8.51D-06 Max=2.10D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.12D-06 Max=2.99D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=8.62D-07 Max=1.14D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.05D-07 Max=1.02D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.56D-08 Max=2.05D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.58D-09 Max=6.10D-08 NDo=     1
 LinEq1:  Iter= 13 NonCon=     0 RMS=1.47D-09 Max=3.08D-08 NDo=     1
 Linear equations converged to 4.223D-09 4.223D-08 after    13 iterations.
 Incorrect curvature in search direction -- initial direction reversed.
     Minimum is close to point  2 DX=  1.17D-02 DF= -4.99D-08 DXR=  1.15D-02 DFR=  1.33D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  2 and  3.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.37D-04 Max=3.00D-02 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=4.25D-04 Max=8.09D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.14D-04 Max=2.70D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=5.52D-05 Max=8.47D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=8.54D-05 Max=1.46D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=6.36D-05 Max=1.24D-03 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.23D-05 Max=2.79D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.60D-06 Max=2.43D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=9.93D-07 Max=1.19D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.71D-07 Max=4.57D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.43D-08 Max=5.75D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=7.83D-09 Max=8.91D-08 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=4.09D-09 Max=7.37D-08 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=7.08D-09 Max=1.24D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=3.28D-09 Max=5.55D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     0 RMS=4.86D-10 Max=5.04D-09 NDo=     1
 Linear equations converged to 4.223D-09 4.223D-08 after    15 iterations.
 Incorrect curvature in search direction -- initial direction reversed.
     Minimum is close to point  2 DX=  2.11D-02 DF= -7.33D-07 DXR=  2.07D-02 DFR=  4.27D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=9.82D-04 Max=4.00D-02 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=6.23D-04 Max=9.58D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=9.84D-05 Max=1.61D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.44D-04 Max=3.46D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=8.95D-05 Max=2.22D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.04D-05 Max=3.03D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=4.64D-06 Max=7.13D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=8.49D-07 Max=1.18D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.77D-07 Max=3.85D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.04D-07 Max=1.56D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.00D-08 Max=5.70D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.01D-08 Max=1.22D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     0 RMS=2.22D-09 Max=2.97D-08 NDo=     1
 Linear equations converged to 4.223D-09 4.223D-08 after    12 iterations.
     Minimum is close to point  3 DX=  7.09D-03 DF= -7.04D-07 DXR=  2.31D-02 DFR=  5.34D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.86D-04 Max=1.12D-02 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.68D-04 Max=2.99D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.09D-04 Max=1.59D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.34D-04 Max=2.57D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.89D-05 Max=5.46D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.11D-05 Max=1.82D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=4.88D-06 Max=8.90D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.56D-06 Max=2.34D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.56D-07 Max=3.53D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.29D-08 Max=7.12D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.92D-08 Max=4.48D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.07D-08 Max=1.40D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.30D-08 Max=2.64D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=8.32D-09 Max=1.16D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     0 RMS=2.12D-09 Max=3.07D-08 NDo=     1
 Linear equations converged to 4.223D-09 4.223D-08 after    14 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -1.43D-02 DF= -2.54D-08 DXR=  1.45D-02 DFR=  2.12D-04 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.61D-05 Max=8.34D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.39D-05 Max=2.15D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.17D-05 Max=1.80D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.22D-05 Max=2.92D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.50D-05 Max=3.41D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=8.68D-06 Max=1.33D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.80D-06 Max=5.17D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.02D-06 Max=1.76D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.79D-07 Max=5.50D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=6.32D-08 Max=9.14D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.36D-08 Max=2.91D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     0 RMS=2.82D-09 Max=3.30D-08 NDo=     1
 Linear equations converged to 4.223D-09 4.223D-08 after    11 iterations.
     Minimum is close to point  2 DX=  1.38D-03 DF= -7.96D-13 DXR=  1.38D-03 DFR=  1.78D-06 which will be used.
 SCF Done:  E(UB3LYP) =  -623.746820058     a.u. after   15 cycles
            Convg  =    0.3956D-06                   110 Fock formations.
              S**2 =  0.7535                  -V/T =  2.0060
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5017
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7535,   after     0.7500

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A') (A') (A") (A') (A') (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') (A") (A") (A') (A') (A') (A") (A')
                 (A') (A") (A')
 Beta  Orbitals:
       Occupied  (A') (A') (A") (A') (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') (A') (A") (A") (A') (A') (A') (A")
                 (A') (A') (A") (A')
 The electronic state is 2-A'.
 Alpha  occ. eigenvalues --  -88.84013 -18.95346 -18.95346 -18.95345  -7.87594
 Alpha  occ. eigenvalues --   -5.83985  -5.83985  -5.83945  -0.81176  -0.72821
 Alpha  occ. eigenvalues --   -0.72821  -0.41918  -0.23116  -0.23116  -0.22431
 Alpha  occ. eigenvalues --   -0.10844  -0.10844  -0.10680  -0.10680  -0.06694
 Alpha  occ. eigenvalues --    0.02810
 Alpha virt. eigenvalues --    0.10219   0.30033   0.30033   0.45663   0.52692
 Alpha virt. eigenvalues --    0.56709   0.56709   0.84487   0.84487   0.96890
 Alpha virt. eigenvalues --    0.97590   0.97590   1.13820   1.16975   1.16975
 Alpha virt. eigenvalues --    1.17091   1.17091   1.19423   1.22795   1.22795
 Alpha virt. eigenvalues --    1.24395   1.55473   1.59043   1.59044   1.96335
 Alpha virt. eigenvalues --    2.01229   2.01229   2.01720   2.01899   2.01899
 Alpha virt. eigenvalues --    2.02801   2.08178   2.14901   2.14901   2.27156
 Alpha virt. eigenvalues --    2.27156   2.55662   2.72733   2.72733   3.71096
 Alpha virt. eigenvalues --    3.85954   3.85954   4.21482
  Beta  occ. eigenvalues --  -88.83636 -18.94790 -18.94790 -18.94789  -7.87221
  Beta  occ. eigenvalues --   -5.83761  -5.83761  -5.82779  -0.79878  -0.71591
  Beta  occ. eigenvalues --   -0.71591  -0.39708  -0.22504  -0.22504  -0.18706
  Beta  occ. eigenvalues --   -0.10392  -0.10392  -0.06767  -0.06767  -0.06141
  Beta virt. eigenvalues --    0.12088   0.12968   0.30871   0.30871   0.46297
  Beta virt. eigenvalues --    0.54461   0.56996   0.56996   0.87578   0.87578
  Beta virt. eigenvalues --    0.98088   0.98088   0.99336   1.15298   1.17324
  Beta virt. eigenvalues --    1.17324   1.18920   1.18920   1.19724   1.23039
  Beta virt. eigenvalues --    1.23040   1.26364   1.56070   1.59272   1.59273
  Beta virt. eigenvalues --    1.96384   2.02372   2.02372   2.02860   2.03078
  Beta virt. eigenvalues --    2.03078   2.03943   2.09441   2.16276   2.16276
  Beta virt. eigenvalues --    2.27386   2.27386   2.56305   2.73329   2.73329
  Beta virt. eigenvalues --    3.71945   3.86751   3.86751   4.22517
          Condensed to atoms (all electrons):
               1          2          3          4
     1  S   14.543015   0.201940   0.201940   0.201942
     2  O    0.201940   8.465075  -0.024981  -0.024981
     3  O    0.201940  -0.024981   8.465075  -0.024981
     4  O    0.201942  -0.024981  -0.024981   8.465075
          Atomic-Atomic Spin Densities.
               1          2          3          4
     1  S    0.741232  -0.084713  -0.084713  -0.084712
     2  O   -0.084713   0.252005   0.001838   0.001838
     3  O   -0.084713   0.001838   0.252005   0.001838
     4  O   -0.084712   0.001838   0.001838   0.252002
 Mulliken charges and spin densities:
               1          2
     1  S    0.851162   0.487095
     2  O   -0.617054   0.170969
     3  O   -0.617054   0.170969
     4  O   -0.617055   0.170967
 Sum of Mulliken charges =  -1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  S    0.851162   0.487095
     2  O   -0.617054   0.170969
     3  O   -0.617054   0.170969
     4  O   -0.617055   0.170967
 Electronic spatial extent (au):  <R**2>=            316.1043
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0290    Y=             -0.0000    Z=              0.0000  Tot=              0.0290
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -29.3399   YY=            -39.0872   ZZ=            -39.0872
   XY=             -0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              6.4982   YY=             -3.2491   ZZ=             -3.2491
   XY=             -0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0679  YYY=             -6.7494  ZZZ=             -0.0000  XYY=              0.0680
  XXY=             -0.0000  XXZ=             -0.0000  XZZ=              0.0680  YZZ=              6.7493
  YYZ=             -0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -26.7746 YYYY=           -185.2849 ZZZZ=           -185.2843 XXXY=             -0.0000
 XXXZ=              0.0000 YYYX=              0.0741 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -33.5157 XXZZ=            -33.5156 YYZZ=            -61.7615
 XXYZ=             -0.0000 YYXZ=             -0.0000 ZZXY=             -0.0741
 N-N= 1.577494022895D+02 E-N=-1.803616742949D+03  KE= 6.200228193945D+02
 Symmetry A'   KE= 5.027154545469D+02
 Symmetry A"   KE= 1.173073648475D+02
 Symmetry A'   SP= 1.000000000000D+00
 Symmetry A"   SP=-8.314644128797D-16
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  S(33)              0.21738      74.66499      26.64232      24.90556
     2  O(17)              0.03750     -22.72955      -8.11047      -7.58176
     3  O(17)              0.03750     -22.72955      -8.11047      -7.58176
     4  O(17)              0.03749     -22.72907      -8.11030      -7.58160
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        2.686053     -1.343026     -1.343027
     2   Atom        0.909422     -0.439724     -0.469698
     3   Atom        0.909422     -0.439724     -0.469698
     4   Atom        0.909415     -0.484680     -0.424735
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000      0.000000     -0.000000
     2   Atom        0.028821     -0.049919      0.025956
     3   Atom        0.028821      0.049919     -0.025956
     4   Atom       -0.057642      0.000000      0.000000
 --------------------------------------------------------


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

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

              Baa    -1.3430   -55.063   -19.648   -18.367  0.0000  0.0000  1.0000
     1 S(33)  Bbb    -1.3430   -55.063   -19.648   -18.367 -0.0000  1.0000  0.0000
              Bcc     2.6861   110.126    39.296    36.734  1.0000  0.0000  0.0000
 
              Baa    -0.4871    35.243    12.576    11.756  0.0412 -0.4996  0.8653
     2 O(17)  Bbb    -0.4247    30.734    10.967    10.252 -0.0000  0.8660  0.5000
              Bcc     0.9118   -65.977   -23.542   -22.008  0.9991  0.0206 -0.0357
 
              Baa    -0.4871    35.243    12.576    11.756 -0.0412  0.4996  0.8653
     3 O(17)  Bbb    -0.4247    30.734    10.967    10.252 -0.0000  0.8660 -0.5000
              Bcc     0.9118   -65.977   -23.542   -22.008  0.9991  0.0206  0.0357
 
              Baa    -0.4871    35.243    12.576    11.756  0.0412  0.9991 -0.0000
     4 O(17)  Bbb    -0.4247    30.734    10.966    10.252  0.0000  0.0000  1.0000
              Bcc     0.9118   -65.977   -23.542   -22.007  0.9991 -0.0412 -0.0000
 

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

 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000000000    0.000002391   -0.007969992
      2        8           0.060214724   -0.034765299    0.002656677
      3        8          -0.060214724   -0.034765299    0.002656677
      4        8          -0.000000000    0.069528206    0.002656637
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.069528206 RMS     0.034866105

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.069526382 RMS     0.045602979
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.41170
           R2           0.00000   0.41170
           R3           0.00000   0.00000   0.41169
           A1           0.00000   0.00000   0.00000   0.25000
           A2           0.00000   0.00000   0.00000   0.00000   0.25000
           A3           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
                          A3        D1
           A3           0.25000
           D1           0.00000   0.01825
 ITU=  0
     Eigenvalues ---    0.01825   0.25000   0.25000   0.41169   0.41170
     Eigenvalues ---    0.41170
 RFO step:  Lambda=-3.36409389D-02 EMin= 1.82537006D-02
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.11085497 RMS(Int)=  0.00392120
 Iteration  2 RMS(Cart)=  0.00273800 RMS(Int)=  0.00196308
 Iteration  3 RMS(Cart)=  0.00000964 RMS(Int)=  0.00196304
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00196304
 ClnCor:  largest displacement from symmetrization is 6.54D-11 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.13694  -0.06953   0.00000  -0.15612  -0.15612   2.98082
    R2        3.13694  -0.06953   0.00000  -0.15612  -0.15612   2.98082
    R3        3.13695  -0.06952   0.00000  -0.15612  -0.15612   2.98083
    A1        2.09439   0.00000   0.00000  -0.00015  -0.00316   2.09123
    A2        2.09439  -0.00002   0.00000  -0.00022  -0.00320   2.09119
    A3        2.09439  -0.00002   0.00000  -0.00022  -0.00320   2.09119
    D1       -3.13679   0.00748   0.00000   0.14412   0.14373  -2.99306
         Item               Value     Threshold  Converged?
 Maximum Force            0.069526     0.000450     NO 
 RMS     Force            0.045603     0.000300     NO 
 Maximum Displacement     0.158885     0.001800     NO 
 RMS     Displacement     0.111608     0.001200     NO 
 Predicted change in Energy=-1.839417D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000000    0.000010   -0.050495
      2          8           0       -1.364804    0.787956    0.017265
      3          8           0        1.364804    0.787956    0.017265
      4          8           0        0.000000   -1.575921    0.017265
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.577384   0.000000
     3  O    1.577384   2.729609   0.000000
     4  O    1.577388   2.729580   2.729580   0.000000
 Stoichiometry    O3S(1-,2)
 Framework group  CS[SG(OS),X(O2)]
 Deg. of freedom     4
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.040507    0.003475    0.000000
      2          8           0        0.040507   -0.787378    1.364804
      3          8           0        0.040507   -0.787378   -1.364804
      4          8           0       -0.162029    1.567806   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           8.4690579           8.4688200           4.2407301
 Standard basis: 6-31G(d) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    24 symmetry adapted basis functions of A"  symmetry.
    64 basis functions,   136 primitive gaussians,    64 cartesian basis functions
    21 alpha electrons       20 beta electrons
       nuclear repulsion energy       166.0458070400 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    3 SFac= 1.78D+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=    64 RedAO= T EigKep=  1.31D-02  NBF=    40    24
 NBsUse=    64 1.00D-06 EigRej= -1.00D+00 NBFU=    40    24
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-4723.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999080    0.000000   -0.000000   -0.042879 Ang=  -4.92 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (A') (A') (A") (A') (A') (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') (A") (A") (A') (A') (A') (A") (A')
                 (A') (A") (A')
 Beta  Orbitals:
       Occupied  (A') (A') (A") (A') (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') (A') (A") (A") (A') (A') (A') (A")
                 (A') (A') (A") (A')
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=23490080.
 Requested convergence on RMS density matrix=1.00D-08 within  32 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.
 Failed to achieve initial convergence to 1.0D-08 in 10 cycles.
 Switch to full accuracy anyway.
 SCF Done:  E(UB3LYP) =  -623.782299051     A.U. after   19 cycles
            NFock= 19  Conv=0.64D-08     -V/T= 2.0056
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7533,   after     0.7500
 QCSCF skips out because SCF is already converged.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000000000   -0.000011564   -0.110566289
      2        8           0.031292458   -0.018063330    0.036856165
      3        8          -0.031292458   -0.018063330    0.036856165
      4        8          -0.000000000    0.036138225    0.036853958
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.110566289 RMS     0.041045551

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.099146704 RMS     0.043928317
 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= -3.55D-02 DEPred=-1.84D-02 R= 1.93D+00
 TightC=F SS=  1.41D+00  RLast= 3.06D-01 DXNew= 5.0454D-01 9.1885D-01
 Trust test= 1.93D+00 RLast= 3.06D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.66170
           R2           0.25000   0.66170
           R3           0.24991   0.24991   0.66152
           A1           0.01335   0.01335   0.01334   0.25056
           A2          -0.07998  -0.07998  -0.07996  -0.00307   0.26588
           A3          -0.07998  -0.07998  -0.07996  -0.00307   0.01588
           D1           1.01488   1.01488   1.01463   0.03938  -0.20490
                          A3        D1
           A3           0.26588
           D1          -0.20490   2.66073
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00034   0.24904   0.25000   0.41169   0.41170
     Eigenvalues ---    3.85643
 RFO step:  Lambda=-1.63260560D-02 EMin= 3.40141701D-04
 Quartic linear search produced a step of  0.76920.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.765
 Iteration  1 RMS(Cart)=  0.14630730 RMS(Int)=  0.17250547
 Iteration  2 RMS(Cart)=  0.14873820 RMS(Int)=  0.03142764
 Iteration  3 RMS(Cart)=  0.01955204 RMS(Int)=  0.02344919
 Iteration  4 RMS(Cart)=  0.00060271 RMS(Int)=  0.02343891
 Iteration  5 RMS(Cart)=  0.00002777 RMS(Int)=  0.02343889
 Iteration  6 RMS(Cart)=  0.00000121 RMS(Int)=  0.02343889
 Iteration  7 RMS(Cart)=  0.00000005 RMS(Int)=  0.02343889
 ClnCor:  largest displacement from symmetrization is 1.17D-09 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.98082  -0.03452  -0.12009  -0.29006  -0.41015   2.57068
    R2        2.98082  -0.03452  -0.12009  -0.29006  -0.41015   2.57068
    R3        2.98083  -0.03452  -0.12009  -0.29006  -0.41015   2.57068
    A1        2.09123   0.00137  -0.00243  -0.00757  -0.04838   2.04285
    A2        2.09119  -0.00713  -0.00246  -0.01974  -0.05378   2.03741
    A3        2.09119  -0.00713  -0.00246  -0.01974  -0.05378   2.03741
    D1       -2.99306   0.09915   0.11056   0.36307   0.45415  -2.53892
         Item               Value     Threshold  Converged?
 Maximum Force            0.099147     0.000450     NO 
 RMS     Force            0.043928     0.000300     NO 
 Maximum Displacement     0.451390     0.001800     NO 
 RMS     Displacement     0.313843     0.001200     NO 
 Predicted change in Energy=-8.734443D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000000    0.001149   -0.183161
      2          8           0       -1.160173    0.667954    0.061589
      3          8           0        1.160173    0.667954    0.061589
      4          8           0        0.000000   -1.337056    0.061284
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.360343   0.000000
     3  O    1.360343   2.320346   0.000000
     4  O    1.360348   2.316477   2.316477   0.000000
 Stoichiometry    O3S(1-,2)
 Framework group  CS[SG(OS),X(O2)]
 Deg. of freedom     4
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.138116    0.049716   -0.000000
      2          8           0        0.138116   -0.660587    1.160173
      3          8           0        0.138116   -0.660587   -1.160173
      4          8           0       -0.552465    1.221742    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          11.4818325          11.4321634           5.8815984
 Standard basis: 6-31G(d) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    24 symmetry adapted basis functions of A"  symmetry.
    64 basis functions,   136 primitive gaussians,    64 cartesian basis functions
    21 alpha electrons       20 beta electrons
       nuclear repulsion energy       193.2131147515 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    3 SFac= 1.78D+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=    64 RedAO= T EigKep=  9.36D-03  NBF=    40    24
 NBsUse=    64 1.00D-06 EigRej= -1.00D+00 NBFU=    40    24
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-4723.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.991181   -0.000000    0.000000   -0.132513 Ang= -15.23 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (A') (A") (A') (A') (A') (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') (A") (A') (A") (A') (A") (A') (A')
                 (A') (A") (A')
 Beta  Orbitals:
       Occupied  (A') (A") (A') (A') (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') (A') (A") (A') (A") (A') (A") (A')
                 (A') (A') (A") (A')
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=23490080.
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(UB3LYP) =  -623.743603121     A.U. after   15 cycles
            NFock= 15  Conv=0.26D-08     -V/T= 2.0027
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7515 S= 0.5007
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7515,   after     0.7500
 QCSCF skips out because SCF is already converged.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000000000   -0.000197016   -0.183797866
      2        8          -0.188919624    0.109369531    0.061366403
      3        8           0.188919624    0.109369531    0.061366403
      4        8           0.000000000   -0.218542046    0.061065061
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.218542046 RMS     0.125202360

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.225958161 RMS     0.149091909
 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    3    2
 DE=  3.87D-02 DEPred=-8.73D-02 R=-4.43D-01
 Trust test=-4.43D-01 RLast= 8.48D-01 DXMaxT set to 2.52D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.82545
           R2           0.41376   0.82545
           R3           0.41381   0.41381   0.82556
           A1          -0.03348  -0.03348  -0.03349   0.18814
           A2          -0.12832  -0.12832  -0.12831  -0.06143   0.21141
           A3          -0.12832  -0.12832  -0.12831  -0.06143  -0.03859
           D1           0.88579   0.88579   0.88551  -0.08220  -0.31771
                          A3        D1
           A3           0.21141
           D1          -0.31771   2.43114
 ITU= -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.24522   0.25000   0.41169   0.41170   0.45271
     Eigenvalues ---    3.65833
 RFO step:  Lambda=-5.62437740D-03 EMin= 2.45221878D-01
 Quartic linear search produced a step of -0.55247.
 Iteration  1 RMS(Cart)=  0.15199300 RMS(Int)=  0.02039760
 Iteration  2 RMS(Cart)=  0.01897971 RMS(Int)=  0.00750304
 Iteration  3 RMS(Cart)=  0.00013476 RMS(Int)=  0.00750109
 Iteration  4 RMS(Cart)=  0.00000168 RMS(Int)=  0.00750109
 Iteration  5 RMS(Cart)=  0.00000002 RMS(Int)=  0.00750109
 ClnCor:  largest displacement from symmetrization is 8.66D-11 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.57068   0.22577   0.22660   0.00277   0.22937   2.80004
    R2        2.57068   0.22577   0.22660   0.00277   0.22937   2.80004
    R3        2.57068   0.22596   0.22659   0.00299   0.22958   2.80027
    A1        2.04285  -0.00000   0.02673  -0.00720   0.03135   2.07420
    A2        2.03741  -0.01441   0.02971  -0.00868   0.03193   2.06934
    A3        2.03741  -0.01441   0.02971  -0.00868   0.03193   2.06934
    D1       -2.53892   0.04670  -0.25090   0.04232  -0.20454  -2.74346
         Item               Value     Threshold  Converged?
 Maximum Force            0.225958     0.000450     NO 
 RMS     Force            0.149092     0.000300     NO 
 Maximum Displacement     0.252413     0.001800     NO 
 RMS     Displacement     0.170975     0.001200     NO 
 Predicted change in Energy=-5.112450D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000000    0.001107   -0.129363
      2          8           0       -1.275660    0.734761    0.043639
      3          8           0        1.275660    0.734761    0.043639
      4          8           0        0.000000   -1.470628    0.043385
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.481718   0.000000
     3  O    1.481718   2.551321   0.000000
     4  O    1.481838   2.547753   2.547753   0.000000
 Stoichiometry    O3S(1-,2)
 Framework group  CS[SG(OS),X(O2)]
 Deg. of freedom     4
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.101184    0.022951   -0.000000
      2          8           0        0.101184   -0.730825    1.275660
      3          8           0        0.101184   -0.730825   -1.275660
      4          8           0       -0.404737    1.415749   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           9.6378073           9.6022946           4.8631186
 Standard basis: 6-31G(d) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    24 symmetry adapted basis functions of A"  symmetry.
    64 basis functions,   136 primitive gaussians,    64 cartesian basis functions
    21 alpha electrons       20 beta electrons
       nuclear repulsion energy       176.9976346923 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    3 SFac= 1.78D+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=    64 RedAO= T EigKep=  1.17D-02  NBF=    40    24
 NBsUse=    64 1.00D-06 EigRej= -1.00D+00 NBFU=    40    24
 Lowest energy guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-4723.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.997350   -0.000000    0.000000   -0.072759 Ang=  -8.34 deg.
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.998194   -0.000000    0.000000    0.060066 Ang=   6.89 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (A') (A') (A') (A") (A") (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") (A") (A") (A") (A") (A") (A") (A")
                 (A") (A") (A")
 Beta  Orbitals:
       Occupied  (A') (A') (A") (A') (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") (A") (A") (A") (A") (A") (A") (A")
                 (A") (A") (A") (A")
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=23490080.
 Requested convergence on RMS density matrix=1.00D-08 within  32 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.
 An orbital has undefined symmetry, so N**3 symmetry is turned off.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(UB3LYP) =  -623.808899800     A.U. after   13 cycles
            NFock= 13  Conv=0.81D-08     -V/T= 2.0048
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 QCSCF skips out because SCF is already converged.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000000000   -0.000634253   -0.113820258
      2        8          -0.025016342    0.014807579    0.038004053
      3        8           0.025016342    0.014807579    0.038004053
      4        8           0.000000000   -0.028980905    0.037812151
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.113820258 RMS     0.040624177

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.083575735 RMS     0.039365507
 Search for a local minimum.
 Step number   4 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    2    4
 DE= -2.66D-02 DEPred=-5.11D-02 R= 5.20D-01
 TightC=F SS=  1.41D+00  RLast= 4.02D-01 DXNew= 4.2426D-01 1.2057D+00
 Trust test= 5.20D-01 RLast= 4.02D-01 DXMaxT set to 4.24D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.80386
           R2           0.39217   0.80386
           R3           0.39203   0.39203   0.80360
           A1          -0.03176  -0.03176  -0.03177   0.18782
           A2          -0.13105  -0.13105  -0.13101  -0.06347   0.20280
           A3          -0.13105  -0.13105  -0.13101  -0.06347  -0.04720
           D1           0.85304   0.85304   0.85283  -0.06871  -0.23808
                          A3        D1
           A3           0.20280
           D1          -0.23808   1.86865
 ITU=  1 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.22887   0.25000   0.25751   0.41169   0.41170
     Eigenvalues ---    3.28184
 RFO step:  Lambda=-3.92158239D-03 EMin= 2.28873877D-01
 Quartic linear search produced a step of  0.05791.
 Iteration  1 RMS(Cart)=  0.02635762 RMS(Int)=  0.00100579
 Iteration  2 RMS(Cart)=  0.00055871 RMS(Int)=  0.00082989
 Iteration  3 RMS(Cart)=  0.00000045 RMS(Int)=  0.00082989
 ClnCor:  largest displacement from symmetrization is 6.31D-11 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.80004   0.03331  -0.01047   0.00091  -0.00956   2.79048
    R2        2.80004   0.03331  -0.01047   0.00091  -0.00956   2.79048
    R3        2.80027   0.03319  -0.01046   0.00064  -0.00982   2.79045
    A1        2.07420   0.00173  -0.00099   0.02468   0.02237   2.09657
    A2        2.06934  -0.01642  -0.00127  -0.02048  -0.02293   2.04642
    A3        2.06934  -0.01642  -0.00127  -0.02048  -0.02293   2.04642
    D1       -2.74346   0.08358   0.01445   0.03825   0.05218  -2.69128
         Item               Value     Threshold  Converged?
 Maximum Force            0.083576     0.000450     NO 
 RMS     Force            0.039366     0.000300     NO 
 Maximum Displacement     0.037254     0.001800     NO 
 RMS     Displacement     0.026675     0.001200     NO 
 Predicted change in Energy=-2.182246D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000000    0.010973   -0.149077
      2          8           0       -1.279627    0.720560    0.049829
      3          8           0        1.279627    0.720560    0.049829
      4          8           0        0.000000   -1.452092    0.050718
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.476660   0.000000
     3  O    1.476660   2.559254   0.000000
     4  O    1.476643   2.521480   2.521480   0.000000
 Stoichiometry    O3S(1-,2)
 Framework group  CS[SG(OS),X(O2)]
 Deg. of freedom     4
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.117455    0.023808   -0.000000
      2          8           0        0.117455   -0.713130    1.279627
      3          8           0        0.117455   -0.713130   -1.279627
      4          8           0       -0.469820    1.378645    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           9.8898871           9.5098127           4.9199233
 Standard basis: 6-31G(d) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    24 symmetry adapted basis functions of A"  symmetry.
    64 basis functions,   136 primitive gaussians,    64 cartesian basis functions
    21 alpha electrons       20 beta electrons
       nuclear repulsion energy       177.7074878120 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    3 SFac= 1.78D+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=    64 RedAO= T EigKep=  1.14D-02  NBF=    40    24
 NBsUse=    64 1.00D-06 EigRej= -1.00D+00 NBFU=    40    24
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-4723.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999786    0.000000   -0.000000   -0.020703 Ang=  -2.37 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (A') (A") (A') (A') (A') (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') (A") (A') (A") (A') (A") (A') (A')
                 (A') (A") (A')
 Beta  Orbitals:
       Occupied  (A') (A") (A') (A') (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') (A') (A") (A') (A") (A') (A") (A')
                 (A') (A') (A") (A')
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=23490080.
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(UB3LYP) =  -623.812661045     A.U. after   13 cycles
            NFock= 13  Conv=0.40D-08     -V/T= 2.0047
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 QCSCF skips out because SCF is already converged.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000000000   -0.005430573   -0.105115234
      2        8          -0.026942980    0.019400650    0.035634214
      3        8           0.026942980    0.019400650    0.035634214
      4        8           0.000000000   -0.033370728    0.033846805
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.105115234 RMS     0.038818089

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.074628226 RMS     0.038155587
 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    3    2    4    5
 DE= -3.76D-03 DEPred=-2.18D-03 R= 1.72D+00
 TightC=F SS=  1.41D+00  RLast= 6.75D-02 DXNew= 7.1352D-01 2.0244D-01
 Trust test= 1.72D+00 RLast= 6.75D-02 DXMaxT set to 4.24D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.54536
           R2           0.13366   0.54536
           R3           0.13614   0.13614   0.55039
           A1          -0.10179  -0.10179  -0.10383   0.23286
           A2           0.00165   0.00165   0.00221  -0.07176   0.16606
           A3           0.00165   0.00165   0.00221  -0.07176  -0.08394
           D1           0.11528   0.11528   0.11455  -0.08193   0.01262
                          A3        D1
           A3           0.16606
           D1           0.01262   0.28146
 ITU=  1  1 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.18585   0.25000   0.25422   0.41170   0.41174
     Eigenvalues ---    0.93603
 RFO step:  Lambda=-1.04353167D-02 EMin= 1.85846741D-01
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.06396598 RMS(Int)=  0.00765182
 Iteration  2 RMS(Cart)=  0.00506586 RMS(Int)=  0.00596746
 Iteration  3 RMS(Cart)=  0.00003992 RMS(Int)=  0.00596733
 Iteration  4 RMS(Cart)=  0.00000052 RMS(Int)=  0.00596733
 ClnCor:  largest displacement from symmetrization is 3.68D-11 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.79048   0.03747  -0.01912   0.04584   0.02672   2.81720
    R2        2.79048   0.03747  -0.01912   0.04584   0.02672   2.81720
    R3        2.79045   0.03764  -0.01963   0.04704   0.02741   2.81786
    A1        2.09657  -0.00546   0.04473  -0.02104   0.01380   2.11037
    A2        2.04642  -0.01354  -0.04585  -0.00541  -0.05898   1.98743
    A3        2.04642  -0.01354  -0.04585  -0.00541  -0.05898   1.98743
    D1       -2.69128   0.07463   0.10436   0.07721   0.17592  -2.51536
         Item               Value     Threshold  Converged?
 Maximum Force            0.074628     0.000450     NO 
 RMS     Force            0.038156     0.000300     NO 
 Maximum Displacement     0.133187     0.001800     NO 
 RMS     Displacement     0.065899     0.001200     NO 
 Predicted change in Energy=-1.097027D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000000    0.028211   -0.219557
      2          8           0       -1.296984    0.702642    0.072781
      3          8           0        1.296984    0.702642    0.072781
      4          8           0        0.000000   -1.433495    0.075295
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.490800   0.000000
     3  O    1.490800   2.593968   0.000000
     4  O    1.491148   2.499050   2.499050   0.000000
 Stoichiometry    O3S(1-,2)
 Framework group  CS[SG(OS),X(O2)]
 Deg. of freedom     4
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.170371    0.049251    0.000000
      2          8           0        0.170371   -0.685812    1.296984
      3          8           0        0.170371   -0.685812   -1.296984
      4          8           0       -0.681486    1.273122   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):          10.0405539           9.1125009           4.9306096
 Standard basis: 6-31G(d) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    24 symmetry adapted basis functions of A"  symmetry.
    64 basis functions,   136 primitive gaussians,    64 cartesian basis functions
    21 alpha electrons       20 beta electrons
       nuclear repulsion energy       176.4551460040 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    3 SFac= 1.78D+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=    64 RedAO= T EigKep=  1.06D-02  NBF=    40    24
 NBsUse=    64 1.00D-06 EigRej= -1.00D+00 NBFU=    40    24
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-4723.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.997714    0.000000    0.000000   -0.067573 Ang=  -7.75 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (A') (A") (A') (A') (A') (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') (A") (A') (A") (A') (A") (A') (A')
                 (A') (A") (A')
 Beta  Orbitals:
       Occupied  (A') (A") (A') (A') (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') (A') (A") (A') (A") (A') (A") (A')
                 (A') (A') (A") (A')
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=23490080.
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(UB3LYP) =  -623.825698315     A.U. after   14 cycles
            NFock= 14  Conv=0.55D-08     -V/T= 2.0049
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 QCSCF skips out because SCF is already converged.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000000000   -0.014732021   -0.054801617
      2        8          -0.010225856    0.016459844    0.019747889
      3        8           0.010225856    0.016459844    0.019747889
      4        8           0.000000000   -0.018187667    0.015305839
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.054801617 RMS     0.021048074

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.036869682 RMS     0.020534807
 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 -- RFO/linear search
 Update second derivatives using D2CorX and points    3    2    4    5    6
 DE= -1.30D-02 DEPred=-1.10D-02 R= 1.19D+00
 TightC=F SS=  1.41D+00  RLast= 2.01D-01 DXNew= 7.1352D-01 6.0207D-01
 Trust test= 1.19D+00 RLast= 2.01D-01 DXMaxT set to 6.02D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.42418
           R2           0.01248   0.42418
           R3           0.01199   0.01199   0.42328
           A1          -0.02436  -0.02436  -0.02666   0.24136
           A2          -0.00435  -0.00435  -0.00297  -0.09605   0.18255
           A3          -0.00435  -0.00435  -0.00297  -0.09605  -0.06745
           D1           0.02889   0.02889   0.02594   0.00100  -0.01888
                          A3        D1
           A3           0.18255
           D1          -0.01888   0.18908
 ITU=  1  1  1 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.17001   0.25000   0.31530   0.41170   0.41184
     Eigenvalues ---    0.46477
 RFO step:  Lambda=-3.01895073D-03 EMin= 1.70008423D-01
 Quartic linear search produced a step of  0.72560.
 Iteration  1 RMS(Cart)=  0.05161426 RMS(Int)=  0.00655449
 Iteration  2 RMS(Cart)=  0.00280822 RMS(Int)=  0.00599846
 Iteration  3 RMS(Cart)=  0.00000824 RMS(Int)=  0.00599845
 Iteration  4 RMS(Cart)=  0.00000010 RMS(Int)=  0.00599845
 ClnCor:  largest displacement from symmetrization is 1.07D-11 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.81720   0.02022   0.01939   0.00987   0.02925   2.84646
    R2        2.81720   0.02022   0.01939   0.00987   0.02925   2.84646
    R3        2.81786   0.02086   0.01989   0.01182   0.03170   2.84957
    A1        2.11037  -0.01827   0.01001  -0.07347  -0.07372   2.03666
    A2        1.98743  -0.00179  -0.04280   0.03474  -0.01512   1.97231
    A3        1.98743  -0.00179  -0.04280   0.03474  -0.01512   1.97231
    D1       -2.51536   0.03687   0.12765   0.03364   0.15444  -2.36091
         Item               Value     Threshold  Converged?
 Maximum Force            0.036870     0.000450     NO 
 RMS     Force            0.020535     0.000300     NO 
 Maximum Displacement     0.105977     0.001800     NO 
 RMS     Displacement     0.051929     0.001200     NO 
 Predicted change in Energy=-4.964620D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000000    0.015968   -0.275637
      2          8           0       -1.282194    0.715330    0.092811
      3          8           0        1.282194    0.715330    0.092811
      4          8           0        0.000000   -1.446627    0.091314
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.506281   0.000000
     3  O    1.506281   2.564387   0.000000
     4  O    1.507925   2.513579   2.513579   0.000000
 Stoichiometry    O3S(1-,2)
 Framework group  CS[SG(OS),X(O2)]
 Deg. of freedom     4
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.201275    0.091600    0.000000
      2          8           0        0.201275   -0.698881    1.282194
      3          8           0        0.201275   -0.698881   -1.282194
      4          8           0       -0.805102    1.214562   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           9.6359560           9.1571740           4.9333344
 Standard basis: 6-31G(d) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    24 symmetry adapted basis functions of A"  symmetry.
    64 basis functions,   136 primitive gaussians,    64 cartesian basis functions
    21 alpha electrons       20 beta electrons
       nuclear repulsion energy       175.0097785897 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    3 SFac= 1.78D+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=    64 RedAO= T EigKep=  9.77D-03  NBF=    40    24
 NBsUse=    64 1.00D-06 EigRej= -1.00D+00 NBFU=    40    24
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-4723.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999261    0.000000   -0.000000   -0.038450 Ang=  -4.41 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (A') (A") (A') (A') (A') (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") (A') (A') (A") (A') (A") (A') (A')
                 (A') (A") (A')
 Beta  Orbitals:
       Occupied  (A') (A") (A') (A') (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') (A") (A') (A') (A") (A') (A") (A')
                 (A') (A') (A") (A')
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=23490080.
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(UB3LYP) =  -623.831291854     A.U. after   14 cycles
            NFock= 14  Conv=0.65D-08     -V/T= 2.0051
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7538 S= 0.5019
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7538,   after     0.7500
 QCSCF skips out because SCF is already converged.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000000000   -0.009228407   -0.012375699
      2        8          -0.000785152    0.006694502    0.004972884
      3        8           0.000785152    0.006694502    0.004972884
      4        8           0.000000000   -0.004160598    0.002429932
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012375699 RMS     0.005786920

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010068033 RMS     0.006111966
 Search for a local minimum.
 Step number   7 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4    5    6    7
 DE= -5.59D-03 DEPred=-4.96D-03 R= 1.13D+00
 TightC=F SS=  1.41D+00  RLast= 1.80D-01 DXNew= 1.0126D+00 5.4051D-01
 Trust test= 1.13D+00 RLast= 1.80D-01 DXMaxT set to 6.02D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.49128
           R2           0.07958   0.49128
           R3           0.08009   0.08009   0.49244
           A1           0.00774   0.00774   0.00589   0.22755
           A2          -0.01895  -0.01895  -0.01852  -0.09623   0.19427
           A3          -0.01895  -0.01895  -0.01852  -0.09623  -0.05573
           D1          -0.02603  -0.02603  -0.02716   0.03253  -0.05478
                          A3        D1
           A3           0.19427
           D1          -0.05478   0.20629
 ITU=  1  1  1  1 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.17842   0.25000   0.33379   0.41170   0.41183
     Eigenvalues ---    0.65801
 RFO step:  Lambda=-3.40901518D-04 EMin= 1.78415586D-01
 Quartic linear search produced a step of  0.37383.
 Iteration  1 RMS(Cart)=  0.02914828 RMS(Int)=  0.00100667
 Iteration  2 RMS(Cart)=  0.00065181 RMS(Int)=  0.00082801
 Iteration  3 RMS(Cart)=  0.00000064 RMS(Int)=  0.00082801
 ClnCor:  largest displacement from symmetrization is 3.07D-12 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84646   0.00499   0.01094   0.00056   0.01150   2.85795
    R2        2.84646   0.00499   0.01094   0.00056   0.01150   2.85795
    R3        2.84957   0.00463   0.01185  -0.00136   0.01050   2.86006
    A1        2.03666  -0.01007  -0.02756  -0.02251  -0.05149   1.98516
    A2        1.97231   0.00337  -0.00565   0.01664   0.01003   1.98234
    A3        1.97231   0.00337  -0.00565   0.01664   0.01003   1.98234
    D1       -2.36091   0.00813   0.05774  -0.00060   0.05616  -2.30475
         Item               Value     Threshold  Converged?
 Maximum Force            0.010068     0.000450     NO 
 RMS     Force            0.006112     0.000300     NO 
 Maximum Displacement     0.029632     0.001800     NO 
 RMS     Displacement     0.029486     0.001200     NO 
 Predicted change in Energy=-5.743591D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000000    0.001699   -0.291309
      2          8           0       -1.266513    0.730114    0.099335
      3          8           0        1.266513    0.730114    0.099335
      4          8           0        0.000000   -1.461928    0.093938
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.512365   0.000000
     3  O    1.512365   2.533026   0.000000
     4  O    1.513479   2.531627   2.531627   0.000000
 Stoichiometry    O3S(1-,2)
 Framework group  CS[SG(OS),X(O2)]
 Deg. of freedom     4
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.206248    0.109067   -0.000000
      2          8           0        0.206248   -0.717487    1.266513
      3          8           0        0.206248   -0.717487   -1.266513
      4          8           0       -0.824994    1.216840   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           9.3348179           9.3218108           4.9280569
 Standard basis: 6-31G(d) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    24 symmetry adapted basis functions of A"  symmetry.
    64 basis functions,   136 primitive gaussians,    64 cartesian basis functions
    21 alpha electrons       20 beta electrons
       nuclear repulsion energy       174.4545292170 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    3 SFac= 1.78D+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=    64 RedAO= T EigKep=  9.54D-03  NBF=    40    24
 NBsUse=    64 1.00D-06 EigRej= -1.00D+00 NBFU=    40    24
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-4723.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999991   -0.000000    0.000000   -0.004189 Ang=  -0.48 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (A') (A") (A') (A') (A') (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") (A') (A') (A") (A') (A") (A') (A')
                 (A') (A") (A')
 Beta  Orbitals:
       Occupied  (A') (A") (A') (A') (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') (A") (A') (A') (A") (A') (A") (A')
                 (A') (A') (A") (A')
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7538 S= 0.5019
 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=23490080.
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(UB3LYP) =  -623.831908421     A.U. after   14 cycles
            NFock= 14  Conv=0.63D-08     -V/T= 2.0052
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7540 S= 0.5020
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7540,   after     0.7500
 QCSCF skips out because SCF is already converged.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000000000   -0.001193289    0.000102615
      2        8           0.000134824    0.000196114    0.000070035
      3        8          -0.000134824    0.000196114    0.000070035
      4        8          -0.000000000    0.000801061   -0.000242685
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001193289 RMS     0.000433796

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000836840 RMS     0.000382745
 Search for a local minimum.
 Step number   8 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    7
                                                      8
 DE= -6.17D-04 DEPred=-5.74D-04 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 7.99D-02 DXNew= 1.0126D+00 2.3965D-01
 Trust test= 1.07D+00 RLast= 7.99D-02 DXMaxT set to 6.02D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.50267
           R2           0.09098   0.50267
           R3           0.09496   0.09496   0.51109
           A1           0.01384   0.01384   0.00628   0.19914
           A2           0.00056   0.00056   0.00209  -0.08975   0.18918
           A3           0.00056   0.00056   0.00209  -0.08975  -0.06082
           D1          -0.03788  -0.03788  -0.03211   0.03614  -0.05031
                          A3        D1
           A3           0.18918
           D1          -0.05031   0.21504
 ITU=  1  1  1  1  1 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.16863   0.25000   0.30997   0.41170   0.41225
     Eigenvalues ---    0.70078
 RFO step:  Lambda=-2.19614076D-06 EMin= 1.68630884D-01
 Quartic linear search produced a step of  0.02185.
 Iteration  1 RMS(Cart)=  0.00100479 RMS(Int)=  0.00000124
 Iteration  2 RMS(Cart)=  0.00000073 RMS(Int)=  0.00000098
 ClnCor:  largest displacement from symmetrization is 2.40D-13 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85795  -0.00000   0.00025   0.00013   0.00038   2.85833
    R2        2.85795  -0.00000   0.00025   0.00013   0.00038   2.85833
    R3        2.86006  -0.00084   0.00023  -0.00193  -0.00170   2.85836
    A1        1.98516  -0.00043  -0.00113  -0.00070  -0.00183   1.98333
    A2        1.98234   0.00025   0.00022   0.00062   0.00083   1.98318
    A3        1.98234   0.00025   0.00022   0.00062   0.00083   1.98318
    D1       -2.30475   0.00014   0.00123  -0.00018   0.00105  -2.30370
         Item               Value     Threshold  Converged?
 Maximum Force            0.000837     0.000450     NO 
 RMS     Force            0.000383     0.000300     NO 
 Maximum Displacement     0.001716     0.001800     YES
 RMS     Displacement     0.001005     0.001200     YES
 Predicted change in Energy=-1.381348D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000000    0.000791   -0.291352
      2          8           0       -1.265923    0.730572    0.099431
      3          8           0        1.265923    0.730572    0.099431
      4          8           0        0.000000   -1.461935    0.093791
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.512565   0.000000
     3  O    1.512565   2.531847   0.000000
     4  O    1.512582   2.531734   2.531734   0.000000
 Stoichiometry    O3S(1-,2)
 Framework group  CS[SG(OS),X(O2)]
 Deg. of freedom     4
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.206005    0.109594    0.000000
      2          8           0        0.206005   -0.718230    1.265923
      3          8           0        0.206005   -0.718230   -1.265923
      4          8           0       -0.824020    1.217272   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           9.3309344           9.3298893           4.9293097
 Standard basis: 6-31G(d) (6D, 7F)
 There are    40 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    24 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    40 symmetry adapted basis functions of A'  symmetry.
 There are    24 symmetry adapted basis functions of A"  symmetry.
    64 basis functions,   136 primitive gaussians,    64 cartesian basis functions
    21 alpha electrons       20 beta electrons
       nuclear repulsion energy       174.4743060194 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    3 SFac= 1.78D+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=    64 RedAO= T EigKep=  9.54D-03  NBF=    40    24
 NBsUse=    64 1.00D-06 EigRej= -1.00D+00 NBFU=    40    24
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-4723.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000   -0.000000    0.000000    0.000284 Ang=   0.03 deg.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (A') (A") (A') (A') (A') (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") (A') (A") (A') (A') (A') (A") (A')
                 (A") (A') (A')
 Beta  Orbitals:
       Occupied  (A') (A") (A') (A') (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') (A") (A') (A") (A') (A') (A') (A")
                 (A') (A") (A') (A')
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7540 S= 0.5020
 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=23490080.
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -623.831909908     A.U. after   10 cycles
            NFock= 10  Conv=0.47D-08     -V/T= 2.0052
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7540 S= 0.5020
 <L.S>=  0.00000000000    
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7540,   after     0.7500
 QCSCF skips out because SCF is already converged.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000000000   -0.000032696    0.000047070
      2        8           0.000116921   -0.000051246   -0.000014025
      3        8          -0.000116921   -0.000051246   -0.000014025
      4        8           0.000000000    0.000135188   -0.000019019
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000135188 RMS     0.000067644

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000135971 RMS     0.000087037
 Search for a local minimum.
 Step number   9 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    7
                                                      8    9
 DE= -1.49D-06 DEPred=-1.38D-06 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 3.00D-03 DXNew= 1.0126D+00 9.0084D-03
 Trust test= 1.08D+00 RLast= 3.00D-03 DXMaxT set to 6.02D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.51272
           R2           0.10102   0.51272
           R3           0.06258   0.06258   0.45218
           A1          -0.01159  -0.01159  -0.02784   0.17583
           A2           0.01221   0.01221  -0.00232  -0.09149   0.19849
           A3           0.01221   0.01221  -0.00232  -0.09149  -0.05151
           D1          -0.04022  -0.04022  -0.02684   0.03352  -0.04744
                          A3        D1
           A3           0.19849
           D1          -0.04744   0.20605
 ITU=  1  1  1  1  1  1 -1  1
     Eigenvalues ---    0.16211   0.25000   0.30619   0.41170   0.41348
     Eigenvalues ---    0.66327
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     9    8
 RFO step:  Lambda=-9.00185416D-08.
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-7.04478236D-08 EMin= 1.62114025D-01
 Quartic linear search produced a step of  0.08892.
 Iteration  1 RMS(Cart)=  0.00016710 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.50D-14 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85833  -0.00013   0.00003  -0.00020  -0.00017   2.85816
    R2        2.85833  -0.00013   0.00003  -0.00020  -0.00017   2.85816
    R3        2.85836  -0.00014  -0.00015  -0.00010  -0.00025   2.85811
    A1        1.98333  -0.00003  -0.00016   0.00000  -0.00016   1.98317
    A2        1.98318  -0.00000   0.00007  -0.00006   0.00002   1.98319
    A3        1.98318  -0.00000   0.00007  -0.00006   0.00002   1.98319
    D1       -2.30370   0.00005   0.00009   0.00011   0.00020  -2.30350
         Item               Value     Threshold  Converged?
 Maximum Force            0.000136     0.000450     YES
 RMS     Force            0.000087     0.000300     YES
 Maximum Displacement     0.000267     0.001800     YES
 RMS     Displacement     0.000167     0.001200     YES
 Predicted change in Energy=-4.500763D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5126         -DE/DX =   -0.0001              !
 ! R2    R(1,3)                  1.5126         -DE/DX =   -0.0001              !
 ! R3    R(1,4)                  1.5126         -DE/DX =   -0.0001              !
 ! A1    A(2,1,3)              113.6364         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              113.6277         -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              113.6277         -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)           -131.9925         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000000    0.000791   -0.291352
      2          8           0       -1.265923    0.730572    0.099431
      3          8           0        1.265923    0.730572    0.099431
      4          8           0        0.000000   -1.461935    0.093791
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.512565   0.000000
     3  O    1.512565   2.531847   0.000000
     4  O    1.512582   2.531734   2.531734   0.000000
 Stoichiometry    O3S(1-,2)
 Framework group  CS[SG(OS),X(O2)]
 Deg. of freedom     4
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.206005    0.109594    0.000000
      2          8           0        0.206005   -0.718230    1.265923
      3          8           0        0.206005   -0.718230   -1.265923
      4          8           0       -0.824020    1.217272   -0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           9.3309344           9.3298893           4.9293097

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A') (A") (A') (A') (A') (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") (A') (A') (A") (A') (A") (A') (A')
                 (A") (A') (A')
 Beta  Orbitals:
       Occupied  (A') (A") (A') (A') (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') (A") (A') (A') (A") (A') (A") (A')
                 (A') (A") (A') (A')
 The electronic state is 2-A'.
 Alpha  occ. eigenvalues --  -88.85225 -18.92289 -18.92288 -18.92287  -7.88209
 Alpha  occ. eigenvalues --   -5.84571  -5.84571  -5.84552  -0.87828  -0.75759
 Alpha  occ. eigenvalues --   -0.75757  -0.37864  -0.24984  -0.24064  -0.24064
 Alpha  occ. eigenvalues --   -0.12479  -0.12479  -0.09372  -0.09371  -0.04988
 Alpha  occ. eigenvalues --   -0.00681
 Alpha virt. eigenvalues --    0.31227   0.33996   0.33999   0.46753   0.53542
 Alpha virt. eigenvalues --    0.59127   0.59128   0.89052   0.89052   0.96789
 Alpha virt. eigenvalues --    1.01736   1.01737   1.14809   1.15868   1.15869
 Alpha virt. eigenvalues --    1.24113   1.24115   1.24448   1.25284   1.36866
 Alpha virt. eigenvalues --    1.36868   1.52248   1.52249   1.64498   1.98282
 Alpha virt. eigenvalues --    2.01149   2.01149   2.01891   2.03121   2.03123
 Alpha virt. eigenvalues --    2.03786   2.16938   2.16941   2.28662   2.42419
 Alpha virt. eigenvalues --    2.42420   2.77141   2.96840   2.96842   3.85280
 Alpha virt. eigenvalues --    3.85281   3.87552   4.20799
  Beta  occ. eigenvalues --  -88.85014 -18.91676 -18.91675 -18.91674  -7.87972
  Beta  occ. eigenvalues --   -5.84463  -5.84463  -5.83928  -0.86568  -0.74189
  Beta  occ. eigenvalues --   -0.74187  -0.35471  -0.22792  -0.22792  -0.22572
  Beta  occ. eigenvalues --   -0.11030  -0.11030  -0.07435  -0.07434  -0.04387
  Beta virt. eigenvalues --    0.10430   0.31636   0.35638   0.35640   0.48235
  Beta virt. eigenvalues --    0.54153   0.59550   0.59551   0.90549   0.90549
  Beta virt. eigenvalues --    0.98962   1.02344   1.02345   1.16823   1.16825
  Beta virt. eigenvalues --    1.17002   1.25081   1.25084   1.25636   1.25977
  Beta virt. eigenvalues --    1.37464   1.37466   1.53041   1.53042   1.65102
  Beta virt. eigenvalues --    1.99230   2.01818   2.01818   2.03209   2.04027
  Beta virt. eigenvalues --    2.04030   2.04204   2.18515   2.18518   2.29626
  Beta virt. eigenvalues --    2.43188   2.43189   2.78008   2.97650   2.97652
  Beta virt. eigenvalues --    3.86191   3.86193   3.88434   4.21569
          Condensed to atoms (all electrons):
               1          2          3          4
     1  S   14.564198   0.200688   0.200688   0.200708
     2  O    0.200688   8.490074  -0.039756  -0.039772
     3  O    0.200688  -0.039756   8.490074  -0.039772
     4  O    0.200708  -0.039772  -0.039772   8.490087
          Atomic-Atomic Spin Densities.
               1          2          3          4
     1  S    0.931776  -0.172241  -0.172241  -0.172233
     2  O   -0.172241   0.335340   0.015937   0.015938
     3  O   -0.172241   0.015937   0.335340   0.015938
     4  O   -0.172233   0.015938   0.015938   0.335345
 Mulliken charges and spin densities:
               1          2
     1  S    0.833718   0.415062
     2  O   -0.611234   0.194975
     3  O   -0.611234   0.194975
     4  O   -0.611250   0.194989
 Sum of Mulliken charges =  -1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  S    0.833718   0.415062
     2  O   -0.611234   0.194975
     3  O   -0.611234   0.194975
     4  O   -0.611250   0.194989
 Electronic spatial extent (au):  <R**2>=            265.9035
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.8888    Y=              0.4726    Z=             -0.0000  Tot=              1.0066
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -30.8484   YY=            -35.7860   ZZ=            -37.7375
   XY=              3.6659   XZ=             -0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              3.9422   YY=             -0.9953   ZZ=             -2.9468
   XY=              3.6659   XZ=             -0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.1571  YYY=             -3.3967  ZZZ=             -0.0000  XYY=              2.1555
  XXY=             -2.1304  XXZ=             -0.0000  XZZ=             -2.1236  YZZ=              5.6274
  YYZ=             -0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -57.1019 YYYY=           -122.8713 ZZZZ=           -151.5117 XXXY=             23.1919
 XXXZ=             -0.0000 YYYX=             26.0536 YYYZ=              0.0000 ZZZX=             -0.0000
 ZZZY=              0.0000 XXYY=            -30.9359 XXZZ=            -33.2745 YYZZ=            -45.8690
 XXYZ=              0.0000 YYXZ=             -0.0000 ZZXY=              8.9367
 N-N= 1.744743060194D+02 E-N=-1.837527479767D+03  KE= 6.206152987335D+02
 Symmetry A'   KE= 5.028774330803D+02
 Symmetry A"   KE= 1.177378656533D+02
 Symmetry A'   SP= 1.000000000000D+00
 Symmetry A"   SP=-5.044820891878D-15
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  S(33)              0.61013     209.56339      74.77743      69.90282
     2  O(17)              0.05911     -35.83377     -12.78638     -11.95286
     3  O(17)              0.05911     -35.83377     -12.78638     -11.95286
     4  O(17)              0.05910     -35.82907     -12.78470     -11.95129
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.936920     -0.236681     -0.700238
     2   Atom        0.273488      0.037662     -0.311150
     3   Atom        0.273488      0.037662     -0.311150
     4   Atom        0.914787     -0.444705     -0.470082
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.871172     -0.000000      0.000000
     2   Atom        0.611097     -0.329529     -0.279255
     3   Atom        0.611097      0.329529      0.279255
     4   Atom        0.136961      0.000000     -0.000000
 --------------------------------------------------------


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

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

              Baa    -0.7002   -28.710   -10.244    -9.576 -0.4698  0.8828 -0.0000
     1 S(33)  Bbb    -0.7002   -28.709   -10.244    -9.576 -0.0000  0.0000  1.0000
              Bcc     1.4005    57.419    20.488    19.153  0.8828  0.4698  0.0000
 
              Baa    -0.4701    34.015    12.137    11.346 -0.4067  0.7645  0.5001
     2 O(17)  Bbb    -0.4584    33.166    11.834    11.063  0.5527 -0.2300  0.8010
              Bcc     0.9284   -67.181   -23.972   -22.409  0.7274  0.6022 -0.3290
 
              Baa    -0.4701    34.015    12.137    11.346 -0.4067  0.7645 -0.5001
     3 O(17)  Bbb    -0.4584    33.166    11.834    11.063 -0.5527  0.2300  0.8010
              Bcc     0.9284   -67.181   -23.972   -22.409  0.7274  0.6022  0.3290
 
              Baa    -0.4701    34.015    12.137    11.346  0.0000  0.0000  1.0000
     4 O(17)  Bbb    -0.4584    33.167    11.835    11.063 -0.0992  0.9951 -0.0000
              Bcc     0.9284   -67.182   -23.972   -22.409  0.9951  0.0992  0.0000
 

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

 1\1\GINC-NID00464\FOpt\UB3LYP\6-31G(d)\O3S1(1-,2)\VIRGANDH\14-Feb-2020
 \0\\#n B3LYP/6-31G(d) Opt SCF=XQC\\SO3\\-1,2\S,0.,0.0007911728,-0.2913
 524657\O,-1.2659234297,0.7305718429,0.0994306767\O,1.2659234297,0.7305
 718429,0.0994306767\O,0.,-1.4619348588,0.0937911118\\Version=ES64L-G16
 RevA.03\State=2-A'\HF=-623.8319099\S2=0.754033\S2-1=0.\S2A=0.750013\RM
 SD=4.666e-09\RMSF=6.764e-05\Dipole=0.,0.0011557,-0.3960296\Quadrupole=
 -2.1909075,-2.1904071,4.3813146,0.,0.,-0.016898\PG=CS [SG(O1S1),X(O2)]
 \\@


 ERWIN WITH HIS PSI CAN DO
 CALCULATIONS QUITE A FEW.
 BUT ONE THING HAS NOT BEEN SEEN
 JUST WHAT DOES PSI REALLY MEAN.
 -- WALTER HUCKEL, TRANS. BY FELIX BLOCH
 Job cpu time:       0 days  0 hours 10 minutes  2.5 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 25.7 seconds.
 File lengths (MBytes):  RWF=     10 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 16 at Fri Feb 14 01:57:56 2020.
