Default is to use a total of   8 processors:
                                8 via shared-memory
                                1 via Linda
 Entering Link 1 = C:\G09W\l1.exe PID=      1876.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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 Carnegie Mellon University). Gaussian is a federally registered
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  EM64W-G09RevD.01 13-Apr-2013
                15-Dec-2017 
 ******************************************
 %chk=H:\Exercise 3 TS comp\SO2 opt+freq B3LYP.chk
 Default route:  MaxDisk=10GB
 -------------------------------------------------------------------
 # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine
 -------------------------------------------------------------------
 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 -------------------
 Title Card Required
 -------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 S                    -0.1548   -0.88235   0. 
 O                     1.2183   -1.07366   0. 
 O                    -1.5279   -1.0775    0. 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3864         estimate D2E/DX2                !
 ! R2    R(1,3)                  1.3869         estimate D2E/DX2                !
 ! A1    A(2,1,3)              163.9796         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.154799   -0.882353    0.000000
      2          8           0        1.218299   -1.073660    0.000000
      3          8           0       -1.527897   -1.077498    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.386361   0.000000
     3  O    1.386896   2.746199   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000000    0.096613    0.000000
      2          8           0        1.373098   -0.094694    0.000000
      3          8           0       -1.373098   -0.098532    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    846.4973191      8.3791767      8.2970472
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       110.0294052699 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T EigKep=  1.23D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=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:
       Occupied  (A') (A') (A') (A') (A') (A') (A") (A') (A') (A')
                 (A') (A') (A") (A") (A') (A')
       Virtual   (A") (A') (A') (A') (A") (A') (A') (A") (A') (A")
                 (A') (A') (A') (A") (A') (A') (A") (A') (A') (A')
                 (A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
                 (A') (A') (A')
 The electronic state of the initial guess is 1-A'.
 Keep R1 ints in memory in symmetry-blocked form, NReq=1651836.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -548.484809973     A.U. after   14 cycles
            NFock= 14  Conv=0.50D-08     -V/T= 2.0039

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
                 (A') (A") (A') (A") (A') (A')
       Virtual   (A") (A') (A') (A') (A") (A') (A') (A") (A') (A")
                 (A') (A') (A') (A") (A') (A') (A") (A') (A') (A')
                 (A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
                 (A') (A') (A')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -89.08505 -19.22309 -19.22300  -8.11663  -6.08196
 Alpha  occ. eigenvalues --   -6.07886  -6.07695  -1.17077  -1.10105  -0.62984
 Alpha  occ. eigenvalues --   -0.51532  -0.50839  -0.50597  -0.40446  -0.40340
 Alpha  occ. eigenvalues --   -0.26275
 Alpha virt. eigenvalues --   -0.09833  -0.07798   0.20403   0.26447   0.29319
 Alpha virt. eigenvalues --    0.29786   0.59355   0.65247   0.65254   0.70736
 Alpha virt. eigenvalues --    0.74349   0.74379   0.86218   0.87930   0.91457
 Alpha virt. eigenvalues --    0.99336   1.00715   1.15775   1.44466   1.46453
 Alpha virt. eigenvalues --    1.70550   1.70551   1.75874   1.76194   1.86178
 Alpha virt. eigenvalues --    1.92933   2.22483   2.24109   2.77512   2.79076
 Alpha virt. eigenvalues --    3.57369   3.84253   3.94292
          Condensed to atoms (all electrons):
               1          2          3
     1  S   15.486708   0.003735   0.003356
     2  O    0.003735   8.216068   0.033060
     3  O    0.003356   0.033060   8.216922
 Mulliken charges:
               1
     1  S    0.506201
     2  O   -0.252863
     3  O   -0.253338
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  S    0.506201
     2  O   -0.252863
     3  O   -0.253338
 Electronic spatial extent (au):  <R**2>=            160.6739
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0031    Y=             -0.3332    Z=              0.0000  Tot=              0.3332
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -26.4571   YY=            -22.0016   ZZ=            -21.3230
   XY=             -0.0066   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.1965   YY=              1.2589   ZZ=              1.9376
   XY=             -0.0066   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0028  YYY=             -1.4604  ZZZ=              0.0000  XYY=              0.0071
  XXY=              1.2458  XXZ=              0.0000  XZZ=              0.0021  YZZ=             -0.4717
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -147.1060 YYYY=            -22.6259 ZZZZ=            -20.0539 XXXY=             -0.0948
 XXXZ=              0.0000 YYYX=             -0.0831 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -27.0319 XXZZ=            -26.1553 YYZZ=             -7.1084
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0270
 N-N= 1.100294052699D+02 E-N=-1.519875801722D+03  KE= 5.463298767248D+02
 Symmetry A'   KE= 5.026275542840D+02
 Symmetry A"   KE= 4.370232244078D+01
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.001162265    0.150276756    0.000000000
      2        8           0.123410998   -0.075048511    0.000000000
      3        8          -0.122248733   -0.075228245    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.150276756 RMS     0.084361029

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.150118990 RMS     0.138369169
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           1.31048
           R2           0.00000   1.30686
           A1           0.00000   0.00000   0.25000
 ITU=  0
     Eigenvalues ---    0.25000   1.30686   1.31048
 RFO step:  Lambda=-9.10190533D-02 EMin= 2.50000000D-01
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.652
 Iteration  1 RMS(Cart)=  0.12562052 RMS(Int)=  0.05601411
 Iteration  2 RMS(Cart)=  0.06682436 RMS(Int)=  0.00253422
 Iteration  3 RMS(Cart)=  0.00240403 RMS(Int)=  0.00000022
 Iteration  4 RMS(Cart)=  0.00000027 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.44D-16 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.61984   0.13259   0.00000   0.06170   0.06170   2.68154
    R2        2.62085   0.13162   0.00000   0.06141   0.06141   2.68226
    A1        2.86198  -0.15012   0.00000  -0.28709  -0.28709   2.57489
         Item               Value     Threshold  Converged?
 Maximum Force            0.150119     0.000450     NO 
 RMS     Force            0.138369     0.000300     NO 
 Maximum Displacement     0.256431     0.001800     NO 
 RMS     Displacement     0.182046     0.001200     NO 
 Predicted change in Energy=-4.409964D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.155034   -0.746655    0.000000
      2          8           0        1.207926   -1.141538    0.000000
      3          8           0       -1.517288   -1.145317    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.419010   0.000000
     3  O    1.419390   2.725216   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000000    0.198386    0.000000
      2          8           0        1.362608   -0.197707    0.000000
      3          8           0       -1.362608   -0.199066    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    200.7580075      8.5087016      8.1627411
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       107.8821183222 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T EigKep=  1.63D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 Initial guess from the checkpoint file:  "H:\Exercise 3 TS comp\SO2 opt+freq B3LYP.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000440 Ang=   0.05 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
                 (A') (A") (A') (A") (A') (A')
       Virtual   (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A") (A") (A") (A") (A") (A") (A")
                 (A") (A") (A")
 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=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 ints in memory in symmetry-blocked form, NReq=1651836.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -548.542720508     A.U. after   14 cycles
            NFock= 14  Conv=0.71D-08     -V/T= 2.0044
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000741553    0.142749189    0.000000000
      2        8           0.049040658   -0.071396609    0.000000000
      3        8          -0.048299105   -0.071352580    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.142749189 RMS     0.062631495

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.147295380 RMS     0.100977764
 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= -5.79D-02 DEPred=-4.41D-02 R= 1.31D+00
 TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
 Trust test= 1.31D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           1.58199
           R2           0.27022   1.57578
           A1           0.16923   0.16793   0.08212
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.05052   1.30865   1.88072
 RFO step:  Lambda=-1.36733761D-01 EMin= 5.05201433D-02
 Skip linear search -- no minimum in search direction.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.596
 Iteration  1 RMS(Cart)=  0.12763235 RMS(Int)=  0.17672193
 Iteration  2 RMS(Cart)=  0.14971004 RMS(Int)=  0.06222453
 Iteration  3 RMS(Cart)=  0.08719360 RMS(Int)=  0.00318623
 Iteration  4 RMS(Cart)=  0.00275361 RMS(Int)=  0.00000036
 Iteration  5 RMS(Cart)=  0.00000051 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.44D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68154   0.06697   0.00000   0.06239   0.06239   2.74393
    R2        2.68226   0.06640   0.00000   0.06197   0.06197   2.74423
    A1        2.57489  -0.14730   0.00000  -0.49681  -0.49681   2.07808
         Item               Value     Threshold  Converged?
 Maximum Force            0.147295     0.000450     NO 
 RMS     Force            0.100978     0.000300     NO 
 Maximum Displacement     0.427730     0.001800     NO 
 RMS     Displacement     0.347587     0.001200     NO 
 Predicted change in Energy=-7.460300D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.155410   -0.520311    0.000000
      2          8           0        1.097100   -1.254884    0.000000
      3          8           0       -1.406087   -1.258317    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.452026   0.000000
     3  O    1.452186   2.503189   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000000    0.368145    0.000000
      2          8           0        1.251595   -0.367988    0.000000
      3          8           0       -1.251595   -0.368302    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     58.2985781     10.0850452      8.5977280
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       106.8213155431 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T EigKep=  1.73D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 Initial guess from the checkpoint file:  "H:\Exercise 3 TS comp\SO2 opt+freq B3LYP.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000172 Ang=   0.02 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
                 (A') (A") (A') (A") (A') (A')
       Virtual   (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A") (A") (A") (A") (A") (A") (A")
                 (A") (A") (A")
 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=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 ints in memory in symmetry-blocked form, NReq=1651836.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -548.587183168     A.U. after   14 cycles
            NFock= 14  Conv=0.45D-08     -V/T= 2.0048
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000192242    0.013588197    0.000000000
      2        8           0.012514259   -0.006828636    0.000000000
      3        8          -0.012322017   -0.006759561    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013588197 RMS     0.008065267

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.014249311 RMS     0.011573445
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -4.45D-02 DEPred=-7.46D-02 R= 5.96D-01
 TightC=F SS=  1.41D+00  RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00
 Trust test= 5.96D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           1.54495
           R2           0.23358   1.53955
           A1           0.11704   0.11602   0.32808
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.30956   1.30865   1.79438
 RFO step:  Lambda=-2.13007609D-04 EMin= 3.09561730D-01
 Quartic linear search produced a step of  0.01157.
 Iteration  1 RMS(Cart)=  0.00572311 RMS(Int)=  0.00000104
 Iteration  2 RMS(Cart)=  0.00000145 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 8.88D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.74393   0.01425   0.00072   0.00731   0.00804   2.75197
    R2        2.74423   0.01405   0.00072   0.00720   0.00791   2.75215
    A1        2.07808   0.00121  -0.00575   0.00513  -0.00062   2.07746
         Item               Value     Threshold  Converged?
 Maximum Force            0.014249     0.000450     NO 
 RMS     Force            0.011573     0.000300     NO 
 Maximum Displacement     0.006467     0.001800     NO 
 RMS     Displacement     0.005723     0.001200     NO 
 Predicted change in Energy=-1.130649D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.155435   -0.518626    0.000000
      2          8           0        1.100523   -1.255728    0.000000
      3          8           0       -1.409484   -1.259157    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.456279   0.000000
     3  O    1.456374   2.510009   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000000    0.369408    0.000000
      2          8           0        1.255004   -0.369314    0.000000
      3          8           0       -1.255004   -0.369502    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     57.9005079     10.0303183      8.5492928
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       106.5142122479 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T EigKep=  1.74D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 Initial guess from the checkpoint file:  "H:\Exercise 3 TS comp\SO2 opt+freq B3LYP.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000022 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
                 (A") (A') (A') (A") (A') (A')
       Virtual   (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A") (A") (A") (A") (A") (A") (A")
                 (A") (A") (A")
 Keep R1 ints in memory in symmetry-blocked form, NReq=1651836.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -548.587365778     A.U. after    8 cycles
            NFock=  8  Conv=0.70D-08     -V/T= 2.0048
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000112319    0.008319467    0.000000000
      2        8           0.007888984   -0.004178932    0.000000000
      3        8          -0.007776665   -0.004140535    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008319467 RMS     0.005017151

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008918983 RMS     0.007260929
 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    2    3    4
 DE= -1.83D-04 DEPred=-1.13D-04 R= 1.62D+00
 TightC=F SS=  1.41D+00  RLast= 1.13D-02 DXNew= 1.4270D+00 3.3887D-02
 Trust test= 1.62D+00 RLast= 1.13D-02 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.98200
           R2          -0.32194   0.99136
           A1           0.02085   0.02120   0.31933
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.31679   0.66724   1.30866
 RFO step:  Lambda=-2.02771023D-06 EMin= 3.16793782D-01
 Quartic linear search produced a step of  1.73330.
 Iteration  1 RMS(Cart)=  0.01082118 RMS(Int)=  0.00000422
 Iteration  2 RMS(Cart)=  0.00000572 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 0.00D+00 for atom     0.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.75197   0.00892   0.01393  -0.00004   0.01389   2.76585
    R2        2.75215   0.00880   0.01372  -0.00002   0.01369   2.76584
    A1        2.07746   0.00107  -0.00107   0.00252   0.00145   2.07891
         Item               Value     Threshold  Converged?
 Maximum Force            0.008919     0.000450     NO 
 RMS     Force            0.007261     0.000300     NO 
 Maximum Displacement     0.012940     0.001800     NO 
 RMS     Displacement     0.010824     0.001200     NO 
 Predicted change in Energy=-1.183458D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.155473   -0.516770    0.000000
      2          8           0        1.107370   -1.256657    0.000000
      3          8           0       -1.416293   -1.260084    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.463627   0.000000
     3  O    1.463620   2.523666   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000000    0.370801    0.000000
      2          8           0        1.261833   -0.370807    0.000000
      3          8           0       -1.261833   -0.370794    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     57.4665304      9.9220547      8.4611668
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       105.9774064416 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T EigKep=  1.75D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 Initial guess from the checkpoint file:  "H:\Exercise 3 TS comp\SO2 opt+freq B3LYP.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000034 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
                 (A") (A') (A') (A") (A') (A')
       Virtual   (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
                 (A') (A') (A') (A") (A") (A") (A") (A") (A") (A")
                 (A") (A") (A")
 Keep R1 ints in memory in symmetry-blocked form, NReq=1651836.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -548.587487633     A.U. after    9 cycles
            NFock=  9  Conv=0.36D-08     -V/T= 2.0049
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000006670    0.000051736    0.000000000
      2        8          -0.000024658   -0.000023916    0.000000000
      3        8           0.000017988   -0.000027820    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000051736 RMS     0.000023567

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000091551 RMS     0.000053128
 Search for a local minimum.
 Step number   5 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3    4    5
 DE= -1.22D-04 DEPred=-1.18D-04 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 1.96D-02 DXNew= 1.4270D+00 5.8670D-02
 Trust test= 1.03D+00 RLast= 1.96D-02 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.96978
           R2          -0.33425   0.97897
           A1           0.02644   0.02660   0.29590
 ITU=  1  1  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.29186   0.64414   1.30866
 RFO step:  Lambda=-2.80548453D-08 EMin= 2.91862647D-01
 Quartic linear search produced a step of -0.00116.
 Iteration  1 RMS(Cart)=  0.00024742 RMS(Int)=  0.00000003
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.44D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.76585  -0.00001  -0.00002   0.00002   0.00000   2.76586
    R2        2.76584   0.00000  -0.00002   0.00002   0.00001   2.76585
    A1        2.07891  -0.00009   0.00000  -0.00031  -0.00031   2.07860
         Item               Value     Threshold  Converged?
 Maximum Force            0.000092     0.000450     YES
 RMS     Force            0.000053     0.000300     YES
 Maximum Displacement     0.000248     0.001800     YES
 RMS     Displacement     0.000247     0.001200     YES
 Predicted change in Energy=-1.418783D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4636         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.4636         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              119.113          -DE/DX =   -0.0001              !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.155473   -0.516770    0.000000
      2          8           0        1.107370   -1.256657    0.000000
      3          8           0       -1.416293   -1.260084    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.463627   0.000000
     3  O    1.463620   2.523666   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000000    0.370801    0.000000
      2          8           0        1.261833   -0.370807    0.000000
      3          8           0       -1.261833   -0.370794    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     57.4665304      9.9220547      8.4611668

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
                 (A') (A") (A') (A") (A') (A')
       Virtual   (A") (A') (A') (A') (A") (A') (A') (A") (A") (A')
                 (A') (A') (A") (A') (A') (A") (A') (A') (A') (A')
                 (A") (A") (A') (A') (A') (A") (A") (A') (A') (A')
                 (A') (A') (A')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -89.08314 -19.21145 -19.21145  -8.12306  -6.08685
 Alpha  occ. eigenvalues --   -6.08671  -6.08152  -1.13822  -1.04703  -0.64398
 Alpha  occ. eigenvalues --   -0.49079  -0.48960  -0.48738  -0.36623  -0.35417
 Alpha  occ. eigenvalues --   -0.33016
 Alpha virt. eigenvalues --   -0.13293   0.04739   0.06803   0.23848   0.28661
 Alpha virt. eigenvalues --    0.32724   0.39490   0.65021   0.65445   0.65455
 Alpha virt. eigenvalues --    0.76731   0.78946   0.92173   0.94276   0.99015
 Alpha virt. eigenvalues --    0.99171   1.02732   1.13854   1.24188   1.29485
 Alpha virt. eigenvalues --    1.74003   1.74807   1.75586   1.77051   1.85661
 Alpha virt. eigenvalues --    1.96840   2.02314   2.18644   2.63515   2.76102
 Alpha virt. eigenvalues --    3.55810   3.58260   3.89247
          Condensed to atoms (all electrons):
               1          2          3
     1  S   14.666577   0.257408   0.257410
     2  O    0.257408   8.188990  -0.037093
     3  O    0.257410  -0.037093   8.188983
 Mulliken charges:
               1
     1  S    0.818605
     2  O   -0.409305
     3  O   -0.409300
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  S    0.818605
     2  O   -0.409305
     3  O   -0.409300
 Electronic spatial extent (au):  <R**2>=            158.5481
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              1.7769    Z=              0.0000  Tot=              1.7769
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -26.7718   YY=            -22.3877   ZZ=            -20.5957
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.5200   YY=              0.8640   ZZ=              2.6560
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0001  YYY=             -0.5664  ZZZ=              0.0000  XYY=              0.0000
  XXY=              1.5388  XXZ=              0.0000  XZZ=              0.0000  YZZ=             -0.1193
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -129.6238 YYYY=            -39.4501 ZZZZ=            -18.0048 XXXY=              0.0003
 XXXZ=              0.0000 YYYX=              0.0003 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -27.1374 XXZZ=            -23.1432 YYZZ=             -9.3865
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0001
 N-N= 1.059774064416D+02 E-N=-1.511904239301D+03  KE= 5.459053616142D+02
 Symmetry A'   KE= 5.022848742259D+02
 Symmetry A"   KE= 4.362048738836D+01
 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|O2S1|SJ1815|15-Dec
 -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult
 rafine||Title Card Required||0,1|S,-0.1554726488,-0.5167699042,0.|O,1.
 1073698655,-1.2566570798,0.|O,-1.4162934967,-1.260083806,0.||Version=E
 M64W-G09RevD.01|State=1-A'|HF=-548.5874876|RMSD=3.605e-009|RMSF=2.357e
 -005|Dipole=-0.0009608,0.6990686,0.|Quadrupole=-2.6170618,0.6423736,1.
 9746881,-0.0044249,0.,0.|PG=CS [SG(O2S1)]||@


 CHRISTMAS IS ON TOP OF A STEEP HILL.
 THE CLOSER YOU GET, THE STEEPER THE HILL IS.
          -- LINUS, OF PEANUTS
 Job cpu time:       0 days  0 hours  1 minutes 18.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Fri Dec 15 12:26:42 2017.
 Link1:  Proceeding to internal job step number  2.
 --------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq
 --------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "H:\Exercise 3 TS comp\SO2 opt+freq B3LYP.chk"
 -------------------
 Title Card Required
 -------------------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 S,0,-0.1554726488,-0.5167699042,0.
 O,0,1.1073698655,-1.2566570798,0.
 O,0,-1.4162934967,-1.260083806,0.
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4636         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.4636         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              119.113          calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.155473   -0.516770    0.000000
      2          8           0        1.107370   -1.256657    0.000000
      3          8           0       -1.416293   -1.260084    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  O    1.463627   0.000000
     3  O    1.463620   2.523666   0.000000
 Stoichiometry    O2S
 Framework group  CS[SG(O2S)]
 Deg. of freedom     3
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000000    0.370801    0.000000
      2          8           0        1.261833   -0.370807    0.000000
      3          8           0       -1.261833   -0.370794    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     57.4665304      9.9220547      8.4611668
 Standard basis: 6-31G(d) (6D, 7F)
 There are    36 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    13 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    36 symmetry adapted basis functions of A'  symmetry.
 There are    13 symmetry adapted basis functions of A"  symmetry.
    49 basis functions,   108 primitive gaussians,    49 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       105.9774064416 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    49 RedAO= T EigKep=  1.75D-02  NBF=    36    13
 NBsUse=    49 1.00D-06 EigRej= -1.00D+00 NBFU=    36    13
 Initial guess from the checkpoint file:  "H:\Exercise 3 TS comp\SO2 opt+freq B3LYP.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
                 (A') (A") (A') (A") (A') (A')
       Virtual   (A") (A') (A') (A') (A") (A') (A') (A") (A") (A')
                 (A') (A') (A") (A') (A') (A") (A') (A') (A') (A')
                 (A") (A") (A') (A') (A') (A") (A") (A') (A') (A')
                 (A') (A') (A')
 Keep R1 ints in memory in symmetry-blocked form, NReq=1651836.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -548.587487633     A.U. after    1 cycles
            NFock=  1  Conv=0.53D-09     -V/T= 2.0049
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    49
 NBasis=    49 NAE=    16 NBE=    16 NFC=     0 NFV=     0
 NROrb=     49 NOA=    16 NOB=    16 NVA=    33 NVB=    33
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     4 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
          IDoAtm=111
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
 Keep R1 ints in memory in symmetry-blocked form, NReq=1623486.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
      9 vectors produced by pass  0 Test12= 4.40D-15 8.33D-09 XBig12= 5.91D+01 6.43D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 4.40D-15 8.33D-09 XBig12= 2.30D+01 2.02D+00.
      9 vectors produced by pass  2 Test12= 4.40D-15 8.33D-09 XBig12= 5.41D-01 3.28D-01.
      9 vectors produced by pass  3 Test12= 4.40D-15 8.33D-09 XBig12= 2.09D-02 7.82D-02.
      9 vectors produced by pass  4 Test12= 4.40D-15 8.33D-09 XBig12= 1.42D-04 6.01D-03.
      9 vectors produced by pass  5 Test12= 4.40D-15 8.33D-09 XBig12= 3.95D-07 2.03D-04.
      5 vectors produced by pass  6 Test12= 4.40D-15 8.33D-09 XBig12= 4.66D-10 6.66D-06.
      2 vectors produced by pass  7 Test12= 4.40D-15 8.33D-09 XBig12= 3.43D-13 2.52D-07.
 InvSVY:  IOpt=1 It=  1 EMax= 6.66D-16
 Solved reduced A of dimension    61 with     9 vectors.
 Isotropic polarizability for W=    0.000000       19.38 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
                 (A') (A") (A') (A") (A') (A')
       Virtual   (A") (A') (A') (A') (A") (A') (A') (A") (A") (A')
                 (A') (A') (A") (A') (A') (A") (A') (A') (A') (A')
                 (A") (A") (A') (A') (A') (A") (A") (A') (A') (A')
                 (A') (A') (A')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -89.08314 -19.21145 -19.21145  -8.12306  -6.08685
 Alpha  occ. eigenvalues --   -6.08671  -6.08152  -1.13822  -1.04703  -0.64398
 Alpha  occ. eigenvalues --   -0.49079  -0.48960  -0.48738  -0.36623  -0.35417
 Alpha  occ. eigenvalues --   -0.33016
 Alpha virt. eigenvalues --   -0.13293   0.04739   0.06803   0.23848   0.28661
 Alpha virt. eigenvalues --    0.32724   0.39490   0.65021   0.65445   0.65455
 Alpha virt. eigenvalues --    0.76731   0.78946   0.92173   0.94276   0.99015
 Alpha virt. eigenvalues --    0.99171   1.02732   1.13854   1.24188   1.29485
 Alpha virt. eigenvalues --    1.74003   1.74807   1.75586   1.77051   1.85661
 Alpha virt. eigenvalues --    1.96840   2.02314   2.18644   2.63515   2.76102
 Alpha virt. eigenvalues --    3.55810   3.58260   3.89247
          Condensed to atoms (all electrons):
               1          2          3
     1  S   14.666577   0.257408   0.257410
     2  O    0.257408   8.188990  -0.037093
     3  O    0.257410  -0.037093   8.188983
 Mulliken charges:
               1
     1  S    0.818605
     2  O   -0.409305
     3  O   -0.409300
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  S    0.818605
     2  O   -0.409305
     3  O   -0.409300
 APT charges:
               1
     1  S    1.032639
     2  O   -0.516319
     3  O   -0.516320
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  S    1.032639
     2  O   -0.516319
     3  O   -0.516320
 Electronic spatial extent (au):  <R**2>=            158.5481
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              1.7769    Z=              0.0000  Tot=              1.7769
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -26.7718   YY=            -22.3877   ZZ=            -20.5957
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.5200   YY=              0.8640   ZZ=              2.6560
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0001  YYY=             -0.5664  ZZZ=              0.0000  XYY=              0.0000
  XXY=              1.5388  XXZ=              0.0000  XZZ=              0.0000  YZZ=             -0.1193
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -129.6238 YYYY=            -39.4501 ZZZZ=            -18.0048 XXXY=              0.0003
 XXXZ=              0.0000 YYYX=              0.0003 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -27.1374 XXZZ=            -23.1432 YYZZ=             -9.3865
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0001
 N-N= 1.059774064416D+02 E-N=-1.511904239161D+03  KE= 5.459053615427D+02
 Symmetry A'   KE= 5.022848741711D+02
 Symmetry A"   KE= 4.362048737161D+01
  Exact polarizability:  29.118   0.000  15.921   0.000   0.000  13.098
 Approx polarizability:  73.220   0.000  24.588   0.000   0.000  19.615
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -9.9045   -2.7265   -0.0034   -0.0030    0.0029    4.0333
 Low frequencies ---  502.7045 1140.9488 1338.1926
 Diagonal vibrational polarizability:
        2.4823271       4.1920948       0.0000000
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                     A'                     A'                     A'
 Frequencies --    502.7045              1140.9488              1338.1926
 Red. masses --     18.5547                18.0117                20.3273
 Frc consts  --      2.7627                13.8145                21.4470
 IR Inten    --     33.9981                27.6521               165.1822
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  16     0.00   0.40   0.00     0.00   0.36   0.00     0.52   0.00   0.00
     2   8    -0.51  -0.40   0.00     0.56  -0.36   0.00    -0.52   0.31   0.00
     3   8     0.51  -0.40   0.00    -0.56  -0.36   0.00    -0.52  -0.31   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number 16 and mass  31.97207
 Atom     2 has atomic number  8 and mass  15.99491
 Atom     3 has atomic number  8 and mass  15.99491
 Molecular mass:    63.96190 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --    31.40508 181.89188 213.29697
           X            1.00000   0.00001   0.00000
           Y           -0.00001   1.00000   0.00000
           Z            0.00000   0.00000   1.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      2.75796     0.47618     0.40607
 Rotational constants (GHZ):          57.46653     9.92205     8.46117
 Zero-point vibrational energy      17835.4 (Joules/Mol)
                                    4.26276 (Kcal/Mol)
 Warning -- explicit consideration of   1 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    723.28  1641.57  1925.36
          (Kelvin)
 
 Zero-point correction=                           0.006793 (Hartree/Particle)
 Thermal correction to Energy=                    0.009879
 Thermal correction to Enthalpy=                  0.010823
 Thermal correction to Gibbs Free Energy=        -0.018084
 Sum of electronic and zero-point Energies=           -548.580694
 Sum of electronic and thermal Energies=              -548.577609
 Sum of electronic and thermal Enthalpies=            -548.576665
 Sum of electronic and thermal Free Energies=         -548.605572
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    6.199              7.583             60.840
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             38.386
 Rotational               0.889              2.981             21.726
 Vibrational              4.421              1.621              0.727
 Vibration     1          0.858              1.244              0.651
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.208020D+09          8.318105         19.153144
 Total V=0       0.277158D+12         11.442728         26.347855
 Vib (Bot)       0.827985D-03         -3.081978         -7.096516
 Vib (Bot)    1  0.326152D+00         -0.486580         -1.120391
 Vib (V=0)       0.110318D+01          0.042645          0.098194
 Vib (V=0)    1  0.109697D+01          0.040195          0.092553
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.201065D+08          7.303337         16.816555
 Rotational      0.124953D+05          4.096745          9.433105
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000006669    0.000051745    0.000000000
      2        8          -0.000024656   -0.000023921    0.000000000
      3        8           0.000017986   -0.000027824    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000051745 RMS     0.000023570
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000091559 RMS     0.000053132
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.62352
           R2           0.00188   0.62355
           A1           0.02186   0.02186   0.37000
 ITU=  0
     Eigenvalues ---    0.36631   0.62165   0.62910
 Angle between quadratic step and forces=   4.92 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00019844 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.22D-16 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.76585  -0.00001   0.00000  -0.00001  -0.00001   2.76585
    R2        2.76584   0.00000   0.00000   0.00001   0.00001   2.76585
    A1        2.07891  -0.00009   0.00000  -0.00025  -0.00025   2.07867
         Item               Value     Threshold  Converged?
 Maximum Force            0.000092     0.000450     YES
 RMS     Force            0.000053     0.000300     YES
 Maximum Displacement     0.000197     0.001800     YES
 RMS     Displacement     0.000198     0.001200     YES
 Predicted change in Energy=-1.135298D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4636         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.4636         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              119.113          -DE/DX =   -0.0001              !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d)|O2S1|SJ1815|15-Dec
 -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(
 d) Freq||Title Card Required||0,1|S,-0.1554726488,-0.5167699042,0.|O,1
 .1073698655,-1.2566570798,0.|O,-1.4162934967,-1.260083806,0.||Version=
 EM64W-G09RevD.01|State=1-A'|HF=-548.5874876|RMSD=5.264e-010|RMSF=2.357
 e-005|ZeroPoint=0.0067931|Thermal=0.0098786|Dipole=-0.0009608,0.699068
 7,0.|DipoleDeriv=1.5934708,0.0007988,0.,0.0008047,1.0055942,0.,0.,0.,0
 .4988516,-0.79717,-0.0000212,0.,0.3212665,-0.5023606,0.,0.,0.,-0.24942
 75,-0.7963008,-0.0007775,0.,-0.3220712,-0.5032336,0.,0.,0.,-0.2494241|
 Polar=29.1177501,0.0178643,15.921514,0.,0.,13.0982778|PG=CS [SG(O2S1)]
 |NImag=0||0.92409401,0.00067428,0.43732670,0.,0.,-0.00005929,-0.462709
 89,0.22291845,0.,0.48342754,0.27121827,-0.21798831,0.,-0.24700007,0.18
 846279,0.,0.,0.00002823,0.,0.,-0.00001569,-0.46138412,-0.22359273,0.,-
 0.02071766,-0.02421820,0.,0.48210178,-0.27189255,-0.21933840,0.,0.0240
 8162,0.02952552,0.,0.24781093,0.18981288,0.,0.,0.00003106,0.,0.,-0.000
 01254,0.,0.,-0.00001853||-0.00000667,-0.00005175,0.,0.00002466,0.00002
 392,0.,-0.00001799,0.00002782,0.|||@


 YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4.
 -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974
 Job cpu time:       0 days  0 hours  0 minutes 14.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Fri Dec 15 12:26:56 2017.