View source for SJL1218 SF4 OPT POP.LOG

 Default is to use a total of   8 processors:
                                8 via shared-memory
                                1 via Linda
 Entering Link 1 = C:\G09W\l1.exe PID=      8584.
  
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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
                14-Mar-2019 
 ******************************************
 %chk=H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk
 Default route:  MaxDisk=10GB
 ----------------------------------------------------------------------
 # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine 
 pop=(full,nbo)
 ----------------------------------------------------------------------
 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=101,11=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=3,28=1,40=1/1,7;
 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=101,11=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=3,19=2,28=1,40=1/1,7;
 99/9=1/99;
 ----------------
 sf4 optimisation
 ----------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 S                    -0.30275   0.45935  -0.22335 
 F                    -1.92605   0.30703   0.03001 
 F                    -0.54708   0.76078   1.28762 
 F                    -1.08294  -0.35767  -1.45327 
 F                     1.29449   0.20802  -0.17544 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.65           estimate D2E/DX2                !
 ! R2    R(1,3)                  1.56           estimate D2E/DX2                !
 ! R3    R(1,4)                  1.67           estimate D2E/DX2                !
 ! R4    R(1,5)                  1.6176         estimate D2E/DX2                !
 ! A1    A(2,1,3)               73.4422         estimate D2E/DX2                !
 ! A2    A(2,1,4)               66.9402         estimate D2E/DX2                !
 ! A3    A(2,1,5)              162.2776         estimate D2E/DX2                !
 ! A4    A(3,1,4)              137.2811         estimate D2E/DX2                !
 ! A5    A(3,1,5)               98.9739         estimate D2E/DX2                !
 ! A6    A(4,1,5)              114.0227         estimate D2E/DX2                !
 ! D1    D(2,1,4,3)            -23.4242         estimate D2E/DX2                !
 ! D2    D(2,1,5,3)            -63.0227         estimate D2E/DX2                !
 ! D3    D(2,1,5,4)             89.1935         estimate D2E/DX2                !
 ! D4    D(3,1,5,4)            152.2162         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=     24 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.302749    0.459351   -0.223350
      2          9           0       -1.926050    0.307033    0.030015
      3          9           0       -0.547083    0.760780    1.287624
      4          9           0       -1.082935   -0.357666   -1.453266
      5          9           0        1.294495    0.208019   -0.175435
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.650000   0.000000
     3  F    1.560000   1.920681   0.000000
     4  F    1.670000   1.831062   3.008410   0.000000
     5  F    1.617606   3.228610   2.416091   2.757721   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.166613   -0.086877    0.182280
      2          9           0        1.336002    0.561698   -0.027482
      3          9           0       -0.373917    1.433550   -0.098658
      4          9           0        1.008768   -1.238283   -0.103457
      5          9           0       -1.674652   -0.602517   -0.094456
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      6.0933431      4.5244348      2.6408106
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       294.3006302076 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  5.83D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 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.
 Keep R1 ints in memory in canonical form, NReq=5933369.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 EnCoef did     3 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -797.301458020     A.U. after   19 cycles
            NFock= 19  Conv=0.52D-08     -V/T= 2.0041

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

            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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -89.17221 -24.77167 -24.75569 -24.70714 -24.66391
 Alpha  occ. eigenvalues --   -8.19601  -6.16056  -6.16031  -6.15264  -1.32017
 Alpha  occ. eigenvalues --   -1.25807  -1.22994  -1.13202  -0.78653  -0.61197
 Alpha  occ. eigenvalues --   -0.60257  -0.55936  -0.52798  -0.48467  -0.47406
 Alpha  occ. eigenvalues --   -0.46682  -0.45431  -0.40379  -0.37968  -0.31244
 Alpha  occ. eigenvalues --   -0.30945
 Alpha virt. eigenvalues --   -0.17681   0.02520   0.08410   0.20984   0.29133
 Alpha virt. eigenvalues --    0.31371   0.31912   0.57049   0.59276   0.68372
 Alpha virt. eigenvalues --    0.76215   0.85574   1.07136   1.08976   1.12269
 Alpha virt. eigenvalues --    1.16355   1.17566   1.18287   1.20133   1.24099
 Alpha virt. eigenvalues --    1.24744   1.28859   1.30561   1.41133   1.44715
 Alpha virt. eigenvalues --    1.55154   1.61902   1.66685   1.68954   1.71474
 Alpha virt. eigenvalues --    1.75100   1.76770   1.78759   1.82128   1.84000
 Alpha virt. eigenvalues --    1.87314   1.90728   1.91861   1.93135   2.00442
 Alpha virt. eigenvalues --    2.03951   2.09123   2.38167   2.42396   2.53574
 Alpha virt. eigenvalues --    2.60124   2.90363   2.98142   3.84013   3.92330
 Alpha virt. eigenvalues --    4.15203   4.25240   4.44148
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                           O         O         O         O         O
     Eigenvalues --   -89.17221 -24.77167 -24.75569 -24.70714 -24.66391
   1 1   S  1S          0.99613   0.00000   0.00001   0.00000   0.00000
   2        2S          0.01484  -0.00002  -0.00004   0.00001   0.00000
   3        2PX         0.00001   0.00011   0.00002  -0.00007  -0.00008
   4        2PY         0.00003   0.00003  -0.00013   0.00007  -0.00004
   5        2PZ        -0.00014   0.00002   0.00002   0.00002   0.00002
   6        3S         -0.02410  -0.00051  -0.00023  -0.00045  -0.00051
   7        3PX        -0.00001  -0.00032  -0.00012   0.00016   0.00014
   8        3PY         0.00001  -0.00007   0.00054  -0.00016   0.00007
   9        3PZ         0.00006  -0.00008  -0.00010  -0.00004  -0.00004
  10        4S          0.00256  -0.00060  -0.00085  -0.00075  -0.00073
  11        4PX         0.00005   0.00116   0.00016  -0.00068  -0.00103
  12        4PY        -0.00003   0.00039  -0.00089   0.00069  -0.00044
  13        4PZ         0.00001   0.00015   0.00016   0.00015   0.00010
  14        5XX         0.00856   0.00075   0.00002   0.00029   0.00068
  15        5YY         0.00857   0.00015   0.00073   0.00041   0.00016
  16        5ZZ         0.00859   0.00016   0.00011   0.00018   0.00018
  17        5XY         0.00000   0.00028  -0.00016  -0.00033   0.00033
  18        5XZ         0.00000   0.00009   0.00003  -0.00006  -0.00003
  19        5YZ         0.00000   0.00002  -0.00014   0.00005  -0.00002
  20 2   F  1S          0.00003   0.00009  -0.00014  -0.00034   0.99291
  21        2S          0.00020   0.00047  -0.00020  -0.00022   0.01937
  22        2PX        -0.00002  -0.00003   0.00010   0.00006  -0.00047
  23        2PY        -0.00001  -0.00001  -0.00001   0.00010  -0.00017
  24        2PZ         0.00000   0.00003   0.00000  -0.00001   0.00004
  25        3S         -0.00035  -0.00155   0.00057   0.00047   0.01633
  26        3PX        -0.00010   0.00022  -0.00006  -0.00017   0.00004
  27        3PY        -0.00004   0.00010  -0.00013   0.00002   0.00003
  28        3PZ         0.00001  -0.00013   0.00003   0.00004   0.00002
  29        4XX         0.00001   0.00025  -0.00013  -0.00012  -0.00849
  30        4YY         0.00013   0.00033  -0.00017  -0.00005  -0.00836
  31        4ZZ         0.00017   0.00034  -0.00017  -0.00016  -0.00830
  32        4XY        -0.00007  -0.00006   0.00003   0.00006  -0.00010
  33        4XZ         0.00003   0.00005  -0.00001  -0.00001   0.00003
  34        4YZ         0.00001   0.00002  -0.00001   0.00000   0.00001
  35 3   F  1S          0.00003  -0.00004   0.99293   0.00006   0.00008
  36        2S          0.00014   0.00001   0.01947   0.00023  -0.00021
  37        2PX         0.00000  -0.00001  -0.00003  -0.00003  -0.00007
  38        2PY         0.00003  -0.00002  -0.00065  -0.00001   0.00007
  39        2PZ         0.00000   0.00000   0.00005   0.00003  -0.00001
  40        3S         -0.00014   0.00005   0.01596  -0.00076   0.00064
  41        3PX         0.00000  -0.00001   0.00000   0.00012  -0.00003
  42        3PY        -0.00014  -0.00004   0.00031   0.00007  -0.00013
  43        3PZ         0.00002   0.00000  -0.00003  -0.00011   0.00003
  44        4XX         0.00013   0.00001  -0.00821   0.00017  -0.00020
  45        4YY        -0.00010  -0.00001  -0.00857   0.00013  -0.00013
  46        4ZZ         0.00013   0.00003  -0.00821   0.00017  -0.00017
  47        4XY         0.00004  -0.00007   0.00006  -0.00005  -0.00001
  48        4XZ        -0.00001  -0.00001  -0.00001   0.00001   0.00001
  49        4YZ         0.00005  -0.00001   0.00007   0.00005  -0.00001
  50 4   F  1S          0.00003  -0.00004   0.00002   0.99294   0.00030
  51        2S          0.00017  -0.00001   0.00018   0.01934  -0.00023
  52        2PX        -0.00001   0.00002  -0.00002  -0.00041   0.00001
  53        2PY         0.00002   0.00001  -0.00001   0.00020  -0.00012
  54        2PZ         0.00001   0.00001   0.00003   0.00001  -0.00001
  55        3S         -0.00027  -0.00004  -0.00058   0.01617   0.00055
  56        3PX        -0.00010  -0.00013   0.00007   0.00001  -0.00013
  57        3PY         0.00009   0.00001   0.00005   0.00004   0.00008
  58        3PZ         0.00001  -0.00003  -0.00009   0.00003   0.00004
  59        4XX         0.00006   0.00005   0.00010  -0.00835  -0.00018
  60        4YY         0.00005   0.00004   0.00016  -0.00836  -0.00003
  61        4ZZ         0.00013  -0.00001   0.00014  -0.00827  -0.00017
  62        4XY         0.00009  -0.00001  -0.00002   0.00010  -0.00001
  63        4XZ         0.00003  -0.00001   0.00003   0.00002   0.00000
  64        4YZ        -0.00002   0.00000  -0.00001  -0.00002   0.00002
  65 5   F  1S          0.00002   0.99293   0.00004   0.00006   0.00007
  66        2S          0.00012   0.01925   0.00003   0.00004   0.00042
  67        2PX        -0.00001   0.00048   0.00002  -0.00001   0.00002
  68        2PY         0.00000   0.00017   0.00000   0.00003   0.00000
  69        2PZ         0.00000  -0.00002   0.00001   0.00001   0.00004
  70        3S         -0.00007   0.01643   0.00004  -0.00014  -0.00136
  71        3PX         0.00015  -0.00008   0.00000   0.00012  -0.00021
  72        3PY         0.00006  -0.00003   0.00004  -0.00014  -0.00005
  73        3PZ         0.00002   0.00004   0.00000  -0.00003  -0.00014
  74        4XX        -0.00008  -0.00855   0.00005   0.00011   0.00019
  75        4YY         0.00008  -0.00832  -0.00005   0.00002   0.00030
  76        4ZZ         0.00009  -0.00830   0.00006   0.00006   0.00030
  77        4XY        -0.00007  -0.00010  -0.00003  -0.00001  -0.00004
  78        4XZ        -0.00004  -0.00005   0.00000   0.00001  -0.00007
  79        4YZ        -0.00001  -0.00002   0.00001  -0.00002  -0.00002
                           6         7         8         9        10
                           O         O         O         O         O
     Eigenvalues --    -8.19601  -6.16056  -6.16031  -6.15264  -1.32017
   1 1   S  1S         -0.27993  -0.00107  -0.00004  -0.00640   0.03185
   2        2S          1.02284   0.00394   0.00014   0.02391  -0.14334
   3        2PX        -0.00039   0.97831   0.06439  -0.14215   0.00312
   4        2PY         0.00362  -0.08722   0.97404  -0.15912  -0.03510
   5        2PZ        -0.02176   0.12944   0.16986   0.96837   0.02162
   6        3S          0.06909  -0.00180  -0.00091  -0.00436   0.27626
   7        3PX         0.00010   0.03237   0.00215  -0.00448  -0.00429
   8        3PY         0.00112  -0.00285   0.03179  -0.00505   0.06866
   9        3PZ        -0.00259   0.00366   0.00446   0.02638  -0.04789
  10        4S         -0.01100   0.00012   0.00132   0.00070   0.01613
  11        4PX        -0.00064  -0.00447  -0.00042   0.00102   0.00163
  12        4PY        -0.00002   0.00021  -0.00509   0.00092  -0.00468
  13        4PZ         0.00058  -0.00080  -0.00136  -0.00672   0.00340
  14        5XX        -0.01280   0.00080  -0.00053   0.00271   0.00455
  15        5YY        -0.01331   0.00081   0.00281   0.00206   0.01644
  16        5ZZ        -0.01584   0.00022  -0.00037  -0.00058  -0.02710
  17        5XY         0.00013  -0.00039   0.00036   0.00003   0.00241
  18        5XZ         0.00013  -0.00289  -0.00016   0.00025   0.00149
  19        5YZ        -0.00010   0.00037  -0.00273   0.00081  -0.00942
  20 2   F  1S         -0.00011   0.00004   0.00003   0.00008  -0.07492
  21        2S         -0.00021   0.00100   0.00054   0.00027   0.16803
  22        2PX        -0.00009  -0.00025  -0.00008   0.00000  -0.04629
  23        2PY        -0.00006  -0.00007  -0.00015   0.00002  -0.01321
  24        2PZ         0.00002   0.00000  -0.00001   0.00001   0.00270
  25        3S          0.00073  -0.00346  -0.00194  -0.00065   0.14010
  26        3PX         0.00176   0.00319   0.00150  -0.00057  -0.01931
  27        3PY         0.00079   0.00122   0.00101  -0.00030  -0.00568
  28        3PZ        -0.00027  -0.00038  -0.00016  -0.00006   0.00023
  29        4XX        -0.00104  -0.00037  -0.00043   0.00040   0.01067
  30        4YY        -0.00019   0.00051   0.00055   0.00018   0.00539
  31        4ZZ        -0.00013   0.00063   0.00031   0.00009   0.00434
  32        4XY        -0.00050  -0.00074  -0.00004   0.00006   0.00361
  33        4XZ         0.00014   0.00015   0.00018   0.00058  -0.00025
  34        4YZ         0.00005   0.00012  -0.00006   0.00026  -0.00021
  35 3   F  1S         -0.00004  -0.00013   0.00001   0.00009  -0.15762
  36        2S          0.00030  -0.00108   0.00151   0.00010   0.35413
  37        2PX        -0.00002  -0.00002   0.00003  -0.00001   0.01306
  38        2PY        -0.00023   0.00025  -0.00042   0.00010  -0.08326
  39        2PZ         0.00005  -0.00002   0.00004   0.00003   0.01139
  40        3S         -0.00139   0.00354  -0.00557  -0.00003   0.31371
  41        3PX        -0.00011  -0.00026  -0.00061   0.00016   0.00569
  42        3PY         0.00250  -0.00159   0.00460  -0.00086  -0.04474
  43        3PZ        -0.00046   0.00015  -0.00081  -0.00020   0.00435
  44        4XX         0.00027  -0.00078   0.00096   0.00011   0.00614
  45        4YY        -0.00060  -0.00034  -0.00043   0.00026   0.02749
  46        4ZZ         0.00018  -0.00089   0.00083  -0.00007   0.00655
  47        4XY         0.00003   0.00073   0.00040  -0.00015  -0.00270
  48        4XZ         0.00000  -0.00014  -0.00009  -0.00007   0.00043
  49        4YZ         0.00012   0.00009   0.00033   0.00073  -0.00248
  50 4   F  1S         -0.00007   0.00000  -0.00010   0.00008  -0.05183
  51        2S         -0.00007   0.00068  -0.00108   0.00039   0.11377
  52        2PX        -0.00012  -0.00013   0.00023  -0.00004  -0.01730
  53        2PY         0.00006   0.00012  -0.00022   0.00003   0.02427
  54        2PZ         0.00002   0.00002  -0.00002   0.00002   0.00329
  55        3S          0.00035  -0.00229   0.00330  -0.00110   0.10469
  56        3PX         0.00139   0.00201  -0.00211  -0.00001  -0.01181
  57        3PY        -0.00112  -0.00199   0.00196   0.00005   0.01431
  58        3PZ        -0.00028  -0.00053   0.00040  -0.00008   0.00122
  59        4XX        -0.00052   0.00011   0.00014   0.00019   0.00494
  60        4YY        -0.00032  -0.00039  -0.00056   0.00039   0.00499
  61        4ZZ         0.00002   0.00033  -0.00091   0.00014   0.00090
  62        4XY         0.00057   0.00093  -0.00060  -0.00005  -0.00437
  63        4XZ         0.00012   0.00020  -0.00008   0.00044  -0.00030
  64        4YZ        -0.00010  -0.00027   0.00001  -0.00039   0.00052
  65 5   F  1S          0.00004  -0.00009  -0.00001   0.00004  -0.08966
  66        2S          0.00062  -0.00148  -0.00043   0.00035   0.20025
  67        2PX         0.00023  -0.00035  -0.00021   0.00006   0.04161
  68        2PY         0.00008  -0.00020   0.00004   0.00001   0.01787
  69        2PZ         0.00005  -0.00002   0.00000   0.00003   0.00449
  70        3S         -0.00212   0.00518   0.00142  -0.00097   0.18354
  71        3PX        -0.00232   0.00380   0.00184  -0.00054   0.02602
  72        3PY        -0.00085   0.00173  -0.00006  -0.00011   0.01052
  73        3PZ        -0.00044   0.00058   0.00022  -0.00029   0.00166
  74        4XX        -0.00037  -0.00002   0.00064  -0.00003   0.01436
  75        4YY         0.00038  -0.00069  -0.00068   0.00025   0.00461
  76        4ZZ         0.00050  -0.00104  -0.00039   0.00008   0.00296
  77        4XY        -0.00040   0.00082  -0.00039  -0.00001   0.00439
  78        4XZ        -0.00014   0.00005   0.00001  -0.00068   0.00077
  79        4YZ        -0.00007   0.00008  -0.00011  -0.00023   0.00029
                          11        12        13        14        15
                           O         O         O         O         O
     Eigenvalues --    -1.25807  -1.22994  -1.13202  -0.78653  -0.61197
   1 1   S  1S          0.00383   0.00878  -0.00008   0.06558  -0.00030
   2        2S         -0.01716  -0.03903   0.00055  -0.28790  -0.00064
   3        2PX         0.05320  -0.05045  -0.01943   0.01526   0.11536
   4        2PY         0.04094   0.04690  -0.02042  -0.00105   0.11289
   5        2PZ         0.00298   0.00491  -0.00224   0.02627   0.00297
   6        3S          0.03505   0.07864  -0.00209   0.69585  -0.00850
   7        3PX        -0.10623   0.10232   0.03923  -0.03819  -0.29685
   8        3PY        -0.08107  -0.09362   0.04359   0.00374  -0.29000
   9        3PZ        -0.00651  -0.01217   0.00414  -0.07564  -0.00731
  10        4S          0.00170   0.01050   0.00207   0.11521   0.02875
  11        4PX         0.00426  -0.00301   0.00020   0.00001   0.00138
  12        4PY         0.00427   0.00283   0.00233  -0.00830  -0.00255
  13        4PZ         0.00035  -0.00008   0.00007   0.00471  -0.00652
  14        5XX         0.02458   0.02279   0.02402  -0.01132   0.03026
  15        5YY        -0.02599  -0.01607  -0.01840  -0.00938  -0.03773
  16        5ZZ        -0.00227  -0.00625  -0.00070  -0.01257   0.00274
  17        5XY         0.01594  -0.00694   0.03536  -0.00020   0.00757
  18        5XZ         0.01435  -0.01302  -0.00293   0.00399   0.02569
  19        5YZ         0.01110   0.01332  -0.00466  -0.00009   0.02446
  20 2   F  1S          0.04906  -0.08863  -0.18556   0.05546  -0.04754
  21        2S         -0.10642   0.19457   0.40437  -0.11153   0.10466
  22        2PX         0.02425  -0.02570  -0.04686  -0.09878   0.21217
  23        2PY         0.00463  -0.03871  -0.00824  -0.04016   0.04426
  24        2PZ        -0.00136   0.00282   0.00674   0.01069  -0.02619
  25        3S         -0.10148   0.18619   0.42777  -0.18628   0.15440
  26        3PX         0.01189  -0.01713  -0.04111  -0.04964   0.12524
  27        3PY         0.00312  -0.01846  -0.01236  -0.02052   0.02535
  28        3PZ        -0.00043   0.00096   0.00351   0.00497  -0.01430
  29        4XX        -0.00632   0.00998   0.01872   0.01055  -0.01219
  30        4YY        -0.00206   0.00442   0.00392   0.00295   0.00139
  31        4ZZ        -0.00070   0.00226   0.00229   0.00362   0.00191
  32        4XY        -0.00290   0.00480   0.00796   0.00476  -0.00381
  33        4XZ         0.00072  -0.00053  -0.00119  -0.00078   0.00156
  34        4YZ         0.00037  -0.00006  -0.00045  -0.00029   0.00018
  35 3   F  1S          0.08719   0.11111   0.06338   0.07152  -0.03476
  36        2S         -0.19729  -0.24965  -0.14016  -0.15335   0.06741
  37        2PX        -0.01333   0.00587   0.02254   0.01317  -0.16497
  38        2PY         0.03219   0.03828   0.00966  -0.18748   0.24312
  39        2PZ        -0.00563  -0.00610  -0.00172   0.02590  -0.06350
  40        3S         -0.18067  -0.23816  -0.15380  -0.23295   0.13364
  41        3PX        -0.00602   0.00199   0.00936   0.00494  -0.10368
  42        3PY         0.01660   0.02446   0.01490  -0.09845   0.13885
  43        3PZ        -0.00190  -0.00265  -0.00227   0.01198  -0.03621
  44        4XX        -0.00313  -0.00321   0.00045  -0.00092  -0.00225
  45        4YY        -0.01092  -0.01607  -0.00751   0.01591  -0.01422
  46        4ZZ        -0.00399  -0.00421  -0.00083   0.00061  -0.00240
  47        4XY         0.00140   0.00088   0.00006  -0.00121   0.01050
  48        4XZ         0.00006  -0.00023  -0.00013   0.00005  -0.00140
  49        4YZ         0.00053   0.00158   0.00067  -0.00207   0.00294
  50 4   F  1S          0.01424  -0.17097   0.13693   0.05585   0.00229
  51        2S         -0.03404   0.37979  -0.30109  -0.11779  -0.00995
  52        2PX        -0.00029  -0.04100   0.03358  -0.09543  -0.02877
  53        2PY        -0.00866   0.05076   0.00216   0.07392  -0.03521
  54        2PZ        -0.00097   0.00810  -0.00323   0.01534  -0.00577
  55        3S         -0.02537   0.36087  -0.31921  -0.18024  -0.00072
  56        3PX        -0.00203  -0.02564   0.02751  -0.05419  -0.01982
  57        3PY        -0.00240   0.02865  -0.01101   0.03842  -0.02090
  58        3PZ         0.00015   0.00301  -0.00278   0.00617  -0.00333
  59        4XX        -0.00094   0.01441  -0.00980   0.00753   0.00251
  60        4YY        -0.00181   0.01339  -0.00648   0.00472  -0.00477
  61        4ZZ        -0.00182   0.00544  -0.00194   0.00135  -0.00298
  62        4XY        -0.00031  -0.00999   0.00825  -0.00662   0.00116
  63        4XZ        -0.00025  -0.00059   0.00060  -0.00092  -0.00015
  64        4YZ         0.00031   0.00108  -0.00091   0.00065  -0.00022
  65 5   F  1S         -0.20317   0.01036  -0.01746   0.06904   0.04734
  66        2S          0.45678  -0.02342   0.04122  -0.14912  -0.09996
  67        2PX         0.06794  -0.00075   0.00014   0.17788   0.36953
  68        2PY         0.02151  -0.00580  -0.00017   0.06087   0.08374
  69        2PZ         0.00813  -0.00023   0.00055   0.02494   0.06908
  70        3S          0.43006  -0.02148   0.03991  -0.22270  -0.16961
  71        3PX         0.04246   0.00045  -0.00041   0.09640   0.22324
  72        3PY         0.01371  -0.00289  -0.00055   0.03226   0.04927
  73        3PZ         0.00288   0.00010   0.00018   0.01076   0.03892
  74        4XX         0.02600  -0.00143  -0.00040   0.01394   0.02074
  75        4YY         0.00927  -0.00109   0.00106   0.00135   0.00064
  76        4ZZ         0.00749  -0.00066   0.00167   0.00049  -0.00123
  77        4XY         0.00741  -0.00075  -0.00053   0.00524   0.00605
  78        4XZ         0.00092  -0.00035  -0.00078   0.00137   0.00265
  79        4YZ         0.00071   0.00005  -0.00025   0.00049   0.00067
                          16        17        18        19        20
                           O         O         O         O         O
     Eigenvalues --    -0.60257  -0.55936  -0.52798  -0.48467  -0.47406
   1 1   S  1S          0.00802   0.00844  -0.00035  -0.00100  -0.00153
   2        2S         -0.03493  -0.03456   0.00074   0.00683   0.00852
   3        2PX        -0.11623   0.00286   0.01495  -0.00055  -0.01194
   4        2PY         0.11975   0.00011   0.01219  -0.00519  -0.01338
   5        2PZ         0.00164  -0.15462   0.00086   0.00014  -0.00273
   6        3S          0.08828   0.10128  -0.00592  -0.00494  -0.01355
   7        3PX         0.30006  -0.00701  -0.04040   0.00312   0.03159
   8        3PY        -0.30781  -0.00097  -0.02920   0.01517   0.03649
   9        3PZ        -0.00636   0.40222  -0.00199  -0.00130   0.00756
  10        4S          0.03753  -0.01693   0.00555  -0.03396  -0.02522
  11        4PX         0.00439  -0.01589   0.04347  -0.01435   0.03530
  12        4PY        -0.02304  -0.00009  -0.06929   0.02063   0.08822
  13        4PZ        -0.00385   0.15518  -0.00264   0.01276  -0.00004
  14        5XX         0.01066   0.01660  -0.03910   0.04491   0.06407
  15        5YY        -0.01824   0.01647   0.03830  -0.03935  -0.05729
  16        5ZZ         0.00483  -0.04151  -0.00037  -0.00045  -0.00135
  17        5XY         0.00291   0.00106   0.07788   0.02776   0.04425
  18        5XZ        -0.02540  -0.00758  -0.00003  -0.04254   0.02199
  19        5YZ         0.02668   0.02275   0.00388  -0.04520   0.02062
  20 2   F  1S          0.02862  -0.00227   0.00098   0.01347   0.02419
  21        2S         -0.06034  -0.00555  -0.00350  -0.03892  -0.04191
  22        2PX        -0.10319   0.01693  -0.09957  -0.11728  -0.19721
  23        2PY        -0.10764   0.00423   0.25099  -0.05657  -0.04925
  24        2PZ         0.01420   0.16516  -0.01045  -0.09439   0.07595
  25        3S         -0.09925   0.03715  -0.00020  -0.01942  -0.10586
  26        3PX        -0.06464   0.00630  -0.07047  -0.08195  -0.12925
  27        3PY        -0.05907   0.00149   0.18052  -0.04092  -0.03257
  28        3PZ         0.00801   0.11017  -0.00842  -0.07950   0.05505
  29        4XX         0.00516  -0.00682   0.00743  -0.00062   0.01374
  30        4YY         0.00423  -0.00454  -0.00979  -0.00364   0.00664
  31        4ZZ         0.00000  -0.00326  -0.00082  -0.00585   0.00311
  32        4XY         0.00690  -0.00136  -0.01352   0.00165   0.00124
  33        4XZ        -0.00025  -0.01121   0.00033   0.00795  -0.00459
  34        4YZ        -0.00098  -0.00363   0.00200   0.00118  -0.00092
  35 3   F  1S         -0.04119  -0.00469   0.00041  -0.00190  -0.00232
  36        2S          0.08762   0.00198  -0.01499   0.00237   0.01278
  37        2PX         0.04290  -0.01818   0.39152   0.12526   0.23189
  38        2PY         0.31689   0.08049   0.03687   0.04781   0.26369
  39        2PZ        -0.06841   0.33964   0.00189  -0.32280   0.11955
  40        3S          0.14935   0.04006   0.04122   0.00513  -0.03040
  41        3PX         0.03305  -0.01048   0.27768   0.08596   0.14868
  42        3PY         0.18927   0.04959   0.02612   0.02744   0.18234
  43        3PZ        -0.03841   0.22801   0.00595  -0.23348   0.08467
  44        4XX         0.00066  -0.00294  -0.00195   0.00141   0.01024
  45        4YY        -0.01863  -0.01144  -0.01200  -0.00035  -0.01000
  46        4ZZ         0.00232   0.00155  -0.00457  -0.00389   0.00714
  47        4XY        -0.00500   0.00155  -0.02169  -0.00647  -0.00883
  48        4XZ         0.00035   0.00210   0.00283  -0.00277   0.00381
  49        4YZ         0.00407  -0.02098   0.00043   0.01598  -0.00559
  50 4   F  1S          0.05512  -0.00367  -0.01369  -0.00483  -0.00936
  51        2S         -0.11036  -0.00491   0.04642   0.00700   0.01290
  52        2PX        -0.21881   0.01986  -0.05671   0.11535   0.17151
  53        2PY         0.23337  -0.02537  -0.24327   0.04307   0.02616
  54        2PZ         0.05857   0.15117  -0.03208  -0.03796  -0.00088
  55        3S         -0.20822   0.04632  -0.00444   0.02885   0.05040
  56        3PX        -0.13106   0.00781  -0.04082   0.07836   0.11062
  57        3PY         0.13732  -0.01235  -0.16717   0.03272   0.01653
  58        3PZ         0.03241   0.09572  -0.02540  -0.02640   0.00357
  59        4XX         0.01315  -0.00719   0.01568  -0.00777  -0.01176
  60        4YY         0.01275  -0.00788  -0.00385   0.00289   0.00034
  61        4ZZ         0.00303  -0.00414   0.00625  -0.00051  -0.00198
  62        4XY        -0.01169   0.00234   0.00278   0.00000   0.00154
  63        4XZ        -0.00196  -0.00582  -0.00011   0.00068   0.00069
  64        4YZ         0.00206   0.00635  -0.00180  -0.00178   0.00157
  65 5   F  1S         -0.01293  -0.00203   0.00442   0.00120   0.00145
  66        2S          0.03129  -0.00093  -0.00493   0.00812  -0.00820
  67        2PX        -0.06134  -0.04203   0.17980  -0.03711   0.11404
  68        2PY        -0.17821  -0.02020  -0.23877   0.15535   0.40843
  69        2PZ        -0.02614   0.28174   0.03328   0.48902  -0.21197
  70        3S          0.03672   0.02191  -0.01936  -0.01765   0.02850
  71        3PX        -0.03381  -0.02482   0.12180  -0.03380   0.08448
  72        3PY        -0.12129  -0.01383  -0.17179   0.10580   0.27875
  73        3PZ        -0.01554   0.18529   0.02346   0.34797  -0.15051
  74        4XX         0.00109  -0.00658   0.01539  -0.00116  -0.00068
  75        4YY        -0.00472  -0.00234  -0.00765   0.00768   0.00156
  76        4ZZ         0.00216   0.00006   0.00222   0.00907  -0.00529
  77        4XY        -0.01088  -0.00260  -0.00928   0.00503   0.01562
  78        4XZ        -0.00105   0.01440   0.00205   0.01999  -0.00963
  79        4YZ        -0.00118   0.00593  -0.00043   0.00665  -0.00131
                          21        22        23        24        25
                           O         O         O         O         O
     Eigenvalues --    -0.46682  -0.45431  -0.40379  -0.37968  -0.31244
   1 1   S  1S         -0.00371   0.00157  -0.00427  -0.00014  -0.01718
   2        2S          0.01841  -0.00614   0.02134   0.00001   0.08095
   3        2PX         0.00526  -0.00692   0.02940   0.00976  -0.00831
   4        2PY        -0.03310  -0.00504   0.02007   0.00473  -0.00284
   5        2PZ         0.01046  -0.03899   0.00783  -0.01094   0.05124
   6        3S         -0.03519   0.02023  -0.03874  -0.00171  -0.19013
   7        3PX        -0.01317   0.01722  -0.08030  -0.02866   0.02720
   8        3PY         0.08846   0.01424  -0.05746  -0.01486   0.00273
   9        3PZ        -0.02740   0.10575  -0.02054   0.03137  -0.14238
  10        4S         -0.05022  -0.01228  -0.07098   0.00038  -0.18571
  11        4PX         0.03680   0.04718   0.04603   0.04850  -0.01232
  12        4PY        -0.01099  -0.03388   0.00083   0.01824   0.08608
  13        4PZ        -0.00929   0.05272   0.00931   0.01151  -0.03107
  14        5XX         0.02953   0.01444  -0.03229  -0.01488   0.03389
  15        5YY        -0.02398  -0.01005   0.03707   0.00963   0.01512
  16        5ZZ        -0.00218  -0.00638  -0.00645   0.00076  -0.02682
  17        5XY         0.05116   0.01396  -0.04944  -0.01231  -0.01400
  18        5XZ        -0.00831   0.05711  -0.00445   0.02464   0.00427
  19        5YZ         0.00801  -0.04711  -0.01220   0.02206   0.00599
  20 2   F  1S          0.01760   0.00451   0.00123   0.00443   0.00336
  21        2S         -0.03856  -0.00476  -0.01326  -0.00661  -0.01580
  22        2PX        -0.05624  -0.01401   0.33238   0.24386  -0.20797
  23        2PY        -0.24795  -0.04194   0.00866   0.00770   0.47640
  24        2PZ        -0.03362   0.21761  -0.23898   0.47287   0.08711
  25        3S         -0.05699  -0.02606   0.00211  -0.03771   0.01113
  26        3PX        -0.03528  -0.00690   0.24119   0.18511  -0.14807
  27        3PY        -0.17427  -0.02938   0.01328   0.01310   0.33735
  28        3PZ        -0.02681   0.15908  -0.17517   0.34742   0.06884
  29        4XX        -0.00067   0.00224  -0.02352  -0.01314   0.00120
  30        4YY         0.00800   0.00387   0.00298   0.00513  -0.00776
  31        4ZZ        -0.00173   0.00331  -0.00334   0.00646  -0.00440
  32        4XY         0.00794   0.00085  -0.00912  -0.00655  -0.01086
  33        4XZ         0.00171  -0.00899   0.01143  -0.01746  -0.00232
  34        4YZ         0.00195  -0.01011   0.00258  -0.00560   0.00117
  35 3   F  1S         -0.00389  -0.00358  -0.00657  -0.00410   0.00553
  36        2S          0.01640  -0.01141   0.01956   0.02320  -0.02143
  37        2PX        -0.01181  -0.01433   0.35050   0.19221  -0.19149
  38        2PY        -0.00517  -0.05740  -0.12205  -0.08173  -0.05917
  39        2PZ         0.10816  -0.32644   0.10076  -0.13733   0.04904
  40        3S          0.00361   0.05847   0.03284  -0.00760  -0.00433
  41        3PX        -0.00943  -0.01467   0.24487   0.13074  -0.12650
  42        3PY        -0.00401  -0.05244  -0.09347  -0.05988  -0.04397
  43        3PZ         0.08050  -0.23911   0.06702  -0.09110   0.03763
  44        4XX        -0.00029  -0.01022  -0.00089   0.00346   0.00342
  45        4YY         0.00890  -0.00380   0.00881   0.01351  -0.00537
  46        4ZZ         0.00561  -0.01277   0.00083   0.00442  -0.00731
  47        4XY        -0.00151   0.00092  -0.01155  -0.00495   0.00546
  48        4XZ        -0.00022   0.00131  -0.00043   0.00554   0.00045
  49        4YZ        -0.00669   0.01514  -0.00355   0.00289  -0.00018
  50 4   F  1S         -0.00521  -0.00251   0.00364   0.00058  -0.02201
  51        2S          0.01570   0.02157  -0.00386   0.00212   0.05483
  52        2PX         0.37304   0.16036   0.03234  -0.02514   0.06712
  53        2PY         0.13965  -0.06641   0.30226   0.17761   0.38096
  54        2PZ        -0.13675   0.43455   0.24282  -0.30345   0.07519
  55        3S          0.00186  -0.03153  -0.01188  -0.00809   0.10686
  56        3PX         0.25971   0.11944   0.02167  -0.02197   0.02743
  57        3PY         0.09493  -0.05318   0.21950   0.12890   0.28178
  58        3PZ        -0.09913   0.31759   0.17245  -0.21551   0.06046
  59        4XX        -0.01545   0.00035   0.00141   0.00463  -0.00068
  60        4YY         0.01310   0.00641   0.01087   0.00591   0.00797
  61        4ZZ         0.00277   0.01280   0.00141  -0.00174   0.00138
  62        4XY         0.00565   0.00658  -0.00649  -0.00534  -0.01350
  63        4XZ         0.00636  -0.01409  -0.00777   0.00938  -0.00048
  64        4YZ        -0.00318   0.01552   0.00481  -0.00125   0.00237
  65 5   F  1S          0.00005  -0.00175  -0.00367  -0.00281  -0.00942
  66        2S         -0.00267  -0.01177  -0.00505  -0.00976   0.01018
  67        2PX         0.24010   0.08018  -0.00069  -0.01644   0.11299
  68        2PY        -0.33597  -0.08611   0.05122   0.01809  -0.01802
  69        2PZ         0.01627  -0.12934  -0.01168   0.01251   0.07287
  70        3S          0.02047   0.04654   0.04809   0.04723   0.07790
  71        3PX         0.16767   0.06062   0.01067  -0.00427   0.09570
  72        3PY        -0.23449  -0.04906   0.03746   0.01166  -0.01017
  73        3PZ         0.01362  -0.09946  -0.00411   0.00775   0.05462
  74        4XX         0.01009  -0.00520   0.00025  -0.00705  -0.00178
  75        4YY        -0.01059  -0.00868  -0.00619  -0.00801  -0.00492
  76        4ZZ        -0.00160  -0.00841  -0.00589  -0.00703  -0.00779
  77        4XY        -0.01010  -0.00131   0.00368   0.00033   0.00120
  78        4XZ         0.00052  -0.00506   0.00119   0.00028   0.00024
  79        4YZ        -0.00111  -0.00417   0.00053   0.00017   0.00004
                          26        27        28        29        30
                           O         V         V         V         V
     Eigenvalues --    -0.30945  -0.17681   0.02520   0.08410   0.20984
   1 1   S  1S          0.03806  -0.02767   0.00816   0.00896  -0.06228
   2        2S         -0.17909   0.12786  -0.04468  -0.03711   0.03824
   3        2PX         0.02131  -0.00856   0.03956  -0.25906  -0.03557
   4        2PY         0.02472  -0.02978  -0.23949  -0.03078  -0.00723
   5        2PZ        -0.12789  -0.21711   0.01089  -0.00446  -0.02903
   6        3S          0.42094  -0.32198   0.07467   0.12915  -1.58785
   7        3PX        -0.06546   0.03101  -0.12638   0.80910   0.12551
   8        3PY        -0.07022   0.08619   0.74306   0.09388   0.04009
   9        3PZ         0.35633   0.64693  -0.03835   0.01318   0.12645
  10        4S          0.41508  -0.33863   0.24998   0.04677   2.34839
  11        4PX        -0.00584  -0.03390  -0.06210   0.90358   0.04547
  12        4PY         0.04854  -0.00732   0.76103   0.15057   0.07493
  13        4PZ         0.08747   0.26525  -0.05065  -0.00603  -0.32901
  14        5XX        -0.06788   0.06782   0.05543  -0.02984  -0.06708
  15        5YY        -0.04053   0.04444  -0.11457  -0.02814  -0.03600
  16        5ZZ         0.06108  -0.08753   0.05559   0.03898   0.06885
  17        5XY        -0.00646  -0.00647  -0.06370   0.03052   0.01536
  18        5XZ        -0.01065  -0.01212  -0.00923   0.05745   0.00916
  19        5YZ        -0.00170  -0.01159   0.04374   0.00464   0.00407
  20 2   F  1S          0.01242  -0.01176   0.02220   0.05945   0.02698
  21        2S         -0.02180   0.00519  -0.00861  -0.05598   0.03163
  22        2PX         0.07217  -0.12153   0.11092   0.24214  -0.06587
  23        2PY         0.26147  -0.05935  -0.00745   0.11530  -0.03856
  24        2PZ        -0.15649  -0.15708  -0.01640  -0.09070   0.02505
  25        3S         -0.09669   0.13153  -0.24544  -0.60409  -0.51139
  26        3PX         0.06876  -0.11497   0.14527   0.29218   0.10152
  27        3PY         0.18866  -0.05140  -0.02558   0.14207   0.02809
  28        3PZ        -0.12824  -0.13263  -0.01693  -0.07894   0.01095
  29        4XX         0.00152  -0.00912   0.01314   0.03209   0.00532
  30        4YY         0.00095  -0.00846   0.01737   0.02653   0.03461
  31        4ZZ         0.00467  -0.00949   0.02148   0.04152   0.05301
  32        4XY        -0.00663   0.00002   0.00377   0.00391  -0.01762
  33        4XZ         0.00248  -0.00109   0.00017  -0.00488   0.00500
  34        4YZ         0.00230  -0.00052   0.00074  -0.00254   0.00246
  35 3   F  1S          0.01920  -0.01728   0.06522  -0.00385   0.02816
  36        2S         -0.02683   0.01788  -0.07486   0.03121   0.04787
  37        2PX        -0.04495   0.00004   0.03167  -0.13078   0.02134
  38        2PY         0.15476  -0.18247   0.27459  -0.03352  -0.11378
  39        2PZ        -0.15285  -0.16441  -0.08644   0.00904   0.05104
  40        3S         -0.15216   0.15942  -0.64710  -0.03357  -0.56493
  41        3PX        -0.02679   0.00293  -0.00646  -0.14877  -0.00012
  42        3PY         0.13349  -0.16468   0.31952  -0.03662   0.07847
  43        3PZ        -0.12228  -0.12983  -0.08491   0.00138   0.01557
  44        4XX         0.00976  -0.00741   0.02872   0.00323   0.04856
  45        4YY         0.00089  -0.00896   0.03469   0.01460   0.00794
  46        4ZZ         0.01152  -0.01173   0.04128   0.01027   0.06728
  47        4XY         0.00161   0.00051   0.00515  -0.01161   0.00224
  48        4XZ        -0.00158  -0.00050  -0.00130   0.00562  -0.00023
  49        4YZ         0.00173  -0.00527  -0.00311   0.00058   0.01172
  50 4   F  1S          0.00539  -0.01911  -0.03960   0.03123   0.02637
  51        2S          0.00197   0.02911   0.06918  -0.01886   0.01314
  52        2PX         0.27980  -0.22587  -0.22997   0.04762  -0.02848
  53        2PY         0.06566   0.12042   0.04171  -0.13125   0.06715
  54        2PZ        -0.15209  -0.14403   0.08409  -0.05193   0.04629
  55        3S         -0.07171   0.14979   0.31421  -0.35319  -0.44900
  56        3PX         0.21260  -0.19045  -0.21970   0.06327   0.08699
  57        3PY         0.03414   0.11302   0.06935  -0.16414  -0.06079
  58        3PZ        -0.11785  -0.11035   0.07101  -0.05029   0.01132
  59        4XX        -0.00006  -0.00528  -0.01889   0.01757   0.01603
  60        4YY         0.00536  -0.00322  -0.00147   0.02503   0.01473
  61        4ZZ         0.01053  -0.00788  -0.01099   0.02748   0.04588
  62        4XY         0.00011  -0.00168  -0.00421  -0.00887   0.02556
  63        4XZ         0.00021  -0.00493   0.00571  -0.00192   0.00896
  64        4YZ        -0.00219   0.00256  -0.00137   0.00456  -0.00746
  65 5   F  1S          0.01912  -0.02223  -0.00438  -0.06433   0.02360
  66        2S         -0.03784   0.04976   0.01718   0.11227   0.03275
  67        2PX        -0.21933   0.24577   0.08032   0.20932   0.10879
  68        2PY        -0.06343   0.04778  -0.18612   0.11008   0.05365
  69        2PZ        -0.17388  -0.15525   0.02211   0.09759   0.06698
  70        3S         -0.12413   0.13601   0.02602   0.55839  -0.45038
  71        3PX        -0.17827   0.20851   0.06383   0.26871  -0.06428
  72        3PY        -0.05855   0.05030  -0.15536   0.12553  -0.03033
  73        3PZ        -0.12855  -0.11358   0.01865   0.08540   0.02027
  74        4XX        -0.00262  -0.00026  -0.00588  -0.00992   0.00250
  75        4YY         0.00198   0.00140   0.00837  -0.02155   0.03805
  76        4ZZ         0.00844  -0.00281   0.00592  -0.02265   0.05591
  77        4XY        -0.00365   0.00233   0.01639  -0.00009  -0.02427
  78        4XZ         0.00029   0.00727  -0.00401  -0.00581  -0.01471
  79        4YZ        -0.00049   0.00216   0.00560  -0.00410  -0.00500
                          31        32        33        34        35
                           V         V         V         V         V
     Eigenvalues --     0.29133   0.31371   0.31912   0.57049   0.59276
   1 1   S  1S         -0.01078  -0.00529  -0.00409   0.00023   0.00002
   2        2S          0.02908  -0.00240   0.00367   0.00156   0.00370
   3        2PX        -0.02983   0.23398   0.04715   0.01759  -0.00645
   4        2PY         0.00560  -0.04359   0.25386  -0.03084  -0.00654
   5        2PZ         0.24133   0.02432  -0.00400   0.01144   0.01614
   6        3S         -0.19596  -0.14908  -0.10572   0.01247   0.01421
   7        3PX         0.12609  -1.00445  -0.20133  -0.07883   0.05505
   8        3PY        -0.02523   0.18768  -1.06836   0.12058   0.02976
   9        3PZ        -1.03570  -0.10546   0.01246  -0.05208  -0.06725
  10        4S          0.12226   0.25076   0.16551  -0.00770  -0.08358
  11        4PX        -0.21142   1.81904   0.35692   0.06888  -0.28381
  12        4PY         0.03493  -0.31485   1.63563  -0.01558  -0.09066
  13        4PZ         1.38145   0.13749  -0.01640   0.05143   0.08436
  14        5XX        -0.03990  -0.01226  -0.02282  -0.24547  -0.00093
  15        5YY        -0.04991  -0.03190   0.04964   0.28633   0.10426
  16        5ZZ         0.07702   0.03037  -0.00860  -0.03887  -0.11399
  17        5XY         0.00278  -0.03098  -0.00736   0.30074  -0.06305
  18        5XZ        -0.02780   0.08536   0.01532  -0.27967   0.76417
  19        5YZ        -0.03367  -0.02304   0.06243   0.67088   0.34152
  20 2   F  1S         -0.00517   0.02519   0.01530   0.00167  -0.01320
  21        2S         -0.02257   0.09967   0.07847  -0.01828   0.09865
  22        2PX         0.01805  -0.17911  -0.10559   0.02649  -0.05192
  23        2PY         0.00553  -0.04672  -0.09623  -0.05576  -0.02007
  24        2PZ        -0.03984  -0.01894  -0.00458  -0.01120  -0.24285
  25        3S          0.13784  -0.69734  -0.46152   0.00575   0.02192
  26        3PX        -0.01221  -0.02064   0.03472   0.00671  -0.06424
  27        3PY        -0.01132   0.05512  -0.08816   0.00547  -0.03031
  28        3PZ        -0.10910  -0.03618  -0.01246   0.00090   0.09257
  29        4XX        -0.00643   0.03693   0.00996   0.01868   0.01308
  30        4YY        -0.01216   0.05197   0.05382  -0.02854   0.03355
  31        4ZZ        -0.01874   0.07904   0.05686  -0.00666   0.04132
  32        4XY         0.00519  -0.02252   0.00123  -0.02876  -0.01036
  33        4XZ         0.02411   0.00554   0.00299  -0.01664  -0.10048
  34        4YZ         0.01041   0.00242   0.00020   0.03561  -0.04227
  35 3   F  1S         -0.00319  -0.01246   0.02294   0.00736  -0.00304
  36        2S         -0.00437  -0.02325   0.10252   0.05902  -0.05927
  37        2PX         0.00304  -0.07362   0.04135  -0.12741   0.08431
  38        2PY        -0.00643   0.05831  -0.22582  -0.04932   0.02341
  39        2PZ        -0.04673   0.00644   0.00587  -0.24202  -0.09596
  40        3S          0.05897   0.22626  -0.67961  -0.14823   0.13926
  41        3PX         0.01664  -0.13985  -0.02674   0.02563  -0.00200
  42        3PY        -0.02069  -0.02146  -0.05016   0.04570  -0.00495
  43        3PZ        -0.10413  -0.00431  -0.01749   0.06741   0.02362
  44        4XX        -0.00311  -0.03667   0.06233   0.03420  -0.02745
  45        4YY         0.00437  -0.00128   0.02086   0.00047  -0.03000
  46        4ZZ        -0.01258  -0.02937   0.08021   0.07366  -0.02571
  47        4XY        -0.00608   0.02849   0.02179  -0.05519   0.03527
  48        4XZ        -0.00732  -0.00182  -0.00319   0.01769   0.04353
  49        4YZ         0.02766   0.00305   0.01122  -0.09362  -0.03243
  50 4   F  1S         -0.00728   0.02662  -0.01474  -0.00714  -0.00529
  51        2S         -0.01222   0.07856  -0.03924  -0.01908  -0.01627
  52        2PX         0.00304  -0.12699   0.02614   0.05907   0.04533
  53        2PY        -0.01441   0.10437  -0.13358   0.05051   0.03954
  54        2PZ        -0.06507  -0.01277  -0.00153   0.19580  -0.09987
  55        3S          0.14733  -0.66295   0.33787   0.07642   0.10900
  56        3PX        -0.01733  -0.01793  -0.07795  -0.04619  -0.01880
  57        3PY         0.02148  -0.06155  -0.07357   0.01042   0.01563
  58        3PZ        -0.10139  -0.04189   0.01333  -0.07291   0.03501
  59        4XX        -0.00927   0.04679  -0.00761   0.03273   0.00782
  60        4YY        -0.00313   0.02703  -0.03633  -0.04044  -0.03331
  61        4ZZ        -0.01831   0.07224  -0.03892  -0.05113  -0.00978
  62        4XY        -0.00822   0.02772  -0.01926  -0.00006   0.01094
  63        4XZ         0.00977   0.00668  -0.00512   0.06013  -0.01403
  64        4YZ        -0.01558  -0.00839   0.00314  -0.06024   0.04914
  65 5   F  1S         -0.00162  -0.03015  -0.01390  -0.00075   0.00607
  66        2S          0.01418  -0.04633  -0.00667   0.05887  -0.20333
  67        2PX         0.03379  -0.17563  -0.06144  -0.04756  -0.06690
  68        2PY         0.00153  -0.01787  -0.10112   0.16761  -0.03264
  69        2PZ        -0.08000   0.00872   0.00319  -0.02165   0.21885
  70        3S         -0.01225   0.62646   0.27937  -0.07163   0.21275
  71        3PX         0.02752  -0.00328   0.03499   0.02995  -0.04716
  72        3PY         0.00113   0.07952  -0.10817  -0.06611  -0.01086
  73        3PZ        -0.10278   0.01549   0.01309   0.01027  -0.11402
  74        4XX         0.00784  -0.01801   0.01695   0.06683  -0.05744
  75        4YY         0.00456  -0.04509  -0.03393  -0.01913  -0.06433
  76        4ZZ         0.00104  -0.06454  -0.02262   0.02380  -0.12114
  77        4XY         0.00140   0.03309  -0.00780  -0.06138   0.00713
  78        4XZ        -0.01769   0.00321   0.00518   0.00183  -0.10181
  79        4YZ        -0.00751   0.00050   0.00062   0.01902  -0.03106
                          36        37        38        39        40
                           V         V         V         V         V
     Eigenvalues --     0.68372   0.76215   0.85574   1.07136   1.08976
   1 1   S  1S          0.00299  -0.00111  -0.00093   0.00551   0.00465
   2        2S         -0.00152   0.03986  -0.00853   0.01109   0.00698
   3        2PX         0.02342   0.00933   0.01534   0.01415  -0.01337
   4        2PY        -0.03064   0.03209   0.03275  -0.00731   0.02692
   5        2PZ        -0.00506  -0.03978   0.00699   0.00149  -0.00079
   6        3S          0.07563   0.11415  -0.05728   0.15636   0.14256
   7        3PX        -0.06945  -0.01308  -0.05751  -0.09195   0.07543
   8        3PY         0.08357  -0.12235  -0.13531   0.03305  -0.17352
   9        3PZ         0.01767   0.14612  -0.02398  -0.01581   0.00062
  10        4S         -0.06992  -0.39316   0.12536  -0.27587  -0.29646
  11        4PX        -0.18429  -0.18002   0.02835   0.09121  -0.07748
  12        4PY         0.28607  -0.08039  -0.01716  -0.01032   0.30035
  13        4PZ        -0.01162  -0.00739  -0.01312   0.02563   0.03141
  14        5XX        -0.38984  -0.29303   0.66892  -0.15151  -0.27148
  15        5YY         0.33336  -0.56421  -0.52503   0.14217   0.21304
  16        5ZZ         0.07531   0.86302  -0.15177   0.11394   0.09002
  17        5XY         0.58871   0.04761   0.51014  -0.31742   0.14835
  18        5XZ         0.22142   0.08672   0.04619  -0.00837  -0.00394
  19        5YZ        -0.40589   0.13662   0.09317  -0.00845  -0.04243
  20 2   F  1S          0.00111  -0.01115   0.01625  -0.03535  -0.01584
  21        2S         -0.03510   0.37426  -0.45459  -0.53508  -0.19689
  22        2PX         0.08947  -0.02278   0.07285  -0.22223  -0.25521
  23        2PY        -0.13539   0.03743   0.06913  -0.22573   0.23405
  24        2PZ        -0.01107   0.01996  -0.09083   0.04646   0.01374
  25        3S          0.07083  -0.40821   0.58159   1.10277   0.43691
  26        3PX        -0.00002  -0.15298   0.15214   0.14232   0.21660
  27        3PY        -0.01164  -0.08679   0.06316   0.18879  -0.23264
  28        3PZ         0.00404   0.01127   0.03535  -0.02861  -0.00792
  29        4XX         0.04909   0.12634  -0.15062  -0.30342  -0.05560
  30        4YY        -0.06279   0.14539  -0.15223  -0.22267  -0.15356
  31        4ZZ        -0.01490   0.15511  -0.16244  -0.23652  -0.09444
  32        4XY        -0.06468   0.01718   0.03533  -0.03222  -0.06696
  33        4XZ        -0.00549   0.00718  -0.03634   0.02895  -0.00293
  34        4YZ        -0.00189   0.00525  -0.01864   0.00298   0.03200
  35 3   F  1S          0.02104  -0.01330  -0.01142   0.02032   0.02726
  36        2S         -0.19939   0.52679   0.35003   0.18965   0.49767
  37        2PX        -0.17093  -0.00042  -0.07192  -0.32920   0.16575
  38        2PY         0.04178  -0.03931  -0.09036   0.03822   0.33498
  39        2PZ         0.11034   0.05853   0.02283  -0.02200  -0.08025
  40        3S          0.06468  -0.63400  -0.44083  -0.41920  -1.00747
  41        3PX         0.04062   0.07844   0.06486   0.34109  -0.18047
  42        3PY         0.16167  -0.26201  -0.19660   0.05636  -0.34553
  43        3PZ        -0.08531   0.02162   0.03685   0.00353   0.07751
  44        4XX        -0.04610   0.17769   0.17452   0.08117   0.23038
  45        4YY        -0.06058   0.20852   0.09233   0.13970   0.22923
  46        4ZZ        -0.06501   0.22324   0.12276   0.07731   0.20768
  47        4XY        -0.10245  -0.01238  -0.02549   0.05586  -0.04292
  48        4XZ         0.02454   0.00204   0.01891  -0.02023   0.01751
  49        4YZ         0.06309   0.02709   0.01157  -0.01939   0.00862
  50 4   F  1S         -0.02805  -0.00610  -0.00070   0.02762  -0.04003
  51        2S          0.37302   0.37018   0.16212   0.40879  -0.70165
  52        2PX        -0.07314  -0.04120  -0.17124   0.00743  -0.37697
  53        2PY         0.13220  -0.01731  -0.06169  -0.26010   0.09736
  54        2PZ        -0.05880   0.08528   0.03752  -0.05542   0.06400
  55        3S         -0.29115  -0.48033  -0.27595  -0.82371   1.46547
  56        3PX        -0.13282  -0.06402   0.06229   0.03088   0.34150
  57        3PY         0.11666   0.13286   0.06294   0.23847  -0.10821
  58        3PZ         0.08036  -0.02597  -0.01650   0.04542  -0.05750
  59        4XX         0.15034   0.11570  -0.02022   0.23944  -0.25457
  60        4YY         0.07030   0.16693   0.13384   0.17348  -0.38051
  61        4ZZ         0.12848   0.15289   0.06741   0.17215  -0.32185
  62        4XY         0.04054  -0.01069   0.01918  -0.02070   0.01879
  63        4XZ        -0.03719   0.03658   0.03477  -0.02015  -0.01365
  64        4YZ         0.01482  -0.02139   0.01082   0.00234  -0.01654
  65 5   F  1S          0.00522   0.00112   0.01375  -0.05627  -0.02794
  66        2S         -0.00395   0.20608  -0.57041  -0.80705  -0.35648
  67        2PX        -0.04936   0.01292  -0.06326   0.40377   0.30952
  68        2PY         0.11390   0.02724   0.01855   0.31145  -0.29063
  69        2PZ         0.02205   0.09649  -0.06063   0.06811   0.02798
  70        3S         -0.04975  -0.33786   0.76593   1.71832   0.80294
  71        3PX         0.00525   0.05828  -0.24244  -0.33905  -0.27238
  72        3PY        -0.09124   0.00631  -0.10980  -0.31568   0.34454
  73        3PZ        -0.01663  -0.04968  -0.00699  -0.05221  -0.01852
  74        4XX         0.05711   0.09712  -0.15965  -0.41525  -0.15283
  75        4YY        -0.04598   0.04893  -0.24912  -0.37558  -0.19123
  76        4ZZ         0.00676   0.10974  -0.20479  -0.36295  -0.17245
  77        4XY        -0.05726   0.01259   0.02054   0.00542  -0.05105
  78        4XZ         0.00311  -0.05218   0.03259  -0.02383  -0.00406
  79        4YZ        -0.04143  -0.01358   0.01269   0.00307  -0.02142
                          41        42        43        44        45
                           V         V         V         V         V
     Eigenvalues --     1.12269   1.16355   1.17566   1.18287   1.20133
   1 1   S  1S          0.01129   0.00027   0.00142  -0.00183   0.00342
   2        2S          0.04094   0.00567  -0.00061  -0.01149   0.02494
   3        2PX         0.00628  -0.02631  -0.01790   0.00944  -0.04098
   4        2PY        -0.00050  -0.00285  -0.02813   0.01362   0.00448
   5        2PZ         0.00054  -0.00399   0.00116  -0.00049  -0.00578
   6        3S          0.37473   0.03037   0.02807  -0.07338   0.16612
   7        3PX        -0.03415   0.16370   0.12409  -0.06945   0.28624
   8        3PY         0.04182   0.01668   0.18080  -0.08890  -0.01595
   9        3PZ        -0.02829   0.01924  -0.01138   0.00198   0.03077
  10        4S         -0.77298  -0.17295   0.03667   0.19879  -0.59430
  11        4PX        -0.22309  -0.41549  -0.16368   0.05424  -0.64907
  12        4PY        -0.13339  -0.14838  -0.05224   0.18111  -0.26645
  13        4PZ         0.08077   0.05720  -0.02583  -0.07057   0.00710
  14        5XX         0.02133  -0.04079  -0.06202   0.06867  -0.02008
  15        5YY        -0.12674  -0.01441   0.09355  -0.04461  -0.18127
  16        5ZZ         0.33915   0.03440   0.00572  -0.07027   0.22196
  17        5XY        -0.00435  -0.05136   0.02086  -0.03730  -0.03696
  18        5XZ         0.10177   0.32764   0.04988   0.16187  -0.09487
  19        5YZ         0.02928   0.13493  -0.14814  -0.31010  -0.03986
  20 2   F  1S         -0.00859  -0.03322  -0.01805   0.01436  -0.04361
  21        2S          0.03351  -0.54513  -0.31419   0.22275  -0.78788
  22        2PX         0.01795  -0.12443  -0.39757   0.20202  -0.25905
  23        2PY         0.03019  -0.15059   0.27827  -0.08813  -0.37434
  24        2PZ         0.07271   0.31800   0.01374   0.05179  -0.09834
  25        3S          0.15534   1.21273   0.64515  -0.49987   1.77263
  26        3PX        -0.09090   0.08994   0.41110  -0.19882   0.26306
  27        3PY        -0.04074   0.13384  -0.21071   0.07307   0.37576
  28        3PZ        -0.06851  -0.35039  -0.01106  -0.05316   0.13363
  29        4XX        -0.02284  -0.24966  -0.14543   0.08454  -0.28609
  30        4YY         0.07488  -0.23272  -0.14950   0.10463  -0.26912
  31        4ZZ        -0.04524  -0.24201  -0.14556   0.11937  -0.45257
  32        4XY        -0.04162  -0.02837   0.04245   0.00429  -0.02594
  33        4XZ        -0.01393  -0.05741  -0.03034  -0.04767  -0.00121
  34        4YZ        -0.00344  -0.02039   0.04193   0.09748  -0.00307
  35 3   F  1S         -0.05265   0.00078  -0.00521   0.02450  -0.01957
  36        2S         -0.78302   0.02375  -0.06000   0.27173  -0.17489
  37        2PX        -0.03127  -0.14227   0.34250  -0.15310  -0.20288
  38        2PY        -0.55281   0.10677  -0.19216   0.04684  -0.01459
  39        2PZ         0.01831   0.23511  -0.21918  -0.60155  -0.24014
  40        3S          1.72488   0.00574   0.11563  -0.67425   0.54630
  41        3PX         0.06717   0.18669  -0.35042   0.16026   0.27741
  42        3PY         0.54982  -0.14607   0.31188  -0.00148  -0.09990
  43        3PZ        -0.00126  -0.27285   0.25480   0.73843   0.32099
  44        4XX        -0.36868   0.06220  -0.11797   0.14375   0.03729
  45        4YY        -0.34804  -0.01511   0.03792   0.15637  -0.13186
  46        4ZZ        -0.37974  -0.00207  -0.05205   0.10429  -0.14639
  47        4XY        -0.01561   0.03641  -0.02015   0.02136   0.04321
  48        4XZ        -0.00602  -0.01946   0.00387  -0.00052   0.00665
  49        4YZ         0.01201  -0.02376   0.01694   0.10110   0.03967
  50 4   F  1S         -0.04757  -0.00755   0.01582  -0.01171  -0.02966
  51        2S         -0.77424  -0.08629   0.26500  -0.15531  -0.32449
  52        2PX        -0.30181   0.00002  -0.14706   0.16126  -0.10800
  53        2PY         0.24231  -0.03395  -0.37910   0.08990   0.20086
  54        2PZ         0.07655   0.26688   0.18889   0.50342  -0.14539
  55        3S          1.65706   0.24983  -0.52010   0.32964   0.84634
  56        3PX         0.27501   0.00261   0.12976  -0.19287   0.11827
  57        3PY        -0.21179   0.06388   0.39475  -0.07918  -0.15026
  58        3PZ        -0.07131  -0.29849  -0.21575  -0.58199   0.18045
  59        4XX        -0.37554  -0.01494   0.13322  -0.11837  -0.14072
  60        4YY        -0.31636  -0.05404   0.10826  -0.06968  -0.11984
  61        4ZZ        -0.36617  -0.05366   0.11851  -0.02895  -0.22211
  62        4XY         0.00390   0.02285   0.05551  -0.00535   0.01237
  63        4XZ         0.00807  -0.03535  -0.01954  -0.06386   0.00544
  64        4YZ        -0.00261   0.00247   0.00595   0.02326   0.01257
  65 5   F  1S         -0.00931   0.02332   0.00864   0.00292   0.01429
  66        2S         -0.18863   0.36982   0.18304  -0.01644   0.31389
  67        2PX         0.20282  -0.12119  -0.29362   0.07921  -0.34324
  68        2PY         0.18110  -0.11868   0.27449   0.01285  -0.17986
  69        2PZ        -0.08909  -0.59573   0.00607  -0.01922   0.26594
  70        3S          0.38162  -0.82878  -0.38608  -0.00083  -0.68843
  71        3PX        -0.23575   0.13045   0.37034  -0.12690   0.47018
  72        3PY        -0.20685   0.13411  -0.31300  -0.05505   0.23779
  73        3PZ         0.10129   0.70814   0.00110   0.02641  -0.32051
  74        4XX        -0.04208   0.16006   0.03831   0.00769   0.04180
  75        4YY        -0.11144   0.18786   0.10328  -0.00339   0.15548
  76        4ZZ        -0.09953   0.14747   0.09574  -0.01412   0.19941
  77        4XY         0.03556  -0.00433  -0.02374   0.03612  -0.03247
  78        4XZ        -0.02753  -0.10365  -0.01540   0.00508  -0.01466
  79        4YZ        -0.00512  -0.03730  -0.01469   0.00367   0.00471
                          46        47        48        49        50
                           V         V         V         V         V
     Eigenvalues --     1.24099   1.24744   1.28859   1.30561   1.41133
   1 1   S  1S          0.00080   0.00431  -0.00319  -0.00209   0.00026
   2        2S          0.00898   0.02007  -0.00067   0.00115   0.03716
   3        2PX         0.00492   0.00773   0.01630   0.00687   0.02090
   4        2PY        -0.01331  -0.02609  -0.00993  -0.01404   0.01693
   5        2PZ        -0.00129   0.00015  -0.00578   0.00107  -0.01150
   6        3S          0.04252   0.15331  -0.07561  -0.04085   0.14144
   7        3PX        -0.04083  -0.07209  -0.11362  -0.03947  -0.15646
   8        3PY         0.10015   0.20160   0.07338   0.12506  -0.11877
   9        3PZ         0.02930  -0.03678   0.05221  -0.00419   0.06295
  10        4S         -0.13263  -0.22309  -0.02906  -0.03002  -0.95646
  11        4PX         0.16805   0.19264   0.03250  -0.14455   0.15536
  12        4PY        -0.12391  -0.35930  -0.27590  -0.37129  -0.49096
  13        4PZ        -0.36184   0.29061  -0.27084   0.12250   0.18788
  14        5XX        -0.10427   0.07417  -0.06975  -0.09224  -0.14958
  15        5YY        -0.04492  -0.00848  -0.07156   0.08128  -0.14595
  16        5ZZ         0.17719   0.04922   0.07195  -0.04722   0.20678
  17        5XY         0.03439   0.16318   0.08670  -0.04678  -0.02992
  18        5XZ        -0.08502   0.01437   0.06377  -0.02810  -0.01129
  19        5YZ        -0.06557   0.03134   0.05211  -0.00751   0.05561
  20 2   F  1S         -0.01715  -0.02350   0.00856   0.01855  -0.02035
  21        2S         -0.11583  -0.29614  -0.02589   0.04726  -0.48949
  22        2PX        -0.16846  -0.22053   0.12296   0.19371   0.30407
  23        2PY        -0.10336  -0.15145   0.15243   0.16180  -0.19518
  24        2PZ        -0.64335   0.28198   0.31549  -0.24545  -0.05019
  25        3S          0.28606   0.66419  -0.00922  -0.14631   1.04505
  26        3PX         0.16294   0.24365  -0.16372  -0.25301  -0.54889
  27        3PY         0.11704   0.20609  -0.13060  -0.12709   0.29699
  28        3PZ         0.78144  -0.35975  -0.36733   0.31732   0.08341
  29        4XX        -0.07485  -0.11471  -0.01479   0.01637  -0.22668
  30        4YY        -0.09768  -0.19805   0.06119   0.17802  -0.05922
  31        4ZZ        -0.05982  -0.13742  -0.00117   0.00246  -0.21457
  32        4XY         0.03739   0.09742  -0.06834  -0.12541  -0.16036
  33        4XZ         0.03007  -0.02324  -0.03477   0.01775   0.05016
  34        4YZ         0.01710   0.02337  -0.03711   0.04251   0.05492
  35 3   F  1S         -0.00978  -0.02275  -0.01393  -0.00269  -0.04052
  36        2S         -0.06688  -0.19042  -0.18489  -0.13018  -0.75131
  37        2PX         0.14716   0.24228  -0.05633  -0.34161   0.38893
  38        2PY        -0.13155  -0.25998  -0.12065  -0.20011   0.24528
  39        2PZ        -0.10512   0.12282  -0.43563   0.16123   0.00833
  40        3S          0.20549   0.58781   0.45415   0.31485   1.74263
  41        3PX        -0.19054  -0.32422   0.06065   0.43032  -0.60177
  42        3PY         0.15785   0.29395   0.10767   0.29246  -0.52454
  43        3PZ         0.16972  -0.16924   0.58717  -0.22268   0.01838
  44        4XX        -0.05618  -0.09648  -0.03881  -0.01259   0.10289
  45        4YY        -0.00314  -0.05125  -0.08796   0.02757  -0.50820
  46        4ZZ        -0.07109  -0.17559  -0.10980  -0.14310  -0.41423
  47        4XY         0.00358  -0.01741  -0.01913   0.04390  -0.11191
  48        4XZ         0.07910  -0.00813  -0.05622   0.06673   0.03393
  49        4YZ         0.02296  -0.03898   0.03182  -0.06127   0.00159
  50 4   F  1S          0.00015   0.00483   0.00921   0.01277  -0.01096
  51        2S          0.10785   0.21027   0.09108   0.01584  -0.19992
  52        2PX         0.24315   0.39051   0.04361  -0.15565  -0.00510
  53        2PY         0.04611   0.02167  -0.27111  -0.42599  -0.24744
  54        2PZ        -0.05493   0.19584  -0.52352   0.26773   0.10060
  55        3S         -0.21387  -0.41250  -0.26724  -0.14256   0.39257
  56        3PX        -0.29994  -0.48530  -0.07838   0.21022  -0.02074
  57        3PY        -0.01273   0.03285   0.33507   0.51540   0.37960
  58        3PZ         0.08818  -0.24390   0.67393  -0.34861  -0.13843
  59        4XX         0.03481   0.05018   0.02709   0.05556  -0.07703
  60        4YY         0.00862   0.07357   0.03507   0.00525  -0.11190
  61        4ZZ         0.06497   0.11480   0.09193   0.04501  -0.04134
  62        4XY         0.03018   0.05478   0.09223   0.05151   0.06201
  63        4XZ         0.08375  -0.01023   0.02695   0.00901   0.01242
  64        4YZ         0.04637  -0.06275  -0.09342   0.03544  -0.03401
  65 5   F  1S         -0.01521  -0.00304   0.00695   0.00249  -0.02515
  66        2S         -0.08803  -0.03710   0.05070   0.00083  -0.18931
  67        2PX         0.18348   0.25832   0.08366  -0.06651   0.05020
  68        2PY        -0.14831  -0.36634  -0.25870  -0.42093   0.09593
  69        2PZ        -0.45343   0.29792  -0.19763   0.13656   0.05147
  70        3S          0.27873   0.13163  -0.15802  -0.07607   0.58733
  71        3PX        -0.17995  -0.35583  -0.14007   0.09692   0.01147
  72        3PY         0.21204   0.47693   0.34318   0.56800  -0.04166
  73        3PZ         0.59453  -0.39774   0.27704  -0.18792  -0.06800
  74        4XX        -0.06620   0.05401   0.07499  -0.02001  -0.12340
  75        4YY        -0.05859  -0.05756  -0.00474  -0.03651   0.03793
  76        4ZZ        -0.05065  -0.06254   0.01772   0.08029  -0.21572
  77        4XY        -0.02184  -0.00528  -0.03643  -0.08955   0.06527
  78        4XZ        -0.01602   0.03926  -0.05283   0.01720   0.01657
  79        4YZ        -0.00856   0.00190  -0.00773  -0.00518  -0.02265
                          51        52        53        54        55
                           V         V         V         V         V
     Eigenvalues --     1.44715   1.55154   1.61902   1.66685   1.68954
   1 1   S  1S          0.00082   0.00121   0.00042   0.00033   0.00225
   2        2S          0.01730   0.02330  -0.00920   0.01182   0.01524
   3        2PX         0.01799   0.01004   0.01060  -0.01819  -0.01890
   4        2PY         0.01466   0.00368  -0.02494   0.01860   0.00328
   5        2PZ        -0.00446  -0.00766   0.00163  -0.00418  -0.00399
   6        3S          0.09052   0.12680  -0.00958   0.04260   0.11836
   7        3PX        -0.13009  -0.03551  -0.05073   0.08542   0.12025
   8        3PY        -0.12643  -0.00587   0.11077  -0.06454  -0.09363
   9        3PZ         0.02882   0.03728  -0.00722   0.02014   0.02571
  10        4S         -0.52300  -0.60689   0.17898  -0.30211  -0.62961
  11        4PX        -0.53815   0.33452  -0.31675   0.25834   0.62051
  12        4PY         0.27058   0.36583   0.26841  -0.04995  -0.55405
  13        4PZ         0.12206   0.11207  -0.04050   0.05442   0.13390
  14        5XX        -0.03616  -0.30432  -0.07936   0.05502  -0.02029
  15        5YY        -0.10875   0.13260   0.11295  -0.10236  -0.10068
  16        5ZZ         0.08541   0.09406  -0.04732   0.04811   0.09021
  17        5XY         0.05755  -0.12268   0.18002  -0.03947   0.00443
  18        5XZ         0.04673  -0.01294   0.04476  -0.02292  -0.07410
  19        5YZ        -0.01302  -0.02255  -0.09784  -0.00571   0.07164
  20 2   F  1S         -0.00996  -0.04156   0.02049   0.00059   0.00477
  21        2S         -0.41682  -0.62110   0.16504   0.10466   0.16360
  22        2PX        -0.13258   0.22536   0.02528  -0.05610  -0.05242
  23        2PY         0.43573   0.15007  -0.21707   0.11063   0.04305
  24        2PZ        -0.06167   0.05354  -0.01525   0.01919   0.02893
  25        3S          0.89277   1.25937  -0.39361  -0.19596  -0.31690
  26        3PX         0.15332  -0.47103  -0.01542   0.11687   0.10817
  27        3PY        -0.66582  -0.29883   0.42229  -0.19448  -0.06787
  28        3PZ         0.09712  -0.07451   0.02847  -0.03430  -0.05232
  29        4XX        -0.11296  -0.52122  -0.20492   0.23323   0.05136
  30        4YY        -0.01130  -0.23401   0.53341  -0.23273   0.03327
  31        4ZZ        -0.24792   0.01280  -0.06310   0.06655   0.04964
  32        4XY        -0.14983   0.04360   0.32990  -0.14346   0.11527
  33        4XZ         0.04443   0.04930  -0.11872  -0.19593   0.03796
  34        4YZ        -0.01719   0.06878   0.26194   0.43466  -0.03754
  35 3   F  1S         -0.02057   0.02451   0.02356  -0.02811  -0.06654
  36        2S         -0.32366   0.39725   0.30139  -0.27199  -1.03716
  37        2PX        -0.22202   0.09944   0.02635  -0.07358  -0.00800
  38        2PY         0.15555  -0.10321   0.08915  -0.03010   0.16147
  39        2PZ         0.06848   0.03424   0.05808   0.04594  -0.05566
  40        3S          0.65270  -0.81967  -0.77488   0.70944   2.38027
  41        3PX         0.40008  -0.24105  -0.02999   0.11080   0.01481
  42        3PY        -0.30587   0.22971   0.00353  -0.07650  -0.47822
  43        3PZ        -0.08770  -0.07884  -0.10294  -0.04587   0.11768
  44        4XX        -0.14668   0.17303  -0.09579  -0.07808  -0.57023
  45        4YY        -0.23140   0.31022   0.18821  -0.21522  -0.53125
  46        4ZZ        -0.00407  -0.03444   0.25571  -0.08905  -0.07251
  47        4XY         0.03032  -0.01871   0.14575   0.10212   0.33791
  48        4XZ        -0.02230  -0.00521   0.24753   0.45372  -0.04798
  49        4YZ         0.04473  -0.06112  -0.07005   0.02899   0.13840
  50 4   F  1S         -0.01553   0.01003  -0.02552   0.00075   0.02063
  51        2S         -0.51512   0.04966  -0.56785   0.08269   0.46293
  52        2PX         0.41925   0.12246  -0.03224   0.06936  -0.06803
  53        2PY         0.03919   0.23186  -0.13114   0.03479   0.03386
  54        2PZ         0.01255  -0.01570  -0.09307  -0.05348   0.09216
  55        3S          1.10303  -0.09347   1.18753  -0.16961  -1.01769
  56        3PX        -0.69697  -0.26150  -0.02707  -0.09280   0.13205
  57        3PY        -0.08512  -0.43775   0.30115  -0.07411  -0.09975
  58        3PZ         0.00021   0.01633   0.15937   0.06621  -0.16323
  59        4XX        -0.21140  -0.15099  -0.40537   0.11543   0.02215
  60        4YY         0.01692   0.36381   0.02944  -0.10681   0.27002
  61        4ZZ        -0.29299  -0.10319  -0.17732   0.03992   0.16554
  62        4XY         0.31726   0.04460   0.12257  -0.07758  -0.07111
  63        4XZ         0.01679  -0.03269  -0.03488  -0.15458   0.00077
  64        4YZ         0.05402  -0.05206  -0.21019  -0.41952   0.03927
  65 5   F  1S          0.01460  -0.06094   0.01792  -0.02165  -0.03961
  66        2S          0.30687  -0.95941   0.32761  -0.37927  -0.55470
  67        2PX         0.06393  -0.24669   0.04853  -0.06974  -0.02785
  68        2PY         0.15045  -0.03936   0.09041  -0.03097  -0.08702
  69        2PZ         0.08678  -0.02839   0.00436  -0.02734  -0.01651
  70        3S         -0.64162   2.13200  -0.72291   0.85231   1.34944
  71        3PX        -0.10722   0.56405  -0.12171   0.17211   0.15325
  72        3PY        -0.26091   0.11130  -0.17289   0.07372   0.26383
  73        3PZ        -0.14291   0.07882  -0.01779   0.04652   0.04016
  74        4XX         0.14329  -0.55828   0.25388  -0.36710  -0.13765
  75        4YY         0.12332  -0.30454   0.00541   0.07308  -0.00279
  76        4ZZ         0.06733  -0.25125   0.09432  -0.12017  -0.51009
  77        4XY         0.08266  -0.19786  -0.06658   0.17424  -0.46221
  78        4XZ         0.02858  -0.09924   0.02930   0.02346   0.11777
  79        4YZ         0.02032  -0.03257  -0.08542  -0.03888  -0.22784
                          56        57        58        59        60
                           V         V         V         V         V
     Eigenvalues --     1.71474   1.75100   1.76770   1.78759   1.82128
   1 1   S  1S          0.00485   0.00010   0.00055   0.00045   0.00659
   2        2S          0.02036   0.01132  -0.00433   0.00911   0.01529
   3        2PX        -0.00860  -0.00088  -0.00240   0.01751  -0.02192
   4        2PY        -0.00471   0.00321  -0.00275  -0.00462  -0.01970
   5        2PZ         0.01214  -0.01867   0.00032   0.02068   0.00097
   6        3S          0.22530   0.04221   0.00197   0.04295   0.25634
   7        3PX         0.05356   0.02874   0.00880  -0.05764   0.06698
   8        3PY         0.05992   0.00011   0.00751   0.00110   0.07334
   9        3PZ        -0.03546   0.07153  -0.00166  -0.06838   0.00120
  10        4S         -0.76489  -0.26268   0.06560  -0.27696  -0.68109
  11        4PX         0.25119   0.11257  -0.06272   0.46728  -0.44141
  12        4PY         0.60362   0.09560  -0.00703  -0.37421  -0.27770
  13        4PZ         0.20019   0.04431  -0.01152   0.05989   0.08561
  14        5XX        -0.12709   0.01157   0.00460  -0.00346  -0.00764
  15        5YY        -0.03231  -0.02174  -0.01043  -0.03902  -0.06765
  16        5ZZ         0.08828  -0.01028   0.01208   0.03430   0.03327
  17        5XY         0.14528   0.01097  -0.00167  -0.11922   0.08069
  18        5XZ        -0.02563   0.00907   0.01715  -0.09214   0.13738
  19        5YZ        -0.02787  -0.03756   0.00500   0.02944   0.07693
  20 2   F  1S          0.01603   0.01373  -0.00198   0.00289  -0.03734
  21        2S          0.38479   0.16909  -0.01565   0.06263  -0.49391
  22        2PX        -0.04645  -0.05416   0.00577  -0.02471   0.12560
  23        2PY        -0.07635  -0.00532  -0.00997  -0.02084  -0.03791
  24        2PZ         0.09098  -0.06552  -0.00524   0.06615  -0.10281
  25        3S         -0.78142  -0.37872   0.04603  -0.14941   1.22535
  26        3PX         0.12469   0.11338  -0.01189   0.01637  -0.26592
  27        3PY         0.16696   0.02527   0.01501   0.03222   0.04891
  28        3PZ        -0.15081   0.09611   0.00744  -0.09629   0.15127
  29        4XX         0.16316   0.28220  -0.03987  -0.00541  -0.48734
  30        4YY         0.12789   0.01806   0.00805   0.09607  -0.38004
  31        4ZZ         0.06484  -0.08107   0.00600  -0.02041   0.23937
  32        4XY         0.05677   0.07852  -0.00666  -0.04574   0.13045
  33        4XZ        -0.12040   0.38301  -0.06579  -0.16172   0.05876
  34        4YZ        -0.22294   0.22257   0.03529  -0.07609   0.08160
  35 3   F  1S         -0.00249  -0.00772   0.00258  -0.01763  -0.02072
  36        2S          0.08451  -0.12163   0.03488  -0.52397  -0.28158
  37        2PX        -0.02618  -0.03772   0.00193   0.08241   0.01021
  38        2PY         0.01431   0.00887   0.00313   0.09688   0.02369
  39        2PZ         0.05841   0.00021   0.03831  -0.03152   0.02934
  40        3S         -0.16681   0.26549  -0.08375   1.10463   0.71948
  41        3PX         0.00976   0.05899   0.00114  -0.14085   0.00143
  42        3PY        -0.05161  -0.05842   0.00730  -0.23254  -0.09751
  43        3PZ        -0.10582  -0.01036  -0.04701   0.06663  -0.03210
  44        4XX        -0.06773  -0.06325   0.00478  -0.27634  -0.36540
  45        4YY         0.03828  -0.18949   0.07280  -0.35485  -0.13985
  46        4ZZ         0.06482   0.12134  -0.03593   0.18801   0.16607
  47        4XY         0.03258  -0.09913   0.02448  -0.16376   0.11841
  48        4XZ         0.02077  -0.35302   0.10142   0.30574  -0.37803
  49        4YZ         0.04349  -0.22444   0.15536   0.08084   0.22467
  50 4   F  1S         -0.06020  -0.01658  -0.00244   0.02491  -0.02072
  51        2S         -0.91192  -0.21963   0.03473   0.31004  -0.28023
  52        2PX         0.18901   0.03628  -0.02937   0.00064  -0.01618
  53        2PY        -0.11932  -0.04422   0.00511   0.00568  -0.04943
  54        2PZ         0.00472  -0.00189  -0.00888   0.03028   0.01005
  55        3S          2.02204   0.49274  -0.03461  -0.77791   0.68450
  56        3PX        -0.42506  -0.09162   0.04493   0.04781  -0.01152
  57        3PY         0.31866   0.10313  -0.00624  -0.05941   0.14565
  58        3PZ         0.01735  -0.00494   0.01265  -0.07093  -0.00608
  59        4XX        -0.47222  -0.35997   0.03454   0.05842   0.23254
  60        4YY        -0.71317  -0.14334   0.00453   0.24687  -0.38301
  61        4ZZ         0.11977   0.22663  -0.03877   0.08411  -0.18751
  62        4XY         0.09539  -0.01420   0.03329  -0.02824   0.11867
  63        4XZ         0.25292  -0.31292  -0.05491  -0.18577  -0.10485
  64        4YZ         0.10809  -0.17203  -0.01714   0.25505  -0.27099
  65 5   F  1S         -0.04587  -0.00561   0.00306  -0.01796   0.00431
  66        2S         -0.81654  -0.32048   0.09580  -0.31930   0.11607
  67        2PX        -0.17665  -0.08951   0.01824   0.00085  -0.00325
  68        2PY         0.03677  -0.02331   0.01579  -0.06475  -0.02181
  69        2PZ        -0.01733   0.01437  -0.00577  -0.02312   0.01147
  70        3S          1.82282   0.61467  -0.19612   0.74681  -0.26165
  71        3PX         0.43606   0.17697  -0.04169   0.05881  -0.00967
  72        3PY        -0.04618   0.04270  -0.02690   0.16689   0.03844
  73        3PZ         0.03619  -0.00559   0.00275   0.04551  -0.03378
  74        4XX        -0.65995   0.00274   0.14563  -0.14200  -0.07500
  75        4YY        -0.09422  -0.16807   0.23226  -0.66177  -0.13870
  76        4ZZ        -0.12181  -0.06888  -0.29695   0.48295   0.30669
  77        4XY        -0.04483  -0.00004  -0.27476  -0.01557   0.06215
  78        4XZ         0.08422  -0.45452  -0.11325  -0.13053   0.24573
  79        4YZ         0.09985   0.08065   0.86530   0.18565   0.13143
                          61        62        63        64        65
                           V         V         V         V         V
     Eigenvalues --     1.84000   1.87314   1.90728   1.91861   1.93135
   1 1   S  1S          0.00198  -0.00339   0.00312   0.00304  -0.00203
   2        2S         -0.00424   0.01592  -0.01354   0.02064   0.00575
   3        2PX        -0.01892   0.00494  -0.01805   0.00265   0.00496
   4        2PY         0.00243   0.00002  -0.00047   0.00361  -0.03149
   5        2PZ         0.00534  -0.07161   0.01418  -0.00725  -0.02403
   6        3S          0.05516  -0.05850   0.05129   0.16577  -0.05258
   7        3PX         0.06346  -0.02543   0.03799  -0.01370  -0.02752
   8        3PY        -0.05290  -0.01304  -0.00905  -0.01695   0.14270
   9        3PZ        -0.01918   0.25398  -0.05793   0.02288   0.09258
  10        4S         -0.06531  -0.14884   0.00648  -0.49164   0.05046
  11        4PX        -0.21833   0.34920   0.54790  -0.87823  -0.06257
  12        4PY         0.12063  -0.02684   0.09011  -0.25062   0.26597
  13        4PZ         0.00510   0.16739   0.01252   0.10063   0.00857
  14        5XX        -0.01770   0.04018   0.00159  -0.04548   0.03426
  15        5YY        -0.00444   0.10596  -0.01594  -0.01286   0.01837
  16        5ZZ        -0.00358  -0.14338   0.01906   0.02291  -0.02998
  17        5XY         0.01636   0.02007   0.17479   0.02170   0.01992
  18        5XZ         0.02671   0.01073  -0.23210  -0.09561  -0.09669
  19        5YZ        -0.03715   0.01799  -0.13399  -0.08636   0.31632
  20 2   F  1S         -0.01047   0.01639   0.01659  -0.03937   0.00423
  21        2S         -0.10505   0.15046   0.28097  -0.74937   0.06957
  22        2PX        -0.01809   0.00813   0.09460   0.09794   0.00723
  23        2PY         0.09576  -0.00167  -0.00843   0.04679   0.00041
  24        2PZ        -0.01913   0.04190   0.03887   0.03750   0.01611
  25        3S          0.28017  -0.40707  -0.70199   1.73268  -0.16099
  26        3PX         0.02629   0.01659  -0.04557  -0.27178   0.00972
  27        3PY        -0.17137   0.02618   0.06562  -0.12432   0.01157
  28        3PZ         0.02907  -0.08554  -0.07119  -0.02153  -0.02897
  29        4XX         0.01346   0.17870   0.09486  -0.46674   0.06389
  30        4YY        -0.21665   0.13312   0.11984  -0.55433   0.02705
  31        4ZZ         0.05039  -0.08822   0.05857   0.25864  -0.02005
  32        4XY        -0.06893   0.10038   0.19342   0.08305   0.05533
  33        4XZ        -0.06958   0.18591  -0.07492   0.20009   0.31379
  34        4YZ         0.01775   0.04006  -0.07071  -0.07232  -0.20396
  35 3   F  1S          0.01366  -0.00249  -0.01444  -0.00959   0.00767
  36        2S         -0.10921  -0.22763  -0.02486  -0.10272   0.24283
  37        2PX         0.04165   0.01788   0.07361  -0.07370   0.00588
  38        2PY         0.07939   0.07464  -0.01669  -0.02129  -0.03197
  39        2PZ         0.01333   0.05878  -0.03962  -0.04307   0.06090
  40        3S          0.04466   0.42897   0.13578   0.31924  -0.52275
  41        3PX        -0.01982  -0.05197  -0.16911   0.15855  -0.00607
  42        3PY        -0.10610  -0.14823   0.00100   0.01820   0.07743
  43        3PZ        -0.01862  -0.10704   0.06501   0.06400  -0.12665
  44        4XX         0.36590  -0.09881   0.09488  -0.22508   0.15523
  45        4YY         0.08290   0.08073  -0.14117  -0.10950   0.29130
  46        4ZZ        -0.39926  -0.13046  -0.10353   0.18911  -0.24769
  47        4XY         0.54210   0.03731   0.47222   0.04700   0.05143
  48        4XZ        -0.03822   0.00169   0.02581   0.40218   0.24681
  49        4YZ        -0.10180   0.47475  -0.28699  -0.08909   0.56421
  50 4   F  1S         -0.01318   0.00978  -0.00399  -0.02017  -0.00688
  51        2S         -0.07941  -0.00300   0.12732  -0.27138  -0.26950
  52        2PX         0.01784   0.03047  -0.02792  -0.03227   0.05408
  53        2PY         0.02607  -0.03642   0.05299  -0.04054  -0.02788
  54        2PZ        -0.00682   0.08717   0.00256  -0.01622  -0.04194
  55        3S          0.27076  -0.09977  -0.25116   0.72067   0.53432
  56        3PX        -0.04990  -0.04955   0.03274   0.01425  -0.11491
  57        3PY        -0.04006   0.04541  -0.08578   0.11357   0.06477
  58        3PZ         0.01720  -0.14553  -0.00856   0.03768   0.07439
  59        4XX        -0.29980   0.21809   0.50469  -0.22887  -0.03319
  60        4YY        -0.09910   0.10318  -0.17967  -0.28056  -0.21997
  61        4ZZ         0.23406  -0.24029  -0.29050   0.18439   0.04191
  62        4XY        -0.10231  -0.10378   0.38964  -0.09434   0.10550
  63        4XZ         0.13686   0.56411  -0.14645   0.16784  -0.53980
  64        4YZ        -0.11332  -0.23982   0.20612   0.19252   0.04416
  65 5   F  1S         -0.00671  -0.01490  -0.02554   0.02017  -0.00205
  66        2S          0.22959  -0.30230  -0.31102   0.44714  -0.02181
  67        2PX         0.03386  -0.03958   0.00472   0.01354  -0.03244
  68        2PY         0.14929  -0.02412   0.00159  -0.00686   0.06364
  69        2PZ         0.00460   0.04902   0.01061   0.10685  -0.00255
  70        3S         -0.34514   0.69344   0.81537  -1.02537   0.05330
  71        3PX        -0.05588   0.11098   0.05519  -0.07675   0.06036
  72        3PY        -0.22111   0.07160   0.03950  -0.01477  -0.12016
  73        3PZ        -0.01203  -0.08037  -0.00316  -0.19901  -0.00174
  74        4XX         0.23579  -0.06491  -0.22170   0.34047   0.09095
  75        4YY        -0.46371  -0.22308  -0.04990   0.17419  -0.07871
  76        4ZZ         0.30317  -0.00366  -0.11147  -0.10431  -0.04567
  77        4XY        -0.18310   0.09654   0.09014   0.15219  -0.07844
  78        4XZ         0.04608  -0.45889  -0.36938  -0.31394   0.00300
  79        4YZ         0.08291  -0.03634  -0.02297  -0.06778  -0.17756
                          66        67        68        69        70
                           V         V         V         V         V
     Eigenvalues --     2.00442   2.03951   2.09123   2.38167   2.42396
   1 1   S  1S         -0.00076  -0.00054  -0.00111   0.01980   0.05408
   2        2S         -0.00562   0.00519   0.00282  -0.08761  -0.22715
   3        2PX        -0.03228  -0.00497  -0.00868  -0.18273   0.01115
   4        2PY         0.00504  -0.03393   0.01331   0.00565   0.09991
   5        2PZ         0.00371  -0.00573  -0.00684   0.00304   0.03436
   6        3S         -0.03858   0.00275  -0.03574   0.50630   1.34131
   7        3PX         0.15982   0.03278   0.03647   0.89668  -0.08266
   8        3PY        -0.01983   0.14804  -0.04068  -0.02287  -0.45761
   9        3PZ        -0.01728   0.02002   0.02977  -0.01797  -0.19134
  10        4S          0.10294  -0.04569   0.01916   0.07425   0.54759
  11        4PX         0.20074  -0.09989   0.09129   0.19373  -0.09830
  12        4PY        -0.11000   0.40164  -0.30190  -0.03605  -0.11061
  13        4PZ        -0.02816   0.02853  -0.00735   0.01774  -0.05426
  14        5XX        -0.09522   0.22719  -0.17721   0.11230   0.05377
  15        5YY         0.07397  -0.25370   0.20736  -0.25485  -0.19091
  16        5ZZ         0.01653   0.01454  -0.00083  -0.29263  -0.75973
  17        5XY         0.08636  -0.23926   0.17375   0.12256  -0.35425
  18        5XZ         0.34170   0.12832  -0.03256  -0.22741   0.04323
  19        5YZ         0.01658  -0.04752   0.29059   0.02582   0.15158
  20 2   F  1S          0.00254  -0.00320   0.00067  -0.01203  -0.00031
  21        2S          0.15644   0.05396  -0.02515   0.15641   0.06721
  22        2PX        -0.02921   0.01637   0.00515  -0.04813   0.05522
  23        2PY         0.00269  -0.04147   0.01130  -0.15273  -0.10071
  24        2PZ         0.12210   0.10626   0.06732   0.04186  -0.00882
  25        3S         -0.31595  -0.08074   0.04351  -0.27532  -0.12430
  26        3PX         0.06468  -0.01084  -0.02158   0.26944  -0.08835
  27        3PY         0.00875   0.05798  -0.01006   0.33445   0.17661
  28        3PZ        -0.19059  -0.16852  -0.10660  -0.11030   0.01078
  29        4XX         0.09090   0.11289  -0.00010  -0.39196   0.17072
  30        4YY         0.10072  -0.10390  -0.00176   0.31311  -0.16914
  31        4ZZ        -0.08344  -0.01138  -0.00190  -0.04655   0.04535
  32        4XY         0.11934  -0.07831   0.11175  -0.78805  -0.04606
  33        4XZ         0.71202   0.18125  -0.00223   0.14021   0.05252
  34        4YZ        -0.05555   0.49202   0.55729   0.04777   0.01693
  35 3   F  1S         -0.00445   0.01455  -0.01462  -0.01551   0.00897
  36        2S         -0.09575   0.29791  -0.18493   0.09601   0.24240
  37        2PX         0.01681   0.00492   0.00570   0.17784   0.01461
  38        2PY         0.00369  -0.04411   0.01007   0.01323  -0.07167
  39        2PZ        -0.10928   0.02826   0.04963  -0.00526   0.01432
  40        3S          0.20877  -0.68304   0.47975  -0.01462  -0.49756
  41        3PX        -0.04415   0.01212  -0.02944  -0.35393  -0.00325
  42        3PY        -0.01629   0.10196  -0.05539  -0.10028   0.20030
  43        3PZ         0.17150  -0.05118  -0.08403   0.01888  -0.03718
  44        4XX         0.01373   0.09954  -0.05181  -0.42180   0.09410
  45        4YY        -0.09871   0.09021   0.01364   0.29490  -0.05575
  46        4ZZ        -0.00681   0.10073  -0.18652   0.06871   0.13782
  47        4XY         0.14715  -0.22078   0.19060   0.26050  -0.11751
  48        4XZ         0.27182   0.08562  -0.19305  -0.03082   0.05333
  49        4YZ        -0.23696  -0.07466   0.29857  -0.02201   0.12803
  50 4   F  1S          0.00314  -0.01026   0.00821  -0.00793  -0.00392
  51        2S          0.21423  -0.34599   0.23823   0.34752   0.58395
  52        2PX        -0.05817   0.10312  -0.08433  -0.00447  -0.24701
  53        2PY         0.02788   0.00785  -0.00212   0.12600   0.11171
  54        2PZ         0.02675  -0.08797  -0.09837   0.01683   0.04205
  55        3S         -0.42912   0.71541  -0.50598  -0.57373  -1.00078
  56        3PX         0.10378  -0.20161   0.16675   0.11403   0.65544
  57        3PY        -0.05406   0.00689  -0.01251  -0.28956  -0.33412
  58        3PZ        -0.04811   0.13906   0.15035  -0.05387  -0.11547
  59        4XX         0.06333   0.27654  -0.17909  -0.00450  -0.27049
  60        4YY         0.16435  -0.38370   0.17744  -0.11266   0.12201
  61        4ZZ        -0.08011  -0.16959   0.19676   0.17598   0.28891
  62        4XY        -0.00252   0.15046  -0.01522   0.16407   0.71779
  63        4XZ         0.12040   0.18649   0.01097   0.02829   0.18075
  64        4YZ        -0.03245   0.28787   0.57459  -0.04132  -0.14600
  65 5   F  1S         -0.00138   0.00667  -0.00580  -0.00091   0.00037
  66        2S         -0.12254  -0.15137   0.04175  -0.29408   0.61938
  67        2PX        -0.00774  -0.09886   0.04638  -0.10129   0.20161
  68        2PY        -0.05143   0.09549  -0.07461  -0.03871   0.04968
  69        2PZ        -0.08380  -0.01774  -0.01344  -0.00826   0.03368
  70        3S          0.23966   0.20935  -0.02520   0.55589  -1.13317
  71        3PX         0.02258   0.18081  -0.07795   0.27889  -0.57325
  72        3PY         0.11046  -0.21039   0.17205   0.12759  -0.15763
  73        3PZ         0.15281   0.03018   0.02573   0.02641  -0.09023
  74        4XX        -0.21354   0.28436  -0.20269   0.15687  -0.29813
  75        4YY         0.00396  -0.27195   0.14371  -0.11013   0.20676
  76        4ZZ         0.13682  -0.03575   0.03298  -0.15534   0.29596
  77        4XY         0.16297  -0.46481   0.34372   0.19010  -0.24591
  78        4XZ         0.40105   0.13381   0.05430  -0.03487  -0.10674
  79        4YZ         0.23136  -0.10582   0.07216   0.00204  -0.06903
                          71        72        73        74        75
                           V         V         V         V         V
     Eigenvalues --     2.53574   2.60124   2.90363   2.98142   3.84013
   1 1   S  1S          0.05191  -0.00954  -0.00010  -0.01379  -0.03104
   2        2S         -0.20158   0.03008  -0.02447   0.06419   0.15822
   3        2PX        -0.01510  -0.18092  -0.02372  -0.01992  -0.00234
   4        2PY        -0.16485  -0.00588   0.15368   0.01648  -0.01333
   5        2PZ         0.02998  -0.00868  -0.00858  -0.00003  -0.00262
   6        3S          1.34368  -0.24640   0.01302  -0.42172  -1.20858
   7        3PX         0.08766   0.99880   0.14717   0.09006   0.03608
   8        3PY         0.89289   0.04519  -0.95531  -0.10153   0.07697
   9        3PZ        -0.17834   0.05708   0.06324  -0.00143   0.04935
  10        4S          0.38829  -0.11112  -0.02017  -0.09672  -1.05087
  11        4PX        -0.02774   0.17766   0.01682   0.02892   0.29939
  12        4PY         0.09496  -0.02487  -0.04510   0.01170   0.06687
  13        4PZ        -0.01795   0.01708   0.00152   0.00706   0.20167
  14        5XX        -0.18206  -0.27698   0.50527  -0.31415   0.35924
  15        5YY         0.04833   0.24854  -0.72855   0.54849   0.56767
  16        5ZZ        -0.68808   0.10834  -0.05718   0.22461   0.61966
  17        5XY         0.19750  -0.45921   0.24855  -0.64678  -0.08413
  18        5XZ         0.00675  -0.24260  -0.03020  -0.03644  -0.02459
  19        5YZ        -0.19793  -0.00091   0.20636   0.01727  -0.02582
  20 2   F  1S         -0.01372  -0.02097  -0.00615   0.01679  -0.34663
  21        2S          0.45839   0.58635   0.24064  -0.90937  -0.85353
  22        2PX        -0.25147  -0.17247  -0.19285   0.18744   0.14018
  23        2PY         0.11329  -0.05629   0.17433   0.29019   0.07737
  24        2PZ         0.01832  -0.01999   0.01442  -0.01268   0.01655
  25        3S         -0.72254  -0.84407  -0.32439   1.35337   3.86878
  26        3PX         0.65021   0.39801   0.51038  -0.59725  -0.37127
  27        3PY        -0.15648   0.12802  -0.41525  -0.80991  -0.19988
  28        3PZ        -0.06322   0.03473  -0.04118   0.04397  -0.03835
  29        4XX        -0.61025  -0.10858  -0.50157   0.06433  -1.30657
  30        4YY         0.39744  -0.17072   0.34719   0.43881  -1.31790
  31        4ZZ         0.22102   0.31554   0.13727  -0.51243  -1.50250
  32        4XY        -0.07524   0.18330   0.20186   0.34428   0.03682
  33        4XZ         0.09619  -0.09508   0.04211  -0.10316  -0.00146
  34        4YZ         0.06309  -0.03822   0.08714  -0.00534   0.00065
  35 3   F  1S         -0.00199   0.00351   0.03524  -0.01267  -0.04050
  36        2S          0.42620  -0.30234  -0.93389   0.22181  -0.04280
  37        2PX        -0.08878  -0.14696  -0.17627   0.01401   0.01629
  38        2PY        -0.15837   0.06935   0.26743  -0.07325  -0.00840
  39        2PZ         0.03613  -0.00111  -0.04603   0.01191   0.00719
  40        3S         -0.87105   0.48568   1.36842  -0.25397   0.49362
  41        3PX         0.16662   0.26742   0.47491  -0.06071  -0.16413
  42        3PY         0.67834  -0.13131  -1.05380   0.30707   0.02944
  43        3PZ        -0.13780  -0.01093   0.18644  -0.05727  -0.02968
  44        4XX         0.63735   0.22641  -0.00068   0.02058  -0.24233
  45        4YY        -0.76627  -0.15359   0.68339  -0.25860  -0.21277
  46        4ZZ         0.15007  -0.17766  -0.42335   0.09236  -0.05548
  47        4XY         0.00193  -0.19033  -0.37929   0.00960   0.02140
  48        4XZ        -0.02546   0.00006   0.05400   0.01295  -0.01309
  49        4YZ         0.20416   0.05347  -0.23665   0.09919   0.02441
  50 4   F  1S         -0.00078   0.00540  -0.01829  -0.01920  -0.05365
  51        2S          0.08841   0.12386   0.35558   0.78409  -0.11014
  52        2PX         0.06597  -0.10438   0.00966  -0.04109   0.05422
  53        2PY         0.05704  -0.01160   0.15553   0.31707   0.01292
  54        2PZ        -0.00263   0.03090   0.00868   0.03606   0.01119
  55        3S         -0.13930  -0.29081  -0.48619  -1.11599   0.61876
  56        3PX        -0.15068   0.32003   0.02418   0.14846  -0.21604
  57        3PY        -0.09881  -0.05828  -0.41067  -0.90800  -0.14237
  58        3PZ         0.01115  -0.09176  -0.03218  -0.10474  -0.03311
  59        4XX         0.09538  -0.16858   0.10982   0.11497  -0.16942
  60        4YY        -0.09811   0.16606  -0.35802  -0.58887  -0.32691
  61        4ZZ         0.05156   0.05072   0.15349   0.43009  -0.18333
  62        4XY        -0.22658   0.48028  -0.01614   0.06734  -0.03979
  63        4XZ         0.01466   0.09728  -0.01944   0.08331   0.00874
  64        4YZ        -0.00224  -0.08707  -0.03382  -0.10987  -0.01582
  65 5   F  1S          0.01667  -0.00199   0.00192  -0.01548  -0.49473
  66        2S          0.15648  -0.71943   0.22970  -0.29118  -1.25619
  67        2PX         0.03430  -0.22985   0.07318  -0.07337  -0.16646
  68        2PY         0.00253  -0.09110   0.02180  -0.02933  -0.05427
  69        2PZ         0.01624  -0.04382   0.01543  -0.01944  -0.01089
  70        3S         -0.42166   1.29555  -0.39586   0.61696   5.73725
  71        3PX        -0.13411   0.79332  -0.31468   0.35511   0.51946
  72        3PY        -0.06467   0.30394  -0.06878   0.12193   0.17170
  73        3PZ        -0.04217   0.14812  -0.06766   0.08393   0.04356
  74        4XX        -0.02859   0.55000  -0.24532   0.22595  -1.82763
  75        4YY         0.12724  -0.32187   0.13538  -0.20391  -2.01917
  76        4ZZ         0.10425  -0.39355   0.13760  -0.19161  -2.01784
  77        4XY        -0.10487   0.39459  -0.11059   0.15573   0.07179
  78        4XZ        -0.08058   0.19580  -0.11465   0.13947   0.02230
  79        4YZ        -0.03391   0.05992  -0.03129   0.03261   0.00838
                          76        77        78        79
                           V         V         V         V
     Eigenvalues --     3.92330   4.15203   4.25240   4.44148
   1 1   S  1S         -0.02995   0.14438   0.00459   0.00051
   2        2S          0.14936  -0.68342  -0.04161   0.01124
   3        2PX         0.00713   0.01864  -0.01975   0.04978
   4        2PY         0.00077   0.02500   0.05983   0.01733
   5        2PZ        -0.00262  -0.03273  -0.00123   0.00374
   6        3S         -1.19368   5.98860   0.14224   0.03249
   7        3PX        -0.12772  -0.09808   0.19722  -0.53402
   8        3PY        -0.09868  -0.17526  -0.63330  -0.16240
   9        3PZ         0.05200   0.20197   0.02701  -0.02987
  10        4S         -0.87957  -1.05348  -0.23927   0.02435
  11        4PX        -0.46508   0.00020   0.55407  -1.42083
  12        4PY        -0.14837   0.04479  -1.12657  -0.39626
  13        4PZ         0.16891   0.08617   0.03057  -0.06783
  14        5XX         0.64161  -3.10570   0.02289  -0.09011
  15        5YY         0.32407  -2.93990  -0.26854   0.10850
  16        5ZZ         0.58856  -2.39814  -0.07195   0.02226
  17        5XY         0.19149  -0.03878  -0.07314  -0.13361
  18        5XZ         0.03112  -0.00128  -0.05495   0.11543
  19        5YZ         0.00978   0.02003   0.14101   0.03402
  20 2   F  1S         -0.00820  -0.08574  -0.04124  -0.59337
  21        2S          0.15321  -0.43474  -0.12047  -2.07871
  22        2PX        -0.03757   0.08936  -0.02943   0.26840
  23        2PY        -0.02227   0.04357   0.08483   0.13426
  24        2PZ        -0.01450  -0.00735  -0.00029  -0.04842
  25        3S         -0.01489   1.27214   0.52339   7.90916
  26        3PX         0.17889  -0.36618   0.13407  -0.90351
  27        3PY         0.16052  -0.14076  -0.42882  -0.45548
  28        3PZ         0.04789   0.04737  -0.00104   0.15047
  29        4XX        -0.12877  -0.04888  -0.31279  -2.19634
  30        4YY        -0.20813  -0.45047   0.00324  -2.31927
  31        4ZZ         0.15823  -0.47726  -0.16800  -2.60439
  32        4XY         0.04015   0.23793   0.16259   0.09327
  33        4XZ         0.00555  -0.08632  -0.01782  -0.04772
  34        4YZ        -0.00007  -0.03676   0.03022  -0.01719
  35 3   F  1S         -0.40800  -0.09398  -0.52602   0.11264
  36        2S         -1.13723  -0.42422  -1.77565   0.46864
  37        2PX        -0.08500  -0.00903  -0.05310   0.04348
  38        2PY         0.18299   0.04945   0.22222  -0.06215
  39        2PZ        -0.00473  -0.00209  -0.06670   0.00158
  40        3S          4.87195   1.35130   6.95471  -1.53701
  41        3PX         0.24972   0.01425   0.14422  -0.15543
  42        3PY        -0.55282  -0.41536  -0.84075   0.28736
  43        3PZ         0.03192   0.05577   0.21909  -0.00754
  44        4XX        -1.65213  -0.53272  -2.15087   0.30432
  45        4YY        -1.47391   0.00357  -1.86109   0.42578
  46        4ZZ        -1.74335  -0.45054  -2.26885   0.56372
  47        4XY        -0.09305  -0.05117  -0.09781   0.09976
  48        4XZ         0.01182   0.00539   0.01342   0.02134
  49        4YZ        -0.03622  -0.10498  -0.09807   0.02778
  50 4   F  1S         -0.44712  -0.13450   0.47162   0.05222
  51        2S         -1.20741  -0.55179   1.53669   0.24828
  52        2PX         0.07963   0.07990  -0.12415  -0.03205
  53        2PY        -0.19387  -0.08326   0.16625   0.05196
  54        2PZ        -0.00900  -0.01235   0.06248  -0.01584
  55        3S          5.26262   1.81401  -6.08543  -0.65420
  56        3PX        -0.24379  -0.30796   0.42012   0.04050
  57        3PY         0.56497   0.23585  -0.55080  -0.29705
  58        3PZ         0.03714   0.04709  -0.18602   0.04728
  59        4XX        -1.80820  -0.42239   1.87013   0.20301
  60        4YY        -1.62115  -0.49349   1.74072   0.02093
  61        4ZZ        -1.89204  -0.65784   2.03732   0.34825
  62        4XY        -0.08568  -0.26158   0.06700  -0.07383
  63        4XZ        -0.01094  -0.06920   0.04950   0.00800
  64        4YZ         0.02262   0.05964  -0.04970   0.00010
  65 5   F  1S          0.12815  -0.10217   0.00899   0.42252
  66        2S          0.37357  -0.52169   0.02975   1.43018
  67        2PX         0.05221  -0.09131   0.05525   0.14882
  68        2PY         0.05119  -0.01525  -0.04865   0.04651
  69        2PZ         0.03020  -0.01218  -0.00414   0.05729
  70        3S         -1.49547   1.55279  -0.03723  -5.68404
  71        3PX        -0.15590   0.43533  -0.13420  -0.54363
  72        3PY        -0.12634   0.11726   0.22718  -0.18618
  73        3PZ        -0.09479   0.06214   0.01250  -0.17041
  74        4XX         0.42304  -0.08650  -0.00803   1.60086
  75        4YY         0.49478  -0.50487   0.04286   1.74039
  76        4ZZ         0.60022  -0.52134   0.09995   1.73381
  77        4XY        -0.09410   0.17681   0.03813  -0.05590
  78        4XZ        -0.05975   0.10138  -0.01487  -0.03286
  79        4YZ        -0.01605   0.03843   0.03495  -0.01630
     Density Matrix:
                           1         2         3         4         5
   1 1   S  1S          2.15600
   2        2S         -0.60903   2.38848
   3        2PX         0.00142  -0.00732   2.03237
   4        2PY         0.00288  -0.01344   0.00117   2.03364
   5        2PZ        -0.01019   0.04687  -0.00520  -0.00636   2.05945
   6        3S          0.06630  -0.54503   0.01278   0.03186  -0.12377
   7        3PX        -0.00466   0.02331  -0.10861  -0.00356   0.01686
   8        3PY        -0.00840   0.03929  -0.00348  -0.11096   0.01753
   9        3PZ         0.02737  -0.12665   0.01506   0.01663  -0.19262
  10        4S          0.06694  -0.28007   0.01775   0.04072  -0.11158
  11        4PX        -0.00032   0.00241  -0.00530   0.00037   0.00257
  12        4PY        -0.00129   0.00565   0.00125  -0.01656  -0.00270
  13        4PZ         0.01103  -0.05007   0.00475   0.00192  -0.09133
  14        5XX         0.01751   0.00587  -0.00389  -0.00008   0.02052
  15        5YY         0.02030  -0.00755  -0.00078  -0.00827   0.01327
  16        5ZZ         0.02749  -0.04061   0.00247   0.00543  -0.00756
  17        5XY        -0.00004   0.00033  -0.00022  -0.00323  -0.00063
  18        5XZ        -0.00079   0.00342   0.00747  -0.00088   0.00013
  19        5YZ         0.00013  -0.00064  -0.00039   0.00885  -0.00215
  20 2   F  1S          0.00252  -0.01009   0.00505   0.00320  -0.00237
  21        2S         -0.00253   0.01110  -0.00992  -0.00610   0.00765
  22        2PX        -0.00663   0.02452   0.10853   0.05634  -0.05060
  23        2PY        -0.00317   0.01080   0.04911   0.01752  -0.02374
  24        2PZ        -0.00746   0.03662  -0.02708  -0.01745  -0.03377
  25        3S         -0.02228   0.09478  -0.00156  -0.00768   0.00997
  26        3PX        -0.00108  -0.00043   0.07750   0.03852  -0.03729
  27        3PY        -0.00091   0.00108   0.03247   0.01851  -0.01653
  28        3PZ        -0.00718   0.03481  -0.01949  -0.01279  -0.01792
  29        4XX         0.00301  -0.01282  -0.00869  -0.00469   0.00302
  30        4YY         0.00141  -0.00505  -0.00034   0.00126   0.00121
  31        4ZZ         0.00170  -0.00618   0.00145   0.00086  -0.00030
  32        4XY         0.00104  -0.00493  -0.00603  -0.00116   0.00141
  33        4XZ        -0.00022   0.00108   0.00138   0.00097   0.00509
  34        4YZ        -0.00007   0.00033   0.00082  -0.00016   0.00215
  35 3   F  1S          0.00268  -0.01093  -0.00157   0.00893  -0.00459
  36        2S         -0.00359   0.01509   0.00081  -0.02099   0.01034
  37        2PX         0.00197  -0.00682  -0.01885  -0.01161  -0.00062
  38        2PY        -0.00869   0.03476  -0.02945   0.13856  -0.07798
  39        2PZ        -0.00709   0.03658   0.00321  -0.04115  -0.02813
  40        3S         -0.02413   0.10685   0.00476  -0.00322   0.02144
  41        3PX         0.00087  -0.00256  -0.01065  -0.00466  -0.00127
  42        3PY        -0.00136   0.00037  -0.02169   0.09141  -0.05709
  43        3PZ        -0.00696   0.03506   0.00155  -0.02655  -0.01267
  44        4XX         0.00083  -0.00283  -0.00194   0.00086  -0.00011
  45        4YY         0.00327  -0.01517   0.00252  -0.01261   0.00510
  46        4ZZ         0.00164  -0.00651  -0.00192   0.00085  -0.00304
  47        4XY        -0.00019   0.00111   0.00386   0.00167  -0.00059
  48        4XZ        -0.00008   0.00033  -0.00064  -0.00045  -0.00063
  49        4YZ        -0.00041   0.00210  -0.00081   0.00263   0.00599
  50 4   F  1S          0.00323  -0.01375   0.00296  -0.00242  -0.00351
  51        2S         -0.00506   0.02304  -0.00880   0.00548   0.00894
  52        2PX        -0.00171   0.00507   0.05192  -0.08121  -0.08270
  53        2PY         0.00344  -0.00985  -0.05388   0.04883   0.04444
  54        2PZ        -0.00782   0.04117  -0.02208   0.01651  -0.02528
  55        3S         -0.02339   0.10228   0.00659  -0.01127   0.01475
  56        3PX         0.00176  -0.01160   0.03576  -0.05522  -0.06226
  57        3PY        -0.00061   0.00800  -0.03342   0.03366   0.03394
  58        3PZ        -0.00740   0.03785  -0.01505   0.00988  -0.01240
  59        4XX         0.00220  -0.00923  -0.00247   0.00711   0.00314
  60        4YY         0.00147  -0.00585  -0.00540   0.00149   0.00279
  61        4ZZ         0.00131  -0.00485  -0.00098  -0.00100  -0.00194
  62        4XY        -0.00112   0.00534   0.00494  -0.00547  -0.00330
  63        4XZ        -0.00030   0.00142   0.00060  -0.00144   0.00339
  64        4YZ         0.00007  -0.00036  -0.00115   0.00080  -0.00309
  65 5   F  1S          0.00351  -0.01533  -0.00567  -0.00027  -0.00603
  66        2S         -0.00649   0.02894   0.01056   0.00209   0.01481
  67        2PX         0.00194  -0.00307   0.10405   0.04391   0.09295
  68        2PY         0.00206  -0.00715   0.04666  -0.01989   0.02205
  69        2PZ        -0.00864   0.04534   0.02365   0.00191  -0.02194
  70        3S         -0.02509   0.11389  -0.00073  -0.01526   0.02684
  71        3PX        -0.00315   0.02099   0.06858   0.02726   0.07019
  72        3PY        -0.00046   0.00464   0.03213  -0.01621   0.01803
  73        3PZ        -0.00761   0.03919   0.01447  -0.00004  -0.00953
  74        4XX         0.00263  -0.01224   0.00845   0.00678   0.00512
  75        4YY         0.00076  -0.00299   0.00022  -0.00170   0.00059
  76        4ZZ         0.00119  -0.00493  -0.00177   0.00036  -0.00234
  77        4XY         0.00054  -0.00272   0.00585  -0.00195   0.00228
  78        4XZ         0.00043  -0.00209   0.00187   0.00078  -0.00519
  79        4YZ         0.00013  -0.00059   0.00084  -0.00016  -0.00180
                           6         7         8         9        10
   6        3S          1.61637
   7        3PX        -0.04841   0.43890
   8        3PY        -0.08900   0.01042   0.44153
   9        3PZ         0.30739  -0.04759  -0.04668   0.66295
  10        4S          0.60163  -0.05571  -0.10227   0.31783   0.46522
  11        4PX        -0.00778  -0.01057  -0.00189  -0.00412  -0.01098
  12        4PY        -0.01182  -0.00422   0.01482   0.00804  -0.00033
  13        4PZ         0.12684  -0.01403  -0.00716   0.20672   0.07683
  14        5XX        -0.07621   0.01435  -0.00203  -0.04160  -0.07390
  15        5YY        -0.04978   0.00558   0.03010  -0.02117  -0.04176
  16        5ZZ         0.01825  -0.00648  -0.01554   0.02146   0.06046
  17        5XY        -0.00013  -0.00029   0.01182   0.00183  -0.00119
  18        5XZ        -0.00870  -0.03260   0.00261  -0.00089  -0.00801
  19        5YZ         0.00099   0.00138  -0.03584   0.00701   0.00315
  20 2   F  1S          0.03763  -0.00166  -0.00397   0.00563   0.01083
  21        2S         -0.06176   0.00578   0.00850  -0.01474  -0.01487
  22        2PX        -0.05927  -0.28656  -0.14907   0.14127   0.09193
  23        2PY        -0.03487  -0.12611  -0.05612   0.06620   0.05776
  24        2PZ        -0.08472   0.07225   0.04626   0.08365  -0.13089
  25        3S         -0.25360  -0.03683   0.00350  -0.03456  -0.10465
  26        3PX         0.00876  -0.18702  -0.09603   0.10523   0.08254
  27        3PY        -0.00508  -0.07677  -0.04973   0.04643   0.04572
  28        3PZ        -0.08296   0.05051   0.03348   0.04215  -0.10834
  29        4XX         0.02360   0.01911   0.00959  -0.00640   0.00658
  30        4YY         0.01046   0.00298  -0.00096  -0.00110   0.00369
  31        4ZZ         0.01310  -0.00088  -0.00118   0.00236   0.00758
  32        4XY         0.00894   0.01132   0.00323  -0.00406   0.00036
  33        4XZ        -0.00188  -0.00311  -0.00210  -0.01009   0.00127
  34        4YZ        -0.00066  -0.00169  -0.00016  -0.00426   0.00113
  35 3   F  1S          0.04245  -0.00032  -0.00675   0.00957   0.02322
  36        2S         -0.07335   0.00005   0.02625  -0.01917  -0.03947
  37        2PX         0.02739   0.04040   0.02886   0.00361  -0.03215
  38        2PY        -0.07808   0.07444  -0.35027   0.21112   0.14362
  39        2PZ        -0.07677  -0.00471   0.10485   0.06223  -0.16055
  40        3S         -0.29491   0.01415  -0.05244  -0.05708  -0.16182
  41        3PX         0.01337   0.02055   0.00821   0.00489  -0.02061
  42        3PY         0.01387   0.04738  -0.20574   0.15336   0.12827
  43        3PZ        -0.07903  -0.00043   0.06401   0.02281  -0.12548
  44        4XX         0.00729   0.00111   0.00216   0.00159   0.00655
  45        4YY         0.03033  -0.00823   0.02758  -0.01206   0.00343
  46        4ZZ         0.01570   0.00048   0.00170   0.00834   0.01201
  47        4XY        -0.00279  -0.00575  -0.00229   0.00156   0.00155
  48        4XZ        -0.00074   0.00096   0.00081   0.00111  -0.00150
  49        4YZ        -0.00468   0.00201  -0.00545  -0.01136   0.00217
  50 4   F  1S          0.04401  -0.00100  -0.00297   0.00754   0.02450
  51        2S         -0.08290   0.00980  -0.00122  -0.01699  -0.04647
  52        2PX        -0.00039  -0.13767   0.20693   0.22993   0.10220
  53        2PY         0.03593   0.13688  -0.13416  -0.12088  -0.11389
  54        2PZ        -0.08098   0.06013  -0.04235   0.05890  -0.18081
  55        3S         -0.26705  -0.03807   0.06699  -0.04161  -0.15075
  56        3PX         0.04296  -0.08580   0.12816   0.17253   0.09827
  57        3PY        -0.01579   0.07597  -0.08101  -0.09176  -0.10111
  58        3PZ        -0.07965   0.03897  -0.02287   0.02651  -0.14092
  59        4XX         0.01761   0.00611  -0.01722  -0.00692   0.00640
  60        4YY         0.01200   0.01065  -0.00646  -0.00584   0.00069
  61        4ZZ         0.01142   0.00320  -0.00220   0.00571   0.00829
  62        4XY        -0.00925  -0.00791   0.01042   0.00869   0.00250
  63        4XZ        -0.00318  -0.00088   0.00283  -0.00656   0.00090
  64        4YZ         0.00076   0.00186  -0.00155   0.00585  -0.00331
  65 5   F  1S          0.04929   0.00035  -0.00433   0.01398   0.03291
  66        2S         -0.09701  -0.00444   0.00436  -0.03409  -0.06419
  67        2PX         0.00359  -0.25936  -0.10687  -0.25478  -0.19067
  68        2PY         0.01802  -0.11695   0.05063  -0.06039  -0.04449
  69        2PZ        -0.09009  -0.05435  -0.00253   0.04541  -0.19197
  70        3S         -0.30637   0.05995   0.05565  -0.06938  -0.19435
  71        3PX        -0.06359  -0.14874  -0.05735  -0.19091  -0.16960
  72        3PY        -0.01438  -0.07076   0.04028  -0.04884  -0.04656
  73        3PZ        -0.08315  -0.02941   0.00286   0.01529  -0.14377
  74        4XX         0.02480  -0.01973  -0.01336  -0.01292   0.00309
  75        4YY         0.00804  -0.00380   0.00125  -0.00122   0.00517
  76        4ZZ         0.01357  -0.00058  -0.00228   0.00584   0.01109
  77        4XY         0.00400  -0.01032   0.00280  -0.00587  -0.00320
  78        4XZ         0.00488  -0.00390  -0.00140   0.01004  -0.00087
  79        4YZ         0.00129  -0.00153   0.00004   0.00342  -0.00080
                          11        12        13        14        15
  11        4PX         0.02381
  12        4PY        -0.00543   0.05013
  13        4PZ         0.00043   0.00117   0.07218
  14        5XX        -0.00133   0.01556  -0.00804   0.03830
  15        5YY         0.00130  -0.01614  -0.00324  -0.01589   0.02847
  16        5ZZ        -0.00013   0.00178  -0.00166  -0.01116  -0.00733
  17        5XY         0.00907  -0.00741  -0.00041   0.01173  -0.01029
  18        5XZ         0.00987   0.00003   0.00102   0.00210  -0.00030
  19        5YZ        -0.00032   0.00481  -0.00021   0.00182  -0.00133
  20 2   F  1S          0.00222   0.00283   0.00251  -0.00973   0.00100
  21        2S         -0.00813  -0.00786  -0.00657   0.02395  -0.00413
  22        2PX         0.03319  -0.03742   0.03652  -0.07357   0.03431
  23        2PY        -0.01622   0.07549   0.01500  -0.05148   0.03841
  24        2PZ         0.04356   0.01289   0.04647   0.03925   0.00840
  25        3S         -0.01919  -0.01753  -0.01115   0.03345   0.00931
  26        3PX         0.02652  -0.02370   0.02843  -0.05601   0.02391
  27        3PY        -0.00945   0.05310   0.01109  -0.03767   0.02723
  28        3PZ         0.03237   0.00881   0.02768   0.02968   0.00777
  29        4XX        -0.00151   0.00072  -0.00219   0.00300  -0.00305
  30        4YY         0.00180   0.00062  -0.00036   0.00116  -0.00213
  31        4ZZ         0.00099   0.00007   0.00043  -0.00084  -0.00087
  32        4XY        -0.00154  -0.00121  -0.00111   0.00307  -0.00256
  33        4XZ        -0.00149  -0.00071  -0.00390  -0.00108  -0.00018
  34        4YZ        -0.00099   0.00053  -0.00196  -0.00071   0.00011
  35 3   F  1S         -0.00247   0.00472   0.00173   0.00373  -0.01279
  36        2S          0.00638  -0.00953  -0.00393  -0.01121   0.02983
  37        2PX         0.10115  -0.03812   0.01119  -0.03516   0.03210
  38        2PY        -0.00420   0.03763   0.03870   0.04996  -0.08444
  39        2PZ        -0.01999   0.01882   0.03133   0.00965   0.05084
  40        3S          0.01248  -0.04087  -0.01052   0.00737   0.04258
  41        3PX         0.06904  -0.02782   0.00801  -0.02630   0.02351
  42        3PY        -0.00545   0.02929   0.02896   0.02723  -0.05766
  43        3PZ        -0.01328   0.01196   0.01440   0.00882   0.03618
  44        4XX        -0.00031   0.00440  -0.00033  -0.00029  -0.00140
  45        4YY         0.00106  -0.00017  -0.00244  -0.00478   0.00392
  46        4ZZ        -0.00004   0.00227   0.00160  -0.00179  -0.00117
  47        4XY        -0.00412   0.00228   0.00004   0.00166  -0.00173
  48        4XZ         0.00114   0.00019   0.00054   0.00013   0.00038
  49        4YZ         0.00076  -0.00116  -0.00419   0.00035  -0.00213
  50 4   F  1S         -0.00117  -0.00474   0.00110  -0.00390  -0.00465
  51        2S          0.00321   0.01055  -0.00218   0.00561   0.01282
  52        2PX         0.03963   0.07356   0.06523   0.02464  -0.06079
  53        2PY         0.02084   0.10867  -0.01804   0.02722  -0.00690
  54        2PZ         0.01767  -0.03916   0.06052   0.02832   0.02823
  55        3S         -0.00966   0.03584  -0.00731   0.02852   0.01765
  56        3PX         0.02773   0.04634   0.04847   0.01284  -0.04501
  57        3PY         0.01444   0.07892  -0.01430   0.01985  -0.00069
  58        3PZ         0.01355  -0.02650   0.03824   0.02232   0.02027
  59        4XX         0.00053  -0.00498  -0.00206  -0.00438   0.00314
  60        4YY         0.00277   0.00146  -0.00111   0.00037  -0.00098
  61        4ZZ         0.00175  -0.00112   0.00174  -0.00184  -0.00042
  62        4XY         0.00047  -0.00253   0.00190   0.00008  -0.00095
  63        4XZ        -0.00047   0.00136  -0.00325   0.00005  -0.00068
  64        4YZ         0.00134  -0.00048   0.00316   0.00088   0.00038
  65 5   F  1S         -0.00001  -0.00099   0.00267  -0.01174   0.00171
  66        2S          0.00102   0.00179  -0.00746   0.02918  -0.00566
  67        2PX         0.05064  -0.02129  -0.05908   0.07100  -0.02119
  68        2PY        -0.02199   0.12303  -0.01153   0.06634  -0.05269
  69        2PZ        -0.04565  -0.01691   0.05051   0.05318   0.01011
  70        3S          0.01883   0.01143  -0.01220   0.04387   0.01095
  71        3PX         0.03740  -0.01320  -0.04451   0.05221  -0.00840
  72        3PY        -0.01500   0.08369  -0.00950   0.04773  -0.03433
  73        3PZ        -0.03232  -0.01150   0.02948   0.03737   0.00836
  74        4XX         0.00152  -0.00331  -0.00343   0.00154  -0.00188
  75        4YY        -0.00350   0.00174  -0.00078   0.00096  -0.00194
  76        4ZZ        -0.00240  -0.00111   0.00110  -0.00107  -0.00153
  77        4XY        -0.00025   0.00483  -0.00113   0.00316  -0.00221
  78        4XZ        -0.00184  -0.00074   0.00449   0.00076   0.00015
  79        4YZ        -0.00092   0.00042   0.00153   0.00054  -0.00003
                          16        17        18        19        20
  16        5ZZ         0.01511
  17        5XY        -0.00021   0.03213
  18        5XZ        -0.00171   0.00084   0.01631
  19        5YZ        -0.00098   0.00031   0.00005   0.01538
  20 2   F  1S          0.00549  -0.00614   0.00121   0.00073   2.08726
  21        2S         -0.00963   0.01630  -0.00068  -0.00093  -0.21268
  22        2PX         0.02123  -0.07932   0.02299   0.00885  -0.01841
  23        2PY         0.00895  -0.01261   0.00927   0.00597  -0.00555
  24        2PZ        -0.03691   0.01450   0.06166   0.02572   0.00247
  25        3S         -0.02021   0.01165  -0.00367  -0.00225  -0.24202
  26        3PX         0.01623  -0.05675   0.01552   0.00541  -0.00566
  27        3PY         0.00640  -0.00971   0.00570   0.00534  -0.00062
  28        3PZ        -0.02785   0.00962   0.04697   0.01955   0.00127
  29        4XX        -0.00005   0.00579  -0.00075  -0.00042  -0.02461
  30        4YY         0.00042  -0.00022   0.00082   0.00037  -0.01886
  31        4ZZ         0.00075   0.00012   0.00135   0.00050  -0.01812
  32        4XY        -0.00036   0.00078  -0.00104  -0.00029  -0.00349
  33        4XZ         0.00134  -0.00071  -0.00267  -0.00155   0.00040
  34        4YZ         0.00061   0.00000  -0.00154   0.00036   0.00017
  35 3   F  1S          0.00709   0.00344  -0.00102   0.00321  -0.00213
  36        2S         -0.01238  -0.01071   0.00062  -0.00641   0.00558
  37        2PX        -0.00030   0.05227  -0.00715  -0.00698   0.02185
  38        2PY         0.02981   0.04989  -0.01238   0.04602  -0.00489
  39        2PZ        -0.04952  -0.01188  -0.01504   0.06741  -0.00359
  40        3S         -0.02775  -0.00372   0.00703  -0.00596   0.00126
  41        3PX         0.00028   0.03533  -0.00563  -0.00394   0.01684
  42        3PY         0.02282   0.03446  -0.00997   0.02964  -0.00403
  43        3PZ        -0.03526  -0.00730  -0.01045   0.05006  -0.00286
  44        4XX         0.00110   0.00012  -0.00093   0.00093  -0.00035
  45        4YY        -0.00057  -0.00391   0.00028  -0.00299   0.00219
  46        4ZZ         0.00150  -0.00032  -0.00124   0.00171   0.00036
  47        4XY         0.00013  -0.00340   0.00093   0.00049  -0.00177
  48        4XZ        -0.00043   0.00053   0.00076   0.00060   0.00032
  49        4YZ         0.00206   0.00052   0.00058  -0.00350  -0.00019
  50 4   F  1S          0.00638   0.00827   0.00110  -0.00180  -0.00310
  51        2S         -0.01114  -0.01814  -0.00180   0.00277   0.00723
  52        2PX         0.02581   0.04855   0.01233  -0.02822   0.01005
  53        2PY        -0.01534  -0.06650  -0.01869   0.01884   0.02326
  54        2PZ        -0.04377  -0.02551   0.03622  -0.04801  -0.00332
  55        3S         -0.02508  -0.02496  -0.00125   0.00492   0.00717
  56        3PX         0.02142   0.03373   0.00745  -0.02017   0.00690
  57        3PY        -0.01307  -0.04848  -0.01188   0.01281   0.01959
  58        3PZ        -0.03168  -0.01818   0.02793  -0.03576  -0.00239
  59        4XX         0.00024  -0.00163  -0.00005   0.00108   0.00004
  60        4YY         0.00018  -0.00109  -0.00065  -0.00022   0.00166
  61        4ZZ         0.00123   0.00084   0.00065  -0.00134   0.00010
  62        4XY         0.00090   0.00313   0.00115  -0.00141  -0.00203
  63        4XZ         0.00082   0.00090  -0.00104   0.00160  -0.00006
  64        4YZ        -0.00121  -0.00066   0.00179  -0.00102   0.00032
  65 5   F  1S          0.00745  -0.00583  -0.00324  -0.00089   0.00135
  66        2S         -0.01406   0.01681   0.00429   0.00203  -0.00210
  67        2PX        -0.03745   0.07046   0.04441   0.02070  -0.00895
  68        2PY        -0.00803  -0.03238   0.01710  -0.00313  -0.00132
  69        2PZ        -0.04746   0.01448  -0.05987  -0.02306  -0.00790
  70        3S         -0.02903   0.01093   0.01344   0.00067  -0.00559
  71        3PX        -0.02984   0.04663   0.03063   0.01420  -0.00636
  72        3PY        -0.00728  -0.02404   0.01261  -0.00352  -0.00162
  73        3PZ        -0.03296   0.00961  -0.04404  -0.01682  -0.00562
  74        4XX        -0.00077   0.00458   0.00105   0.00156   0.00098
  75        4YY         0.00055  -0.00065  -0.00120  -0.00055   0.00020
  76        4ZZ         0.00142   0.00122  -0.00241  -0.00041   0.00062
  77        4XY        -0.00077  -0.00096   0.00154  -0.00030   0.00015
  78        4XZ        -0.00118   0.00040  -0.00269  -0.00099   0.00003
  79        4YZ        -0.00054  -0.00007  -0.00104  -0.00003   0.00000
                          21        22        23        24        25
  21        2S          0.54822
  22        2PX         0.03229   0.71123
  23        2PY         0.00352  -0.08584   0.88851
  24        2PZ         0.00207  -0.00677  -0.00457   0.80882
  25        3S          0.59248   0.07441   0.02667  -0.01916   0.68810
  26        3PX         0.00942   0.49413  -0.06173   0.00098   0.02649
  27        3PY        -0.00379  -0.06111   0.62629   0.00044   0.00753
  28        3PZ         0.00274  -0.00236  -0.00246   0.59653  -0.01057
  29        4XX         0.01774  -0.04117  -0.00059   0.00076   0.01220
  30        4YY         0.00520   0.00482  -0.01784   0.00354   0.00170
  31        4ZZ         0.00389   0.00307  -0.00166   0.00760   0.00097
  32        4XY         0.00765  -0.01029  -0.02802  -0.00144   0.00600
  33        4XZ        -0.00114   0.00103  -0.00113  -0.03321   0.00033
  34        4YZ        -0.00049  -0.00112   0.00336  -0.01323   0.00001
  35 3   F  1S          0.00425  -0.01726   0.01333  -0.00606   0.00320
  36        2S         -0.01309   0.04972  -0.04009   0.00848  -0.01391
  37        2PX        -0.04942   0.11648  -0.05668  -0.00250  -0.09850
  38        2PY         0.01576  -0.11049  -0.01591  -0.05342   0.00095
  39        2PZ         0.00079  -0.02460  -0.02408  -0.07780   0.04350
  40        3S         -0.00467   0.06062  -0.05710   0.04701   0.03853
  41        3PX        -0.03843   0.08871  -0.02465  -0.00904  -0.06918
  42        3PY         0.01268  -0.09214   0.00286  -0.04955  -0.00755
  43        3PZ         0.00152  -0.01759  -0.02100  -0.04967   0.03366
  44        4XX         0.00014  -0.00419   0.00701  -0.00268  -0.00290
  45        4YY        -0.00490   0.01306  -0.01147   0.00066  -0.00993
  46        4ZZ        -0.00112   0.00406  -0.00575  -0.00439  -0.00501
  47        4XY         0.00387   0.00337  -0.00072   0.00190   0.00652
  48        4XZ        -0.00056  -0.00004   0.00086   0.00842  -0.00130
  49        4YZ         0.00061  -0.00171   0.00103   0.00001  -0.00037
  50 4   F  1S          0.00679   0.00084  -0.02418  -0.00569   0.00705
  51        2S         -0.01780  -0.00422   0.06941   0.01282  -0.02030
  52        2PX        -0.02119  -0.05514   0.00906  -0.06499  -0.06198
  53        2PY        -0.05950   0.06870   0.14784   0.03410  -0.09323
  54        2PZ        -0.00005  -0.03387  -0.00246  -0.08407   0.04308
  55        3S         -0.01858  -0.01143   0.08920   0.03148   0.01395
  56        3PX        -0.01427  -0.03413  -0.00900  -0.05661  -0.04928
  57        3PY        -0.04931   0.05931   0.12322   0.02753  -0.06507
  58        3PZ         0.00030  -0.02661   0.00088  -0.05505   0.03255
  59        4XX        -0.00053   0.00483   0.01258   0.00216  -0.00246
  60        4YY        -0.00362  -0.00062  -0.00334  -0.00027  -0.00842
  61        4ZZ        -0.00070  -0.00255   0.00627  -0.00141  -0.00377
  62        4XY         0.00451   0.00116  -0.01120  -0.00140   0.00623
  63        4XZ         0.00031  -0.00077  -0.00204   0.00387  -0.00044
  64        4YZ        -0.00069   0.00093   0.00006   0.00738  -0.00065
  65 5   F  1S         -0.00057   0.00971   0.00433  -0.01148  -0.01071
  66        2S          0.00490  -0.03336  -0.01414   0.00208   0.01893
  67        2PX         0.02390  -0.05610  -0.01901   0.08129   0.04644
  68        2PY         0.00852  -0.00927  -0.01212   0.01734  -0.00352
  69        2PZ        -0.00607  -0.05374  -0.02439  -0.00882   0.10317
  70        3S          0.00169  -0.03575  -0.01842   0.11369   0.02737
  71        3PX         0.01484  -0.04924  -0.01475   0.07634   0.03441
  72        3PY         0.00683  -0.00745  -0.01690   0.02014   0.00145
  73        3PZ        -0.00516  -0.04206  -0.01885  -0.01524   0.07237
  74        4XX        -0.00085  -0.00078   0.00059  -0.01236  -0.00129
  75        4YY         0.00100  -0.00427  -0.00180  -0.01111   0.00153
  76        4ZZ        -0.00008  -0.00405  -0.00171  -0.01377  -0.00036
  77        4XY        -0.00022   0.00099   0.00010   0.00026  -0.00069
  78        4XZ        -0.00131   0.00127   0.00078  -0.00326   0.00221
  79        4YZ        -0.00040   0.00029   0.00018  -0.00122   0.00089
                          26        27        28        29        30
  26        3PX         0.34731
  27        3PY        -0.04232   0.44279
  28        3PZ         0.00172   0.00071   0.44091
  29        4XX        -0.02814  -0.00032   0.00032   0.00398
  30        4YY         0.00414  -0.01224   0.00258   0.00041   0.00103
  31        4ZZ         0.00270  -0.00099   0.00558   0.00054   0.00051
  32        4XY        -0.00715  -0.01980  -0.00116   0.00117   0.00068
  33        4XZ         0.00042  -0.00092  -0.02435  -0.00022  -0.00016
  34        4YZ        -0.00088   0.00232  -0.00969  -0.00001  -0.00015
  35 3   F  1S         -0.01403   0.00928  -0.00501   0.00229  -0.00114
  36        2S          0.04061  -0.02816   0.00723  -0.00579   0.00258
  37        2PX         0.10486  -0.02588  -0.00727  -0.00374   0.00172
  38        2PY        -0.08893  -0.00719  -0.04497   0.00693   0.00245
  39        2PZ        -0.02475  -0.01979  -0.05417  -0.00249  -0.00236
  40        3S          0.03572  -0.04121   0.03905  -0.01051  -0.00015
  41        3PX         0.07744  -0.00765  -0.01032  -0.00358   0.00066
  42        3PY        -0.06940   0.00465  -0.04122   0.00710   0.00175
  43        3PZ        -0.01855  -0.01665  -0.03352  -0.00191  -0.00162
  44        4XX        -0.00210   0.00513  -0.00220   0.00041   0.00016
  45        4YY         0.01169  -0.00804   0.00049  -0.00049   0.00064
  46        4ZZ         0.00392  -0.00379  -0.00362   0.00008   0.00044
  47        4XY         0.00122  -0.00121   0.00169  -0.00027   0.00008
  48        4XZ         0.00019   0.00074   0.00621   0.00004   0.00005
  49        4YZ        -0.00117   0.00081   0.00014   0.00022   0.00004
  50 4   F  1S         -0.00076  -0.01974  -0.00459   0.00124   0.00013
  51        2S          0.00047   0.05556   0.01037  -0.00278  -0.00047
  52        2PX        -0.02878  -0.00023  -0.05790   0.00033   0.00622
  53        2PY         0.06959   0.12193   0.02467  -0.01431   0.00766
  54        2PZ        -0.03257  -0.00210  -0.05993  -0.00292  -0.00177
  55        3S         -0.01262   0.06378   0.02617  -0.00683  -0.00296
  56        3PX        -0.01573  -0.01006  -0.04934   0.00096   0.00497
  57        3PY         0.05516   0.09827   0.02058  -0.01197   0.00446
  58        3PZ        -0.02546  -0.00012  -0.03848  -0.00213  -0.00129
  59        4XX         0.00397   0.00999   0.00185   0.00013  -0.00024
  60        4YY         0.00120  -0.00112  -0.00037  -0.00006   0.00065
  61        4ZZ        -0.00101   0.00485  -0.00130   0.00038   0.00010
  62        4XY        -0.00005  -0.00890  -0.00114   0.00022   0.00000
  63        4XZ        -0.00042  -0.00148   0.00295   0.00011   0.00008
  64        4YZ         0.00072   0.00018   0.00537  -0.00015   0.00008
  65 5   F  1S          0.00822   0.00326  -0.00909   0.00128   0.00097
  66        2S         -0.02618  -0.01032   0.00200  -0.00075  -0.00105
  67        2PX        -0.05451  -0.01632   0.06961   0.00066   0.00248
  68        2PY        -0.00672  -0.01474   0.01419   0.00209   0.00289
  69        2PZ        -0.05416  -0.02230  -0.01633  -0.01194  -0.01160
  70        3S         -0.02750  -0.01235   0.08651  -0.00390  -0.00040
  71        3PX        -0.04497  -0.01204   0.06365   0.00011   0.00157
  72        3PY        -0.00590  -0.01633   0.01622   0.00119   0.00201
  73        3PZ        -0.04097  -0.01676  -0.01778  -0.00836  -0.00821
  74        4XX        -0.00103   0.00051  -0.00881   0.00015   0.00000
  75        4YY        -0.00335  -0.00170  -0.00829   0.00038  -0.00017
  76        4ZZ        -0.00288  -0.00130  -0.01061   0.00038  -0.00023
  77        4XY         0.00066  -0.00024   0.00037  -0.00004   0.00017
  78        4XZ         0.00052   0.00043  -0.00309  -0.00062  -0.00047
  79        4YZ         0.00005   0.00005  -0.00112  -0.00021  -0.00016
                          31        32        33        34        35
  31        4ZZ         0.00056
  32        4XY         0.00012   0.00147
  33        4XZ        -0.00038   0.00003   0.00149
  34        4YZ        -0.00016  -0.00009   0.00056   0.00034
  35 3   F  1S         -0.00050   0.00058  -0.00007   0.00028   2.08653
  36        2S          0.00076  -0.00085   0.00028  -0.00032  -0.21633
  37        2PX         0.00053  -0.01135   0.00207   0.00063  -0.00341
  38        2PY         0.00088   0.00242  -0.00041   0.00081  -0.02364
  39        2PZ        -0.00451   0.00016  -0.00170   0.00513   0.00117
  40        3S         -0.00190  -0.00211  -0.00036  -0.00188  -0.23298
  41        3PX         0.00013  -0.00854   0.00175   0.00064  -0.00326
  42        3PY         0.00118   0.00189  -0.00011   0.00097  -0.00902
  43        3PZ        -0.00322   0.00015  -0.00120   0.00375  -0.00021
  44        4XX         0.00015  -0.00011   0.00006   0.00021  -0.01902
  45        4YY         0.00036   0.00022   0.00014   0.00006  -0.02747
  46        4ZZ         0.00025   0.00020   0.00003   0.00021  -0.01972
  47        4XY         0.00005   0.00047  -0.00016  -0.00009   0.00127
  48        4XZ         0.00010  -0.00012  -0.00037  -0.00012  -0.00026
  49        4YZ         0.00010   0.00003   0.00032  -0.00018   0.00081
  50 4   F  1S         -0.00025   0.00206   0.00008  -0.00021   0.00168
  51        2S          0.00011  -0.00477  -0.00020   0.00036  -0.00184
  52        2PX        -0.00005  -0.00064   0.00100   0.00014   0.01263
  53        2PY        -0.00230  -0.00308   0.00136   0.00137  -0.00339
  54        2PZ        -0.00463  -0.00011   0.00268  -0.00663  -0.01104
  55        3S         -0.00238  -0.00615  -0.00064   0.00091  -0.00934
  56        3PX         0.00044   0.00036   0.00101   0.00002   0.01029
  57        3PY        -0.00216  -0.00350   0.00099   0.00111  -0.00432
  58        3PZ        -0.00334  -0.00023   0.00190  -0.00484  -0.00846
  59        4XX         0.00028  -0.00052  -0.00004  -0.00002   0.00047
  60        4YY         0.00010   0.00016   0.00015  -0.00003   0.00055
  61        4ZZ         0.00017  -0.00016   0.00001  -0.00012   0.00115
  62        4XY         0.00002   0.00027  -0.00005  -0.00010  -0.00008
  63        4XZ         0.00009   0.00009  -0.00009   0.00021   0.00023
  64        4YZ         0.00002  -0.00005  -0.00035  -0.00036  -0.00033
  65 5   F  1S          0.00107   0.00030   0.00017   0.00009   0.00130
  66        2S         -0.00102  -0.00042   0.00081   0.00040  -0.00144
  67        2PX         0.00054  -0.00202  -0.00127  -0.00034  -0.00588
  68        2PY         0.00215   0.00005   0.00001  -0.00068   0.01166
  69        2PZ        -0.01140  -0.00042   0.00410   0.00155  -0.00757
  70        3S         -0.00219  -0.00173  -0.00308  -0.00165  -0.01129
  71        3PX        -0.00020  -0.00153  -0.00152  -0.00052  -0.00726
  72        3PY         0.00128   0.00029  -0.00021  -0.00076   0.00715
  73        3PZ        -0.00827  -0.00023   0.00347   0.00138  -0.00595
  74        4XX         0.00011  -0.00017   0.00059   0.00033   0.00018
  75        4YY        -0.00005   0.00029   0.00046   0.00020   0.00078
  76        4ZZ        -0.00009   0.00022   0.00053   0.00027   0.00098
  77        4XY         0.00012  -0.00007   0.00005  -0.00002   0.00067
  78        4XZ        -0.00041  -0.00012   0.00020   0.00008  -0.00029
  79        4YZ        -0.00015  -0.00004   0.00006   0.00005   0.00010
                          36        37        38        39        40
  36        2S          0.57064
  37        2PX         0.01440   0.90406
  38        2PY         0.04527  -0.00636   0.67242
  39        2PZ         0.00281  -0.00063  -0.01860   0.83295
  40        3S          0.57797   0.01754   0.09573  -0.00266   0.67631
  41        3PX         0.01146   0.61963   0.00042  -0.00022   0.01724
  42        3PY         0.02104  -0.00484   0.42894  -0.00466   0.03284
  43        3PZ         0.00372  -0.00036  -0.00521   0.58964   0.00516
  44        4XX         0.00683   0.00350   0.00658   0.00272   0.00081
  45        4YY         0.02511   0.00354  -0.04247  -0.00216   0.01258
  46        4ZZ         0.00884   0.00418   0.00662   0.00979   0.00166
  47        4XY        -0.00269  -0.03901  -0.00024   0.00039  -0.00308
  48        4XZ         0.00056   0.00548   0.00023   0.00229   0.00076
  49        4YZ        -0.00200   0.00007  -0.00012  -0.04041   0.00004
  50 4   F  1S         -0.00120   0.00260   0.01083  -0.00899  -0.01124
  51        2S          0.00071   0.00568  -0.02632  -0.00223   0.01864
  52        2PX        -0.01654   0.00086   0.03660  -0.08107  -0.10424
  53        2PY         0.02250  -0.00453  -0.02310   0.03968  -0.01675
  54        2PZ        -0.00833  -0.00391  -0.06773  -0.00677   0.13351
  55        3S          0.01310  -0.04874  -0.05289   0.09670   0.03978
  56        3PX        -0.01401   0.00082   0.03658  -0.07507  -0.07808
  57        3PY         0.01986  -0.00290  -0.03287   0.04099  -0.00426
  58        3PZ        -0.00550  -0.00562  -0.05645  -0.01376   0.09749
  59        4XX        -0.00129   0.00891  -0.00111  -0.00898   0.00202
  60        4YY        -0.00002   0.00686  -0.00093  -0.00969  -0.00142
  61        4ZZ        -0.00221   0.00373   0.00032  -0.01299  -0.00255
  62        4XY        -0.00009  -0.00036   0.00041  -0.00119   0.00038
  63        4XZ         0.00061  -0.00093   0.00056   0.00233  -0.00302
  64        4YZ        -0.00011   0.00070  -0.00118  -0.00300   0.00325
  65 5   F  1S         -0.00161  -0.00973   0.00068  -0.00786  -0.01168
  66        2S          0.00058   0.01339   0.00943   0.01374   0.02112
  67        2PX        -0.00312   0.02436   0.04450   0.07632   0.08066
  68        2PY        -0.01527   0.06646   0.09270   0.00639  -0.08744
  69        2PZ         0.00385   0.00323  -0.05675  -0.03630   0.07840
  70        3S          0.02002   0.07233  -0.03666   0.05382   0.07051
  71        3PX         0.00422   0.03203   0.01861   0.07090   0.07062
  72        3PY        -0.00913   0.04265   0.05621   0.00299  -0.05325
  73        3PZ         0.00447   0.00835  -0.04482  -0.02735   0.05687
  74        4XX        -0.00071   0.00325   0.00531   0.00236   0.00096
  75        4YY        -0.00166  -0.00914   0.00232  -0.00232  -0.00490
  76        4ZZ        -0.00163  -0.00222   0.00592  -0.00465  -0.00414
  77        4XY        -0.00130   0.00128  -0.00060   0.00027  -0.00423
  78        4XZ         0.00034   0.00161  -0.00039  -0.00201   0.00182
  79        4YZ        -0.00015   0.00079   0.00044   0.00221  -0.00015
                          41        42        43        44        45
  41        3PX         0.42562
  42        3PY        -0.00104   0.27982
  43        3PZ         0.00020   0.00023   0.41897
  44        4XX         0.00226   0.00557   0.00184   0.00095
  45        4YY         0.00176  -0.02563  -0.00230   0.00069   0.00565
  46        4ZZ         0.00270   0.00578   0.00673   0.00089   0.00110
  47        4XY        -0.02680  -0.00034   0.00023  -0.00019  -0.00012
  48        4XZ         0.00368   0.00009   0.00170   0.00004  -0.00001
  49        4YZ         0.00004  -0.00085  -0.02833  -0.00024  -0.00015
  50 4   F  1S          0.00133   0.00964  -0.00690   0.00067   0.00106
  51        2S          0.00587  -0.02226  -0.00097  -0.00086  -0.00178
  52        2PX        -0.00469   0.04235  -0.07100   0.00624   0.00829
  53        2PY        -0.00142  -0.02713   0.03123   0.00797   0.00953
  54        2PZ        -0.00400  -0.07231  -0.01671  -0.01461  -0.01491
  55        3S         -0.03217  -0.04329   0.06924  -0.00028  -0.00185
  56        3PX        -0.00311   0.03770  -0.06298   0.00422   0.00565
  57        3PY        -0.00030  -0.03111   0.03133   0.00549   0.00721
  58        3PZ        -0.00505  -0.05761  -0.01789  -0.01054  -0.01036
  59        4XX         0.00675  -0.00117  -0.00580  -0.00030  -0.00044
  60        4YY         0.00465  -0.00097  -0.00673   0.00012   0.00051
  61        4ZZ         0.00262   0.00055  -0.00954  -0.00011  -0.00013
  62        4XY        -0.00052   0.00061  -0.00118  -0.00024  -0.00006
  63        4XZ        -0.00066   0.00097   0.00220   0.00042   0.00051
  64        4YZ         0.00036  -0.00156  -0.00250  -0.00036  -0.00033
  65 5   F  1S         -0.00686   0.00361  -0.00648   0.00010   0.00067
  66        2S          0.00984   0.00026   0.01186  -0.00005  -0.00209
  67        2PX         0.02065   0.01093   0.06729  -0.00560  -0.00574
  68        2PY         0.03398   0.07027  -0.00143   0.00988   0.00096
  69        2PZ         0.00969  -0.05525  -0.02913  -0.00529  -0.00316
  70        3S          0.04828  -0.04047   0.04195  -0.00118  -0.00236
  71        3PX         0.02419  -0.00304   0.06004  -0.00408  -0.00430
  72        3PY         0.02095   0.04177  -0.00181   0.00631   0.00050
  73        3PZ         0.01095  -0.04239  -0.02122  -0.00355  -0.00188
  74        4XX         0.00286   0.00349   0.00233  -0.00015  -0.00007
  75        4YY        -0.00642   0.00243  -0.00190   0.00024   0.00008
  76        4ZZ        -0.00133   0.00485  -0.00354   0.00016  -0.00015
  77        4XY         0.00045  -0.00004  -0.00004   0.00031   0.00036
  78        4XZ         0.00151  -0.00056  -0.00188  -0.00013  -0.00007
  79        4YZ         0.00063   0.00028   0.00140   0.00003  -0.00004
                          46        47        48        49        50
  46        4ZZ         0.00130
  47        4XY        -0.00015   0.00187
  48        4XZ         0.00004  -0.00023   0.00014
  49        4YZ        -0.00072  -0.00004  -0.00015   0.00213
  50 4   F  1S          0.00156  -0.00019  -0.00011   0.00033   2.08767
  51        2S         -0.00297  -0.00058   0.00036   0.00053  -0.21627
  52        2PX         0.00660   0.00014  -0.00053  -0.00023  -0.01807
  53        2PY         0.00475   0.00122   0.00035  -0.00155   0.00585
  54        2PZ        -0.01816   0.00055  -0.00110   0.00376   0.00000
  55        3S         -0.00389   0.00276   0.00039  -0.00360  -0.24025
  56        3PX         0.00502   0.00001  -0.00055   0.00055  -0.00696
  57        3PY         0.00283   0.00101   0.00031  -0.00160  -0.00192
  58        3PZ        -0.01348   0.00058  -0.00076   0.00334  -0.00091
  59        4XX        -0.00038  -0.00053   0.00007   0.00053  -0.02230
  60        4YY         0.00011  -0.00038   0.00001   0.00047  -0.02186
  61        4ZZ        -0.00017  -0.00029  -0.00001   0.00056  -0.01861
  62        4XY        -0.00001   0.00007  -0.00003  -0.00003   0.00462
  63        4XZ         0.00049   0.00002   0.00004  -0.00016   0.00012
  64        4YZ        -0.00044   0.00002   0.00007   0.00013  -0.00056
  65 5   F  1S          0.00079   0.00057  -0.00034   0.00024   0.00217
  66        2S         -0.00143  -0.00146   0.00037  -0.00033  -0.00264
  67        2PX        -0.00789  -0.00143   0.00161  -0.00142  -0.00396
  68        2PY         0.00318   0.00352   0.00075   0.00116  -0.00972
  69        2PZ        -0.00819  -0.00142  -0.00274   0.00167  -0.00817
  70        3S         -0.00388  -0.00368   0.00204  -0.00145  -0.01518
  71        3PX        -0.00603  -0.00177   0.00148  -0.00148  -0.00597
  72        3PY         0.00156   0.00261   0.00055   0.00107  -0.00832
  73        3PZ        -0.00575  -0.00137  -0.00200   0.00152  -0.00648
  74        4XX        -0.00010  -0.00028  -0.00007  -0.00006   0.00124
  75        4YY         0.00014   0.00045  -0.00019   0.00015   0.00059
  76        4ZZ         0.00027  -0.00003  -0.00020   0.00015   0.00138
  77        4XY         0.00002   0.00021   0.00002   0.00005  -0.00076
  78        4XZ        -0.00013  -0.00011  -0.00013  -0.00003  -0.00024
  79        4YZ         0.00003  -0.00002  -0.00003  -0.00015  -0.00025
                          51        52        53        54        55
  51        2S          0.56332
  52        2PX         0.04336   0.71319
  53        2PY        -0.00392   0.10782   0.84606
  54        2PZ         0.00641  -0.03535   0.01601   0.83294
  55        3S          0.59195   0.06233  -0.01141  -0.00015   0.68630
  56        3PX         0.02048   0.49138   0.07197  -0.02253   0.02108
  57        3PY         0.00892   0.08030   0.59172   0.01079   0.01547
  58        3PZ         0.00662  -0.02177   0.01045   0.59927   0.00523
  59        4XX         0.01356  -0.02891  -0.00218   0.00182   0.00651
  60        4YY         0.01247   0.00931   0.02939   0.00288   0.00738
  61        4ZZ         0.00576   0.00875   0.00120   0.00804   0.00074
  62        4XY        -0.01012   0.01257  -0.02448   0.00090  -0.00884
  63        4XZ        -0.00049   0.00062   0.00128  -0.02567   0.00067
  64        4YZ         0.00142   0.00147   0.00271   0.02093   0.00076
  65 5   F  1S         -0.00309   0.00000  -0.00851  -0.00968  -0.01400
  66        2S          0.00190  -0.00782  -0.00099   0.00648   0.02461
  67        2PX         0.01045   0.07679  -0.00273   0.06987   0.02111
  68        2PY        -0.00444  -0.05019   0.00470   0.02424   0.10903
  69        2PZ         0.00257  -0.06812   0.03902  -0.02307   0.08326
  70        3S          0.02888   0.01474   0.09233   0.08737   0.07458
  71        3PX         0.01476   0.04747   0.02004   0.06684   0.02871
  72        3PY        -0.00041  -0.04010   0.00502   0.03342   0.08039
  73        3PZ         0.00330  -0.05120   0.03494  -0.02312   0.06096
  74        4XX        -0.00197  -0.00273  -0.00662  -0.00490  -0.00501
  75        4YY        -0.00210  -0.00539  -0.00939  -0.00547   0.00041
  76        4ZZ        -0.00293  -0.00112  -0.00968  -0.00975  -0.00449
  77        4XY         0.00064   0.00114   0.00130   0.00272   0.00540
  78        4XZ         0.00007   0.00067   0.00086  -0.00157   0.00210
  79        4YZ         0.00009  -0.00068   0.00048  -0.00182   0.00166
                          56        57        58        59        60
  56        3PX         0.34159
  57        3PY         0.05091   0.41715
  58        3PZ        -0.01463   0.00788   0.43210
  59        4XX        -0.01911  -0.00223   0.00094   0.00279
  60        4YY         0.00716   0.01977   0.00195   0.00070   0.00214
  61        4ZZ         0.00688   0.00019   0.00568   0.00065   0.00084
  62        4XY         0.00873  -0.01704   0.00082  -0.00110  -0.00103
  63        4XZ         0.00012   0.00104  -0.01833  -0.00018  -0.00006
  64        4YZ         0.00110   0.00182   0.01506   0.00007   0.00023
  65 5   F  1S          0.00252  -0.00825  -0.00796   0.00126   0.00022
  66        2S         -0.01087   0.00370   0.00636  -0.00240  -0.00106
  67        2PX         0.04252   0.00568   0.05700  -0.00033   0.00244
  68        2PY        -0.05115   0.01434   0.02618  -0.01193  -0.01103
  69        2PZ        -0.06070   0.04297  -0.02193  -0.00617  -0.00515
  70        3S         -0.00283   0.07450   0.06770  -0.00506   0.00201
  71        3PX         0.02347   0.02056   0.05342  -0.00066   0.00232
  72        3PY        -0.03964   0.01152   0.03049  -0.00839  -0.00754
  73        3PZ        -0.04534   0.03570  -0.02003  -0.00433  -0.00328
  74        4XX        -0.00159  -0.00478  -0.00362   0.00063   0.00002
  75        4YY        -0.00374  -0.00656  -0.00390  -0.00025  -0.00068
  76        4ZZ        -0.00010  -0.00729  -0.00743   0.00004  -0.00033
  77        4XY        -0.00001   0.00158   0.00245  -0.00053  -0.00035
  78        4XZ         0.00027   0.00106  -0.00160  -0.00022  -0.00018
  79        4YZ        -0.00068   0.00058  -0.00147  -0.00015  -0.00015
                          61        62        63        64        65
  61        4ZZ         0.00095
  62        4XY        -0.00007   0.00143
  63        4XZ        -0.00036  -0.00004   0.00086
  64        4YZ         0.00031  -0.00002  -0.00067   0.00069
  65 5   F  1S          0.00097   0.00022   0.00011  -0.00041   2.08664
  66        2S         -0.00243  -0.00023   0.00009   0.00014  -0.21762
  67        2PX        -0.00096   0.00156   0.00060   0.00170   0.01834
  68        2PY        -0.01149  -0.00198  -0.00071   0.00077   0.00645
  69        2PZ        -0.00887  -0.00225   0.00124  -0.00220  -0.00137
  70        3S         -0.00263  -0.00141  -0.00121   0.00335  -0.23185
  71        3PX        -0.00092   0.00057   0.00019   0.00174   0.00575
  72        3PY        -0.00799  -0.00133  -0.00086   0.00098   0.00206
  73        3PZ        -0.00637  -0.00186   0.00121  -0.00192  -0.00157
  74        4XX        -0.00003  -0.00006   0.00015  -0.00030  -0.02612
  75        4YY        -0.00040   0.00010   0.00011  -0.00031  -0.02056
  76        4ZZ        -0.00004   0.00018   0.00018  -0.00041  -0.01963
  77        4XY        -0.00043  -0.00007  -0.00006   0.00008  -0.00262
  78        4XZ        -0.00021  -0.00004  -0.00002  -0.00008  -0.00013
  79        4YZ        -0.00019  -0.00004   0.00004  -0.00007  -0.00023
                          66        67        68        69        70
  66        2S          0.57307
  67        2PX        -0.04008   0.70402
  68        2PY        -0.01337  -0.04477   0.83849
  69        2PZ         0.01444   0.04768   0.00598   0.84710
  70        3S          0.58168  -0.04859  -0.01935  -0.00284   0.66257
  71        3PX        -0.01635   0.46922  -0.03773   0.02895  -0.00257
  72        3PY        -0.00535  -0.03690   0.57764   0.00451  -0.00254
  73        3PZ         0.01189   0.02681   0.00220   0.59602   0.00239
  74        4XX         0.02119   0.03588  -0.00730   0.00267   0.01300
  75        4YY         0.00972  -0.00778   0.01755   0.00606   0.00451
  76        4ZZ         0.00793  -0.00816  -0.00217   0.00920   0.00166
  77        4XY         0.00532   0.00591   0.03270  -0.00059   0.00470
  78        4XZ         0.00061  -0.00204  -0.00155   0.03363  -0.00160
  79        4YZ         0.00064  -0.00150   0.00318   0.01177  -0.00011
                          71        72        73        74        75
  71        3PX         0.31874
  72        3PY        -0.02802   0.39910
  73        3PZ         0.01705   0.00214   0.42034
  74        4XX         0.02229  -0.00606   0.00143   0.00411
  75        4YY        -0.00644   0.01187   0.00426   0.00058   0.00130
  76        4ZZ        -0.00691  -0.00200   0.00648   0.00077   0.00086
  77        4XY         0.00354   0.02246  -0.00059   0.00043   0.00074
  78        4XZ        -0.00203  -0.00128   0.02349   0.00012   0.00028
  79        4YZ        -0.00121   0.00210   0.00823   0.00000   0.00019
                          76        77        78        79
  76        4ZZ         0.00110
  77        4XY        -0.00011   0.00151
  78        4XZ         0.00055  -0.00011   0.00149
  79        4YZ         0.00019   0.00010   0.00051   0.00021
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   S  1S          2.15600
   2        2S         -0.16001   2.38848
   3        2PX         0.00000   0.00000   2.03237
   4        2PY         0.00000   0.00000   0.00000   2.03364
   5        2PZ         0.00000   0.00000   0.00000   0.00000   2.05945
   6        3S          0.00068  -0.17595   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000  -0.03372   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000  -0.03445   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000  -0.05981
  10        4S          0.00216  -0.06976   0.00000   0.00000   0.00000
  11        4PX         0.00000   0.00000  -0.00037   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.00000  -0.00115   0.00000
  13        4PZ         0.00000   0.00000   0.00000   0.00000  -0.00636
  14        5XX         0.00004   0.00092   0.00000   0.00000   0.00000
  15        5YY         0.00005  -0.00118   0.00000   0.00000   0.00000
  16        5ZZ         0.00007  -0.00635   0.00000   0.00000   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  21        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  22        2PX         0.00000  -0.00002  -0.00013  -0.00003  -0.00001
  23        2PY         0.00000   0.00000  -0.00003   0.00000   0.00000
  24        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  25        3S         -0.00005   0.00228  -0.00003  -0.00006  -0.00003
  26        3PX         0.00001   0.00003  -0.00335  -0.00090  -0.00028
  27        3PY         0.00000  -0.00003  -0.00076   0.00001  -0.00005
  28        3PZ        -0.00001   0.00035  -0.00015  -0.00004  -0.00017
  29        4XX         0.00000  -0.00023  -0.00018  -0.00005  -0.00001
  30        4YY         0.00000  -0.00002   0.00000   0.00000   0.00000
  31        4ZZ         0.00000  -0.00001   0.00000   0.00000   0.00000
  32        4XY         0.00000  -0.00006  -0.00010   0.00000   0.00000
  33        4XZ         0.00000   0.00000  -0.00001   0.00000  -0.00002
  34        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  35 3   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  36        2S          0.00000   0.00001   0.00000  -0.00002   0.00000
  37        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  38        2PY         0.00000  -0.00006  -0.00001  -0.00039  -0.00004
  39        2PZ         0.00000   0.00001   0.00000  -0.00002   0.00000
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                          21        22        23        24        25
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  60        4YY         0.00558   0.00000   0.00000   0.00000   0.00523
  61        4ZZ         0.00258   0.00000   0.00000   0.00000   0.00052
  62        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  63        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  64        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  66        2S          0.00000   0.00000   0.00000   0.00000   0.00001
  67        2PX         0.00000   0.00000   0.00000   0.00000   0.00001
  68        2PY         0.00000   0.00000   0.00000   0.00000  -0.00002
  69        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  70        3S          0.00001  -0.00001   0.00001   0.00000   0.00058
  71        3PX         0.00003  -0.00013   0.00001   0.00000   0.00067
  72        3PY         0.00000  -0.00003   0.00000   0.00000  -0.00045
  73        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  74        4XX         0.00000   0.00000   0.00000   0.00000  -0.00003
  75        4YY         0.00000   0.00000   0.00000   0.00000   0.00000
  76        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  77        4XY         0.00000   0.00000   0.00000   0.00000  -0.00001
  78        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          56        57        58        59        60
  56        3PX         0.34159
  57        3PY         0.00000   0.41715
  58        3PZ         0.00000   0.00000   0.43210
  59        4XX         0.00000   0.00000   0.00000   0.00279
  60        4YY         0.00000   0.00000   0.00000   0.00023   0.00214
  61        4ZZ         0.00000   0.00000   0.00000   0.00022   0.00028
  62        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  63        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  64        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  66        2S          0.00002   0.00000   0.00000   0.00000   0.00000
  67        2PX        -0.00012   0.00000   0.00000   0.00000   0.00000
  68        2PY        -0.00004   0.00000   0.00000   0.00000   0.00000
  69        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  70        3S          0.00007   0.00041   0.00001  -0.00003   0.00000
  71        3PX        -0.00149   0.00035   0.00001  -0.00001   0.00001
  72        3PY        -0.00067   0.00004   0.00000   0.00005   0.00000
  73        3PZ        -0.00001   0.00000  -0.00015   0.00000   0.00000
  74        4XX         0.00003  -0.00003   0.00000   0.00000   0.00000
  75        4YY         0.00002   0.00000   0.00000   0.00000   0.00000
  76        4ZZ         0.00000  -0.00001   0.00000   0.00000   0.00000
  77        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  78        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          61        62        63        64        65
  61        4ZZ         0.00095
  62        4XY         0.00000   0.00143
  63        4XZ         0.00000   0.00000   0.00086
  64        4YZ         0.00000   0.00000   0.00000   0.00069
  65 5   F  1S          0.00000   0.00000   0.00000   0.00000   2.08664
  66        2S          0.00000   0.00000   0.00000   0.00000  -0.05317
  67        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  68        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  69        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  70        3S          0.00000   0.00000   0.00000   0.00000  -0.03979
  71        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  72        3PY         0.00001   0.00000   0.00000   0.00000   0.00000
  73        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  74        4XX         0.00000   0.00000   0.00000   0.00000  -0.00060
  75        4YY         0.00000   0.00000   0.00000   0.00000  -0.00047
  76        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.00045
  77        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  78        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          66        67        68        69        70
  66        2S          0.57307
  67        2PX         0.00000   0.70402
  68        2PY         0.00000   0.00000   0.83849
  69        2PZ         0.00000   0.00000   0.00000   0.84710
  70        3S          0.44412   0.00000   0.00000   0.00000   0.66257
  71        3PX         0.00000   0.23438   0.00000   0.00000   0.00000
  72        3PY         0.00000   0.00000   0.28854   0.00000   0.00000
  73        3PZ         0.00000   0.00000   0.00000   0.29772   0.00000
  74        4XX         0.00948   0.00000   0.00000   0.00000   0.00922
  75        4YY         0.00435   0.00000   0.00000   0.00000   0.00320
  76        4ZZ         0.00355   0.00000   0.00000   0.00000   0.00118
  77        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  78        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          71        72        73        74        75
  71        3PX         0.31874
  72        3PY         0.00000   0.39910
  73        3PZ         0.00000   0.00000   0.42034
  74        4XX         0.00000   0.00000   0.00000   0.00411
  75        4YY         0.00000   0.00000   0.00000   0.00019   0.00130
  76        4ZZ         0.00000   0.00000   0.00000   0.00026   0.00029
  77        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  78        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          76        77        78        79
  76        4ZZ         0.00110
  77        4XY         0.00000   0.00151
  78        4XZ         0.00000   0.00000   0.00149
  79        4YZ         0.00000   0.00000   0.00000   0.00021
     Gross orbital populations:
                           1
   1 1   S  1S          1.99869
   2        2S          1.99061
   3        2PX         1.98636
   4        2PY         1.98667
   5        2PZ         1.98944
   6        3S          1.59333
   7        3PX         0.65673
   8        3PY         0.65356
   9        3PZ         0.85951
  10        4S          0.40107
  11        4PX         0.02907
  12        4PY         0.08203
  13        4PZ         0.26199
  14        5XX         0.04256
  15        5YY         0.03542
  16        5ZZ         0.02349
  17        5XY         0.11247
  18        5XZ         0.04793
  19        5YZ         0.04506
  20 2   F  1S          1.99322
  21        2S          0.94824
  22        2PX         0.99464
  23        2PY         1.19901
  24        2PZ         1.11323
  25        3S          0.98324
  26        3PX         0.61355
  27        3PY         0.71006
  28        3PZ         0.75250
  29        4XX         0.03010
  30        4YY         0.00923
  31        4ZZ         0.00517
  32        4XY         0.00538
  33        4XZ         0.00366
  34        4YZ         0.00136
  35 3   F  1S          1.99323
  36        2S          0.96744
  37        2PX         1.21531
  38        2PY         0.94830
  39        2PZ         1.13615
  40        3S          0.92980
  41        3PX         0.72184
  42        3PY         0.54166
  43        3PZ         0.72714
  44        4XX         0.00985
  45        4YY         0.04445
  46        4ZZ         0.01127
  47        4XY         0.00396
  48        4XZ         0.00068
  49        4YZ         0.00539
  50 4   F  1S          1.99329
  51        2S          0.96206
  52        2PX         0.98849
  53        2PY         1.14655
  54        2PZ         1.13843
  55        3S          0.96852
  56        3PX         0.63468
  57        3PY         0.66852
  58        3PZ         0.74542
  59        4XX         0.02274
  60        4YY         0.01796
  61        4ZZ         0.00703
  62        4XY         0.00637
  63        4XZ         0.00205
  64        4YZ         0.00215
  65 5   F  1S          1.99322
  66        2S          0.97001
  67        2PX         0.97871
  68        2PY         1.14301
  69        2PZ         1.15179
  70        3S          0.93783
  71        3PX         0.58031
  72        3PY         0.72283
  73        3PZ         0.73290
  74        4XX         0.03822
  75        4YY         0.01272
  76        4ZZ         0.01048
  77        4XY         0.00428
  78        4XZ         0.00385
  79        4YZ         0.00054
          Condensed to atoms (all electrons):
               1          2          3          4          5
     1  S   14.514242   0.124137   0.081322   0.051745   0.024536
     2  F    0.124137   9.448272  -0.088679  -0.122186   0.001054
     3  F    0.081322  -0.088679   9.269451   0.002125  -0.007736
     4  F    0.051745  -0.122186   0.002125   9.373453  -0.000893
     5  F    0.024536   0.001054  -0.007736  -0.000893   9.263732
 Mulliken charges:
               1
     1  S    1.204018
     2  F   -0.362598
     3  F   -0.256483
     4  F   -0.304243
     5  F   -0.280694
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  S    1.204018
     2  F   -0.362598
     3  F   -0.256483
     4  F   -0.304243
     5  F   -0.280694
 Electronic spatial extent (au):  <R**2>=            398.7721
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.5632    Y=             -0.1844    Z=             -0.2576  Tot=              1.5950
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -34.2319   YY=            -33.0066   ZZ=            -29.6731
   XY=             -0.0186   XZ=              0.1897   YZ=              0.1183
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.9280   YY=             -0.7028   ZZ=              2.6307
   XY=             -0.0186   XZ=              0.1897   YZ=              0.1183
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.7417  YYY=              1.7870  ZZZ=             -2.9694  XYY=             -0.6936
  XXY=              0.6764  XXZ=              0.3231  XZZ=              0.3647  YZZ=              0.5128
  YYZ=              0.1536  XYZ=             -0.1832
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -189.7673 YYYY=           -145.1707 ZZZZ=            -25.7095 XXXY=             -2.2058
 XXXZ=             -0.1798 YYYX=              1.7518 YYYZ=              0.0564 ZZZX=              0.6531
 ZZZY=              0.3425 XXYY=            -56.5134 XXZZ=            -35.0742 YYZZ=            -27.8674
 XXYZ=             -0.3321 YYXZ=              0.2462 ZZXY=             -0.0427
 N-N= 2.943006302076D+02 E-N=-2.486107379958D+03  KE= 7.940275042556D+02
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         O               -89.172206        120.983074
   2         O               -24.771674         37.081178
   3         O               -24.755689         37.080047
   4         O               -24.707139         37.081127
   5         O               -24.663910         37.079255
   6         O                -8.196007         18.534004
   7         O                -6.160562         17.509272
   8         O                -6.160310         17.513368
   9         O                -6.152641         17.543178
  10         O                -1.320169          3.330550
  11         O                -1.258074          3.771733
  12         O                -1.229942          3.637453
  13         O                -1.132022          4.101966
  14         O                -0.786529          3.552962
  15         O                -0.611971          3.124984
  16         O                -0.602573          3.065916
  17         O                -0.559364          2.440093
  18         O                -0.527981          2.832445
  19         O                -0.484671          3.150509
  20         O                -0.474063          3.251016
  21         O                -0.466816          3.157767
  22         O                -0.454308          3.040326
  23         O                -0.403788          3.452874
  24         O                -0.379676          3.418846
  25         O                -0.312436          3.760642
  26         O                -0.309455          3.519167
  27         V                -0.176806          3.591048
  28         V                 0.025198          3.406983
  29         V                 0.084104          3.651807
  30         V                 0.209842          1.867502
  31         V                 0.291327          1.827351
  32         V                 0.313706          2.360820
  33         V                 0.319116          2.530292
  34         V                 0.570491          2.745998
  35         V                 0.592762          2.739452
  36         V                 0.683716          2.973872
  37         V                 0.762154          2.809908
  38         V                 0.855735          3.274149
  39         V                 1.071364          3.834446
  40         V                 1.089758          3.946244
  41         V                 1.122689          3.806233
  42         V                 1.163548          4.122923
  43         V                 1.175660          4.496028
  44         V                 1.182873          4.241566
  45         V                 1.201326          3.962161
  46         V                 1.240993          4.525584
  47         V                 1.247442          4.343614
  48         V                 1.288594          4.458235
  49         V                 1.305606          4.422516
  50         V                 1.411330          3.612824
  51         V                 1.447148          3.820240
  52         V                 1.551542          3.186234
  53         V                 1.619019          2.931859
  54         V                 1.666855          2.800211
  55         V                 1.689540          3.009880
  56         V                 1.714735          3.115622
  57         V                 1.751000          2.878836
  58         V                 1.767704          2.822063
  59         V                 1.787586          2.981683
  60         V                 1.821276          2.983415
  61         V                 1.840001          3.096291
  62         V                 1.873139          3.181361
  63         V                 1.907284          3.138685
  64         V                 1.918610          3.144878
  65         V                 1.931346          3.163284
  66         V                 2.004421          3.324279
  67         V                 2.039507          3.425178
  68         V                 2.091234          3.349132
  69         V                 2.381674          4.601310
  70         V                 2.423960          5.451451
  71         V                 2.535742          5.514106
  72         V                 2.601237          5.237298
  73         V                 2.903632          5.814742
  74         V                 2.981420          5.724585
  75         V                 3.840125         11.361859
  76         V                 3.923304         11.316917
  77         V                 4.152031         11.752299
  78         V                 4.252403         12.125969
  79         V                 4.441483         12.562304
 Total kinetic energy from orbitals= 7.940275042556D+02
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: sf4 optimisation                                                

 Storage needed:     19159 in NPA,     25245 in NBO ( 805306193 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    S    1  S      Cor( 1S)     2.00000     -87.02094
     2    S    1  S      Cor( 2S)     1.99995     -10.27445
     3    S    1  S      Val( 3S)     1.76403      -0.72486
     4    S    1  S      Ryd( 4S)     0.03134       0.29747
     5    S    1  S      Ryd( 5S)     0.00002       3.89752
     6    S    1  px     Cor( 2p)     1.99997      -6.15494
     7    S    1  px     Val( 3p)     0.55185      -0.17248
     8    S    1  px     Ryd( 4p)     0.00899       0.39543
     9    S    1  py     Cor( 2p)     1.99997      -6.15479
    10    S    1  py     Val( 3p)     0.57385      -0.19963
    11    S    1  py     Ryd( 4p)     0.01175       0.36090
    12    S    1  pz     Cor( 2p)     1.99993      -6.15187
    13    S    1  pz     Val( 3p)     1.07144      -0.33410
    14    S    1  pz     Ryd( 4p)     0.00388       0.29892
    15    S    1  dxy    Ryd( 3d)     0.02538       0.79473
    16    S    1  dxz    Ryd( 3d)     0.01577       0.66745
    17    S    1  dyz    Ryd( 3d)     0.01442       0.66472
    18    S    1  dx2y2  Ryd( 3d)     0.02465       0.82843
    19    S    1  dz2    Ryd( 3d)     0.02305       0.75412

    20    F    2  S      Cor( 1S)     1.99998     -24.47240
    21    F    2  S      Val( 2S)     1.94432      -1.26970
    22    F    2  S      Ryd( 3S)     0.00105       1.76184
    23    F    2  S      Ryd( 4S)     0.00003       3.90144
    24    F    2  px     Val( 2p)     1.72455      -0.40991
    25    F    2  px     Ryd( 3p)     0.00044       1.71460
    26    F    2  py     Val( 2p)     1.94266      -0.38894
    27    F    2  py     Ryd( 3p)     0.00037       1.58669
    28    F    2  pz     Val( 2p)     1.89263      -0.39122
    29    F    2  pz     Ryd( 3p)     0.00023       1.27689
    30    F    2  dxy    Ryd( 3d)     0.00170       2.12562
    31    F    2  dxz    Ryd( 3d)     0.00156       1.91077
    32    F    2  dyz    Ryd( 3d)     0.00033       1.87987
    33    F    2  dx2y2  Ryd( 3d)     0.00161       2.15435
    34    F    2  dz2    Ryd( 3d)     0.00054       2.07724

    35    F    3  S      Cor( 1S)     1.99997     -24.55317
    36    F    3  S      Val( 2S)     1.92473      -1.34679
    37    F    3  S      Ryd( 3S)     0.00128       1.73084
    38    F    3  S      Ryd( 4S)     0.00007       3.80596
    39    F    3  px     Val( 2p)     1.96577      -0.46409
    40    F    3  px     Ryd( 3p)     0.00021       1.38784
    41    F    3  py     Val( 2p)     1.65643      -0.50138
    42    F    3  py     Ryd( 3p)     0.00035       1.64152
    43    F    3  pz     Val( 2p)     1.89778      -0.46818
    44    F    3  pz     Ryd( 3p)     0.00027       1.23897
    45    F    3  dxy    Ryd( 3d)     0.00210       1.94321
    46    F    3  dxz    Ryd( 3d)     0.00013       1.79333
    47    F    3  dyz    Ryd( 3d)     0.00229       1.92048
    48    F    3  dx2y2  Ryd( 3d)     0.00224       2.19848
    49    F    3  dz2    Ryd( 3d)     0.00075       1.96489

    50    F    4  S      Cor( 1S)     1.99998     -24.52078
    51    F    4  S      Val( 2S)     1.94988      -1.29577
    52    F    4  S      Ryd( 3S)     0.00134       1.70159
    53    F    4  S      Ryd( 4S)     0.00003       3.76434
    54    F    4  px     Val( 2p)     1.70233      -0.42253
    55    F    4  px     Ryd( 3p)     0.00014       1.46894
    56    F    4  py     Val( 2p)     1.88120      -0.42691
    57    F    4  py     Ryd( 3p)     0.00041       1.63291
    58    F    4  pz     Val( 2p)     1.91244      -0.41843
    59    F    4  pz     Ryd( 3p)     0.00017       1.26016
    60    F    4  dxy    Ryd( 3d)     0.00164       2.15166
    61    F    4  dxz    Ryd( 3d)     0.00091       1.86728
    62    F    4  dyz    Ryd( 3d)     0.00073       1.88029
    63    F    4  dx2y2  Ryd( 3d)     0.00135       1.97703
    64    F    4  dz2    Ryd( 3d)     0.00055       1.98988

    65    F    5  S      Cor( 1S)     1.99998     -24.58434
    66    F    5  S      Val( 2S)     1.93625      -1.34434
    67    F    5  S      Ryd( 3S)     0.00138       1.66770
    68    F    5  S      Ryd( 4S)     0.00007       3.79229
    69    F    5  px     Val( 2p)     1.68589      -0.49582
    70    F    5  px     Ryd( 3p)     0.00029       1.56097
    71    F    5  py     Val( 2p)     1.91315      -0.47511
    72    F    5  py     Ryd( 3p)     0.00014       1.29280
    73    F    5  pz     Val( 2p)     1.91689      -0.47254
    74    F    5  pz     Ryd( 3p)     0.00013       1.22350
    75    F    5  dxy    Ryd( 3d)     0.00182       1.96028
    76    F    5  dxz    Ryd( 3d)     0.00163       1.87792
    77    F    5  dyz    Ryd( 3d)     0.00023       1.78585
    78    F    5  dx2y2  Ryd( 3d)     0.00178       2.03250
    79    F    5  dz2    Ryd( 3d)     0.00062       1.88553


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      S    1    1.87975      9.99982     3.96117    0.15926    14.12025
      F    2   -0.51200      1.99998     7.50417    0.00786     9.51200
      F    3   -0.45439      1.99997     7.44471    0.00971     9.45439
      F    4   -0.45311      1.99998     7.44585    0.00728     9.45311
      F    5   -0.46024      1.99998     7.45217    0.00809     9.46024
 =======================================================================
   * Total *    0.00000     17.99974    33.80808    0.19219    52.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      17.99974 ( 99.9985% of  18)
   Valence                   33.80808 ( 99.4355% of  34)
   Natural Minimal Basis     51.80781 ( 99.6304% of  52)
   Natural Rydberg Basis      0.19219 (  0.3696% of  52)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      S    1      [core]3S( 1.76)3p( 2.20)4S( 0.03)3d( 0.10)4p( 0.02)
      F    2      [core]2S( 1.94)2p( 5.56)3d( 0.01)
      F    3      [core]2S( 1.92)2p( 5.52)3d( 0.01)
      F    4      [core]2S( 1.95)2p( 5.50)3d( 0.01)
      F    5      [core]2S( 1.94)2p( 5.52)3d( 0.01)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90    51.00358   0.99642      9   6   0  11     3      6    0.07
   2(2)    1.90    51.03437   0.96563      9   5   0  12     4      5    0.07
   3(3)    1.90    51.00358   0.99642      9   6   0  11     3      6    0.07
   4(4)    1.90    51.03437   0.96563      9   5   0  12     4      5    0.07
   5(1)    1.80    51.16452   0.83548      9   4   0  13     0      4    0.07
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                     17.99974 ( 99.999% of  18)
   Valence Lewis            33.16478 ( 97.543% of  34)
  ==================       ============================
   Total Lewis              51.16452 ( 98.393% of  52)
  -----------------------------------------------------
   Valence non-Lewis         0.71267 (  1.371% of  52)
   Rydberg non-Lewis         0.12281 (  0.236% of  52)
  ==================       ============================
   Total non-Lewis           0.83548 (  1.607% of  52)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.92543) BD ( 1) S   1 - F   2  
                ( 16.49%)   0.4060* S   1 s(  6.29%)p10.00( 62.88%)d 4.90( 30.83%)
                                            0.0000  0.0000 -0.2265  0.1076 -0.0028
                                            0.0000 -0.6660  0.0509  0.0000 -0.3181
                                           -0.0097  0.0000  0.2850  0.0136 -0.3991
                                            0.0148  0.0052 -0.3831  0.0452
                ( 83.51%)   0.9139* F   2 s( 13.24%)p 6.54( 86.62%)d 0.01(  0.14%)
                                            0.0000 -0.3638 -0.0066  0.0027  0.8591
                                           -0.0025  0.3545  0.0001  0.0498  0.0005
                                           -0.0235 -0.0006 -0.0003 -0.0231  0.0172
     2. (1.92813) BD ( 1) S   1 - F   3  
                ( 18.87%)   0.4344* S   1 s(  6.74%)p10.26( 69.21%)d 3.57( 24.05%)
                                            0.0000  0.0000 -0.2535  0.0564  0.0011
                                            0.0000  0.2003 -0.0100  0.0000 -0.7005
                                            0.0910  0.0000  0.3911 -0.0045  0.3250
                                            0.0147  0.0997  0.3523  0.0238
                ( 81.13%)   0.9007* F   3 s( 16.00%)p 5.24( 83.83%)d 0.01(  0.17%)
                                            0.0000 -0.3999 -0.0046  0.0050  0.0074
                                            0.0020  0.9138 -0.0063  0.0562  0.0021
                                            0.0026  0.0001  0.0002  0.0360  0.0209
     3. (1.91838) BD ( 1) S   1 - F   4  
                ( 20.47%)   0.4525* S   1 s(  4.23%)p17.33( 73.35%)d 5.30( 22.42%)
                                            0.0000  0.0000 -0.2042  0.0248  0.0001
                                            0.0000 -0.3560  0.0436  0.0000  0.5749
                                           -0.0101  0.0000  0.5235  0.0140  0.3543
                                            0.0826 -0.0455  0.2994  0.0075
                ( 79.53%)   0.8918* F   4 s(  8.41%)p10.88( 91.46%)d 0.02(  0.13%)
                                            0.0000 -0.2899 -0.0057  0.0033  0.8167
                                           -0.0002 -0.4718  0.0010  0.1580  0.0013
                                            0.0294 -0.0034  0.0029 -0.0098  0.0185
     4. (1.92638) BD ( 1) S   1 - F   5  
                ( 18.50%)   0.4301* S   1 s(  5.42%)p12.91( 70.00%)d 4.54( 24.58%)
                                            0.0000  0.0000  0.2027 -0.1145  0.0015
                                            0.0000 -0.6037  0.0713  0.0000 -0.2130
                                            0.0493  0.0000 -0.5312 -0.0206  0.3321
                                            0.1235  0.0465  0.3409 -0.0435
                ( 81.50%)   0.9028* F   5 s( 12.51%)p 6.98( 87.34%)d 0.01(  0.14%)
                                            0.0000  0.3536  0.0095 -0.0042  0.8822
                                           -0.0029  0.2548 -0.0008 -0.1739 -0.0022
                                            0.0187 -0.0062 -0.0019  0.0257 -0.0197
     5. (2.00000) CR ( 1) S   1           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     6. (1.99995) CR ( 2) S   1           s(100.00%)
                                            0.0000  1.0000 -0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     7. (1.99997) CR ( 3) S   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     8. (1.99997) CR ( 4) S   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     9. (1.99993) CR ( 5) S   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    10. (1.99998) CR ( 1) F   2           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
    11. (1.99997) CR ( 1) F   3           s(100.00%)
                                            1.0000  0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
    12. (1.99998) CR ( 1) F   4           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
    13. (1.99998) CR ( 1) F   5           s(100.00%)
                                            1.0000  0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
    14. (1.99697) LP ( 1) S   1           s( 79.89%)p 0.25( 19.87%)d 0.00(  0.24%)
                                            0.0000  0.0001  0.8936  0.0209 -0.0002
                                            0.0000 -0.0570 -0.0016  0.0000 -0.1028
                                           -0.0007  0.0000  0.4287  0.0331  0.0000
                                           -0.0035  0.0065 -0.0126  0.0467
    15. (1.99730) LP ( 1) F   2           s( 82.52%)p 0.21( 17.48%)d 0.00(  0.00%)
                                            0.0000  0.9084 -0.0031  0.0009  0.3313
                                           -0.0050  0.1571 -0.0018 -0.2007 -0.0008
                                           -0.0018  0.0053  0.0022 -0.0011  0.0011
    16. (1.98908) LP ( 2) F   2           s(  0.07%)p99.99( 99.86%)d 1.00(  0.07%)
                                            0.0000  0.0261  0.0006  0.0003  0.3884
                                           -0.0017 -0.9199  0.0029  0.0388  0.0004
                                            0.0188  0.0000 -0.0030 -0.0178  0.0005
    17. (1.89062) LP ( 3) F   2           s(  4.17%)p22.98( 95.75%)d 0.02(  0.09%)
                                            0.0000  0.2041  0.0008 -0.0005  0.0088
                                            0.0004  0.0508  0.0001  0.9771  0.0055
                                           -0.0011 -0.0274 -0.0111  0.0004  0.0021
    18. (1.99675) LP ( 1) F   3           s( 76.91%)p 0.30( 23.08%)d 0.00(  0.01%)
                                           -0.0001  0.8770 -0.0034  0.0019 -0.0155
                                            0.0008  0.4000 -0.0050 -0.2655 -0.0004
                                           -0.0005 -0.0003  0.0086  0.0040  0.0024
    19. (1.96788) LP ( 2) F   3           s(  0.03%)p99.99( 99.87%)d 3.96(  0.10%)
                                            0.0000  0.0158  0.0039 -0.0001  0.9993
                                            0.0003 -0.0006  0.0004 -0.0071 -0.0001
                                           -0.0321  0.0045  0.0003  0.0012 -0.0003
    20. (1.89377) LP ( 3) F   3           s(  7.06%)p13.16( 92.83%)d 0.02(  0.11%)
                                            0.0000  0.2656  0.0028 -0.0004  0.0026
                                            0.0005  0.0569  0.0014  0.9618  0.0056
                                           -0.0006  0.0024 -0.0327  0.0011  0.0043
    21. (1.99723) LP ( 1) F   4           s( 78.41%)p 0.28( 21.58%)d 0.00(  0.01%)
                                            0.0000  0.8855 -0.0043  0.0010  0.2407
                                           -0.0030 -0.2347  0.0033 -0.3206 -0.0004
                                            0.0010  0.0067 -0.0053  0.0001  0.0004
    22. (1.97267) LP ( 2) F   4           s(  0.12%)p99.99( 99.82%)d 0.57(  0.07%)
                                            0.0000  0.0337  0.0060  0.0001  0.5232
                                           -0.0029  0.8412 -0.0010 -0.1299 -0.0001
                                           -0.0100  0.0040  0.0003 -0.0235 -0.0017
    23. (1.91294) LP ( 3) F   4           s( 13.06%)p 6.65( 86.87%)d 0.01(  0.07%)
                                            0.0000  0.3614  0.0048 -0.0005  0.0172
                                           -0.0001  0.1175  0.0012  0.9244  0.0033
                                           -0.0043 -0.0194  0.0173 -0.0027  0.0004
    24. (1.99642) LP ( 1) F   5           s( 73.03%)p 0.37( 26.96%)d 0.00(  0.01%)
                                            0.0000  0.8545 -0.0053  0.0016 -0.3744
                                            0.0047 -0.1204  0.0014 -0.3390  0.0003
                                           -0.0024 -0.0093 -0.0030 -0.0030  0.0016
    25. (1.94073) LP ( 2) F   5           s(  2.44%)p40.03( 97.48%)d 0.04(  0.09%)
                                            0.0000  0.1561  0.0008  0.0000  0.2659
                                            0.0003 -0.8603 -0.0006  0.4050  0.0010
                                           -0.0216  0.0119  0.0012  0.0164  0.0006
    26. (1.91411) LP ( 3) F   5           s( 12.03%)p 7.31( 87.89%)d 0.01(  0.08%)
                                            0.0000  0.3468  0.0034 -0.0007 -0.0976
                                           -0.0007  0.4237  0.0010  0.8306  0.0023
                                            0.0127  0.0230  0.0096 -0.0062  0.0001
    27. (0.04664) RY*( 1) S   1           s( 47.82%)p 0.08(  3.78%)d 1.01( 48.39%)
                                            0.0000  0.0000  0.0249  0.6911 -0.0010
                                            0.0000 -0.0194 -0.0507  0.0000  0.0230
                                           -0.0290  0.0000 -0.1454 -0.1111  0.1785
                                           -0.1573 -0.1054 -0.0416  0.6438
    28. (0.02561) RY*( 2) S   1           s(  0.67%)p54.98( 36.88%)d93.08( 62.45%)
                                            0.0000  0.0000  0.0126  0.0809  0.0029
                                            0.0000 -0.0486 -0.2186  0.0000  0.1084
                                            0.5528  0.0000 -0.0068 -0.0368 -0.5119
                                           -0.1976  0.2631  0.4984  0.0760
    29. (0.01674) RY*( 3) S   1           s(  2.02%)p 8.86( 17.92%)d39.61( 80.06%)
                                            0.0000  0.0000  0.0106  0.1418  0.0000
                                            0.0000  0.1326  0.3595  0.0000  0.0347
                                            0.1760  0.0000 -0.0129  0.0064 -0.1661
                                            0.8575  0.1050  0.0346  0.1595
    30. (0.01431) RY*( 4) S   1           s(  0.20%)p18.08(  3.62%)d99.99( 96.18%)
                                            0.0000  0.0000  0.0051  0.0444  0.0018
                                            0.0000 -0.0058  0.0433  0.0000  0.0900
                                            0.1259  0.0000 -0.0036 -0.1018  0.2827
                                           -0.0833  0.8666 -0.3497 -0.0400
    31. (0.00541) RY*( 5) S   1           s(  1.04%)p76.34( 79.14%)d19.12( 19.82%)
                                            0.0000  0.0000  0.0007  0.1017  0.0057
                                            0.0000 -0.0346 -0.7458  0.0000 -0.0068
                                           -0.4803  0.0000 -0.0037 -0.0566 -0.1006
                                            0.3587  0.2087  0.1184 -0.0436
    32. (0.00396) RY*( 6) S   1           s(  0.04%)p99.99( 64.70%)d99.99( 35.26%)
                                            0.0000  0.0000  0.0001  0.0173 -0.0095
                                            0.0000  0.0183  0.4900  0.0000  0.0046
                                           -0.6358  0.0000  0.0023 -0.0489 -0.2955
                                           -0.2038  0.2888  0.3645  0.0867
    33. (0.00129) RY*( 7) S   1           s( 36.06%)p 0.39( 13.95%)d 1.39( 49.98%)
                                            0.0000  0.0000  0.0472  0.5870  0.1174
                                            0.0000  0.0054  0.1116  0.0000  0.0022
                                            0.0219  0.0000 -0.0192 -0.3552 -0.0123
                                           -0.0099 -0.0941  0.0409 -0.6993
    34. (0.00003) RY*( 8) S   1           s( 15.49%)p 5.10( 79.02%)d 0.35(  5.49%)
    35. (0.00000) RY*( 9) S   1           s( 94.08%)p 0.06(  5.68%)d 0.00(  0.25%)
    36. (0.00136) RY*( 1) F   2           s( 65.11%)p 0.40( 26.15%)d 0.13(  8.75%)
                                            0.0000  0.0004  0.8053  0.0509 -0.0023
                                           -0.4388 -0.0019 -0.2276  0.0017  0.1308
                                           -0.2170  0.0897  0.0239 -0.1494 -0.0971
    37. (0.00032) RY*( 2) F   2           s(  0.36%)p99.99( 94.16%)d15.16(  5.48%)
                                            0.0000 -0.0019 -0.0063  0.0598  0.0056
                                            0.2823 -0.0001 -0.9122 -0.0029 -0.1722
                                            0.1405 -0.1653  0.0238  0.0816  0.0232
    38. (0.00022) RY*( 3) F   2           s(  2.18%)p26.34( 57.31%)d18.62( 40.52%)
                                            0.0000 -0.0073 -0.0783  0.1248  0.0134
                                           -0.5922  0.0024  0.0388 -0.0072 -0.4698
                                            0.2021 -0.3444 -0.1953  0.4384 -0.1239
    39. (0.00013) RY*( 4) F   2           s(  2.68%)p23.46( 62.82%)d12.88( 34.50%)
                                            0.0000 -0.0073 -0.1053  0.1251  0.0152
                                           -0.1920  0.0091 -0.1035 -0.0003  0.7618
                                            0.4567  0.0419  0.0800  0.3293 -0.1408
    40. (0.00007) RY*( 5) F   2           s( 12.86%)p 0.78( 10.01%)d 6.00( 77.14%)
    41. (0.00007) RY*( 6) F   2           s(  0.30%)p10.99(  3.35%)d99.99( 96.35%)
    42. (0.00007) RY*( 7) F   2           s( 25.91%)p 0.89( 22.99%)d 1.97( 51.09%)
    43. (0.00004) RY*( 8) F   2           s(  2.04%)p 4.56(  9.30%)d43.47( 88.66%)
    44. (0.00000) RY*( 9) F   2           s( 88.53%)p 0.11(  9.52%)d 0.02(  1.94%)
    45. (0.00000) RY*(10) F   2           s(  0.04%)p99.99(  4.68%)d99.99( 95.28%)
    46. (0.00158) RY*( 1) F   3           s( 71.33%)p 0.25( 18.13%)d 0.15( 10.54%)
                                            0.0000  0.0026  0.8428  0.0549 -0.0031
                                            0.1713 -0.0079 -0.3506  0.0026  0.1701
                                            0.0166  0.0124  0.1777  0.2674 -0.0431
    47. (0.00021) RY*( 2) F   3           s(  0.53%)p99.99( 76.61%)d43.27( 22.86%)
                                            0.0000  0.0006  0.0690 -0.0228  0.0020
                                            0.6010 -0.0024 -0.0503 -0.0072 -0.6343
                                            0.0295 -0.3191 -0.3081 -0.0144  0.1754
    48. (0.00018) RY*( 3) F   3           s(  8.01%)p10.32( 82.60%)d 1.17(  9.39%)
                                            0.0000 -0.0025 -0.1626  0.2316 -0.0048
                                            0.6589  0.0028  0.0649 -0.0034  0.6225
                                           -0.1776 -0.0126 -0.0103 -0.2376  0.0755
    49. (0.00016) RY*( 4) F   3           s(  4.51%)p 5.02( 22.65%)d16.13( 72.84%)
                                            0.0000 -0.0078  0.1304  0.1675  0.0090
                                           -0.1698  0.0208 -0.4437 -0.0079 -0.0129
                                            0.2779  0.1606 -0.2838 -0.7353  0.0645
    50. (0.00009) RY*( 5) F   3           s(  4.48%)p 2.23( 10.00%)d19.11( 85.53%)
    51. (0.00010) RY*( 6) F   3           s( 10.38%)p 1.46( 15.17%)d 7.18( 74.45%)
    52. (0.00001) RY*( 7) F   3           s(  2.05%)p 9.45( 19.34%)d38.43( 78.62%)
    53. (0.00002) RY*( 8) F   3           s( 13.71%)p 3.30( 45.19%)d 3.00( 41.10%)
    54. (0.00002) RY*( 9) F   3           s(  0.46%)p 8.70(  4.02%)d99.99( 95.52%)
    55. (0.00000) RY*(10) F   3           s( 84.55%)p 0.08(  6.69%)d 0.10(  8.76%)
    56. (0.00154) RY*( 1) F   4           s( 69.47%)p 0.35( 24.23%)d 0.09(  6.30%)
                                            0.0000  0.0003  0.8322  0.0459 -0.0045
                                           -0.2092 -0.0039  0.4174 -0.0009  0.1557
                                            0.2026  0.1105 -0.0542 -0.0816 -0.0123
    57. (0.00023) RY*( 2) F   4           s(  2.12%)p25.85( 54.77%)d20.35( 43.12%)
                                            0.0000  0.0046  0.1347 -0.0549 -0.0150
                                           -0.0702 -0.0062 -0.6830  0.0048  0.2756
                                            0.1909  0.3098 -0.0321 -0.5404  0.0749
    58. (0.00013) RY*( 3) F   4           s(  3.19%)p18.72( 59.74%)d11.62( 37.07%)
                                            0.0000  0.0026  0.1652 -0.0679 -0.0035
                                            0.0648 -0.0012 -0.1254  0.0090 -0.7598
                                            0.0882 -0.1208 -0.5580 -0.1891  0.0346
    59. (0.00008) RY*( 4) F   4           s(  6.98%)p 3.10( 21.65%)d10.22( 71.37%)
    60. (0.00008) RY*( 5) F   4           s(  7.87%)p 2.56( 20.11%)d 9.16( 72.03%)
    61. (0.00005) RY*( 6) F   4           s(  6.40%)p 8.02( 51.31%)d 6.61( 42.29%)
    62. (0.00002) RY*( 7) F   4           s( 14.79%)p 1.78( 26.27%)d 3.99( 58.95%)
    63. (0.00000) RY*( 8) F   4           s( 83.92%)p 0.06(  5.03%)d 0.13( 11.05%)
    64. (0.00001) RY*( 9) F   4           s(  0.74%)p18.32( 13.58%)d99.99( 85.68%)
    65. (0.00001) RY*(10) F   4           s(  4.53%)p 5.21( 23.60%)d15.88( 71.88%)
    66. (0.00151) RY*( 1) F   5           s( 72.09%)p 0.23( 16.81%)d 0.15( 11.10%)
                                            0.0000  0.0008  0.8460  0.0720  0.0012
                                            0.3524 -0.0024  0.1932  0.0035  0.0807
                                           -0.0803 -0.2074 -0.0680 -0.2380  0.0169
    67. (0.00020) RY*( 2) F   5           s(  8.05%)p 6.65( 53.53%)d 4.78( 38.43%)
                                            0.0000 -0.0042  0.0787  0.2725 -0.0149
                                            0.4119  0.0108 -0.5545 -0.0005  0.2403
                                           -0.1469  0.0394  0.0735  0.5928 -0.0654
    68. (0.00012) RY*( 3) F   5           s(  8.09%)p 6.74( 54.53%)d 4.62( 37.38%)
                                            0.0000 -0.0001  0.2843 -0.0087 -0.0064
                                           -0.0056  0.0002 -0.0809 -0.0162 -0.7338
                                            0.0264  0.5585  0.1467  0.1565  0.1231
    69. (0.00008) RY*( 4) F   5           s(  9.13%)p 3.27( 29.89%)d 6.67( 60.97%)
    70. (0.00005) RY*( 5) F   5           s( 12.93%)p 1.14( 14.72%)d 5.60( 72.36%)
    71. (0.00001) RY*( 6) F   5           s(  7.91%)p 6.07( 48.00%)d 5.57( 44.09%)
    72. (0.00001) RY*( 7) F   5           s(  0.15%)p 0.63(  0.09%)d99.99( 99.76%)
    73. (0.00002) RY*( 8) F   5           s( 52.16%)p 0.84( 43.92%)d 0.08(  3.92%)
    74. (0.00001) RY*( 9) F   5           s(  7.46%)p 3.17( 23.63%)d 9.24( 68.92%)
    75. (0.00000) RY*(10) F   5           s( 22.03%)p 0.69( 15.22%)d 2.85( 62.75%)
    76. (0.15013) BD*( 1) S   1 - F   2  
                ( 83.51%)   0.9139* S   1 s(  6.29%)p10.00( 62.88%)d 4.90( 30.83%)
                                            0.0000  0.0000 -0.2265  0.1076 -0.0028
                                            0.0000 -0.6660  0.0509  0.0000 -0.3181
                                           -0.0097  0.0000  0.2850  0.0136 -0.3991
                                            0.0148  0.0052 -0.3831  0.0452
                ( 16.49%)  -0.4060* F   2 s( 13.24%)p 6.54( 86.62%)d 0.01(  0.14%)
                                            0.0000 -0.3638 -0.0066  0.0027  0.8591
                                           -0.0025  0.3545  0.0001  0.0498  0.0005
                                           -0.0235 -0.0006 -0.0003 -0.0231  0.0172
    77. (0.15539) BD*( 1) S   1 - F   3  
                ( 81.13%)   0.9007* S   1 s(  6.74%)p10.26( 69.21%)d 3.57( 24.05%)
                                            0.0000  0.0000 -0.2535  0.0564  0.0011
                                            0.0000  0.2003 -0.0100  0.0000 -0.7005
                                            0.0910  0.0000  0.3911 -0.0045  0.3250
                                            0.0147  0.0997  0.3523  0.0238
                ( 18.87%)  -0.4344* F   3 s( 16.00%)p 5.24( 83.83%)d 0.01(  0.17%)
                                            0.0000 -0.3999 -0.0046  0.0050  0.0074
                                            0.0020  0.9138 -0.0063  0.0562  0.0021
                                            0.0026  0.0001  0.0002  0.0360  0.0209
    78. (0.20766) BD*( 1) S   1 - F   4  
                ( 79.53%)   0.8918* S   1 s(  4.23%)p17.33( 73.35%)d 5.30( 22.42%)
                                            0.0000  0.0000 -0.2042  0.0248  0.0001
                                            0.0000 -0.3560  0.0436  0.0000  0.5749
                                           -0.0101  0.0000  0.5235  0.0140  0.3543
                                            0.0826 -0.0455  0.2994  0.0075
                ( 20.47%)  -0.4525* F   4 s(  8.41%)p10.88( 91.46%)d 0.02(  0.13%)
                                            0.0000 -0.2899 -0.0057  0.0033  0.8167
                                           -0.0002 -0.4718  0.0010  0.1580  0.0013
                                            0.0294 -0.0034  0.0029 -0.0098  0.0185
    79. (0.19949) BD*( 1) S   1 - F   5  
                ( 81.50%)   0.9028* S   1 s(  5.42%)p12.91( 70.00%)d 4.54( 24.58%)
                                            0.0000  0.0000  0.2027 -0.1145  0.0015
                                            0.0000 -0.6037  0.0713  0.0000 -0.2130
                                            0.0493  0.0000 -0.5312 -0.0206  0.3321
                                            0.1235  0.0465  0.3409 -0.0435
                ( 18.50%)  -0.4301* F   5 s( 12.51%)p 6.98( 87.34%)d 0.01(  0.14%)
                                            0.0000  0.3536  0.0095 -0.0042  0.8822
                                           -0.0029  0.2548 -0.0008 -0.1739 -0.0022
                                            0.0187 -0.0062 -0.0019  0.0257 -0.0197


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) S   1 - F   2    97.3   23.3   113.2   28.1  16.5     93.1  202.5  10.4
     2. BD (   1) S   1 - F   3   100.4   97.8   121.2  107.3  22.6     93.7  269.4  16.3
     3. BD (   1) S   1 - F   4    99.9  315.6   129.8  298.9  33.4     99.6  150.0  24.2
     4. BD (   1) S   1 - F   5    99.9  198.9   134.7  197.1  34.9    100.9   16.1  20.9
    16. LP (   2) F   2             --     --     87.7  292.9   --       --     --    --
    17. LP (   3) F   2             --     --      3.0   79.7   --       --     --    --
    19. LP (   2) F   3             --     --     90.4    0.0   --       --     --    --
    20. LP (   3) F   3             --     --      3.5   86.9   --       --     --    --
    22. LP (   2) F   4             --     --     97.5   58.2   --       --     --    --
    23. LP (   3) F   4             --     --      7.4   81.8   --       --     --    --
    24. LP (   1) F   5             --     --    131.1  197.9   --       --     --    --
    25. LP (   2) F   5             --     --     65.7  287.2   --       --     --    --
    26. LP (   3) F   5             --     --     27.6  103.0   --       --     --    --
    76. BD*(   1) S   1 - F   2    97.3   23.3   113.2   28.1  16.5     93.1  202.5  10.4
    77. BD*(   1) S   1 - F   3   100.4   97.8   121.2  107.3  22.6     93.7  269.4  16.3
    78. BD*(   1) S   1 - F   4    99.9  315.6   129.8  298.9  33.4     99.6  150.0  24.2
    79. BD*(   1) S   1 - F   5    99.9  198.9   134.7  197.1  34.9    100.9   16.1  20.9


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) S   1 - F   2        / 27. RY*(   1) S   1                    0.82    1.05    0.026
   1. BD (   1) S   1 - F   2        / 76. BD*(   1) S   1 - F   2            0.61    0.93    0.022
   1. BD (   1) S   1 - F   2        / 77. BD*(   1) S   1 - F   3           27.43    0.90    0.143
   1. BD (   1) S   1 - F   2        / 78. BD*(   1) S   1 - F   4           24.51    0.78    0.128
   1. BD (   1) S   1 - F   2        / 79. BD*(   1) S   1 - F   5           26.20    0.85    0.137
   2. BD (   1) S   1 - F   3        / 76. BD*(   1) S   1 - F   2           37.74    1.07    0.183
   2. BD (   1) S   1 - F   3        / 77. BD*(   1) S   1 - F   3            1.64    1.04    0.038
   2. BD (   1) S   1 - F   3        / 78. BD*(   1) S   1 - F   4           16.78    0.92    0.115
   2. BD (   1) S   1 - F   3        / 79. BD*(   1) S   1 - F   5           23.27    0.99    0.140
   3. BD (   1) S   1 - F   4        / 76. BD*(   1) S   1 - F   2           39.15    0.88    0.169
   3. BD (   1) S   1 - F   4        / 77. BD*(   1) S   1 - F   3           18.62    0.85    0.114
   3. BD (   1) S   1 - F   4        / 78. BD*(   1) S   1 - F   4            2.50    0.73    0.039
   3. BD (   1) S   1 - F   4        / 79. BD*(   1) S   1 - F   5           24.67    0.80    0.130
   4. BD (   1) S   1 - F   5        / 76. BD*(   1) S   1 - F   2           27.43    0.99    0.150
   4. BD (   1) S   1 - F   5        / 77. BD*(   1) S   1 - F   3           27.77    0.96    0.149
   4. BD (   1) S   1 - F   5        / 78. BD*(   1) S   1 - F   4           22.55    0.85    0.128
   4. BD (   1) S   1 - F   5        / 79. BD*(   1) S   1 - F   5            3.42    0.92    0.052
  10. CR (   1) F   2                / 79. BD*(   1) S   1 - F   5            1.28   24.64    0.167
  11. CR (   1) F   3                / 76. BD*(   1) S   1 - F   2            1.02   24.80    0.147
  11. CR (   1) F   3                / 78. BD*(   1) S   1 - F   4            1.31   24.65    0.170
  12. CR (   1) F   4                / 76. BD*(   1) S   1 - F   2            0.66   24.76    0.119
  12. CR (   1) F   4                / 77. BD*(   1) S   1 - F   3            1.07   24.73    0.152
  13. CR (   1) F   5                / 76. BD*(   1) S   1 - F   2            2.21   24.83    0.217
  14. LP (   1) S   1                / 27. RY*(   1) S   1                    1.09    1.02    0.030
  14. LP (   1) S   1                / 36. RY*(   1) F   2                    0.51    2.69    0.033
  14. LP (   1) S   1                / 46. RY*(   1) F   3                    0.59    2.48    0.034
  14. LP (   1) S   1                / 56. RY*(   1) F   4                    0.70    2.57    0.038
  14. LP (   1) S   1                / 66. RY*(   1) F   5                    1.04    2.38    0.044
  14. LP (   1) S   1                / 76. BD*(   1) S   1 - F   2            0.54    0.89    0.020
  15. LP (   1) F   2                / 31. RY*(   5) S   1                    1.32    1.58    0.041
  15. LP (   1) F   2                / 77. BD*(   1) S   1 - F   3            1.10    1.31    0.035
  15. LP (   1) F   2                / 78. BD*(   1) S   1 - F   4            1.03    1.20    0.033
  15. LP (   1) F   2                / 79. BD*(   1) S   1 - F   5            4.18    1.27    0.068
  16. LP (   2) F   2                / 30. RY*(   4) S   1                    0.57    1.01    0.021
  16. LP (   2) F   2                / 32. RY*(   6) S   1                    0.87    0.94    0.026
  16. LP (   2) F   2                / 77. BD*(   1) S   1 - F   3            1.30    0.60    0.026
  16. LP (   2) F   2                / 78. BD*(   1) S   1 - F   4            1.04    0.48    0.021
  17. LP (   3) F   2                / 27. RY*(   1) S   1                    2.19    0.80    0.038
  17. LP (   3) F   2                / 29. RY*(   3) S   1                    2.80    0.99    0.048
  17. LP (   3) F   2                / 76. BD*(   1) S   1 - F   2            1.92    0.67    0.032
  17. LP (   3) F   2                / 78. BD*(   1) S   1 - F   4            1.60    0.52    0.027
  17. LP (   3) F   2                / 79. BD*(   1) S   1 - F   5            7.57    0.59    0.061
  18. LP (   1) F   3                / 28. RY*(   2) S   1                    0.63    1.65    0.029
  18. LP (   1) F   3                / 32. RY*(   6) S   1                    1.06    1.68    0.038
  18. LP (   1) F   3                / 76. BD*(   1) S   1 - F   2            2.62    1.37    0.055
  18. LP (   1) F   3                / 78. BD*(   1) S   1 - F   4            3.31    1.22    0.060
  19. LP (   2) F   3                / 28. RY*(   2) S   1                    3.66    0.99    0.054
  19. LP (   2) F   3                / 76. BD*(   1) S   1 - F   2            4.99    0.71    0.055
  19. LP (   2) F   3                / 79. BD*(   1) S   1 - F   5            2.84    0.63    0.039
  20. LP (   3) F   3                / 27. RY*(   1) S   1                    2.55    0.90    0.043
  20. LP (   3) F   3                / 30. RY*(   4) S   1                    4.71    1.16    0.068
  20. LP (   3) F   3                / 77. BD*(   1) S   1 - F   3            2.10    0.74    0.036
  20. LP (   3) F   3                / 78. BD*(   1) S   1 - F   4           11.21    0.63    0.077
  20. LP (   3) F   3                / 79. BD*(   1) S   1 - F   5            3.39    0.70    0.044
  21. LP (   1) F   4                / 32. RY*(   6) S   1                    1.19    1.65    0.040
  21. LP (   1) F   4                / 76. BD*(   1) S   1 - F   2            1.87    1.34    0.046
  21. LP (   1) F   4                / 77. BD*(   1) S   1 - F   3            2.94    1.31    0.058
  22. LP (   2) F   4                / 28. RY*(   2) S   1                    2.66    0.94    0.045
  22. LP (   2) F   4                / 76. BD*(   1) S   1 - F   2            3.48    0.66    0.044
  22. LP (   2) F   4                / 79. BD*(   1) S   1 - F   5            1.27    0.58    0.025
  23. LP (   3) F   4                / 27. RY*(   1) S   1                    3.83    0.90    0.053
  23. LP (   3) F   4                / 29. RY*(   3) S   1                    0.83    1.09    0.027
  23. LP (   3) F   4                / 30. RY*(   4) S   1                    2.32    1.16    0.047
  23. LP (   3) F   4                / 76. BD*(   1) S   1 - F   2            0.86    0.78    0.024
  23. LP (   3) F   4                / 77. BD*(   1) S   1 - F   3            8.11    0.75    0.071
  23. LP (   3) F   4                / 78. BD*(   1) S   1 - F   4            2.75    0.63    0.038
  23. LP (   3) F   4                / 79. BD*(   1) S   1 - F   5            5.05    0.70    0.055
  24. LP (   1) F   5                / 31. RY*(   5) S   1                    1.74    1.57    0.047
  24. LP (   1) F   5                / 76. BD*(   1) S   1 - F   2            5.46    1.34    0.079
  25. LP (   2) F   5                / 28. RY*(   2) S   1                    2.25    1.02    0.043
  25. LP (   2) F   5                / 29. RY*(   3) S   1                    1.57    1.05    0.037
  25. LP (   2) F   5                / 76. BD*(   1) S   1 - F   2            2.16    0.74    0.036
  25. LP (   2) F   5                / 77. BD*(   1) S   1 - F   3            6.94    0.71    0.064
  25. LP (   2) F   5                / 78. BD*(   1) S   1 - F   4            1.51    0.59    0.028
  26. LP (   3) F   5                / 27. RY*(   1) S   1                    1.38    0.95    0.033
  26. LP (   3) F   5                / 28. RY*(   2) S   1                    0.82    1.10    0.027
  26. LP (   3) F   5                / 29. RY*(   3) S   1                    2.96    1.14    0.053
  26. LP (   3) F   5                / 30. RY*(   4) S   1                    0.63    1.21    0.025
  26. LP (   3) F   5                / 76. BD*(   1) S   1 - F   2            8.35    0.82    0.075
  26. LP (   3) F   5                / 78. BD*(   1) S   1 - F   4            7.52    0.67    0.066
  26. LP (   3) F   5                / 79. BD*(   1) S   1 - F   5            2.76    0.74    0.042
  76. BD*(   1) S   1 - F   2        / 29. RY*(   3) S   1                    3.03    0.32    0.096
  76. BD*(   1) S   1 - F   2        / 31. RY*(   5) S   1                    0.55    0.23    0.036
  76. BD*(   1) S   1 - F   2        / 33. RY*(   7) S   1                    0.98    0.45    0.068
  77. BD*(   1) S   1 - F   3        / 27. RY*(   1) S   1                    6.18    0.16    0.088
  77. BD*(   1) S   1 - F   3        / 28. RY*(   2) S   1                    5.51    0.31    0.123
  77. BD*(   1) S   1 - F   3        / 32. RY*(   6) S   1                    0.90    0.34    0.056
  77. BD*(   1) S   1 - F   3        / 76. BD*(   1) S   1 - F   2          279.85    0.03    0.213
  78. BD*(   1) S   1 - F   4        / 27. RY*(   1) S   1                    5.96    0.27    0.101
  78. BD*(   1) S   1 - F   4        / 28. RY*(   2) S   1                    3.72    0.43    0.105
  78. BD*(   1) S   1 - F   4        / 76. BD*(   1) S   1 - F   2           61.27    0.15    0.201
  78. BD*(   1) S   1 - F   4        / 77. BD*(   1) S   1 - F   3           17.98    0.12    0.096
  78. BD*(   1) S   1 - F   4        / 79. BD*(   1) S   1 - F   5          256.25    0.07    0.264
  79. BD*(   1) S   1 - F   5        / 27. RY*(   1) S   1                    3.45    0.20    0.068
  79. BD*(   1) S   1 - F   5        / 29. RY*(   3) S   1                    0.72    0.39    0.046
  79. BD*(   1) S   1 - F   5        / 76. BD*(   1) S   1 - F   2           49.35    0.08    0.132
  79. BD*(   1) S   1 - F   5        / 77. BD*(   1) S   1 - F   3          280.77    0.05    0.243


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (F4S)
     1. BD (   1) S   1 - F   2          1.92543    -0.68400  77(g),79(g),78(g),27(g)
                                                    76(g)
     2. BD (   1) S   1 - F   3          1.92813    -0.83012  76(g),79(g),78(g),77(g)
     3. BD (   1) S   1 - F   4          1.91838    -0.63866  76(g),79(g),77(g),78(g)
     4. BD (   1) S   1 - F   5          1.92638    -0.75144  77(g),76(g),78(g),79(g)
     5. CR (   1) S   1                  2.00000   -87.02094   
     6. CR (   2) S   1                  1.99995   -10.27438   
     7. CR (   3) S   1                  1.99997    -6.15494   
     8. CR (   4) S   1                  1.99997    -6.15479   
     9. CR (   5) S   1                  1.99993    -6.15187   
    10. CR (   1) F   2                  1.99998   -24.47256  79(v)
    11. CR (   1) F   3                  1.99997   -24.55340  78(v),76(v),28(v)
    12. CR (   1) F   4                  1.99998   -24.52093  77(v),76(v)
    13. CR (   1) F   5                  1.99998   -24.58459  76(v)
    14. LP (   1) S   1                  1.99697    -0.65063  27(g),66(v),56(v),76(g)
                                                    46(v),36(v)
    15. LP (   1) F   2                  1.99730    -1.10164  79(v),31(v),77(v),78(v)
    16. LP (   2) F   2                  1.98908    -0.38639  77(v),78(v),32(v),30(v)
    17. LP (   3) F   2                  1.89062    -0.42873  79(v),29(v),27(v),76(g)
                                                    78(v)
    18. LP (   1) F   3                  1.99675    -1.12552  78(v),76(v),32(v),28(v)
    19. LP (   2) F   3                  1.96788    -0.46610  76(v),28(v),79(v)
    20. LP (   3) F   3                  1.89377    -0.53105  78(v),30(v),79(v),27(v)
                                                    77(g)
    21. LP (   1) F   4                  1.99723    -1.09511  77(v),76(v),32(v)
    22. LP (   2) F   4                  1.97267    -0.41616  76(v),28(v),79(v)
    23. LP (   3) F   4                  1.91294    -0.53572  77(v),79(v),27(v),78(g)
                                                    30(v),76(v),29(v)
    24. LP (   1) F   5                  1.99642    -1.09708  76(v),31(v),77(v)
    25. LP (   2) F   5                  1.94073    -0.49396  77(v),28(v),76(v),78(v)
                                                    29(v)
    26. LP (   3) F   5                  1.91411    -0.57903  76(v),78(v),29(v),79(g)
                                                    27(v),28(v),30(v)
    27. RY*(   1) S   1                  0.04664     0.36903   
    28. RY*(   2) S   1                  0.02561     0.52515   
    29. RY*(   3) S   1                  0.01674     0.55831   
    30. RY*(   4) S   1                  0.01431     0.62788   
    31. RY*(   5) S   1                  0.00541     0.47465   
    32. RY*(   6) S   1                  0.00396     0.55338   
    33. RY*(   7) S   1                  0.00129     0.69365   
    34. RY*(   8) S   1                  0.00003     0.53051   
    35. RY*(   9) S   1                  0.00000     3.68574   
    36. RY*(   1) F   2                  0.00136     2.03762   
    37. RY*(   2) F   2                  0.00032     1.56737   
    38. RY*(   3) F   2                  0.00022     1.86848   
    39. RY*(   4) F   2                  0.00013     1.68128   
    40. RY*(   5) F   2                  0.00007     1.85436   
    41. RY*(   6) F   2                  0.00007     1.86476   
    42. RY*(   7) F   2                  0.00007     1.67247   
    43. RY*(   8) F   2                  0.00004     1.89550   
    44. RY*(   9) F   2                  0.00000     4.01558   
    45. RY*(  10) F   2                  0.00000     1.93640   
    46. RY*(   1) F   3                  0.00158     1.83058   
    47. RY*(   2) F   3                  0.00021     1.37274   
    48. RY*(   3) F   3                  0.00018     1.41011   
    49. RY*(   4) F   3                  0.00016     2.27767   
    50. RY*(   5) F   3                  0.00009     1.77558   
    51. RY*(   6) F   3                  0.00010     1.79630   
    52. RY*(   7) F   3                  0.00001     1.77626   
    53. RY*(   8) F   3                  0.00002     1.47356   
    54. RY*(   9) F   3                  0.00002     2.05907   
    55. RY*(  10) F   3                  0.00000     3.85928   
    56. RY*(   1) F   4                  0.00154     1.92061   
    57. RY*(   2) F   4                  0.00023     1.58327   
    58. RY*(   3) F   4                  0.00013     1.53100   
    59. RY*(   4) F   4                  0.00008     2.11579   
    60. RY*(   5) F   4                  0.00008     1.67947   
    61. RY*(   6) F   4                  0.00005     1.75980   
    62. RY*(   7) F   4                  0.00002     1.77392   
    63. RY*(   8) F   4                  0.00000     3.75157   
    64. RY*(   9) F   4                  0.00001     1.82583   
    65. RY*(  10) F   4                  0.00001     1.75675   
    66. RY*(   1) F   5                  0.00151     1.73248   
    67. RY*(   2) F   5                  0.00020     1.82567   
    68. RY*(   3) F   5                  0.00012     1.43109   
    69. RY*(   4) F   5                  0.00008     1.85905   
    70. RY*(   5) F   5                  0.00005     2.36577   
    71. RY*(   6) F   5                  0.00001     1.72131   
    72. RY*(   7) F   5                  0.00001     1.77630   
    73. RY*(   8) F   5                  0.00002     2.10737   
    74. RY*(   9) F   5                  0.00001     1.94138   
    75. RY*(  10) F   5                  0.00000     2.32358   
    76. BD*(   1) S   1 - F   2          0.15013     0.24220  77(g),78(g),79(g),29(g)
                                                    33(g),31(g)
    77. BD*(   1) S   1 - F   3          0.15539     0.21112  76(g),79(g),78(g),27(g)
                                                    28(g),32(g)
    78. BD*(   1) S   1 - F   4          0.20766     0.09447  79(g),76(g),77(g),27(g)
                                                    28(g)
    79. BD*(   1) S   1 - F   5          0.19949     0.16418  77(g),78(g),76(g),27(g)
                                                    29(g)
       -------------------------------
              Total Lewis   51.16452  ( 98.3933%)
        Valence non-Lewis    0.71267  (  1.3705%)
        Rydberg non-Lewis    0.12281  (  0.2362%)
       -------------------------------
            Total unit  1   52.00000  (100.0000%)
           Charge unit  1    0.00000
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.115155096    0.131854432   -0.081175044
      2        9          -0.080155695    0.013675439    0.052509128
      3        9           0.080206913   -0.008166511    0.098735162
      4        9           0.090853105   -0.082302468   -0.088997292
      5        9           0.024250773   -0.055060893    0.018928047
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.131854432 RMS     0.077364886

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.140635372 RMS     0.083951578
 Search for a local minimum.
 Step number   1 out of a maximum of   24
 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        R4        A1
           R1           0.42649
           R2           0.00000   0.59802
           R3           0.00000   0.00000   0.39757
           R4           0.00000   0.00000   0.00000   0.47958
           A1           0.00000   0.00000   0.00000   0.00000   0.25000
           A2           0.00000   0.00000   0.00000   0.00000   0.00000
           A3           0.00000   0.00000   0.00000   0.00000   0.00000
           A4           0.00000   0.00000   0.00000   0.00000   0.00000
           A5           0.00000   0.00000   0.00000   0.00000   0.00000
           A6           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
           D4           0.00000   0.00000   0.00000   0.00000   0.00000
                          A2        A3        A4        A5        A6
           A2           0.25000
           A3           0.00000   0.25000
           A4           0.00000   0.00000   0.25000
           A5           0.00000   0.00000   0.00000   0.25000
           A6           0.00000   0.00000   0.00000   0.00000   0.25000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
           D4           0.00000   0.00000   0.00000   0.00000   0.00000
                          D1        D2        D3        D4
           D1           0.01428
           D2           0.00000   0.02121
           D3           0.00000   0.00000   0.02121
           D4           0.00000   0.00000   0.00000   0.02121
 ITU=  0
     Eigenvalues ---    0.02743   0.03071   0.16609   0.25000   0.25000
     Eigenvalues ---    0.39757   0.42649   0.47958   0.59802
 RFO step:  Lambda=-2.14851142D-01 EMin= 2.74292213D-02
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.485
 Iteration  1 RMS(Cart)=  0.10677835 RMS(Int)=  0.01242090
 Iteration  2 RMS(Cart)=  0.01136776 RMS(Int)=  0.00911552
 Iteration  3 RMS(Cart)=  0.00009808 RMS(Int)=  0.00911517
 Iteration  4 RMS(Cart)=  0.00000225 RMS(Int)=  0.00911517
 Iteration  5 RMS(Cart)=  0.00000006 RMS(Int)=  0.00911517
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.11805   0.08566   0.00000   0.06478   0.06478   3.18283
    R2        2.94797   0.08149   0.00000   0.04862   0.04862   2.99660
    R3        3.15584   0.06337   0.00000   0.05018   0.05018   3.20602
    R4        3.05683   0.03306   0.00000   0.02309   0.02309   3.07992
    A1        1.28181   0.02479   0.00000   0.03319   0.02659   1.30840
    A2        1.16833   0.13304   0.00000   0.14365   0.13960   1.30792
    A3        2.83228  -0.10650   0.00000  -0.10005  -0.11067   2.72160
    A4        2.39601   0.14064   0.00000   0.14065   0.12367   2.51967
    A5        1.72742  -0.07329   0.00000  -0.08564  -0.08378   1.64365
    A6        1.99007  -0.12933   0.00000  -0.14569  -0.14195   1.84812
    D1       -0.40883  -0.08677   0.00000  -0.15849  -0.17110  -0.57993
    D2       -1.09995   0.01201   0.00000   0.03348   0.02349  -1.07647
    D3        1.55672  -0.00638   0.00000  -0.01979  -0.01109   1.54563
    D4        2.65667  -0.01839   0.00000  -0.05327  -0.03457   2.62210
         Item               Value     Threshold  Converged?
 Maximum Force            0.140635     0.000450     NO 
 RMS     Force            0.083952     0.000300     NO 
 Maximum Displacement     0.210063     0.001800     NO 
 RMS     Displacement     0.109928     0.001200     NO 
 Predicted change in Energy=-9.037415D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.355328    0.512471   -0.241930
      2          9           0       -1.990630    0.307237    0.105151
      3          9           0       -0.482192    0.781675    1.315624
      4          9           0       -0.971774   -0.389159   -1.540143
      5          9           0        1.235603    0.165294   -0.173115
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.684279   0.000000
     3  F    1.585730   1.991412   0.000000
     4  F    1.696555   2.056703   3.125052   0.000000
     5  F    1.629825   3.241321   2.355226   2.654939   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.119862   -0.075583    0.232845
      2          9           0        1.341904    0.702611   -0.074482
      3          9           0       -0.514349    1.423203   -0.102654
      4          9           0        0.979574   -1.321629   -0.109076
      5          9           0       -1.594041   -0.669816   -0.127734
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      5.4739550      4.6461605      2.5791085
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       288.6161812311 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  6.49D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999757    0.003124   -0.004359   -0.021385 Ang=   2.53 deg.
 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 canonical form, NReq=5933369.
 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) =  -797.375687213     A.U. after   15 cycles
            NFock= 15  Conv=0.37D-08     -V/T= 2.0048
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.093639180    0.102374626   -0.057164113
      2        9          -0.022522385   -0.011609038   -0.003007813
      3        9           0.060895250   -0.012112540    0.057590158
      4        9           0.054657401   -0.034491966   -0.006529005
      5        9           0.000608914   -0.044161083    0.009110773
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.102374626 RMS     0.049391345

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.084255182 RMS     0.043288381
 Search for a local minimum.
 Step number   2 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -7.42D-02 DEPred=-9.04D-02 R= 8.21D-01
 TightC=F SS=  1.41D+00  RLast= 3.40D-01 DXNew= 5.0454D-01 1.0203D+00
 Trust test= 8.21D-01 RLast= 3.40D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.47108
           R2           0.00489   0.58191
           R3           0.04978   0.01242   0.45023
           R4           0.01473   0.00037   0.01696   0.48436
           A1          -0.00459  -0.00657  -0.00259  -0.00197   0.24826
           A2           0.06761   0.01188   0.07360   0.02267  -0.00534
           A3           0.00519   0.02030  -0.00246   0.00319   0.00666
           A4           0.07425   0.01779   0.07886   0.02525  -0.00413
           A5           0.00639   0.01661   0.00048   0.00330   0.00514
           A6          -0.05688  -0.00608  -0.06356  -0.01878   0.00592
           D1          -0.01914  -0.00811  -0.01885  -0.00677  -0.00022
           D2           0.02398   0.01181   0.02293   0.00861   0.00087
           D3           0.01584   0.00816   0.01500   0.00571   0.00071
           D4          -0.00814  -0.00365  -0.00794  -0.00289  -0.00017
                          A2        A3        A4        A5        A6
           A2           0.35131
           A3           0.00257   0.22721
           A4           0.11000  -0.00280   0.36807
           A5           0.00542  -0.01812   0.00142   0.23570
           A6          -0.08628  -0.00680  -0.09481  -0.00830   0.32255
           D1          -0.02740   0.00491  -0.02838   0.00301   0.02447
           D2           0.03390  -0.00809   0.03462  -0.00534  -0.03068
           D3           0.02229  -0.00577   0.02266  -0.00387  -0.02027
           D4          -0.01160   0.00232  -0.01196   0.00147   0.01041
                          D1        D2        D3        D4
           D1           0.02032
           D2          -0.00698   0.02905
           D3          -0.00448   0.00498   0.02436
           D4           0.00250  -0.00286  -0.00183   0.02224
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.583 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.15931856 RMS(Int)=  0.06695088
 Iteration  2 RMS(Cart)=  0.05815646 RMS(Int)=  0.05117977
 Iteration  3 RMS(Cart)=  0.00561121 RMS(Int)=  0.05097899
 Iteration  4 RMS(Cart)=  0.00068451 RMS(Int)=  0.05097707
 Iteration  5 RMS(Cart)=  0.00007472 RMS(Int)=  0.05097705
 Iteration  6 RMS(Cart)=  0.00000862 RMS(Int)=  0.05097705
 Iteration  7 RMS(Cart)=  0.00000098 RMS(Int)=  0.05097705
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.18283   0.02266   0.12956   0.00000   0.12956   3.31238
    R2        2.99660   0.04964   0.09725   0.00000   0.09725   3.09384
    R3        3.20602   0.00347   0.10036   0.00000   0.10036   3.30639
    R4        3.07992   0.01039   0.04618   0.00000   0.04618   3.12610
    A1        1.30840   0.02218   0.05317   0.00000   0.00988   1.31828
    A2        1.30792   0.04422   0.27919   0.00000   0.23708   1.54500
    A3        2.72160  -0.08426  -0.22135   0.00000  -0.24002   2.48158
    A4        2.51967   0.05018   0.24733   0.00000   0.12798   2.64766
    A5        1.64365  -0.05847  -0.16755   0.00000  -0.12455   1.51910
    A6        1.84812  -0.04873  -0.28390   0.00000  -0.24421   1.60391
    D1       -0.57993  -0.06874  -0.34220   0.00000  -0.37816  -0.95809
    D2       -1.07647  -0.00812   0.04697   0.00000   0.00030  -1.07616
    D3        1.54563  -0.01914  -0.02218   0.00000   0.02575   1.57138
    D4        2.62210  -0.01102  -0.06915   0.00000   0.02545   2.64755
         Item               Value     Threshold  Converged?
 Maximum Force            0.084255     0.000450     NO 
 RMS     Force            0.043288     0.000300     NO 
 Maximum Displacement     0.399387     0.001800     NO 
 RMS     Displacement     0.201425     0.001200     NO 
 Predicted change in Energy=-1.893827D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.447219    0.604867   -0.284173
      2          9           0       -2.076681    0.268319    0.267217
      3          9           0       -0.389917    0.847950    1.333856
      4          9           0       -0.760428   -0.401661   -1.680644
      5          9           0        1.109922    0.058044   -0.170669
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.752838   0.000000
     3  F    1.637190   2.078188   0.000000
     4  F    1.749665   2.444495   3.284207   0.000000
     5  F    1.654263   3.223414   2.266509   2.447359   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.054159    0.038464    0.321859
      2          9           0        0.921483   -1.321040   -0.199979
      3          9           0        1.395368    0.697473   -0.058894
      4          9           0       -1.481495   -0.886442   -0.088735
      5          9           0       -0.739074    1.441630   -0.224586
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.9498564      4.5721204      2.5000239
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       280.5676663237 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  7.36D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.724613   -0.003762   -0.006621    0.689114 Ang= -87.13 deg.
 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 canonical form, NReq=5933369.
 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) =  -797.419672083     A.U. after   15 cycles
            NFock= 15  Conv=0.37D-08     -V/T= 2.0055
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.046607119    0.026834022   -0.008215197
      2        9           0.024273157   -0.015943852   -0.041488048
      3        9           0.033662006   -0.003687660    0.008785588
      4        9           0.013028457    0.007661022    0.045402735
      5        9          -0.024356500   -0.014863532   -0.004485079
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.046607119 RMS     0.025654713

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.042977178 RMS     0.024638571
 Search for a local minimum.
 Step number   3 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.42004
           R2          -0.01630   0.57524
           R3          -0.00126  -0.00984   0.39973
           R4           0.00196  -0.00311   0.00328   0.48272
           A1          -0.00098  -0.00458   0.00078  -0.00065   0.24812
           A2          -0.00571  -0.02067   0.00135   0.00251  -0.00063
           A3           0.01060   0.01711   0.00569  -0.00011   0.00501
           A4           0.01309  -0.00845   0.01813   0.00923   0.00000
           A5           0.00159   0.01023  -0.00211  -0.00166   0.00446
           A6           0.01630   0.02820   0.00765   0.00287   0.00164
           D1          -0.02297  -0.01535  -0.01984  -0.01256  -0.00126
           D2           0.00919   0.00563   0.00816   0.00488   0.00191
           D3           0.00729   0.00506   0.00622   0.00396   0.00142
           D4          -0.00190  -0.00057  -0.00194  -0.00092  -0.00050
                          A2        A3        A4        A5        A6
           A2           0.24809
           A3           0.01577   0.24056
           A4           0.02299   0.00586   0.29512
           A5           0.00291  -0.00637  -0.00257   0.24433
           A6           0.01495  -0.02456  -0.00868  -0.00950   0.22481
           D1          -0.02728   0.01977  -0.03072   0.01432   0.01958
           D2           0.01268  -0.00644   0.01691  -0.00666  -0.00952
           D3           0.00956  -0.00602   0.01223  -0.00561  -0.00718
           D4          -0.00312   0.00042  -0.00467   0.00105   0.00235
                          D1        D2        D3        D4
           D1           0.03505
           D2          -0.00800   0.02477
           D3          -0.00632   0.00249   0.02303
           D4           0.00168  -0.00106  -0.00068   0.02159
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.05671   0.06704   0.14935   0.21601   0.25244
     Eigenvalues ---    0.40124   0.42148   0.48346   0.58008
 RFO step:  Lambda=-4.52491385D-02 EMin= 5.67136512D-02
 Quartic linear search produced a step of  0.14097.
 Iteration  1 RMS(Cart)=  0.11905797 RMS(Int)=  0.05111326
 Iteration  2 RMS(Cart)=  0.04278864 RMS(Int)=  0.01633710
 Iteration  3 RMS(Cart)=  0.00233556 RMS(Int)=  0.01620979
 Iteration  4 RMS(Cart)=  0.00006810 RMS(Int)=  0.01620971
 Iteration  5 RMS(Cart)=  0.00000267 RMS(Int)=  0.01620971
 Iteration  6 RMS(Cart)=  0.00000010 RMS(Int)=  0.01620971
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.31238  -0.03255   0.01826  -0.08065  -0.06238   3.25000
    R2        3.09384   0.00931   0.01371   0.00704   0.02075   3.11459
    R3        3.30639  -0.04298   0.01415  -0.10702  -0.09287   3.21352
    R4        3.12610  -0.01832   0.00651  -0.04032  -0.03381   3.09229
    A1        1.31828   0.02207   0.00139   0.17230   0.18901   1.50729
    A2        1.54500  -0.01772   0.03342  -0.10716  -0.08979   1.45521
    A3        2.48158  -0.03383  -0.03384  -0.09949  -0.12419   2.35739
    A4        2.64766  -0.00902   0.01804  -0.06261  -0.08307   2.56459
    A5        1.51910  -0.02767  -0.01756  -0.09321  -0.09870   1.42040
    A6        1.60391  -0.00158  -0.03443  -0.09550  -0.13842   1.46549
    D1       -0.95809  -0.02660  -0.05331  -0.26880  -0.31273  -1.27081
    D2       -1.07616  -0.02387   0.00004  -0.24552  -0.24939  -1.32555
    D3        1.57138  -0.03210   0.00363  -0.30124  -0.27415   1.29723
    D4        2.64755  -0.00823   0.00359  -0.05572  -0.02476   2.62279
         Item               Value     Threshold  Converged?
 Maximum Force            0.042977     0.000450     NO 
 RMS     Force            0.024639     0.000300     NO 
 Maximum Displacement     0.272427     0.001800     NO 
 RMS     Displacement     0.146756     0.001200     NO 
 Predicted change in Energy=-2.683910D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.501134    0.690756   -0.271118
      2          9           0       -2.091694    0.186332    0.145390
      3          9           0       -0.245755    0.865547    1.347737
      4          9           0       -0.713573   -0.382791   -1.572710
      5          9           0        0.987834    0.017674   -0.183712
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.719826   0.000000
     3  F    1.648169   2.305312   0.000000
     4  F    1.700522   2.274859   3.210329   0.000000
     5  F    1.636370   3.101652   2.141487   2.232593   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.014080    0.002521    0.386307
      2          9           0       -0.536417   -1.498241   -0.248097
      3          9           0        1.519714   -0.467534   -0.091790
      4          9           0       -1.527408    0.543027   -0.086392
      5          9           0        0.519081    1.418266   -0.260489
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      5.1493877      4.7534041      2.6681956
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       285.7411409793 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  6.99D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.909546   -0.003600   -0.011294    0.415433 Ang= -49.11 deg.
 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 canonical form, NReq=5933369.
 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) =  -797.442739330     A.U. after   14 cycles
            NFock= 14  Conv=0.57D-08     -V/T= 2.0054
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.020187071   -0.017518855   -0.008874379
      2        9           0.039031743    0.007703968   -0.002899045
      3        9          -0.016393967    0.000373029    0.000142034
      4        9           0.001410836    0.013732177    0.020225210
      5        9          -0.003861542   -0.004290319   -0.008593820
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.039031743 RMS     0.014966921

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.039059704 RMS     0.014489820
 Search for a local minimum.
 Step number   4 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 DE= -2.31D-02 DEPred=-2.68D-02 R= 8.59D-01
 TightC=F SS=  1.41D+00  RLast= 5.87D-01 DXNew= 8.4853D-01 1.7618D+00
 Trust test= 8.59D-01 RLast= 5.87D-01 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.39778
           R2          -0.00576   0.57499
           R3          -0.03539  -0.00287   0.36524
           R4          -0.01408  -0.00219  -0.00836   0.48057
           A1           0.04144  -0.00968   0.03675   0.00881   0.21465
           A2          -0.03080  -0.01874  -0.01782  -0.00155   0.01573
           A3          -0.01882   0.01936  -0.01674  -0.00484   0.02412
           A4          -0.01025  -0.00230  -0.00814  -0.00068   0.02897
           A5          -0.02310   0.00580  -0.00868   0.00328   0.00052
           A6          -0.00732   0.04076  -0.03123  -0.01609   0.05100
           D1          -0.03362  -0.02418  -0.00926  -0.00069  -0.02482
           D2           0.00157   0.00117   0.01214   0.01077  -0.00911
           D3          -0.00146  -0.00108   0.01275   0.01215  -0.01442
           D4          -0.00303  -0.00224   0.00061   0.00138  -0.00532
                          A2        A3        A4        A5        A6
           A2           0.24069
           A3           0.00714   0.23051
           A4           0.00699  -0.01288   0.27572
           A5           0.00893   0.00078  -0.01175   0.27185
           A6          -0.01456  -0.05917  -0.03489  -0.04039   0.20013
           D1          -0.01017   0.03991  -0.02751   0.04972   0.00427
           D2           0.02104   0.00341   0.01729   0.01239  -0.01996
           D3           0.02128   0.00778   0.01372   0.01970  -0.01945
           D4           0.00024   0.00437  -0.00357   0.00731   0.00051
                          D1        D2        D3        D4
           D1           0.07054
           D2           0.01199   0.03593
           D3           0.01959   0.01703   0.04191
           D4           0.00760   0.00232   0.00366   0.02256
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.08234   0.11115   0.13205   0.17960   0.27618
     Eigenvalues ---    0.37044   0.43078   0.48444   0.57942
 RFO step:  Lambda=-8.97383700D-03 EMin= 8.23379992D-02
 Quartic linear search produced a step of -0.00563.
 Iteration  1 RMS(Cart)=  0.06329101 RMS(Int)=  0.00269587
 Iteration  2 RMS(Cart)=  0.00200273 RMS(Int)=  0.00130652
 Iteration  3 RMS(Cart)=  0.00001029 RMS(Int)=  0.00130650
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00130650
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.25000  -0.03906   0.00035  -0.09794  -0.09759   3.15241
    R2        3.11459  -0.00236  -0.00012   0.00258   0.00246   3.11705
    R3        3.21352  -0.02433   0.00052  -0.07550  -0.07497   3.13855
    R4        3.09229  -0.00221   0.00019  -0.00912  -0.00893   3.08336
    A1        1.50729  -0.01220  -0.00106  -0.02686  -0.02578   1.48151
    A2        1.45521   0.00592   0.00051  -0.00763  -0.00958   1.44563
    A3        2.35739  -0.00602   0.00070  -0.06986  -0.06932   2.28807
    A4        2.56459  -0.00054   0.00047  -0.01451  -0.01324   2.55135
    A5        1.42040   0.01536   0.00056   0.05216   0.05473   1.47513
    A6        1.46549  -0.01276   0.00078  -0.06536  -0.06579   1.39969
    D1       -1.27081   0.01347   0.00176   0.05567   0.05684  -1.21397
    D2       -1.32555  -0.00093   0.00140  -0.04475  -0.04127  -1.36682
    D3        1.29723  -0.00262   0.00154  -0.05387  -0.05094   1.24630
    D4        2.62279  -0.00169   0.00014  -0.00912  -0.00967   2.61311
         Item               Value     Threshold  Converged?
 Maximum Force            0.039060     0.000450     NO 
 RMS     Force            0.014490     0.000300     NO 
 Maximum Displacement     0.123395     0.001800     NO 
 RMS     Displacement     0.063903     0.001200     NO 
 Predicted change in Energy=-4.639570D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.505549    0.710593   -0.271740
      2          9           0       -2.026396    0.164708    0.142824
      3          9           0       -0.287279    0.887394    1.353637
      4          9           0       -0.693286   -0.356158   -1.530793
      5          9           0        0.948187   -0.029019   -0.228340
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.668182   0.000000
     3  F    1.649471   2.238945   0.000000
     4  F    1.660848   2.202153   3.167207   0.000000
     5  F    1.631643   3.003904   2.206545   2.120811   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.021023    0.002612    0.402134
      2          9           0        0.126235   -1.518049   -0.275620
      3          9           0        1.587103    0.168283   -0.088478
      4          9           0       -1.566470   -0.124640   -0.069129
      5          9           0       -0.184244    1.469761   -0.281678
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      5.3757726      4.8691921      2.7907529
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       290.5081829252 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  6.41D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.976910   -0.002775   -0.003546   -0.213602 Ang= -24.67 deg.
 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 canonical form, NReq=5933369.
 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) =  -797.447053163     A.U. after   12 cycles
            NFock= 12  Conv=0.70D-08     -V/T= 2.0053
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.010146921   -0.019621380   -0.006128841
      2        9           0.018249276    0.006765425    0.001338323
      3        9          -0.002919938    0.000203250   -0.002854555
      4        9          -0.010320508    0.006954724   -0.004621488
      5        9           0.005138091    0.005697981    0.012266561
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019621380 RMS     0.009339557

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.020032191 RMS     0.009260166
 Search for a local minimum.
 Step number   5 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5
 DE= -4.31D-03 DEPred=-4.64D-03 R= 9.30D-01
 TightC=F SS=  1.41D+00  RLast= 1.90D-01 DXNew= 1.4270D+00 5.6854D-01
 Trust test= 9.30D-01 RLast= 1.90D-01 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.27356
           R2          -0.01794   0.57440
           R3          -0.08721  -0.01137   0.36292
           R4          -0.01357  -0.00313  -0.00257   0.48218
           A1          -0.00856  -0.01589   0.02326   0.01114   0.19734
           A2          -0.05369  -0.01786  -0.04495  -0.00654  -0.00020
           A3          -0.02865   0.01629  -0.00897  -0.00137   0.02470
           A4          -0.00726  -0.00388   0.00368   0.00236   0.03420
           A5           0.02128   0.01379  -0.01066  -0.00282   0.01056
           A6           0.03219   0.03620   0.03278  -0.00252   0.08506
           D1          -0.01134  -0.02185  -0.00078  -0.00101  -0.01616
           D2           0.01191   0.00018   0.02777   0.01400  -0.00062
           D3           0.02148  -0.00238   0.04237   0.01785   0.00247
           D4           0.00956  -0.00256   0.01460   0.00385   0.00309
                          A2        A3        A4        A5        A6
           A2           0.25252
           A3          -0.00550   0.23704
           A4          -0.00210  -0.00614   0.28144
           A5           0.03580  -0.00833  -0.02404   0.27777
           A6          -0.05063  -0.02678  -0.00981  -0.10500   0.30471
           D1          -0.00533   0.04117  -0.02849   0.04262  -0.00481
           D2           0.01264   0.01119   0.02323  -0.00332   0.00462
           D3           0.00722   0.02194   0.02415  -0.00980   0.02267
           D4          -0.00541   0.01074   0.00091  -0.00647   0.01805
                          D1        D2        D3        D4
           D1           0.06658
           D2           0.00966   0.04170
           D3           0.01464   0.02688   0.05852
           D4           0.00497   0.00639   0.01043   0.02525
 ITU=  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.08966   0.11370   0.13806   0.19758   0.22442
     Eigenvalues ---    0.39388   0.46314   0.48706   0.57922
 RFO step:  Lambda=-6.02778907D-03 EMin= 8.96630669D-02
 Quartic linear search produced a step of -0.07492.
 Iteration  1 RMS(Cart)=  0.05611355 RMS(Int)=  0.00255755
 Iteration  2 RMS(Cart)=  0.00168421 RMS(Int)=  0.00117609
 Iteration  3 RMS(Cart)=  0.00000407 RMS(Int)=  0.00117608
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00117608
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.15241  -0.01852   0.00731  -0.10435  -0.09704   3.05537
    R2        3.11705  -0.00318  -0.00018  -0.01021  -0.01039   3.10666
    R3        3.13855   0.00020   0.00562  -0.04921  -0.04360   3.09495
    R4        3.08336   0.00232   0.00067  -0.00223  -0.00156   3.08179
    A1        1.48151   0.00216   0.00193  -0.03751  -0.03435   1.44716
    A2        1.44563  -0.00485   0.00072  -0.01373  -0.01025   1.43538
    A3        2.28807   0.00543   0.00519  -0.01462  -0.00888   2.27919
    A4        2.55135   0.00771   0.00099   0.03773   0.03670   2.58805
    A5        1.47513  -0.00893  -0.00410  -0.01019  -0.01548   1.45964
    A6        1.39969   0.02003   0.00493   0.07926   0.08428   1.48397
    D1       -1.21397   0.00912  -0.00426   0.12078   0.11805  -1.09592
    D2       -1.36682   0.00671   0.00309   0.05607   0.05803  -1.30879
    D3        1.24630   0.01018   0.00382   0.06515   0.06869   1.31499
    D4        2.61311   0.00346   0.00072   0.00908   0.01066   2.62378
         Item               Value     Threshold  Converged?
 Maximum Force            0.020032     0.000450     NO 
 RMS     Force            0.009260     0.000300     NO 
 Maximum Displacement     0.118863     0.001800     NO 
 RMS     Displacement     0.055795     0.001200     NO 
 Predicted change in Energy=-3.139765D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.499875    0.687792   -0.288176
      2          9           0       -1.963496    0.157707    0.148825
      3          9           0       -0.313656    0.891315    1.332485
      4          9           0       -0.749662   -0.332704   -1.544565
      5          9           0        0.962366   -0.026592   -0.182982
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.616832   0.000000
     3  F    1.643971   2.158983   0.000000
     4  F    1.637778   2.140436   3.156856   0.000000
     5  F    1.630815   2.950379   2.183444   2.208767   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.002947    0.006629    0.389853
      2          9           0       -0.114978   -1.456360   -0.289307
      3          9           0        1.573289   -0.130937   -0.056465
      4          9           0       -1.575750    0.091081   -0.059008
      5          9           0        0.122678    1.484431   -0.288291
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      5.5661998      4.9120165      2.8491413
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       293.7576792483 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  6.23D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996235   -0.002234    0.006395    0.086424 Ang=  -9.95 deg.
 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 canonical form, NReq=5933369.
 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) =  -797.448727601     A.U. after   12 cycles
            NFock= 12  Conv=0.47D-08     -V/T= 2.0051
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.000887577    0.007014790    0.000903774
      2        9          -0.009335575   -0.003272510    0.005423545
      3        9           0.004129725    0.004629983    0.006385270
      4        9           0.007236698   -0.004135341   -0.010834661
      5        9          -0.002918425   -0.004236922   -0.001877927
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010834661 RMS     0.005622622

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010989605 RMS     0.006493197
 Search for a local minimum.
 Step number   6 out of a maximum of   24
 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
 DE= -1.67D-03 DEPred=-3.14D-03 R= 5.33D-01
 TightC=F SS=  1.41D+00  RLast= 2.09D-01 DXNew= 1.4270D+00 6.2654D-01
 Trust test= 5.33D-01 RLast= 2.09D-01 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.29796
           R2           0.01782   0.58546
           R3          -0.06052   0.01255   0.38309
           R4          -0.02195  -0.00313  -0.00781   0.48156
           A1          -0.03796  -0.01837   0.00343   0.00688   0.20455
           A2           0.01132  -0.00431  -0.00293  -0.00292  -0.00859
           A3          -0.08223   0.00693  -0.04344  -0.00373   0.02035
           A4           0.01739   0.00028   0.01581   0.00266   0.03512
           A5           0.02169   0.01531  -0.00269   0.00083  -0.00640
           A6          -0.01356   0.02204  -0.00616  -0.00653   0.10109
           D1          -0.03276  -0.03442  -0.01726   0.00172  -0.01589
           D2          -0.02149  -0.00588   0.00613   0.01273  -0.00428
           D3           0.00914  -0.00075   0.03417   0.01620  -0.00569
           D4           0.03063   0.00513   0.02804   0.00347  -0.00141
                          A2        A3        A4        A5        A6
           A2           0.27287
           A3          -0.01118   0.23851
           A4           0.00001  -0.00795   0.27904
           A5           0.05373  -0.00811  -0.01884   0.29499
           A6          -0.08118  -0.01789  -0.02045  -0.11899   0.32951
           D1          -0.01947   0.05673  -0.03635   0.05266   0.00142
           D2           0.00958   0.01245   0.02176  -0.00135   0.00873
           D3           0.01563   0.01532   0.02493  -0.00302   0.01279
           D4           0.00605   0.00287   0.00317  -0.00167   0.00406
                          D1        D2        D3        D4
           D1           0.08048
           D2           0.02004   0.04278
           D3           0.01764   0.02300   0.05460
           D4          -0.00240   0.00143   0.01039   0.03017
 ITU=  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.08068   0.11651   0.13309   0.19012   0.33558
     Eigenvalues ---    0.41404   0.48336   0.50546   0.58841
 RFO step:  Lambda=-7.68342302D-04 EMin= 8.06780893D-02
 Quartic linear search produced a step of -0.30884.
 Iteration  1 RMS(Cart)=  0.02551709 RMS(Int)=  0.00066492
 Iteration  2 RMS(Cart)=  0.00047789 RMS(Int)=  0.00052170
 Iteration  3 RMS(Cart)=  0.00000033 RMS(Int)=  0.00052170
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.05537   0.01099   0.02997  -0.00652   0.02345   3.07882
    R2        3.10666   0.00734   0.00321   0.00765   0.01086   3.11752
    R3        3.09495   0.00978   0.01346   0.00721   0.02068   3.11563
    R4        3.08179  -0.00088   0.00048  -0.00145  -0.00097   3.08082
    A1        1.44716  -0.00181   0.01061  -0.00372   0.00636   1.45352
    A2        1.43538   0.00675   0.00317   0.01540   0.01743   1.45281
    A3        2.27919  -0.00850   0.00274  -0.02773  -0.02537   2.25382
    A4        2.58805   0.00370  -0.01133   0.03363   0.02265   2.61070
    A5        1.45964   0.00285   0.00478  -0.00241   0.00333   1.46297
    A6        1.48397  -0.00931  -0.02603   0.00398  -0.02161   1.46236
    D1       -1.09592  -0.00523  -0.03646   0.01200  -0.02526  -1.12117
    D2       -1.30879  -0.00308  -0.01792  -0.00230  -0.01984  -1.32863
    D3        1.31499   0.00335  -0.02122   0.03317   0.01217   1.32716
    D4        2.62378   0.00644  -0.00329   0.03547   0.03201   2.65579
         Item               Value     Threshold  Converged?
 Maximum Force            0.010990     0.000450     NO 
 RMS     Force            0.006493     0.000300     NO 
 Maximum Displacement     0.041275     0.001800     NO 
 RMS     Displacement     0.025750     0.001200     NO 
 Predicted change in Energy=-7.976887D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.504138    0.691700   -0.285536
      2          9           0       -1.970788    0.141858    0.162829
      3          9           0       -0.305533    0.913157    1.337142
      4          9           0       -0.730200   -0.323531   -1.564786
      5          9           0        0.946337   -0.045666   -0.184061
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.629240   0.000000
     3  F    1.649719   2.178758   0.000000
     4  F    1.648720   2.177223   3.182911   0.000000
     5  F    1.630302   2.943658   2.191023   2.189608   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000015    0.002792    0.392013
      2          9           0       -0.000769   -1.468509   -0.307770
      3          9           0        1.591962   -0.006030   -0.040651
      4          9           0       -1.590949   -0.005575   -0.040469
      5          9           0       -0.000271    1.475149   -0.308022
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      5.5605248      4.8219069      2.8304723
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       292.4485886800 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  6.17D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999297    0.000516   -0.000813   -0.037485 Ang=   4.30 deg.
 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 canonical form, NReq=5933369.
 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) =  -797.449872632     A.U. after   10 cycles
            NFock= 10  Conv=0.88D-08     -V/T= 2.0052
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.001206909   -0.000051810    0.000475673
      2        9           0.000543046   -0.002125088    0.001022079
      3        9           0.002237011    0.003838178    0.002785629
      4        9           0.001024086    0.000236174   -0.005641430
      5        9          -0.002597234   -0.001897454    0.001358049
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005641430 RMS     0.002311669

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007674584 RMS     0.003298846
 Search for a local minimum.
 Step number   7 out of a maximum of   24
 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= -1.15D-03 DEPred=-7.98D-04 R= 1.44D+00
 TightC=F SS=  1.41D+00  RLast= 7.27D-02 DXNew= 1.4270D+00 2.1798D-01
 Trust test= 1.44D+00 RLast= 7.27D-02 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.33997
           R2           0.01155   0.56806
           R3          -0.04764  -0.01081   0.36965
           R4          -0.00954   0.00292   0.00303   0.48196
           A1          -0.04453  -0.02599   0.00438   0.00649   0.21830
           A2           0.01192  -0.01239  -0.02545   0.00231  -0.02727
           A3          -0.03082   0.05121   0.01892  -0.00942   0.02136
           A4          -0.01873  -0.04505  -0.03630   0.01081   0.04009
           A5           0.03379   0.01884   0.00257   0.00553  -0.02195
           A6          -0.02466   0.02041   0.00058  -0.01310   0.12786
           D1          -0.04562  -0.02872  -0.01278  -0.00440  -0.00690
           D2          -0.00787  -0.00373   0.01918   0.01474  -0.00147
           D3           0.01971  -0.00550   0.03805   0.01967  -0.00260
           D4           0.02758  -0.00176   0.01887   0.00493  -0.00112
                          A2        A3        A4        A5        A6
           A2           0.28184
           A3           0.02548   0.16811
           A4          -0.04415   0.06844   0.20390
           A5           0.07345   0.00796  -0.03236   0.29998
           A6          -0.10951  -0.04945   0.01434  -0.13293   0.36015
           D1          -0.02335   0.02458  -0.00658   0.04570   0.01212
           D2           0.00933   0.01401   0.02725  -0.00289   0.01269
           D3           0.00806   0.02999   0.01662  -0.00140   0.01665
           D4          -0.00126   0.01598  -0.01063   0.00148   0.00396
                          D1        D2        D3        D4
           D1           0.08567
           D2           0.01699   0.04668
           D3           0.01753   0.02911   0.05917
           D4           0.00054   0.00365   0.00884   0.02641
 ITU=  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.03228   0.11710   0.12268   0.20787   0.31191
     Eigenvalues ---    0.39914   0.48404   0.57070   0.59364
 RFO step:  Lambda=-3.54624132D-03 EMin= 3.22774788D-02
 Quartic linear search produced a step of  0.93050.
 Iteration  1 RMS(Cart)=  0.14810258 RMS(Int)=  0.01156010
 Iteration  2 RMS(Cart)=  0.00846366 RMS(Int)=  0.00558921
 Iteration  3 RMS(Cart)=  0.00006857 RMS(Int)=  0.00558848
 Iteration  4 RMS(Cart)=  0.00000114 RMS(Int)=  0.00558848
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00558848
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.07882   0.00051   0.02182  -0.04514  -0.02332   3.05549
    R2        3.11752   0.00352   0.01011   0.03224   0.04235   3.15987
    R3        3.11563   0.00409   0.01924   0.00673   0.02597   3.14160
    R4        3.08082  -0.00137  -0.00090  -0.01364  -0.01454   3.06628
    A1        1.45352   0.00085   0.00591   0.01368   0.02286   1.47638
    A2        1.45281   0.00097   0.01622   0.02220   0.03829   1.49110
    A3        2.25382  -0.00767  -0.02361  -0.17296  -0.20202   2.05180
    A4        2.61070   0.00396   0.02107   0.13330   0.15280   2.76350
    A5        1.46297  -0.00121   0.00310   0.00265   0.01946   1.48243
    A6        1.46236  -0.00101  -0.02011  -0.01016  -0.01857   1.44379
    D1       -1.12117   0.00002  -0.02350   0.05386   0.02531  -1.09587
    D2       -1.32863  -0.00249  -0.01846  -0.07449  -0.08857  -1.41720
    D3        1.32716   0.00283   0.01133   0.07505   0.08581   1.41297
    D4        2.65579   0.00531   0.02979   0.14954   0.17438   2.83017
         Item               Value     Threshold  Converged?
 Maximum Force            0.007675     0.000450     NO 
 RMS     Force            0.003299     0.000300     NO 
 Maximum Displacement     0.262130     0.001800     NO 
 RMS     Displacement     0.150106     0.001200     NO 
 Predicted change in Energy=-1.729572D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.516366    0.700263   -0.285929
      2          9           0       -1.895606    0.017976    0.210597
      3          9           0       -0.292161    1.051871    1.333368
      4          9           0       -0.706599   -0.224594   -1.654224
      5          9           0        0.846410   -0.167997   -0.138224
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.616897   0.000000
     3  F    1.672129   2.213728   0.000000
     4  F    1.662463   2.224890   3.275184   0.000000
     5  F    1.622606   2.770363   2.224860   2.171013   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.002631   -0.007943    0.398826
      2          9           0        0.067906   -1.388477   -0.440352
      3          9           0        1.642459    0.076964    0.082962
      4          9           0       -1.630177   -0.052038    0.089345
      5          9           0       -0.084866    1.377671   -0.440978
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      5.9044731      4.4058815      2.8909382
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       291.6951781979 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  4.93D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999729   -0.000066   -0.001366   -0.023243 Ang=  -2.67 deg.
 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 canonical form, NReq=5933369.
 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) =  -797.454159473     A.U. after   12 cycles
            NFock= 12  Conv=0.70D-08     -V/T= 2.0052
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.005576189   -0.009001719    0.004276864
      2        9           0.005824721   -0.002148017   -0.001797272
      3        9           0.000261830    0.003127152   -0.005101199
      4        9          -0.006873085    0.005120476   -0.004591946
      5        9          -0.004789654    0.002902108    0.007213553
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009001719 RMS     0.005072808

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012102807 RMS     0.006243922
 Search for a local minimum.
 Step number   8 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5    6    7    8
 DE= -4.29D-03 DEPred=-1.73D-03 R= 2.48D+00
 TightC=F SS=  1.41D+00  RLast= 3.41D-01 DXNew= 1.4270D+00 1.0233D+00
 Trust test= 2.48D+00 RLast= 3.41D-01 DXMaxT set to 1.02D+00
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.34197
           R2           0.01686   0.54538
           R3          -0.01815   0.00671   0.36178
           R4           0.00126  -0.00463   0.00393   0.47172
           A1          -0.04015  -0.02308  -0.01095   0.00831   0.21310
           A2           0.01055  -0.00447  -0.01353   0.00501  -0.02993
           A3          -0.02299   0.06077   0.00539  -0.02590   0.02793
           A4           0.01211  -0.01680  -0.06761   0.01790   0.00994
           A5           0.03062   0.00723   0.04725   0.01592  -0.01510
           A6           0.00785   0.06789  -0.06568  -0.00665   0.09038
           D1          -0.04428  -0.02482  -0.03237  -0.01107  -0.00319
           D2           0.01594   0.01155   0.00440   0.01112  -0.01387
           D3           0.04518   0.01981   0.01673   0.01905  -0.01880
           D4           0.02925   0.00826   0.01233   0.00793  -0.00493
                          A2        A3        A4        A5        A6
           A2           0.29010
           A3           0.01828   0.10514
           A4          -0.02463   0.07325   0.12574
           A5           0.08094   0.04384   0.01816   0.26463
           A6          -0.09917  -0.07060  -0.11009  -0.04408   0.15871
           D1          -0.03179   0.00739  -0.02874   0.04646  -0.01610
           D2           0.01890  -0.00674  -0.00443   0.03772  -0.04747
           D3           0.01751   0.00498  -0.02802   0.04914  -0.06985
           D4          -0.00139   0.01173  -0.02359   0.01142  -0.02238
                          D1        D2        D3        D4
           D1           0.08418
           D2          -0.00477   0.02699
           D3          -0.00687   0.00279   0.02218
           D4          -0.00209  -0.00299  -0.00182   0.02238
 ITU=  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.09567   0.00406   0.10624   0.16422   0.31980
     Eigenvalues ---    0.38139   0.46373   0.49789   0.56104
 RFO step:  Lambda=-9.80858283D-02 EMin=-9.56743463D-02
 I=     1 Eig=   -9.57D-02 Dot1=  9.17D-03
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  9.17D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  3.44D-03.
 Skip linear search -- no minimum in search direction.
 Iteration  1 RMS(Cart)=  0.13040760 RMS(Int)=  0.05170126
 Iteration  2 RMS(Cart)=  0.05128880 RMS(Int)=  0.00957833
 Iteration  3 RMS(Cart)=  0.00189873 RMS(Int)=  0.00905249
 Iteration  4 RMS(Cart)=  0.00004650 RMS(Int)=  0.00905229
 Iteration  5 RMS(Cart)=  0.00000106 RMS(Int)=  0.00905229
 Iteration  6 RMS(Cart)=  0.00000003 RMS(Int)=  0.00905229
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.05549  -0.00461   0.00000  -0.03587  -0.03587   3.01962
    R2        3.15987  -0.00425   0.00000  -0.03735  -0.03735   3.12252
    R3        3.14160   0.00172   0.00000   0.08817   0.08817   3.22977
    R4        3.06628  -0.00492   0.00000  -0.01217  -0.01217   3.05411
    A1        1.47638   0.00499   0.00000  -0.05436  -0.03752   1.43886
    A2        1.49110  -0.00334   0.00000   0.12115   0.12743   1.61853
    A3        2.05180  -0.00801   0.00000   0.04001   0.03990   2.09170
    A4        2.76350   0.00772   0.00000   0.24806   0.23623   2.99973
    A5        1.48243  -0.00848   0.00000  -0.11287  -0.12653   1.35590
    A6        1.44379   0.01210   0.00000   0.30778   0.28919   1.73298
    D1       -1.09587   0.00509   0.00000   0.16083   0.16492  -0.93094
    D2       -1.41720  -0.00247   0.00000   0.12998   0.13069  -1.28651
    D3        1.41297   0.00451   0.00000   0.29946   0.30801   1.72098
    D4        2.83017   0.00698   0.00000   0.16948   0.17732   3.00749
         Item               Value     Threshold  Converged?
 Maximum Force            0.012103     0.000450     NO 
 RMS     Force            0.006244     0.000300     NO 
 Maximum Displacement     0.373962     0.001800     NO 
 RMS     Displacement     0.174538     0.001200     NO 
 Predicted change in Energy=-2.562369D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.511582    0.579193   -0.309867
      2          9           0       -1.876791    0.012689    0.297269
      3          9           0       -0.271485    1.061539    1.252186
      4          9           0       -0.794905   -0.141114   -1.833668
      5          9           0        0.890440   -0.134789    0.059668
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.597916   0.000000
     3  F    1.652366   2.142186   0.000000
     4  F    1.709118   2.394791   3.353034   0.000000
     5  F    1.616166   2.781325   2.050212   2.534789   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.079178    0.016112    0.305609
      2          9           0       -0.069066   -1.387017   -0.458893
      3          9           0        1.559083   -0.194216    0.258964
      4          9           0       -1.767382    0.201283    0.113863
      5          9           0        0.418126    1.351306   -0.457239
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      5.9308423      4.1556333      2.7787568
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       289.4586635243 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  5.46D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.994807    0.001475    0.039804    0.093664 Ang=  11.68 deg.
 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 canonical form, NReq=5933369.
 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) =  -797.427831532     A.U. after   14 cycles
            NFock= 14  Conv=0.59D-08     -V/T= 2.0051
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.010821707    0.069320690    0.008130345
      2        9          -0.003053247   -0.029945976   -0.018806364
      3        9          -0.011131519    0.022351999    0.024660696
      4        9           0.007703256   -0.020298961    0.026443752
      5        9          -0.004340198   -0.041427753   -0.040428430
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.069320690 RMS     0.028308090

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.066605324 RMS     0.031638999
 Search for a local minimum.
 Step number   9 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5    6    7    9
                                                      8
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.33751
           R2           0.02683   0.55670
           R3          -0.01825   0.00035   0.37476
           R4           0.00819  -0.00064   0.00387   0.47296
           A1          -0.03099  -0.01869   0.00276   0.01318   0.24827
           A2           0.00149  -0.00916  -0.02565  -0.00008  -0.06442
           A3          -0.02162   0.05382   0.01190  -0.02966   0.02700
           A4           0.00450  -0.03334  -0.05823   0.01162  -0.00139
           A5           0.02282   0.02903   0.01335   0.02193  -0.05630
           A6          -0.00799   0.03124  -0.02698  -0.01409   0.11153
           D1          -0.04109  -0.02868  -0.03127  -0.01544  -0.00918
           D2           0.00661  -0.01182   0.01648   0.00328  -0.01779
           D3           0.03061  -0.01183   0.03389   0.00817  -0.02610
           D4           0.02400   0.00000   0.01741   0.00489  -0.00831
                          A2        A3        A4        A5        A6
           A2           0.32498
           A3           0.01963   0.10641
           A4          -0.01440   0.08264   0.15752
           A5           0.11889   0.03251  -0.00076   0.36455
           A6          -0.11727  -0.04227  -0.05682  -0.15107   0.30539
           D1          -0.02964   0.00327  -0.01749   0.04618   0.00147
           D2           0.02683   0.00790   0.02128   0.00581   0.01392
           D3           0.02871   0.02506   0.01230   0.00065   0.01856
           D4           0.00188   0.01716  -0.00898  -0.00516   0.00463
                          D1        D2        D3        D4
           D1           0.08715
           D2           0.00037   0.05935
           D3           0.00477   0.04845   0.08876
           D4           0.00440   0.01032   0.01910   0.03000
 ITU=  0  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.88969.
 Iteration  1 RMS(Cart)=  0.12327720 RMS(Int)=  0.03531165
 Iteration  2 RMS(Cart)=  0.03451633 RMS(Int)=  0.00220806
 Iteration  3 RMS(Cart)=  0.00126541 RMS(Int)=  0.00088053
 Iteration  4 RMS(Cart)=  0.00000223 RMS(Int)=  0.00088053
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00088053
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.01962   0.00608   0.03191   0.00000   0.03191   3.05154
    R2        3.12252   0.02822   0.03323   0.00000   0.03323   3.15575
    R3        3.22977  -0.01630  -0.07844   0.00000  -0.07844   3.15133
    R4        3.05411   0.00529   0.01083   0.00000   0.01083   3.06494
    A1        1.43886  -0.00615   0.03338   0.00000   0.03166   1.47053
    A2        1.61853  -0.00141  -0.11337   0.00000  -0.11388   1.50464
    A3        2.09170  -0.02944  -0.03550   0.00000  -0.03614   2.05556
    A4        2.99973  -0.01257  -0.21017   0.00000  -0.20930   2.79044
    A5        1.35590   0.05629   0.11257   0.00000   0.11371   1.46961
    A6        1.73298  -0.06661  -0.25729   0.00000  -0.25567   1.47732
    D1       -0.93094   0.00129  -0.14673   0.00000  -0.14774  -1.07868
    D2       -1.28651  -0.04138  -0.11627   0.00000  -0.11630  -1.40281
    D3        1.72098  -0.04939  -0.27403   0.00000  -0.27493   1.44606
    D4        3.00749  -0.00802  -0.15776   0.00000  -0.15862   2.84887
         Item               Value     Threshold  Converged?
 Maximum Force            0.066605     0.000450     NO 
 RMS     Force            0.031639     0.000300     NO 
 Maximum Displacement     0.329533     0.001800     NO 
 RMS     Displacement     0.154128     0.001200     NO 
 Predicted change in Energy=-2.738917D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.515006    0.688014   -0.289184
      2          9           0       -1.892147    0.016647    0.221051
      3          9           0       -0.291784    1.054574    1.324674
      4          9           0       -0.717836   -0.215233   -1.676240
      5          9           0        0.852451   -0.166484   -0.114713
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.614803   0.000000
     3  F    1.669949   2.203733   0.000000
     4  F    1.667609   2.243321   3.286247   0.000000
     5  F    1.621896   2.771118   2.207282   2.215072   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.007492   -0.006644    0.390162
      2          9           0        0.049598   -1.386749   -0.446283
      3          9           0        1.637172    0.039055    0.104287
      4          9           0       -1.648456   -0.023858    0.093746
      5          9           0       -0.024996    1.383365   -0.445371
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      5.8955545      4.3794775      2.8789549
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       291.3368673324 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  4.96D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Lowest energy guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999920   -0.000740    0.004561    0.011777 Ang=  -1.45 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996007   -0.002303   -0.035219   -0.082000 Ang= -10.24 deg.
 Keep R1 ints in memory in canonical form, NReq=5933369.
 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) =  -797.454640105     A.U. after   11 cycles
            NFock= 11  Conv=0.24D-08     -V/T= 2.0053
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.005650243   -0.000889233    0.004820999
      2        9           0.005500313   -0.005234242   -0.004534012
      3        9          -0.000050447    0.004513336   -0.002269594
      4        9          -0.002983758    0.002861603    0.001900667
      5        9          -0.008116351   -0.001251463    0.000081940
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008116351 RMS     0.004064825

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.014239278 RMS     0.005325419
 Search for a local minimum.
 Step number  10 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5    6    7    9
                                                      8   10
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.26956
           R2          -0.02013   0.49323
           R3          -0.08608  -0.04799   0.32031
           R4          -0.02484  -0.04159  -0.02016   0.45208
           A1           0.03696   0.04659   0.06305   0.04903   0.16548
           A2          -0.10456  -0.08734  -0.12109  -0.04711   0.03950
           A3          -0.07456   0.01299  -0.01868  -0.04311   0.06436
           A4          -0.00662  -0.03173  -0.05374   0.02408   0.01082
           A5          -0.03681  -0.00759  -0.04711  -0.00938  -0.00511
           A6           0.09339   0.10778   0.09181   0.05593   0.01608
           D1          -0.00083   0.00535   0.01764   0.01343  -0.04688
           D2          -0.02732  -0.04132  -0.00907  -0.00658   0.01474
           D3          -0.00955  -0.04622   0.00594  -0.00051   0.01979
           D4           0.01777  -0.00489   0.01500   0.00607   0.00505
                          A2        A3        A4        A5        A6
           A2           0.17625
           A3          -0.04112   0.10215
           A4          -0.03523   0.09955   0.15812
           A5           0.03730  -0.01305  -0.02484   0.32520
           A6           0.02213   0.05992  -0.01575  -0.09770   0.23246
           D1           0.02521   0.04597  -0.00975   0.06340  -0.03453
           D2          -0.01386   0.00111   0.02555  -0.00588   0.05955
           D3          -0.02752   0.01958   0.01481  -0.02314   0.08406
           D4          -0.01366   0.01847  -0.01073  -0.01726   0.02451
                          D1        D2        D3        D4
           D1           0.06338
           D2           0.02879   0.03733
           D3           0.03824   0.02074   0.05363
           D4           0.00945   0.00463   0.01167   0.02826
 ITU=  0  0  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.17442   0.00225   0.11433   0.16526   0.27073
     Eigenvalues ---    0.37401   0.43027   0.50951   0.57313
 RFO step:  Lambda=-1.75694638D-01 EMin=-1.74423921D-01
 I=     1 Eig=   -1.74D-01 Dot1= -8.95D-03
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  8.95D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.49D-03.
 Quartic linear search produced a step of -0.03330.
 Iteration  1 RMS(Cart)=  0.19402979 RMS(Int)=  0.01635510
 Iteration  2 RMS(Cart)=  0.01569032 RMS(Int)=  0.00502337
 Iteration  3 RMS(Cart)=  0.00010855 RMS(Int)=  0.00502277
 Iteration  4 RMS(Cart)=  0.00000080 RMS(Int)=  0.00502277
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.05154  -0.00395   0.00013  -0.19786  -0.19773   2.85380
    R2        3.15575  -0.00121   0.00014  -0.10723  -0.10709   3.04866
    R3        3.15133  -0.00277  -0.00032  -0.17469  -0.17502   2.97631
    R4        3.06494  -0.00618   0.00004  -0.08901  -0.08896   2.97598
    A1        1.47053   0.00392   0.00019   0.16855   0.17335   1.64387
    A2        1.50464  -0.00338  -0.00045  -0.22834  -0.21497   1.28967
    A3        2.05556  -0.01424  -0.00013  -0.19875  -0.19661   1.85895
    A4        2.79044   0.00375  -0.00090   0.05674   0.05128   2.84172
    A5        1.46961  -0.00050   0.00043  -0.09255  -0.09879   1.37082
    A6        1.47732  -0.00046  -0.00112   0.14756   0.14222   1.61954
    D1       -1.07868   0.00345  -0.00057   0.24827   0.25113  -0.82755
    D2       -1.40281  -0.00696  -0.00048  -0.18042  -0.18561  -1.58842
    D3        1.44606  -0.00182  -0.00110  -0.14870  -0.15411   1.29195
    D4        2.84887   0.00514  -0.00062   0.03171   0.03150   2.88036
         Item               Value     Threshold  Converged?
 Maximum Force            0.014239     0.000450     NO 
 RMS     Force            0.005325     0.000300     NO 
 Maximum Displacement     0.312990     0.001800     NO 
 RMS     Displacement     0.204279     0.001200     NO 
 Predicted change in Energy=-3.981791D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.509692    0.702905   -0.285971
      2          9           0       -1.728070   -0.121481    0.055424
      3          9           0       -0.208327    1.107832    1.246310
      4          9           0       -0.861279   -0.115769   -1.584727
      5          9           0        0.743046   -0.195968    0.034552
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.510168   0.000000
     3  F    1.613280   2.288895   0.000000
     4  F    1.574994   1.855115   3.152509   0.000000
     5  F    1.574820   2.472327   2.018257   2.280866   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.005292   -0.022669    0.400357
      2          9           0       -0.538067   -1.059925   -0.553304
      3          9           0        1.547147   -0.419936    0.140482
      4          9           0       -1.513328    0.334948    0.184700
      5          9           0        0.494841    1.185213   -0.483624
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      7.2267115      4.3740130      3.3103158
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       307.2587830906 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  3.45D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.985332   -0.022679   -0.011546    0.168738 Ang= -19.65 deg.
 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 canonical form, NReq=5933369.
 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) =  -797.409500559     A.U. after   12 cycles
            NFock= 12  Conv=0.89D-08     -V/T= 2.0043
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.038039691    0.046960304   -0.008119145
      2        9          -0.084289410   -0.021064121    0.117023155
      3        9          -0.027633174    0.028443702    0.043843009
      4        9           0.051275132   -0.018591941   -0.118588018
      5        9           0.022607761   -0.035747944   -0.034159002
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.118588018 RMS     0.056832888

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.105957695 RMS     0.066518831
 Search for a local minimum.
 Step number  11 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5    6    7    9
                                                      8   11   10
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           1.44054
           R2           0.05028   0.50145
           R3           0.67601   0.01072   0.82343
           R4          -0.05405  -0.03194  -0.02691   0.46807
           A1           0.61101   0.02947   0.39960  -0.02159   0.62507
           A2          -0.43240  -0.04307  -0.29715   0.02421  -0.31124
           A3          -0.29343   0.03136  -0.14478  -0.00744  -0.13583
           A4           0.00497  -0.01621  -0.03881   0.03763  -0.02170
           A5          -0.19038   0.02037  -0.12338   0.03239  -0.18989
           A6           0.51993   0.07149   0.33337  -0.01589   0.40971
           D1          -0.39506  -0.01482  -0.23553   0.02735  -0.25168
           D2          -0.17958  -0.02020  -0.08830   0.02853  -0.15522
           D3          -0.03655  -0.01352   0.01207   0.03625  -0.10449
           D4           0.14303   0.00668   0.10037   0.00771   0.05073
                          A2        A3        A4        A5        A6
           A2           0.46378
           A3           0.11342   0.20032
           A4          -0.00217   0.11107   0.16725
           A5           0.19160   0.05298   0.00158   0.42947
           A6          -0.28723  -0.11894  -0.04518  -0.25337   0.57789
           D1           0.14677   0.11275  -0.00613   0.14092  -0.18193
           D2           0.12911   0.07951   0.04354   0.07183  -0.09455
           D3           0.09806   0.07796   0.03913   0.05565  -0.03824
           D4          -0.03105  -0.00156  -0.00440  -0.01618   0.05630
                          D1        D2        D3        D4
           D1           0.21022
           D2           0.08531   0.10866
           D3           0.05822   0.08396   0.12531
           D4          -0.02709  -0.00349   0.02014   0.04484
 ITU=  0  0  0  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.89076.
 Iteration  1 RMS(Cart)=  0.17818859 RMS(Int)=  0.02027221
 Iteration  2 RMS(Cart)=  0.01447500 RMS(Int)=  0.00056561
 Iteration  3 RMS(Cart)=  0.00017044 RMS(Int)=  0.00048879
 Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.00048879
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85380   0.10596   0.17613   0.00000   0.17613   3.02994
    R2        3.04866   0.04362   0.09539   0.00000   0.09539   3.14405
    R3        2.97631   0.09601   0.15590   0.00000   0.15590   3.13221
    R4        2.97598   0.03143   0.07924   0.00000   0.07924   3.05522
    A1        1.64387  -0.06528  -0.15441   0.00000  -0.15485   1.48902
    A2        1.28967   0.09569   0.19149   0.00000   0.19013   1.47981
    A3        1.85895   0.00737   0.17513   0.00000   0.17494   2.03390
    A4        2.84172   0.03848  -0.04568   0.00000  -0.04534   2.79638
    A5        1.37082   0.09526   0.08800   0.00000   0.08871   1.45953
    A6        1.61954  -0.07364  -0.12668   0.00000  -0.12642   1.49312
    D1       -0.82755  -0.00472  -0.22370   0.00000  -0.22414  -1.05169
    D2       -1.58842   0.04285   0.16533   0.00000   0.16582  -1.42260
    D3        1.29195   0.07793   0.13728   0.00000   0.13765   1.42960
    D4        2.88036   0.03508  -0.02806   0.00000  -0.02817   2.85220
         Item               Value     Threshold  Converged?
 Maximum Force            0.105958     0.000450     NO 
 RMS     Force            0.066519     0.000300     NO 
 Maximum Displacement     0.278189     0.001800     NO 
 RMS     Displacement     0.181715     0.001200     NO 
 Predicted change in Energy=-8.878416D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.513290    0.690198   -0.288735
      2          9           0       -1.875282    0.001194    0.202242
      3          9           0       -0.282570    1.061744    1.316511
      4          9           0       -0.734673   -0.204375   -1.666417
      5          9           0        0.841493   -0.171243   -0.098014
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.603373   0.000000
     3  F    1.663759   2.214293   0.000000
     4  F    1.657492   2.198894   3.271898   0.000000
     5  F    1.616754   2.738750   2.187386   2.223800   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.005562   -0.006145    0.391772
      2          9           0       -0.051776   -1.365472   -0.457287
      3          9           0        1.633631   -0.046007    0.109730
      4          9           0       -1.636805    0.051613    0.103686
      5          9           0        0.064838    1.370791   -0.452612
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      5.9868792      4.3971479      2.9221600
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       292.9053812150 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  4.76D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Lowest energy guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999586   -0.001175   -0.001247    0.028730 Ang=  -3.30 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.989811    0.021621    0.009856   -0.140390 Ang=  16.37 deg.
 Keep R1 ints in memory in canonical form, NReq=5933369.
 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) =  -797.455119008     A.U. after   10 cycles
            NFock= 10  Conv=0.78D-08     -V/T= 2.0052
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.007371370    0.002106902    0.003094317
      2        9           0.000131120   -0.004795764    0.003689206
      3        9          -0.003084148    0.005908192    0.001645711
      4        9           0.001481227    0.000649602   -0.005071184
      5        9          -0.005899568   -0.003868932   -0.003358050
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007371370 RMS     0.004012379

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012513628 RMS     0.005544046
 Search for a local minimum.
 Step number  12 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5    6    7    9
                                                      8   11   10   12
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.23499
           R2           0.04737   0.48954
           R3          -0.09145   0.01317   0.31952
           R4           0.02787  -0.03463   0.01773   0.45665
           A1          -0.08297   0.04338  -0.03324   0.04049   0.18488
           A2           0.00623  -0.05535  -0.03470  -0.02465  -0.00827
           A3          -0.02835   0.04189   0.00198  -0.03528   0.02083
           A4          -0.00913  -0.01953  -0.06419   0.02540  -0.01134
           A5           0.10735   0.00917   0.07816   0.01549   0.03208
           A6          -0.05553   0.08145  -0.05146   0.01760   0.04737
           D1           0.01361  -0.01662   0.01577  -0.00714  -0.00029
           D2           0.00315  -0.02910   0.01598   0.00096  -0.02083
           D3           0.00612  -0.03079   0.01931   0.00811  -0.03556
           D4           0.00296  -0.00169   0.00332   0.00715  -0.01473
                          A2        A3        A4        A5        A6
           A2           0.23793
           A3          -0.00041   0.10041
           A4          -0.02360   0.09362   0.15454
           A5           0.02969   0.02333  -0.01128   0.27734
           A6          -0.04090  -0.02649  -0.05097  -0.04291   0.23444
           D1          -0.02245   0.02198  -0.01194   0.01376   0.01656
           D2           0.02638   0.01641   0.03103   0.00743   0.01140
           D3           0.02889   0.03726   0.01999   0.00662   0.01036
           D4           0.00251   0.02085  -0.01104  -0.00081  -0.00104
                          D1        D2        D3        D4
           D1           0.05592
           D2           0.01435   0.06656
           D3           0.02758   0.05698   0.09523
           D4           0.01323   0.01164   0.01704   0.02661
 ITU=  0  0  0  0  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.01481   0.00438   0.10044   0.18204   0.21914
     Eigenvalues ---    0.38163   0.40591   0.46094   0.54276
 RFO step:  Lambda=-2.45680242D-02 EMin=-1.48115127D-02
 Quartic linear search produced a step of -0.02961.
 Iteration  1 RMS(Cart)=  0.18642216 RMS(Int)=  0.16319943
 Iteration  2 RMS(Cart)=  0.00428465 RMS(Int)=  0.16074643
 Iteration  3 RMS(Cart)=  0.00409861 RMS(Int)=  0.15841302
 Iteration  4 RMS(Cart)=  0.00392766 RMS(Int)=  0.15618911
 Iteration  5 RMS(Cart)=  0.00376967 RMS(Int)=  0.15406604
 Iteration  6 RMS(Cart)=  0.00362060 RMS(Int)=  0.15203773
 Iteration  7 RMS(Cart)=  0.00346909 RMS(Int)=  0.15010520
 Iteration  8 RMS(Cart)=  0.00332819 RMS(Int)=  0.14826125
 Iteration  9 RMS(Cart)=  0.00319681 RMS(Int)=  0.14649946
 Iteration 10 RMS(Cart)=  0.00307398 RMS(Int)=  0.14481407
 Iteration 11 RMS(Cart)=  0.00295889 RMS(Int)=  0.14319991
 Iteration 12 RMS(Cart)=  0.00285082 RMS(Int)=  0.14165229
 Iteration 13 RMS(Cart)=  0.00274914 RMS(Int)=  0.14016698
 Iteration 14 RMS(Cart)=  0.00265329 RMS(Int)=  0.13874010
 Iteration 15 RMS(Cart)=  0.00256279 RMS(Int)=  0.13736814
 Iteration 16 RMS(Cart)=  0.00247719 RMS(Int)=  0.13604788
 Iteration 17 RMS(Cart)=  0.00239611 RMS(Int)=  0.13477637
 Iteration 18 RMS(Cart)=  0.00231919 RMS(Int)=  0.13355088
 Iteration 19 RMS(Cart)=  0.00224613 RMS(Int)=  0.13236893
 Iteration 20 RMS(Cart)=  0.00217663 RMS(Int)=  0.13122821
 Iteration 21 RMS(Cart)=  0.00211043 RMS(Int)=  0.13012657
 Iteration 22 RMS(Cart)=  0.00204731 RMS(Int)=  0.12906206
 Iteration 23 RMS(Cart)=  0.00198705 RMS(Int)=  0.12803283
 Iteration 24 RMS(Cart)=  0.00192944 RMS(Int)=  0.12703718
 Iteration 25 RMS(Cart)=  0.00187432 RMS(Int)=  0.12607354
 Iteration 26 RMS(Cart)=  0.00182150 RMS(Int)=  0.12514043
 Iteration 27 RMS(Cart)=  0.00177085 RMS(Int)=  0.12423649
 Iteration 28 RMS(Cart)=  0.00172221 RMS(Int)=  0.12336043
 Iteration 29 RMS(Cart)=  0.00167545 RMS(Int)=  0.12251106
 Iteration 30 RMS(Cart)=  0.00163045 RMS(Int)=  0.12168729
 Iteration 31 RMS(Cart)=  0.00158707 RMS(Int)=  0.12088806
 Iteration 32 RMS(Cart)=  0.00154522 RMS(Int)=  0.12011243
 Iteration 33 RMS(Cart)=  0.00150476 RMS(Int)=  0.11935951
 Iteration 34 RMS(Cart)=  0.00146559 RMS(Int)=  0.11862845
 Iteration 35 RMS(Cart)=  0.00142761 RMS(Int)=  0.11791852
 Iteration 36 RMS(Cart)=  0.00138902 RMS(Int)=  0.11722989
 Iteration 37 RMS(Cart)=  0.00135123 RMS(Int)=  0.11656201
 Iteration 38 RMS(Cart)=  0.00131457 RMS(Int)=  0.11591415
 Iteration 39 RMS(Cart)=  0.00127884 RMS(Int)=  0.11528568
 Iteration 40 RMS(Cart)=  0.00124380 RMS(Int)=  0.11467609
 Iteration 41 RMS(Cart)=  0.00120916 RMS(Int)=  0.11408502
 Iteration 42 RMS(Cart)=  0.00117446 RMS(Int)=  0.11351227
 Iteration 43 RMS(Cart)=  0.00113900 RMS(Int)=  0.11295796
 Iteration 44 RMS(Cart)=  0.00110135 RMS(Int)=  0.11242264
 Iteration 45 RMS(Cart)=  0.00105795 RMS(Int)=  0.11190752
 Iteration 46 RMS(Cart)=  0.00099320 RMS(Int)=  0.84335899
 Iteration 47 RMS(Cart)=  0.10766001 RMS(Int)=  0.81315581
 Iteration 48 RMS(Cart)=  0.04432555 RMS(Int)=  0.75896158
 Iteration 49 RMS(Cart)=  0.01606621 RMS(Int)=  0.71509039
 Iteration 50 RMS(Cart)=  0.00434688 RMS(Int)=  0.67180227
 Iteration 51 RMS(Cart)=  0.00453486 RMS(Int)=  0.62589558
 Iteration 52 RMS(Cart)=  0.00461848 RMS(Int)=  0.57763895
 Iteration 53 RMS(Cart)=  0.00487145 RMS(Int)=  0.52819367
 Iteration 54 RMS(Cart)=  0.00516501 RMS(Int)=  0.47815222
 Iteration 55 RMS(Cart)=  0.00543013 RMS(Int)=  0.42780573
 Iteration 56 RMS(Cart)=  0.00562570 RMS(Int)=  0.37704754
 Iteration 57 RMS(Cart)=  0.00562508 RMS(Int)=  0.32700886
 Iteration 58 RMS(Cart)=  0.00574759 RMS(Int)=  0.27897984
 Iteration 59 RMS(Cart)=  0.00625416 RMS(Int)=  0.23584037
 Iteration 60 RMS(Cart)=  0.00520667 RMS(Int)=  0.20948153
 Iteration 61 RMS(Cart)=  0.00184418 RMS(Int)=  0.20279824
 Iteration 62 RMS(Cart)=  0.00130910 RMS(Int)=  0.19824242
 Iteration 63 RMS(Cart)=  0.00116768 RMS(Int)=  0.19421547
 Iteration 64 RMS(Cart)=  0.00110919 RMS(Int)=  0.19039682
 Iteration 65 RMS(Cart)=  0.00108133 RMS(Int)=  0.18666542
 Iteration 66 RMS(Cart)=  0.00106852 RMS(Int)=  0.18295597
 Iteration 67 RMS(Cart)=  0.00106462 RMS(Int)=  0.17921997
 Iteration 68 RMS(Cart)=  0.00106683 RMS(Int)=  0.17540750
 Iteration 69 RMS(Cart)=  0.00107431 RMS(Int)=  0.17144838
 Iteration 70 RMS(Cart)=  0.00108711 RMS(Int)=  0.16721144
 Iteration 71 RMS(Cart)=  0.00110711 RMS(Int)=  0.16235485
 Iteration 72 RMS(Cart)=  0.00114094 RMS(Int)=  0.15517792
 Iteration 73 RMS(Cart)=  0.00122538 RMS(Int)=  0.69586032
 Iteration 74 RMS(Cart)=  0.00325881 RMS(Int)=  0.16329357
 Iteration 75 RMS(Cart)=  0.00118123 RMS(Int)=  0.15780598
 Iteration 76 RMS(Cart)=  0.00122466 RMS(Int)=  0.14358708
 Iteration 77 RMS(Cart)=  0.00146340 RMS(Int)=  0.71724916
 Iteration 78 RMS(Cart)=  0.00287365 RMS(Int)=  0.14254442
 Iteration 79 RMS(Cart)=  0.00158595 RMS(Int)=  0.10083222
 New curvilinear step failed, DQL= 3.15D+00 SP=-7.26D-01.
 ITry= 1 IFail=1 DXMaxC= 7.11D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.18979805 RMS(Int)=  0.13414505
 Iteration  2 RMS(Cart)=  0.00298510 RMS(Int)=  0.13249587
 Iteration  3 RMS(Cart)=  0.00288268 RMS(Int)=  0.13091033
 Iteration  4 RMS(Cart)=  0.00278669 RMS(Int)=  0.12938422
 Iteration  5 RMS(Cart)=  0.00269648 RMS(Int)=  0.12791375
 Iteration  6 RMS(Cart)=  0.00261153 RMS(Int)=  0.12649551
 Iteration  7 RMS(Cart)=  0.00253138 RMS(Int)=  0.12512637
 Iteration  8 RMS(Cart)=  0.00245560 RMS(Int)=  0.12380350
 Iteration  9 RMS(Cart)=  0.00238384 RMS(Int)=  0.12252431
 Iteration 10 RMS(Cart)=  0.00231577 RMS(Int)=  0.12128640
 Iteration 11 RMS(Cart)=  0.00225111 RMS(Int)=  0.12008760
 Iteration 12 RMS(Cart)=  0.00218960 RMS(Int)=  0.11892587
 Iteration 13 RMS(Cart)=  0.00212915 RMS(Int)=  0.11780037
 Iteration 14 RMS(Cart)=  0.00206502 RMS(Int)=  0.11671289
 Iteration 15 RMS(Cart)=  0.00200454 RMS(Int)=  0.11566116
 Iteration 16 RMS(Cart)=  0.00194741 RMS(Int)=  0.11464310
 Iteration 17 RMS(Cart)=  0.00189336 RMS(Int)=  0.11365680
 Iteration 18 RMS(Cart)=  0.00184215 RMS(Int)=  0.11270052
 Iteration 19 RMS(Cart)=  0.00179357 RMS(Int)=  0.11177263
 Iteration 20 RMS(Cart)=  0.00174742 RMS(Int)=  0.11087165
 Iteration 21 RMS(Cart)=  0.00170353 RMS(Int)=  0.10999620
 Iteration 22 RMS(Cart)=  0.00166173 RMS(Int)=  0.10914499
 Iteration 23 RMS(Cart)=  0.00162189 RMS(Int)=  0.10831685
 Iteration 24 RMS(Cart)=  0.00158386 RMS(Int)=  0.10751067
 Iteration 25 RMS(Cart)=  0.00154753 RMS(Int)=  0.10672542
 Iteration 26 RMS(Cart)=  0.00151279 RMS(Int)=  0.10596014
 Iteration 27 RMS(Cart)=  0.00147954 RMS(Int)=  0.10521395
 Iteration 28 RMS(Cart)=  0.00144768 RMS(Int)=  0.10448599
 Iteration 29 RMS(Cart)=  0.00141713 RMS(Int)=  0.10377549
 Iteration 30 RMS(Cart)=  0.00138781 RMS(Int)=  0.10308171
 Iteration 31 RMS(Cart)=  0.00135965 RMS(Int)=  0.10240395
 Iteration 32 RMS(Cart)=  0.00133259 RMS(Int)=  0.10174158
 Iteration 33 RMS(Cart)=  0.00130655 RMS(Int)=  0.10109397
 Iteration 34 RMS(Cart)=  0.00128148 RMS(Int)=  0.10046055
 Iteration 35 RMS(Cart)=  0.00125734 RMS(Int)=  0.09984078
 Iteration 36 RMS(Cart)=  0.00123406 RMS(Int)=  0.09923414
 Iteration 37 RMS(Cart)=  0.00121161 RMS(Int)=  0.09864014
 Iteration 38 RMS(Cart)=  0.00118993 RMS(Int)=  0.09805834
 Iteration 39 RMS(Cart)=  0.00116900 RMS(Int)=  0.09748828
 Iteration 40 RMS(Cart)=  0.00114877 RMS(Int)=  0.09692956
 Iteration 41 RMS(Cart)=  0.00112921 RMS(Int)=  0.09638180
 Iteration 42 RMS(Cart)=  0.00111029 RMS(Int)=  0.09584461
 Iteration 43 RMS(Cart)=  0.00109196 RMS(Int)=  0.09531764
 Iteration 44 RMS(Cart)=  0.00107422 RMS(Int)=  0.09480056
 Iteration 45 RMS(Cart)=  0.00105702 RMS(Int)=  0.09429305
 Iteration 46 RMS(Cart)=  0.00104035 RMS(Int)=  0.09379481
 Iteration 47 RMS(Cart)=  0.00102418 RMS(Int)=  0.09330554
 Iteration 48 RMS(Cart)=  0.00100848 RMS(Int)=  0.09282497
 Iteration 49 RMS(Cart)=  0.00099324 RMS(Int)=  0.09235284
 Iteration 50 RMS(Cart)=  0.00097843 RMS(Int)=  0.09188889
 Iteration 51 RMS(Cart)=  0.00096404 RMS(Int)=  0.09143288
 Iteration 52 RMS(Cart)=  0.00095004 RMS(Int)=  0.09098460
 Iteration 53 RMS(Cart)=  0.00093643 RMS(Int)=  0.09054380
 Iteration 54 RMS(Cart)=  0.00092318 RMS(Int)=  0.09011029
 Iteration 55 RMS(Cart)=  0.00091028 RMS(Int)=  0.08968387
 Iteration 56 RMS(Cart)=  0.00089771 RMS(Int)=  0.08926434
 Iteration 57 RMS(Cart)=  0.00088547 RMS(Int)=  0.08885152
 Iteration 58 RMS(Cart)=  0.00087353 RMS(Int)=  0.08844523
 Iteration 59 RMS(Cart)=  0.00086189 RMS(Int)=  0.08804530
 Iteration 60 RMS(Cart)=  0.00085053 RMS(Int)=  0.08765157
 Iteration 61 RMS(Cart)=  0.00083943 RMS(Int)=  0.08726389
 Iteration 62 RMS(Cart)=  0.00082860 RMS(Int)=  0.08688211
 Iteration 63 RMS(Cart)=  0.00081802 RMS(Int)=  0.08650608
 Iteration 64 RMS(Cart)=  0.00080768 RMS(Int)=  0.08613567
 Iteration 65 RMS(Cart)=  0.00079756 RMS(Int)=  0.08577075
 Iteration 66 RMS(Cart)=  0.00078766 RMS(Int)=  0.08541119
 Iteration 67 RMS(Cart)=  0.00077797 RMS(Int)=  0.08505687
 Iteration 68 RMS(Cart)=  0.00076848 RMS(Int)=  0.08470767
 Iteration 69 RMS(Cart)=  0.00075919 RMS(Int)=  0.08436349
 Iteration 70 RMS(Cart)=  0.00075007 RMS(Int)=  0.08402422
 Iteration 71 RMS(Cart)=  0.00074113 RMS(Int)=  0.08368975
 Iteration 72 RMS(Cart)=  0.00073236 RMS(Int)=  0.08336000
 Iteration 73 RMS(Cart)=  0.00072374 RMS(Int)=  0.08303486
 Iteration 74 RMS(Cart)=  0.00071527 RMS(Int)=  0.08271426
 Iteration 75 RMS(Cart)=  0.00070693 RMS(Int)=  0.08239811
 Iteration 76 RMS(Cart)=  0.00069873 RMS(Int)=  0.08208633
 Iteration 77 RMS(Cart)=  0.00069065 RMS(Int)=  0.08177885
 Iteration 78 RMS(Cart)=  0.00068268 RMS(Int)=  0.08147559
 Iteration 79 RMS(Cart)=  0.00067481 RMS(Int)=  0.08117651
 Iteration 80 RMS(Cart)=  0.00066703 RMS(Int)=  0.08088153
 Iteration 81 RMS(Cart)=  0.00065932 RMS(Int)=  0.08059061
 Iteration 82 RMS(Cart)=  0.00065168 RMS(Int)=  0.08030370
 Iteration 83 RMS(Cart)=  0.00064408 RMS(Int)=  0.08002077
 Iteration 84 RMS(Cart)=  0.00063651 RMS(Int)=  0.07974177
 Iteration 85 RMS(Cart)=  0.00062895 RMS(Int)=  0.07946670
 Iteration 86 RMS(Cart)=  0.00062136 RMS(Int)=  0.07919555
 Iteration 87 RMS(Cart)=  0.00061371 RMS(Int)=  0.07892832
 Iteration 88 RMS(Cart)=  0.00060595 RMS(Int)=  0.07866505
 Iteration 89 RMS(Cart)=  0.00059802 RMS(Int)=  0.07840578
 Iteration 90 RMS(Cart)=  0.00058981 RMS(Int)=  0.07815064
 Iteration 91 RMS(Cart)=  0.00058118 RMS(Int)=  0.07789977
 Iteration 92 RMS(Cart)=  0.00057186 RMS(Int)=  0.07765346
 Iteration 93 RMS(Cart)=  0.00056137 RMS(Int)=  0.07741219
 Iteration 94 RMS(Cart)=  0.00054857 RMS(Int)=  0.07717700
 Iteration 95 RMS(Cart)=  0.00052957 RMS(Int)=  0.07695231
 Iteration 96 RMS(Cart)=  0.00045396 RMS(Int)=  0.84272673
 Iteration 97 RMS(Cart)=  0.04543531 RMS(Int)=  0.83173696
 Iteration 98 RMS(Cart)=  0.06159606 RMS(Int)=  0.79378917
 Iteration 99 RMS(Cart)=  0.00224696 RMS(Int)=  0.74150960
 Iteration100 RMS(Cart)=  0.00565823 RMS(Int)=  0.71053762
 New curvilinear step not converged.
 ITry= 2 IFail=1 DXMaxC= 6.28D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.18963052 RMS(Int)=  0.10728964
 Iteration  2 RMS(Cart)=  0.00143849 RMS(Int)=  0.10652721
 Iteration  3 RMS(Cart)=  0.00140814 RMS(Int)=  0.10578250
 Iteration  4 RMS(Cart)=  0.00137911 RMS(Int)=  0.10505471
 Iteration  5 RMS(Cart)=  0.00135132 RMS(Int)=  0.10434309
 Iteration  6 RMS(Cart)=  0.00132468 RMS(Int)=  0.10364697
 Iteration  7 RMS(Cart)=  0.00129913 RMS(Int)=  0.10296568
 Iteration  8 RMS(Cart)=  0.00127461 RMS(Int)=  0.10229861
 Iteration  9 RMS(Cart)=  0.00125105 RMS(Int)=  0.10164518
 Iteration 10 RMS(Cart)=  0.00122840 RMS(Int)=  0.10100486
 Iteration 11 RMS(Cart)=  0.00120660 RMS(Int)=  0.10037713
 Iteration 12 RMS(Cart)=  0.00118563 RMS(Int)=  0.09976152
 Iteration 13 RMS(Cart)=  0.00116542 RMS(Int)=  0.09915755
 Iteration 14 RMS(Cart)=  0.00114593 RMS(Int)=  0.09856482
 Iteration 15 RMS(Cart)=  0.00112714 RMS(Int)=  0.09798290
 Iteration 16 RMS(Cart)=  0.00110900 RMS(Int)=  0.09741141
 Iteration 17 RMS(Cart)=  0.00109148 RMS(Int)=  0.09684998
 Iteration 18 RMS(Cart)=  0.00107456 RMS(Int)=  0.09629827
 Iteration 19 RMS(Cart)=  0.00105819 RMS(Int)=  0.09575595
 Iteration 20 RMS(Cart)=  0.00104236 RMS(Int)=  0.09522270
 Iteration 21 RMS(Cart)=  0.00102704 RMS(Int)=  0.09469823
 Iteration 22 RMS(Cart)=  0.00101221 RMS(Int)=  0.09418224
 Iteration 23 RMS(Cart)=  0.00099784 RMS(Int)=  0.09367448
 Iteration 24 RMS(Cart)=  0.00098391 RMS(Int)=  0.09317467
 Iteration 25 RMS(Cart)=  0.00097041 RMS(Int)=  0.09268258
 Iteration 26 RMS(Cart)=  0.00095731 RMS(Int)=  0.09219797
 Iteration 27 RMS(Cart)=  0.00094460 RMS(Int)=  0.09172061
 Iteration 28 RMS(Cart)=  0.00093225 RMS(Int)=  0.09125028
 Iteration 29 RMS(Cart)=  0.00092027 RMS(Int)=  0.09078680
 Iteration 30 RMS(Cart)=  0.00090862 RMS(Int)=  0.09032994
 Iteration 31 RMS(Cart)=  0.00089730 RMS(Int)=  0.08987954
 Iteration 32 RMS(Cart)=  0.00088629 RMS(Int)=  0.08943540
 Iteration 33 RMS(Cart)=  0.00087558 RMS(Int)=  0.08899735
 Iteration 34 RMS(Cart)=  0.00086516 RMS(Int)=  0.08856523
 Iteration 35 RMS(Cart)=  0.00085502 RMS(Int)=  0.08813888
 Iteration 36 RMS(Cart)=  0.00084514 RMS(Int)=  0.08771814
 Iteration 37 RMS(Cart)=  0.00083552 RMS(Int)=  0.08730287
 Iteration 38 RMS(Cart)=  0.00082615 RMS(Int)=  0.08689292
 Iteration 39 RMS(Cart)=  0.00081702 RMS(Int)=  0.08648816
 Iteration 40 RMS(Cart)=  0.00080811 RMS(Int)=  0.08608846
 Iteration 41 RMS(Cart)=  0.00079943 RMS(Int)=  0.08569369
 Iteration 42 RMS(Cart)=  0.00079096 RMS(Int)=  0.08530373
 Iteration 43 RMS(Cart)=  0.00078269 RMS(Int)=  0.08491846
 Iteration 44 RMS(Cart)=  0.00077463 RMS(Int)=  0.08453777
 Iteration 45 RMS(Cart)=  0.00076675 RMS(Int)=  0.08416155
 Iteration 46 RMS(Cart)=  0.00075906 RMS(Int)=  0.08378970
 Iteration 47 RMS(Cart)=  0.00075155 RMS(Int)=  0.08342211
 Iteration 48 RMS(Cart)=  0.00074421 RMS(Int)=  0.08305868
 Iteration 49 RMS(Cart)=  0.00073704 RMS(Int)=  0.08269933
 Iteration 50 RMS(Cart)=  0.00073003 RMS(Int)=  0.08234396
 Iteration 51 RMS(Cart)=  0.00072317 RMS(Int)=  0.08199247
 Iteration 52 RMS(Cart)=  0.00071647 RMS(Int)=  0.08164480
 Iteration 53 RMS(Cart)=  0.00070991 RMS(Int)=  0.08130085
 Iteration 54 RMS(Cart)=  0.00070350 RMS(Int)=  0.08096054
 Iteration 55 RMS(Cart)=  0.00069722 RMS(Int)=  0.08062380
 Iteration 56 RMS(Cart)=  0.00069107 RMS(Int)=  0.08029055
 Iteration 57 RMS(Cart)=  0.00068506 RMS(Int)=  0.07996071
 Iteration 58 RMS(Cart)=  0.00067917 RMS(Int)=  0.07963423
 Iteration 59 RMS(Cart)=  0.00067340 RMS(Int)=  0.07931103
 Iteration 60 RMS(Cart)=  0.00066775 RMS(Int)=  0.07899104
 Iteration 61 RMS(Cart)=  0.00066222 RMS(Int)=  0.07867420
 Iteration 62 RMS(Cart)=  0.00065679 RMS(Int)=  0.07836045
 Iteration 63 RMS(Cart)=  0.00065148 RMS(Int)=  0.07804972
 Iteration 64 RMS(Cart)=  0.00064627 RMS(Int)=  0.07774197
 Iteration 65 RMS(Cart)=  0.00064116 RMS(Int)=  0.07743713
 Iteration 66 RMS(Cart)=  0.00063615 RMS(Int)=  0.07713515
 Iteration 67 RMS(Cart)=  0.00063123 RMS(Int)=  0.07683597
 Iteration 68 RMS(Cart)=  0.00062641 RMS(Int)=  0.07653954
 Iteration 69 RMS(Cart)=  0.00062169 RMS(Int)=  0.07624581
 Iteration 70 RMS(Cart)=  0.00061705 RMS(Int)=  0.07595474
 Iteration 71 RMS(Cart)=  0.00061249 RMS(Int)=  0.07566627
 Iteration 72 RMS(Cart)=  0.00060802 RMS(Int)=  0.07538036
 Iteration 73 RMS(Cart)=  0.00060364 RMS(Int)=  0.07509696
 Iteration 74 RMS(Cart)=  0.00059933 RMS(Int)=  0.07481603
 Iteration 75 RMS(Cart)=  0.00059510 RMS(Int)=  0.07453752
 Iteration 76 RMS(Cart)=  0.00059094 RMS(Int)=  0.07426141
 Iteration 77 RMS(Cart)=  0.00058686 RMS(Int)=  0.07398763
 Iteration 78 RMS(Cart)=  0.00058286 RMS(Int)=  0.07371616
 Iteration 79 RMS(Cart)=  0.00057892 RMS(Int)=  0.07344696
 Iteration 80 RMS(Cart)=  0.00057505 RMS(Int)=  0.07317998
 Iteration 81 RMS(Cart)=  0.00057124 RMS(Int)=  0.07291520
 Iteration 82 RMS(Cart)=  0.00056751 RMS(Int)=  0.07265257
 Iteration 83 RMS(Cart)=  0.00056383 RMS(Int)=  0.07239207
 Iteration 84 RMS(Cart)=  0.00055405 RMS(Int)=  0.07213644
 Iteration 85 RMS(Cart)=  0.00054277 RMS(Int)=  0.07188635
 Iteration 86 RMS(Cart)=  0.00053186 RMS(Int)=  0.07164160
 Iteration 87 RMS(Cart)=  0.00052131 RMS(Int)=  0.07140201
 Iteration 88 RMS(Cart)=  0.00051110 RMS(Int)=  0.07116742
 Iteration 89 RMS(Cart)=  0.00050120 RMS(Int)=  0.07093766
 Iteration 90 RMS(Cart)=  0.00049162 RMS(Int)=  0.07071258
 Iteration 91 RMS(Cart)=  0.00048233 RMS(Int)=  0.07049202
 Iteration 92 RMS(Cart)=  0.00047333 RMS(Int)=  0.07027584
 Iteration 93 RMS(Cart)=  0.00046459 RMS(Int)=  0.07006392
 Iteration 94 RMS(Cart)=  0.00045612 RMS(Int)=  0.06985611
 Iteration 95 RMS(Cart)=  0.00044789 RMS(Int)=  0.06965229
 Iteration 96 RMS(Cart)=  0.00043990 RMS(Int)=  0.06945235
 Iteration 97 RMS(Cart)=  0.00043214 RMS(Int)=  0.06925617
 Iteration 98 RMS(Cart)=  0.00042459 RMS(Int)=  0.06906364
 Iteration 99 RMS(Cart)=  0.00041726 RMS(Int)=  0.06887465
 Iteration100 RMS(Cart)=  0.00041013 RMS(Int)=  0.06868910
 New curvilinear step not converged.
 ITry= 3 IFail=1 DXMaxC= 4.65D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.18579562 RMS(Int)=  0.08313254
 Iteration  2 RMS(Cart)=  0.02802571 RMS(Int)=  0.06909974
 Iteration  3 RMS(Cart)=  0.03789351 RMS(Int)=  0.05155681
 Iteration  4 RMS(Cart)=  0.05498588 RMS(Int)=  0.03277303
 Iteration  5 RMS(Cart)=  0.02491025 RMS(Int)=  0.02783523
 Iteration  6 RMS(Cart)=  0.00208019 RMS(Int)=  0.02779892
 Iteration  7 RMS(Cart)=  0.00013388 RMS(Int)=  0.02779866
 Iteration  8 RMS(Cart)=  0.00001645 RMS(Int)=  0.02779865
 Iteration  9 RMS(Cart)=  0.00000132 RMS(Int)=  0.02779865
 Iteration 10 RMS(Cart)=  0.00000013 RMS(Int)=  0.02779865
 ITry= 4 IFail=0 DXMaxC= 5.25D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.02994   0.00308   0.00064  -0.04199  -0.02876   3.00118
    R2        3.14405   0.00248   0.00035   0.06981   0.04921   3.19326
    R3        3.13221   0.00367   0.00057   0.07650   0.05412   3.18632
    R4        3.05522  -0.00328   0.00029  -0.08824  -0.06148   2.99374
    A1        1.48902  -0.00208  -0.00055   0.10062   0.09434   1.58336
    A2        1.47981   0.00394   0.00074   0.08055   0.06555   1.54536
    A3        2.03390  -0.01251   0.00064  -0.65077  -0.45688   1.57701
    A4        2.79638   0.00507  -0.00018   0.45715   0.32353   3.11991
    A5        1.45953   0.00765   0.00030   0.09185   0.11371   1.57324
    A6        1.49312  -0.00786  -0.00047   0.01323   0.05786   1.55098
    D1       -1.05169   0.00284  -0.00080   0.16947   0.11595  -0.93574
    D2       -1.42260  -0.00398   0.00059  -0.28397  -0.16078  -1.58338
    D3        1.42960   0.00226   0.00049   0.19500   0.11564   1.54523
    D4        2.85220   0.00624  -0.00010   0.47897   0.27641   3.12861
         Item               Value     Threshold  Converged?
 Maximum Force            0.012514     0.000450     NO 
 RMS     Force            0.005544     0.000300     NO 
 Maximum Displacement     0.524765     0.001800     NO 
 RMS     Displacement     0.325605     0.001200     NO 
 Predicted change in Energy=-1.333783D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.505399    0.696148   -0.278771
      2          9           0       -1.642171   -0.267437    0.270313
      3          9           0       -0.274548    1.339438    1.266646
      4          9           0       -0.730987    0.020690   -1.807136
      5          9           0        0.588782   -0.411321    0.014535
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.588156   0.000000
     3  F    1.689801   2.333478   0.000000
     4  F    1.686129   2.286715   3.375732   0.000000
     5  F    1.584218   2.250172   2.319111   2.290613   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.011096    0.002365    0.393128
      2          9           0       -0.033999   -1.132014   -0.717453
      3          9           0        1.700568   -0.002806    0.360177
      4          9           0       -1.674998    0.012615    0.389801
      5          9           0       -0.011298    1.118000   -0.731419
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      6.4522234      3.6488533      3.2319793
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       292.4247040491 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  3.30D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999860    0.004705   -0.008041   -0.013934 Ang=   1.92 deg.
 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 canonical form, NReq=5933369.
 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) =  -797.454264158     A.U. after   13 cycles
            NFock= 13  Conv=0.76D-08     -V/T= 2.0052
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.002069331   -0.007412227   -0.001247087
      2        9          -0.013796191    0.010057759    0.002810813
      3        9          -0.001813547   -0.008739721   -0.004248817
      4        9           0.000958621    0.000194075    0.004317971
      5        9           0.016720447    0.005900114   -0.001632880
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.016720447 RMS     0.007278045

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.047927283 RMS     0.013639630
 Search for a local minimum.
 Step number  13 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5    6    7    9
                                                      8   11   10   13   12
 DE=  8.55D-04 DEPred=-1.33D-02 R=-6.41D-02
 Trust test=-6.41D-02 RLast= 6.94D-01 DXMaxT set to 5.12D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.23220
           R2           0.04221   0.40819
           R3          -0.09276  -0.01298   0.31514
           R4           0.02647  -0.09575  -0.00342   0.41747
           A1          -0.07771   0.05233  -0.02797   0.04309   0.19598
           A2           0.01573   0.00613  -0.01391   0.01375  -0.00568
           A3          -0.02076   0.02139  -0.01224  -0.02583   0.02047
           A4          -0.01631  -0.01712  -0.06169   0.02740  -0.02728
           A5           0.12042   0.00487   0.07236  -0.01041   0.05782
           A6          -0.04777  -0.00853  -0.07426  -0.04333   0.06937
           D1           0.01187  -0.04507   0.00502  -0.03054  -0.00402
           D2           0.00782  -0.06416   0.00490  -0.02168  -0.01302
           D3           0.00712  -0.06895   0.01030  -0.01774  -0.03329
           D4          -0.00071  -0.00479   0.00540   0.00394  -0.02027
                          A2        A3        A4        A5        A6
           A2           0.19988
           A3           0.00313   0.18988
           A4          -0.03841   0.06624   0.18721
           A5           0.05789   0.01485  -0.04605   0.28606
           A6           0.02989  -0.02135  -0.07847  -0.01904   0.15659
           D1          -0.00735   0.00978  -0.00053  -0.02033  -0.02402
           D2           0.05338   0.02418   0.01544   0.02069  -0.02429
           D3           0.05346   0.02334   0.01984   0.01288  -0.04399
           D4           0.00007  -0.00084   0.00441  -0.00781  -0.01969
                          D1        D2        D3        D4
           D1           0.04303
           D2          -0.00250   0.05040
           D3           0.01643   0.02998   0.06448
           D4           0.01893   0.00079   0.01329   0.03371
 ITU= -1  0  0  0  0  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.42341.
 Iteration  1 RMS(Cart)=  0.13229378 RMS(Int)=  0.01429415
 Iteration  2 RMS(Cart)=  0.01023509 RMS(Int)=  0.00693965
 Iteration  3 RMS(Cart)=  0.00018988 RMS(Int)=  0.00692963
 Iteration  4 RMS(Cart)=  0.00000639 RMS(Int)=  0.00692963
 Iteration  5 RMS(Cart)=  0.00000013 RMS(Int)=  0.00692963
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.00118   0.00474   0.01218   0.00000   0.01218   3.01336
    R2        3.19326  -0.00746  -0.02084   0.00000  -0.02084   3.17242
    R3        3.18632  -0.00412  -0.02291   0.00000  -0.02291   3.16341
    R4        2.99374   0.00712   0.02603   0.00000   0.02603   3.01977
    A1        1.58336  -0.00542  -0.03995   0.00000  -0.04662   1.53674
    A2        1.54536   0.00190  -0.02776   0.00000  -0.03106   1.51430
    A3        1.57701   0.04793   0.19345   0.00000   0.19719   1.77421
    A4        3.11991  -0.00594  -0.13698   0.00000  -0.14087   2.97904
    A5        1.57324  -0.00632  -0.04814   0.00000  -0.06039   1.51286
    A6        1.55098   0.00218  -0.02450   0.00000  -0.03604   1.51493
    D1       -0.93574  -0.00007  -0.04909   0.00000  -0.04602  -0.98176
    D2       -1.58338   0.00534   0.06807   0.00000   0.05939  -1.52399
    D3        1.54523   0.00095  -0.04896   0.00000  -0.04377   1.50146
    D4        3.12861  -0.00439  -0.11704   0.00000  -0.10316   3.02546
         Item               Value     Threshold  Converged?
 Maximum Force            0.047927     0.000450     NO 
 RMS     Force            0.013640     0.000300     NO 
 Maximum Displacement     0.221662     0.001800     NO 
 RMS     Displacement     0.140805     0.001200     NO 
 Predicted change in Energy=-7.538011D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.512552    0.697264   -0.284312
      2          9           0       -1.751682   -0.155646    0.244694
      3          9           0       -0.274259    1.222139    1.292396
      4          9           0       -0.728591   -0.076498   -1.752954
      5          9           0        0.702761   -0.309742   -0.034236
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.594599   0.000000
     3  F    1.678775   2.275686   0.000000
     4  F    1.674004   2.245791   3.341711   0.000000
     5  F    1.597994   2.475043   2.249706   2.248814   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.002892   -0.004407    0.395933
      2          9           0       -0.029415   -1.241387   -0.609842
      3          9           0        1.675840   -0.008186    0.256225
      4          9           0       -1.665705    0.024140    0.264557
      5          9           0        0.014138    1.233268   -0.614820
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      6.3158725      3.9507376      3.0764268
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       292.5643698914 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  3.46D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Lowest energy guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999930    0.002415   -0.003688   -0.011007 Ang=   1.36 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999984   -0.001847    0.004357    0.002942 Ang=  -0.64 deg.
 Keep R1 ints in memory in canonical form, NReq=5933369.
 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) =  -797.459379522     A.U. after   11 cycles
            NFock= 11  Conv=0.52D-08     -V/T= 2.0052
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.002785992   -0.005803392    0.001808125
      2        9           0.000366285    0.002184079    0.002555919
      3        9          -0.002715459   -0.000547650   -0.003215325
      4        9           0.000220061    0.002425316   -0.000530225
      5        9          -0.000656879    0.001741648   -0.000618495
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005803392 RMS     0.002369508

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003576502 RMS     0.002080395
 Search for a local minimum.
 Step number  14 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    9    8   11   10   13
                                                     12   14
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.22950
           R2          -0.00455   0.33221
           R3          -0.06759  -0.02562   0.34921
           R4           0.02124  -0.11838   0.00501   0.41256
           A1          -0.12746   0.01171  -0.04978   0.01999   0.19349
           A2           0.07665   0.07001   0.01534   0.04526  -0.00477
           A3           0.01430   0.05766   0.02426  -0.01726   0.01412
           A4           0.03887   0.02821  -0.03098   0.05219  -0.02150
           A5           0.08550  -0.03314   0.04859  -0.01965   0.02276
           A6          -0.07354  -0.04830  -0.06019  -0.06141   0.07790
           D1           0.02590  -0.02574   0.00791  -0.02439   0.00445
           D2           0.04487  -0.04802   0.04173  -0.00741  -0.01293
           D3           0.07382  -0.03493   0.06803   0.00866  -0.03554
           D4           0.02894   0.01309   0.02630   0.01607  -0.02261
                          A2        A3        A4        A5        A6
           A2           0.16674
           A3          -0.00763   0.14019
           A4          -0.04718   0.07850   0.17209
           A5           0.08026   0.02535  -0.01408   0.25772
           A6           0.03218  -0.01203  -0.06621  -0.07514   0.23675
           D1          -0.01877   0.00447  -0.01235  -0.00553  -0.02330
           D2           0.05307   0.03698   0.02451   0.01174   0.01880
           D3           0.05438   0.04912   0.02769   0.01266   0.00498
           D4           0.00131   0.01214   0.00319   0.00092  -0.01381
                          D1        D2        D3        D4
           D1           0.03950
           D2          -0.01035   0.08467
           D3           0.00523   0.07345   0.12185
           D4           0.01558   0.00999   0.02719   0.03841
 ITU=  0 -1  0  0  0  0  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00498   0.03560   0.04190   0.15514   0.25536
     Eigenvalues ---    0.28821   0.38614   0.48359   0.54249
 RFO step:  Lambda=-5.90684065D-03 EMin=-4.98252163D-03
 Quartic linear search produced a step of -0.00079.
 Maximum step size (   0.512) exceeded in Quadratic search.
    -- Step size scaled by   0.724
 Iteration  1 RMS(Cart)=  0.13338652 RMS(Int)=  0.09266864
 Iteration  2 RMS(Cart)=  0.05255375 RMS(Int)=  0.01869870
 Iteration  3 RMS(Cart)=  0.00602829 RMS(Int)=  0.00396562
 Iteration  4 RMS(Cart)=  0.00006307 RMS(Int)=  0.00396502
 Iteration  5 RMS(Cart)=  0.00000031 RMS(Int)=  0.00396502
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.01336  -0.00060   0.00001  -0.38523  -0.38522   2.62814
    R2        3.17242  -0.00358  -0.00002   0.05161   0.05159   3.22401
    R3        3.16341  -0.00068  -0.00002  -0.17776  -0.17779   2.98562
    R4        3.01977  -0.00169   0.00003   0.04933   0.04935   3.06913
    A1        1.53674  -0.00180  -0.00004  -0.19128  -0.18617   1.35057
    A2        1.51430   0.00304  -0.00003   0.14214   0.14517   1.65947
    A3        1.77421   0.00309   0.00020  -0.03736  -0.03630   1.73791
    A4        2.97904   0.00234  -0.00014   0.02233   0.01113   2.99017
    A5        1.51286   0.00150  -0.00004   0.11361   0.11180   1.62466
    A6        1.51493   0.00055  -0.00002  -0.04930  -0.05139   1.46354
    D1       -0.98176   0.00066  -0.00006   0.46769   0.46870  -0.51306
    D2       -1.52399   0.00173   0.00008   0.16944   0.16760  -1.35640
    D3        1.50146   0.00301  -0.00006   0.13772   0.14156   1.64302
    D4        3.02546   0.00127  -0.00014  -0.03172  -0.02604   2.99942
         Item               Value     Threshold  Converged?
 Maximum Force            0.003577     0.000450     NO 
 RMS     Force            0.002080     0.000300     NO 
 Maximum Displacement     0.363240     0.001800     NO 
 RMS     Displacement     0.160943     0.001200     NO 
 Predicted change in Energy=-2.905740D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.537526    0.660826   -0.313723
      2          9           0       -1.559463   -0.046528    0.310360
      3          9           0       -0.442523    1.212668    1.297839
      4          9           0       -0.705831   -0.054786   -1.712197
      5          9           0        0.681022   -0.394662   -0.116691
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.390750   0.000000
     3  F    1.706073   1.951472   0.000000
     4  F    1.579923   2.195334   3.276596   0.000000
     5  F    1.624111   2.307237   2.418007   2.141148   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.029975   -0.098102    0.364916
      2          9           0        0.318571   -0.901820   -0.715241
      3          9           0        1.659750    0.117500    0.269882
      4          9           0       -1.585560   -0.331041    0.216420
      5          9           0       -0.339473    1.289763   -0.419800
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      7.2925649      4.0809511      3.2827279
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       305.5010456665 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  3.17D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.990323   -0.095413    0.008740   -0.100396 Ang= -15.95 deg.
 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 canonical form, NReq=5933369.
 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) =  -797.401837726     A.U. after   13 cycles
            NFock= 13  Conv=0.80D-08     -V/T= 2.0042
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.173142524    0.128616499   -0.028598316
      2        9          -0.193939270   -0.148763148    0.048936767
      3        9           0.042997197    0.028438306    0.011084446
      4        9          -0.022982523   -0.023004067   -0.048883190
      5        9           0.000782072    0.014712410    0.017460293
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.193939270 RMS     0.088024755

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.240131483 RMS     0.072384620
 Search for a local minimum.
 Step number  15 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    9    8   11   10   13
                                                     12   15   14
 DE=  5.75D-02 DEPred=-2.91D-03 R=-1.98D+01
 Trust test=-1.98D+01 RLast= 7.25D-01 DXMaxT set to 2.56D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.64490
           R2           0.03747   0.34196
           R3           0.03152  -0.01589   0.37260
           R4           0.01108  -0.11639   0.00236   0.41447
           A1          -0.01857  -0.00665  -0.02041   0.00054   0.37014
           A2           0.01608   0.03763   0.00335   0.03144   0.11149
           A3           0.02895   0.05585   0.02873  -0.01938   0.03637
           A4           0.06404   0.04087  -0.02612   0.05751  -0.06631
           A5           0.01770  -0.03726   0.03333  -0.01645  -0.01391
           A6           0.00011  -0.03416  -0.04257  -0.05865   0.06426
           D1           0.02104  -0.02474   0.00671  -0.02343  -0.00276
           D2          -0.04315  -0.06045   0.02046  -0.00727  -0.01819
           D3           0.01628  -0.04624   0.05450   0.00698  -0.02051
           D4           0.05943   0.01421   0.03405   0.01425  -0.00232
                          A2        A3        A4        A5        A6
           A2           0.29310
           A3           0.00636   0.14420
           A4          -0.09690   0.07309   0.19173
           A5           0.07674   0.01836  -0.01267   0.26646
           A6          -0.00566  -0.01475  -0.05029  -0.08907   0.25042
           D1          -0.02377   0.00440  -0.01057  -0.00423  -0.02292
           D2           0.08132   0.03563   0.01325   0.02594   0.00106
           D3           0.08836   0.05168   0.01416   0.01978  -0.00994
           D4           0.00704   0.01605   0.00092  -0.00616  -0.01099
                          D1        D2        D3        D4
           D1           0.04024
           D2          -0.01061   0.10552
           D3           0.00481   0.08850   0.13542
           D4           0.01543   0.00419   0.02571   0.04273
 ITU= -1  0 -1  0  0  0  0  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.97686.
 Iteration  1 RMS(Cart)=  0.12470570 RMS(Int)=  0.07735190
 Iteration  2 RMS(Cart)=  0.04336981 RMS(Int)=  0.01394935
 Iteration  3 RMS(Cart)=  0.00386021 RMS(Int)=  0.00022307
 Iteration  4 RMS(Cart)=  0.00005820 RMS(Int)=  0.00008764
 Iteration  5 RMS(Cart)=  0.00000002 RMS(Int)=  0.00008764
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.62814   0.24013   0.37631   0.00000   0.37631   3.00444
    R2        3.22401   0.02206  -0.05039   0.00000  -0.05039   3.17362
    R3        2.98562   0.05614   0.17367   0.00000   0.17367   3.15930
    R4        3.06913  -0.00686  -0.04821   0.00000  -0.04821   3.02091
    A1        1.35057   0.05456   0.18186   0.00000   0.18174   1.53231
    A2        1.65947  -0.03783  -0.14181   0.00000  -0.14188   1.51758
    A3        1.73791   0.00995   0.03546   0.00000   0.03543   1.77334
    A4        2.99017   0.01924  -0.01087   0.00000  -0.01066   2.97950
    A5        1.62466  -0.03564  -0.10921   0.00000  -0.10919   1.51547
    A6        1.46354   0.04500   0.05021   0.00000   0.05024   1.51378
    D1       -0.51306  -0.00246  -0.45785   0.00000  -0.45789  -0.97095
    D2       -1.35640  -0.04979  -0.16372   0.00000  -0.16366  -1.52006
    D3        1.64302  -0.03223  -0.13828   0.00000  -0.13838   1.50464
    D4        2.99942   0.01756   0.02544   0.00000   0.02528   3.02470
         Item               Value     Threshold  Converged?
 Maximum Force            0.240131     0.000450     NO 
 RMS     Force            0.072385     0.000300     NO 
 Maximum Displacement     0.356923     0.001800     NO 
 RMS     Displacement     0.157144     0.001200     NO 
 Predicted change in Energy=-1.066004D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.512517    0.696824   -0.284241
      2          9           0       -1.748339   -0.153601    0.242301
      3          9           0       -0.281862    1.218771    1.295245
      4          9           0       -0.723609   -0.072374   -1.753520
      5          9           0        0.702005   -0.312102   -0.034199
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.589882   0.000000
     3  F    1.679407   2.267741   0.000000
     4  F    1.671827   2.244987   3.340234   0.000000
     5  F    1.598598   2.470984   2.253661   2.246310   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.001729   -0.006133    0.395541
      2          9           0       -0.018354   -1.235352   -0.612596
      3          9           0        1.675382   -0.003171    0.256678
      4          9           0       -1.664800    0.013905    0.264068
      5          9           0        0.004700    1.235523   -0.611334
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      6.3327845      3.9546820      3.0817923
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       292.8250987472 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  3.45D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Lowest energy guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.001825    0.000248   -0.002930 Ang=  -0.40 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.990788    0.093605   -0.008402    0.097505 Ang=  15.57 deg.
 Keep R1 ints in memory in canonical form, NReq=5933369.
 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) =  -797.459400571     A.U. after    9 cycles
            NFock=  9  Conv=0.41D-08     -V/T= 2.0052
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.005043301   -0.003977418    0.002192625
      2        9          -0.002107686    0.000312871    0.002677249
      3        9          -0.001934872   -0.000429122   -0.003342876
      4        9          -0.000255213    0.001931548   -0.001374300
      5        9          -0.000745529    0.002162122   -0.000152697
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005043301 RMS     0.002363776

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003543087 RMS     0.002002892
 Search for a local minimum.
 Step number  16 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    9    8   11   10   13
                                                     12   14   16
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.42590
           R2          -0.00088   0.33874
           R3           0.00189  -0.02339   0.37335
           R4           0.00607  -0.11399   0.00056   0.41710
           A1          -0.08181  -0.01946  -0.03721  -0.00781   0.36591
           A2           0.02415   0.04561  -0.00595   0.03146   0.09993
           A3           0.02789   0.05785   0.03069  -0.01861   0.02180
           A4           0.04570   0.03929  -0.02777   0.06000  -0.07496
           A5           0.02127  -0.02846   0.02930  -0.01015  -0.03149
           A6          -0.00969  -0.04214  -0.03486  -0.06200   0.06187
           D1           0.01983  -0.02420   0.00568  -0.02288  -0.00063
           D2           0.00525  -0.05044   0.02740  -0.00551  -0.01713
           D3           0.03784  -0.03809   0.05461   0.00945  -0.02757
           D4           0.03260   0.01235   0.02720   0.01496  -0.01044
                          A2        A3        A4        A5        A6
           A2           0.26505
           A3          -0.00809   0.14260
           A4          -0.08914   0.07703   0.19162
           A5           0.07172   0.01504  -0.00431   0.27363
           A6          -0.00492  -0.01291  -0.05400  -0.10011   0.25413
           D1          -0.02028   0.00556  -0.01118  -0.00233  -0.02521
           D2           0.06716   0.03315   0.02147   0.02599   0.00787
           D3           0.07474   0.04826   0.02130   0.02261  -0.00806
           D4           0.00758   0.01511  -0.00017  -0.00338  -0.01593
                          D1        D2        D3        D4
           D1           0.04072
           D2          -0.01054   0.09376
           D3           0.00624   0.08031   0.12977
           D4           0.01677   0.00776   0.02825   0.04170
 ITU=  0 -1  0 -1  0  0  0  0  1  1  1  1  1  0  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.02519   0.03689   0.15315   0.23121   0.26354
     Eigenvalues ---    0.34949   0.40390   0.49186   0.54451
 RFO step:  Lambda=-2.63328706D-04 EMin= 2.51949664D-02
 Quartic linear search produced a step of -0.04523.
 Iteration  1 RMS(Cart)=  0.01048947 RMS(Int)=  0.00018405
 Iteration  2 RMS(Cart)=  0.00010735 RMS(Int)=  0.00004090
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00004090
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.00444   0.00236   0.00040  -0.00006   0.00034   3.00479
    R2        3.17362  -0.00354  -0.00005  -0.01834  -0.01839   3.15523
    R3        3.15930   0.00035   0.00019  -0.00090  -0.00072   3.15858
    R4        3.02091  -0.00195  -0.00005  -0.01256  -0.01261   3.00831
    A1        1.53231  -0.00099   0.00020   0.00350   0.00368   1.53599
    A2        1.51758   0.00228  -0.00015   0.01029   0.01010   1.52768
    A3        1.77334   0.00324   0.00004   0.00952   0.00958   1.78291
    A4        2.97950   0.00237  -0.00002   0.02402   0.02397   3.00348
    A5        1.51547   0.00051  -0.00012   0.00632   0.00614   1.52161
    A6        1.51378   0.00155   0.00005   0.01122   0.01121   1.52498
    D1       -0.97095   0.00056  -0.00049  -0.00093  -0.00140  -0.97236
    D2       -1.52006   0.00112  -0.00018  -0.00427  -0.00448  -1.52454
    D3        1.50464   0.00242  -0.00014   0.01221   0.01212   1.51676
    D4        3.02470   0.00131   0.00003   0.01649   0.01661   3.04130
         Item               Value     Threshold  Converged?
 Maximum Force            0.003543     0.000450     NO 
 RMS     Force            0.002003     0.000300     NO 
 Maximum Displacement     0.019417     0.001800     NO 
 RMS     Displacement     0.010476     0.001200     NO 
 Predicted change in Energy=-1.321274D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.510311    0.686549   -0.279475
      2          9           0       -1.751433   -0.155742    0.248225
      3          9           0       -0.282886    1.222223    1.285498
      4          9           0       -0.723071   -0.062532   -1.758443
      5          9           0        0.703379   -0.312980   -0.030218
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.590064   0.000000
     3  F    1.669674   2.265249   0.000000
     4  F    1.671447   2.256753   3.333157   0.000000
     5  F    1.591927   2.475552   2.249595   2.254827   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.001159   -0.002900    0.385791
      2          9           0       -0.011660   -1.241260   -0.611507
      3          9           0        1.666822   -0.001595    0.270128
      4          9           0       -1.666300    0.013810    0.271613
      5          9           0        0.009078    1.234200   -0.616084
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      6.3115685      3.9670333      3.0862450
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       293.1730118245 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  3.48D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.001673    0.001461   -0.000334 Ang=   0.26 deg.
 Keep R1 ints in memory in canonical form, NReq=5933369.
 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) =  -797.459464166     A.U. after   10 cycles
            NFock= 10  Conv=0.18D-08     -V/T= 2.0052
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.001779379    0.004710362   -0.003444269
      2        9          -0.000996199   -0.001286427    0.001842378
      3        9          -0.001154460   -0.000538367    0.002096657
      4        9          -0.000368567   -0.001252366   -0.000567510
      5        9           0.000739847   -0.001633202    0.000072743
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004710362 RMS     0.001906538

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002070445 RMS     0.001293954
 Search for a local minimum.
 Step number  17 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    9    8   11   10   13
                                                     12   14   16   17
 DE= -6.36D-05 DEPred=-1.32D-04 R= 4.81D-01
 Trust test= 4.81D-01 RLast= 4.35D-02 DXMaxT set to 2.56D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.43465
           R2           0.02417   0.35725
           R3           0.00738  -0.01044   0.37635
           R4           0.02285  -0.09471   0.00978   0.43461
           A1          -0.07532  -0.00718  -0.03165   0.00019   0.35754
           A2           0.00843   0.03026  -0.01462   0.02044   0.08935
           A3          -0.00291   0.02988   0.01216  -0.04204   0.01069
           A4           0.02468   0.02043  -0.03997   0.04185  -0.08025
           A5           0.02135  -0.00627   0.03312   0.00295  -0.04044
           A6          -0.02090  -0.05227  -0.04069  -0.07144   0.05390
           D1           0.01946  -0.02232   0.00567  -0.02302  -0.00107
           D2           0.01196  -0.00405   0.03682   0.02231  -0.01942
           D3           0.03085  -0.01272   0.05510   0.02067  -0.03425
           D4           0.01889  -0.00867   0.01829  -0.00165  -0.01483
                          A2        A3        A4        A5        A6
           A2           0.26943
           A3           0.00724   0.17688
           A4          -0.07550   0.10222   0.20727
           A5           0.06690   0.00451  -0.01960   0.25189
           A6          -0.00296  -0.00501  -0.04247  -0.10729   0.25716
           D1          -0.01913   0.00818  -0.01227  -0.00868  -0.02409
           D2           0.06002   0.00201  -0.01410  -0.00087  -0.00382
           D3           0.07597   0.04025   0.00316  -0.00994  -0.01125
           D4           0.01595   0.03824   0.01726  -0.00907  -0.00743
                          D1        D2        D3        D4
           D1           0.03972
           D2          -0.02149   0.05694
           D3          -0.00249   0.02954   0.07928
           D4           0.01899  -0.00619   0.02853   0.05593
 ITU=  0  0 -1  0 -1  0  0  0  0  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.02211   0.04147   0.19888   0.25736   0.26383
     Eigenvalues ---    0.34762   0.40394   0.48845   0.54078
 RFO step:  Lambda=-3.46355024D-05 EMin= 2.21099821D-02
 Quartic linear search produced a step of -0.34083.
 Iteration  1 RMS(Cart)=  0.00399159 RMS(Int)=  0.00023991
 Iteration  2 RMS(Cart)=  0.00006200 RMS(Int)=  0.00004046
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00004046
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.00479   0.00207  -0.00012   0.00276   0.00264   3.00742
    R2        3.15523   0.00164   0.00627   0.00099   0.00726   3.16249
    R3        3.15858   0.00111   0.00024   0.00072   0.00097   3.15954
    R4        3.00831   0.00160   0.00430   0.00130   0.00560   3.01391
    A1        1.53599  -0.00130  -0.00126  -0.00577  -0.00706   1.52893
    A2        1.52768   0.00045  -0.00344   0.00365   0.00018   1.52786
    A3        1.78291  -0.00206  -0.00326  -0.00165  -0.00493   1.77798
    A4        3.00348  -0.00146  -0.00817  -0.00041  -0.00854   2.99494
    A5        1.52161   0.00026  -0.00209  -0.00042  -0.00244   1.51917
    A6        1.52498  -0.00145  -0.00382   0.00163  -0.00211   1.52287
    D1       -0.97236   0.00026   0.00048   0.01682   0.01728  -0.95508
    D2       -1.52454   0.00115   0.00153   0.00590   0.00746  -1.51708
    D3        1.51676   0.00026  -0.00413   0.00419   0.00001   1.51677
    D4        3.04130  -0.00089  -0.00566  -0.00172  -0.00744   3.03386
         Item               Value     Threshold  Converged?
 Maximum Force            0.002070     0.000450     NO 
 RMS     Force            0.001294     0.000300     NO 
 Maximum Displacement     0.006909     0.001800     NO 
 RMS     Displacement     0.003998     0.001200     NO 
 Predicted change in Energy=-4.089044D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.510204    0.690205   -0.282948
      2          9           0       -1.749477   -0.153996    0.250225
      3          9           0       -0.284979    1.219981    1.288443
      4          9           0       -0.722986   -0.065150   -1.759297
      5          9           0        0.703324   -0.313522   -0.030836
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.591460   0.000000
     3  F    1.673516   2.260634   0.000000
     4  F    1.671958   2.258264   3.336484   0.000000
     5  F    1.594891   2.474000   2.251416   2.254690   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000733   -0.003218    0.389873
      2          9           0       -0.003677   -1.238850   -0.613098
      3          9           0        1.668328    0.001573    0.267932
      4          9           0       -1.668151    0.007863    0.267236
      5          9           0        0.004803    1.235135   -0.615179
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      6.3133318      3.9589865      3.0836632
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       292.9329867375 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  3.47D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.000714    0.000543   -0.001761 Ang=  -0.23 deg.
 Keep R1 ints in memory in canonical form, NReq=5933369.
 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) =  -797.459509234     A.U. after    9 cycles
            NFock=  9  Conv=0.54D-08     -V/T= 2.0052
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.002478340    0.001012389    0.000093383
      2        9          -0.000949481   -0.000661671    0.000595567
      3        9          -0.000918826   -0.000035239   -0.000120753
      4        9          -0.000454733   -0.000270342   -0.000096581
      5        9          -0.000155300   -0.000045137   -0.000471615
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002478340 RMS     0.000827352

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001289854 RMS     0.000466972
 Search for a local minimum.
 Step number  18 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    9    8   11   10   13
                                                     12   14   16   17   18
 DE= -4.51D-05 DEPred=-4.09D-05 R= 1.10D+00
 TightC=F SS=  1.41D+00  RLast= 2.57D-02 DXNew= 4.3025D-01 7.7016D-02
 Trust test= 1.10D+00 RLast= 2.57D-02 DXMaxT set to 2.56D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.38489
           R2           0.01614   0.36144
           R3          -0.01585  -0.01583   0.36160
           R4           0.00468  -0.08866   0.00429   0.44171
           A1          -0.01410  -0.00384   0.00079   0.01158   0.29143
           A2          -0.00859   0.03205  -0.02712   0.02216   0.09012
           A3           0.01663   0.02053   0.00906  -0.05380  -0.00059
           A4           0.04498   0.01975  -0.03402   0.04239  -0.09381
           A5           0.01448   0.00236   0.04041   0.00086  -0.04335
           A6           0.00419  -0.05707  -0.03006  -0.06519   0.02950
           D1           0.00797  -0.02224   0.00352  -0.02570   0.01365
           D2          -0.00162   0.01351   0.05462   0.04084  -0.01124
           D3           0.00866  -0.00453   0.06010   0.02791  -0.00827
           D4           0.01028  -0.01804   0.00548  -0.01293   0.00297
                          A2        A3        A4        A5        A6
           A2           0.26820
           A3          -0.00128   0.18976
           A4          -0.07433   0.10022   0.19919
           A5           0.06999   0.01603  -0.01389   0.22852
           A6          -0.00916  -0.02150  -0.05041  -0.10390   0.25396
           D1          -0.02006   0.01365  -0.00786  -0.01567  -0.01410
           D2           0.06446  -0.02405  -0.01887  -0.03802   0.02777
           D3           0.07158   0.02512   0.00401  -0.03594   0.01944
           D4           0.00712   0.04916   0.02287   0.00208  -0.00833
                          D1        D2        D3        D4
           D1           0.03630
           D2          -0.02644   0.08491
           D3          -0.00745   0.05045   0.09195
           D4           0.01899  -0.01325   0.02029   0.05475
 ITU=  1  0  0 -1  0 -1  0  0  0  0  1  1  1  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.02141   0.03934   0.19248   0.24684   0.29607
     Eigenvalues ---    0.34680   0.40375   0.43461   0.51439
 RFO step:  Lambda=-1.10737197D-05 EMin= 2.14055840D-02
 Quartic linear search produced a step of  0.12242.
 Iteration  1 RMS(Cart)=  0.00287347 RMS(Int)=  0.00005863
 Iteration  2 RMS(Cart)=  0.00001597 RMS(Int)=  0.00001224
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001224
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.00742   0.00129   0.00032   0.00308   0.00340   3.01083
    R2        3.16249  -0.00025   0.00089  -0.00186  -0.00097   3.16152
    R3        3.15954   0.00027   0.00012  -0.00037  -0.00026   3.15929
    R4        3.01391  -0.00016   0.00069  -0.00076  -0.00007   3.01383
    A1        1.52893  -0.00023  -0.00086  -0.00211  -0.00299   1.52594
    A2        1.52786   0.00015   0.00002   0.00009   0.00010   1.52796
    A3        1.77798   0.00013  -0.00060   0.00303   0.00242   1.78040
    A4        2.99494  -0.00008  -0.00105  -0.00196  -0.00300   2.99194
    A5        1.51917   0.00071  -0.00030   0.00196   0.00169   1.52086
    A6        1.52287  -0.00072  -0.00026  -0.00217  -0.00240   1.52047
    D1       -0.95508   0.00029   0.00212   0.00746   0.00957  -0.94551
    D2       -1.51708   0.00009   0.00091   0.00193   0.00285  -1.51423
    D3        1.51677   0.00000   0.00000  -0.00055  -0.00056   1.51621
    D4        3.03386  -0.00010  -0.00091  -0.00249  -0.00341   3.03045
         Item               Value     Threshold  Converged?
 Maximum Force            0.001290     0.000450     NO 
 RMS     Force            0.000467     0.000300     NO 
 Maximum Displacement     0.005105     0.001800     NO 
 RMS     Displacement     0.002870     0.001200     NO 
 Predicted change in Energy=-6.053242D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.509263    0.690821   -0.283109
      2          9           0       -1.751259   -0.151891    0.251459
      3          9           0       -0.286736    1.218227    1.288918
      4          9           0       -0.721893   -0.066844   -1.758142
      5          9           0        0.704829   -0.312796   -0.033538
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.593262   0.000000
     3  F    1.673004   2.257958   0.000000
     4  F    1.671823   2.259496   3.335467   0.000000
     5  F    1.594852   2.477798   2.253025   2.251731   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000482   -0.002227    0.390432
      2          9           0        0.002447   -1.241340   -0.611104
      3          9           0        1.667851    0.006009    0.265779
      4          9           0       -1.667615    0.002836    0.265392
      5          9           0       -0.001826    1.236453   -0.614169
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      6.3068619      3.9639928      3.0815205
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       292.8985097118 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  3.48D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.000295   -0.000077   -0.001829 Ang=   0.21 deg.
 Keep R1 ints in memory in canonical form, NReq=5933369.
 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) =  -797.459516042     A.U. after    9 cycles
            NFock=  9  Conv=0.20D-08     -V/T= 2.0052
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.001527938    0.000270598    0.000293101
      2        9          -0.000228387   -0.000346243   -0.000085569
      3        9          -0.000481636    0.000073509   -0.000100031
      4        9          -0.000736580   -0.000090500   -0.000163230
      5        9          -0.000081336    0.000092635    0.000055729
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001527938 RMS     0.000484160

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000332446 RMS     0.000190079
 Search for a local minimum.
 Step number  19 out of a maximum of   24
 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    9    8   11   10   13
                                                     12   14   16   17   18
                                                     19
 DE= -6.81D-06 DEPred=-6.05D-06 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 1.25D-02 DXNew= 4.3025D-01 3.7551D-02
 Trust test= 1.12D+00 RLast= 1.25D-02 DXMaxT set to 2.56D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.33943
           R2           0.02886   0.34476
           R3          -0.04733  -0.02196   0.34293
           R4           0.00956  -0.10132  -0.00441   0.43369
           A1           0.02343  -0.01390   0.02894   0.00579   0.25798
           A2           0.00040   0.01600  -0.04974   0.01689   0.07054
           A3           0.01514   0.02424   0.00737  -0.05070   0.00212
           A4           0.03265   0.01526  -0.03501   0.04008  -0.08618
           A5           0.01911   0.00097   0.03007   0.00547  -0.06047
           A6          -0.00261  -0.05744  -0.01127  -0.06847   0.03664
           D1          -0.01720  -0.01263   0.00072  -0.02142   0.03429
           D2           0.02120   0.00016   0.05016   0.04154  -0.03449
           D3           0.01428  -0.00841   0.05454   0.03091  -0.01180
           D4          -0.00691  -0.00857   0.00438  -0.01063   0.02269
                          A2        A3        A4        A5        A6
           A2           0.28374
           A3          -0.00013   0.18631
           A4          -0.08027   0.09747   0.20118
           A5           0.09570   0.01654  -0.02742   0.23498
           A6          -0.03807  -0.02279  -0.02985  -0.12384   0.28363
           D1          -0.01989   0.01318  -0.00432  -0.02484  -0.00201
           D2           0.08974  -0.02218  -0.02453  -0.01336   0.00538
           D3           0.08601   0.02374   0.00144  -0.01768   0.00629
           D4          -0.00373   0.04592   0.02597  -0.00432   0.00091
                          D1        D2        D3        D4
           D1           0.02847
           D2          -0.02584   0.12634
           D3          -0.00972   0.08312   0.11421
           D4           0.01611  -0.02200   0.00988   0.05309
 ITU=  1  1  0  0 -1  0 -1  0  0  0  0  1  1  1  1
     Eigenvalues ---    0.01359   0.04642   0.22282   0.26142   0.28133
     Eigenvalues ---    0.29654   0.39795   0.46739   0.52282
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18
 RFO step:  Lambda=-1.28548983D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.13980   -0.13980
 Iteration  1 RMS(Cart)=  0.00215722 RMS(Int)=  0.00001795
 Iteration  2 RMS(Cart)=  0.00002348 RMS(Int)=  0.00000928
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000928
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.01083   0.00033   0.00048   0.00129   0.00177   3.01260
    R2        3.16152  -0.00013  -0.00014   0.00066   0.00052   3.16204
    R3        3.15929   0.00028  -0.00004   0.00121   0.00118   3.16047
    R4        3.01383  -0.00011  -0.00001   0.00031   0.00030   3.01413
    A1        1.52594   0.00021  -0.00042  -0.00047  -0.00087   1.52507
    A2        1.52796  -0.00018   0.00001   0.00014   0.00017   1.52813
    A3        1.78040  -0.00003   0.00034  -0.00284  -0.00250   1.77791
    A4        2.99194   0.00011  -0.00042   0.00258   0.00215   2.99409
    A5        1.52086  -0.00010   0.00024   0.00133   0.00155   1.52241
    A6        1.52047   0.00020  -0.00034   0.00177   0.00142   1.52190
    D1       -0.94551   0.00028   0.00134   0.01521   0.01656  -0.92895
    D2       -1.51423  -0.00020   0.00040   0.00002   0.00041  -1.51382
    D3        1.51621  -0.00014  -0.00008   0.00070   0.00063   1.51685
    D4        3.03045   0.00006  -0.00048   0.00069   0.00022   3.03067
         Item               Value     Threshold  Converged?
 Maximum Force            0.000332     0.000450     YES
 RMS     Force            0.000190     0.000300     YES
 Maximum Displacement     0.003528     0.001800     NO 
 RMS     Displacement     0.002177     0.001200     NO 
 Predicted change in Energy=-2.773039D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.508191    0.690820   -0.283304
      2          9           0       -1.749999   -0.153203    0.252427
      3          9           0       -0.287818    1.219938    1.288744
      4          9           0       -0.722675   -0.065374   -1.759530
      5          9           0        0.704360   -0.314663   -0.032750
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.594198   0.000000
     3  F    1.673280   2.257751   0.000000
     4  F    1.672447   2.260770   3.336631   0.000000
     5  F    1.595009   2.476141   2.255164   2.253962   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000593   -0.001449    0.390509
      2          9           0        0.003859   -1.240010   -0.613192
      3          9           0        1.668161    0.005592    0.267726
      4          9           0       -1.668466    0.000872    0.266935
      5          9           0       -0.002500    1.236122   -0.615706
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      6.3034676      3.9579214      3.0816099
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       292.8024940126 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  3.47D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000166    0.000100   -0.000299 Ang=  -0.04 deg.
 Keep R1 ints in memory in canonical form, NReq=5933369.
 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) =  -797.459519288     A.U. after    8 cycles
            NFock=  8  Conv=0.50D-08     -V/T= 2.0052
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.000955592   -0.000188154    0.000526310
      2        9           0.000139816   -0.000014454   -0.000446996
      3        9          -0.000279229   -0.000043678   -0.000258262
      4        9          -0.000580366   -0.000072207    0.000197829
      5        9          -0.000235814    0.000318493   -0.000018881
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000955592 RMS     0.000376853

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000383003 RMS     0.000239462
 Search for a local minimum.
 Step number  20 out of a maximum of   24
 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    9    8   11   10   13
                                                     12   14   16   17   18
                                                     19   20
 DE= -3.25D-06 DEPred=-2.77D-06 R= 1.17D+00
 TightC=F SS=  1.41D+00  RLast= 1.72D-02 DXNew= 4.3025D-01 5.1586D-02
 Trust test= 1.17D+00 RLast= 1.72D-02 DXMaxT set to 2.56D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.41295
           R2           0.06860   0.34765
           R3          -0.01106  -0.00117   0.36287
           R4           0.06586  -0.09231   0.02173   0.45397
           A1          -0.02434  -0.02999   0.00500  -0.01726   0.27469
           A2           0.05970   0.01198  -0.02939   0.02871   0.04671
           A3          -0.02250   0.02409   0.00097  -0.06211   0.01632
           A4           0.04422   0.01862  -0.03259   0.04783  -0.09235
           A5           0.04304   0.00354   0.04649   0.01787  -0.08066
           A6           0.00036  -0.05638  -0.01137  -0.07222   0.04358
           D1          -0.02874  -0.00215  -0.00602  -0.01203   0.03299
           D2           0.03280  -0.01468   0.04666   0.03772  -0.03982
           D3           0.03593  -0.01205   0.05733   0.03808  -0.02171
           D4           0.00313   0.00263   0.01067   0.00037   0.01811
                          A2        A3        A4        A5        A6
           A2           0.28237
           A3          -0.01717   0.20629
           A4          -0.06845   0.09459   0.19909
           A5           0.09814   0.00462  -0.01912   0.22413
           A6          -0.03451  -0.01515  -0.03069  -0.10491   0.25090
           D1          -0.00153   0.00935  -0.00526  -0.01689  -0.00362
           D2           0.07821  -0.03622  -0.02314  -0.02724   0.02847
           D3           0.08669   0.00949   0.00337  -0.02239   0.02359
           D4           0.00848   0.04572   0.02652   0.00485  -0.00488
                          D1        D2        D3        D4
           D1           0.01602
           D2          -0.01507   0.11329
           D3          -0.00477   0.07634   0.11273
           D4           0.01029  -0.01573   0.01518   0.05212
 ITU=  1  1  1  0  0 -1  0 -1  0  0  0  0  1  1  1
     Eigenvalues ---    0.00721   0.05225   0.21410   0.26435   0.26955
     Eigenvalues ---    0.33277   0.39418   0.48600   0.59697
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18
 RFO step:  Lambda=-1.38552356D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.15307    0.02100   -0.17407
 Iteration  1 RMS(Cart)=  0.00155930 RMS(Int)=  0.00003375
 Iteration  2 RMS(Cart)=  0.00001101 RMS(Int)=  0.00000680
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000680
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.01260  -0.00025   0.00086   0.00023   0.00110   3.01370
    R2        3.16204  -0.00029  -0.00009  -0.00079  -0.00088   3.16116
    R3        3.16047  -0.00007   0.00014  -0.00007   0.00007   3.16053
    R4        3.01413  -0.00038   0.00003  -0.00018  -0.00014   3.01399
    A1        1.52507   0.00029  -0.00065  -0.00047  -0.00113   1.52394
    A2        1.52813  -0.00034   0.00004  -0.00149  -0.00145   1.52668
    A3        1.77791   0.00020   0.00004   0.00160   0.00164   1.77955
    A4        2.99409  -0.00005  -0.00019  -0.00084  -0.00105   2.99304
    A5        1.52241  -0.00017   0.00053   0.00006   0.00060   1.52302
    A6        1.52190   0.00018  -0.00020   0.00093   0.00075   1.52264
    D1       -0.92895   0.00018   0.00420   0.01228   0.01648  -0.91247
    D2       -1.51382  -0.00024   0.00056   0.00057   0.00113  -1.51270
    D3        1.51685  -0.00032   0.00000  -0.00142  -0.00142   1.51542
    D4        3.03067  -0.00008  -0.00056  -0.00199  -0.00255   3.02812
         Item               Value     Threshold  Converged?
 Maximum Force            0.000383     0.000450     YES
 RMS     Force            0.000239     0.000300     YES
 Maximum Displacement     0.002862     0.001800     NO 
 RMS     Displacement     0.001560     0.001200     NO 
 Predicted change in Energy=-2.191969D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.507056    0.690824   -0.283317
      2          9           0       -1.750530   -0.152124    0.251969
      3          9           0       -0.288826    1.219004    1.288851
      4          9           0       -0.723785   -0.066045   -1.758909
      5          9           0        0.705875   -0.314141   -0.033007
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.594779   0.000000
     3  F    1.672815   2.256479   0.000000
     4  F    1.672482   2.259479   3.336073   0.000000
     5  F    1.594933   2.478181   2.255498   2.254821   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.000483   -0.000692    0.390530
      2          9           0        0.003494   -1.240362   -0.612726
      3          9           0        1.667747    0.003954    0.266841
      4          9           0       -1.668324   -0.000173    0.266023
      5          9           0       -0.002059    1.237812   -0.614415
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      6.3005606      3.9608397      3.0804763
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       292.7983984037 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  3.48D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000239    0.000006    0.000115 Ang=  -0.03 deg.
 Keep R1 ints in memory in canonical form, NReq=5933369.
 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) =  -797.459522127     A.U. after    8 cycles
            NFock=  8  Conv=0.67D-08     -V/T= 2.0052
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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           0.000410575   -0.000290817    0.000435901
      2        9           0.000362538    0.000073539   -0.000487042
      3        9          -0.000099475    0.000025908   -0.000118980
      4        9          -0.000377358   -0.000055016    0.000186283
      5        9          -0.000296281    0.000246385   -0.000016163
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000487042 RMS     0.000279381

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000485025 RMS     0.000232740
 Search for a local minimum.
 Step number  21 out of a maximum of   24
 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    9    8   11   10   13
                                                     12   14   16   17   18
                                                     19   20   21
 DE= -2.84D-06 DEPred=-2.19D-06 R= 1.30D+00
 TightC=F SS=  1.41D+00  RLast= 1.71D-02 DXNew= 4.3025D-01 5.1215D-02
 Trust test= 1.30D+00 RLast= 1.71D-02 DXMaxT set to 2.56D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.48394
           R2           0.04073   0.34660
           R3           0.00567   0.00113   0.38010
           R4           0.07638  -0.11318   0.02249   0.44193
           A1          -0.02454  -0.01958   0.00127  -0.00542   0.25270
           A2           0.05528  -0.01331  -0.03286   0.00367   0.07178
           A3           0.03332   0.02870   0.02302  -0.03497  -0.00343
           A4           0.04334   0.01576  -0.03322   0.04476  -0.08978
           A5           0.03810  -0.00429   0.05368   0.00671  -0.07159
           A6          -0.00239  -0.05948  -0.02657  -0.06644   0.03995
           D1          -0.01356   0.00401  -0.00397   0.00212   0.02489
           D2           0.03966  -0.03166   0.04736   0.02505  -0.02837
           D3           0.03830  -0.02314   0.06158   0.02489  -0.00946
           D4          -0.00136   0.00852   0.01423  -0.00016   0.01892
                          A2        A3        A4        A5        A6
           A2           0.23750
           A3           0.01210   0.21794
           A4          -0.06981   0.10035   0.19538
           A5           0.08011   0.01944  -0.01731   0.21671
           A6          -0.03022  -0.01948  -0.03232  -0.10725   0.25799
           D1           0.01512   0.01138  -0.00370  -0.00829  -0.00893
           D2           0.05783  -0.02189  -0.02575  -0.03397   0.03186
           D3           0.06480   0.02604   0.00089  -0.02787   0.02190
           D4           0.00697   0.04793   0.02664   0.00610  -0.00996
                          D1        D2        D3        D4
           D1           0.01000
           D2          -0.00455   0.10437
           D3           0.00366   0.06681   0.10454
           D4           0.00821  -0.01635   0.01651   0.05407
 ITU=  1  1  1  1  0  0 -1  0 -1  0  0  0  0  1  1
     Eigenvalues ---    0.00458   0.05431   0.19210   0.24453   0.27588
     Eigenvalues ---    0.33967   0.41977   0.49775   0.59747
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18
 RFO step:  Lambda=-1.24661627D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.93000   -0.83929   -0.34061    0.24989
 Iteration  1 RMS(Cart)=  0.00145742 RMS(Int)=  0.00001309
 Iteration  2 RMS(Cart)=  0.00000607 RMS(Int)=  0.00001174
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001174
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.01370  -0.00049   0.00033  -0.00047  -0.00014   3.01355
    R2        3.16116  -0.00012  -0.00053  -0.00043  -0.00095   3.16021
    R3        3.16053  -0.00009   0.00023  -0.00017   0.00007   3.16060
    R4        3.01399  -0.00038  -0.00009  -0.00114  -0.00123   3.01276
    A1        1.52394   0.00027  -0.00038   0.00027  -0.00010   1.52384
    A2        1.52668  -0.00031  -0.00136  -0.00079  -0.00214   1.52454
    A3        1.77955  -0.00005   0.00069  -0.00154  -0.00084   1.77871
    A4        2.99304  -0.00004  -0.00003   0.00028   0.00022   2.99326
    A5        1.52302  -0.00013   0.00028   0.00107   0.00135   1.52437
    A6        1.52264   0.00011   0.00143  -0.00040   0.00102   1.52366
    D1       -0.91247   0.00011   0.01444   0.00584   0.02028  -0.89219
    D2       -1.51270  -0.00025   0.00037  -0.00060  -0.00024  -1.51294
    D3        1.51542  -0.00029  -0.00112  -0.00080  -0.00192   1.51351
    D4        3.02812  -0.00004  -0.00150  -0.00020  -0.00168   3.02644
         Item               Value     Threshold  Converged?
 Maximum Force            0.000485     0.000450     NO 
 RMS     Force            0.000233     0.000300     YES
 Maximum Displacement     0.002855     0.001800     NO 
 RMS     Displacement     0.001459     0.001200     NO 
 Predicted change in Energy=-1.827914D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.505730    0.690952   -0.283087
      2          9           0       -1.749335   -0.152416    0.251010
      3          9           0       -0.289740    1.219456    1.288743
      4          9           0       -0.725296   -0.065791   -1.758365
      5          9           0        0.705779   -0.314683   -0.032713
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.594704   0.000000
     3  F    1.672310   2.255956   0.000000
     4  F    1.672517   2.256933   3.335631   0.000000
     5  F    1.594284   2.476774   2.256299   2.255614   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000033    0.000121    0.390571
      2          9           0        0.001292   -1.238761   -0.613546
      3          9           0        1.667746    0.001197    0.266667
      4          9           0       -1.667885   -0.000663    0.266630
      5          9           0       -0.001213    1.238012   -0.614099
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      6.3044247      3.9611810      3.0822508
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       292.8568217374 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  3.48D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000332   -0.000194    0.000438 Ang=  -0.07 deg.
 Keep R1 ints in memory in canonical form, NReq=5933369.
 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) =  -797.459524395     A.U. after    8 cycles
            NFock=  8  Conv=0.91D-08     -V/T= 2.0052
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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          -0.000166903   -0.000242515    0.000045558
      2        9           0.000225931    0.000145996   -0.000202451
      3        9           0.000054815    0.000015808    0.000076518
      4        9          -0.000092892   -0.000006994    0.000019094
      5        9          -0.000020951    0.000087705    0.000061281
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000242515 RMS     0.000124400

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000321202 RMS     0.000114520
 Search for a local minimum.
 Step number  22 out of a maximum of   24
 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    9    8   11   10   13
                                                     12   14   16   17   18
                                                     19   20   21   22
 DE= -2.27D-06 DEPred=-1.83D-06 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 2.07D-02 DXNew= 4.3025D-01 6.2112D-02
 Trust test= 1.24D+00 RLast= 2.07D-02 DXMaxT set to 2.56D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.44429
           R2           0.02393   0.35188
           R3          -0.00521  -0.00227   0.37873
           R4           0.02879  -0.11173   0.01012   0.42226
           A1          -0.00928  -0.02517  -0.01211   0.00911   0.24629
           A2           0.02415  -0.00706  -0.02750  -0.01565   0.08070
           A3           0.00836   0.03793   0.01362  -0.03520  -0.00880
           A4           0.03580   0.01014  -0.03782   0.03672  -0.08599
           A5           0.03578  -0.00977   0.05846  -0.00554  -0.07459
           A6          -0.01218  -0.05388  -0.03652  -0.05581   0.04347
           D1          -0.00025   0.00244  -0.00075   0.00472   0.02184
           D2           0.01065  -0.03081   0.05201   0.00303  -0.02210
           D3           0.01067  -0.02145   0.06834   0.00363  -0.00607
           D4           0.00003   0.00936   0.01633   0.00060   0.01603
                          A2        A3        A4        A5        A6
           A2           0.21808
           A3           0.01847   0.19398
           A4          -0.07238   0.09980   0.19058
           A5           0.07804   0.01496  -0.01756   0.22366
           A6          -0.03348  -0.01540  -0.02962  -0.11656   0.26711
           D1           0.01617   0.00926  -0.00036  -0.00313  -0.01558
           D2           0.04501  -0.02350  -0.03172  -0.03491   0.03030
           D3           0.05350   0.02922  -0.00540  -0.02938   0.01934
           D4           0.00849   0.05272   0.02632   0.00553  -0.01095
                          D1        D2        D3        D4
           D1           0.00985
           D2          -0.00068   0.09568
           D3           0.00803   0.05985   0.10067
           D4           0.00870  -0.01462   0.01961   0.05544
 ITU=  1  1  1  1  1  0  0 -1  0 -1  0  0  0  0  1
     Eigenvalues ---    0.00493   0.04113   0.18556   0.24882   0.26944
     Eigenvalues ---    0.33389   0.43139   0.49602   0.51626
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-2.89599751D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.03000    0.20765   -0.38895   -0.03728    0.18859
 Iteration  1 RMS(Cart)=  0.00050048 RMS(Int)=  0.00000287
 Iteration  2 RMS(Cart)=  0.00000019 RMS(Int)=  0.00000282
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.01355  -0.00032  -0.00065  -0.00025  -0.00091   3.01265
    R2        3.16021   0.00008  -0.00013   0.00041   0.00028   3.16049
    R3        3.16060   0.00000  -0.00011   0.00007  -0.00004   3.16056
    R4        3.01276  -0.00006  -0.00010   0.00009  -0.00002   3.01274
    A1        1.52384   0.00008   0.00042  -0.00020   0.00023   1.52407
    A2        1.52454  -0.00009  -0.00045  -0.00006  -0.00052   1.52403
    A3        1.77871   0.00007   0.00029   0.00011   0.00040   1.77911
    A4        2.99326  -0.00001   0.00000  -0.00019  -0.00019   2.99307
    A5        1.52437  -0.00014  -0.00037   0.00006  -0.00031   1.52406
    A6        1.52366   0.00014   0.00045  -0.00003   0.00041   1.52408
    D1       -0.89219   0.00001   0.00022   0.00124   0.00146  -0.89073
    D2       -1.51294  -0.00005  -0.00034   0.00020  -0.00014  -1.51308
    D3        1.51351  -0.00007  -0.00039  -0.00008  -0.00046   1.51304
    D4        3.02644  -0.00002  -0.00005  -0.00027  -0.00032   3.02612
         Item               Value     Threshold  Converged?
 Maximum Force            0.000321     0.000450     YES
 RMS     Force            0.000115     0.000300     YES
 Maximum Displacement     0.001074     0.001800     YES
 RMS     Displacement     0.000500     0.001200     YES
 Predicted change in Energy=-2.241414D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5947         -DE/DX =   -0.0003              !
 ! R2    R(1,3)                  1.6723         -DE/DX =    0.0001              !
 ! R3    R(1,4)                  1.6725         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.5943         -DE/DX =   -0.0001              !
 ! A1    A(2,1,3)               87.3096         -DE/DX =    0.0001              !
 ! A2    A(2,1,4)               87.3498         -DE/DX =   -0.0001              !
 ! A3    A(2,1,5)              101.9124         -DE/DX =    0.0001              !
 ! A4    A(3,1,4)              171.5011         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)               87.3399         -DE/DX =   -0.0001              !
 ! A6    A(4,1,5)               87.2995         -DE/DX =    0.0001              !
 ! D1    D(2,1,4,3)            -51.1187         -DE/DX =    0.0                 !
 ! D2    D(2,1,5,3)            -86.685          -DE/DX =   -0.0001              !
 ! D3    D(2,1,5,4)             86.7176         -DE/DX =   -0.0001              !
 ! D4    D(3,1,5,4)            173.4025         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.505730    0.690952   -0.283087
      2          9           0       -1.749335   -0.152416    0.251010
      3          9           0       -0.289740    1.219456    1.288743
      4          9           0       -0.725296   -0.065791   -1.758365
      5          9           0        0.705779   -0.314683   -0.032713
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.594704   0.000000
     3  F    1.672310   2.255956   0.000000
     4  F    1.672517   2.256933   3.335631   0.000000
     5  F    1.594284   2.476774   2.256299   2.255614   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000033    0.000121    0.390571
      2          9           0        0.001292   -1.238761   -0.613546
      3          9           0        1.667746    0.001197    0.266667
      4          9           0       -1.667885   -0.000663    0.266630
      5          9           0       -0.001213    1.238012   -0.614099
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      6.3044247      3.9611810      3.0822508

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

            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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -89.19358 -24.77402 -24.77392 -24.70223 -24.70215
 Alpha  occ. eigenvalues --   -8.21384  -6.17946  -6.17806  -6.17181  -1.32209
 Alpha  occ. eigenvalues --   -1.26031  -1.19450  -1.17974  -0.78963  -0.61586
 Alpha  occ. eigenvalues --   -0.59429  -0.57938  -0.50823  -0.49109  -0.47590
 Alpha  occ. eigenvalues --   -0.47345  -0.42577  -0.41715  -0.40579  -0.39776
 Alpha  occ. eigenvalues --   -0.34281
 Alpha virt. eigenvalues --   -0.07953  -0.00776   0.05873   0.25353   0.29949
 Alpha virt. eigenvalues --    0.30264   0.30589   0.54170   0.56898   0.57817
 Alpha virt. eigenvalues --    0.80838   0.84312   1.07954   1.09460   1.10542
 Alpha virt. eigenvalues --    1.12452   1.12695   1.17991   1.18742   1.19760
 Alpha virt. eigenvalues --    1.29229   1.30480   1.34385   1.41905   1.44843
 Alpha virt. eigenvalues --    1.45636   1.73013   1.73331   1.73729   1.74133
 Alpha virt. eigenvalues --    1.76650   1.79790   1.80384   1.83026   1.84569
 Alpha virt. eigenvalues --    1.85305   1.96413   1.97138   1.98574   1.99012
 Alpha virt. eigenvalues --    1.99597   2.03678   2.04296   2.14828   2.37952
 Alpha virt. eigenvalues --    2.42486   2.72756   2.80275   3.77382   3.89093
 Alpha virt. eigenvalues --    4.08401   4.37811   4.90058
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                           O         O         O         O         O
     Eigenvalues --   -89.19358 -24.77402 -24.77392 -24.70223 -24.70215
   1 1   S  1S          0.99613   0.00001   0.00001   0.00000   0.00000
   2        2S          0.01486   0.00003   0.00003   0.00002   0.00002
   3        2PX         0.00000   0.00000   0.00000  -0.00010   0.00010
   4        2PY         0.00000  -0.00011   0.00011   0.00000   0.00000
   5        2PZ        -0.00016   0.00007   0.00007   0.00001   0.00001
   6        3S         -0.02391  -0.00014  -0.00014  -0.00056  -0.00056
   7        3PX         0.00000   0.00000   0.00000   0.00019  -0.00019
   8        3PY         0.00000   0.00042  -0.00042   0.00000   0.00000
   9        3PZ         0.00014  -0.00025  -0.00025  -0.00003  -0.00003
  10        4S          0.00194  -0.00172  -0.00171  -0.00079  -0.00078
  11        4PX         0.00000   0.00000   0.00000  -0.00115   0.00117
  12        4PY         0.00000  -0.00039   0.00039   0.00000   0.00000
  13        4PZ         0.00032   0.00084   0.00084   0.00022   0.00022
  14        5XX         0.00850   0.00010   0.00011   0.00081   0.00080
  15        5YY         0.00854   0.00049   0.00049   0.00018   0.00018
  16        5ZZ         0.00854   0.00040   0.00040   0.00019   0.00018
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000  -0.00005   0.00005
  19        5YZ         0.00000  -0.00040   0.00040   0.00000   0.00000
  20 2   F  1S         -0.00002   0.00089   0.99293  -0.00004  -0.00004
  21        2S         -0.00010  -0.00029   0.01924  -0.00009  -0.00008
  22        2PX         0.00000   0.00000   0.00000   0.00001  -0.00001
  23        2PY        -0.00003   0.00000   0.00051   0.00000   0.00000
  24        2PZ        -0.00001   0.00001   0.00043   0.00000   0.00000
  25        3S          0.00066   0.00121   0.01648   0.00047   0.00046
  26        3PX         0.00000   0.00000   0.00000  -0.00003   0.00003
  27        3PY         0.00025   0.00018  -0.00006   0.00003   0.00003
  28        3PZ         0.00013   0.00007  -0.00016   0.00000   0.00000
  29        4XX        -0.00006  -0.00019  -0.00830  -0.00017  -0.00017
  30        4YY        -0.00015  -0.00025  -0.00848  -0.00009  -0.00008
  31        4ZZ        -0.00014  -0.00019  -0.00844  -0.00007  -0.00007
  32        4XY         0.00000   0.00000   0.00000  -0.00008   0.00008
  33        4XZ         0.00000   0.00000   0.00000  -0.00005   0.00005
  34        4YZ        -0.00012   0.00004  -0.00019  -0.00003  -0.00003
  35 3   F  1S          0.00000  -0.00003  -0.00003   0.99291  -0.00542
  36        2S          0.00004  -0.00017  -0.00017   0.01921   0.00037
  37        2PX        -0.00001   0.00001   0.00001  -0.00048  -0.00005
  38        2PY         0.00000   0.00002  -0.00002   0.00000   0.00000
  39        2PZ         0.00001   0.00000   0.00000   0.00003   0.00002
  40        3S          0.00016   0.00077   0.00077   0.01652  -0.00163
  41        3PX        -0.00021  -0.00008  -0.00008  -0.00005   0.00025
  42        3PY         0.00000  -0.00009   0.00009   0.00000   0.00000
  43        3PZ        -0.00003   0.00000   0.00000  -0.00002  -0.00009
  44        4XX        -0.00010  -0.00017  -0.00017  -0.00852   0.00028
  45        4YY         0.00004  -0.00018  -0.00018  -0.00832   0.00042
  46        4ZZ         0.00004  -0.00014  -0.00014  -0.00832   0.00041
  47        4XY         0.00000   0.00009  -0.00009   0.00000   0.00000
  48        4XZ         0.00002  -0.00005  -0.00005   0.00002   0.00003
  49        4YZ         0.00000   0.00005  -0.00005   0.00000   0.00000
  50 4   F  1S          0.00000  -0.00003  -0.00003   0.00559   0.99291
  51        2S          0.00004  -0.00017  -0.00017   0.00059   0.01920
  52        2PX         0.00001  -0.00001  -0.00001   0.00005   0.00048
  53        2PY         0.00000   0.00002  -0.00002   0.00000   0.00000
  54        2PZ         0.00001   0.00000   0.00000   0.00002   0.00003
  55        3S          0.00016   0.00078   0.00077  -0.00145   0.01653
  56        3PX         0.00021   0.00008   0.00008  -0.00025   0.00005
  57        3PY         0.00000  -0.00009   0.00009   0.00000   0.00000
  58        3PZ        -0.00003   0.00000   0.00000  -0.00009  -0.00002
  59        4XX        -0.00010  -0.00017  -0.00017   0.00019  -0.00853
  60        4YY         0.00004  -0.00018  -0.00018   0.00032  -0.00833
  61        4ZZ         0.00004  -0.00015  -0.00014   0.00032  -0.00833
  62        4XY         0.00000  -0.00009   0.00009   0.00000   0.00000
  63        4XZ        -0.00002   0.00005   0.00005  -0.00003  -0.00002
  64        4YZ         0.00000   0.00005  -0.00005   0.00000   0.00000
  65 5   F  1S         -0.00002   0.99293  -0.00100  -0.00004  -0.00004
  66        2S         -0.00010   0.01924  -0.00033  -0.00009  -0.00009
  67        2PX         0.00000   0.00000   0.00000   0.00001  -0.00001
  68        2PY         0.00003  -0.00051   0.00000   0.00000   0.00000
  69        2PZ        -0.00001   0.00043   0.00000   0.00000   0.00000
  70        3S          0.00066   0.01648   0.00118   0.00047   0.00046
  71        3PX         0.00000   0.00000   0.00000  -0.00003   0.00003
  72        3PY        -0.00025   0.00006  -0.00018  -0.00003  -0.00003
  73        3PZ         0.00013  -0.00017   0.00007   0.00000   0.00000
  74        4XX        -0.00006  -0.00830  -0.00017  -0.00017  -0.00017
  75        4YY        -0.00015  -0.00848  -0.00023  -0.00009  -0.00009
  76        4ZZ        -0.00014  -0.00844  -0.00017  -0.00007  -0.00007
  77        4XY         0.00000   0.00000   0.00000   0.00008  -0.00008
  78        4XZ         0.00000   0.00000   0.00000  -0.00005   0.00005
  79        4YZ         0.00012   0.00019  -0.00004   0.00003   0.00003
                           6         7         8         9        10
                           O         O         O         O         O
     Eigenvalues --    -8.21384  -6.17946  -6.17806  -6.17181  -1.32209
   1 1   S  1S         -0.27997   0.00000   0.00000  -0.00566   0.03192
   2        2S          1.02288  -0.00001   0.00000   0.02153  -0.14256
   3        2PX         0.00000  -0.00104   0.99099  -0.00012  -0.00002
   4        2PY         0.00000   0.99102   0.00104   0.00025  -0.00014
   5        2PZ        -0.01922  -0.00025   0.00012   0.99130   0.04736
   6        3S          0.06801   0.00000   0.00000  -0.00064   0.28278
   7        3PX         0.00000  -0.00003   0.03124   0.00000   0.00005
   8        3PY         0.00000   0.03126   0.00003   0.00001   0.00027
   9        3PZ        -0.00358  -0.00001   0.00000   0.02912  -0.09512
  10        4S         -0.00893   0.00000   0.00000  -0.00744   0.00579
  11        4PX         0.00000   0.00001  -0.00425   0.00000   0.00000
  12        4PY         0.00000  -0.00593  -0.00001   0.00000  -0.00001
  13        4PZ        -0.00067   0.00000   0.00000  -0.00333   0.01373
  14        5XX        -0.01323   0.00000   0.00000   0.00213  -0.01001
  15        5YY        -0.01373   0.00000   0.00000   0.00025   0.00602
  16        5ZZ        -0.01461   0.00000   0.00000  -0.00214  -0.00374
  17        5XY         0.00000   0.00000   0.00000   0.00000  -0.00003
  18        5XZ         0.00000   0.00000  -0.00218   0.00000   0.00000
  19        5YZ         0.00000  -0.00439   0.00000   0.00000  -0.00012
  20 2   F  1S          0.00008   0.00005   0.00000  -0.00033  -0.13296
  21        2S          0.00089  -0.00089   0.00000  -0.00260   0.29577
  22        2PX         0.00000   0.00000   0.00004   0.00000  -0.00005
  23        2PY         0.00023  -0.00024   0.00000  -0.00041   0.05692
  24        2PZ         0.00015  -0.00023   0.00000  -0.00010   0.04173
  25        3S         -0.00334   0.00292   0.00000   0.00915   0.27491
  26        3PX         0.00000   0.00000  -0.00067   0.00000  -0.00003
  27        3PY        -0.00227   0.00286   0.00000   0.00339   0.03382
  28        3PZ        -0.00158   0.00272   0.00000   0.00153   0.02398
  29        4XX         0.00069  -0.00056   0.00000  -0.00181   0.00297
  30        4YY         0.00001   0.00009   0.00000  -0.00052   0.01634
  31        4ZZ         0.00036   0.00052   0.00000  -0.00214   0.01146
  32        4XY         0.00000   0.00000  -0.00076   0.00000  -0.00002
  33        4XZ         0.00000   0.00000  -0.00060   0.00000  -0.00001
  34        4YZ        -0.00045   0.00107   0.00000   0.00022   0.01106
  35 3   F  1S         -0.00001   0.00000   0.00010  -0.00013  -0.05386
  36        2S          0.00031   0.00000   0.00139  -0.00074   0.11937
  37        2PX        -0.00016   0.00000  -0.00036  -0.00001  -0.03419
  38        2PY         0.00000   0.00000   0.00000   0.00000  -0.00001
  39        2PZ         0.00001   0.00000   0.00003   0.00007  -0.00301
  40        3S         -0.00104   0.00000  -0.00454   0.00308   0.10704
  41        3PX         0.00216   0.00000   0.00401  -0.00048  -0.01768
  42        3PY         0.00000  -0.00023   0.00000   0.00000  -0.00001
  43        3PZ        -0.00004   0.00000  -0.00030  -0.00050  -0.00200
  44        4XX        -0.00086   0.00000  -0.00065  -0.00057   0.00984
  45        4YY         0.00026   0.00000   0.00100  -0.00048   0.00270
  46        4ZZ         0.00024   0.00000   0.00099  -0.00049   0.00249
  47        4XY         0.00000   0.00073   0.00000   0.00000   0.00001
  48        4XZ         0.00000   0.00000   0.00004   0.00074  -0.00034
  49        4YZ         0.00000  -0.00013   0.00000   0.00000   0.00000
  50 4   F  1S         -0.00001   0.00000  -0.00010  -0.00013  -0.05378
  51        2S          0.00031   0.00000  -0.00139  -0.00074   0.11919
  52        2PX         0.00016   0.00000  -0.00036   0.00001   0.03414
  53        2PY         0.00000   0.00000   0.00000   0.00000   0.00004
  54        2PZ         0.00001   0.00000  -0.00003   0.00007  -0.00301
  55        3S         -0.00104   0.00000   0.00454   0.00308   0.10688
  56        3PX        -0.00216   0.00000   0.00401   0.00047   0.01766
  57        3PY         0.00000  -0.00023   0.00000   0.00000   0.00001
  58        3PZ        -0.00004   0.00000   0.00030  -0.00050  -0.00200
  59        4XX        -0.00086   0.00000   0.00065  -0.00057   0.00983
  60        4YY         0.00026   0.00000  -0.00100  -0.00048   0.00270
  61        4ZZ         0.00024   0.00000  -0.00098  -0.00049   0.00249
  62        4XY         0.00000  -0.00073   0.00000   0.00000   0.00000
  63        4XZ         0.00000   0.00000   0.00004  -0.00074   0.00034
  64        4YZ         0.00000  -0.00013   0.00000   0.00000   0.00000
  65 5   F  1S          0.00008  -0.00005   0.00000  -0.00033  -0.13357
  66        2S          0.00089   0.00089   0.00000  -0.00260   0.29717
  67        2PX         0.00000   0.00000   0.00004   0.00000   0.00006
  68        2PY        -0.00023  -0.00024   0.00000   0.00041  -0.05713
  69        2PZ         0.00015   0.00023   0.00000  -0.00010   0.04197
  70        3S         -0.00334  -0.00292   0.00000   0.00916   0.27612
  71        3PX         0.00000   0.00000  -0.00067   0.00000   0.00004
  72        3PY         0.00228   0.00286   0.00000  -0.00339  -0.03392
  73        3PZ        -0.00159  -0.00272   0.00000   0.00153   0.02410
  74        4XX         0.00069   0.00056   0.00000  -0.00181   0.00300
  75        4YY         0.00001  -0.00008   0.00000  -0.00052   0.01640
  76        4ZZ         0.00036  -0.00052   0.00000  -0.00214   0.01153
  77        4XY         0.00000   0.00000   0.00076   0.00000  -0.00002
  78        4XZ         0.00000   0.00000  -0.00060   0.00000   0.00001
  79        4YZ         0.00045   0.00107   0.00000  -0.00022  -0.01110
                          11        12        13        14        15
                           O         O         O         O         O
     Eigenvalues --    -1.26031  -1.19450  -1.17974  -0.78963  -0.61586
   1 1   S  1S          0.00006   0.00003   0.01072   0.06580  -0.00003
   2        2S         -0.00025  -0.00015  -0.04778  -0.28582   0.00013
   3        2PX        -0.00010  -0.07048   0.00024  -0.00001   0.00027
   4        2PY         0.06531  -0.00008  -0.00002  -0.00001  -0.16408
   5        2PZ         0.00004  -0.00008  -0.01820   0.01740   0.00012
   6        3S          0.00051   0.00030   0.09722   0.71058  -0.00033
   7        3PX         0.00021   0.14542  -0.00051   0.00002  -0.00071
   8        3PY        -0.13155   0.00016   0.00004   0.00003   0.42436
   9        3PZ        -0.00009   0.00015   0.03461  -0.04948  -0.00030
  10        4S          0.00003   0.00005   0.01638   0.07645  -0.00017
  11        4PX         0.00000  -0.00122   0.00000  -0.00001  -0.00002
  12        4PY         0.00611   0.00000   0.00000   0.00000   0.03822
  13        4PZ         0.00002  -0.00001  -0.00112   0.04098  -0.00002
  14        5XX         0.00001   0.00020   0.05102  -0.01873  -0.00004
  15        5YY         0.00002  -0.00011  -0.02764  -0.00534   0.00002
  16        5ZZ        -0.00004  -0.00009  -0.02282  -0.01019   0.00004
  17        5XY         0.00000   0.00001   0.00006  -0.00001   0.00002
  18        5XZ        -0.00006  -0.01106   0.00004   0.00000   0.00010
  19        5YZ         0.04808  -0.00003   0.00000  -0.00002  -0.06690
  20 2   F  1S         -0.16143   0.00040   0.07539   0.06733  -0.04901
  21        2S          0.36555  -0.00090  -0.16884  -0.15613   0.09627
  22        2PX        -0.00004   0.01547  -0.00003  -0.00016   0.00008
  23        2PY         0.04625  -0.00006  -0.01085   0.14516  -0.22767
  24        2PZ         0.04200  -0.00005  -0.00691   0.11601  -0.29145
  25        3S          0.33682  -0.00092  -0.17249  -0.18896   0.19114
  26        3PX        -0.00003   0.00809  -0.00001  -0.00010   0.00003
  27        3PY         0.02685  -0.00006  -0.01122   0.08275  -0.12924
  28        3PZ         0.02391  -0.00005  -0.00773   0.06181  -0.17318
  29        4XX         0.00591   0.00000   0.00021  -0.00595  -0.00282
  30        4YY         0.01676  -0.00003  -0.00642   0.00516  -0.00956
  31        4ZZ         0.01315  -0.00002  -0.00450   0.00120  -0.01492
  32        4XY        -0.00001   0.00078   0.00000  -0.00001   0.00000
  33        4XZ        -0.00001   0.00045   0.00000  -0.00001   0.00001
  34        4YZ         0.00954  -0.00002  -0.00357   0.00872  -0.01295
  35 3   F  1S         -0.00023  -0.16043  -0.14672   0.06031  -0.00008
  36        2S          0.00052   0.35479   0.32531  -0.12979   0.00017
  37        2PX        -0.00011  -0.05337  -0.04419  -0.11854   0.00035
  38        2PY        -0.00860  -0.00003  -0.00002  -0.00007   0.08523
  39        2PZ         0.00000   0.00257   0.00599   0.00927  -0.00006
  40        3S          0.00047   0.34799   0.32315  -0.18270   0.00029
  41        3PX        -0.00006  -0.03551  -0.03164  -0.06388   0.00020
  42        3PY        -0.00384  -0.00002  -0.00002  -0.00004   0.05283
  43        3PZ         0.00000   0.00131   0.00324   0.00314  -0.00003
  44        4XX         0.00004   0.02152   0.01679   0.01032  -0.00002
  45        4YY         0.00001   0.00425   0.00380  -0.00014  -0.00001
  46        4ZZ         0.00001   0.00378   0.00346   0.00043   0.00000
  47        4XY        -0.00001   0.00001   0.00001   0.00001  -0.00545
  48        4XZ         0.00000  -0.00066  -0.00038  -0.00099   0.00000
  49        4YZ         0.00062   0.00000   0.00000   0.00000   0.00092
  50 4   F  1S         -0.00007   0.15939  -0.14789   0.06029   0.00003
  51        2S          0.00015  -0.35248   0.32789  -0.12974  -0.00007
  52        2PX         0.00004  -0.05304   0.04456   0.11845   0.00013
  53        2PY        -0.00859  -0.00002   0.00002   0.00005   0.08513
  54        2PZ         0.00001  -0.00252   0.00601   0.00927  -0.00006
  55        3S          0.00016  -0.34573   0.32569  -0.18264  -0.00008
  56        3PX         0.00003  -0.03528   0.03189   0.06384   0.00007
  57        3PY        -0.00384  -0.00001   0.00002   0.00001   0.05276
  58        3PZ         0.00000  -0.00128   0.00325   0.00313  -0.00004
  59        4XX         0.00001  -0.02140   0.01695   0.01032   0.00000
  60        4YY         0.00000  -0.00421   0.00383  -0.00014   0.00000
  61        4ZZ         0.00000  -0.00375   0.00348   0.00044   0.00000
  62        4XY         0.00001  -0.00001   0.00001   0.00000   0.00545
  63        4XZ         0.00000  -0.00066   0.00039   0.00099   0.00000
  64        4YZ         0.00062   0.00000   0.00000   0.00000   0.00092
  65 5   F  1S          0.16094   0.00022   0.07531   0.06739   0.04901
  66        2S         -0.36448  -0.00049  -0.16864  -0.15625  -0.09626
  67        2PX        -0.00004   0.01550  -0.00008   0.00016   0.00012
  68        2PY         0.04604   0.00005   0.01083  -0.14529  -0.22762
  69        2PZ        -0.04191  -0.00002  -0.00690   0.11626   0.29190
  70        3S         -0.33576  -0.00050  -0.17230  -0.18916  -0.19117
  71        3PX        -0.00003   0.00810  -0.00005   0.00009   0.00006
  72        3PY         0.02671   0.00004   0.01121  -0.08280  -0.12918
  73        3PZ        -0.02384  -0.00002  -0.00772   0.06193   0.17344
  74        4XX        -0.00590   0.00000   0.00021  -0.00596   0.00282
  75        4YY        -0.01670  -0.00002  -0.00641   0.00516   0.00954
  76        4ZZ        -0.01312  -0.00001  -0.00450   0.00122   0.01494
  77        4XY         0.00001  -0.00077   0.00001  -0.00001   0.00000
  78        4XZ        -0.00001   0.00045  -0.00001   0.00001   0.00001
  79        4YZ         0.00951   0.00001   0.00357  -0.00874  -0.01296
                          16        17        18        19        20
                           O         O         O         O         O
     Eigenvalues --    -0.59429  -0.57938  -0.50823  -0.49109  -0.47590
   1 1   S  1S          0.00000   0.01790   0.00001  -0.00892   0.00002
   2        2S          0.00000  -0.08082  -0.00005   0.04205  -0.00009
   3        2PX        -0.16386   0.00007   0.00020   0.00004   0.06269
   4        2PY        -0.00028  -0.00011   0.00001   0.00006   0.00003
   5        2PZ        -0.00008  -0.16190  -0.00002   0.04375  -0.00009
   6        3S          0.00000   0.19427   0.00005  -0.08994   0.00021
   7        3PX         0.42852  -0.00019  -0.00054  -0.00009  -0.16811
   8        3PY         0.00073   0.00030  -0.00004  -0.00017  -0.00009
   9        3PZ         0.00020   0.42087   0.00006  -0.11307   0.00023
  10        4S          0.00001   0.09882   0.00022  -0.09800   0.00019
  11        4PX         0.02143  -0.00001  -0.00003   0.00004   0.01975
  12        4PY         0.00009   0.00012   0.00003   0.00018   0.00024
  13        4PZ         0.00003   0.09960  -0.00005   0.03882  -0.00002
  14        5XX         0.00006   0.03512  -0.00013  -0.07790   0.00009
  15        5YY        -0.00002   0.01269   0.00009   0.09955  -0.00010
  16        5ZZ        -0.00004  -0.06743   0.00002  -0.01977   0.00001
  17        5XY         0.00006   0.00002   0.08653  -0.00015  -0.00015
  18        5XZ        -0.04351   0.00004  -0.00009  -0.00008  -0.06288
  19        5YZ        -0.00009   0.00000   0.00002   0.00008   0.00006
  20 2   F  1S         -0.00005  -0.02219   0.00000   0.00478   0.00000
  21        2S          0.00011   0.04058   0.00003  -0.01655  -0.00001
  22        2PX         0.20548   0.00014  -0.39576   0.00021   0.33470
  23        2PY        -0.00015  -0.30984  -0.00026  -0.03233   0.00112
  24        2PZ        -0.00028   0.06200  -0.00014   0.40723  -0.00096
  25        3S          0.00021   0.09699  -0.00009   0.01365   0.00006
  26        3PX         0.13687   0.00008  -0.28563   0.00016   0.24165
  27        3PY        -0.00009  -0.20043  -0.00020  -0.02681   0.00078
  28        3PZ        -0.00017   0.05480  -0.00011   0.28954  -0.00066
  29        4XX        -0.00002  -0.00221   0.00004  -0.00559  -0.00002
  30        4YY         0.00000  -0.02379   0.00000  -0.01110   0.00006
  31        4ZZ        -0.00001   0.00724   0.00001   0.01449  -0.00006
  32        4XY         0.01125   0.00002  -0.01583   0.00002   0.01418
  33        4XZ         0.00803   0.00000  -0.01575  -0.00001   0.00754
  34        4YZ        -0.00001  -0.00264  -0.00002   0.01268   0.00000
  35 3   F  1S          0.05172   0.01464  -0.00005  -0.01622  -0.00906
  36        2S         -0.11417  -0.02927   0.00010   0.02239   0.00860
  37        2PX        -0.29913  -0.08299   0.00044   0.20169   0.18608
  38        2PY        -0.00005   0.00003   0.20581   0.00009  -0.00043
  39        2PZ        -0.01274   0.13119  -0.00021  -0.04845  -0.24222
  40        3S         -0.17248  -0.05583   0.00016   0.07980   0.04818
  41        3PX        -0.18255  -0.05115   0.00028   0.12981   0.12486
  42        3PY        -0.00002   0.00002   0.16445   0.00005  -0.00037
  43        3PZ        -0.01729   0.08397  -0.00016  -0.03369  -0.18663
  44        4XX         0.01618   0.00490  -0.00003  -0.01433  -0.01928
  45        4YY        -0.00105   0.00244  -0.00002  -0.00148  -0.00082
  46        4ZZ        -0.00212  -0.00031   0.00000  -0.00696  -0.00352
  47        4XY         0.00000   0.00000  -0.01522  -0.00001   0.00002
  48        4XZ         0.00247  -0.00868   0.00002   0.00236   0.01513
  49        4YZ         0.00000   0.00000  -0.00246   0.00000   0.00002
  50 4   F  1S         -0.05170   0.01468   0.00003  -0.01622   0.00911
  51        2S          0.11413  -0.02938  -0.00003   0.02241  -0.00868
  52        2PX        -0.29886   0.08322   0.00052  -0.20140   0.18657
  53        2PY        -0.00014   0.00016  -0.20556  -0.00006   0.00039
  54        2PZ         0.01282   0.13101   0.00048  -0.04795   0.24213
  55        3S          0.17238  -0.05596  -0.00021   0.07976  -0.04840
  56        3PX        -0.18239   0.05130   0.00035  -0.12961   0.12518
  57        3PY        -0.00009   0.00011  -0.16427  -0.00005   0.00030
  58        3PZ         0.01734   0.08383   0.00036  -0.03331   0.18657
  59        4XX        -0.01616   0.00491   0.00006  -0.01430   0.01931
  60        4YY         0.00106   0.00243   0.00000  -0.00148   0.00082
  61        4ZZ         0.00212  -0.00032   0.00001  -0.00695   0.00354
  62        4XY        -0.00001   0.00001  -0.01521  -0.00001   0.00003
  63        4XZ         0.00247   0.00866   0.00003  -0.00233   0.01512
  64        4YZ         0.00000   0.00000   0.00246   0.00000   0.00001
  65 5   F  1S          0.00002  -0.02217   0.00000   0.00474   0.00000
  66        2S         -0.00004   0.04054   0.00003  -0.01645   0.00003
  67        2PX         0.20606  -0.00043   0.39656   0.00057   0.33360
  68        2PY         0.00021   0.31030   0.00041   0.03449   0.00125
  69        2PZ         0.00021   0.06228  -0.00025   0.40810   0.00012
  70        3S         -0.00007   0.09688  -0.00007   0.01366  -0.00010
  71        3PX         0.13725  -0.00028   0.28621   0.00040   0.24084
  72        3PY         0.00014   0.20073   0.00030   0.02830   0.00087
  73        3PZ         0.00014   0.05499  -0.00018   0.29010   0.00006
  74        4XX         0.00002  -0.00221   0.00004  -0.00558   0.00004
  75        4YY        -0.00003  -0.02382  -0.00001  -0.01121  -0.00006
  76        4ZZ         0.00001   0.00728   0.00000   0.01458   0.00003
  77        4XY        -0.01127   0.00003  -0.01585  -0.00002  -0.01414
  78        4XZ         0.00806  -0.00001   0.01579   0.00003   0.00750
  79        4YZ         0.00000   0.00266   0.00002  -0.01264   0.00003
                          21        22        23        24        25
                           O         O         O         O         O
     Eigenvalues --    -0.47345  -0.42577  -0.41715  -0.40579  -0.39776
   1 1   S  1S          0.00001   0.00663   0.00000   0.00002  -0.00001
   2        2S         -0.00004  -0.03198   0.00000  -0.00007   0.00004
   3        2PX        -0.00013   0.00002  -0.00001  -0.01174   0.00001
   4        2PY        -0.00875  -0.00001  -0.00979   0.00001  -0.00003
   5        2PZ         0.00002  -0.04308   0.00000  -0.00010   0.00004
   6        3S          0.00006   0.07255   0.00000   0.00017  -0.00008
   7        3PX         0.00034  -0.00005   0.00003   0.03816  -0.00002
   8        3PY         0.02133   0.00003   0.02528  -0.00001   0.00006
   9        3PZ        -0.00005   0.11651  -0.00001   0.00027  -0.00010
  10        4S          0.00018   0.06110   0.00001   0.00013  -0.00010
  11        4PX        -0.00019   0.00024  -0.00027  -0.12380   0.00008
  12        4PY         0.11612   0.00008   0.11004  -0.00033   0.00022
  13        4PZ        -0.00027   0.10357  -0.00002   0.00021  -0.00009
  14        5XX         0.00017  -0.07452  -0.00002  -0.00014   0.00011
  15        5YY        -0.00017   0.01701   0.00004   0.00003  -0.00006
  16        5ZZ         0.00002   0.04061  -0.00001   0.00007  -0.00003
  17        5XY         0.00000  -0.00013   0.00004  -0.00003  -0.03352
  18        5XZ         0.00007   0.00006  -0.00015  -0.04225   0.00003
  19        5YZ         0.05261   0.00002   0.02829  -0.00010   0.00005
  20 2   F  1S         -0.00102  -0.00404  -0.00641   0.00001   0.00000
  21        2S         -0.00464   0.01223   0.01884  -0.00004  -0.00001
  22        2PX        -0.00109   0.00037   0.00017  -0.25718  -0.26377
  23        2PY         0.39796   0.17138   0.02742  -0.00017  -0.00030
  24        2PZ        -0.25860  -0.05392   0.16456  -0.00042   0.00015
  25        3S          0.04153   0.02212   0.03780  -0.00004   0.00008
  26        3PX        -0.00077   0.00022   0.00015  -0.15094  -0.16690
  27        3PY         0.27302   0.12864   0.01947  -0.00008  -0.00020
  28        3PZ        -0.17063  -0.04324   0.12094  -0.00032   0.00013
  29        4XX        -0.00402  -0.00605  -0.00557   0.00000   0.00000
  30        4YY         0.01649   0.01158   0.00439   0.00000  -0.00002
  31        4ZZ        -0.01854  -0.00028   0.00924  -0.00002   0.00000
  32        4XY        -0.00005  -0.00001   0.00001  -0.00084  -0.00542
  33        4XZ        -0.00002   0.00001  -0.00001  -0.00497  -0.00223
  34        4YZ         0.00297   0.00198   0.00580  -0.00002   0.00000
  35 3   F  1S          0.00005  -0.00553  -0.00001  -0.00500   0.00000
  36        2S         -0.00005   0.00594  -0.00002  -0.00804   0.00003
  37        2PX        -0.00090   0.24373  -0.00043  -0.13295   0.00010
  38        2PY         0.05392  -0.00011   0.44190  -0.00135  -0.41465
  39        2PZ         0.00031   0.34991  -0.00110  -0.38952   0.00013
  40        3S         -0.00023   0.01848   0.00013   0.07735  -0.00006
  41        3PX        -0.00059   0.17348  -0.00033  -0.10893   0.00008
  42        3PY         0.02893  -0.00010   0.31016  -0.00095  -0.29653
  43        3PZ         0.00026   0.24390  -0.00079  -0.27827   0.00010
  44        4XX         0.00007  -0.01440   0.00001   0.00242   0.00000
  45        4YY         0.00000  -0.00141  -0.00004  -0.01162   0.00003
  46        4ZZ         0.00002   0.00204  -0.00002  -0.01162   0.00001
  47        4XY        -0.00138   0.00000  -0.01648   0.00005   0.01437
  48        4XZ        -0.00002  -0.01352   0.00004   0.01396   0.00000
  49        4YZ         0.00192  -0.00001   0.00161   0.00000  -0.00368
  50 4   F  1S          0.00002  -0.00556   0.00001   0.00498  -0.00001
  51        2S         -0.00002   0.00594   0.00002   0.00806   0.00001
  52        2PX         0.00005  -0.24328  -0.00036  -0.13385   0.00021
  53        2PY         0.05391   0.00043   0.44059  -0.00069   0.41620
  54        2PZ        -0.00055   0.34868   0.00079   0.39068  -0.00063
  55        3S         -0.00011   0.01878  -0.00014  -0.07730   0.00005
  56        3PX         0.00002  -0.17312  -0.00027  -0.10958   0.00016
  57        3PY         0.02892   0.00031   0.30924  -0.00048   0.29761
  58        3PZ        -0.00041   0.24304   0.00057   0.27909  -0.00044
  59        4XX         0.00000  -0.01439  -0.00001  -0.00246   0.00001
  60        4YY         0.00001  -0.00145   0.00003   0.01161   0.00001
  61        4ZZ         0.00001   0.00200   0.00002   0.01163  -0.00001
  62        4XY         0.00138   0.00002   0.01643  -0.00003   0.01442
  63        4XZ        -0.00003   0.01347   0.00003   0.01400  -0.00002
  64        4YZ         0.00192   0.00001   0.00159   0.00000   0.00368
  65 5   F  1S          0.00104  -0.00405   0.00642  -0.00003   0.00002
  66        2S          0.00464   0.01226  -0.01889   0.00009  -0.00008
  67        2PX        -0.00121   0.00074  -0.00098  -0.25678   0.26393
  68        2PY         0.39761  -0.17116   0.02726  -0.00067   0.00040
  69        2PZ         0.25659  -0.05366  -0.16445   0.00022  -0.00032
  70        3S         -0.04179   0.02210  -0.03781   0.00013  -0.00008
  71        3PX        -0.00085   0.00046  -0.00061  -0.15067   0.16696
  72        3PY         0.27276  -0.12849   0.01935  -0.00046   0.00028
  73        3PZ         0.16919  -0.04307  -0.12085   0.00016  -0.00023
  74        4XX         0.00405  -0.00605   0.00557  -0.00003   0.00002
  75        4YY        -0.01642   0.01158  -0.00439   0.00004  -0.00003
  76        4ZZ         0.01849  -0.00026  -0.00925   0.00002  -0.00003
  77        4XY         0.00006  -0.00003   0.00002   0.00083  -0.00543
  78        4XZ        -0.00002   0.00001  -0.00003  -0.00498   0.00224
  79        4YZ         0.00305  -0.00199   0.00580  -0.00002   0.00002
                          26        27        28        29        30
                           O         V         V         V         V
     Eigenvalues --    -0.34281  -0.07953  -0.00776   0.05873   0.25353
   1 1   S  1S          0.03358  -0.00004   0.05101   0.00002  -0.04725
   2        2S         -0.15990   0.00015  -0.19100  -0.00009  -0.00990
   3        2PX        -0.00001   0.00007   0.00011  -0.27692   0.00006
   4        2PY        -0.00002  -0.24502  -0.00012  -0.00011   0.00025
   5        2PZ        -0.13178  -0.00015   0.21187   0.00008   0.16826
   6        3S          0.36417  -0.00062   0.75975   0.00029  -1.33425
   7        3PX         0.00002  -0.00019  -0.00033   0.87227  -0.00021
   8        3PY         0.00007   0.74051   0.00035   0.00035  -0.00100
   9        3PZ         0.36755   0.00046  -0.66939  -0.00026  -0.66324
  10        4S          0.37376   0.00016   0.09599   0.00027   2.26029
  11        4PX         0.00004  -0.00036  -0.00018   0.71074   0.00039
  12        4PY         0.00002   0.60096   0.00083   0.00000   0.00145
  13        4PZ         0.05214   0.00006  -0.42514  -0.00020   0.22200
  14        5XX        -0.09870   0.00000   0.00370  -0.00004  -0.05556
  15        5YY         0.01343   0.00010  -0.04910   0.00000  -0.08553
  16        5ZZ         0.04290  -0.00006   0.01368   0.00004   0.09125
  17        5XY        -0.00006   0.00000   0.00013  -0.00005   0.00016
  18        5XZ         0.00001  -0.00011  -0.00001   0.04116   0.00001
  19        5YZ         0.00000   0.13788   0.00026  -0.00008   0.00008
  20 2   F  1S          0.00829  -0.04083   0.04460   0.00005   0.03592
  21        2S         -0.00789   0.03130  -0.10165  -0.00003  -0.08294
  22        2PX         0.00003  -0.00022   0.00043  -0.11932   0.00013
  23        2PY        -0.01726   0.08086  -0.30933  -0.00025  -0.05529
  24        2PZ        -0.13423   0.24234  -0.11055  -0.00016   0.02093
  25        3S         -0.07287   0.40512  -0.28643  -0.00058  -0.36580
  26        3PX         0.00004  -0.00022   0.00037  -0.14060   0.00014
  27        3PY        -0.02056   0.10169  -0.28531  -0.00031  -0.14758
  28        3PZ        -0.10978   0.23288  -0.10919  -0.00020  -0.11838
  29        4XX         0.00497  -0.02467   0.00002   0.00001   0.00211
  30        4YY         0.00174  -0.02592   0.01298   0.00006   0.00687
  31        4ZZ         0.00274  -0.03915  -0.00357   0.00005  -0.01944
  32        4XY         0.00001   0.00000  -0.00002   0.00456  -0.00002
  33        4XZ         0.00000   0.00001  -0.00001   0.00710   0.00001
  34        4YZ        -0.00590   0.00167   0.00015   0.00001  -0.03195
  35 3   F  1S          0.00979   0.00001   0.01678   0.06130   0.02935
  36        2S         -0.00748  -0.00001  -0.04515  -0.09861  -0.00424
  37        2PX         0.27204   0.00011   0.17182   0.30475  -0.05059
  38        2PY         0.00004  -0.15374  -0.00005   0.00023  -0.00015
  39        2PZ        -0.27846  -0.00007   0.09498  -0.07520   0.01217
  40        3S         -0.10187  -0.00008  -0.07814  -0.50034  -0.42794
  41        3PX         0.21686   0.00014   0.14523   0.34143   0.13193
  42        3PY         0.00004  -0.15637  -0.00008   0.00029  -0.00005
  43        3PZ        -0.20417  -0.00004   0.09216  -0.04540  -0.01617
  44        4XX        -0.00257   0.00000   0.00496   0.01601  -0.01032
  45        4YY         0.00798   0.00001  -0.00560   0.01942   0.03399
  46        4ZZ         0.00988   0.00001  -0.00525   0.02188   0.04053
  47        4XY         0.00000  -0.00185   0.00001   0.00000  -0.00003
  48        4XZ         0.00500  -0.00001   0.00525  -0.00654   0.01454
  49        4YZ         0.00000   0.00732   0.00001  -0.00001   0.00002
  50 4   F  1S          0.00978  -0.00002   0.01682  -0.06127   0.02933
  51        2S         -0.00747   0.00008  -0.04521   0.09856  -0.00431
  52        2PX        -0.27215   0.00034  -0.17206   0.30463   0.05044
  53        2PY        -0.00011  -0.15373  -0.00010   0.00010   0.00007
  54        2PZ        -0.27862  -0.00009   0.09491   0.07526   0.01217
  55        3S         -0.10177  -0.00002  -0.07840   0.50006  -0.42749
  56        3PX        -0.21694   0.00028  -0.14547   0.34127  -0.13197
  57        3PY        -0.00009  -0.15635  -0.00015   0.00017  -0.00017
  58        3PZ        -0.20429  -0.00008   0.09210   0.04546  -0.01618
  59        4XX        -0.00258   0.00002   0.00496  -0.01601  -0.01035
  60        4YY         0.00798   0.00002  -0.00559  -0.01942   0.03394
  61        4ZZ         0.00987   0.00001  -0.00524  -0.02187   0.04047
  62        4XY         0.00000   0.00185  -0.00001   0.00001  -0.00008
  63        4XZ        -0.00501   0.00000  -0.00525  -0.00654  -0.01454
  64        4YZ         0.00000   0.00731   0.00001  -0.00001   0.00001
  65 5   F  1S          0.00830   0.04077   0.04470   0.00000   0.03596
  66        2S         -0.00790  -0.03112  -0.10168  -0.00006  -0.08271
  67        2PX        -0.00005  -0.00021  -0.00032  -0.11930  -0.00014
  68        2PY         0.01710   0.08006   0.30935   0.00000   0.05497
  69        2PZ        -0.13413  -0.24219  -0.11112   0.00007   0.02110
  70        3S         -0.07287  -0.40496  -0.28773   0.00022  -0.36707
  71        3PX        -0.00006  -0.00020  -0.00027  -0.14065  -0.00020
  72        3PY         0.02041   0.10098   0.28546  -0.00005   0.14737
  73        3PZ        -0.10971  -0.23279  -0.10981   0.00008  -0.11853
  74        4XX         0.00497   0.02469   0.00010  -0.00001   0.00223
  75        4YY         0.00174   0.02593   0.01308  -0.00004   0.00705
  76        4ZZ         0.00273   0.03918  -0.00345  -0.00005  -0.01937
  77        4XY         0.00001   0.00000  -0.00001  -0.00455  -0.00001
  78        4XZ         0.00000   0.00000   0.00000   0.00710  -0.00002
  79        4YZ         0.00589   0.00168  -0.00015   0.00001   0.03199
                          31        32        33        34        35
                           V         V         V         V         V
     Eigenvalues --     0.29949   0.30264   0.30589   0.54170   0.56898
   1 1   S  1S          0.00006  -0.00005   0.01882   0.00000   0.00000
   2        2S          0.00017  -0.00015   0.05709   0.00005   0.00001
   3        2PX         0.00005   0.21248   0.00062  -0.00006  -0.04762
   4        2PY         0.26145  -0.00016  -0.00041   0.00002  -0.00006
   5        2PZ         0.00003  -0.00055   0.17654   0.00001   0.00000
   6        3S          0.00214  -0.00187   0.72131   0.00029   0.00000
   7        3PX        -0.00028  -0.94168  -0.00277   0.00026   0.23228
   8        3PY        -1.09759   0.00064   0.00165  -0.00007   0.00027
   9        3PZ        -0.00029   0.00245  -0.79005  -0.00008   0.00000
  10        4S         -0.00478   0.00428  -1.63088  -0.00085  -0.00006
  11        4PX         0.00097   1.89124   0.00553  -0.00017  -0.38585
  12        4PY         1.56648  -0.00066  -0.00220   0.00009  -0.00023
  13        4PZ         0.00241  -0.00500   1.70886   0.00049   0.00005
  14        5XX         0.00002   0.00006   0.00643  -0.00089  -0.00001
  15        5YY        -0.00003   0.00030  -0.10072   0.00145  -0.00017
  16        5ZZ         0.00008  -0.00028   0.08077  -0.00057   0.00017
  17        5XY        -0.00004  -0.00001  -0.00002   0.81132  -0.00089
  18        5XZ         0.00025   0.17226   0.00048   0.00090   0.78933
  19        5YZ         0.01267   0.00014   0.00013   0.00002   0.00083
  20 2   F  1S         -0.01881   0.00016  -0.05052  -0.00003  -0.00002
  21        2S         -0.10307   0.00025  -0.01801   0.00019  -0.00008
  22        2PX         0.00009  -0.03857  -0.00016   0.20702   0.21621
  23        2PY        -0.17738   0.00044  -0.06295   0.00031   0.00016
  24        2PZ        -0.07780   0.00043  -0.11085  -0.00012   0.00004
  25        3S          0.55887  -0.00319   0.82459   0.00012   0.00031
  26        3PX        -0.00016  -0.17269  -0.00073  -0.06398  -0.05203
  27        3PY        -0.07222  -0.00058   0.19913   0.00005   0.00001
  28        3PZ         0.04405  -0.00005   0.00105   0.00013   0.00003
  29        4XX        -0.06357   0.00034  -0.06458   0.00016   0.00008
  30        4YY        -0.05996   0.00005  -0.01249  -0.00010  -0.00018
  31        4ZZ        -0.04233   0.00028  -0.07405   0.00007  -0.00009
  32        4XY        -0.00006  -0.04128  -0.00016  -0.05891  -0.07905
  33        4XZ        -0.00005  -0.02360  -0.00008  -0.07913  -0.02224
  34        4YZ         0.03411  -0.00017   0.03562  -0.00003  -0.00002
  35 3   F  1S         -0.00003   0.04368  -0.02573  -0.00002  -0.00699
  36        2S          0.00011   0.08553  -0.00777   0.00015   0.14452
  37        2PX        -0.00011  -0.17847   0.02431   0.00015  -0.01007
  38        2PY        -0.05966  -0.00008   0.00016  -0.23511   0.00028
  39        2PZ        -0.00025  -0.07310  -0.08563  -0.00033  -0.22338
  40        3S          0.00010  -0.87178   0.39243   0.00003  -0.09488
  41        3PX        -0.00021   0.08112  -0.13438  -0.00014  -0.02951
  42        3PY        -0.13255   0.00021   0.00010   0.07684  -0.00014
  43        3PZ        -0.00022  -0.01276  -0.14304   0.00007   0.08614
  44        4XX         0.00001   0.02775   0.00166   0.00017   0.05551
  45        4YY         0.00006   0.08885  -0.03639  -0.00008   0.04360
  46        4ZZ         0.00002   0.09466  -0.03495   0.00002   0.05992
  47        4XY         0.02868  -0.00008   0.00000  -0.10733   0.00014
  48        4XZ        -0.00002  -0.01638   0.02070  -0.00013  -0.10581
  49        4YZ         0.00526  -0.00002   0.00001   0.00352  -0.00006
  50 4   F  1S         -0.00012  -0.04355  -0.02598  -0.00003   0.00699
  51        2S         -0.00003  -0.08547  -0.00825  -0.00005  -0.14451
  52        2PX        -0.00016  -0.17829  -0.02531  -0.00009  -0.01010
  53        2PY        -0.05969  -0.00007  -0.00001   0.23505  -0.00019
  54        2PZ        -0.00007   0.07357  -0.08522   0.00023   0.22332
  55        3S          0.00186   0.86964   0.39745   0.00038   0.09490
  56        3PX         0.00055   0.08051   0.13489   0.00020  -0.02950
  57        3PY        -0.13255   0.00014   0.00021  -0.07687   0.00001
  58        3PZ        -0.00021   0.01360  -0.14295  -0.00014  -0.08616
  59        4XX         0.00000  -0.02775   0.00150   0.00002  -0.05549
  60        4YY        -0.00019  -0.08866  -0.03690  -0.00012  -0.04361
  61        4ZZ        -0.00018  -0.09448  -0.03549  -0.00011  -0.05991
  62        4XY        -0.02866   0.00008   0.00008  -0.10731   0.00011
  63        4XZ        -0.00004  -0.01625  -0.02078  -0.00010  -0.10579
  64        4YZ         0.00526  -0.00002  -0.00003  -0.00352  -0.00003
  65 5   F  1S          0.01854   0.00011  -0.05058  -0.00003   0.00001
  66        2S          0.10331  -0.00007  -0.01843   0.00021   0.00012
  67        2PX         0.00010  -0.03847  -0.00008  -0.20655   0.21684
  68        2PY        -0.17738   0.00002   0.06363  -0.00034   0.00021
  69        2PZ         0.07760   0.00021  -0.11123  -0.00012   0.00006
  70        3S         -0.55530  -0.00147   0.82670   0.00004  -0.00029
  71        3PX        -0.00015  -0.17267  -0.00029   0.06374  -0.05215
  72        3PY        -0.07348   0.00049  -0.19875  -0.00005  -0.00005
  73        3PZ        -0.04361   0.00011   0.00121   0.00013  -0.00004
  74        4XX         0.06336   0.00005  -0.06480   0.00017  -0.00008
  75        4YY         0.05999   0.00003  -0.01274  -0.00009   0.00023
  76        4ZZ         0.04210   0.00017  -0.07418   0.00008   0.00005
  77        4XY         0.00006   0.04130   0.00007  -0.05863   0.07923
  78        4XZ        -0.00006  -0.02366  -0.00005   0.07915  -0.02249
  79        4YZ         0.03391   0.00002  -0.03578   0.00004  -0.00001
                          36        37        38        39        40
                           V         V         V         V         V
     Eigenvalues --     0.57817   0.80838   0.84312   1.07954   1.09460
   1 1   S  1S          0.00130  -0.00001  -0.00364   0.00167  -0.00002
   2        2S          0.01641   0.00006   0.00319   0.00054  -0.00006
   3        2PX         0.00002  -0.00005  -0.00005   0.00001   0.00002
   4        2PY        -0.00001   0.03361   0.00010  -0.00006   0.00000
   5        2PZ        -0.06731  -0.00008  -0.01345  -0.01874  -0.00005
   6        3S          0.08952  -0.00007  -0.09057   0.06355  -0.00064
   7        3PX        -0.00008   0.00013   0.00022  -0.00004  -0.00013
   8        3PY         0.00003  -0.09069  -0.00038   0.00029  -0.00003
   9        3PZ         0.26684   0.00035   0.05049   0.11927   0.00037
  10        4S         -0.26117  -0.00032   0.01899  -0.18076   0.00119
  11        4PX         0.00010   0.00024  -0.00002  -0.00002  -0.00053
  12        4PY        -0.00003  -0.12298  -0.00001  -0.00068  -0.00008
  13        4PZ        -0.09791  -0.00010   0.06599  -0.12150  -0.00043
  14        5XX        -0.03841  -0.00160   0.86860  -0.30783   0.00034
  15        5YY        -0.70306   0.00130  -0.51698   0.20385  -0.00018
  16        5ZZ         0.75568   0.00026  -0.38802   0.05498  -0.00061
  17        5XY         0.00108   0.00000   0.00114   0.00023  -0.46682
  18        5XZ        -0.00017  -0.00085  -0.00003   0.00000   0.00068
  19        5YZ         0.00042   0.89335   0.00168   0.00023   0.00005
  20 2   F  1S         -0.01006   0.01112  -0.01185   0.03200   0.00009
  21        2S          0.08121  -0.60895   0.16799   0.52667   0.00157
  22        2PX         0.00016   0.00002  -0.00014  -0.00050   0.46826
  23        2PY        -0.13439  -0.06734   0.04675  -0.32919  -0.00081
  24        2PZ         0.24333  -0.04214   0.03326  -0.12156   0.00001
  25        3S         -0.02559   0.82609  -0.15160  -1.04916  -0.00328
  26        3PX        -0.00014   0.00021  -0.00010   0.00060  -0.54451
  27        3PY         0.12815  -0.18858   0.10596   0.33234   0.00084
  28        3PZ        -0.03524  -0.15709   0.08987   0.10716  -0.00011
  29        4XX         0.01723  -0.21135   0.11945   0.26022   0.00053
  30        4YY         0.12004  -0.21224   0.03074   0.22381   0.00068
  31        4ZZ        -0.07128  -0.26444   0.01920   0.25055   0.00086
  32        4XY        -0.00013   0.00001   0.00014  -0.00005   0.03588
  33        4XZ         0.00000  -0.00002   0.00007  -0.00009   0.03155
  34        4YZ        -0.03214   0.03909  -0.00394   0.01988  -0.00002
  35 3   F  1S         -0.00337  -0.00002   0.00919  -0.05190  -0.00002
  36        2S          0.05857   0.00084  -0.58333  -0.74858  -0.00018
  37        2PX        -0.00903  -0.00036   0.12528  -0.33850   0.00038
  38        2PY        -0.00016   0.11938   0.00029   0.00023  -0.37101
  39        2PZ         0.02626   0.00013  -0.05784   0.04928   0.00043
  40        3S         -0.04167  -0.00116   0.85011   1.56229   0.00044
  41        3PX        -0.02927  -0.00019   0.14679   0.24475  -0.00052
  42        3PY         0.00004  -0.07291  -0.00005  -0.00027   0.40942
  43        3PZ        -0.00869  -0.00004   0.01395  -0.03279  -0.00046
  44        4XX         0.02398   0.00016  -0.16077  -0.40681  -0.00019
  45        4YY        -0.00884   0.00042  -0.24469  -0.33975  -0.00009
  46        4ZZ         0.04856   0.00033  -0.23933  -0.33140   0.00001
  47        4XY        -0.00005   0.03817   0.00014  -0.00009   0.03525
  48        4XZ         0.00556   0.00004  -0.02646   0.01748   0.00000
  49        4YZ         0.00003   0.04125   0.00007   0.00007  -0.07499
  50 4   F  1S         -0.00337  -0.00004   0.00918  -0.05190   0.00000
  51        2S          0.05863   0.00120  -0.58326  -0.74867  -0.00002
  52        2PX         0.00903   0.00017  -0.12532   0.33847   0.00005
  53        2PY         0.00022   0.11937   0.00021  -0.00017   0.37087
  54        2PZ         0.02616  -0.00005  -0.05786   0.04930  -0.00067
  55        3S         -0.04172  -0.00152   0.85012   1.56240  -0.00023
  56        3PX         0.02927   0.00046  -0.14652  -0.24478  -0.00014
  57        3PY        -0.00007  -0.07291  -0.00025   0.00029  -0.40921
  58        3PZ        -0.00865   0.00006   0.01399  -0.03281   0.00069
  59        4XX         0.02400   0.00034  -0.16071  -0.40687  -0.00003
  60        4YY        -0.00881   0.00046  -0.24466  -0.33979  -0.00007
  61        4ZZ         0.04857   0.00045  -0.23931  -0.33144  -0.00005
  62        4XY        -0.00008  -0.03816  -0.00007  -0.00002   0.03522
  63        4XZ        -0.00552   0.00001   0.02647  -0.01748  -0.00007
  64        4YZ         0.00000   0.04122   0.00006  -0.00014   0.07495
  65 5   F  1S         -0.01006  -0.01110  -0.01188   0.03185   0.00008
  66        2S          0.08114   0.60861   0.17048   0.52421   0.00156
  67        2PX        -0.00026   0.00003   0.00014   0.00052  -0.46916
  68        2PY         0.13467  -0.06694  -0.04691   0.32859   0.00088
  69        2PZ         0.24330   0.04202   0.03334  -0.12083  -0.00002
  70        3S         -0.02545  -0.82551  -0.15512  -1.04396  -0.00322
  71        3PX         0.00016   0.00019   0.00008  -0.00063   0.54575
  72        3PY        -0.12818  -0.18876  -0.10683  -0.33182  -0.00095
  73        3PZ        -0.03509   0.15728   0.09075   0.10648  -0.00003
  74        4XX         0.01720   0.21096   0.12039   0.25915   0.00058
  75        4YY         0.12009   0.21234   0.03168   0.22252   0.00066
  76        4ZZ        -0.07136   0.26445   0.02029   0.24948   0.00085
  77        4XY        -0.00016  -0.00001   0.00013  -0.00005   0.03595
  78        4XZ         0.00001  -0.00003  -0.00005   0.00009  -0.03168
  79        4YZ         0.03198   0.03908   0.00404  -0.01985   0.00002
                          41        42        43        44        45
                           V         V         V         V         V
     Eigenvalues --     1.10542   1.12452   1.12695   1.17991   1.18742
   1 1   S  1S         -0.00002  -0.00004   0.01364  -0.00524   0.00003
   2        2S          0.00004  -0.00005   0.01673   0.00605   0.00000
   3        2PX         0.00000   0.03453   0.00011  -0.00001   0.00029
   4        2PY        -0.03557  -0.00007  -0.00003   0.00013   0.02500
   5        2PZ         0.00000  -0.00009   0.02616  -0.02735   0.00013
   6        3S         -0.00042  -0.00117   0.36846  -0.09781   0.00065
   7        3PX        -0.00006  -0.18879  -0.00059   0.00002  -0.00180
   8        3PY         0.23438   0.00042   0.00028  -0.00079  -0.13713
   9        3PZ        -0.00009   0.00059  -0.17835   0.16601  -0.00078
  10        4S          0.00034   0.00122  -0.42707  -0.15096   0.00010
  11        4PX         0.00084  -0.18423  -0.00060   0.00000   0.00395
  12        4PY        -0.42991  -0.00006  -0.00016  -0.00248  -0.40174
  13        4PZ         0.00038   0.00027  -0.06572  -0.04869   0.00066
  14        5XX         0.00059   0.00016  -0.05787  -0.08193   0.00045
  15        5YY        -0.00005   0.00009  -0.04906  -0.26558   0.00150
  16        5ZZ        -0.00040  -0.00107   0.34408   0.22744  -0.00122
  17        5XY        -0.00002   0.00060  -0.00071  -0.00001   0.00001
  18        5XZ        -0.00090   0.41605   0.00130  -0.00004  -0.00115
  19        5YZ         0.32264   0.00026   0.00031   0.00187   0.29855
  20 2   F  1S          0.05771   0.00006  -0.00856  -0.00196   0.02797
  21        2S          0.80786   0.00132  -0.24075   0.01272   0.25048
  22        2PX         0.00072  -0.39609  -0.00088   0.00027  -0.00055
  23        2PY        -0.28103  -0.00237   0.45525   0.12372   0.28366
  24        2PZ        -0.43899  -0.00053  -0.01818  -0.49068  -0.17482
  25        3S         -1.76016  -0.00246   0.45829   0.01867  -0.69571
  26        3PX        -0.00081   0.48886   0.00118  -0.00043   0.00047
  27        3PY         0.24935   0.00309  -0.59633  -0.10658  -0.43983
  28        3PZ         0.41603   0.00079   0.00297   0.64315   0.08342
  29        4XX         0.38842   0.00103  -0.13333   0.11332  -0.04042
  30        4YY         0.40859   0.00028  -0.04302   0.02435   0.22918
  31        4ZZ         0.35710   0.00061  -0.14748  -0.10237   0.16504
  32        4XY        -0.00001  -0.01705  -0.00015   0.00019  -0.00026
  33        4XZ         0.00005  -0.03010  -0.00012   0.00009  -0.00001
  34        4YZ         0.00922  -0.00023   0.05621  -0.03664   0.01110
  35 3   F  1S          0.00008   0.00585  -0.03371  -0.00469   0.00027
  36        2S          0.00085   0.24242  -0.46402  -0.04269   0.00453
  37        2PX         0.00024   0.28804  -0.33569   0.12330   0.00232
  38        2PY         0.10968   0.00159  -0.00060  -0.00271  -0.50729
  39        2PZ        -0.00063   0.34396  -0.10864   0.33705  -0.00295
  40        3S         -0.00212  -0.36016   1.00840   0.12017  -0.00985
  41        3PX         0.00000  -0.38371   0.32642  -0.18416  -0.00241
  42        3PY        -0.08067  -0.00179   0.00065   0.00328   0.61356
  43        3PZ         0.00064  -0.38300   0.12939  -0.37116   0.00329
  44        4XX         0.00057   0.05467  -0.22437  -0.03810   0.00174
  45        4YY         0.00036   0.14284  -0.22277   0.02458   0.00193
  46        4ZZ         0.00039   0.12414  -0.23928  -0.03546   0.00228
  47        4XY         0.00931  -0.00004   0.00008  -0.00023  -0.03529
  48        4XZ         0.00008  -0.04109  -0.01678   0.02010   0.00023
  49        4YZ        -0.01920   0.00012  -0.00012  -0.00036  -0.05285
  50 4   F  1S          0.00007  -0.00564  -0.03375  -0.00468  -0.00025
  51        2S          0.00123  -0.23969  -0.46562  -0.04249  -0.00457
  52        2PX        -0.00099   0.28582   0.33747  -0.12344   0.00364
  53        2PY         0.10971   0.00053   0.00097  -0.00248  -0.50735
  54        2PZ         0.00057  -0.34313  -0.11081   0.33714  -0.00023
  55        3S         -0.00228   0.35424   1.01077   0.11978   0.00975
  56        3PX         0.00097  -0.38148  -0.32878   0.18430  -0.00428
  57        3PY        -0.08069  -0.00052  -0.00102   0.00302   0.61360
  58        3PZ        -0.00067   0.38198   0.13181  -0.37124   0.00018
  59        4XX         0.00056  -0.05336  -0.22477  -0.03803  -0.00150
  60        4YY         0.00056  -0.14149  -0.22369   0.02466  -0.00250
  61        4ZZ         0.00060  -0.12271  -0.24008  -0.03536  -0.00205
  62        4XY        -0.00931  -0.00014  -0.00001   0.00026   0.03530
  63        4XZ         0.00015  -0.04115   0.01651  -0.02010   0.00035
  64        4YZ        -0.01920   0.00002   0.00016  -0.00030  -0.05286
  65 5   F  1S         -0.05778  -0.00001  -0.00859  -0.00230  -0.02799
  66        2S         -0.80846   0.00018  -0.24095   0.00943  -0.25142
  67        2PX         0.00065  -0.39508  -0.00164  -0.00011  -0.00038
  68        2PY        -0.28108   0.00047  -0.45583  -0.12130   0.28462
  69        2PZ         0.43959   0.00049  -0.01735  -0.48903   0.17995
  70        3S          1.76161  -0.00033   0.45882   0.02754   0.69742
  71        3PX        -0.00073   0.48773   0.00193   0.00023   0.00026
  72        3PY         0.24921  -0.00066   0.59714   0.10255  -0.44070
  73        3PZ        -0.41655  -0.00059   0.00193   0.64281  -0.08999
  74        4XX        -0.38873  -0.00012  -0.13365   0.11360   0.03906
  75        4YY        -0.40890  -0.00001  -0.04314   0.02177  -0.22977
  76        4ZZ        -0.35737   0.00027  -0.14755  -0.10457  -0.16435
  77        4XY         0.00002   0.01698  -0.00002   0.00016   0.00024
  78        4XZ         0.00004  -0.03006  -0.00008  -0.00007   0.00002
  79        4YZ         0.00933   0.00012  -0.05628   0.03671   0.01064
                          46        47        48        49        50
                           V         V         V         V         V
     Eigenvalues --     1.19760   1.29229   1.30480   1.34385   1.41905
   1 1   S  1S          0.00000  -0.00662   0.00001  -0.00001   0.00000
   2        2S         -0.00001  -0.01353   0.00005   0.00002   0.00001
   3        2PX         0.05056  -0.00001  -0.00001  -0.00002   0.02429
   4        2PY        -0.00009   0.00000   0.00796  -0.00001  -0.00009
   5        2PZ        -0.00001  -0.01877   0.00002  -0.00002   0.00000
   6        3S         -0.00001  -0.19610   0.00025  -0.00013   0.00003
   7        3PX        -0.31783   0.00002  -0.00001   0.00015  -0.17910
   8        3PY         0.00045  -0.00001  -0.01811   0.00004   0.00069
   9        3PZ         0.00004   0.17219  -0.00021   0.00016   0.00000
  10        4S         -0.00006   0.13496  -0.00069  -0.00036  -0.00013
  11        4PX         0.63006  -0.00018   0.00133  -0.00031   0.75151
  12        4PY         0.00260  -0.00139  -0.91160   0.00004   0.00130
  13        4PZ        -0.00010  -0.59461   0.00118  -0.00055   0.00005
  14        5XX        -0.00003  -0.17747   0.00021  -0.00035  -0.00003
  15        5YY        -0.00009  -0.09813   0.00031  -0.00007   0.00002
  16        5ZZ         0.00001   0.13624  -0.00026   0.00022   0.00001
  17        5XY        -0.00021   0.00016  -0.00002  -0.06700  -0.00001
  18        5XZ        -0.24831   0.00002  -0.00015   0.00002  -0.02327
  19        5YZ        -0.00174   0.00036   0.29194  -0.00006  -0.00056
  20 2   F  1S         -0.00016   0.01030   0.05291  -0.00001  -0.00010
  21        2S         -0.00152   0.08149   0.53644  -0.00019  -0.00173
  22        2PX         0.01873   0.00036   0.00029  -0.38990   0.45606
  23        2PY        -0.00141  -0.04540  -0.38750  -0.00022  -0.00025
  24        2PZ         0.00105  -0.27930   0.39621  -0.00025  -0.00052
  25        3S          0.00400  -0.30859  -1.42270   0.00037   0.00363
  26        3PX        -0.08938  -0.00037  -0.00025   0.51302  -0.69668
  27        3PY         0.00216   0.01934   0.38070   0.00030   0.00055
  28        3PZ        -0.00060   0.39593  -0.65948   0.00041   0.00101
  29        4XX         0.00007   0.01568   0.17335  -0.00001  -0.00048
  30        4YY        -0.00125   0.09270   0.25096  -0.00007  -0.00075
  31        4ZZ        -0.00092   0.02284   0.34549  -0.00017  -0.00077
  32        4XY         0.01198  -0.00014  -0.00009  -0.04829   0.18184
  33        4XZ         0.03663   0.00019  -0.00021  -0.07015   0.07658
  34        4YZ        -0.00001  -0.10299   0.05096  -0.00008  -0.00035
  35 3   F  1S          0.04202  -0.00466   0.00002  -0.00003   0.01643
  36        2S          0.69776  -0.04676   0.00031  -0.00046   0.20441
  37        2PX         0.41674   0.13559   0.00012   0.00070   0.18829
  38        2PY         0.00283   0.00023  -0.23731  -0.49602  -0.00043
  39        2PZ        -0.36406  -0.54581   0.00086  -0.00055   0.33963
  40        3S         -1.53658   0.08467  -0.00071   0.00106  -0.62232
  41        3PX        -0.45780  -0.20807  -0.00015  -0.00104  -0.21156
  42        3PY        -0.00342  -0.00020   0.37461   0.63430   0.00049
  43        3PZ         0.42594   0.72261  -0.00119   0.00077  -0.45851
  44        4XX         0.24451  -0.09131   0.00021  -0.00055  -0.01629
  45        4YY         0.34856   0.03359  -0.00008   0.00021   0.08352
  46        4ZZ         0.34002  -0.00077   0.00024  -0.00020   0.18366
  47        4XY         0.00013  -0.00026  -0.01506   0.14353   0.00039
  48        4XZ         0.07046   0.05227  -0.00006   0.00000  -0.10468
  49        4YZ         0.00030  -0.00015  -0.05297   0.10328   0.00037
  50 4   F  1S         -0.04203  -0.00463  -0.00003   0.00000  -0.01645
  51        2S         -0.69804  -0.04642  -0.00053  -0.00024  -0.20466
  52        2PX         0.41657  -0.13573   0.00041  -0.00092   0.18822
  53        2PY         0.00332  -0.00130  -0.23729   0.49604  -0.00013
  54        2PZ         0.36391  -0.54596   0.00030  -0.00063  -0.33967
  55        3S          1.53712   0.08387   0.00139   0.00033   0.62287
  56        3PX        -0.45750   0.20814  -0.00048   0.00125  -0.21135
  57        3PY        -0.00402   0.00173   0.37455  -0.63428   0.00002
  58        3PZ        -0.42572   0.72275  -0.00043   0.00090   0.45852
  59        4XX        -0.24467  -0.09118  -0.00014  -0.00048   0.01612
  60        4YY        -0.34865   0.03373  -0.00012   0.00018  -0.08363
  61        4ZZ        -0.34013  -0.00061  -0.00039   0.00014  -0.18373
  62        4XY        -0.00008  -0.00018   0.01507   0.14344  -0.00023
  63        4XZ         0.07040  -0.05227   0.00003  -0.00011  -0.10465
  64        4YZ         0.00032   0.00001  -0.05297  -0.10319   0.00013
  65 5   F  1S          0.00015   0.01015  -0.05296   0.00001   0.00010
  66        2S          0.00152   0.07989  -0.53704   0.00000   0.00171
  67        2PX         0.01852  -0.00040   0.00039   0.38939   0.45626
  68        2PY        -0.00146   0.04436  -0.38789   0.00019  -0.00028
  69        2PZ        -0.00119  -0.28018  -0.39477  -0.00017   0.00057
  70        3S         -0.00400  -0.30451   1.42454  -0.00008  -0.00356
  71        3PX        -0.08913   0.00046  -0.00039  -0.51236  -0.69708
  72        3PY         0.00220  -0.01830   0.38111  -0.00020   0.00059
  73        3PZ         0.00081   0.39751   0.65775   0.00025  -0.00108
  74        4XX        -0.00003   0.01508  -0.17348   0.00003   0.00053
  75        4YY         0.00125   0.09211  -0.25131   0.00005   0.00074
  76        4ZZ         0.00089   0.02178  -0.34573  -0.00006   0.00074
  77        4XY        -0.01196  -0.00013   0.00007  -0.04805  -0.18193
  78        4XZ         0.03667  -0.00019  -0.00018   0.07020   0.07674
  79        4YZ         0.00001   0.10306   0.05053   0.00003  -0.00042
                          51        52        53        54        55
                           V         V         V         V         V
     Eigenvalues --     1.44843   1.45636   1.73013   1.73331   1.73729
   1 1   S  1S          0.00000   0.00010   0.00215  -0.00010   0.00000
   2        2S          0.00026   0.05686   0.04147  -0.00189   0.00002
   3        2PX        -0.00002   0.00000   0.00002   0.00008  -0.01624
   4        2PY         0.04431  -0.00021   0.00001   0.00000   0.00004
   5        2PZ        -0.00004  -0.00341  -0.03166   0.00145  -0.00002
   6        3S          0.00092   0.20208   0.17794  -0.00804   0.00012
   7        3PX         0.00012  -0.00006  -0.00010  -0.00022   0.05756
   8        3PY        -0.33414   0.00159   0.00018  -0.00005   0.00041
   9        3PZ         0.00011  -0.01999   0.12539  -0.00569   0.00008
  10        4S         -0.00516  -0.97583  -0.75621   0.03430  -0.00037
  11        4PX         0.00252  -0.00031  -0.00061  -0.00133   0.39735
  12        4PY        -0.17600   0.00120   0.00148  -0.00030   0.00318
  13        4PZ         0.00151   0.26240   0.44292  -0.02027   0.00021
  14        5XX        -0.00182  -0.37007  -0.00558   0.00003  -0.00002
  15        5YY         0.00085   0.14344  -0.05595   0.00289  -0.00001
  16        5ZZ         0.00060   0.14094   0.09809  -0.00465   0.00003
  17        5XY        -0.00003  -0.00030   0.00718   0.14654   0.00161
  18        5XZ        -0.00033   0.00004   0.00017  -0.00010  -0.05260
  19        5YZ         0.19445  -0.00098   0.00029  -0.00005   0.00044
  20 2   F  1S          0.04418  -0.00112  -0.03410   0.00157  -0.00008
  21        2S          0.70162  -0.03407  -0.50227   0.02315  -0.00407
  22        2PX         0.00063   0.00028   0.00202   0.03896   0.01059
  23        2PY         0.27180   0.06661  -0.06538   0.00307  -0.00083
  24        2PZ         0.17595   0.15437   0.00752  -0.00033  -0.00126
  25        3S         -1.47584   0.22427   1.20606  -0.05550   0.00758
  26        3PX        -0.00103  -0.00049  -0.00292  -0.05542  -0.05162
  27        3PY        -0.49289  -0.07004   0.22901  -0.01057   0.00137
  28        3PZ        -0.36310  -0.21632   0.04555  -0.00212   0.00203
  29        4XX         0.13812   0.21172   0.16302  -0.00864  -0.00525
  30        4YY         0.42418  -0.09224  -0.48764   0.02377  -0.00318
  31        4ZZ         0.27954  -0.12227  -0.24281   0.01100   0.00514
  32        4XY        -0.00007   0.00051   0.02672   0.56445   0.19134
  33        4XZ        -0.00006   0.00002  -0.00058  -0.03072  -0.55349
  34        4YZ         0.20087   0.27176   0.05549  -0.00259  -0.00333
  35 3   F  1S         -0.00022  -0.05821  -0.00972   0.00037   0.02083
  36        2S         -0.00260  -0.75414   0.04975  -0.00323   0.28809
  37        2PX         0.00160   0.33916  -0.10256   0.00464  -0.01930
  38        2PY         0.29400  -0.00083  -0.00029  -0.00993   0.00063
  39        2PZ         0.00077   0.00466  -0.02642   0.00144  -0.00748
  40        3S          0.00564   1.71093   0.08761  -0.00161  -0.70638
  41        3PX        -0.00301  -0.66675   0.08962  -0.00432   0.10251
  42        3PY        -0.37745   0.00086  -0.00032   0.00182  -0.00127
  43        3PZ        -0.00117  -0.01954   0.01168  -0.00079   0.00099
  44        4XX        -0.00214  -0.55927   0.19812  -0.01001   0.21113
  45        4YY        -0.00108  -0.20890   0.03073   0.00118  -0.25091
  46        4ZZ        -0.00036  -0.21280  -0.23918   0.00820   0.38068
  47        4XY        -0.20541   0.00060  -0.00104   0.00666  -0.00459
  48        4XZ         0.00008   0.03771   0.47722  -0.02292   0.03478
  49        4YZ        -0.18904   0.00092   0.01982   0.41349   0.00491
  50 4   F  1S         -0.00033  -0.05818  -0.00966   0.00054  -0.02084
  51        2S         -0.00467  -0.75367   0.05067  -0.00166  -0.28804
  52        2PX        -0.00151  -0.33935   0.10266  -0.00471  -0.01923
  53        2PY         0.29413  -0.00161   0.00096   0.00983   0.00098
  54        2PZ        -0.00104   0.00476  -0.02646   0.00090   0.00744
  55        3S          0.01092   1.70972   0.08540  -0.00599   0.70646
  56        3PX         0.00323   0.66678  -0.08998   0.00391   0.10247
  57        3PY        -0.37759   0.00219  -0.00093  -0.00164  -0.00152
  58        3PZ         0.00141  -0.01968   0.01172  -0.00016  -0.00095
  59        4XX        -0.00305  -0.55908   0.19875  -0.00845  -0.21090
  60        4YY        -0.00120  -0.20875   0.03015  -0.00464   0.25051
  61        4ZZ        -0.00154  -0.21261  -0.23820   0.01477  -0.38055
  62        4XY         0.20540  -0.00121   0.00262   0.00629   0.00497
  63        4XZ        -0.00066  -0.03767  -0.47723   0.02171   0.03404
  64        4YZ        -0.18895   0.00092  -0.01980  -0.41320  -0.00386
  65 5   F  1S         -0.04424  -0.00063  -0.03404   0.00155   0.00004
  66        2S         -0.70264  -0.02669  -0.49884   0.02241   0.00357
  67        2PX         0.00074  -0.00038  -0.00202  -0.03902   0.00980
  68        2PY         0.27086  -0.06907   0.06450  -0.00291  -0.00080
  69        2PZ        -0.17445   0.15616   0.00859  -0.00052   0.00123
  70        3S          1.47970   0.20858   1.19978  -0.05409  -0.00638
  71        3PX        -0.00117   0.00067   0.00305   0.05567  -0.05053
  72        3PY        -0.49202   0.07475  -0.22761   0.01031   0.00119
  73        3PZ         0.36129  -0.22016   0.04391  -0.00179  -0.00194
  74        4XX        -0.13641   0.21355   0.16735  -0.00934   0.00551
  75        4YY        -0.42506  -0.08828  -0.48481   0.02326   0.00261
  76        4ZZ        -0.28114  -0.11911  -0.24713   0.01157  -0.00540
  77        4XY         0.00001   0.00049   0.02707   0.56880  -0.18178
  78        4XZ        -0.00004   0.00002   0.00172   0.04055  -0.55412
  79        4YZ         0.19842  -0.27389  -0.05779   0.00311  -0.00343
                          56        57        58        59        60
                           V         V         V         V         V
     Eigenvalues --     1.74133   1.76650   1.79790   1.80384   1.83026
   1 1   S  1S          0.00001   0.00000   0.00000   0.00000   0.00072
   2        2S          0.00018   0.00000   0.00004   0.00002   0.01101
   3        2PX        -0.00004   0.02698   0.00003   0.00005  -0.00001
   4        2PY         0.00043  -0.00005  -0.00002   0.03287  -0.00003
   5        2PZ        -0.00014   0.00001   0.00003   0.00001   0.00418
   6        3S          0.00087  -0.00009   0.00026   0.00000   0.06024
   7        3PX        -0.00005  -0.13133  -0.00011  -0.00028   0.00001
   8        3PY        -0.03912   0.00022   0.00005  -0.09342   0.00007
   9        3PZ         0.00055  -0.00002  -0.00005  -0.00006  -0.00137
  10        4S         -0.00357  -0.00009  -0.00094  -0.00008  -0.23758
  11        4PX        -0.00257  -1.57449  -0.00244  -0.00610   0.00063
  12        4PY        -0.20603  -0.00052  -0.00017   0.05879  -0.00007
  13        4PZ         0.00220  -0.00001   0.00046   0.00006   0.12115
  14        5XX        -0.00009   0.00005  -0.00021   0.00003  -0.00719
  15        5YY        -0.00038   0.00001   0.00013  -0.00010  -0.03764
  16        5ZZ         0.00064  -0.00002  -0.00002   0.00008   0.02860
  17        5XY         0.00001  -0.00004   0.10759   0.00009  -0.00019
  18        5XZ         0.00075   0.25207   0.00034   0.00101  -0.00009
  19        5YZ        -0.05695   0.00079   0.00002  -0.06868   0.00005
  20 2   F  1S          0.00372   0.00000  -0.00003   0.01126  -0.00781
  21        2S          0.26006  -0.00021  -0.00023  -0.17848  -0.12731
  22        2PX        -0.00019  -0.04583   0.01690  -0.00009   0.00010
  23        2PY         0.05284   0.00021  -0.00006  -0.12522  -0.05312
  24        2PZ         0.09163  -0.00046   0.00007   0.03234   0.03518
  25        3S         -0.47616   0.00057   0.00072   0.20577   0.30501
  26        3PX         0.00062   0.22728  -0.01872   0.00076  -0.00025
  27        3PY        -0.08367  -0.00017   0.00019   0.16955   0.10309
  28        3PZ        -0.14193   0.00057  -0.00007  -0.02809  -0.03056
  29        4XX         0.38849  -0.00130  -0.00010  -0.30377  -0.04769
  30        4YY         0.29303  -0.00231  -0.00042   0.57338  -0.01601
  31        4ZZ        -0.47826   0.00344   0.00018  -0.27628  -0.06974
  32        4XY         0.00377   0.30125  -0.19143  -0.00045   0.00116
  33        4XZ        -0.00712  -0.06496   0.60371   0.00143  -0.00242
  34        4YZ         0.19559   0.00040   0.00062  -0.36906  -0.01589
  35 3   F  1S         -0.00017  -0.07366  -0.00012  -0.00027  -0.00417
  36        2S         -0.00231  -1.23243  -0.00200  -0.00455  -0.03441
  37        2PX         0.00011   0.15360   0.00019   0.00047  -0.00866
  38        2PY        -0.05430   0.00016  -0.04213   0.04088   0.00006
  39        2PZ        -0.00087  -0.12925  -0.00010  -0.00042  -0.00934
  40        3S          0.00596   2.87025   0.00475   0.01061   0.11217
  41        3PX        -0.00086  -0.48643  -0.00076  -0.00166  -0.00811
  42        3PY         0.09828  -0.00050   0.04650  -0.05293  -0.00007
  43        3PZ         0.00107   0.20357   0.00013   0.00068   0.00081
  44        4XX        -0.00064  -0.77618  -0.00143  -0.00293  -0.05082
  45        4YY        -0.00423  -0.25675   0.00177  -0.00041   0.57738
  46        4ZZ         0.00225  -0.30749  -0.00249  -0.00151  -0.57588
  47        4XY         0.36794  -0.00237  -0.05379  -0.07856  -0.00047
  48        4XZ         0.00360   0.11436  -0.00121   0.00002  -0.22350
  49        4YZ        -0.02459   0.00093   0.31282  -0.11447  -0.00097
  50 4   F  1S          0.00006   0.07367   0.00010   0.00027  -0.00422
  51        2S          0.00274   1.23238   0.00159   0.00459  -0.03529
  52        2PX         0.00104   0.15370   0.00020   0.00052   0.00857
  53        2PY        -0.05435   0.00009   0.04203   0.04094  -0.00021
  54        2PZ         0.00072   0.12925   0.00022   0.00037  -0.00934
  55        3S         -0.00494  -2.87011  -0.00372  -0.01069   0.11424
  56        3PX        -0.00164  -0.48658  -0.00058  -0.00172   0.00843
  57        3PY         0.09833  -0.00031  -0.04635  -0.05301   0.00025
  58        3PZ        -0.00110  -0.20357  -0.00039  -0.00064   0.00084
  59        4XX         0.00238   0.77616   0.00090   0.00284  -0.05141
  60        4YY         0.00491   0.25674   0.00163   0.00156   0.57642
  61        4ZZ        -0.00497   0.30759  -0.00075   0.00054  -0.57527
  62        4XY        -0.36791   0.00232  -0.05371   0.07845   0.00017
  63        4XZ        -0.00141   0.11468   0.00144   0.00095   0.22332
  64        4YZ        -0.02431   0.00013  -0.31229  -0.11503   0.00083
  65 5   F  1S         -0.00405   0.00000  -0.00002  -0.01127  -0.00778
  66        2S         -0.26461   0.00016  -0.00069   0.17829  -0.12771
  67        2PX        -0.00017  -0.04577  -0.01711  -0.00011   0.00000
  68        2PY         0.05327   0.00022   0.00026  -0.12512   0.05347
  69        2PZ        -0.09156   0.00045   0.00009  -0.03227   0.03534
  70        3S          0.48729  -0.00050   0.00145  -0.20536   0.30552
  71        3PX         0.00059   0.22721   0.01950   0.00078  -0.00001
  72        3PY        -0.08552  -0.00019  -0.00047   0.16942  -0.10354
  73        3PZ         0.14235  -0.00055  -0.00003   0.02803  -0.03071
  74        4XX        -0.38645   0.00114  -0.00058   0.30331  -0.04845
  75        4YY        -0.29767   0.00245   0.00026  -0.57320  -0.01472
  76        4ZZ         0.47559  -0.00341  -0.00023   0.27634  -0.07028
  77        4XY        -0.00420  -0.29928  -0.19199   0.00031   0.00063
  78        4XZ        -0.00717  -0.06309  -0.60235   0.00052   0.00143
  79        4YZ         0.19538   0.00048   0.00004  -0.36815   0.01680
                          61        62        63        64        65
                           V         V         V         V         V
     Eigenvalues --     1.84569   1.85305   1.96413   1.97138   1.98574
   1 1   S  1S         -0.00001   0.00000   0.00292  -0.01075   0.00001
   2        2S          0.00002   0.00002   0.01713  -0.05783   0.00003
   3        2PX        -0.00001   0.00076  -0.00001  -0.00002  -0.01049
   4        2PY         0.02009  -0.00003   0.00023  -0.00009   0.00056
   5        2PZ        -0.00001   0.00000   0.02364  -0.03335   0.00004
   6        3S         -0.00025   0.00007   0.14604  -0.54116   0.00047
   7        3PX        -0.00002  -0.00198  -0.00003   0.00004  -0.01484
   8        3PY        -0.03056   0.00009  -0.00062   0.00038  -0.00155
   9        3PZ        -0.00003   0.00001  -0.05715   0.09564  -0.00014
  10        4S          0.00028  -0.00038  -0.47648   1.56800  -0.00123
  11        4PX         0.00069  -0.38229   0.00026  -0.00033  -0.26682
  12        4PY        -0.29736   0.00000  -0.00015  -0.00010  -0.00045
  13        4PZ        -0.00002   0.00018   0.20746  -0.62543   0.00047
  14        5XX         0.00008  -0.00001  -0.12826   0.06047  -0.00001
  15        5YY         0.00000  -0.00002   0.12386   0.38198  -0.00049
  16        5ZZ         0.00012   0.00003  -0.00922  -0.33094   0.00031
  17        5XY        -0.00014  -0.00008  -0.00082  -0.00138  -0.00001
  18        5XZ        -0.00010   0.03804  -0.00014  -0.00046  -0.49107
  19        5YZ        -0.07592   0.00014   0.00015  -0.00023   0.00036
  20 2   F  1S          0.00958  -0.00002   0.00233   0.02517   0.00025
  21        2S          0.15081  -0.00024  -0.43608   0.68471  -0.00412
  22        2PX         0.00009  -0.02952   0.00137  -0.00026   0.02829
  23        2PY        -0.02973   0.00009  -0.11135   0.03910  -0.00143
  24        2PZ         0.02439  -0.00013  -0.04127   0.05296  -0.00086
  25        3S         -0.36745   0.00072   0.74991  -1.54227   0.00468
  26        3PX        -0.00016   0.07861  -0.00202   0.00053  -0.04322
  27        3PY         0.03954  -0.00004   0.20431  -0.21312   0.00193
  28        3PZ        -0.06591   0.00023   0.06888  -0.16846   0.00103
  29        4XX         0.08524   0.00014   0.39347   0.26541   0.00639
  30        4YY         0.23432  -0.00110  -0.21283   0.64487  -0.00308
  31        4ZZ        -0.14731   0.00061  -0.40478  -0.37664  -0.00373
  32        4XY        -0.00063  -0.20754  -0.00181  -0.00086  -0.35863
  33        4XZ         0.00016   0.29236  -0.00202  -0.00044  -0.21078
  34        4YZ         0.13654   0.00035   0.00018   0.13672   0.00003
  35 3   F  1S          0.00003  -0.01429  -0.02057   0.02237   0.00597
  36        2S          0.00027  -0.27484   0.12390   0.36414  -0.39158
  37        2PX         0.00006   0.03220  -0.10598  -0.02201   0.13240
  38        2PY        -0.05683   0.00002  -0.00013   0.00001  -0.00159
  39        2PZ         0.00009   0.00252  -0.10151  -0.02479  -0.04315
  40        3S         -0.00075   0.63087   0.01266  -0.91071   0.63709
  41        3PX        -0.00002  -0.10191   0.09704   0.16086  -0.21776
  42        3PY         0.10289  -0.00009   0.00021   0.00009   0.00232
  43        3PZ        -0.00014   0.00725   0.13068   0.07384   0.08592
  44        4XX         0.00061  -0.17052   0.06063   0.24690  -0.20055
  45        4YY        -0.00023  -0.55990  -0.20755   0.10607  -0.00046
  46        4ZZ        -0.00003   0.45573   0.07230   0.00999   0.02801
  47        4XY        -0.34238   0.00024  -0.00044  -0.00074  -0.00591
  48        4XZ        -0.00030   0.10993  -0.43144   0.12903  -0.51918
  49        4YZ         0.56930   0.00042   0.00050   0.00075  -0.00456
  50 4   F  1S         -0.00002   0.01427  -0.02061   0.02237  -0.00600
  51        2S         -0.00021   0.27476   0.12393   0.36500   0.39085
  52        2PX         0.00002   0.03226   0.10614   0.02231   0.13230
  53        2PY        -0.05685  -0.00004  -0.00146   0.00024  -0.00207
  54        2PZ        -0.00007  -0.00254  -0.10161  -0.02470   0.04323
  55        3S          0.00055  -0.63055   0.01298  -0.91213  -0.63547
  56        3PX         0.00000  -0.10194  -0.09722  -0.16135  -0.21744
  57        3PY         0.10289   0.00001   0.00206  -0.00040   0.00302
  58        3PZ         0.00011  -0.00725   0.13082   0.07367  -0.08607
  59        4XX        -0.00027   0.17044   0.06045   0.24742   0.20002
  60        4YY         0.00014   0.56102  -0.20777   0.10611   0.00042
  61        4ZZ        -0.00012  -0.45689   0.07245   0.00990  -0.02804
  62        4XY         0.34242  -0.00017   0.00499  -0.00189   0.00710
  63        4XZ        -0.00062   0.11041   0.43171  -0.13003  -0.51910
  64        4YZ         0.56973  -0.00031  -0.00425  -0.00025  -0.00543
  65 5   F  1S         -0.00956   0.00000   0.00212   0.02520  -0.00028
  66        2S         -0.15049  -0.00018  -0.43340   0.68420   0.00315
  67        2PX         0.00008  -0.02949  -0.00114   0.00030   0.02768
  68        2PY        -0.02986   0.00021   0.11019  -0.03873  -0.00142
  69        2PZ        -0.02435   0.00018  -0.04070   0.05287   0.00076
  70        3S          0.36677   0.00025   0.74754  -1.54196  -0.00244
  71        3PX        -0.00015   0.07857   0.00163  -0.00056  -0.04241
  72        3PY         0.03985  -0.00031  -0.20278   0.21251   0.00168
  73        3PZ         0.06581  -0.00024   0.06826  -0.16851  -0.00072
  74        4XX        -0.08507  -0.00020   0.38838   0.26647  -0.00699
  75        4YY        -0.23399   0.00095  -0.21140   0.64474   0.00190
  76        4ZZ         0.14708  -0.00080  -0.40129  -0.37764   0.00475
  77        4XY         0.00045   0.20792  -0.00125  -0.00015   0.35749
  78        4XZ         0.00050   0.29249   0.00169   0.00004  -0.21036
  79        4YZ         0.13670   0.00039   0.00023  -0.13750   0.00020
                          66        67        68        69        70
                           V         V         V         V         V
     Eigenvalues --     1.99012   1.99597   2.03678   2.04296   2.14828
   1 1   S  1S          0.00000  -0.00003  -0.00004   0.00000  -0.03248
   2        2S          0.00000  -0.00014  -0.00013  -0.00002  -0.03744
   3        2PX         0.00005  -0.00025  -0.00164  -0.04948  -0.00003
   4        2PY         0.00002   0.04079  -0.00007  -0.00047  -0.00003
   5        2PZ        -0.00004  -0.00022  -0.00023  -0.00001   0.01448
   6        3S          0.00005  -0.00151  -0.00173  -0.00010  -1.21782
   7        3PX        -0.00013   0.00117   0.00455   0.13896   0.00017
   8        3PY        -0.00005  -0.11394   0.00021   0.00139   0.00017
   9        3PZ         0.00010   0.00061   0.00073   0.00005   0.03502
  10        4S          0.00007   0.00439   0.00447   0.00030   2.25608
  11        4PX        -0.00084   0.00634   0.00989   0.27746   0.00002
  12        4PY        -0.00005  -0.03819   0.00004   0.00063  -0.00028
  13        4PZ         0.00023  -0.00181  -0.00191  -0.00016  -1.20811
  14        5XX        -0.00085   0.00103   0.00119   0.00006   0.09821
  15        5YY         0.00192  -0.00039  -0.00054  -0.00009  -0.22806
  16        5ZZ        -0.00096  -0.00046  -0.00045   0.00003   0.40520
  17        5XY         0.53901  -0.00039   0.07291  -0.00187   0.00094
  18        5XZ        -0.00018   0.00727   0.00151   0.01781  -0.00001
  19        5YZ         0.00007   0.05504  -0.00010  -0.00081   0.00001
  20 2   F  1S          0.00002   0.01999  -0.00003  -0.00020   0.04414
  21        2S         -0.00045  -0.23782   0.00366   0.00252   0.76158
  22        2PX        -0.02856   0.00168   0.20292   0.20229  -0.00029
  23        2PY        -0.00028  -0.09766   0.00098   0.00116   0.04794
  24        2PZ         0.00012  -0.05435   0.00040   0.00053  -0.12293
  25        3S          0.00054   0.20666  -0.00627  -0.00237  -1.96913
  26        3PX         0.06904  -0.00273  -0.29352  -0.34090   0.00078
  27        3PY         0.00048   0.12377  -0.00172  -0.00154  -0.31971
  28        3PZ        -0.00027   0.05573  -0.00061  -0.00050   0.16117
  29        4XX         0.00061   0.41880  -0.00245  -0.00332   0.21165
  30        4YY         0.00133  -0.11984   0.00187   0.00055  -0.03868
  31        4ZZ        -0.00203  -0.27722   0.00236   0.00264   0.52079
  32        4XY         0.26432   0.00101  -0.29945  -0.42893   0.00080
  33        4XZ         0.30199   0.00059  -0.22916  -0.24464  -0.00003
  34        4YZ         0.00006   0.02199   0.00015  -0.00018   0.50972
  35 3   F  1S         -0.00005   0.00027   0.00094   0.02310   0.02365
  36        2S          0.00016   0.00425  -0.00325  -0.09447   0.45720
  37        2PX        -0.00029  -0.00002   0.00435   0.11499  -0.00713
  38        2PY         0.01460  -0.13481   0.14947  -0.00370  -0.00001
  39        2PZ        -0.00035   0.00260   0.00577   0.14830  -0.08992
  40        3S          0.00034  -0.01080  -0.00512  -0.10149  -1.14275
  41        3PX         0.00028   0.00133  -0.00396  -0.11341   0.17305
  42        3PY        -0.04299   0.20073  -0.22335   0.00551   0.00009
  43        3PZ         0.00050  -0.00404  -0.00867  -0.22570   0.23896
  44        4XX        -0.00041   0.00341  -0.00108  -0.01670   0.34262
  45        4YY        -0.00021   0.00213   0.00842   0.18529   0.04034
  46        4ZZ         0.00039  -0.00126  -0.00229  -0.05004   0.00817
  47        4XY         0.49009  -0.45524   0.50742  -0.01277   0.00054
  48        4XZ        -0.00095   0.01479   0.01873   0.45438  -0.16069
  49        4YZ        -0.33390  -0.31924   0.32762  -0.00846  -0.00032
  50 4   F  1S          0.00003   0.00003  -0.00064  -0.02308   0.02366
  51        2S          0.00092  -0.00518   0.00220   0.09443   0.45695
  52        2PX         0.00026  -0.00133   0.00321   0.11490   0.00705
  53        2PY        -0.01481  -0.13500  -0.14907   0.00658  -0.00010
  54        2PZ        -0.00002  -0.00126  -0.00449  -0.14824  -0.08989
  55        3S         -0.00187   0.00903   0.00352   0.10133  -1.14234
  56        3PX        -0.00045   0.00227  -0.00332  -0.11335  -0.17288
  57        3PY         0.04327   0.20096   0.22273  -0.00989   0.00019
  58        3PZ        -0.00003   0.00232   0.00696   0.22562   0.23890
  59        4XX         0.00020  -0.00361  -0.00058   0.01669   0.34279
  60        4YY         0.00047  -0.00008  -0.00482  -0.18521   0.04027
  61        4ZZ         0.00017   0.00101   0.00184   0.05006   0.00808
  62        4XY         0.49075   0.45543   0.50627  -0.02128   0.00076
  63        4XZ        -0.00002   0.00905   0.01397   0.45422   0.16071
  64        4YZ         0.33340  -0.32038  -0.32680   0.01487  -0.00004
  65 5   F  1S         -0.00001  -0.01999   0.00002   0.00021   0.04412
  66        2S         -0.00012   0.24443   0.00297  -0.00214   0.76186
  67        2PX         0.02813   0.00131  -0.18872   0.21606   0.00021
  68        2PY         0.00014  -0.09900  -0.00069   0.00109  -0.04805
  69        2PZ         0.00018   0.05504   0.00023  -0.00053  -0.12292
  70        3S          0.00031  -0.21852  -0.00560   0.00159  -1.96964
  71        3PX        -0.06828  -0.00217   0.26978  -0.36088  -0.00065
  72        3PY        -0.00030   0.12645   0.00136  -0.00137   0.31992
  73        3PZ        -0.00033  -0.05695  -0.00045   0.00049   0.16106
  74        4XX        -0.00003  -0.42318  -0.00139   0.00315   0.21196
  75        4YY         0.00151   0.12407   0.00154  -0.00046  -0.03966
  76        4ZZ        -0.00165   0.28096   0.00161  -0.00228   0.52126
  77        4XY         0.26330  -0.00187  -0.26990   0.44904   0.00064
  78        4XZ        -0.30158   0.00137   0.21271  -0.26079   0.00009
  79        4YZ        -0.00006   0.02164  -0.00020  -0.00028  -0.50914
                          71        72        73        74        75
                           V         V         V         V         V
     Eigenvalues --     2.37952   2.42486   2.72756   2.80275   3.77382
   1 1   S  1S         -0.00013  -0.06674   0.00014   0.01546   0.01094
   2        2S          0.00074   0.35203  -0.00054  -0.08647  -0.02601
   3        2PX        -0.23737   0.00049   0.00024  -0.00011   0.00001
   4        2PY        -0.00013  -0.00022  -0.22380   0.00077  -0.00001
   5        2PZ        -0.00024  -0.13893  -0.00012  -0.10417   0.01190
   6        3S         -0.00261  -1.45524   0.00392   0.48423   0.46266
   7        3PX         1.18646  -0.00255  -0.00127   0.00071  -0.00012
   8        3PY         0.00070   0.00090   1.24176  -0.00457   0.00008
   9        3PZ         0.00121   0.72571   0.00034   0.58208  -0.13530
  10        4S         -0.00385  -1.72014   0.00071   0.00639  -0.58718
  11        4PX         0.26228  -0.00042   0.00001   0.00003   0.00011
  12        4PY         0.00025   0.00046   0.12844  -0.00034  -0.00010
  13        4PZ         0.00160   0.69772   0.00014   0.07245   0.03617
  14        5XX         0.00021   0.18274   0.00295   0.89062  -0.50838
  15        5YY         0.00124   0.46661  -0.00368  -0.88909   0.00601
  16        5ZZ         0.00115   0.49170  -0.00231  -0.71517  -0.04648
  17        5XY         0.00017  -0.00006   0.00002   0.00146  -0.00043
  18        5XZ        -0.18017   0.00034   0.00090  -0.00005   0.00000
  19        5YZ        -0.00015  -0.00077  -0.94650   0.00359  -0.00008
  20 2   F  1S         -0.00004  -0.00766   0.00926   0.02067   0.12885
  21        2S         -0.00216  -0.90969  -0.70050  -0.49435   0.39321
  22        2PX        -0.04737   0.00033   0.00013   0.00002   0.00000
  23        2PY        -0.00047  -0.17801  -0.18687  -0.13794   0.07152
  24        2PZ        -0.00021  -0.08601  -0.15036  -0.10902   0.06514
  25        3S          0.00454   1.89844   1.17009   0.67802  -1.46914
  26        3PX         0.01396  -0.00085  -0.00061  -0.00028  -0.00013
  27        3PY         0.00134   0.64232   0.69532   0.49683  -0.18843
  28        3PZ         0.00060   0.31348   0.60355   0.36850  -0.16442
  29        4XX        -0.00050  -0.42825  -0.38202  -0.11661   0.43222
  30        4YY         0.00000   0.22065   0.28381   0.24368   0.53850
  31        4ZZ        -0.00069  -0.13495   0.10759   0.02391   0.58271
  32        4XY        -0.05031  -0.00078  -0.00071  -0.00034  -0.00020
  33        4XZ        -0.06066  -0.00030  -0.00065  -0.00033   0.00001
  34        4YZ         0.00028   0.26633   0.68189   0.42224  -0.15299
  35 3   F  1S         -0.00523  -0.01538  -0.00001  -0.00773  -0.39968
  36        2S          0.72903  -0.55383   0.00239   0.52966  -0.96620
  37        2PX        -0.29135   0.12268  -0.00091  -0.21400   0.17739
  38        2PY        -0.00022   0.00003  -0.02651  -0.00010   0.00016
  39        2PZ         0.01752   0.01280   0.00000  -0.00205   0.02584
  40        3S         -1.24864   1.22371  -0.00384  -0.78825   4.41009
  41        3PX         0.75480  -0.48249   0.00273   0.64532  -0.49265
  42        3PY         0.00052  -0.00026   0.00975   0.00050  -0.00043
  43        3PZ        -0.04550  -0.07428  -0.00010  -0.03984  -0.04713
  44        4XX        -0.60486   0.28798  -0.00217  -0.54112  -1.35813
  45        4YY         0.40895  -0.31881   0.00121   0.27640  -1.66692
  46        4ZZ         0.40812  -0.27224   0.00140   0.29267  -1.69167
  47        4XY        -0.00076   0.00040   0.03302  -0.00085   0.00030
  48        4XZ         0.02685  -0.00686   0.00041   0.10978   0.01776
  49        4YZ        -0.00006  -0.00021  -0.10737   0.00034   0.00007
  50 4   F  1S          0.00515  -0.01541  -0.00001  -0.00771  -0.39979
  51        2S         -0.73155  -0.55099   0.00191   0.52911  -0.96630
  52        2PX        -0.29196  -0.12156   0.00076   0.21385  -0.17741
  53        2PY        -0.00023   0.00001  -0.02649   0.00029  -0.00016
  54        2PZ        -0.01745   0.01286   0.00006  -0.00204   0.02582
  55        3S          1.25412   1.21883  -0.00311  -0.78736   4.41101
  56        3PX         0.75690   0.47943  -0.00249  -0.64455   0.49255
  57        3PY         0.00050  -0.00005   0.00973  -0.00055   0.00044
  58        3PZ         0.04516  -0.07444  -0.00030  -0.03981  -0.04710
  59        4XX         0.60609   0.28546  -0.00239  -0.54052  -1.35862
  60        4YY        -0.41043  -0.31722   0.00128   0.27619  -1.66731
  61        4ZZ        -0.40940  -0.27065   0.00131   0.29245  -1.69206
  62        4XY         0.00074  -0.00012  -0.03301  -0.00054   0.00029
  63        4XZ         0.02696   0.00672  -0.00056  -0.10974  -0.01775
  64        4YZ        -0.00011   0.00014  -0.10734   0.00055  -0.00012
  65 5   F  1S         -0.00001  -0.00762  -0.00916   0.02078   0.12876
  66        2S         -0.00148  -0.90846   0.69827  -0.49950   0.39331
  67        2PX        -0.04752  -0.00011   0.00013  -0.00007   0.00000
  68        2PY         0.00019   0.17760  -0.18596   0.13914  -0.07148
  69        2PZ        -0.00003  -0.08580   0.14984  -0.11013   0.06520
  70        3S          0.00331   1.89627  -1.16770   0.68645  -1.46865
  71        3PX         0.01416   0.00072  -0.00062   0.00033   0.00007
  72        3PY        -0.00102  -0.64109   0.69293  -0.50194   0.18855
  73        3PZ         0.00036   0.31285  -0.60257   0.37342  -0.16472
  74        4XX        -0.00110  -0.42750   0.38168  -0.11900   0.43176
  75        4YY         0.00067   0.22024  -0.28214   0.24549   0.53832
  76        4ZZ        -0.00003  -0.13455  -0.10850   0.02535   0.58221
  77        4XY         0.05022  -0.00091   0.00071  -0.00034  -0.00018
  78        4XZ        -0.06062   0.00049  -0.00066   0.00031  -0.00003
  79        4YZ        -0.00032  -0.26538   0.68015  -0.42735   0.15317
                          76        77        78        79
                           V         V         V         V
     Eigenvalues --     3.89093   4.08401   4.37811   4.90058
   1 1   S  1S          0.00006   0.15168   0.00000   0.01592
   2        2S         -0.00014  -0.71991  -0.00006   0.11917
   3        2PX         0.00001   0.00003   0.04402   0.00000
   4        2PY        -0.02584   0.00004   0.00005   0.00000
   5        2PZ        -0.00001  -0.06168   0.00001  -0.07645
   6        3S          0.00279   6.21458   0.00004   1.06914
   7        3PX        -0.00031  -0.00020  -0.46789  -0.00010
   8        3PY         0.41251  -0.00042  -0.00044  -0.00043
   9        3PZ        -0.00017   0.33443  -0.00007   0.58892
  10        4S         -0.00119  -0.42904   0.00003  -4.26050
  11        4PX        -0.00032   0.00009  -1.57791  -0.00012
  12        4PY         0.48816  -0.00014  -0.00088   0.00036
  13        4PZ         0.00031  -0.02566  -0.00012   1.91404
  14        5XX        -0.00124  -3.05271  -0.00020  -0.14918
  15        5YY        -0.00106  -2.82147  -0.00005  -0.31477
  16        5ZZ        -0.00078  -2.73755  -0.00006  -0.24924
  17        5XY        -0.00002  -0.00002  -0.00002   0.00024
  18        5XZ         0.00018   0.00001   0.05325   0.00000
  19        5YZ        -0.23723   0.00032   0.00014   0.00016
  20 2   F  1S         -0.43502   0.00623   0.00006  -0.56463
  21        2S         -1.13612  -0.14263   0.00043  -2.22036
  22        2PX         0.00007   0.00003   0.02924   0.00027
  23        2PY        -0.15470  -0.02043   0.00010  -0.21684
  24        2PZ        -0.11445  -0.01997   0.00005  -0.08426
  25        3S          5.00384   0.11271  -0.00102   8.37834
  26        3PX        -0.00028  -0.00021   0.04195  -0.00123
  27        3PY         0.42138   0.18832  -0.00027   1.01658
  28        3PZ         0.36613   0.15020  -0.00018   0.43056
  29        4XX        -1.84921  -0.08303   0.00018  -2.37953
  30        4YY        -1.61465   0.18210   0.00018  -2.08573
  31        4ZZ        -1.71419   0.08110   0.00035  -2.26366
  32        4XY        -0.00021  -0.00031  -0.07721  -0.00041
  33        4XZ        -0.00012  -0.00023  -0.03492  -0.00021
  34        4YZ         0.17377   0.21658  -0.00018   0.12436
  35 3   F  1S         -0.00007   0.02178  -0.50782  -0.18379
  36        2S         -0.00020  -0.15417  -1.63074  -0.71113
  37        2PX         0.00008   0.05912   0.20667   0.01729
  38        2PY        -0.04643   0.00006   0.00015  -0.00005
  39        2PZ         0.00000  -0.00951  -0.03221   0.01622
  40        3S          0.00088   0.01677   6.59692   2.93241
  41        3PX        -0.00022  -0.25397  -0.69044  -0.34048
  42        3PY         0.08404  -0.00020  -0.00049  -0.00004
  43        3PZ         0.00002   0.02454   0.09382  -0.14245
  44        4XX         0.00005   0.40996  -1.88997  -0.68116
  45        4YY        -0.00057  -0.04904  -2.10447  -0.75904
  46        4ZZ        -0.00025  -0.04345  -2.10134  -0.68838
  47        4XY        -0.10501   0.00037   0.00018  -0.00003
  48        4XZ         0.00006  -0.03406  -0.02581  -0.02390
  49        4YZ        -0.12674   0.00002  -0.00001  -0.00005
  50 4   F  1S         -0.00015   0.02175   0.50770  -0.18373
  51        2S         -0.00077  -0.15424   1.63024  -0.71093
  52        2PX        -0.00008  -0.05918   0.20659  -0.01730
  53        2PY        -0.04643  -0.00001   0.00012   0.00018
  54        2PZ         0.00006  -0.00952   0.03222   0.01623
  55        3S          0.00234   0.01714  -6.59517   2.93143
  56        3PX         0.00052   0.25385  -0.69016   0.34048
  57        3PY         0.08400   0.00008  -0.00036  -0.00055
  58        3PZ        -0.00029   0.02454  -0.09382  -0.14246
  59        4XX        -0.00045   0.40967   1.88963  -0.68090
  60        4YY        -0.00059  -0.04916   2.10392  -0.75877
  61        4ZZ        -0.00060  -0.04356   2.10077  -0.68813
  62        4XY         0.10499   0.00019  -0.00015  -0.00039
  63        4XZ        -0.00011   0.03406  -0.02582   0.02386
  64        4YZ        -0.12670   0.00009   0.00003   0.00037
  65 5   F  1S          0.43478   0.00592   0.00005  -0.56498
  66        2S          1.13557  -0.14348   0.00002  -2.22172
  67        2PX         0.00008  -0.00002   0.02932  -0.00026
  68        2PY        -0.15458   0.02041   0.00003   0.21688
  69        2PZ         0.11458  -0.01997  -0.00001  -0.08445
  70        3S         -5.00107   0.11639  -0.00052   8.38356
  71        3PX        -0.00030   0.00020   0.04167   0.00120
  72        3PY         0.42098  -0.18880  -0.00003  -1.01684
  73        3PZ        -0.36652   0.15081   0.00004   0.43154
  74        4XX         1.84816  -0.08435   0.00021  -2.38113
  75        4YY         1.61403   0.18091   0.00025  -2.08706
  76        4ZZ         1.71312   0.08029   0.00013  -2.26482
  77        4XY         0.00022  -0.00032   0.07729  -0.00037
  78        4XZ        -0.00013   0.00023  -0.03510   0.00019
  79        4YZ         0.17395  -0.21695  -0.00010  -0.12469
     Density Matrix:
                           1         2         3         4         5
   1 1   S  1S          2.15546
   2        2S         -0.60594   2.37230
   3        2PX         0.00000  -0.00001   2.03589
   4        2PY         0.00000   0.00000   0.00001   2.02696
   5        2PZ        -0.01185   0.05641   0.00000   0.00000   2.06654
   6        3S          0.06192  -0.51778   0.00002   0.00000  -0.12891
   7        3PX        -0.00001   0.00002  -0.12100  -0.00002   0.00001
   8        3PY         0.00000   0.00000  -0.00002  -0.09535  -0.00002
   9        3PZ         0.03342  -0.15648   0.00001  -0.00002  -0.20720
  10        4S          0.05094  -0.21311   0.00002   0.00000  -0.15615
  11        4PX         0.00000   0.00000  -0.00989   0.00001  -0.00001
  12        4PY         0.00000  -0.00001   0.00000  -0.02767  -0.00002
  13        4PZ         0.01504  -0.06487   0.00000  -0.00001  -0.05533
  14        5XX         0.01733   0.00606  -0.00001   0.00000   0.01551
  15        5YY         0.02359  -0.02291   0.00000   0.00000   0.00200
  16        5ZZ         0.02451  -0.02774   0.00000   0.00000   0.00174
  17        5XY         0.00000   0.00001   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00460  -0.00001   0.00000
  19        5YZ         0.00000   0.00000  -0.00001   0.01806  -0.00001
  20 2   F  1S          0.00153  -0.00592   0.00000  -0.00450  -0.00777
  21        2S         -0.00453   0.01639  -0.00002   0.01402   0.01003
  22        2PX        -0.00001   0.00006  -0.02159  -0.00011  -0.00012
  23        2PY         0.01294  -0.05592  -0.00008   0.07282   0.09727
  24        2PZ         0.00292  -0.00673  -0.00008   0.10200   0.06354
  25        3S         -0.00928   0.04695   0.00001  -0.01449   0.03118
  26        3PX        -0.00001   0.00004  -0.01359  -0.00007  -0.00009
  27        3PY         0.00819  -0.03196  -0.00005   0.04647   0.07016
  28        3PZ        -0.00051   0.00872  -0.00005   0.06599   0.04800
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  43        3PZ        -0.00655   0.03173  -0.01196  -0.00001   0.00156
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  67        2PX         0.00001  -0.00006  -0.02161  -0.00011   0.00011
  68        2PY        -0.01295   0.05597  -0.00008   0.07270  -0.09730
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                           6         7         8         9        10
   6        3S          1.56649
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   8        3PY        -0.00001   0.00005   0.39892
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  27        3PY         0.06501   0.00011  -0.10402  -0.16293  -0.02119
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  41        3PX         0.03326  -0.21681  -0.00020   0.13480   0.13673
  42        3PY        -0.00001  -0.00017   0.06270   0.00005   0.00014
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  57        3PY        -0.00004  -0.00010   0.06269  -0.00001  -0.00012
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  72        3PY        -0.06508   0.00010  -0.10379   0.16288   0.02115
  73        3PZ        -0.01718  -0.00011   0.15435  -0.12126  -0.12377
  74        4XX        -0.00374   0.00000   0.00443   0.00158   0.00281
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                          11        12        13        14        15
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  22        2PX         0.08565   0.00003   0.00008   0.00012  -0.00007
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  25        3S         -0.00002   0.03669   0.00976  -0.00011   0.01897
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  52        2PX         0.02767  -0.00004  -0.06737   0.12664  -0.05691
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  72        3PY        -0.00001   0.05806   0.00983   0.02976   0.00660
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                          16        17        18        19        20
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  22        2PX        -0.00004  -0.05087  -0.03852  -0.00011  -0.00003
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  27        3PY         0.03540  -0.00006  -0.00008   0.04967   0.01079
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  37        2PX         0.05106  -0.00018   0.01504  -0.00001  -0.00538
  38        2PY         0.00002   0.06346   0.00000   0.01841  -0.01140
  39        2PZ        -0.01174   0.00001   0.06449   0.00004  -0.01077
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  42        3PY         0.00002   0.04837   0.00000   0.01313  -0.00780
  43        3PZ        -0.00793   0.00001   0.04850   0.00003  -0.00795
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  52        2PX        -0.05106   0.00015   0.01504   0.00002   0.00538
  53        2PY        -0.00002  -0.06344  -0.00003   0.01841  -0.01138
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  57        3PY        -0.00002  -0.04835  -0.00002   0.01313  -0.00779
  58        3PZ        -0.00793  -0.00001  -0.04849  -0.00004  -0.00794
  59        4XX        -0.00252   0.00001  -0.00034   0.00000   0.00069
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  66        2S          0.00419  -0.00002   0.00002  -0.02283  -0.00094
  67        2PX         0.00004   0.05088  -0.03858  -0.00011   0.00001
  68        2PY        -0.05275   0.00009  -0.00012   0.07829  -0.00824
  69        2PZ        -0.04273  -0.00012   0.00003  -0.02534  -0.01069
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  71        3PX         0.00003   0.03829  -0.02972  -0.00007   0.00001
  72        3PY        -0.03550   0.00006  -0.00008   0.04963  -0.00482
  73        3PZ        -0.03282  -0.00008   0.00002  -0.01447  -0.00834
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                          21        22        23        24        25
  21        2S          0.57229
  22        2PX         0.00006   0.89365
  23        2PY        -0.04027   0.00021   0.72848
  24        2PZ        -0.03365   0.00015  -0.10022   0.77303
  25        3S          0.57365   0.00015  -0.09145  -0.07034   0.61989
  26        3PX         0.00003   0.61002   0.00017   0.00012   0.00009
  27        3PY        -0.02103   0.00018   0.47855  -0.09008  -0.04680
  28        3PZ        -0.01672   0.00013  -0.09098   0.52420  -0.02996
  29        4XX         0.00662  -0.00006  -0.00359  -0.00427   0.00406
  30        4YY         0.01901   0.00001   0.04213  -0.01117   0.01363
  31        4ZZ         0.01493   0.00001  -0.01012   0.03571   0.01078
  32        4XY        -0.00001   0.02996  -0.00002   0.00001  -0.00001
  33        4XZ        -0.00001   0.02456   0.00001  -0.00003  -0.00001
  34        4YZ         0.00919   0.00001   0.01503   0.02309   0.00697
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  36        2S         -0.00182  -0.02612  -0.01222  -0.00868  -0.00155
  37        2PX         0.01999   0.06826   0.07483   0.02496   0.00175
  38        2PY         0.02631   0.05627   0.02759   0.06703   0.06460
  39        2PZ         0.01847   0.03340   0.05341   0.01596   0.07287
  40        3S          0.00588  -0.06769  -0.00875   0.04544   0.02325
  41        3PX         0.01257   0.06344   0.05519   0.00663  -0.00502
  42        3PY         0.01881   0.02656   0.01566   0.05590   0.04340
  43        3PZ         0.01384   0.01138   0.04127   0.01222   0.05244
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  46        4ZZ         0.00027   0.00286   0.00135  -0.00832  -0.00161
  47        4XY        -0.00167   0.00445   0.00049  -0.00153  -0.00345
  48        4XZ        -0.00096   0.00391   0.00011   0.00069  -0.00261
  49        4YZ         0.00067   0.00390   0.00126  -0.00095   0.00104
  50 4   F  1S          0.00022  -0.01284   0.00430  -0.00190  -0.00004
  51        2S         -0.00181   0.02608  -0.01215  -0.00866  -0.00152
  52        2PX        -0.02000   0.06845  -0.07471  -0.02499  -0.00177
  53        2PY         0.02622  -0.05624   0.02744   0.06694   0.06471
  54        2PZ         0.01843  -0.03347   0.05331   0.01598   0.07291
  55        3S          0.00594   0.06770  -0.00860   0.04553   0.02329
  56        3PX        -0.01256   0.06355  -0.05505  -0.00664   0.00502
  57        3PY         0.01875  -0.02652   0.01556   0.05584   0.04348
  58        3PZ         0.01381  -0.01145   0.04121   0.01224   0.05247
  59        4XX        -0.00253   0.00681  -0.00317  -0.00583  -0.00402
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  61        4ZZ         0.00026  -0.00287   0.00134  -0.00832  -0.00162
  62        4XY         0.00166   0.00446  -0.00048   0.00153   0.00345
  63        4XZ         0.00096   0.00392  -0.00010  -0.00069   0.00261
  64        4YZ         0.00067  -0.00389   0.00125  -0.00095   0.00105
  65 5   F  1S         -0.00094  -0.00001   0.00823  -0.01069  -0.00036
  66        2S          0.00002   0.00000  -0.01467   0.00019   0.00635
  67        2PX         0.00000  -0.01256  -0.00014   0.00004  -0.00010
  68        2PY         0.01468  -0.00014   0.12317  -0.01832   0.04992
  69        2PZ         0.00019  -0.00005   0.01836   0.05196   0.11415
  70        3S          0.00636   0.00008  -0.04993   0.11425   0.00817
  71        3PX         0.00000  -0.01924  -0.00010   0.00004  -0.00007
  72        3PY         0.00676  -0.00011   0.08034  -0.02304   0.03249
  73        3PZ         0.00290  -0.00003   0.00394   0.06329   0.08036
  74        4XX        -0.00025  -0.00001  -0.00021  -0.00903   0.00005
  75        4YY        -0.00144  -0.00001   0.00370  -0.01106  -0.00473
  76        4ZZ         0.00079  -0.00001   0.00232  -0.00904   0.00647
  77        4XY         0.00000   0.00086   0.00000   0.00000   0.00001
  78        4XZ         0.00000  -0.00277  -0.00001   0.00001   0.00000
  79        4YZ         0.00009  -0.00001   0.00393  -0.00565  -0.00267
                          26        27        28        29        30
  26        3PX         0.41883
  27        3PY         0.00014   0.31669
  28        3PZ         0.00009  -0.07446   0.35906
  29        4XX        -0.00004  -0.00275  -0.00337   0.00061
  30        4YY         0.00001   0.02769  -0.00935   0.00035   0.00379
  31        4ZZ         0.00001  -0.00801   0.02373   0.00032   0.00012
  32        4XY         0.02105  -0.00001   0.00001   0.00000   0.00000
  33        4XZ         0.01710   0.00001  -0.00002   0.00000   0.00000
  34        4YZ         0.00001   0.00912   0.01518  -0.00015   0.00109
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  36        2S         -0.01898  -0.00840  -0.00448   0.00213  -0.00062
  37        2PX         0.04724   0.05280   0.01130  -0.00093   0.00427
  38        2PY         0.02107   0.02418   0.05845  -0.00592   0.00374
  39        2PZ        -0.00271   0.05251   0.01834  -0.00715   0.00187
  40        3S         -0.04168  -0.00330   0.03837   0.00104  -0.00161
  41        3PX         0.04264   0.03804  -0.00130  -0.00051   0.00348
  42        3PY         0.00519   0.01402   0.04658  -0.00402   0.00254
  43        3PZ        -0.01075   0.03948   0.01383  -0.00501   0.00160
  44        4XX        -0.00527  -0.00279  -0.00446   0.00024  -0.00004
  45        4YY         0.00289  -0.00152  -0.00217   0.00013  -0.00004
  46        4ZZ         0.00128   0.00078  -0.00629   0.00017   0.00030
  47        4XY         0.00389   0.00003  -0.00162   0.00022  -0.00008
  48        4XZ         0.00375  -0.00050   0.00035   0.00023   0.00005
  49        4YZ         0.00264   0.00091  -0.00056  -0.00003   0.00008
  50 4   F  1S         -0.00863   0.00288  -0.00233  -0.00115   0.00015
  51        2S          0.01894  -0.00834  -0.00446   0.00212  -0.00061
  52        2PX         0.04733  -0.05269  -0.01132   0.00094  -0.00428
  53        2PY        -0.02108   0.02411   0.05841  -0.00594   0.00372
  54        2PZ         0.00262   0.05248   0.01835  -0.00717   0.00188
  55        3S          0.04167  -0.00320   0.03844   0.00103  -0.00160
  56        3PX         0.04268  -0.03794   0.00130   0.00052  -0.00349
  57        3PY        -0.00519   0.01399   0.04656  -0.00404   0.00252
  58        3PZ         0.01068   0.03947   0.01384  -0.00503   0.00161
  59        4XX         0.00525  -0.00277  -0.00446   0.00024  -0.00004
  60        4YY        -0.00289  -0.00152  -0.00217   0.00013  -0.00005
  61        4ZZ        -0.00129   0.00078  -0.00629   0.00017   0.00030
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  63        4XZ         0.00375   0.00050  -0.00034  -0.00023  -0.00005
  64        4YZ        -0.00264   0.00091  -0.00056  -0.00003   0.00008
  65 5   F  1S         -0.00001   0.00482  -0.00834  -0.00020   0.00032
  66        2S          0.00000  -0.00676   0.00289  -0.00025  -0.00144
  67        2PX        -0.01923  -0.00011   0.00002   0.00001   0.00001
  68        2PY        -0.00011   0.08036  -0.00389   0.00021  -0.00370
  69        2PZ        -0.00005   0.02309   0.06328  -0.00903  -0.01104
  70        3S          0.00006  -0.03249   0.08044   0.00005  -0.00473
  71        3PX        -0.01965  -0.00008   0.00002   0.00001   0.00001
  72        3PY        -0.00009   0.05237  -0.00940   0.00000  -0.00266
  73        3PZ        -0.00003   0.00945   0.06257  -0.00593  -0.00851
  74        4XX        -0.00001   0.00000  -0.00593   0.00012   0.00008
  75        4YY         0.00000   0.00266  -0.00852   0.00008   0.00101
  76        4ZZ        -0.00001   0.00235  -0.00493  -0.00038  -0.00041
  77        4XY         0.00068   0.00000   0.00000   0.00000   0.00000
  78        4XZ        -0.00242  -0.00001   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00233  -0.00451   0.00035   0.00035
                          31        32        33        34        35
  31        4ZZ         0.00265
  32        4XY         0.00000   0.00122
  33        4XZ         0.00000   0.00093   0.00080
  34        4YZ         0.00124   0.00000   0.00000   0.00144
  35 3   F  1S         -0.00011   0.00050   0.00050   0.00022   2.08620
  36        2S         -0.00032  -0.00177  -0.00131  -0.00112  -0.21336
  37        2PX         0.00533  -0.00132  -0.00073   0.00080  -0.02081
  38        2PY         0.00340  -0.00203  -0.00464   0.00307  -0.00001
  39        2PZ        -0.00131  -0.00650   0.00004   0.00281   0.00196
  40        3S          0.00001  -0.00210  -0.00250   0.00045  -0.23315
  41        3PX         0.00384  -0.00045  -0.00001   0.00041  -0.00866
  42        3PY         0.00298  -0.00200  -0.00386   0.00232   0.00000
  43        3PZ        -0.00107  -0.00521  -0.00031   0.00207   0.00042
  44        4XX        -0.00025  -0.00015  -0.00003  -0.00014  -0.02586
  45        4YY         0.00007  -0.00002   0.00009  -0.00012  -0.01900
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  47        4XY        -0.00009   0.00033   0.00042  -0.00006   0.00000
  48        4XZ        -0.00003   0.00046   0.00013  -0.00003   0.00004
  49        4YZ        -0.00005   0.00012   0.00009   0.00002   0.00000
  50 4   F  1S         -0.00011  -0.00051  -0.00050   0.00022   0.00130
  51        2S         -0.00032   0.00177   0.00131  -0.00112  -0.00057
  52        2PX        -0.00533  -0.00131  -0.00073  -0.00080  -0.01197
  53        2PY         0.00337   0.00200   0.00462   0.00307   0.00000
  54        2PZ        -0.00132   0.00648  -0.00004   0.00280  -0.01036
  55        3S          0.00002   0.00211   0.00250   0.00046  -0.00818
  56        3PX        -0.00385  -0.00045  -0.00001  -0.00040  -0.00941
  57        3PY         0.00296   0.00198   0.00385   0.00233   0.00000
  58        3PZ        -0.00108   0.00520   0.00031   0.00207  -0.00765
  59        4XX        -0.00025   0.00015   0.00003  -0.00014   0.00126
  60        4YY         0.00007   0.00002  -0.00009  -0.00012   0.00092
  61        4ZZ        -0.00012   0.00012  -0.00003  -0.00025   0.00112
  62        4XY         0.00009   0.00033   0.00042   0.00006   0.00000
  63        4XZ         0.00003   0.00046   0.00013   0.00003   0.00004
  64        4YZ        -0.00005  -0.00012  -0.00009   0.00002   0.00000
  65 5   F  1S         -0.00121   0.00000   0.00000  -0.00024  -0.00046
  66        2S          0.00079   0.00000   0.00000  -0.00009   0.00022
  67        2PX         0.00001  -0.00086  -0.00277  -0.00001   0.01285
  68        2PY        -0.00231   0.00000  -0.00001   0.00394  -0.00431
  69        2PZ        -0.00904   0.00000   0.00000   0.00566  -0.00189
  70        3S          0.00647   0.00001   0.00000   0.00268  -0.00003
  71        3PX         0.00001  -0.00068  -0.00242   0.00000   0.00864
  72        3PY        -0.00234   0.00000  -0.00001   0.00234  -0.00289
  73        3PZ        -0.00492   0.00000   0.00000   0.00451  -0.00232
  74        4XX        -0.00038   0.00000   0.00000  -0.00035  -0.00116
  75        4YY        -0.00041   0.00000   0.00000  -0.00035   0.00015
  76        4ZZ        -0.00078   0.00000   0.00000  -0.00003  -0.00011
  77        4XY         0.00000  -0.00010   0.00012   0.00000  -0.00051
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  79        4YZ         0.00003   0.00000   0.00000  -0.00023  -0.00022
                          36        37        38        39        40
  36        2S          0.55558
  37        2PX         0.04232   0.68556
  38        2PY         0.00002  -0.00007   0.83965
  39        2PZ         0.00607  -0.00401   0.00001   0.86047
  40        3S          0.57832   0.06587   0.00001  -0.03029   0.65785
  41        3PX         0.01979   0.47099  -0.00006   0.00201   0.02115
  42        3PY         0.00001  -0.00007   0.59992   0.00001  -0.00001
  43        3PZ         0.00648  -0.00588   0.00001   0.61745  -0.01778
  44        4XX         0.02041  -0.03940   0.00001   0.00151   0.01398
  45        4YY         0.00592   0.00514  -0.00003   0.00487   0.00205
  46        4ZZ         0.00529   0.00569   0.00000   0.00739   0.00053
  47        4XY         0.00001  -0.00001  -0.03383   0.00000   0.00001
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  49        4YZ         0.00000   0.00000   0.00381  -0.00002   0.00000
  50 4   F  1S         -0.00057   0.01197   0.00001  -0.01036  -0.00819
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  52        2PX         0.02965  -0.10658  -0.00004   0.04643   0.06130
  53        2PY         0.00001  -0.00001  -0.01990   0.00001  -0.00001
  54        2PZ        -0.00755  -0.04641  -0.00002   0.01646   0.12482
  55        3S          0.00911  -0.06124  -0.00003   0.12479   0.02369
  56        3PX         0.02130  -0.09377  -0.00003   0.05633   0.04589
  57        3PY         0.00001  -0.00001  -0.02894   0.00001   0.00000
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  66        2S         -0.00182   0.02003  -0.02624   0.01847   0.00592
  67        2PX        -0.02612   0.06850  -0.05623   0.03354  -0.06770
  68        2PY         0.01216  -0.07472   0.02730  -0.05332   0.00863
  69        2PZ        -0.00868   0.02508  -0.06696   0.01601   0.04549
  70        3S         -0.00154   0.00182  -0.06467   0.07293   0.02328
  71        3PX        -0.01897   0.04738  -0.02109  -0.00259  -0.04167
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  76        4ZZ        -0.00032   0.00533  -0.00338  -0.00131   0.00002
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  79        4YZ         0.00112  -0.00080   0.00307  -0.00281  -0.00046
                          41        42        43        44        45
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  43        3PZ        -0.00157   0.00001   0.44391
  44        4XX        -0.02585   0.00001   0.00129   0.00421
  45        4YY         0.00444  -0.00002   0.00339   0.00051   0.00064
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  49        4YZ         0.00000   0.00257  -0.00001   0.00000   0.00000
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  65 5   F  1S         -0.00314   0.00779  -0.00795   0.00069  -0.00050
  66        2S          0.01259  -0.01876   0.01384  -0.00253   0.00044
  67        2PX         0.06359  -0.02652   0.01150  -0.00683   0.00511
  68        2PY        -0.05507   0.01547  -0.04122   0.00316   0.00200
  69        2PZ         0.00672  -0.05586   0.01227  -0.00583  -0.00276
  70        3S         -0.00498  -0.04346   0.05248  -0.00402  -0.00059
  71        3PX         0.04272  -0.00520  -0.01065  -0.00526   0.00288
  72        3PY        -0.03796   0.01391  -0.03947   0.00277   0.00152
  73        3PZ        -0.00124  -0.04657   0.01387  -0.00446  -0.00217
  74        4XX        -0.00052   0.00403  -0.00503   0.00024   0.00013
  75        4YY         0.00349  -0.00252   0.00162  -0.00004  -0.00005
  76        4ZZ         0.00385  -0.00297  -0.00107  -0.00025   0.00007
  77        4XY         0.00044  -0.00197   0.00520   0.00015   0.00002
  78        4XZ         0.00000   0.00385  -0.00031  -0.00003   0.00009
  79        4YZ        -0.00041   0.00233  -0.00207   0.00014   0.00012
                          46        47        48        49        50
  46        4ZZ         0.00081
  47        4XY         0.00000   0.00148
  48        4XZ        -0.00044   0.00000   0.00144
  49        4YZ         0.00000  -0.00010   0.00000   0.00005
  50 4   F  1S          0.00112   0.00000  -0.00004   0.00000   2.08620
  51        2S         -0.00094   0.00000   0.00130   0.00000  -0.21335
  52        2PX        -0.00038   0.00000   0.00167   0.00000   0.02081
  53        2PY         0.00000   0.00262   0.00000  -0.00028   0.00000
  54        2PZ        -0.01432   0.00000   0.00356   0.00000   0.00196
  55        3S         -0.00154   0.00000  -0.00245   0.00000  -0.23315
  56        3PX        -0.00068   0.00000   0.00072   0.00000   0.00866
  57        3PY         0.00000   0.00271   0.00000  -0.00018   0.00000
  58        3PZ        -0.01050   0.00000   0.00329   0.00000   0.00042
  59        4XX         0.00008   0.00000   0.00063   0.00000  -0.02586
  60        4YY        -0.00012   0.00000   0.00042   0.00000  -0.01900
  61        4ZZ        -0.00001   0.00000   0.00046   0.00000  -0.01862
  62        4XY         0.00000   0.00027   0.00000   0.00004   0.00000
  63        4XZ        -0.00046   0.00000   0.00028   0.00000  -0.00004
  64        4YZ         0.00000  -0.00004   0.00000  -0.00002   0.00000
  65 5   F  1S         -0.00027  -0.00057   0.00039   0.00042  -0.00046
  66        2S          0.00026   0.00167  -0.00096  -0.00067   0.00023
  67        2PX         0.00287  -0.00446   0.00392  -0.00389  -0.01285
  68        2PY        -0.00135   0.00048  -0.00010   0.00125  -0.00433
  69        2PZ        -0.00832   0.00153   0.00069   0.00095  -0.00188
  70        3S         -0.00161   0.00345  -0.00261  -0.00105  -0.00002
  71        3PX         0.00129  -0.00390   0.00375  -0.00264  -0.00864
  72        3PY        -0.00078   0.00002   0.00051   0.00090  -0.00291
  73        3PZ        -0.00629   0.00162   0.00034   0.00056  -0.00231
  74        4XX         0.00017  -0.00023   0.00023   0.00003  -0.00116
  75        4YY         0.00030   0.00008   0.00005  -0.00008   0.00015
  76        4ZZ        -0.00012   0.00009  -0.00003   0.00005  -0.00011
  77        4XY         0.00012   0.00033  -0.00046   0.00012   0.00050
  78        4XZ         0.00003  -0.00042   0.00013  -0.00009  -0.00050
  79        4YZ         0.00024  -0.00006   0.00003   0.00002  -0.00022
                          51        52        53        54        55
  51        2S          0.55556
  52        2PX        -0.04231   0.68554
  53        2PY        -0.00001   0.00001   0.83964
  54        2PZ         0.00607   0.00401  -0.00004   0.86046
  55        3S          0.57833  -0.06585   0.00002  -0.03029   0.65785
  56        3PX        -0.01978   0.47103   0.00001  -0.00201  -0.02115
  57        3PY         0.00000  -0.00001   0.59992  -0.00002   0.00003
  58        3PZ         0.00648   0.00588  -0.00002   0.61746  -0.01778
  59        4XX         0.02041   0.03940   0.00000   0.00151   0.01398
  60        4YY         0.00592  -0.00514   0.00002   0.00487   0.00205
  61        4ZZ         0.00528  -0.00568   0.00000   0.00739   0.00052
  62        4XY         0.00001   0.00001   0.03381   0.00000   0.00001
  63        4XZ         0.00069  -0.00067   0.00000   0.03303  -0.00218
  64        4YZ         0.00000   0.00000   0.00381   0.00001   0.00000
  65 5   F  1S          0.00095   0.00539   0.01139  -0.01078  -0.00128
  66        2S         -0.00183  -0.02003  -0.02632   0.01850   0.00587
  67        2PX         0.02615   0.06833   0.05625  -0.03346   0.06766
  68        2PY         0.01222   0.07485   0.02744  -0.05339   0.00875
  69        2PZ        -0.00869  -0.02503  -0.06702   0.01598   0.04540
  70        3S         -0.00156  -0.00181  -0.06457   0.07291   0.02324
  71        3PX         0.01899   0.04729   0.02106   0.00268   0.04165
  72        3PY         0.00840   0.05282   0.02405  -0.05248   0.00331
  73        3PZ        -0.00449  -0.01135  -0.05845   0.01836   0.03834
  74        4XX         0.00213   0.00093   0.00592  -0.00716   0.00104
  75        4YY        -0.00062  -0.00427  -0.00374   0.00188  -0.00161
  76        4ZZ        -0.00033  -0.00533  -0.00341  -0.00130   0.00001
  77        4XY        -0.00177   0.00132   0.00201  -0.00650  -0.00210
  78        4XZ         0.00131  -0.00073  -0.00464  -0.00003   0.00250
  79        4YZ         0.00113   0.00080   0.00307  -0.00281  -0.00045
                          56        57        58        59        60
  56        3PX         0.32816
  57        3PY         0.00000   0.42964
  58        3PZ         0.00157  -0.00001   0.44392
  59        4XX         0.02585   0.00000   0.00130   0.00421
  60        4YY        -0.00444   0.00002   0.00339   0.00051   0.00064
  61        4ZZ        -0.00502   0.00000   0.00526   0.00058   0.00066
  62        4XY         0.00000   0.02440   0.00000   0.00000   0.00000
  63        4XZ        -0.00097   0.00000   0.02376   0.00029   0.00030
  64        4YZ         0.00000   0.00257   0.00001   0.00000   0.00000
  65 5   F  1S          0.00315   0.00780  -0.00795   0.00069  -0.00050
  66        2S         -0.01260  -0.01882   0.01386  -0.00253   0.00044
  67        2PX         0.06349   0.02655  -0.01142   0.00684  -0.00512
  68        2PY         0.05522   0.01555  -0.04125   0.00319   0.00199
  69        2PZ        -0.00670  -0.05589   0.01224  -0.00583  -0.00275
  70        3S          0.00498  -0.04338   0.05247  -0.00402  -0.00059
  71        3PX         0.04267   0.00519   0.01073   0.00527  -0.00289
  72        3PY         0.03807   0.01393  -0.03946   0.00279   0.00152
  73        3PZ         0.00125  -0.04658   0.01385  -0.00446  -0.00217
  74        4XX         0.00051   0.00401  -0.00501   0.00024   0.00013
  75        4YY        -0.00349  -0.00254   0.00161  -0.00004  -0.00005
  76        4ZZ        -0.00385  -0.00299  -0.00106  -0.00025   0.00007
  77        4XY         0.00045   0.00199  -0.00522  -0.00015  -0.00002
  78        4XZ        -0.00001  -0.00387   0.00031   0.00003  -0.00009
  79        4YZ         0.00041   0.00232  -0.00207   0.00014   0.00012
                          61        62        63        64        65
  61        4ZZ         0.00081
  62        4XY         0.00000   0.00148
  63        4XZ         0.00044   0.00000   0.00144
  64        4YZ         0.00000   0.00010   0.00000   0.00005
  65 5   F  1S         -0.00028   0.00057  -0.00039   0.00042   2.08581
  66        2S          0.00027  -0.00167   0.00096  -0.00067  -0.21680
  67        2PX        -0.00286  -0.00445   0.00392   0.00390   0.00003
  68        2PY        -0.00136  -0.00049   0.00011   0.00126  -0.02177
  69        2PZ        -0.00831  -0.00153  -0.00069   0.00095   0.01714
  70        3S         -0.00161  -0.00344   0.00261  -0.00105  -0.22543
  71        3PX        -0.00128  -0.00389   0.00375   0.00264   0.00002
  72        3PY        -0.00079  -0.00003  -0.00050   0.00091  -0.01079
  73        3PZ        -0.00629  -0.00162  -0.00034   0.00056   0.00738
  74        4XX         0.00017   0.00022  -0.00023   0.00003  -0.01941
  75        4YY         0.00030  -0.00008  -0.00005  -0.00008  -0.02513
  76        4ZZ        -0.00012  -0.00009   0.00003   0.00005  -0.02334
  77        4XY        -0.00012   0.00033  -0.00046  -0.00012   0.00001
  78        4XZ        -0.00003  -0.00042   0.00013   0.00009   0.00000
  79        4YZ         0.00024   0.00006  -0.00003   0.00002   0.00446
                          66        67        68        69        70
  66        2S          0.57232
  67        2PX        -0.00006   0.89369
  68        2PY         0.04024   0.00020   0.72864
  69        2PZ        -0.03367  -0.00014   0.10019   0.77292
  70        3S          0.57361  -0.00015   0.09150  -0.07049   0.61983
  71        3PX        -0.00003   0.61002   0.00016  -0.00011  -0.00008
  72        3PY         0.02103   0.00017   0.47861   0.09012   0.04684
  73        3PZ        -0.01673  -0.00012   0.09102   0.52404  -0.03005
  74        4XX         0.00663   0.00006   0.00358  -0.00427   0.00407
  75        4YY         0.01902  -0.00002  -0.04214  -0.01118   0.01363
  76        4ZZ         0.01495  -0.00001   0.01013   0.03576   0.01079
  77        4XY        -0.00002  -0.02997   0.00003   0.00001  -0.00001
  78        4XZ         0.00001   0.02460   0.00001   0.00003   0.00001
  79        4YZ        -0.00920   0.00001   0.01506  -0.02307  -0.00696
                          71        72        73        74        75
  71        3PX         0.41881
  72        3PY         0.00013   0.31670
  73        3PZ        -0.00009   0.07452   0.35889
  74        4XX         0.00004   0.00274  -0.00337   0.00061
  75        4YY        -0.00001  -0.02770  -0.00936   0.00035   0.00380
  76        4ZZ        -0.00001   0.00802   0.02376   0.00032   0.00012
  77        4XY        -0.02106   0.00002   0.00001   0.00000   0.00000
  78        4XZ         0.01712   0.00001   0.00002   0.00000   0.00000
  79        4YZ         0.00001   0.00914  -0.01516   0.00015  -0.00109
                          76        77        78        79
  76        4ZZ         0.00265
  77        4XY         0.00000   0.00122
  78        4XZ         0.00000  -0.00093   0.00080
  79        4YZ        -0.00124   0.00000   0.00000   0.00144
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   S  1S          2.15546
   2        2S         -0.15920   2.37230
   3        2PX         0.00000   0.00000   2.03589
   4        2PY         0.00000   0.00000   0.00000   2.02696
   5        2PZ         0.00000   0.00000   0.00000   0.00000   2.06654
   6        3S          0.00063  -0.16715   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000  -0.03757   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000  -0.02961   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000  -0.06434
  10        4S          0.00165  -0.05308   0.00000   0.00000   0.00000
  11        4PX         0.00000   0.00000  -0.00069   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.00000  -0.00193   0.00000
  13        4PZ         0.00000   0.00000   0.00000   0.00000  -0.00385
  14        5XX         0.00004   0.00095   0.00000   0.00000   0.00000
  15        5YY         0.00006  -0.00358   0.00000   0.00000   0.00000
  16        5ZZ         0.00006  -0.00434   0.00000   0.00000   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  21        2S          0.00000   0.00001   0.00000  -0.00001  -0.00001
  22        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000  -0.00005   0.00000  -0.00009  -0.00012
  24        2PZ         0.00000  -0.00001   0.00000  -0.00012  -0.00005
  25        3S         -0.00003   0.00138   0.00000   0.00026  -0.00046
  26        3PX         0.00000   0.00000  -0.00018   0.00000   0.00000
  27        3PY         0.00007  -0.00229   0.00000  -0.00148  -0.00255
  28        3PZ         0.00000   0.00051   0.00000  -0.00240  -0.00079
  29        4XX         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YY         0.00000  -0.00010   0.00000  -0.00008  -0.00011
  31        4ZZ         0.00000  -0.00005   0.00000  -0.00011   0.00003
  32        4XY         0.00000   0.00000  -0.00002   0.00000   0.00000
  33        4XZ         0.00000   0.00000  -0.00001   0.00000   0.00000
  34        4YZ         0.00000  -0.00013   0.00000  -0.00018  -0.00009
  35 3   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  36        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  37        2PX         0.00000  -0.00001  -0.00016   0.00000  -0.00001
  38        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  39        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  40        3S         -0.00004   0.00195   0.00005   0.00000  -0.00007
  41        3PX        -0.00001   0.00089  -0.00467   0.00000  -0.00022
  42        3PY         0.00000   0.00000   0.00000  -0.00024   0.00000
  43        3PZ         0.00000   0.00017  -0.00005   0.00000   0.00001
  44        4XX         0.00000  -0.00024  -0.00030   0.00000   0.00000
  45        4YY         0.00000   0.00000   0.00000   0.00000   0.00000
  46        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  47        4XY         0.00000   0.00000   0.00000  -0.00002   0.00000
  48        4XZ         0.00000   0.00000   0.00000   0.00000  -0.00002
  49        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  50 4   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  51        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  52        2PX         0.00000  -0.00001  -0.00016   0.00000  -0.00001
  53        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  54        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  55        3S         -0.00004   0.00195   0.00005   0.00000  -0.00007
  56        3PX        -0.00001   0.00089  -0.00466   0.00000  -0.00022
  57        3PY         0.00000   0.00000   0.00000  -0.00024   0.00000
  58        3PZ         0.00000   0.00017  -0.00005   0.00000   0.00001
  59        4XX         0.00000  -0.00024  -0.00030   0.00000   0.00000
  60        4YY         0.00000   0.00000   0.00000   0.00000   0.00000
  61        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  62        4XY         0.00000   0.00000   0.00000  -0.00002   0.00000
  63        4XZ         0.00000   0.00000   0.00000   0.00000  -0.00002
  64        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  66        2S          0.00000   0.00001   0.00000  -0.00001  -0.00001
  67        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  68        2PY         0.00000  -0.00005   0.00000  -0.00010  -0.00012
  69        2PZ         0.00000  -0.00001   0.00000  -0.00012  -0.00005
  70        3S         -0.00003   0.00138   0.00000   0.00026  -0.00046
  71        3PX         0.00000   0.00000  -0.00018   0.00000   0.00000
  72        3PY         0.00007  -0.00230   0.00000  -0.00148  -0.00255
  73        3PZ         0.00000   0.00051   0.00000  -0.00240  -0.00079
  74        4XX         0.00000   0.00000   0.00000   0.00000   0.00000
  75        4YY         0.00000  -0.00010   0.00000  -0.00008  -0.00011
  76        4ZZ         0.00000  -0.00005   0.00000  -0.00011   0.00003
  77        4XY         0.00000   0.00000  -0.00002   0.00000   0.00000
  78        4XZ         0.00000   0.00000  -0.00001   0.00000   0.00000
  79        4YZ         0.00000  -0.00014   0.00000  -0.00018  -0.00010
                           6         7         8         9        10
   6        3S          1.56649
   7        3PX         0.00000   0.47095
   8        3PY         0.00000   0.00000   0.39892
   9        3PZ         0.00000   0.00000   0.00000   0.70429
  10        4S          0.37351   0.00000   0.00000   0.00000   0.33818
  11        4PX         0.00000   0.00105   0.00000   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.02596   0.00000   0.00000
  13        4PZ         0.00000   0.00000   0.00000   0.08272   0.00000
  14        5XX        -0.05810   0.00000   0.00000   0.00000  -0.03687
  15        5YY        -0.00916   0.00000   0.00000   0.00000  -0.00374
  16        5ZZ        -0.00652   0.00000   0.00000   0.00000   0.01526
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   F  1S          0.00027   0.00000   0.00001  -0.00012   0.00022
  21        2S         -0.00500   0.00000   0.00153   0.00163  -0.00305
  22        2PX         0.00000   0.00151   0.00000   0.00000   0.00000
  23        2PY         0.00759   0.00000   0.01257   0.02002  -0.00127
  24        2PZ         0.00149   0.00000   0.02074   0.00573  -0.00666
  25        3S         -0.03449   0.00000  -0.01921   0.00302  -0.02398
  26        3PX         0.00000   0.00480   0.00000   0.00000   0.00000
  27        3PY         0.01868   0.00000   0.01894   0.04738  -0.00525
  28        3PZ        -0.00401   0.00000   0.04488   0.00715  -0.02487
  29        4XX        -0.00032   0.00000   0.00055  -0.00016   0.00061
  30        4YY         0.00200   0.00000   0.00205   0.00418   0.00025
  31        4ZZ         0.00141   0.00000   0.00385  -0.00020   0.00020
  32        4XY         0.00000   0.00050   0.00000   0.00000   0.00000
  33        4XZ         0.00000   0.00033   0.00000   0.00000   0.00000
  34        4YZ         0.00141   0.00000   0.00202   0.00111  -0.00029
  35 3   F  1S          0.00026   0.00001   0.00000  -0.00002   0.00036
  36        2S         -0.00397   0.00019   0.00000   0.00018  -0.00329
  37        2PX         0.00186   0.03842   0.00000   0.00157  -0.01008
  38        2PY         0.00000   0.00000   0.00235   0.00000   0.00000
  39        2PZ        -0.00035   0.00042   0.00000  -0.00005  -0.00061
  40        3S         -0.04453  -0.01621   0.00000   0.00241  -0.03866
  41        3PX        -0.01103   0.08640   0.00000   0.00549  -0.04213
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  63        4XZ         0.00012  -0.00002   0.00000   0.00000   0.00000
  64        4YZ         0.00008   0.00001   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  66        2S          0.00000  -0.00005   0.00000   0.00000   0.00000
  67        2PX        -0.00002   0.00000   0.00000   0.00000   0.00000
  68        2PY         0.00000  -0.00086   0.00000   0.00000   0.00000
  69        2PZ         0.00000   0.00000   0.00006   0.00000   0.00000
  70        3S          0.00000  -0.00180   0.00000   0.00000  -0.00009
  71        3PX        -0.00039   0.00000   0.00000   0.00000   0.00000
  72        3PY         0.00000  -0.00709   0.00000   0.00000   0.00016
  73        3PZ         0.00000   0.00000   0.00124   0.00000   0.00000
  74        4XX         0.00000   0.00000   0.00000   0.00000   0.00000
  75        4YY         0.00000   0.00016   0.00000   0.00000   0.00001
  76        4ZZ         0.00000   0.00003   0.00000   0.00000   0.00000
  77        4XY        -0.00001   0.00000   0.00000   0.00000   0.00000
  78        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00000   0.00004   0.00000   0.00000
                          31        32        33        34        35
  31        4ZZ         0.00265
  32        4XY         0.00000   0.00122
  33        4XZ         0.00000   0.00000   0.00080
  34        4YZ         0.00000   0.00000   0.00000   0.00144
  35 3   F  1S          0.00000   0.00000   0.00000   0.00000   2.08620
  36        2S          0.00000   0.00000   0.00000   0.00000  -0.05212
  37        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  38        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  39        2PZ         0.00000   0.00001   0.00000   0.00000   0.00000
  40        3S          0.00000  -0.00005  -0.00004   0.00001  -0.04002
  41        3PX        -0.00013   0.00002   0.00000  -0.00001   0.00000
  42        3PY        -0.00007   0.00005   0.00012  -0.00003   0.00000
  43        3PZ         0.00001   0.00016   0.00000  -0.00001   0.00000
  44        4XX         0.00000   0.00000   0.00000   0.00000  -0.00060
  45        4YY         0.00000   0.00000   0.00000   0.00000  -0.00044
  46        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.00043
  47        4XY         0.00000   0.00001   0.00001   0.00000   0.00000
  48        4XZ         0.00000   0.00001   0.00000   0.00000   0.00000
  49        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  50 4   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  51        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  52        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  53        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  54        2PZ         0.00000   0.00001   0.00000   0.00000   0.00000
  55        3S          0.00000  -0.00005  -0.00004   0.00001   0.00000
  56        3PX        -0.00013   0.00002   0.00000  -0.00001   0.00000
  57        3PY        -0.00007   0.00005   0.00012  -0.00003   0.00000
  58        3PZ         0.00001   0.00016   0.00000  -0.00001   0.00000
  59        4XX         0.00000   0.00000   0.00000   0.00000   0.00000
  60        4YY         0.00000   0.00000   0.00000   0.00000   0.00000
  61        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  62        4XY         0.00000   0.00001   0.00001   0.00000   0.00000
  63        4XZ         0.00000   0.00001   0.00000   0.00000   0.00000
  64        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  66        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  67        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  68        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  69        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  70        3S          0.00002   0.00000   0.00000   0.00000   0.00000
  71        3PX         0.00000  -0.00001   0.00000   0.00000   0.00001
  72        3PY         0.00003   0.00000   0.00000   0.00000   0.00000
  73        3PZ         0.00000   0.00000   0.00000   0.00004   0.00000
  74        4XX         0.00000   0.00000   0.00000   0.00000   0.00000
  75        4YY         0.00000   0.00000   0.00000   0.00000   0.00000
  76        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  77        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  78        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          36        37        38        39        40
  36        2S          0.55558
  37        2PX         0.00000   0.68556
  38        2PY         0.00000   0.00000   0.83965
  39        2PZ         0.00000   0.00000   0.00000   0.86047
  40        3S          0.44156   0.00000   0.00000   0.00000   0.65785
  41        3PX         0.00000   0.23527   0.00000   0.00000   0.00000
  42        3PY         0.00000   0.00000   0.29967   0.00000   0.00000
  43        3PZ         0.00000   0.00000   0.00000   0.30843   0.00000
  44        4XX         0.00913   0.00000   0.00000   0.00000   0.00991
  45        4YY         0.00265   0.00000   0.00000   0.00000   0.00146
  46        4ZZ         0.00236   0.00000   0.00000   0.00000   0.00037
  47        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  49        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  50 4   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  51        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  52        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  53        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  54        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  55        3S          0.00000   0.00000   0.00000   0.00000   0.00002
  56        3PX         0.00000   0.00001   0.00000   0.00000   0.00014
  57        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  58        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  59        4XX         0.00000   0.00000   0.00000   0.00000   0.00000
  60        4YY         0.00000   0.00000   0.00000   0.00000   0.00000
  61        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  62        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  63        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  64        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  66        2S          0.00000   0.00000   0.00000   0.00000   0.00003
  67        2PX         0.00000   0.00000   0.00000   0.00000  -0.00034
  68        2PY         0.00000   0.00000   0.00000   0.00000  -0.00003
  69        2PZ         0.00000   0.00000   0.00000   0.00000   0.00012
  70        3S         -0.00001  -0.00001  -0.00024  -0.00020   0.00090
  71        3PX        -0.00026  -0.00060  -0.00024   0.00002  -0.00303
  72        3PY        -0.00009  -0.00060  -0.00014  -0.00031  -0.00017
  73        3PZ        -0.00003  -0.00009  -0.00035  -0.00003   0.00148
  74        4XX         0.00000   0.00000   0.00001   0.00001   0.00003
  75        4YY         0.00000   0.00000   0.00000   0.00000  -0.00003
  76        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  77        4XY         0.00000   0.00000   0.00000   0.00001  -0.00005
  78        4XZ         0.00000   0.00000   0.00000   0.00000  -0.00004
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00001
                          41        42        43        44        45
  41        3PX         0.32810
  42        3PY         0.00000   0.42962
  43        3PZ         0.00000   0.00000   0.44391
  44        4XX         0.00000   0.00000   0.00000   0.00421
  45        4YY         0.00000   0.00000   0.00000   0.00017   0.00064
  46        4ZZ         0.00000   0.00000   0.00000   0.00019   0.00022
  47        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  49        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  50 4   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  51        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  52        2PX         0.00001   0.00000   0.00000   0.00000   0.00000
  53        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  54        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  55        3S          0.00014   0.00000   0.00000   0.00000   0.00000
  56        3PX         0.00086   0.00000   0.00000   0.00000   0.00000
  57        3PY         0.00000  -0.00003   0.00000   0.00000   0.00000
  58        3PZ         0.00000   0.00000  -0.00001   0.00000   0.00000
  59        4XX         0.00000   0.00000   0.00000   0.00000   0.00000
  60        4YY         0.00000   0.00000   0.00000   0.00000   0.00000
  61        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  62        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  63        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  64        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00001   0.00000   0.00000   0.00000
  66        2S         -0.00018  -0.00019  -0.00010   0.00000   0.00000
  67        2PX        -0.00080  -0.00030  -0.00009  -0.00001   0.00000
  68        2PY        -0.00062  -0.00009  -0.00025   0.00000   0.00000
  69        2PZ        -0.00005  -0.00033  -0.00002   0.00000   0.00000
  70        3S          0.00036  -0.00234  -0.00202  -0.00010  -0.00001
  71        3PX        -0.00422  -0.00053   0.00077  -0.00025   0.00013
  72        3PY        -0.00386  -0.00051  -0.00212  -0.00014  -0.00003
  73        3PZ         0.00009  -0.00250   0.00000  -0.00016  -0.00005
  74        4XX         0.00002   0.00020   0.00017   0.00000   0.00000
  75        4YY        -0.00016  -0.00005  -0.00004   0.00000   0.00000
  76        4ZZ        -0.00013  -0.00007   0.00001   0.00000   0.00000
  77        4XY         0.00002   0.00005   0.00016   0.00000   0.00000
  78        4XZ         0.00000   0.00012   0.00000   0.00000   0.00000
  79        4YZ        -0.00001  -0.00003  -0.00001   0.00000   0.00000
                          46        47        48        49        50
  46        4ZZ         0.00081
  47        4XY         0.00000   0.00148
  48        4XZ         0.00000   0.00000   0.00144
  49        4YZ         0.00000   0.00000   0.00000   0.00005
  50 4   F  1S          0.00000   0.00000   0.00000   0.00000   2.08620
  51        2S          0.00000   0.00000   0.00000   0.00000  -0.05212
  52        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  53        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  54        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  55        3S          0.00000   0.00000   0.00000   0.00000  -0.04002
  56        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  57        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  58        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  59        4XX         0.00000   0.00000   0.00000   0.00000  -0.00060
  60        4YY         0.00000   0.00000   0.00000   0.00000  -0.00044
  61        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.00043
  62        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  63        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  64        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  66        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  67        2PX         0.00000   0.00001   0.00000   0.00000   0.00000
  68        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  69        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  70        3S         -0.00002  -0.00008  -0.00004   0.00001   0.00000
  71        3PX         0.00004   0.00018   0.00012   0.00008   0.00001
  72        3PY         0.00002   0.00000  -0.00002   0.00001   0.00000
  73        3PZ        -0.00005  -0.00005   0.00000   0.00000   0.00000
  74        4XX         0.00000   0.00000   0.00000   0.00000   0.00000
  75        4YY         0.00000   0.00000   0.00000   0.00000   0.00000
  76        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  77        4XY         0.00000   0.00001   0.00001   0.00000   0.00000
  78        4XZ         0.00000   0.00001   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          51        52        53        54        55
  51        2S          0.55556
  52        2PX         0.00000   0.68554
  53        2PY         0.00000   0.00000   0.83964
  54        2PZ         0.00000   0.00000   0.00000   0.86046
  55        3S          0.44156   0.00000   0.00000   0.00000   0.65785
  56        3PX         0.00000   0.23529   0.00000   0.00000   0.00000
  57        3PY         0.00000   0.00000   0.29967   0.00000   0.00000
  58        3PZ         0.00000   0.00000   0.00000   0.30843   0.00000
  59        4XX         0.00913   0.00000   0.00000   0.00000   0.00991
  60        4YY         0.00265   0.00000   0.00000   0.00000   0.00145
  61        4ZZ         0.00236   0.00000   0.00000   0.00000   0.00037
  62        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  63        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  64        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  66        2S          0.00000   0.00000   0.00000   0.00000   0.00003
  67        2PX         0.00000   0.00000   0.00000   0.00000  -0.00034
  68        2PY         0.00000   0.00000   0.00000   0.00000  -0.00003
  69        2PZ         0.00000   0.00000   0.00000   0.00000   0.00012
  70        3S         -0.00001  -0.00001  -0.00024  -0.00020   0.00090
  71        3PX        -0.00027  -0.00060  -0.00024   0.00002  -0.00303
  72        3PY        -0.00009  -0.00060  -0.00014  -0.00032  -0.00018
  73        3PZ        -0.00003  -0.00009  -0.00035  -0.00003   0.00148
  74        4XX         0.00000   0.00000   0.00001   0.00001   0.00003
  75        4YY         0.00000   0.00000   0.00000   0.00000  -0.00003
  76        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  77        4XY         0.00000   0.00000   0.00000   0.00001  -0.00005
  78        4XZ         0.00000   0.00000   0.00000   0.00000  -0.00004
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00001
                          56        57        58        59        60
  56        3PX         0.32816
  57        3PY         0.00000   0.42964
  58        3PZ         0.00000   0.00000   0.44392
  59        4XX         0.00000   0.00000   0.00000   0.00421
  60        4YY         0.00000   0.00000   0.00000   0.00017   0.00064
  61        4ZZ         0.00000   0.00000   0.00000   0.00019   0.00022
  62        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  63        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  64        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00001   0.00000   0.00000   0.00000
  66        2S         -0.00018  -0.00020  -0.00010   0.00000   0.00000
  67        2PX        -0.00080  -0.00030  -0.00009  -0.00001   0.00000
  68        2PY        -0.00063  -0.00009  -0.00025   0.00000   0.00000
  69        2PZ        -0.00005  -0.00034  -0.00002   0.00000   0.00000
  70        3S          0.00036  -0.00235  -0.00202  -0.00010  -0.00001
  71        3PX        -0.00421  -0.00053   0.00078  -0.00025   0.00013
  72        3PY        -0.00388  -0.00052  -0.00213  -0.00014  -0.00003
  73        3PZ         0.00009  -0.00251   0.00000  -0.00016  -0.00005
  74        4XX         0.00002   0.00020   0.00017   0.00000   0.00000
  75        4YY        -0.00016  -0.00005  -0.00004   0.00000   0.00000
  76        4ZZ        -0.00013  -0.00007   0.00001   0.00000   0.00000
  77        4XY         0.00002   0.00005   0.00016   0.00000   0.00000
  78        4XZ         0.00000   0.00012   0.00000   0.00000   0.00000
  79        4YZ        -0.00001  -0.00003  -0.00001   0.00000   0.00000
                          61        62        63        64        65
  61        4ZZ         0.00081
  62        4XY         0.00000   0.00148
  63        4XZ         0.00000   0.00000   0.00144
  64        4YZ         0.00000   0.00000   0.00000   0.00005
  65 5   F  1S          0.00000   0.00000   0.00000   0.00000   2.08581
  66        2S          0.00000   0.00000   0.00000   0.00000  -0.05297
  67        2PX         0.00000   0.00001   0.00000   0.00000   0.00000
  68        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  69        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  70        3S         -0.00002  -0.00008  -0.00004   0.00001  -0.03869
  71        3PX         0.00004   0.00018   0.00012   0.00008   0.00000
  72        3PY         0.00002   0.00000  -0.00002   0.00001   0.00000
  73        3PZ        -0.00005  -0.00005   0.00000   0.00000   0.00000
  74        4XX         0.00000   0.00000   0.00000   0.00000  -0.00045
  75        4YY         0.00000   0.00000   0.00000   0.00000  -0.00058
  76        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.00054
  77        4XY         0.00000   0.00001   0.00001   0.00000   0.00000
  78        4XZ         0.00000   0.00001   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          66        67        68        69        70
  66        2S          0.57232
  67        2PX         0.00000   0.89369
  68        2PY         0.00000   0.00000   0.72864
  69        2PZ         0.00000   0.00000   0.00000   0.77292
  70        3S          0.43796   0.00000   0.00000   0.00000   0.61983
  71        3PX         0.00000   0.30471   0.00000   0.00000   0.00000
  72        3PY         0.00000   0.00000   0.23907   0.00000   0.00000
  73        3PZ         0.00000   0.00000   0.00000   0.26177   0.00000
  74        4XX         0.00296   0.00000   0.00000   0.00000   0.00289
  75        4YY         0.00851   0.00000   0.00000   0.00000   0.00966
  76        4ZZ         0.00669   0.00000   0.00000   0.00000   0.00765
  77        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  78        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          71        72        73        74        75
  71        3PX         0.41881
  72        3PY         0.00000   0.31670
  73        3PZ         0.00000   0.00000   0.35889
  74        4XX         0.00000   0.00000   0.00000   0.00061
  75        4YY         0.00000   0.00000   0.00000   0.00012   0.00380
  76        4ZZ         0.00000   0.00000   0.00000   0.00011   0.00004
  77        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  78        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          76        77        78        79
  76        4ZZ         0.00265
  77        4XY         0.00000   0.00122
  78        4XZ         0.00000   0.00000   0.00080
  79        4YZ         0.00000   0.00000   0.00000   0.00144
     Gross orbital populations:
                           1
   1 1   S  1S          1.99868
   2        2S          1.98996
   3        2PX         1.98696
   4        2PY         1.98647
   5        2PZ         1.98948
   6        3S          1.57167
   7        3PX         0.68694
   8        3PY         0.59567
   9        3PZ         0.91836
  10        4S          0.32090
  11        4PX         0.04326
  12        4PY         0.11854
  13        4PZ         0.17775
  14        5XX         0.06606
  15        5YY         0.03701
  16        5ZZ         0.01979
  17        5XY         0.05326
  18        5XZ         0.04669
  19        5YZ         0.07297
  20 2   F  1S          1.99317
  21        2S          0.96861
  22        2PX         1.20500
  23        2PY         1.01363
  24        2PZ         1.06535
  25        3S          0.94186
  26        3PX         0.73780
  27        3PY         0.62035
  28        3PZ         0.66003
  29        4XX         0.00900
  30        4YY         0.03045
  31        4ZZ         0.02265
  32        4XY         0.00280
  33        4XZ         0.00181
  34        4YZ         0.00613
  35 3   F  1S          1.99317
  36        2S          0.95334
  37        2PX         0.96313
  38        2PY         1.14838
  39        2PZ         1.17398
  40        3S          0.96960
  41        3PX         0.60246
  42        3PY         0.75535
  43        3PZ         0.76315
  44        4XX         0.03724
  45        4YY         0.00757
  46        4ZZ         0.00698
  47        4XY         0.00321
  48        4XZ         0.00337
  49        4YZ         0.00029
  50 4   F  1S          1.99317
  51        2S          0.95332
  52        2PX         0.96310
  53        2PY         1.14838
  54        2PZ         1.17398
  55        3S          0.96966
  56        3PX         0.60254
  57        3PY         0.75538
  58        3PZ         0.76318
  59        4XX         0.03723
  60        4YY         0.00756
  61        4ZZ         0.00698
  62        4XY         0.00320
  63        4XZ         0.00337
  64        4YZ         0.00029
  65 5   F  1S          1.99317
  66        2S          0.96863
  67        2PX         1.20504
  68        2PY         1.01384
  69        2PZ         1.06523
  70        3S          0.94171
  71        3PX         0.73774
  72        3PY         0.62036
  73        3PZ         0.65980
  74        4XX         0.00901
  75        4YY         0.03045
  76        4ZZ         0.02269
  77        4XY         0.00280
  78        4XZ         0.00181
  79        4YZ         0.00613
          Condensed to atoms (all electrons):
               1          2          3          4          5
     1  S   14.120528   0.182320   0.097576   0.097578   0.182408
     2  F    0.182320   9.156169  -0.024326  -0.024245  -0.011313
     3  F    0.097576  -0.024326   9.331135   0.001152  -0.024302
     4  F    0.097578  -0.024245   0.001152   9.331221  -0.024357
     5  F    0.182408  -0.011313  -0.024302  -0.024357   9.155966
 Mulliken charges:
               1
     1  S    1.319591
     2  F   -0.278606
     3  F   -0.381234
     4  F   -0.381349
     5  F   -0.278402
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  S    1.319591
     2  F   -0.278606
     3  F   -0.381234
     4  F   -0.381349
     5  F   -0.278402
 Electronic spatial extent (au):  <R**2>=            387.0703
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0013    Y=              0.0014    Z=              0.8871  Tot=              0.8871
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -36.2565   YY=            -30.7833   ZZ=            -30.0538
   XY=             -0.0028   XZ=              0.0003   YZ=             -0.0006
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.8920   YY=              1.5812   ZZ=              2.3107
   XY=             -0.0028   XZ=              0.0003   YZ=             -0.0006
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0047  YYY=              0.0038  ZZZ=             -4.2135  XYY=              0.0003
  XXY=             -0.0015  XXZ=             -3.0170  XZZ=              0.0004  YZZ=             -0.0001
  YYZ=             -0.0883  XYZ=             -0.0018
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -194.5285 YYYY=           -106.3194 ZZZZ=            -57.3745 XXXY=             -0.0107
 XXXZ=              0.0010 YYYX=             -0.0029 YYYZ=             -0.0011 ZZZX=              0.0002
 ZZZY=             -0.0023 XXYY=            -48.0241 XXZZ=            -40.3757 YYZZ=            -26.2608
 XXYZ=             -0.0009 YYXZ=              0.0001 ZZXY=             -0.0022
 N-N= 2.928568217374D+02 E-N=-2.482238005750D+03  KE= 7.933115102203D+02
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         O               -89.193581        120.983402
   2         O               -24.774020         37.081028
   3         O               -24.773917         37.081044
   4         O               -24.702234         37.081455
   5         O               -24.702155         37.081408
   6         O                -8.213837         18.536915
   7         O                -6.179462         17.518771
   8         O                -6.178058         17.518025
   9         O                -6.171813         17.533418
  10         O                -1.322086          3.340764
  11         O                -1.260310          3.824900
  12         O                -1.194500          3.712440
  13         O                -1.179738          3.941390
  14         O                -0.789634          3.585926
  15         O                -0.615860          3.063970
  16         O                -0.594291          2.951190
  17         O                -0.579381          2.649255
  18         O                -0.508235          2.925110
  19         O                -0.491086          3.199604
  20         O                -0.475901          3.097802
  21         O                -0.473454          3.271813
  22         O                -0.425765          3.181830
  23         O                -0.417147          3.228114
  24         O                -0.405791          3.395694
  25         O                -0.397760          3.475678
  26         O                -0.342812          3.394808
  27         V                -0.079526          3.049236
  28         V                -0.007763          4.484671
  29         V                 0.058731          4.005119
  30         V                 0.253534          1.927829
  31         V                 0.299490          2.386518
  32         V                 0.302637          2.031931
  33         V                 0.305890          1.754732
  34         V                 0.541696          2.837251
  35         V                 0.568980          2.841263
  36         V                 0.578167          2.824973
  37         V                 0.808384          3.024409
  38         V                 0.843117          3.161922
  39         V                 1.079536          3.652224
  40         V                 1.094604          4.162548
  41         V                 1.105420          3.900634
  42         V                 1.124519          4.177892
  43         V                 1.126954          4.035437
  44         V                 1.179907          4.310048
  45         V                 1.187423          4.258006
  46         V                 1.197600          3.960777
  47         V                 1.292292          4.385055
  48         V                 1.304798          4.261951
  49         V                 1.343847          4.425199
  50         V                 1.419046          4.235009
  51         V                 1.448426          3.488853
  52         V                 1.456361          3.181820
  53         V                 1.730132          2.899212
  54         V                 1.733306          2.783211
  55         V                 1.737290          2.771025
  56         V                 1.741330          2.925289
  57         V                 1.766502          3.259982
  58         V                 1.797896          2.847998
  59         V                 1.803837          3.097525
  60         V                 1.830255          2.846613
  61         V                 1.845690          2.907548
  62         V                 1.853051          2.877502
  63         V                 1.964125          3.495304
  64         V                 1.971379          3.375706
  65         V                 1.985736          3.470743
  66         V                 1.990122          3.212915
  67         V                 1.995972          3.402599
  68         V                 2.036781          3.470518
  69         V                 2.042959          3.712502
  70         V                 2.148281          3.723164
  71         V                 2.379522          5.440743
  72         V                 2.424857          6.440983
  73         V                 2.727559          5.657237
  74         V                 2.802755          5.537075
  75         V                 3.773815         10.835108
  76         V                 3.890932         11.143426
  77         V                 4.084006         12.006387
  78         V                 4.378109         12.542554
  79         V                 4.900581         13.975069
 Total kinetic energy from orbitals= 7.933115102203D+02
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: sf4 optimisation                                                

 Storage needed:     19159 in NPA,     25245 in NBO ( 805306193 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    S    1  S      Cor( 1S)     2.00000     -86.79772
     2    S    1  S      Cor( 2S)     1.99997     -10.53607
     3    S    1  S      Val( 3S)     1.69054      -0.73064
     4    S    1  S      Ryd( 4S)     0.02231       0.44111
     5    S    1  S      Ryd( 5S)     0.00002       3.87390
     6    S    1  px     Cor( 2p)     1.99998      -6.17338
     7    S    1  px     Val( 3p)     0.60159      -0.20071
     8    S    1  px     Ryd( 4p)     0.00776       0.38934
     9    S    1  py     Cor( 2p)     1.99998      -6.17493
    10    S    1  py     Val( 3p)     0.54322      -0.24880
    11    S    1  py     Ryd( 4p)     0.01207       0.32356
    12    S    1  pz     Cor( 2p)     1.99998      -6.16900
    13    S    1  pz     Val( 3p)     1.03496      -0.28526
    14    S    1  pz     Ryd( 4p)     0.00795       0.33414
    15    S    1  dxy    Ryd( 3d)     0.01746       0.64397
    16    S    1  dxz    Ryd( 3d)     0.01580       0.65315
    17    S    1  dyz    Ryd( 3d)     0.01513       0.85397
    18    S    1  dx2y2  Ryd( 3d)     0.02990       0.83639
    19    S    1  dz2    Ryd( 3d)     0.01810       0.68785

    20    F    2  S      Cor( 1S)     1.99998     -24.58816
    21    F    2  S      Val( 2S)     1.92907      -1.34423
    22    F    2  S      Ryd( 3S)     0.00111       1.79535
    23    F    2  S      Ryd( 4S)     0.00026       3.08584
    24    F    2  px     Val( 2p)     1.96633      -0.47207
    25    F    2  px     Ryd( 3p)     0.00050       1.28102
    26    F    2  py     Val( 2p)     1.74430      -0.48957
    27    F    2  py     Ryd( 3p)     0.00015       2.01376
    28    F    2  pz     Val( 2p)     1.80527      -0.48473
    29    F    2  pz     Ryd( 3p)     0.00028       1.49704
    30    F    2  dxy    Ryd( 3d)     0.00131       1.83977
    31    F    2  dxz    Ryd( 3d)     0.00087       1.81453
    32    F    2  dyz    Ryd( 3d)     0.00208       2.19411
    33    F    2  dx2y2  Ryd( 3d)     0.00146       1.97082
    34    F    2  dz2    Ryd( 3d)     0.00167       1.85534

    35    F    3  S      Cor( 1S)     1.99998     -24.53131
    36    F    3  S      Val( 2S)     1.94387      -1.27401
    37    F    3  S      Ryd( 3S)     0.00100       1.80907
    38    F    3  S      Ryd( 4S)     0.00005       3.88551
    39    F    3  px     Val( 2p)     1.68984      -0.43245
    40    F    3  px     Ryd( 3p)     0.00026       1.64631
    41    F    3  py     Val( 2p)     1.93140      -0.41145
    42    F    3  py     Ryd( 3p)     0.00018       1.26867
    43    F    3  pz     Val( 2p)     1.96487      -0.41235
    44    F    3  pz     Ryd( 3p)     0.00015       1.28431
    45    F    3  dxy    Ryd( 3d)     0.00160       1.89580
    46    F    3  dxz    Ryd( 3d)     0.00157       1.89438
    47    F    3  dyz    Ryd( 3d)     0.00005       1.86143
    48    F    3  dx2y2  Ryd( 3d)     0.00158       2.14983
    49    F    3  dz2    Ryd( 3d)     0.00056       1.94071

    50    F    4  S      Cor( 1S)     1.99998     -24.53127
    51    F    4  S      Val( 2S)     1.94390      -1.27391
    52    F    4  S      Ryd( 3S)     0.00100       1.80896
    53    F    4  S      Ryd( 4S)     0.00005       3.88538
    54    F    4  px     Val( 2p)     1.68982      -0.43234
    55    F    4  px     Ryd( 3p)     0.00026       1.64628
    56    F    4  py     Val( 2p)     1.93141      -0.41136
    57    F    4  py     Ryd( 3p)     0.00018       1.26869
    58    F    4  pz     Val( 2p)     1.96489      -0.41226
    59    F    4  pz     Ryd( 3p)     0.00015       1.28433
    60    F    4  dxy    Ryd( 3d)     0.00159       1.89580
    61    F    4  dxz    Ryd( 3d)     0.00157       1.89438
    62    F    4  dyz    Ryd( 3d)     0.00004       1.86149
    63    F    4  dx2y2  Ryd( 3d)     0.00158       2.14970
    64    F    4  dz2    Ryd( 3d)     0.00056       1.94071

    65    F    5  S      Cor( 1S)     1.99998     -24.58817
    66    F    5  S      Val( 2S)     1.92899      -1.34440
    67    F    5  S      Ryd( 3S)     0.00112       1.79566
    68    F    5  S      Ryd( 4S)     0.00026       3.08561
    69    F    5  px     Val( 2p)     1.96631      -0.47220
    70    F    5  px     Ryd( 3p)     0.00050       1.28110
    71    F    5  py     Val( 2p)     1.74455      -0.48973
    72    F    5  py     Ryd( 3p)     0.00015       2.01347
    73    F    5  pz     Val( 2p)     1.80510      -0.48491
    74    F    5  pz     Ryd( 3p)     0.00028       1.49771
    75    F    5  dxy    Ryd( 3d)     0.00131       1.83973
    76    F    5  dxz    Ryd( 3d)     0.00088       1.81457
    77    F    5  dyz    Ryd( 3d)     0.00208       2.19467
    78    F    5  dx2y2  Ryd( 3d)     0.00146       1.97067
    79    F    5  dz2    Ryd( 3d)     0.00168       1.85550


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      S    1    1.98327      9.99991     3.87030    0.14651    14.01673
      F    2   -0.45466      1.99998     7.44497    0.00971     9.45466
      F    3   -0.53697      1.99998     7.52998    0.00700     9.53697
      F    4   -0.53701      1.99998     7.53002    0.00700     9.53701
      F    5   -0.45464      1.99998     7.44495    0.00972     9.45464
 =======================================================================
   * Total *    0.00000     17.99983    33.82022    0.17995    52.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      17.99983 ( 99.9991% of  18)
   Valence                   33.82022 ( 99.4712% of  34)
   Natural Minimal Basis     51.82005 ( 99.6539% of  52)
   Natural Rydberg Basis      0.17995 (  0.3461% of  52)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      S    1      [core]3S( 1.69)3p( 2.18)4S( 0.02)3d( 0.10)4p( 0.03)
      F    2      [core]2S( 1.93)2p( 5.52)3d( 0.01)
      F    3      [core]2S( 1.94)2p( 5.59)3d( 0.01)
      F    4      [core]2S( 1.94)2p( 5.59)3d( 0.01)
      F    5      [core]2S( 1.93)2p( 5.52)3d( 0.01)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90    51.32184   0.67816      9   4   0  13     0      4    0.05
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                     17.99983 ( 99.999% of  18)
   Valence Lewis            33.32201 ( 98.006% of  34)
  ==================       ============================
   Total Lewis              51.32184 ( 98.696% of  52)
  -----------------------------------------------------
   Valence non-Lewis         0.57708 (  1.110% of  52)
   Rydberg non-Lewis         0.10109 (  0.194% of  52)
  ==================       ============================
   Total non-Lewis           0.67816 (  1.304% of  52)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.95073) BD ( 1) S   1 - F   2  
                ( 22.18%)   0.4709* S   1 s(  8.53%)p 9.34( 79.64%)d 1.39( 11.83%)
                                            0.0000  0.0000  0.2918 -0.0132 -0.0008
                                            0.0000  0.0006  0.0000  0.0000 -0.6945
                                            0.0656  0.0000 -0.5469  0.1032 -0.0004
                                           -0.0001  0.1165 -0.2932  0.1369
                ( 77.82%)   0.8822* F   2 s( 15.31%)p 5.52( 84.52%)d 0.01(  0.18%)
                                            0.0000  0.3912  0.0033 -0.0001 -0.0009
                                            0.0000  0.7074 -0.0018  0.5871 -0.0029
                                           -0.0001  0.0000  0.0350 -0.0233  0.0033
     2. (1.91604) BD ( 1) S   1 - F   3  
                ( 15.50%)   0.3936* S   1 s(  7.06%)p 8.46( 59.66%)d 4.72( 33.29%)
                                            0.0000  0.0000 -0.1870  0.1886 -0.0035
                                            0.0000 -0.7045  0.0519  0.0000 -0.0005
                                            0.0001  0.0000  0.2670  0.1621 -0.0007
                                            0.0313 -0.0001 -0.5157  0.2568
                ( 84.50%)   0.9193* F   3 s( 14.64%)p 5.82( 85.24%)d 0.01(  0.12%)
                                            0.0000 -0.3824 -0.0110  0.0035  0.9232
                                           -0.0022  0.0005  0.0000 -0.0107 -0.0008
                                            0.0000  0.0000  0.0000 -0.0298  0.0177
     3. (1.91603) BD ( 1) S   1 - F   4  
                ( 15.49%)   0.3936* S   1 s(  7.05%)p 8.46( 59.66%)d 4.72( 33.29%)
                                            0.0000  0.0000  0.1869 -0.1886  0.0035
                                            0.0000 -0.7045  0.0518  0.0000 -0.0006
                                            0.0000  0.0000 -0.2670 -0.1621  0.0007
                                            0.0313  0.0001  0.5157 -0.2568
                ( 84.51%)   0.9193* F   4 s( 14.63%)p 5.83( 85.25%)d 0.01(  0.12%)
                                            0.0000  0.3823  0.0110 -0.0035  0.9232
                                           -0.0022  0.0001  0.0000  0.0107  0.0008
                                            0.0000  0.0000  0.0000  0.0298 -0.0176
     4. (1.95073) BD ( 1) S   1 - F   5  
                ( 22.17%)   0.4709* S   1 s(  8.54%)p 9.32( 79.62%)d 1.39( 11.84%)
                                            0.0000  0.0000 -0.2919  0.0133  0.0008
                                            0.0000  0.0005 -0.0001  0.0000 -0.6941
                                            0.0656  0.0000  0.5472 -0.1033  0.0004
                                           -0.0001  0.1166  0.2932 -0.1371
                ( 77.83%)   0.8822* F   5 s( 15.33%)p 5.51( 84.50%)d 0.01(  0.18%)
                                            0.0000 -0.3915 -0.0033  0.0002 -0.0009
                                            0.0000  0.7069 -0.0018 -0.5875  0.0029
                                            0.0001  0.0000  0.0350  0.0233 -0.0033
     5. (2.00000) CR ( 1) S   1           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     6. (1.99997) CR ( 2) S   1           s(100.00%)
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     7. (1.99998) CR ( 3) S   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     8. (1.99998) CR ( 4) S   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     9. (1.99998) CR ( 5) S   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    10. (1.99998) CR ( 1) F   2           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0001  0.0000  0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
    11. (1.99998) CR ( 1) F   3           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
    12. (1.99998) CR ( 1) F   4           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
    13. (1.99998) CR ( 1) F   5           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0001  0.0000  0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
    14. (1.99826) LP ( 1) S   1           s( 75.64%)p 0.32( 24.24%)d 0.00(  0.12%)
                                            0.0000  0.0000  0.8693  0.0279 -0.0002
                                            0.0000 -0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.4908  0.0383  0.0000
                                            0.0000  0.0000 -0.0311  0.0155
    15. (1.99766) LP ( 1) F   2           s( 84.36%)p 0.19( 15.63%)d 0.00(  0.00%)
                                            0.0000  0.9185 -0.0016 -0.0004  0.0001
                                            0.0000 -0.2615 -0.0001 -0.2965  0.0007
                                            0.0000  0.0000 -0.0051  0.0013 -0.0019
    16. (1.96836) LP ( 2) F   2           s(  0.00%)p 1.00( 99.90%)d 0.00(  0.10%)
                                            0.0000  0.0002  0.0000  0.0000  0.9995
                                           -0.0008  0.0009  0.0000  0.0003  0.0000
                                            0.0249  0.0203  0.0000 -0.0001  0.0000
    17. (1.93359) LP ( 3) F   2           s(  0.32%)p99.99( 99.57%)d 0.35(  0.11%)
                                           -0.0001  0.0563 -0.0067 -0.0006  0.0004
                                            0.0000 -0.6555 -0.0024  0.7523  0.0016
                                            0.0000  0.0000  0.0068  0.0166  0.0284
    18. (1.99784) LP ( 1) F   3           s( 81.20%)p 0.23( 18.80%)d 0.00(  0.00%)
                                            0.0000  0.9011 -0.0031  0.0010  0.3705
                                           -0.0049  0.0003  0.0000 -0.2251 -0.0002
                                            0.0000  0.0060  0.0000 -0.0026  0.0008
    19. (1.96474) LP ( 2) F   3           s(  4.17%)p22.98( 95.76%)d 0.02(  0.07%)
                                           -0.0001  0.2041 -0.0032  0.0002  0.0957
                                            0.0002  0.0003  0.0000  0.9739  0.0022
                                            0.0000 -0.0267  0.0000 -0.0016  0.0024
    20. (1.93296) LP ( 3) F   3           s(  0.00%)p 1.00( 99.92%)d 0.00(  0.08%)
                                            0.0000  0.0001  0.0000  0.0000  0.0006
                                            0.0000 -0.9996 -0.0006  0.0002  0.0000
                                            0.0284  0.0000 -0.0025  0.0000  0.0000
    21. (1.99784) LP ( 1) F   4           s( 81.20%)p 0.23( 18.79%)d 0.00(  0.00%)
                                            0.0000  0.9011 -0.0031  0.0010 -0.3704
                                            0.0049 -0.0003  0.0000 -0.2252 -0.0002
                                            0.0000 -0.0060  0.0000 -0.0026  0.0008
    22. (1.96475) LP ( 2) F   4           s(  4.17%)p22.96( 95.76%)d 0.02(  0.07%)
                                           -0.0001  0.2042 -0.0032  0.0002 -0.0957
                                           -0.0002 -0.0012  0.0000  0.9739  0.0021
                                            0.0000  0.0267  0.0000 -0.0016  0.0024
    23. (1.93297) LP ( 3) F   4           s(  0.00%)p 1.00( 99.92%)d 0.00(  0.08%)
                                            0.0000  0.0005  0.0000  0.0000 -0.0003
                                            0.0000  0.9996  0.0005  0.0011  0.0000
                                            0.0283  0.0000  0.0025  0.0000  0.0000
    24. (1.99766) LP ( 1) F   5           s( 84.34%)p 0.19( 15.65%)d 0.00(  0.00%)
                                            0.0000  0.9184 -0.0016 -0.0004 -0.0002
                                            0.0000  0.2615  0.0001 -0.2969  0.0007
                                            0.0000  0.0000  0.0051  0.0013 -0.0019
    25. (1.96834) LP ( 2) F   5           s(  0.00%)p 1.00( 99.90%)d 0.00(  0.10%)
                                            0.0000  0.0002  0.0000  0.0000 -0.9995
                                            0.0008 -0.0009  0.0000  0.0004  0.0000
                                            0.0249 -0.0203  0.0000 -0.0001  0.0000
    26. (1.93351) LP ( 3) F   5           s(  0.32%)p99.99( 99.57%)d 0.35(  0.11%)
                                           -0.0001  0.0563 -0.0067 -0.0006 -0.0003
                                            0.0000  0.6560  0.0024  0.7519  0.0016
                                            0.0000  0.0000 -0.0068  0.0166  0.0284
    27. (0.02980) RY*( 1) S   1           s(  0.00%)p 1.00( 52.15%)d 0.92( 47.85%)
                                            0.0000  0.0000  0.0000  0.0003  0.0000
                                            0.0000 -0.0002 -0.0005  0.0000  0.1822
                                            0.6988  0.0000 -0.0001 -0.0004  0.0000
                                           -0.0011  0.6917 -0.0004 -0.0004
    28. (0.01797) RY*( 2) S   1           s( 20.98%)p 0.20(  4.13%)d 3.57( 74.89%)
                                            0.0000  0.0000  0.0359  0.4566  0.0020
                                            0.0000  0.0000  0.0001  0.0000  0.0000
                                            0.0001  0.0000 -0.0710 -0.1904  0.0217
                                           -0.0001  0.0003  0.4309  0.7501
    29. (0.01746) RY*( 3) S   1           s(  0.01%)p 0.00(  0.00%)d 1.00( 99.99%)
                                            0.0000  0.0000  0.0007  0.0092  0.0000
                                            0.0000  0.0001  0.0006  0.0000  0.0000
                                            0.0001  0.0000 -0.0014 -0.0037 -0.9998
                                            0.0012  0.0000  0.0106  0.0161
    30. (0.01544) RY*( 4) S   1           s(  0.00%)p 1.00(  8.28%)d11.07( 91.72%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0632  0.2808  0.0000  0.0001
                                            0.0006  0.0000  0.0000 -0.0001  0.0014
                                            0.9577  0.0012  0.0000  0.0000
    31. (0.00555) RY*( 5) S   1           s(  0.00%)p 1.00( 91.91%)d 0.09(  8.09%)
                                            0.0000  0.0000  0.0001  0.0009  0.0001
                                            0.0000  0.0578  0.9570  0.0000  0.0000
                                            0.0006  0.0000 -0.0001 -0.0010  0.0002
                                           -0.2844 -0.0003 -0.0003 -0.0007
    32. (0.00488) RY*( 6) S   1           s( 34.78%)p 1.26( 43.79%)d 0.62( 21.43%)
                                            0.0000  0.0000  0.0518  0.5862  0.0378
                                            0.0000 -0.0001 -0.0015  0.0000  0.0000
                                           -0.0005  0.0000 -0.0769 -0.6573 -0.0010
                                            0.0004 -0.0005 -0.2462 -0.3920
    33. (0.00139) RY*( 7) S   1           s(  0.00%)p 1.00( 50.57%)d 0.98( 49.43%)
                                            0.0000  0.0000  0.0000  0.0002  0.0001
                                            0.0000  0.0000 -0.0006  0.0000 -0.0510
                                            0.7093  0.0000  0.0000  0.0000  0.0001
                                            0.0006 -0.7031  0.0002  0.0000
    34. (0.00025) RY*( 8) S   1           s( 39.52%)p 1.14( 45.09%)d 0.39( 15.39%)
                                            0.0000  0.0000  0.0110  0.5954  0.2014
                                            0.0000  0.0000 -0.0001  0.0000  0.0000
                                           -0.0001  0.0000 -0.0812  0.6666  0.0002
                                            0.0001  0.0001  0.2171 -0.3268
    35. (0.00001) RY*( 9) S   1           s( 97.90%)p 0.01(  1.25%)d 0.01(  0.85%)
    36. (0.00103) RY*( 1) F   2           s( 93.79%)p 0.03(  2.57%)d 0.04(  3.64%)
                                            0.0000  0.0008  0.9662 -0.0666  0.0000
                                            0.0005 -0.0036  0.0513 -0.0001 -0.1517
                                            0.0001 -0.0001 -0.0615 -0.0151  0.1800
    37. (0.00058) RY*( 2) F   2           s(  0.00%)p 1.00( 85.75%)d 0.17( 14.25%)
                                            0.0000  0.0000  0.0002  0.0035 -0.0111
                                            0.9259  0.0000  0.0015  0.0000  0.0032
                                            0.3368  0.1705  0.0003 -0.0004 -0.0003
    38. (0.00051) RY*( 3) F   2           s( 50.85%)p 0.95( 48.31%)d 0.02(  0.84%)
                                            0.0000  0.0000  0.1553  0.6960  0.0000
                                           -0.0046 -0.0021  0.1890  0.0005  0.6688
                                           -0.0017 -0.0008  0.0798 -0.0189 -0.0405
    39. (0.00021) RY*( 4) F   2           s(  1.75%)p35.44( 61.95%)d20.77( 36.30%)
                                            0.0000 -0.0027 -0.0814  0.1041  0.0000
                                           -0.0003 -0.0163  0.7254  0.0047 -0.3050
                                           -0.0010 -0.0001 -0.0874 -0.5922 -0.0683
    40. (0.00006) RY*( 5) F   2           s(  5.47%)p 0.97(  5.32%)d16.30( 89.21%)
    41. (0.00005) RY*( 6) F   2           s(  0.00%)p 1.00(  0.76%)d99.99( 99.24%)
    42. (0.00003) RY*( 7) F   2           s(  0.00%)p 1.00( 13.59%)d 6.36( 86.41%)
    43. (0.00001) RY*( 8) F   2           s(  1.35%)p 0.92(  1.25%)d71.94( 97.40%)
    44. (0.00002) RY*( 9) F   2           s(  0.84%)p42.63( 35.82%)d75.38( 63.34%)
    45. (0.00000) RY*(10) F   2           s( 45.95%)p 0.98( 45.07%)d 0.20(  8.98%)
    46. (0.00103) RY*( 1) F   3           s( 73.54%)p 0.23( 16.79%)d 0.13(  9.67%)
                                            0.0000 -0.0001  0.8539  0.0793  0.0018
                                           -0.3863  0.0000 -0.0003  0.0083  0.1365
                                           -0.0001  0.2326  0.0001 -0.2015  0.0449
    47. (0.00023) RY*( 2) F   3           s(  0.00%)p 1.00( 78.30%)d 0.28( 21.70%)
                                            0.0000  0.0000  0.0000  0.0004  0.0000
                                           -0.0011 -0.0092  0.8848  0.0000  0.0019
                                           -0.3353 -0.0007 -0.3234  0.0017 -0.0003
    48. (0.00021) RY*( 3) F   3           s(  8.54%)p 6.06( 51.77%)d 4.65( 39.69%)
                                            0.0000 -0.0064 -0.0620  0.2855  0.0131
                                           -0.3512  0.0000 -0.0023 -0.0114  0.6278
                                            0.0014 -0.4063  0.0007  0.4309 -0.2147
    49. (0.00008) RY*( 4) F   3           s( 27.66%)p 1.24( 34.43%)d 1.37( 37.91%)
    50. (0.00006) RY*( 5) F   3           s( 13.20%)p 5.28( 69.67%)d 1.30( 17.13%)
    51. (0.00003) RY*( 6) F   3           s(  1.83%)p 0.93(  1.71%)d52.77( 96.47%)
    52. (0.00002) RY*( 7) F   3           s(  0.00%)p 1.00( 12.71%)d 6.87( 87.29%)
    53. (0.00001) RY*( 8) F   3           s(  0.00%)p 1.00(  9.07%)d10.02( 90.93%)
    54. (0.00000) RY*( 9) F   3           s( 70.25%)p 0.36( 25.17%)d 0.07(  4.58%)
    55. (0.00000) RY*(10) F   3           s(  4.99%)p 0.13(  0.65%)d18.92( 94.36%)
    56. (0.00103) RY*( 1) F   4           s( 73.54%)p 0.23( 16.80%)d 0.13(  9.66%)
                                            0.0000 -0.0001  0.8539  0.0793 -0.0018
                                            0.3864  0.0000  0.0003  0.0083  0.1364
                                           -0.0002 -0.2325 -0.0002 -0.2014  0.0448
    57. (0.00023) RY*( 2) F   4           s(  0.00%)p 1.00( 78.29%)d 0.28( 21.71%)
                                            0.0000  0.0000 -0.0011  0.0025  0.0000
                                            0.0026 -0.0092  0.8847 -0.0001  0.0042
                                            0.3356  0.0030 -0.3233  0.0020 -0.0012
    58. (0.00021) RY*( 3) F   4           s(  8.53%)p 6.07( 51.79%)d 4.65( 39.68%)
                                            0.0000 -0.0064 -0.0621  0.2854 -0.0131
                                            0.3512  0.0000 -0.0060 -0.0114  0.6278
                                           -0.0017  0.4065  0.0026  0.4307 -0.2147
    59. (0.00008) RY*( 4) F   4           s( 27.66%)p 1.24( 34.42%)d 1.37( 37.93%)
    60. (0.00006) RY*( 5) F   4           s( 13.21%)p 5.27( 69.66%)d 1.30( 17.13%)
    61. (0.00003) RY*( 6) F   4           s(  1.83%)p 0.93(  1.71%)d52.80( 96.47%)
    62. (0.00002) RY*( 7) F   4           s(  0.00%)p 1.00( 12.73%)d 6.86( 87.27%)
    63. (0.00001) RY*( 8) F   4           s(  0.00%)p 1.00(  9.06%)d10.03( 90.94%)
    64. (0.00000) RY*( 9) F   4           s( 70.24%)p 0.36( 25.18%)d 0.07(  4.58%)
    65. (0.00000) RY*(10) F   4           s(  4.98%)p 0.13(  0.66%)d18.93( 94.36%)
    66. (0.00103) RY*( 1) F   5           s( 93.80%)p 0.03(  2.56%)d 0.04(  3.64%)
                                            0.0000  0.0008  0.9662 -0.0663  0.0000
                                           -0.0002  0.0036 -0.0517 -0.0001 -0.1515
                                            0.0000  0.0001  0.0617 -0.0151  0.1798
    67. (0.00058) RY*( 2) F   5           s(  0.00%)p 1.00( 85.78%)d 0.17( 14.22%)
                                            0.0000  0.0000  0.0003  0.0022  0.0111
                                           -0.9261  0.0000 -0.0012  0.0000  0.0020
                                            0.3363 -0.1704 -0.0003 -0.0003 -0.0002
    68. (0.00051) RY*( 3) F   5           s( 50.85%)p 0.95( 48.31%)d 0.02(  0.84%)
                                            0.0000  0.0000  0.1550  0.6960  0.0000
                                            0.0029  0.0021 -0.1880  0.0005  0.6692
                                           -0.0011  0.0006 -0.0798 -0.0185 -0.0407
    69. (0.00021) RY*( 4) F   5           s(  1.76%)p35.18( 61.88%)d20.67( 36.36%)
                                            0.0000 -0.0027 -0.0815  0.1046  0.0000
                                            0.0003  0.0163 -0.7254  0.0047 -0.3039
                                           -0.0009  0.0000  0.0868 -0.5928 -0.0678
    70. (0.00006) RY*( 5) F   5           s(  5.47%)p 0.97(  5.33%)d16.30( 89.19%)
    71. (0.00005) RY*( 6) F   5           s(  0.00%)p 1.00(  0.75%)d99.99( 99.25%)
    72. (0.00003) RY*( 7) F   5           s(  0.00%)p 1.00( 13.57%)d 6.37( 86.43%)
    73. (0.00001) RY*( 8) F   5           s(  1.36%)p 0.92(  1.24%)d71.82( 97.40%)
    74. (0.00002) RY*( 9) F   5           s(  0.84%)p42.78( 35.86%)d75.52( 63.30%)
    75. (0.00000) RY*(10) F   5           s( 45.93%)p 0.98( 45.09%)d 0.20(  8.97%)
    76. (0.15547) BD*( 1) S   1 - F   2  
                ( 77.82%)   0.8822* S   1 s(  8.53%)p 9.34( 79.64%)d 1.39( 11.83%)
                                            0.0000  0.0000  0.2918 -0.0132 -0.0008
                                            0.0000  0.0006  0.0000  0.0000 -0.6945
                                            0.0656  0.0000 -0.5469  0.1032 -0.0004
                                           -0.0001  0.1165 -0.2932  0.1369
                ( 22.18%)  -0.4709* F   2 s( 15.31%)p 5.52( 84.52%)d 0.01(  0.18%)
                                            0.0000  0.3912  0.0033 -0.0001 -0.0009
                                            0.0000  0.7074 -0.0018  0.5871 -0.0029
                                           -0.0001  0.0000  0.0350 -0.0233  0.0033
    77. (0.13312) BD*( 1) S   1 - F   3  
                ( 84.50%)   0.9193* S   1 s(  7.06%)p 8.46( 59.66%)d 4.72( 33.29%)
                                            0.0000  0.0000 -0.1870  0.1886 -0.0035
                                            0.0000 -0.7045  0.0519  0.0000 -0.0005
                                            0.0001  0.0000  0.2670  0.1621 -0.0007
                                            0.0313 -0.0001 -0.5157  0.2568
                ( 15.50%)  -0.3936* F   3 s( 14.64%)p 5.82( 85.24%)d 0.01(  0.12%)
                                            0.0000 -0.3824 -0.0110  0.0035  0.9232
                                           -0.0022  0.0005  0.0000 -0.0107 -0.0008
                                            0.0000  0.0000  0.0000 -0.0298  0.0177
    78. (0.13314) BD*( 1) S   1 - F   4  
                ( 84.51%)   0.9193* S   1 s(  7.05%)p 8.46( 59.66%)d 4.72( 33.29%)
                                            0.0000  0.0000  0.1869 -0.1886  0.0035
                                            0.0000 -0.7045  0.0518  0.0000 -0.0006
                                            0.0000  0.0000 -0.2670 -0.1621  0.0007
                                            0.0313  0.0001  0.5157 -0.2568
                ( 15.49%)  -0.3936* F   4 s( 14.63%)p 5.83( 85.25%)d 0.01(  0.12%)
                                            0.0000  0.3823  0.0110 -0.0035  0.9232
                                           -0.0022  0.0001  0.0000  0.0107  0.0008
                                            0.0000  0.0000  0.0000  0.0298 -0.0176
    79. (0.15534) BD*( 1) S   1 - F   5  
                ( 77.83%)   0.8822* S   1 s(  8.54%)p 9.32( 79.62%)d 1.39( 11.84%)
                                            0.0000  0.0000 -0.2919  0.0133  0.0008
                                            0.0000  0.0005 -0.0001  0.0000 -0.6941
                                            0.0656  0.0000  0.5472 -0.1033  0.0004
                                           -0.0001  0.1166  0.2932 -0.1371
                ( 22.17%)  -0.4709* F   5 s( 15.33%)p 5.51( 84.50%)d 0.01(  0.18%)
                                            0.0000 -0.3915 -0.0033  0.0002 -0.0009
                                            0.0000  0.7069 -0.0018 -0.5875  0.0029
                                            0.0001  0.0000  0.0350  0.0233 -0.0033


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) S   1 - F   2   129.0  270.1   125.2  270.0   3.8      --     --    --
     2. BD (   1) S   1 - F   3    94.2    0.0    56.7  180.0 150.9     89.3  180.0   3.5
     3. BD (   1) S   1 - F   4    94.2  180.0    56.7    0.1 150.9     89.3    0.0   3.5
     4. BD (   1) S   1 - F   5   129.1   90.1   125.2   90.0   3.8      --     --    --
    16. LP (   2) F   2             --     --     90.0    0.1   --       --     --    --
    17. LP (   3) F   2             --     --     41.1  270.0   --       --     --    --
    19. LP (   2) F   3             --     --      5.6    0.2   --       --     --    --
    20. LP (   3) F   3             --     --     90.0  270.0   --       --     --    --
    22. LP (   2) F   4             --     --      5.6  180.7   --       --     --    --
    23. LP (   3) F   4             --     --     89.9   90.0   --       --     --    --
    25. LP (   2) F   5             --     --     90.0  180.0   --       --     --    --
    26. LP (   3) F   5             --     --     41.1   90.0   --       --     --    --
    76. BD*(   1) S   1 - F   2   129.0  270.1   125.2  270.0   3.8      --     --    --
    77. BD*(   1) S   1 - F   3    94.2    0.0    56.7  180.0 150.9     89.3  180.0   3.5
    78. BD*(   1) S   1 - F   4    94.2  180.0    56.7    0.1 150.9     89.3    0.0   3.5
    79. BD*(   1) S   1 - F   5   129.1   90.1   125.2   90.0   3.8      --     --    --


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) S   1 - F   2        / 34. RY*(   8) S   1                    0.70    1.41    0.028
   1. BD (   1) S   1 - F   2        / 77. BD*(   1) S   1 - F   3           24.78    1.12    0.152
   1. BD (   1) S   1 - F   2        / 78. BD*(   1) S   1 - F   4           24.79    1.12    0.152
   2. BD (   1) S   1 - F   3        / 34. RY*(   8) S   1                    0.81    1.25    0.029
   2. BD (   1) S   1 - F   3        / 36. RY*(   1) F   2                    0.78    2.52    0.041
   2. BD (   1) S   1 - F   3        / 66. RY*(   1) F   5                    0.78    2.52    0.041
   2. BD (   1) S   1 - F   3        / 76. BD*(   1) S   1 - F   2           18.23    0.77    0.108
   2. BD (   1) S   1 - F   3        / 77. BD*(   1) S   1 - F   3            2.53    0.96    0.045
   2. BD (   1) S   1 - F   3        / 78. BD*(   1) S   1 - F   4           48.26    0.96    0.194
   2. BD (   1) S   1 - F   3        / 79. BD*(   1) S   1 - F   5           18.24    0.77    0.108
   3. BD (   1) S   1 - F   4        / 34. RY*(   8) S   1                    0.81    1.25    0.029
   3. BD (   1) S   1 - F   4        / 36. RY*(   1) F   2                    0.78    2.52    0.040
   3. BD (   1) S   1 - F   4        / 66. RY*(   1) F   5                    0.78    2.52    0.041
   3. BD (   1) S   1 - F   4        / 76. BD*(   1) S   1 - F   2           18.23    0.77    0.108
   3. BD (   1) S   1 - F   4        / 77. BD*(   1) S   1 - F   3           48.25    0.96    0.194
   3. BD (   1) S   1 - F   4        / 78. BD*(   1) S   1 - F   4            2.53    0.96    0.045
   3. BD (   1) S   1 - F   4        / 79. BD*(   1) S   1 - F   5           18.25    0.77    0.108
   4. BD (   1) S   1 - F   5        / 34. RY*(   8) S   1                    0.70    1.41    0.028
   4. BD (   1) S   1 - F   5        / 77. BD*(   1) S   1 - F   3           24.79    1.13    0.152
   4. BD (   1) S   1 - F   5        / 78. BD*(   1) S   1 - F   4           24.79    1.13    0.152
  10. CR (   1) F   2                / 77. BD*(   1) S   1 - F   3            0.52   24.85    0.105
  10. CR (   1) F   2                / 78. BD*(   1) S   1 - F   4            0.52   24.85    0.105
  11. CR (   1) F   3                / 78. BD*(   1) S   1 - F   4            1.90   24.80    0.201
  12. CR (   1) F   4                / 77. BD*(   1) S   1 - F   3            1.90   24.80    0.200
  13. CR (   1) F   5                / 77. BD*(   1) S   1 - F   3            0.52   24.85    0.105
  13. CR (   1) F   5                / 78. BD*(   1) S   1 - F   4            0.52   24.85    0.105
  14. LP (   1) S   1                / 46. RY*(   1) F   3                    0.60    2.55    0.035
  14. LP (   1) S   1                / 56. RY*(   1) F   4                    0.60    2.55    0.035
  14. LP (   1) S   1                / 76. BD*(   1) S   1 - F   2            0.91    0.76    0.024
  14. LP (   1) S   1                / 79. BD*(   1) S   1 - F   5            0.91    0.76    0.024
  15. LP (   1) F   2                / 32. RY*(   6) S   1                    1.10    1.70    0.039
  15. LP (   1) F   2                / 33. RY*(   7) S   1                    0.53    1.86    0.028
  15. LP (   1) F   2                / 77. BD*(   1) S   1 - F   3            1.26    1.45    0.040
  15. LP (   1) F   2                / 78. BD*(   1) S   1 - F   4            1.26    1.45    0.039
  16. LP (   2) F   2                / 29. RY*(   3) S   1                    2.48    1.12    0.047
  16. LP (   2) F   2                / 30. RY*(   4) S   1                    1.01    1.07    0.030
  16. LP (   2) F   2                / 31. RY*(   5) S   1                    0.56    0.91    0.020
  16. LP (   2) F   2                / 77. BD*(   1) S   1 - F   3            3.82    0.74    0.049
  16. LP (   2) F   2                / 78. BD*(   1) S   1 - F   4            3.82    0.74    0.049
  17. LP (   3) F   2                / 27. RY*(   1) S   1                    0.84    0.92    0.025
  17. LP (   3) F   2                / 28. RY*(   2) S   1                    4.07    1.05    0.059
  17. LP (   3) F   2                / 32. RY*(   6) S   1                    0.65    0.99    0.023
  17. LP (   3) F   2                / 79. BD*(   1) S   1 - F   5           10.53    0.56    0.070
  18. LP (   1) F   3                / 31. RY*(   5) S   1                    1.54    1.54    0.043
  18. LP (   1) F   3                / 76. BD*(   1) S   1 - F   2            0.73    1.18    0.027
  18. LP (   1) F   3                / 78. BD*(   1) S   1 - F   4            5.40    1.36    0.079
  18. LP (   1) F   3                / 79. BD*(   1) S   1 - F   5            0.73    1.18    0.027
  19. LP (   2) F   3                / 30. RY*(   4) S   1                    3.84    1.05    0.057
  19. LP (   2) F   3                / 76. BD*(   1) S   1 - F   2            1.46    0.53    0.026
  19. LP (   2) F   3                / 78. BD*(   1) S   1 - F   4            2.99    0.71    0.042
  19. LP (   2) F   3                / 79. BD*(   1) S   1 - F   5            1.46    0.53    0.026
  20. LP (   3) F   3                / 29. RY*(   3) S   1                    3.46    1.06    0.055
  20. LP (   3) F   3                / 76. BD*(   1) S   1 - F   2            4.25    0.49    0.042
  20. LP (   3) F   3                / 79. BD*(   1) S   1 - F   5            4.25    0.49    0.042
  21. LP (   1) F   4                / 31. RY*(   5) S   1                    1.53    1.54    0.043
  21. LP (   1) F   4                / 76. BD*(   1) S   1 - F   2            0.73    1.18    0.027
  21. LP (   1) F   4                / 77. BD*(   1) S   1 - F   3            5.40    1.36    0.079
  21. LP (   1) F   4                / 79. BD*(   1) S   1 - F   5            0.73    1.18    0.027
  22. LP (   2) F   4                / 30. RY*(   4) S   1                    3.84    1.05    0.057
  22. LP (   2) F   4                / 76. BD*(   1) S   1 - F   2            1.45    0.53    0.026
  22. LP (   2) F   4                / 77. BD*(   1) S   1 - F   3            2.99    0.71    0.042
  22. LP (   2) F   4                / 79. BD*(   1) S   1 - F   5            1.46    0.53    0.026
  23. LP (   3) F   4                / 29. RY*(   3) S   1                    3.46    1.06    0.055
  23. LP (   3) F   4                / 76. BD*(   1) S   1 - F   2            4.25    0.49    0.042
  23. LP (   3) F   4                / 79. BD*(   1) S   1 - F   5            4.24    0.49    0.042
  24. LP (   1) F   5                / 32. RY*(   6) S   1                    1.10    1.70    0.039
  24. LP (   1) F   5                / 33. RY*(   7) S   1                    0.53    1.86    0.028
  24. LP (   1) F   5                / 77. BD*(   1) S   1 - F   3            1.26    1.45    0.040
  24. LP (   1) F   5                / 78. BD*(   1) S   1 - F   4            1.26    1.45    0.040
  25. LP (   2) F   5                / 29. RY*(   3) S   1                    2.49    1.12    0.047
  25. LP (   2) F   5                / 30. RY*(   4) S   1                    1.01    1.07    0.029
  25. LP (   2) F   5                / 31. RY*(   5) S   1                    0.56    0.91    0.020
  25. LP (   2) F   5                / 77. BD*(   1) S   1 - F   3            3.82    0.74    0.049
  25. LP (   2) F   5                / 78. BD*(   1) S   1 - F   4            3.82    0.74    0.049
  26. LP (   3) F   5                / 27. RY*(   1) S   1                    0.84    0.92    0.025
  26. LP (   3) F   5                / 28. RY*(   2) S   1                    4.08    1.05    0.059
  26. LP (   3) F   5                / 32. RY*(   6) S   1                    0.65    0.99    0.023
  26. LP (   3) F   5                / 76. BD*(   1) S   1 - F   2           10.55    0.56    0.070
  76. BD*(   1) S   1 - F   2        / 27. RY*(   1) S   1                    8.76    0.36    0.165
  76. BD*(   1) S   1 - F   2        / 28. RY*(   2) S   1                    0.76    0.50    0.059
  76. BD*(   1) S   1 - F   2        / 33. RY*(   7) S   1                    1.25    0.59    0.087
  76. BD*(   1) S   1 - F   2        / 34. RY*(   8) S   1                    0.79    0.47    0.062
  76. BD*(   1) S   1 - F   2        / 77. BD*(   1) S   1 - F   3           23.17    0.19    0.155
  76. BD*(   1) S   1 - F   2        / 78. BD*(   1) S   1 - F   4           23.21    0.19    0.155
  77. BD*(   1) S   1 - F   3        / 32. RY*(   6) S   1                    0.73    0.24    0.045
  77. BD*(   1) S   1 - F   3        / 34. RY*(   8) S   1                    5.33    0.29    0.135
  78. BD*(   1) S   1 - F   4        / 32. RY*(   6) S   1                    0.73    0.24    0.045
  78. BD*(   1) S   1 - F   4        / 34. RY*(   8) S   1                    5.32    0.29    0.135
  79. BD*(   1) S   1 - F   5        / 27. RY*(   1) S   1                    8.78    0.36    0.166
  79. BD*(   1) S   1 - F   5        / 28. RY*(   2) S   1                    0.76    0.50    0.059
  79. BD*(   1) S   1 - F   5        / 33. RY*(   7) S   1                    1.25    0.59    0.087
  79. BD*(   1) S   1 - F   5        / 34. RY*(   8) S   1                    0.79    0.47    0.062
  79. BD*(   1) S   1 - F   5        / 77. BD*(   1) S   1 - F   3           23.24    0.19    0.155
  79. BD*(   1) S   1 - F   5        / 78. BD*(   1) S   1 - F   4           23.24    0.19    0.155


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (F4S)
     1. BD (   1) S   1 - F   2          1.95073    -0.85822  78(g),77(g),34(g)
     2. BD (   1) S   1 - F   3          1.91604    -0.69232  78(g),79(g),76(g),77(g)
                                                    34(g),66(v),36(v)
     3. BD (   1) S   1 - F   4          1.91603    -0.69205  77(g),79(g),76(g),78(g)
                                                    34(g),66(v),36(v)
     4. BD (   1) S   1 - F   5          1.95073    -0.85876  77(g),78(g),34(g)
     5. CR (   1) S   1                  2.00000   -86.79772   
     6. CR (   2) S   1                  1.99997   -10.53605   
     7. CR (   3) S   1                  1.99998    -6.17337   
     8. CR (   4) S   1                  1.99998    -6.17493   
     9. CR (   5) S   1                  1.99998    -6.16899   
    10. CR (   1) F   2                  1.99998   -24.58830  77(v),78(v)
    11. CR (   1) F   3                  1.99998   -24.53145  78(v)
    12. CR (   1) F   4                  1.99998   -24.53141  77(v)
    13. CR (   1) F   5                  1.99998   -24.58830  78(v),77(v)
    14. LP (   1) S   1                  1.99826    -0.67772  79(g),76(g),46(v),56(v)
    15. LP (   1) F   2                  1.99766    -1.18750  77(v),78(v),32(v),33(v)
    16. LP (   2) F   2                  1.96836    -0.47363  77(v),78(v),29(v),30(v)
                                                    31(v)
    17. LP (   3) F   2                  1.93359    -0.47830  79(v),28(v),27(v),32(v)
    18. LP (   1) F   3                  1.99784    -1.09732  78(v),31(v),76(v),79(v)
    19. LP (   2) F   3                  1.96474    -0.44827  30(v),78(v),79(v),76(v)
    20. LP (   3) F   3                  1.93296    -0.41259  76(v),79(v),29(v)
    21. LP (   1) F   4                  1.99784    -1.09729  77(v),31(v),79(v),76(v)
    22. LP (   2) F   4                  1.96475    -0.44821  30(v),77(v),79(v),76(v)
    23. LP (   3) F   4                  1.93297    -0.41251  76(v),79(v),29(v)
    24. LP (   1) F   5                  1.99766    -1.18745  78(v),77(v),32(v),33(v)
    25. LP (   2) F   5                  1.96834    -0.47376  78(v),77(v),29(v),30(v)
                                                    31(v)
    26. LP (   3) F   5                  1.93351    -0.47844  76(v),28(v),27(v),32(v)
    27. RY*(   1) S   1                  0.02980     0.44277   
    28. RY*(   2) S   1                  0.01797     0.57551   
    29. RY*(   3) S   1                  0.01746     0.64394   
    30. RY*(   4) S   1                  0.01544     0.59781   
    31. RY*(   5) S   1                  0.00555     0.43977   
    32. RY*(   6) S   1                  0.00488     0.50823   
    33. RY*(   7) S   1                  0.00139     0.67421   
    34. RY*(   8) S   1                  0.00025     0.55299   
    35. RY*(   9) S   1                  0.00001     3.75656   
    36. RY*(   1) F   2                  0.00103     1.83042   
    37. RY*(   2) F   2                  0.00058     1.44023   
    38. RY*(   3) F   2                  0.00051     2.03764   
    39. RY*(   4) F   2                  0.00021     1.81597   
    40. RY*(   5) F   2                  0.00006     2.05562   
    41. RY*(   6) F   2                  0.00005     1.78032   
    42. RY*(   7) F   2                  0.00003     1.71634   
    43. RY*(   8) F   2                  0.00001     2.10538   
    44. RY*(   9) F   2                  0.00002     1.64430   
    45. RY*(  10) F   2                  0.00000     2.92733   
    46. RY*(   1) F   3                  0.00103     1.87204   
    47. RY*(   2) F   3                  0.00023     1.45804   
    48. RY*(   3) F   3                  0.00021     1.90556   
    49. RY*(   4) F   3                  0.00008     1.53771   
    50. RY*(   5) F   3                  0.00006     1.72664   
    51. RY*(   6) F   3                  0.00003     1.81373   
    52. RY*(   7) F   3                  0.00002     1.76730   
    53. RY*(   8) F   3                  0.00001     1.80172   
    54. RY*(   9) F   3                  0.00000     3.82558   
    55. RY*(  10) F   3                  0.00000     1.93175   
    56. RY*(   1) F   4                  0.00103     1.87212   
    57. RY*(   2) F   4                  0.00023     1.45813   
    58. RY*(   3) F   4                  0.00021     1.90516   
    59. RY*(   4) F   4                  0.00008     1.53791   
    60. RY*(   5) F   4                  0.00006     1.72680   
    61. RY*(   6) F   4                  0.00003     1.81377   
    62. RY*(   7) F   4                  0.00002     1.76719   
    63. RY*(   8) F   4                  0.00001     1.80183   
    64. RY*(   9) F   4                  0.00000     3.82518   
    65. RY*(  10) F   4                  0.00000     1.93167   
    66. RY*(   1) F   5                  0.00103     1.83072   
    67. RY*(   2) F   5                  0.00058     1.44013   
    68. RY*(   3) F   5                  0.00051     2.03743   
    69. RY*(   4) F   5                  0.00021     1.81673   
    70. RY*(   5) F   5                  0.00006     2.05590   
    71. RY*(   6) F   5                  0.00005     1.78027   
    72. RY*(   7) F   5                  0.00003     1.71656   
    73. RY*(   8) F   5                  0.00001     2.10585   
    74. RY*(   9) F   5                  0.00002     1.64384   
    75. RY*(  10) F   5                  0.00000     2.92723   
    76. BD*(   1) S   1 - F   2          0.15547     0.07973  79(g),78(g),77(g),27(g)
                                                    33(g),34(g),28(g)
    77. BD*(   1) S   1 - F   3          0.13312     0.26668  78(g),79(g),76(g),34(g)
                                                    32(g)
    78. BD*(   1) S   1 - F   4          0.13314     0.26657  77(g),79(g),76(g),34(g)
                                                    32(g)
    79. BD*(   1) S   1 - F   5          0.15534     0.08011  76(g),77(g),78(g),27(g)
                                                    33(g),34(g),28(g)
       -------------------------------
              Total Lewis   51.32184  ( 98.6958%)
        Valence non-Lewis    0.57708  (  1.1098%)
        Rydberg non-Lewis    0.10109  (  0.1944%)
       -------------------------------
            Total unit  1   52.00000  (100.0000%)
           Charge unit  1    0.00000
 1|1| IMPERIAL COLLEGE-SKCH-135-030|FOpt|RB3LYP|6-31G(d,p)|F4S1|SJL1218
 |14-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral
 =grid=ultrafine pop=(full,nbo)||sf4 optimisation||0,1|S,-0.5057300875,
 0.6909515308,-0.2830874894|F,-1.7493345085,-0.1524156011,0.2510096332|
 F,-0.2897402942,1.219456019,1.2887432177|F,-0.7252956701,-0.0657912559
 ,-1.7583649358|F,0.7057786603,-0.3146825028,-0.0327130358||Version=EM6
 4W-G09RevD.01|State=1-A|HF=-797.4595244|RMSD=9.086e-009|RMSF=1.244e-00
 4|Dipole=0.0060159,0.3214187,-0.1358714|Quadrupole=1.1063983,1.0313019
 ,-2.1377002,-0.1973139,-0.4883259,-1.6269912|PG=C01 [X(F4S1)]||@


 WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS.
 WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO...
 AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY
 Job cpu time:       0 days  0 hours  5 minutes 10.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 14 11:21:47 2019.
 Link1:  Proceeding to internal job step number  2.
 ----------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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=3,18=1,28=1,40=1/1,7;
 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:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 ----------------
 sf4 optimisation
 ----------------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 S,0,-0.5057300875,0.6909515308,-0.2830874894
 F,0,-1.7493345085,-0.1524156011,0.2510096332
 F,0,-0.2897402942,1.219456019,1.2887432177
 F,0,-0.7252956701,-0.0657912559,-1.7583649358
 F,0,0.7057786603,-0.3146825028,-0.0327130358
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5947         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.6723         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.6725         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.5943         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)               87.3096         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)               87.3498         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              101.9124         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              171.5011         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)               87.3399         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)               87.2995         calculate D2E/DX2 analytically  !
 ! D1    D(2,1,4,3)            -51.1187         calculate D2E/DX2 analytically  !
 ! D2    D(2,1,5,3)            -86.685          calculate D2E/DX2 analytically  !
 ! D3    D(2,1,5,4)             86.7176         calculate D2E/DX2 analytically  !
 ! D4    D(3,1,5,4)            173.4025         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       -0.505730    0.690952   -0.283087
      2          9           0       -1.749335   -0.152416    0.251010
      3          9           0       -0.289740    1.219456    1.288743
      4          9           0       -0.725296   -0.065791   -1.758365
      5          9           0        0.705779   -0.314683   -0.032713
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  S    0.000000
     2  F    1.594704   0.000000
     3  F    1.672310   2.255956   0.000000
     4  F    1.672517   2.256933   3.335631   0.000000
     5  F    1.594284   2.476774   2.256299   2.255614   0.000000
 Stoichiometry    F4S
 Framework group  C1[X(F4S)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000033    0.000121    0.390571
      2          9           0        0.001292   -1.238761   -0.613546
      3          9           0        1.667746    0.001197    0.266667
      4          9           0       -1.667885   -0.000663    0.266630
      5          9           0       -0.001213    1.238012   -0.614099
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      6.3044247      3.9611810      3.0822508
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    79 symmetry adapted cartesian basis functions of A   symmetry.
 There are    79 symmetry adapted basis functions of A   symmetry.
    79 basis functions,   164 primitive gaussians,    79 cartesian basis functions
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       292.8568217374 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    5 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=    79 RedAO= T EigKep=  3.48D-03  NBF=    79
 NBsUse=    79 1.00D-06 EigRej= -1.00D+00 NBFU=    79
 Initial guess from the checkpoint file:  "H:\justin\1styearlab\sjl1218_sf4_opt_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Keep R1 ints in memory in canonical form, NReq=5933369.
 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) =  -797.459524395     A.U. after    1 cycles
            NFock=  1  Conv=0.14D-08     -V/T= 2.0052
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    79
 NBasis=    79 NAE=    26 NBE=    26 NFC=     0 NFV=     0
 NROrb=     79 NOA=    26 NOB=    26 NVA=    53 NVB=    53
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     6 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=11111
          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 canonical form, NReq=5893885.
          There are    18 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     15 vectors produced by pass  0 Test12= 7.66D-15 5.56D-09 XBig12= 2.36D+01 3.33D+00.
 AX will form    15 AO Fock derivatives at one time.
     15 vectors produced by pass  1 Test12= 7.66D-15 5.56D-09 XBig12= 4.69D+00 5.90D-01.
     15 vectors produced by pass  2 Test12= 7.66D-15 5.56D-09 XBig12= 1.17D-01 1.53D-01.
     15 vectors produced by pass  3 Test12= 7.66D-15 5.56D-09 XBig12= 1.46D-03 1.70D-02.
     15 vectors produced by pass  4 Test12= 7.66D-15 5.56D-09 XBig12= 5.51D-06 7.54D-04.
     15 vectors produced by pass  5 Test12= 7.66D-15 5.56D-09 XBig12= 1.04D-08 3.08D-05.
      7 vectors produced by pass  6 Test12= 7.66D-15 5.56D-09 XBig12= 1.27D-11 8.18D-07.
      3 vectors produced by pass  7 Test12= 7.66D-15 5.56D-09 XBig12= 9.64D-15 2.02D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.33D-15
 Solved reduced A of dimension   100 with    15 vectors.
 Isotropic polarizability for W=    0.000000       22.31 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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -89.19358 -24.77402 -24.77392 -24.70223 -24.70215
 Alpha  occ. eigenvalues --   -8.21384  -6.17946  -6.17806  -6.17181  -1.32209
 Alpha  occ. eigenvalues --   -1.26031  -1.19450  -1.17974  -0.78963  -0.61586
 Alpha  occ. eigenvalues --   -0.59429  -0.57938  -0.50823  -0.49109  -0.47590
 Alpha  occ. eigenvalues --   -0.47345  -0.42577  -0.41715  -0.40579  -0.39776
 Alpha  occ. eigenvalues --   -0.34281
 Alpha virt. eigenvalues --   -0.07953  -0.00776   0.05873   0.25353   0.29949
 Alpha virt. eigenvalues --    0.30264   0.30589   0.54170   0.56898   0.57817
 Alpha virt. eigenvalues --    0.80838   0.84312   1.07954   1.09460   1.10542
 Alpha virt. eigenvalues --    1.12452   1.12695   1.17991   1.18742   1.19760
 Alpha virt. eigenvalues --    1.29229   1.30480   1.34385   1.41905   1.44843
 Alpha virt. eigenvalues --    1.45636   1.73013   1.73331   1.73729   1.74133
 Alpha virt. eigenvalues --    1.76650   1.79790   1.80384   1.83026   1.84569
 Alpha virt. eigenvalues --    1.85305   1.96413   1.97138   1.98574   1.99012
 Alpha virt. eigenvalues --    1.99597   2.03678   2.04296   2.14828   2.37952
 Alpha virt. eigenvalues --    2.42486   2.72756   2.80275   3.77382   3.89093
 Alpha virt. eigenvalues --    4.08401   4.37811   4.90058
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                           O         O         O         O         O
     Eigenvalues --   -89.19358 -24.77402 -24.77392 -24.70223 -24.70215
   1 1   S  1S          0.99613   0.00001   0.00001   0.00000   0.00000
   2        2S          0.01486   0.00003   0.00003   0.00002   0.00002
   3        2PX         0.00000   0.00000   0.00000  -0.00010   0.00010
   4        2PY         0.00000  -0.00011   0.00011   0.00000   0.00000
   5        2PZ        -0.00016   0.00007   0.00007   0.00001   0.00001
   6        3S         -0.02391  -0.00014  -0.00014  -0.00056  -0.00056
   7        3PX         0.00000   0.00000   0.00000   0.00019  -0.00019
   8        3PY         0.00000   0.00042  -0.00042   0.00000   0.00000
   9        3PZ         0.00014  -0.00025  -0.00025  -0.00003  -0.00003
  10        4S          0.00194  -0.00172  -0.00171  -0.00079  -0.00078
  11        4PX         0.00000   0.00000   0.00000  -0.00115   0.00117
  12        4PY         0.00000  -0.00039   0.00039   0.00000   0.00000
  13        4PZ         0.00032   0.00084   0.00084   0.00022   0.00022
  14        5XX         0.00850   0.00010   0.00011   0.00081   0.00080
  15        5YY         0.00854   0.00049   0.00049   0.00018   0.00018
  16        5ZZ         0.00854   0.00040   0.00040   0.00019   0.00018
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000  -0.00005   0.00005
  19        5YZ         0.00000  -0.00040   0.00040   0.00000   0.00000
  20 2   F  1S         -0.00002   0.00089   0.99293  -0.00004  -0.00004
  21        2S         -0.00010  -0.00029   0.01924  -0.00009  -0.00008
  22        2PX         0.00000   0.00000   0.00000   0.00001  -0.00001
  23        2PY        -0.00003   0.00000   0.00051   0.00000   0.00000
  24        2PZ        -0.00001   0.00001   0.00043   0.00000   0.00000
  25        3S          0.00066   0.00121   0.01648   0.00047   0.00046
  26        3PX         0.00000   0.00000   0.00000  -0.00003   0.00003
  27        3PY         0.00025   0.00018  -0.00006   0.00003   0.00003
  28        3PZ         0.00013   0.00007  -0.00016   0.00000   0.00000
  29        4XX        -0.00006  -0.00019  -0.00830  -0.00017  -0.00017
  30        4YY        -0.00015  -0.00025  -0.00848  -0.00009  -0.00008
  31        4ZZ        -0.00014  -0.00019  -0.00844  -0.00007  -0.00007
  32        4XY         0.00000   0.00000   0.00000  -0.00008   0.00008
  33        4XZ         0.00000   0.00000   0.00000  -0.00005   0.00005
  34        4YZ        -0.00012   0.00004  -0.00019  -0.00003  -0.00003
  35 3   F  1S          0.00000  -0.00003  -0.00003   0.99291  -0.00542
  36        2S          0.00004  -0.00017  -0.00017   0.01921   0.00037
  37        2PX        -0.00001   0.00001   0.00001  -0.00048  -0.00005
  38        2PY         0.00000   0.00002  -0.00002   0.00000   0.00000
  39        2PZ         0.00001   0.00000   0.00000   0.00003   0.00002
  40        3S          0.00016   0.00077   0.00077   0.01652  -0.00163
  41        3PX        -0.00021  -0.00008  -0.00008  -0.00005   0.00025
  42        3PY         0.00000  -0.00009   0.00009   0.00000   0.00000
  43        3PZ        -0.00003   0.00000   0.00000  -0.00002  -0.00009
  44        4XX        -0.00010  -0.00017  -0.00017  -0.00852   0.00028
  45        4YY         0.00004  -0.00018  -0.00018  -0.00832   0.00042
  46        4ZZ         0.00004  -0.00014  -0.00014  -0.00832   0.00041
  47        4XY         0.00000   0.00009  -0.00009   0.00000   0.00000
  48        4XZ         0.00002  -0.00005  -0.00005   0.00002   0.00003
  49        4YZ         0.00000   0.00005  -0.00005   0.00000   0.00000
  50 4   F  1S          0.00000  -0.00003  -0.00003   0.00559   0.99291
  51        2S          0.00004  -0.00017  -0.00017   0.00059   0.01920
  52        2PX         0.00001  -0.00001  -0.00001   0.00005   0.00048
  53        2PY         0.00000   0.00002  -0.00002   0.00000   0.00000
  54        2PZ         0.00001   0.00000   0.00000   0.00002   0.00003
  55        3S          0.00016   0.00078   0.00077  -0.00145   0.01653
  56        3PX         0.00021   0.00008   0.00008  -0.00025   0.00005
  57        3PY         0.00000  -0.00009   0.00009   0.00000   0.00000
  58        3PZ        -0.00003   0.00000   0.00000  -0.00009  -0.00002
  59        4XX        -0.00010  -0.00017  -0.00017   0.00019  -0.00853
  60        4YY         0.00004  -0.00018  -0.00018   0.00032  -0.00833
  61        4ZZ         0.00004  -0.00015  -0.00014   0.00032  -0.00833
  62        4XY         0.00000  -0.00009   0.00009   0.00000   0.00000
  63        4XZ        -0.00002   0.00005   0.00005  -0.00003  -0.00002
  64        4YZ         0.00000   0.00005  -0.00005   0.00000   0.00000
  65 5   F  1S         -0.00002   0.99293  -0.00100  -0.00004  -0.00004
  66        2S         -0.00010   0.01924  -0.00033  -0.00009  -0.00009
  67        2PX         0.00000   0.00000   0.00000   0.00001  -0.00001
  68        2PY         0.00003  -0.00051   0.00000   0.00000   0.00000
  69        2PZ        -0.00001   0.00043   0.00000   0.00000   0.00000
  70        3S          0.00066   0.01648   0.00118   0.00047   0.00046
  71        3PX         0.00000   0.00000   0.00000  -0.00003   0.00003
  72        3PY        -0.00025   0.00006  -0.00018  -0.00003  -0.00003
  73        3PZ         0.00013  -0.00017   0.00007   0.00000   0.00000
  74        4XX        -0.00006  -0.00830  -0.00017  -0.00017  -0.00017
  75        4YY        -0.00015  -0.00848  -0.00023  -0.00009  -0.00009
  76        4ZZ        -0.00014  -0.00844  -0.00017  -0.00007  -0.00007
  77        4XY         0.00000   0.00000   0.00000   0.00008  -0.00008
  78        4XZ         0.00000   0.00000   0.00000  -0.00005   0.00005
  79        4YZ         0.00012   0.00019  -0.00004   0.00003   0.00003
                           6         7         8         9        10
                           O         O         O         O         O
     Eigenvalues --    -8.21384  -6.17946  -6.17806  -6.17181  -1.32209
   1 1   S  1S         -0.27997   0.00000   0.00000  -0.00566   0.03192
   2        2S          1.02288  -0.00001   0.00000   0.02153  -0.14256
   3        2PX         0.00000  -0.00104   0.99099  -0.00012  -0.00002
   4        2PY         0.00000   0.99102   0.00104   0.00026  -0.00014
   5        2PZ        -0.01922  -0.00025   0.00012   0.99130   0.04736
   6        3S          0.06801   0.00000   0.00000  -0.00064   0.28278
   7        3PX         0.00000  -0.00003   0.03124   0.00000   0.00005
   8        3PY         0.00000   0.03126   0.00003   0.00001   0.00027
   9        3PZ        -0.00358  -0.00001   0.00000   0.02912  -0.09512
  10        4S         -0.00893   0.00000   0.00000  -0.00744   0.00579
  11        4PX         0.00000   0.00001  -0.00425   0.00000   0.00000
  12        4PY         0.00000  -0.00593  -0.00001   0.00000  -0.00001
  13        4PZ        -0.00067   0.00000   0.00000  -0.00333   0.01373
  14        5XX        -0.01323   0.00000   0.00000   0.00213  -0.01001
  15        5YY        -0.01373   0.00000   0.00000   0.00025   0.00602
  16        5ZZ        -0.01461   0.00000   0.00000  -0.00214  -0.00374
  17        5XY         0.00000   0.00000   0.00000   0.00000  -0.00003
  18        5XZ         0.00000   0.00000  -0.00218   0.00000   0.00000
  19        5YZ         0.00000  -0.00439   0.00000   0.00000  -0.00012
  20 2   F  1S          0.00008   0.00005   0.00000  -0.00033  -0.13296
  21        2S          0.00089  -0.00089   0.00000  -0.00260   0.29577
  22        2PX         0.00000   0.00000   0.00004   0.00000  -0.00005
  23        2PY         0.00023  -0.00024   0.00000  -0.00041   0.05692
  24        2PZ         0.00015  -0.00023   0.00000  -0.00010   0.04173
  25        3S         -0.00334   0.00292   0.00000   0.00915   0.27491
  26        3PX         0.00000   0.00000  -0.00067   0.00000  -0.00003
  27        3PY        -0.00227   0.00286   0.00000   0.00339   0.03383
  28        3PZ        -0.00158   0.00272   0.00000   0.00153   0.02398
  29        4XX         0.00069  -0.00056   0.00000  -0.00181   0.00297
  30        4YY         0.00001   0.00009   0.00000  -0.00052   0.01634
  31        4ZZ         0.00036   0.00052   0.00000  -0.00214   0.01146
  32        4XY         0.00000   0.00000  -0.00076   0.00000  -0.00002
  33        4XZ         0.00000   0.00000  -0.00060   0.00000  -0.00001
  34        4YZ        -0.00045   0.00107   0.00000   0.00022   0.01106
  35 3   F  1S         -0.00001   0.00000   0.00010  -0.00013  -0.05386
  36        2S          0.00031   0.00000   0.00139  -0.00074   0.11937
  37        2PX        -0.00016   0.00000  -0.00036  -0.00001  -0.03419
  38        2PY         0.00000   0.00000   0.00000   0.00000  -0.00001
  39        2PZ         0.00001   0.00000   0.00003   0.00007  -0.00301
  40        3S         -0.00104   0.00000  -0.00454   0.00308   0.10704
  41        3PX         0.00216   0.00000   0.00401  -0.00048  -0.01768
  42        3PY         0.00000  -0.00023   0.00000   0.00000  -0.00001
  43        3PZ        -0.00004   0.00000  -0.00030  -0.00050  -0.00200
  44        4XX        -0.00086   0.00000  -0.00065  -0.00057   0.00984
  45        4YY         0.00026   0.00000   0.00100  -0.00048   0.00270
  46        4ZZ         0.00024   0.00000   0.00099  -0.00049   0.00249
  47        4XY         0.00000   0.00073   0.00000   0.00000   0.00001
  48        4XZ         0.00000   0.00000   0.00004   0.00074  -0.00034
  49        4YZ         0.00000  -0.00013   0.00000   0.00000   0.00000
  50 4   F  1S         -0.00001   0.00000  -0.00010  -0.00013  -0.05378
  51        2S          0.00031   0.00000  -0.00139  -0.00074   0.11919
  52        2PX         0.00016   0.00000  -0.00036   0.00001   0.03414
  53        2PY         0.00000   0.00000   0.00000   0.00000   0.00004
  54        2PZ         0.00001   0.00000  -0.00003   0.00007  -0.00301
  55        3S         -0.00104   0.00000   0.00454   0.00308   0.10688
  56        3PX        -0.00216   0.00000   0.00401   0.00047   0.01766
  57        3PY         0.00000  -0.00023   0.00000   0.00000   0.00001
  58        3PZ        -0.00004   0.00000   0.00030  -0.00050  -0.00200
  59        4XX        -0.00086   0.00000   0.00065  -0.00057   0.00983
  60        4YY         0.00026   0.00000  -0.00100  -0.00048   0.00270
  61        4ZZ         0.00024   0.00000  -0.00098  -0.00049   0.00249
  62        4XY         0.00000  -0.00073   0.00000   0.00000   0.00000
  63        4XZ         0.00000   0.00000   0.00004  -0.00074   0.00034
  64        4YZ         0.00000  -0.00013   0.00000   0.00000   0.00000
  65 5   F  1S          0.00008  -0.00005   0.00000  -0.00033  -0.13357
  66        2S          0.00089   0.00089   0.00000  -0.00260   0.29717
  67        2PX         0.00000   0.00000   0.00004   0.00000   0.00006
  68        2PY        -0.00023  -0.00024   0.00000   0.00041  -0.05713
  69        2PZ         0.00015   0.00023   0.00000  -0.00010   0.04197
  70        3S         -0.00334  -0.00292   0.00000   0.00916   0.27612
  71        3PX         0.00000   0.00000  -0.00067   0.00000   0.00004
  72        3PY         0.00228   0.00286   0.00000  -0.00339  -0.03392
  73        3PZ        -0.00159  -0.00272   0.00000   0.00153   0.02410
  74        4XX         0.00069   0.00056   0.00000  -0.00181   0.00300
  75        4YY         0.00001  -0.00008   0.00000  -0.00052   0.01640
  76        4ZZ         0.00036  -0.00052   0.00000  -0.00214   0.01153
  77        4XY         0.00000   0.00000   0.00076   0.00000  -0.00002
  78        4XZ         0.00000   0.00000  -0.00060   0.00000   0.00001
  79        4YZ         0.00045   0.00107   0.00000  -0.00022  -0.01110
                          11        12        13        14        15
                           O         O         O         O         O
     Eigenvalues --    -1.26031  -1.19450  -1.17974  -0.78963  -0.61586
   1 1   S  1S          0.00006   0.00003   0.01072   0.06580  -0.00003
   2        2S         -0.00025  -0.00015  -0.04778  -0.28582   0.00013
   3        2PX        -0.00010  -0.07048   0.00024  -0.00001   0.00027
   4        2PY         0.06531  -0.00008  -0.00002  -0.00001  -0.16408
   5        2PZ         0.00004  -0.00008  -0.01820   0.01740   0.00012
   6        3S          0.00051   0.00030   0.09722   0.71058  -0.00033
   7        3PX         0.00021   0.14542  -0.00051   0.00002  -0.00071
   8        3PY        -0.13155   0.00016   0.00004   0.00003   0.42436
   9        3PZ        -0.00009   0.00015   0.03461  -0.04948  -0.00030
  10        4S          0.00003   0.00005   0.01638   0.07645  -0.00017
  11        4PX         0.00000  -0.00122   0.00000  -0.00001  -0.00002
  12        4PY         0.00611   0.00000   0.00000   0.00000   0.03822
  13        4PZ         0.00002  -0.00001  -0.00112   0.04098  -0.00002
  14        5XX         0.00001   0.00020   0.05102  -0.01873  -0.00004
  15        5YY         0.00002  -0.00011  -0.02764  -0.00534   0.00002
  16        5ZZ        -0.00004  -0.00009  -0.02282  -0.01019   0.00004
  17        5XY         0.00000   0.00001   0.00006  -0.00001   0.00002
  18        5XZ        -0.00006  -0.01106   0.00004   0.00000   0.00010
  19        5YZ         0.04808  -0.00003   0.00000  -0.00002  -0.06690
  20 2   F  1S         -0.16143   0.00040   0.07539   0.06733  -0.04901
  21        2S          0.36555  -0.00090  -0.16884  -0.15613   0.09627
  22        2PX        -0.00004   0.01547  -0.00003  -0.00016   0.00008
  23        2PY         0.04625  -0.00006  -0.01085   0.14516  -0.22767
  24        2PZ         0.04200  -0.00005  -0.00691   0.11601  -0.29145
  25        3S          0.33682  -0.00092  -0.17249  -0.18896   0.19114
  26        3PX        -0.00003   0.00809  -0.00001  -0.00010   0.00003
  27        3PY         0.02685  -0.00006  -0.01122   0.08275  -0.12924
  28        3PZ         0.02391  -0.00005  -0.00773   0.06181  -0.17318
  29        4XX         0.00591   0.00000   0.00021  -0.00595  -0.00282
  30        4YY         0.01676  -0.00003  -0.00642   0.00516  -0.00956
  31        4ZZ         0.01315  -0.00002  -0.00450   0.00120  -0.01492
  32        4XY        -0.00001   0.00078   0.00000  -0.00001   0.00000
  33        4XZ        -0.00001   0.00045   0.00000  -0.00001   0.00001
  34        4YZ         0.00954  -0.00002  -0.00357   0.00872  -0.01295
  35 3   F  1S         -0.00023  -0.16043  -0.14672   0.06031  -0.00008
  36        2S          0.00052   0.35479   0.32531  -0.12979   0.00017
  37        2PX        -0.00011  -0.05337  -0.04419  -0.11854   0.00035
  38        2PY        -0.00860  -0.00003  -0.00002  -0.00007   0.08523
  39        2PZ         0.00000   0.00257   0.00599   0.00927  -0.00006
  40        3S          0.00047   0.34799   0.32315  -0.18270   0.00029
  41        3PX        -0.00006  -0.03551  -0.03164  -0.06388   0.00020
  42        3PY        -0.00384  -0.00002  -0.00002  -0.00004   0.05283
  43        3PZ         0.00000   0.00131   0.00324   0.00314  -0.00003
  44        4XX         0.00004   0.02152   0.01679   0.01032  -0.00002
  45        4YY         0.00001   0.00425   0.00380  -0.00014  -0.00001
  46        4ZZ         0.00001   0.00378   0.00346   0.00043   0.00000
  47        4XY        -0.00001   0.00001   0.00001   0.00001  -0.00545
  48        4XZ         0.00000  -0.00066  -0.00038  -0.00099   0.00000
  49        4YZ         0.00062   0.00000   0.00000   0.00000   0.00092
  50 4   F  1S         -0.00007   0.15939  -0.14789   0.06029   0.00003
  51        2S          0.00015  -0.35248   0.32789  -0.12974  -0.00007
  52        2PX         0.00004  -0.05304   0.04456   0.11845   0.00013
  53        2PY        -0.00859  -0.00002   0.00002   0.00005   0.08513
  54        2PZ         0.00001  -0.00252   0.00601   0.00927  -0.00006
  55        3S          0.00016  -0.34573   0.32569  -0.18264  -0.00008
  56        3PX         0.00003  -0.03528   0.03189   0.06384   0.00007
  57        3PY        -0.00384  -0.00001   0.00002   0.00001   0.05276
  58        3PZ         0.00000  -0.00128   0.00325   0.00313  -0.00004
  59        4XX         0.00001  -0.02140   0.01695   0.01032   0.00000
  60        4YY         0.00000  -0.00421   0.00383  -0.00014   0.00000
  61        4ZZ         0.00000  -0.00375   0.00348   0.00044   0.00000
  62        4XY         0.00001  -0.00001   0.00001   0.00000   0.00545
  63        4XZ         0.00000  -0.00066   0.00039   0.00099   0.00000
  64        4YZ         0.00062   0.00000   0.00000   0.00000   0.00092
  65 5   F  1S          0.16094   0.00022   0.07531   0.06739   0.04901
  66        2S         -0.36448  -0.00049  -0.16864  -0.15625  -0.09626
  67        2PX        -0.00004   0.01550  -0.00008   0.00016   0.00012
  68        2PY         0.04604   0.00005   0.01083  -0.14529  -0.22762
  69        2PZ        -0.04191  -0.00002  -0.00690   0.11626   0.29190
  70        3S         -0.33576  -0.00050  -0.17230  -0.18916  -0.19117
  71        3PX        -0.00003   0.00810  -0.00005   0.00009   0.00006
  72        3PY         0.02671   0.00004   0.01121  -0.08280  -0.12918
  73        3PZ        -0.02384  -0.00002  -0.00772   0.06193   0.17344
  74        4XX        -0.00590   0.00000   0.00021  -0.00596   0.00282
  75        4YY        -0.01670  -0.00002  -0.00641   0.00516   0.00954
  76        4ZZ        -0.01312  -0.00001  -0.00450   0.00122   0.01494
  77        4XY         0.00001  -0.00077   0.00001  -0.00001   0.00000
  78        4XZ        -0.00001   0.00045  -0.00001   0.00001   0.00001
  79        4YZ         0.00951   0.00001   0.00357  -0.00874  -0.01296
                          16        17        18        19        20
                           O         O         O         O         O
     Eigenvalues --    -0.59429  -0.57938  -0.50823  -0.49109  -0.47590
   1 1   S  1S          0.00000   0.01790   0.00001  -0.00892   0.00002
   2        2S          0.00000  -0.08082  -0.00005   0.04205  -0.00009
   3        2PX        -0.16386   0.00007   0.00020   0.00004   0.06269
   4        2PY        -0.00028  -0.00011   0.00001   0.00006   0.00003
   5        2PZ        -0.00008  -0.16190  -0.00002   0.04375  -0.00009
   6        3S          0.00000   0.19427   0.00005  -0.08994   0.00021
   7        3PX         0.42852  -0.00019  -0.00054  -0.00009  -0.16811
   8        3PY         0.00073   0.00030  -0.00004  -0.00017  -0.00009
   9        3PZ         0.00020   0.42087   0.00006  -0.11307   0.00023
  10        4S          0.00001   0.09882   0.00022  -0.09800   0.00019
  11        4PX         0.02143  -0.00001  -0.00003   0.00004   0.01975
  12        4PY         0.00009   0.00012   0.00003   0.00018   0.00024
  13        4PZ         0.00003   0.09960  -0.00005   0.03882  -0.00002
  14        5XX         0.00006   0.03512  -0.00013  -0.07790   0.00009
  15        5YY        -0.00002   0.01269   0.00009   0.09955  -0.00010
  16        5ZZ        -0.00004  -0.06743   0.00002  -0.01977   0.00001
  17        5XY         0.00006   0.00002   0.08653  -0.00015  -0.00015
  18        5XZ        -0.04351   0.00004  -0.00009  -0.00008  -0.06288
  19        5YZ        -0.00009   0.00000   0.00002   0.00008   0.00006
  20 2   F  1S         -0.00005  -0.02219   0.00000   0.00478   0.00000
  21        2S          0.00011   0.04058   0.00003  -0.01655  -0.00001
  22        2PX         0.20548   0.00014  -0.39576   0.00021   0.33470
  23        2PY        -0.00015  -0.30984  -0.00026  -0.03233   0.00112
  24        2PZ        -0.00028   0.06200  -0.00014   0.40723  -0.00096
  25        3S          0.00021   0.09699  -0.00009   0.01365   0.00006
  26        3PX         0.13687   0.00008  -0.28563   0.00016   0.24165
  27        3PY        -0.00009  -0.20043  -0.00020  -0.02681   0.00078
  28        3PZ        -0.00017   0.05480  -0.00011   0.28954  -0.00066
  29        4XX        -0.00002  -0.00221   0.00004  -0.00559  -0.00002
  30        4YY         0.00000  -0.02379   0.00000  -0.01110   0.00006
  31        4ZZ        -0.00001   0.00724   0.00001   0.01449  -0.00006
  32        4XY         0.01125   0.00002  -0.01583   0.00002   0.01418
  33        4XZ         0.00803   0.00000  -0.01575  -0.00001   0.00754
  34        4YZ        -0.00001  -0.00264  -0.00002   0.01268   0.00000
  35 3   F  1S          0.05172   0.01464  -0.00005  -0.01622  -0.00906
  36        2S         -0.11417  -0.02927   0.00010   0.02239   0.00860
  37        2PX        -0.29913  -0.08299   0.00044   0.20169   0.18608
  38        2PY        -0.00005   0.00003   0.20581   0.00009  -0.00043
  39        2PZ        -0.01274   0.13119  -0.00021  -0.04845  -0.24222
  40        3S         -0.17248  -0.05583   0.00016   0.07980   0.04818
  41        3PX        -0.18255  -0.05115   0.00028   0.12981   0.12486
  42        3PY        -0.00002   0.00002   0.16445   0.00005  -0.00037
  43        3PZ        -0.01729   0.08397  -0.00016  -0.03369  -0.18663
  44        4XX         0.01618   0.00490  -0.00003  -0.01433  -0.01928
  45        4YY        -0.00105   0.00244  -0.00002  -0.00148  -0.00082
  46        4ZZ        -0.00212  -0.00031   0.00000  -0.00696  -0.00352
  47        4XY         0.00000   0.00000  -0.01522  -0.00001   0.00002
  48        4XZ         0.00247  -0.00868   0.00002   0.00236   0.01513
  49        4YZ         0.00000   0.00000  -0.00246   0.00000   0.00002
  50 4   F  1S         -0.05170   0.01468   0.00003  -0.01622   0.00911
  51        2S          0.11413  -0.02938  -0.00003   0.02241  -0.00868
  52        2PX        -0.29886   0.08322   0.00052  -0.20140   0.18657
  53        2PY        -0.00014   0.00016  -0.20556  -0.00006   0.00039
  54        2PZ         0.01282   0.13101   0.00048  -0.04795   0.24213
  55        3S          0.17238  -0.05596  -0.00021   0.07976  -0.04840
  56        3PX        -0.18239   0.05130   0.00035  -0.12961   0.12518
  57        3PY        -0.00009   0.00011  -0.16427  -0.00005   0.00030
  58        3PZ         0.01734   0.08383   0.00036  -0.03331   0.18657
  59        4XX        -0.01616   0.00491   0.00006  -0.01430   0.01931
  60        4YY         0.00106   0.00243   0.00000  -0.00148   0.00082
  61        4ZZ         0.00212  -0.00032   0.00001  -0.00695   0.00354
  62        4XY        -0.00001   0.00001  -0.01521  -0.00001   0.00003
  63        4XZ         0.00247   0.00866   0.00003  -0.00233   0.01512
  64        4YZ         0.00000   0.00000   0.00246   0.00000   0.00001
  65 5   F  1S          0.00002  -0.02217   0.00000   0.00474   0.00000
  66        2S         -0.00004   0.04054   0.00003  -0.01645   0.00003
  67        2PX         0.20606  -0.00043   0.39656   0.00057   0.33360
  68        2PY         0.00021   0.31030   0.00041   0.03449   0.00125
  69        2PZ         0.00021   0.06228  -0.00025   0.40810   0.00012
  70        3S         -0.00007   0.09688  -0.00007   0.01366  -0.00010
  71        3PX         0.13725  -0.00028   0.28621   0.00040   0.24084
  72        3PY         0.00014   0.20073   0.00030   0.02830   0.00087
  73        3PZ         0.00014   0.05499  -0.00018   0.29010   0.00006
  74        4XX         0.00002  -0.00221   0.00004  -0.00558   0.00004
  75        4YY        -0.00003  -0.02382  -0.00001  -0.01121  -0.00006
  76        4ZZ         0.00001   0.00728   0.00000   0.01458   0.00003
  77        4XY        -0.01127   0.00003  -0.01585  -0.00002  -0.01414
  78        4XZ         0.00806  -0.00001   0.01579   0.00003   0.00750
  79        4YZ         0.00000   0.00266   0.00002  -0.01264   0.00003
                          21        22        23        24        25
                           O         O         O         O         O
     Eigenvalues --    -0.47345  -0.42577  -0.41715  -0.40579  -0.39776
   1 1   S  1S          0.00001   0.00663   0.00000   0.00002  -0.00001
   2        2S         -0.00004  -0.03198   0.00000  -0.00007   0.00004
   3        2PX        -0.00013   0.00002  -0.00001  -0.01174   0.00001
   4        2PY        -0.00875  -0.00001  -0.00979   0.00001  -0.00003
   5        2PZ         0.00002  -0.04308   0.00000  -0.00010   0.00004
   6        3S          0.00006   0.07255   0.00000   0.00018  -0.00008
   7        3PX         0.00034  -0.00005   0.00003   0.03816  -0.00002
   8        3PY         0.02133   0.00003   0.02528  -0.00001   0.00006
   9        3PZ        -0.00005   0.11651  -0.00001   0.00027  -0.00010
  10        4S          0.00018   0.06110   0.00001   0.00013  -0.00010
  11        4PX        -0.00019   0.00024  -0.00027  -0.12380   0.00008
  12        4PY         0.11612   0.00008   0.11004  -0.00033   0.00022
  13        4PZ        -0.00027   0.10357  -0.00002   0.00021  -0.00009
  14        5XX         0.00017  -0.07452  -0.00002  -0.00014   0.00011
  15        5YY        -0.00017   0.01701   0.00004   0.00003  -0.00006
  16        5ZZ         0.00002   0.04061  -0.00001   0.00007  -0.00003
  17        5XY         0.00000  -0.00013   0.00004  -0.00003  -0.03352
  18        5XZ         0.00007   0.00006  -0.00015  -0.04225   0.00003
  19        5YZ         0.05261   0.00002   0.02829  -0.00010   0.00005
  20 2   F  1S         -0.00102  -0.00404  -0.00641   0.00001   0.00000
  21        2S         -0.00464   0.01223   0.01884  -0.00004  -0.00001
  22        2PX        -0.00109   0.00037   0.00017  -0.25718  -0.26377
  23        2PY         0.39796   0.17138   0.02742  -0.00017  -0.00030
  24        2PZ        -0.25860  -0.05392   0.16456  -0.00042   0.00015
  25        3S          0.04153   0.02212   0.03780  -0.00004   0.00008
  26        3PX        -0.00077   0.00022   0.00015  -0.15094  -0.16690
  27        3PY         0.27302   0.12864   0.01947  -0.00008  -0.00020
  28        3PZ        -0.17063  -0.04324   0.12094  -0.00032   0.00013
  29        4XX        -0.00402  -0.00605  -0.00557   0.00000   0.00000
  30        4YY         0.01649   0.01158   0.00439   0.00000  -0.00002
  31        4ZZ        -0.01854  -0.00028   0.00924  -0.00002   0.00000
  32        4XY        -0.00005  -0.00001   0.00001  -0.00084  -0.00542
  33        4XZ        -0.00002   0.00001  -0.00001  -0.00497  -0.00223
  34        4YZ         0.00297   0.00198   0.00580  -0.00002   0.00000
  35 3   F  1S          0.00005  -0.00553  -0.00001  -0.00500   0.00000
  36        2S         -0.00005   0.00594  -0.00002  -0.00804   0.00003
  37        2PX        -0.00090   0.24373  -0.00043  -0.13295   0.00010
  38        2PY         0.05392  -0.00011   0.44190  -0.00135  -0.41465
  39        2PZ         0.00031   0.34991  -0.00110  -0.38952   0.00013
  40        3S         -0.00023   0.01848   0.00013   0.07735  -0.00006
  41        3PX        -0.00059   0.17348  -0.00033  -0.10893   0.00008
  42        3PY         0.02893  -0.00010   0.31016  -0.00095  -0.29652
  43        3PZ         0.00026   0.24390  -0.00079  -0.27827   0.00010
  44        4XX         0.00007  -0.01440   0.00001   0.00242   0.00000
  45        4YY         0.00000  -0.00141  -0.00004  -0.01162   0.00003
  46        4ZZ         0.00002   0.00204  -0.00002  -0.01162   0.00001
  47        4XY        -0.00138   0.00000  -0.01648   0.00005   0.01437
  48        4XZ        -0.00002  -0.01352   0.00004   0.01396   0.00000
  49        4YZ         0.00192  -0.00001   0.00161   0.00000  -0.00368
  50 4   F  1S          0.00002  -0.00556   0.00001   0.00498  -0.00001
  51        2S         -0.00002   0.00594   0.00002   0.00806   0.00001
  52        2PX         0.00005  -0.24328  -0.00036  -0.13385   0.00021
  53        2PY         0.05391   0.00043   0.44059  -0.00069   0.41620
  54        2PZ        -0.00055   0.34868   0.00079   0.39068  -0.00063
  55        3S         -0.00011   0.01878  -0.00014  -0.07730   0.00005
  56        3PX         0.00002  -0.17312  -0.00027  -0.10958   0.00016
  57        3PY         0.02892   0.00031   0.30924  -0.00048   0.29761
  58        3PZ        -0.00041   0.24304   0.00057   0.27909  -0.00044
  59        4XX         0.00000  -0.01439  -0.00001  -0.00246   0.00001
  60        4YY         0.00001  -0.00145   0.00003   0.01161   0.00001
  61        4ZZ         0.00001   0.00200   0.00002   0.01163  -0.00001
  62        4XY         0.00138   0.00002   0.01643  -0.00003   0.01442
  63        4XZ        -0.00003   0.01347   0.00003   0.01400  -0.00002
  64        4YZ         0.00192   0.00001   0.00159   0.00000   0.00368
  65 5   F  1S          0.00104  -0.00405   0.00642  -0.00003   0.00002
  66        2S          0.00464   0.01226  -0.01889   0.00009  -0.00008
  67        2PX        -0.00121   0.00074  -0.00098  -0.25678   0.26393
  68        2PY         0.39761  -0.17116   0.02726  -0.00067   0.00040
  69        2PZ         0.25659  -0.05366  -0.16445   0.00022  -0.00032
  70        3S         -0.04179   0.02210  -0.03781   0.00013  -0.00008
  71        3PX        -0.00085   0.00046  -0.00061  -0.15067   0.16696
  72        3PY         0.27276  -0.12849   0.01935  -0.00046   0.00028
  73        3PZ         0.16919  -0.04307  -0.12085   0.00016  -0.00023
  74        4XX         0.00405  -0.00605   0.00557  -0.00003   0.00002
  75        4YY        -0.01642   0.01158  -0.00439   0.00004  -0.00003
  76        4ZZ         0.01849  -0.00026  -0.00925   0.00002  -0.00003
  77        4XY         0.00006  -0.00003   0.00002   0.00083  -0.00543
  78        4XZ        -0.00002   0.00001  -0.00003  -0.00498   0.00224
  79        4YZ         0.00305  -0.00199   0.00580  -0.00002   0.00002
                          26        27        28        29        30
                           O         V         V         V         V
     Eigenvalues --    -0.34281  -0.07953  -0.00776   0.05873   0.25353
   1 1   S  1S          0.03358  -0.00004   0.05101   0.00002  -0.04725
   2        2S         -0.15990   0.00015  -0.19100  -0.00009  -0.00990
   3        2PX        -0.00001   0.00007   0.00011  -0.27692   0.00006
   4        2PY        -0.00002  -0.24502  -0.00012  -0.00011   0.00025
   5        2PZ        -0.13178  -0.00015   0.21187   0.00008   0.16826
   6        3S          0.36417  -0.00062   0.75975   0.00029  -1.33425
   7        3PX         0.00002  -0.00019  -0.00033   0.87227  -0.00021
   8        3PY         0.00007   0.74051   0.00035   0.00035  -0.00100
   9        3PZ         0.36755   0.00046  -0.66939  -0.00026  -0.66324
  10        4S          0.37376   0.00016   0.09599   0.00027   2.26029
  11        4PX         0.00004  -0.00036  -0.00018   0.71074   0.00039
  12        4PY         0.00002   0.60096   0.00083   0.00000   0.00145
  13        4PZ         0.05214   0.00006  -0.42514  -0.00020   0.22200
  14        5XX        -0.09870   0.00000   0.00370  -0.00004  -0.05556
  15        5YY         0.01343   0.00010  -0.04910   0.00000  -0.08553
  16        5ZZ         0.04290  -0.00006   0.01368   0.00004   0.09125
  17        5XY        -0.00006   0.00000   0.00013  -0.00005   0.00016
  18        5XZ         0.00001  -0.00011  -0.00001   0.04116   0.00001
  19        5YZ         0.00000   0.13788   0.00026  -0.00008   0.00008
  20 2   F  1S          0.00829  -0.04083   0.04460   0.00005   0.03592
  21        2S         -0.00789   0.03130  -0.10165  -0.00003  -0.08294
  22        2PX         0.00003  -0.00022   0.00043  -0.11932   0.00013
  23        2PY        -0.01726   0.08086  -0.30933  -0.00025  -0.05529
  24        2PZ        -0.13423   0.24234  -0.11055  -0.00016   0.02093
  25        3S         -0.07287   0.40512  -0.28643  -0.00058  -0.36580
  26        3PX         0.00004  -0.00022   0.00037  -0.14060   0.00014
  27        3PY        -0.02056   0.10169  -0.28531  -0.00031  -0.14758
  28        3PZ        -0.10978   0.23288  -0.10919  -0.00020  -0.11838
  29        4XX         0.00497  -0.02467   0.00002   0.00001   0.00211
  30        4YY         0.00174  -0.02592   0.01298   0.00006   0.00687
  31        4ZZ         0.00274  -0.03915  -0.00357   0.00005  -0.01944
  32        4XY         0.00001   0.00000  -0.00002   0.00456  -0.00002
  33        4XZ         0.00000   0.00001  -0.00001   0.00710   0.00001
  34        4YZ        -0.00590   0.00167   0.00015   0.00001  -0.03195
  35 3   F  1S          0.00979   0.00001   0.01678   0.06130   0.02935
  36        2S         -0.00748  -0.00001  -0.04515  -0.09861  -0.00424
  37        2PX         0.27204   0.00011   0.17182   0.30475  -0.05059
  38        2PY         0.00004  -0.15374  -0.00005   0.00023  -0.00015
  39        2PZ        -0.27846  -0.00007   0.09498  -0.07520   0.01217
  40        3S         -0.10187  -0.00008  -0.07814  -0.50034  -0.42794
  41        3PX         0.21686   0.00014   0.14523   0.34143   0.13193
  42        3PY         0.00004  -0.15637  -0.00008   0.00029  -0.00005
  43        3PZ        -0.20417  -0.00004   0.09216  -0.04540  -0.01617
  44        4XX        -0.00257   0.00000   0.00496   0.01601  -0.01032
  45        4YY         0.00798   0.00001  -0.00560   0.01942   0.03399
  46        4ZZ         0.00988   0.00001  -0.00525   0.02188   0.04053
  47        4XY         0.00000  -0.00185   0.00001   0.00000  -0.00003
  48        4XZ         0.00500  -0.00001   0.00525  -0.00654   0.01454
  49        4YZ         0.00000   0.00732   0.00001  -0.00001   0.00002
  50 4   F  1S          0.00978  -0.00002   0.01682  -0.06127   0.02933
  51        2S         -0.00747   0.00008  -0.04521   0.09856  -0.00431
  52        2PX        -0.27215   0.00034  -0.17206   0.30463   0.05044
  53        2PY        -0.00011  -0.15373  -0.00010   0.00010   0.00007
  54        2PZ        -0.27862  -0.00009   0.09491   0.07526   0.01217
  55        3S         -0.10177  -0.00002  -0.07840   0.50006  -0.42749
  56        3PX        -0.21694   0.00028  -0.14547   0.34127  -0.13197
  57        3PY        -0.00009  -0.15635  -0.00015   0.00017  -0.00017
  58        3PZ        -0.20429  -0.00008   0.09210   0.04546  -0.01618
  59        4XX        -0.00258   0.00002   0.00496  -0.01601  -0.01035
  60        4YY         0.00798   0.00002  -0.00559  -0.01942   0.03394
  61        4ZZ         0.00987   0.00001  -0.00524  -0.02187   0.04047
  62        4XY         0.00000   0.00185  -0.00001   0.00001  -0.00008
  63        4XZ        -0.00501   0.00000  -0.00525  -0.00654  -0.01454
  64        4YZ         0.00000   0.00731   0.00001  -0.00001   0.00001
  65 5   F  1S          0.00830   0.04077   0.04470   0.00000   0.03596
  66        2S         -0.00790  -0.03112  -0.10168  -0.00006  -0.08271
  67        2PX        -0.00005  -0.00021  -0.00032  -0.11930  -0.00014
  68        2PY         0.01710   0.08006   0.30935   0.00000   0.05497
  69        2PZ        -0.13413  -0.24219  -0.11112   0.00007   0.02110
  70        3S         -0.07287  -0.40496  -0.28773   0.00022  -0.36707
  71        3PX        -0.00006  -0.00020  -0.00027  -0.14065  -0.00020
  72        3PY         0.02041   0.10098   0.28546  -0.00005   0.14737
  73        3PZ        -0.10971  -0.23279  -0.10981   0.00008  -0.11853
  74        4XX         0.00497   0.02469   0.00010  -0.00001   0.00223
  75        4YY         0.00174   0.02593   0.01308  -0.00004   0.00705
  76        4ZZ         0.00273   0.03918  -0.00345  -0.00005  -0.01937
  77        4XY         0.00001   0.00000  -0.00001  -0.00455  -0.00001
  78        4XZ         0.00000   0.00000   0.00000   0.00710  -0.00002
  79        4YZ         0.00589   0.00168  -0.00015   0.00001   0.03199
                          31        32        33        34        35
                           V         V         V         V         V
     Eigenvalues --     0.29949   0.30264   0.30589   0.54170   0.56898
   1 1   S  1S          0.00006  -0.00005   0.01882   0.00000   0.00000
   2        2S          0.00017  -0.00015   0.05709   0.00005   0.00001
   3        2PX         0.00005   0.21248   0.00062  -0.00006  -0.04762
   4        2PY         0.26145  -0.00016  -0.00041   0.00002  -0.00006
   5        2PZ         0.00003  -0.00055   0.17654   0.00001   0.00000
   6        3S          0.00214  -0.00187   0.72131   0.00029   0.00000
   7        3PX        -0.00028  -0.94168  -0.00277   0.00026   0.23228
   8        3PY        -1.09759   0.00064   0.00165  -0.00007   0.00027
   9        3PZ        -0.00029   0.00245  -0.79005  -0.00008   0.00000
  10        4S         -0.00478   0.00428  -1.63088  -0.00085  -0.00006
  11        4PX         0.00097   1.89124   0.00553  -0.00017  -0.38585
  12        4PY         1.56648  -0.00066  -0.00220   0.00009  -0.00023
  13        4PZ         0.00241  -0.00500   1.70886   0.00049   0.00005
  14        5XX         0.00002   0.00006   0.00643  -0.00089  -0.00001
  15        5YY        -0.00003   0.00030  -0.10072   0.00145  -0.00017
  16        5ZZ         0.00008  -0.00028   0.08077  -0.00057   0.00017
  17        5XY        -0.00004  -0.00001  -0.00002   0.81132  -0.00089
  18        5XZ         0.00025   0.17226   0.00048   0.00090   0.78933
  19        5YZ         0.01267   0.00014   0.00013   0.00002   0.00083
  20 2   F  1S         -0.01881   0.00016  -0.05052  -0.00003  -0.00002
  21        2S         -0.10307   0.00025  -0.01801   0.00019  -0.00008
  22        2PX         0.00009  -0.03857  -0.00016   0.20702   0.21621
  23        2PY        -0.17738   0.00044  -0.06295   0.00031   0.00016
  24        2PZ        -0.07780   0.00044  -0.11085  -0.00012   0.00004
  25        3S          0.55887  -0.00319   0.82459   0.00012   0.00031
  26        3PX        -0.00016  -0.17269  -0.00073  -0.06398  -0.05203
  27        3PY        -0.07222  -0.00058   0.19913   0.00005   0.00001
  28        3PZ         0.04405  -0.00005   0.00105   0.00013   0.00003
  29        4XX        -0.06357   0.00034  -0.06458   0.00016   0.00008
  30        4YY        -0.05996   0.00005  -0.01249  -0.00010  -0.00018
  31        4ZZ        -0.04233   0.00028  -0.07405   0.00007  -0.00009
  32        4XY        -0.00006  -0.04128  -0.00016  -0.05891  -0.07905
  33        4XZ        -0.00005  -0.02360  -0.00008  -0.07913  -0.02224
  34        4YZ         0.03411  -0.00017   0.03562  -0.00003  -0.00002
  35 3   F  1S         -0.00003   0.04368  -0.02573  -0.00002  -0.00699
  36        2S          0.00011   0.08553  -0.00777   0.00015   0.14452
  37        2PX        -0.00011  -0.17847   0.02431   0.00015  -0.01007
  38        2PY        -0.05966  -0.00008   0.00016  -0.23511   0.00028
  39        2PZ        -0.00025  -0.07310  -0.08563  -0.00033  -0.22338
  40        3S          0.00010  -0.87178   0.39243   0.00003  -0.09488
  41        3PX        -0.00021   0.08112  -0.13438  -0.00014  -0.02951
  42        3PY        -0.13255   0.00021   0.00010   0.07684  -0.00014
  43        3PZ        -0.00022  -0.01276  -0.14304   0.00007   0.08614
  44        4XX         0.00001   0.02775   0.00166   0.00017   0.05551
  45        4YY         0.00006   0.08885  -0.03639  -0.00008   0.04360
  46        4ZZ         0.00002   0.09466  -0.03495   0.00002   0.05992
  47        4XY         0.02868  -0.00008   0.00000  -0.10733   0.00014
  48        4XZ        -0.00002  -0.01638   0.02070  -0.00013  -0.10581
  49        4YZ         0.00526  -0.00002   0.00001   0.00352  -0.00006
  50 4   F  1S         -0.00012  -0.04355  -0.02598  -0.00003   0.00699
  51        2S         -0.00003  -0.08547  -0.00825  -0.00005  -0.14451
  52        2PX        -0.00016  -0.17829  -0.02531  -0.00009  -0.01010
  53        2PY        -0.05969  -0.00007  -0.00001   0.23505  -0.00019
  54        2PZ        -0.00007   0.07357  -0.08522   0.00023   0.22332
  55        3S          0.00186   0.86964   0.39745   0.00038   0.09490
  56        3PX         0.00055   0.08051   0.13489   0.00020  -0.02950
  57        3PY        -0.13255   0.00014   0.00021  -0.07687   0.00001
  58        3PZ        -0.00021   0.01360  -0.14295  -0.00014  -0.08616
  59        4XX         0.00000  -0.02775   0.00150   0.00002  -0.05549
  60        4YY        -0.00019  -0.08866  -0.03690  -0.00012  -0.04361
  61        4ZZ        -0.00018  -0.09448  -0.03549  -0.00011  -0.05991
  62        4XY        -0.02866   0.00008   0.00008  -0.10731   0.00011
  63        4XZ        -0.00004  -0.01625  -0.02078  -0.00010  -0.10579
  64        4YZ         0.00526  -0.00002  -0.00003  -0.00352  -0.00003
  65 5   F  1S          0.01854   0.00011  -0.05058  -0.00003   0.00001
  66        2S          0.10331  -0.00007  -0.01843   0.00021   0.00012
  67        2PX         0.00010  -0.03847  -0.00008  -0.20655   0.21684
  68        2PY        -0.17738   0.00002   0.06363  -0.00034   0.00021
  69        2PZ         0.07760   0.00021  -0.11123  -0.00012   0.00006
  70        3S         -0.55530  -0.00147   0.82670   0.00004  -0.00029
  71        3PX        -0.00015  -0.17267  -0.00029   0.06374  -0.05215
  72        3PY        -0.07348   0.00049  -0.19875  -0.00005  -0.00005
  73        3PZ        -0.04361   0.00011   0.00121   0.00013  -0.00004
  74        4XX         0.06336   0.00005  -0.06480   0.00017  -0.00008
  75        4YY         0.05999   0.00003  -0.01274  -0.00009   0.00023
  76        4ZZ         0.04210   0.00017  -0.07418   0.00008   0.00005
  77        4XY         0.00006   0.04130   0.00007  -0.05863   0.07923
  78        4XZ        -0.00006  -0.02366  -0.00005   0.07915  -0.02249
  79        4YZ         0.03391   0.00002  -0.03578   0.00004  -0.00001
                          36        37        38        39        40
                           V         V         V         V         V
     Eigenvalues --     0.57817   0.80838   0.84312   1.07954   1.09460
   1 1   S  1S          0.00130  -0.00001  -0.00364   0.00167  -0.00002
   2        2S          0.01641   0.00006   0.00319   0.00054  -0.00006
   3        2PX         0.00002  -0.00005  -0.00005   0.00001   0.00002
   4        2PY        -0.00001   0.03361   0.00010  -0.00006   0.00000
   5        2PZ        -0.06731  -0.00008  -0.01345  -0.01874  -0.00005
   6        3S          0.08952  -0.00007  -0.09057   0.06355  -0.00064
   7        3PX        -0.00008   0.00013   0.00022  -0.00004  -0.00013
   8        3PY         0.00003  -0.09069  -0.00038   0.00029  -0.00003
   9        3PZ         0.26684   0.00035   0.05049   0.11927   0.00037
  10        4S         -0.26117  -0.00032   0.01899  -0.18076   0.00119
  11        4PX         0.00010   0.00024  -0.00002  -0.00002  -0.00053
  12        4PY        -0.00003  -0.12298  -0.00001  -0.00068  -0.00008
  13        4PZ        -0.09791  -0.00010   0.06599  -0.12150  -0.00043
  14        5XX        -0.03841  -0.00160   0.86860  -0.30783   0.00034
  15        5YY        -0.70306   0.00130  -0.51698   0.20385  -0.00018
  16        5ZZ         0.75568   0.00026  -0.38802   0.05498  -0.00061
  17        5XY         0.00108   0.00000   0.00114   0.00023  -0.46682
  18        5XZ        -0.00017  -0.00085  -0.00003   0.00000   0.00068
  19        5YZ         0.00042   0.89335   0.00168   0.00023   0.00005
  20 2   F  1S         -0.01006   0.01112  -0.01185   0.03200   0.00009
  21        2S          0.08121  -0.60895   0.16799   0.52667   0.00157
  22        2PX         0.00016   0.00002  -0.00014  -0.00050   0.46826
  23        2PY        -0.13439  -0.06734   0.04675  -0.32919  -0.00081
  24        2PZ         0.24333  -0.04214   0.03326  -0.12156   0.00001
  25        3S         -0.02559   0.82609  -0.15160  -1.04916  -0.00328
  26        3PX        -0.00014   0.00021  -0.00010   0.00060  -0.54451
  27        3PY         0.12815  -0.18858   0.10596   0.33234   0.00084
  28        3PZ        -0.03524  -0.15709   0.08987   0.10716  -0.00011
  29        4XX         0.01723  -0.21135   0.11945   0.26022   0.00053
  30        4YY         0.12004  -0.21224   0.03074   0.22381   0.00068
  31        4ZZ        -0.07128  -0.26444   0.01920   0.25055   0.00086
  32        4XY        -0.00013   0.00001   0.00014  -0.00005   0.03588
  33        4XZ         0.00000  -0.00002   0.00007  -0.00009   0.03155
  34        4YZ        -0.03214   0.03909  -0.00394   0.01988  -0.00002
  35 3   F  1S         -0.00337  -0.00002   0.00919  -0.05190  -0.00002
  36        2S          0.05857   0.00084  -0.58333  -0.74858  -0.00018
  37        2PX        -0.00903  -0.00036   0.12528  -0.33850   0.00038
  38        2PY        -0.00016   0.11938   0.00029   0.00023  -0.37101
  39        2PZ         0.02626   0.00013  -0.05784   0.04928   0.00043
  40        3S         -0.04167  -0.00116   0.85011   1.56229   0.00044
  41        3PX        -0.02927  -0.00019   0.14679   0.24475  -0.00052
  42        3PY         0.00004  -0.07291  -0.00005  -0.00027   0.40942
  43        3PZ        -0.00869  -0.00004   0.01395  -0.03279  -0.00046
  44        4XX         0.02398   0.00016  -0.16077  -0.40681  -0.00019
  45        4YY        -0.00885   0.00042  -0.24469  -0.33975  -0.00009
  46        4ZZ         0.04856   0.00033  -0.23933  -0.33140   0.00001
  47        4XY        -0.00005   0.03817   0.00014  -0.00009   0.03525
  48        4XZ         0.00556   0.00004  -0.02646   0.01748   0.00000
  49        4YZ         0.00003   0.04125   0.00007   0.00007  -0.07499
  50 4   F  1S         -0.00337  -0.00004   0.00918  -0.05190   0.00000
  51        2S          0.05863   0.00120  -0.58326  -0.74867  -0.00002
  52        2PX         0.00903   0.00017  -0.12532   0.33847   0.00005
  53        2PY         0.00022   0.11937   0.00021  -0.00017   0.37087
  54        2PZ         0.02616  -0.00005  -0.05786   0.04930  -0.00067
  55        3S         -0.04172  -0.00152   0.85012   1.56240  -0.00023
  56        3PX         0.02927   0.00046  -0.14652  -0.24478  -0.00014
  57        3PY        -0.00007  -0.07291  -0.00025   0.00029  -0.40921
  58        3PZ        -0.00865   0.00006   0.01399  -0.03281   0.00069
  59        4XX         0.02400   0.00034  -0.16071  -0.40687  -0.00003
  60        4YY        -0.00881   0.00046  -0.24466  -0.33979  -0.00007
  61        4ZZ         0.04857   0.00045  -0.23931  -0.33144  -0.00005
  62        4XY        -0.00008  -0.03816  -0.00007  -0.00002   0.03522
  63        4XZ        -0.00552   0.00001   0.02647  -0.01748  -0.00007
  64        4YZ         0.00000   0.04122   0.00006  -0.00014   0.07495
  65 5   F  1S         -0.01006  -0.01110  -0.01188   0.03185   0.00008
  66        2S          0.08114   0.60861   0.17048   0.52421   0.00156
  67        2PX        -0.00026   0.00003   0.00014   0.00052  -0.46916
  68        2PY         0.13467  -0.06694  -0.04691   0.32859   0.00088
  69        2PZ         0.24330   0.04202   0.03334  -0.12083  -0.00002
  70        3S         -0.02545  -0.82551  -0.15512  -1.04396  -0.00322
  71        3PX         0.00016   0.00019   0.00008  -0.00063   0.54575
  72        3PY        -0.12818  -0.18876  -0.10683  -0.33182  -0.00095
  73        3PZ        -0.03509   0.15728   0.09075   0.10648  -0.00003
  74        4XX         0.01720   0.21096   0.12039   0.25914   0.00058
  75        4YY         0.12009   0.21234   0.03168   0.22252   0.00066
  76        4ZZ        -0.07136   0.26445   0.02029   0.24948   0.00085
  77        4XY        -0.00016  -0.00001   0.00013  -0.00005   0.03595
  78        4XZ         0.00001  -0.00003  -0.00005   0.00009  -0.03168
  79        4YZ         0.03198   0.03908   0.00404  -0.01985   0.00002
                          41        42        43        44        45
                           V         V         V         V         V
     Eigenvalues --     1.10542   1.12452   1.12695   1.17991   1.18742
   1 1   S  1S         -0.00002  -0.00004   0.01364  -0.00524   0.00003
   2        2S          0.00004  -0.00005   0.01673   0.00605   0.00000
   3        2PX         0.00000   0.03453   0.00011  -0.00001   0.00029
   4        2PY        -0.03557  -0.00007  -0.00003   0.00013   0.02500
   5        2PZ         0.00000  -0.00009   0.02616  -0.02735   0.00013
   6        3S         -0.00042  -0.00117   0.36846  -0.09781   0.00065
   7        3PX        -0.00006  -0.18879  -0.00059   0.00002  -0.00180
   8        3PY         0.23438   0.00042   0.00028  -0.00079  -0.13713
   9        3PZ        -0.00009   0.00059  -0.17835   0.16601  -0.00078
  10        4S          0.00034   0.00123  -0.42707  -0.15096   0.00010
  11        4PX         0.00084  -0.18423  -0.00060   0.00000   0.00395
  12        4PY        -0.42991  -0.00006  -0.00016  -0.00248  -0.40174
  13        4PZ         0.00038   0.00027  -0.06572  -0.04869   0.00066
  14        5XX         0.00059   0.00016  -0.05787  -0.08193   0.00045
  15        5YY        -0.00005   0.00009  -0.04906  -0.26558   0.00150
  16        5ZZ        -0.00040  -0.00107   0.34408   0.22744  -0.00122
  17        5XY        -0.00002   0.00060  -0.00071  -0.00001   0.00001
  18        5XZ        -0.00090   0.41605   0.00131  -0.00004  -0.00115
  19        5YZ         0.32264   0.00026   0.00031   0.00187   0.29855
  20 2   F  1S          0.05771   0.00006  -0.00856  -0.00196   0.02797
  21        2S          0.80786   0.00132  -0.24075   0.01272   0.25048
  22        2PX         0.00072  -0.39609  -0.00088   0.00027  -0.00055
  23        2PY        -0.28103  -0.00237   0.45525   0.12372   0.28366
  24        2PZ        -0.43899  -0.00053  -0.01818  -0.49068  -0.17482
  25        3S         -1.76016  -0.00246   0.45829   0.01867  -0.69571
  26        3PX        -0.00081   0.48886   0.00118  -0.00043   0.00047
  27        3PY         0.24935   0.00309  -0.59633  -0.10658  -0.43983
  28        3PZ         0.41603   0.00079   0.00297   0.64315   0.08342
  29        4XX         0.38842   0.00103  -0.13333   0.11332  -0.04042
  30        4YY         0.40859   0.00028  -0.04302   0.02435   0.22918
  31        4ZZ         0.35710   0.00061  -0.14748  -0.10237   0.16504
  32        4XY        -0.00001  -0.01705  -0.00015   0.00019  -0.00026
  33        4XZ         0.00005  -0.03010  -0.00012   0.00009  -0.00001
  34        4YZ         0.00922  -0.00023   0.05621  -0.03664   0.01110
  35 3   F  1S          0.00008   0.00585  -0.03371  -0.00469   0.00027
  36        2S          0.00085   0.24242  -0.46402  -0.04269   0.00453
  37        2PX         0.00024   0.28804  -0.33569   0.12330   0.00232
  38        2PY         0.10968   0.00159  -0.00060  -0.00271  -0.50729
  39        2PZ        -0.00063   0.34396  -0.10864   0.33705  -0.00295
  40        3S         -0.00212  -0.36016   1.00840   0.12018  -0.00985
  41        3PX         0.00000  -0.38371   0.32642  -0.18416  -0.00241
  42        3PY        -0.08067  -0.00179   0.00065   0.00328   0.61356
  43        3PZ         0.00064  -0.38300   0.12939  -0.37116   0.00329
  44        4XX         0.00057   0.05468  -0.22437  -0.03810   0.00174
  45        4YY         0.00036   0.14285  -0.22277   0.02458   0.00193
  46        4ZZ         0.00039   0.12414  -0.23928  -0.03546   0.00228
  47        4XY         0.00931  -0.00004   0.00008  -0.00023  -0.03529
  48        4XZ         0.00008  -0.04109  -0.01678   0.02010   0.00023
  49        4YZ        -0.01920   0.00012  -0.00012  -0.00036  -0.05285
  50 4   F  1S          0.00007  -0.00564  -0.03375  -0.00468  -0.00025
  51        2S          0.00123  -0.23969  -0.46562  -0.04249  -0.00457
  52        2PX        -0.00099   0.28582   0.33747  -0.12344   0.00364
  53        2PY         0.10971   0.00053   0.00097  -0.00248  -0.50735
  54        2PZ         0.00057  -0.34313  -0.11081   0.33714  -0.00023
  55        3S         -0.00228   0.35424   1.01077   0.11978   0.00975
  56        3PX         0.00097  -0.38148  -0.32878   0.18430  -0.00428
  57        3PY        -0.08069  -0.00052  -0.00102   0.00302   0.61360
  58        3PZ        -0.00067   0.38198   0.13181  -0.37124   0.00018
  59        4XX         0.00056  -0.05336  -0.22477  -0.03803  -0.00150
  60        4YY         0.00056  -0.14149  -0.22369   0.02466  -0.00250
  61        4ZZ         0.00060  -0.12271  -0.24008  -0.03536  -0.00205
  62        4XY        -0.00931  -0.00014  -0.00001   0.00026   0.03530
  63        4XZ         0.00015  -0.04115   0.01651  -0.02010   0.00035
  64        4YZ        -0.01920   0.00002   0.00016  -0.00030  -0.05286
  65 5   F  1S         -0.05778  -0.00001  -0.00859  -0.00230  -0.02799
  66        2S         -0.80846   0.00018  -0.24095   0.00943  -0.25142
  67        2PX         0.00065  -0.39508  -0.00164  -0.00011  -0.00038
  68        2PY        -0.28108   0.00047  -0.45583  -0.12130   0.28462
  69        2PZ         0.43959   0.00049  -0.01735  -0.48903   0.17995
  70        3S          1.76161  -0.00033   0.45882   0.02754   0.69742
  71        3PX        -0.00073   0.48773   0.00193   0.00023   0.00026
  72        3PY         0.24921  -0.00067   0.59714   0.10255  -0.44070
  73        3PZ        -0.41655  -0.00059   0.00193   0.64281  -0.08999
  74        4XX        -0.38873  -0.00012  -0.13365   0.11360   0.03906
  75        4YY        -0.40890  -0.00001  -0.04314   0.02177  -0.22977
  76        4ZZ        -0.35737   0.00027  -0.14755  -0.10457  -0.16435
  77        4XY         0.00002   0.01698  -0.00002   0.00016   0.00024
  78        4XZ         0.00004  -0.03006  -0.00008  -0.00007   0.00002
  79        4YZ         0.00933   0.00012  -0.05628   0.03671   0.01064
                          46        47        48        49        50
                           V         V         V         V         V
     Eigenvalues --     1.19760   1.29229   1.30480   1.34385   1.41905
   1 1   S  1S          0.00000  -0.00662   0.00001  -0.00001   0.00000
   2        2S         -0.00001  -0.01353   0.00005   0.00002   0.00001
   3        2PX         0.05056  -0.00001  -0.00001  -0.00002   0.02429
   4        2PY        -0.00009   0.00000   0.00796  -0.00001  -0.00009
   5        2PZ        -0.00001  -0.01877   0.00002  -0.00002   0.00000
   6        3S         -0.00001  -0.19610   0.00025  -0.00013   0.00003
   7        3PX        -0.31783   0.00002  -0.00001   0.00015  -0.17910
   8        3PY         0.00045  -0.00001  -0.01811   0.00004   0.00069
   9        3PZ         0.00004   0.17219  -0.00021   0.00016   0.00000
  10        4S         -0.00006   0.13496  -0.00069  -0.00036  -0.00013
  11        4PX         0.63006  -0.00018   0.00133  -0.00031   0.75151
  12        4PY         0.00260  -0.00139  -0.91160   0.00004   0.00130
  13        4PZ        -0.00010  -0.59461   0.00118  -0.00055   0.00005
  14        5XX        -0.00003  -0.17747   0.00021  -0.00035  -0.00003
  15        5YY        -0.00009  -0.09813   0.00031  -0.00007   0.00002
  16        5ZZ         0.00001   0.13624  -0.00026   0.00022   0.00001
  17        5XY        -0.00021   0.00016  -0.00002  -0.06700  -0.00001
  18        5XZ        -0.24831   0.00002  -0.00015   0.00002  -0.02327
  19        5YZ        -0.00174   0.00036   0.29194  -0.00006  -0.00056
  20 2   F  1S         -0.00016   0.01030   0.05291  -0.00001  -0.00010
  21        2S         -0.00152   0.08149   0.53644  -0.00019  -0.00173
  22        2PX         0.01873   0.00036   0.00029  -0.38990   0.45606
  23        2PY        -0.00141  -0.04540  -0.38750  -0.00022  -0.00025
  24        2PZ         0.00105  -0.27930   0.39621  -0.00025  -0.00052
  25        3S          0.00400  -0.30859  -1.42270   0.00037   0.00363
  26        3PX        -0.08938  -0.00037  -0.00025   0.51302  -0.69668
  27        3PY         0.00216   0.01934   0.38070   0.00030   0.00055
  28        3PZ        -0.00060   0.39593  -0.65947   0.00041   0.00101
  29        4XX         0.00007   0.01568   0.17335  -0.00001  -0.00048
  30        4YY        -0.00125   0.09270   0.25096  -0.00007  -0.00075
  31        4ZZ        -0.00092   0.02284   0.34549  -0.00017  -0.00077
  32        4XY         0.01198  -0.00014  -0.00009  -0.04829   0.18184
  33        4XZ         0.03663   0.00019  -0.00021  -0.07015   0.07658
  34        4YZ        -0.00001  -0.10299   0.05096  -0.00008  -0.00035
  35 3   F  1S          0.04202  -0.00466   0.00002  -0.00003   0.01643
  36        2S          0.69776  -0.04676   0.00031  -0.00046   0.20441
  37        2PX         0.41674   0.13559   0.00012   0.00070   0.18829
  38        2PY         0.00283   0.00023  -0.23731  -0.49602  -0.00043
  39        2PZ        -0.36406  -0.54581   0.00086  -0.00055   0.33963
  40        3S         -1.53658   0.08467  -0.00071   0.00106  -0.62232
  41        3PX        -0.45780  -0.20807  -0.00015  -0.00104  -0.21156
  42        3PY        -0.00342  -0.00020   0.37461   0.63430   0.00049
  43        3PZ         0.42594   0.72261  -0.00119   0.00077  -0.45851
  44        4XX         0.24451  -0.09131   0.00021  -0.00055  -0.01629
  45        4YY         0.34856   0.03359  -0.00008   0.00021   0.08352
  46        4ZZ         0.34002  -0.00077   0.00024  -0.00020   0.18366
  47        4XY         0.00013  -0.00026  -0.01506   0.14353   0.00039
  48        4XZ         0.07046   0.05227  -0.00006   0.00000  -0.10468
  49        4YZ         0.00030  -0.00015  -0.05297   0.10328   0.00037
  50 4   F  1S         -0.04203  -0.00463  -0.00003   0.00000  -0.01645
  51        2S         -0.69804  -0.04642  -0.00053  -0.00024  -0.20466
  52        2PX         0.41657  -0.13573   0.00041  -0.00092   0.18822
  53        2PY         0.00332  -0.00130  -0.23729   0.49604  -0.00012
  54        2PZ         0.36391  -0.54596   0.00030  -0.00063  -0.33967
  55        3S          1.53712   0.08387   0.00139   0.00033   0.62287
  56        3PX        -0.45750   0.20814  -0.00048   0.00125  -0.21135
  57        3PY        -0.00402   0.00173   0.37455  -0.63428   0.00002
  58        3PZ        -0.42572   0.72275  -0.00043   0.00090   0.45852
  59        4XX        -0.24467  -0.09118  -0.00014  -0.00048   0.01612
  60        4YY        -0.34865   0.03373  -0.00012   0.00018  -0.08363
  61        4ZZ        -0.34014  -0.00061  -0.00039   0.00014  -0.18373
  62        4XY        -0.00008  -0.00018   0.01507   0.14344  -0.00023
  63        4XZ         0.07040  -0.05227   0.00003  -0.00011  -0.10465
  64        4YZ         0.00032   0.00001  -0.05297  -0.10319   0.00013
  65 5   F  1S          0.00015   0.01015  -0.05296   0.00001   0.00010
  66        2S          0.00152   0.07989  -0.53704   0.00000   0.00171
  67        2PX         0.01852  -0.00040   0.00039   0.38939   0.45626
  68        2PY        -0.00146   0.04436  -0.38789   0.00019  -0.00028
  69        2PZ        -0.00119  -0.28018  -0.39477  -0.00017   0.00057
  70        3S         -0.00400  -0.30451   1.42454  -0.00008  -0.00356
  71        3PX        -0.08913   0.00046  -0.00039  -0.51236  -0.69708
  72        3PY         0.00220  -0.01830   0.38111  -0.00020   0.00059
  73        3PZ         0.00081   0.39751   0.65775   0.00025  -0.00108
  74        4XX        -0.00003   0.01508  -0.17348   0.00003   0.00053
  75        4YY         0.00125   0.09211  -0.25131   0.00005   0.00074
  76        4ZZ         0.00089   0.02178  -0.34573  -0.00006   0.00074
  77        4XY        -0.01196  -0.00013   0.00007  -0.04805  -0.18193
  78        4XZ         0.03667  -0.00019  -0.00018   0.07020   0.07674
  79        4YZ         0.00001   0.10306   0.05053   0.00003  -0.00042
                          51        52        53        54        55
                           V         V         V         V         V
     Eigenvalues --     1.44843   1.45636   1.73013   1.73331   1.73729
   1 1   S  1S          0.00000   0.00010   0.00215  -0.00010   0.00000
   2        2S          0.00026   0.05686   0.04147  -0.00189   0.00002
   3        2PX        -0.00002   0.00000   0.00002   0.00008  -0.01624
   4        2PY         0.04431  -0.00021   0.00001   0.00000   0.00004
   5        2PZ        -0.00004  -0.00341  -0.03166   0.00145  -0.00002
   6        3S          0.00092   0.20208   0.17794  -0.00804   0.00012
   7        3PX         0.00012  -0.00006  -0.00010  -0.00022   0.05756
   8        3PY        -0.33414   0.00159   0.00018  -0.00005   0.00041
   9        3PZ         0.00011  -0.01999   0.12539  -0.00569   0.00008
  10        4S         -0.00516  -0.97583  -0.75621   0.03430  -0.00037
  11        4PX         0.00252  -0.00031  -0.00061  -0.00133   0.39735
  12        4PY        -0.17600   0.00120   0.00148  -0.00030   0.00318
  13        4PZ         0.00151   0.26240   0.44292  -0.02027   0.00021
  14        5XX        -0.00182  -0.37007  -0.00558   0.00003  -0.00002
  15        5YY         0.00085   0.14344  -0.05595   0.00289  -0.00001
  16        5ZZ         0.00060   0.14094   0.09809  -0.00465   0.00003
  17        5XY        -0.00003  -0.00030   0.00718   0.14654   0.00161
  18        5XZ        -0.00033   0.00004   0.00017  -0.00010  -0.05260
  19        5YZ         0.19445  -0.00098   0.00029  -0.00005   0.00044
  20 2   F  1S          0.04418  -0.00112  -0.03410   0.00157  -0.00008
  21        2S          0.70162  -0.03407  -0.50227   0.02315  -0.00407
  22        2PX         0.00063   0.00028   0.00202   0.03896   0.01059
  23        2PY         0.27180   0.06661  -0.06538   0.00307  -0.00083
  24        2PZ         0.17595   0.15437   0.00752  -0.00033  -0.00126
  25        3S         -1.47584   0.22427   1.20606  -0.05550   0.00758
  26        3PX        -0.00103  -0.00049  -0.00292  -0.05542  -0.05162
  27        3PY        -0.49289  -0.07004   0.22901  -0.01057   0.00138
  28        3PZ        -0.36310  -0.21632   0.04555  -0.00212   0.00203
  29        4XX         0.13812   0.21172   0.16302  -0.00864  -0.00525
  30        4YY         0.42418  -0.09224  -0.48764   0.02377  -0.00318
  31        4ZZ         0.27954  -0.12227  -0.24281   0.01100   0.00514
  32        4XY        -0.00007   0.00051   0.02672   0.56445   0.19134
  33        4XZ        -0.00006   0.00002  -0.00058  -0.03072  -0.55349
  34        4YZ         0.20087   0.27176   0.05549  -0.00259  -0.00333
  35 3   F  1S         -0.00022  -0.05821  -0.00972   0.00037   0.02083
  36        2S         -0.00260  -0.75414   0.04975  -0.00323   0.28809
  37        2PX         0.00160   0.33916  -0.10256   0.00464  -0.01930
  38        2PY         0.29400  -0.00083  -0.00029  -0.00993   0.00063
  39        2PZ         0.00077   0.00466  -0.02642   0.00144  -0.00748
  40        3S          0.00564   1.71093   0.08761  -0.00161  -0.70638
  41        3PX        -0.00301  -0.66675   0.08962  -0.00432   0.10251
  42        3PY        -0.37745   0.00086  -0.00032   0.00182  -0.00127
  43        3PZ        -0.00117  -0.01954   0.01168  -0.00079   0.00099
  44        4XX        -0.00214  -0.55927   0.19812  -0.01001   0.21113
  45        4YY        -0.00108  -0.20890   0.03073   0.00118  -0.25091
  46        4ZZ        -0.00036  -0.21280  -0.23918   0.00820   0.38068
  47        4XY        -0.20541   0.00060  -0.00104   0.00666  -0.00459
  48        4XZ         0.00008   0.03771   0.47722  -0.02292   0.03478
  49        4YZ        -0.18904   0.00092   0.01982   0.41349   0.00491
  50 4   F  1S         -0.00033  -0.05818  -0.00966   0.00054  -0.02084
  51        2S         -0.00467  -0.75367   0.05067  -0.00166  -0.28804
  52        2PX        -0.00151  -0.33935   0.10266  -0.00471  -0.01923
  53        2PY         0.29413  -0.00161   0.00096   0.00983   0.00098
  54        2PZ        -0.00104   0.00476  -0.02646   0.00090   0.00744
  55        3S          0.01092   1.70972   0.08540  -0.00599   0.70646
  56        3PX         0.00323   0.66678  -0.08998   0.00391   0.10247
  57        3PY        -0.37759   0.00219  -0.00093  -0.00164  -0.00152
  58        3PZ         0.00141  -0.01968   0.01172  -0.00016  -0.00095
  59        4XX        -0.00305  -0.55908   0.19875  -0.00845  -0.21090
  60        4YY        -0.00120  -0.20875   0.03015  -0.00464   0.25051
  61        4ZZ        -0.00154  -0.21261  -0.23820   0.01477  -0.38055
  62        4XY         0.20540  -0.00121   0.00262   0.00629   0.00497
  63        4XZ        -0.00066  -0.03767  -0.47723   0.02171   0.03404
  64        4YZ        -0.18895   0.00092  -0.01980  -0.41320  -0.00386
  65 5   F  1S         -0.04424  -0.00063  -0.03404   0.00155   0.00004
  66        2S         -0.70264  -0.02669  -0.49884   0.02241   0.00357
  67        2PX         0.00074  -0.00038  -0.00202  -0.03902   0.00980
  68        2PY         0.27086  -0.06907   0.06450  -0.00291  -0.00080
  69        2PZ        -0.17445   0.15616   0.00859  -0.00052   0.00123
  70        3S          1.47970   0.20858   1.19978  -0.05409  -0.00638
  71        3PX        -0.00117   0.00067   0.00305   0.05567  -0.05053
  72        3PY        -0.49202   0.07475  -0.22761   0.01031   0.00119
  73        3PZ         0.36129  -0.22016   0.04391  -0.00179  -0.00194
  74        4XX        -0.13641   0.21355   0.16735  -0.00934   0.00551
  75        4YY        -0.42506  -0.08828  -0.48481   0.02326   0.00261
  76        4ZZ        -0.28114  -0.11911  -0.24713   0.01157  -0.00540
  77        4XY         0.00001   0.00049   0.02707   0.56880  -0.18178
  78        4XZ        -0.00004   0.00002   0.00172   0.04055  -0.55412
  79        4YZ         0.19842  -0.27389  -0.05779   0.00311  -0.00343
                          56        57        58        59        60
                           V         V         V         V         V
     Eigenvalues --     1.74133   1.76650   1.79790   1.80384   1.83026
   1 1   S  1S          0.00001   0.00000   0.00000   0.00000   0.00072
   2        2S          0.00018   0.00000   0.00004   0.00002   0.01101
   3        2PX        -0.00004   0.02698   0.00003   0.00005  -0.00001
   4        2PY         0.00043  -0.00005  -0.00002   0.03287  -0.00003
   5        2PZ        -0.00014   0.00001   0.00003   0.00001   0.00418
   6        3S          0.00087  -0.00009   0.00026   0.00000   0.06024
   7        3PX        -0.00005  -0.13133  -0.00011  -0.00028   0.00001
   8        3PY        -0.03912   0.00022   0.00005  -0.09342   0.00007
   9        3PZ         0.00055  -0.00002  -0.00005  -0.00006  -0.00137
  10        4S         -0.00357  -0.00009  -0.00094  -0.00008  -0.23758
  11        4PX        -0.00257  -1.57449  -0.00244  -0.00610   0.00063
  12        4PY        -0.20603  -0.00052  -0.00017   0.05879  -0.00007
  13        4PZ         0.00220  -0.00001   0.00046   0.00006   0.12115
  14        5XX        -0.00009   0.00005  -0.00021   0.00003  -0.00719
  15        5YY        -0.00038   0.00001   0.00013  -0.00010  -0.03764
  16        5ZZ         0.00064  -0.00002  -0.00002   0.00008   0.02860
  17        5XY         0.00001  -0.00004   0.10759   0.00009  -0.00019
  18        5XZ         0.00075   0.25207   0.00034   0.00101  -0.00009
  19        5YZ        -0.05695   0.00079   0.00002  -0.06868   0.00005
  20 2   F  1S          0.00372   0.00000  -0.00003   0.01126  -0.00781
  21        2S          0.26006  -0.00022  -0.00023  -0.17848  -0.12731
  22        2PX        -0.00019  -0.04583   0.01690  -0.00009   0.00010
  23        2PY         0.05284   0.00021  -0.00006  -0.12522  -0.05312
  24        2PZ         0.09163  -0.00046   0.00007   0.03234   0.03518
  25        3S         -0.47616   0.00057   0.00072   0.20577   0.30501
  26        3PX         0.00062   0.22728  -0.01872   0.00076  -0.00025
  27        3PY        -0.08367  -0.00017   0.00019   0.16955   0.10309
  28        3PZ        -0.14193   0.00057  -0.00007  -0.02809  -0.03056
  29        4XX         0.38849  -0.00130  -0.00010  -0.30377  -0.04769
  30        4YY         0.29303  -0.00231  -0.00042   0.57338  -0.01601
  31        4ZZ        -0.47826   0.00344   0.00018  -0.27628  -0.06974
  32        4XY         0.00377   0.30125  -0.19143  -0.00045   0.00116
  33        4XZ        -0.00712  -0.06496   0.60371   0.00143  -0.00242
  34        4YZ         0.19559   0.00040   0.00062  -0.36906  -0.01589
  35 3   F  1S         -0.00017  -0.07366  -0.00012  -0.00027  -0.00417
  36        2S         -0.00231  -1.23243  -0.00200  -0.00455  -0.03441
  37        2PX         0.00011   0.15360   0.00019   0.00047  -0.00866
  38        2PY        -0.05430   0.00016  -0.04213   0.04088   0.00006
  39        2PZ        -0.00087  -0.12925  -0.00010  -0.00042  -0.00934
  40        3S          0.00596   2.87025   0.00475   0.01061   0.11217
  41        3PX        -0.00086  -0.48643  -0.00076  -0.00166  -0.00811
  42        3PY         0.09828  -0.00050   0.04650  -0.05293  -0.00007
  43        3PZ         0.00107   0.20357   0.00013   0.00068   0.00081
  44        4XX        -0.00064  -0.77618  -0.00143  -0.00293  -0.05082
  45        4YY        -0.00423  -0.25675   0.00177  -0.00041   0.57738
  46        4ZZ         0.00225  -0.30749  -0.00249  -0.00151  -0.57588
  47        4XY         0.36794  -0.00237  -0.05379  -0.07856  -0.00047
  48        4XZ         0.00360   0.11436  -0.00121   0.00002  -0.22350
  49        4YZ        -0.02459   0.00093   0.31282  -0.11447  -0.00097
  50 4   F  1S          0.00006   0.07367   0.00010   0.00027  -0.00422
  51        2S          0.00274   1.23238   0.00159   0.00459  -0.03529
  52        2PX         0.00104   0.15370   0.00020   0.00052   0.00857
  53        2PY        -0.05435   0.00009   0.04203   0.04094  -0.00021
  54        2PZ         0.00072   0.12925   0.00022   0.00037  -0.00934
  55        3S         -0.00494  -2.87011  -0.00372  -0.01069   0.11424
  56        3PX        -0.00164  -0.48658  -0.00058  -0.00172   0.00843
  57        3PY         0.09833  -0.00031  -0.04635  -0.05301   0.00025
  58        3PZ        -0.00110  -0.20357  -0.00039  -0.00064   0.00084
  59        4XX         0.00238   0.77616   0.00090   0.00284  -0.05141
  60        4YY         0.00491   0.25674   0.00163   0.00156   0.57642
  61        4ZZ        -0.00497   0.30759  -0.00075   0.00054  -0.57527
  62        4XY        -0.36791   0.00232  -0.05371   0.07845   0.00017
  63        4XZ        -0.00141   0.11468   0.00144   0.00095   0.22332
  64        4YZ        -0.02431   0.00013  -0.31229  -0.11503   0.00083
  65 5   F  1S         -0.00405   0.00000  -0.00002  -0.01127  -0.00778
  66        2S         -0.26461   0.00016  -0.00069   0.17829  -0.12771
  67        2PX        -0.00017  -0.04577  -0.01711  -0.00011   0.00000
  68        2PY         0.05327   0.00022   0.00026  -0.12512   0.05347
  69        2PZ        -0.09156   0.00045   0.00009  -0.03227   0.03534
  70        3S          0.48729  -0.00050   0.00145  -0.20536   0.30552
  71        3PX         0.00059   0.22721   0.01950   0.00078  -0.00001
  72        3PY        -0.08552  -0.00019  -0.00047   0.16942  -0.10354
  73        3PZ         0.14235  -0.00055  -0.00003   0.02803  -0.03071
  74        4XX        -0.38645   0.00114  -0.00058   0.30331  -0.04845
  75        4YY        -0.29767   0.00245   0.00026  -0.57320  -0.01472
  76        4ZZ         0.47559  -0.00341  -0.00023   0.27634  -0.07028
  77        4XY        -0.00420  -0.29928  -0.19199   0.00031   0.00063
  78        4XZ        -0.00717  -0.06309  -0.60235   0.00052   0.00143
  79        4YZ         0.19538   0.00048   0.00004  -0.36815   0.01680
                          61        62        63        64        65
                           V         V         V         V         V
     Eigenvalues --     1.84569   1.85305   1.96413   1.97138   1.98574
   1 1   S  1S         -0.00001   0.00000   0.00292  -0.01075   0.00001
   2        2S          0.00002   0.00002   0.01713  -0.05783   0.00003
   3        2PX        -0.00001   0.00076  -0.00001  -0.00002  -0.01049
   4        2PY         0.02009  -0.00003   0.00023  -0.00009   0.00056
   5        2PZ        -0.00001   0.00000   0.02364  -0.03335   0.00004
   6        3S         -0.00025   0.00007   0.14604  -0.54116   0.00047
   7        3PX        -0.00002  -0.00198  -0.00003   0.00004  -0.01484
   8        3PY        -0.03056   0.00009  -0.00062   0.00038  -0.00155
   9        3PZ        -0.00003   0.00001  -0.05715   0.09564  -0.00014
  10        4S          0.00028  -0.00038  -0.47648   1.56800  -0.00123
  11        4PX         0.00069  -0.38229   0.00026  -0.00033  -0.26682
  12        4PY        -0.29736   0.00000  -0.00015  -0.00010  -0.00045
  13        4PZ        -0.00002   0.00018   0.20746  -0.62543   0.00047
  14        5XX         0.00008  -0.00001  -0.12826   0.06047  -0.00001
  15        5YY         0.00000  -0.00002   0.12386   0.38198  -0.00049
  16        5ZZ         0.00012   0.00003  -0.00922  -0.33094   0.00031
  17        5XY        -0.00014  -0.00008  -0.00082  -0.00138  -0.00001
  18        5XZ        -0.00010   0.03804  -0.00014  -0.00046  -0.49107
  19        5YZ        -0.07592   0.00014   0.00015  -0.00023   0.00036
  20 2   F  1S          0.00958  -0.00002   0.00233   0.02517   0.00025
  21        2S          0.15081  -0.00024  -0.43608   0.68471  -0.00412
  22        2PX         0.00009  -0.02952   0.00137  -0.00026   0.02829
  23        2PY        -0.02973   0.00009  -0.11135   0.03910  -0.00143
  24        2PZ         0.02439  -0.00013  -0.04127   0.05296  -0.00086
  25        3S         -0.36745   0.00072   0.74991  -1.54227   0.00468
  26        3PX        -0.00016   0.07861  -0.00202   0.00053  -0.04322
  27        3PY         0.03954  -0.00004   0.20431  -0.21312   0.00193
  28        3PZ        -0.06591   0.00023   0.06888  -0.16846   0.00103
  29        4XX         0.08524   0.00014   0.39347   0.26541   0.00639
  30        4YY         0.23432  -0.00110  -0.21283   0.64487  -0.00308
  31        4ZZ        -0.14731   0.00061  -0.40478  -0.37664  -0.00373
  32        4XY        -0.00063  -0.20754  -0.00181  -0.00086  -0.35863
  33        4XZ         0.00016   0.29236  -0.00202  -0.00044  -0.21078
  34        4YZ         0.13654   0.00035   0.00018   0.13672   0.00003
  35 3   F  1S          0.00003  -0.01429  -0.02057   0.02237   0.00597
  36        2S          0.00027  -0.27484   0.12390   0.36414  -0.39158
  37        2PX         0.00006   0.03220  -0.10598  -0.02201   0.13240
  38        2PY        -0.05683   0.00002  -0.00013   0.00001  -0.00159
  39        2PZ         0.00009   0.00252  -0.10151  -0.02479  -0.04315
  40        3S         -0.00075   0.63087   0.01266  -0.91071   0.63709
  41        3PX        -0.00002  -0.10191   0.09704   0.16086  -0.21776
  42        3PY         0.10289  -0.00009   0.00021   0.00009   0.00232
  43        3PZ        -0.00014   0.00725   0.13068   0.07384   0.08592
  44        4XX         0.00061  -0.17052   0.06063   0.24690  -0.20055
  45        4YY        -0.00023  -0.55990  -0.20755   0.10607  -0.00046
  46        4ZZ        -0.00003   0.45573   0.07230   0.00999   0.02801
  47        4XY        -0.34238   0.00024  -0.00044  -0.00074  -0.00591
  48        4XZ        -0.00030   0.10993  -0.43144   0.12903  -0.51918
  49        4YZ         0.56930   0.00042   0.00050   0.00075  -0.00456
  50 4   F  1S         -0.00002   0.01427  -0.02061   0.02237  -0.00600
  51        2S         -0.00021   0.27476   0.12393   0.36500   0.39085
  52        2PX         0.00002   0.03226   0.10614   0.02231   0.13230
  53        2PY        -0.05685  -0.00004  -0.00146   0.00024  -0.00207
  54        2PZ        -0.00007  -0.00254  -0.10161  -0.02470   0.04323
  55        3S          0.00055  -0.63055   0.01298  -0.91213  -0.63547
  56        3PX         0.00000  -0.10194  -0.09722  -0.16135  -0.21744
  57        3PY         0.10289   0.00001   0.00206  -0.00040   0.00302
  58        3PZ         0.00011  -0.00725   0.13082   0.07367  -0.08607
  59        4XX        -0.00027   0.17044   0.06045   0.24742   0.20002
  60        4YY         0.00014   0.56102  -0.20777   0.10611   0.00042
  61        4ZZ        -0.00012  -0.45689   0.07245   0.00990  -0.02804
  62        4XY         0.34242  -0.00017   0.00499  -0.00189   0.00710
  63        4XZ        -0.00062   0.11041   0.43171  -0.13003  -0.51910
  64        4YZ         0.56973  -0.00031  -0.00425  -0.00025  -0.00543
  65 5   F  1S         -0.00956   0.00000   0.00212   0.02520  -0.00028
  66        2S         -0.15049  -0.00018  -0.43340   0.68420   0.00316
  67        2PX         0.00008  -0.02949  -0.00114   0.00030   0.02768
  68        2PY        -0.02986   0.00021   0.11019  -0.03873  -0.00142
  69        2PZ        -0.02435   0.00018  -0.04070   0.05287   0.00076
  70        3S          0.36677   0.00025   0.74754  -1.54196  -0.00244
  71        3PX        -0.00015   0.07857   0.00163  -0.00056  -0.04241
  72        3PY         0.03985  -0.00031  -0.20278   0.21251   0.00168
  73        3PZ         0.06581  -0.00024   0.06826  -0.16851  -0.00072
  74        4XX        -0.08507  -0.00020   0.38838   0.26647  -0.00699
  75        4YY        -0.23399   0.00095  -0.21140   0.64474   0.00190
  76        4ZZ         0.14708  -0.00080  -0.40129  -0.37764   0.00475
  77        4XY         0.00045   0.20792  -0.00125  -0.00015   0.35749
  78        4XZ         0.00050   0.29249   0.00169   0.00004  -0.21036
  79        4YZ         0.13670   0.00039   0.00023  -0.13750   0.00020
                          66        67        68        69        70
                           V         V         V         V         V
     Eigenvalues --     1.99012   1.99597   2.03678   2.04296   2.14828
   1 1   S  1S          0.00000  -0.00003  -0.00004   0.00000  -0.03248
   2        2S          0.00000  -0.00014  -0.00013  -0.00002  -0.03744
   3        2PX         0.00005  -0.00025  -0.00164  -0.04948  -0.00003
   4        2PY         0.00002   0.04079  -0.00007  -0.00047  -0.00003
   5        2PZ        -0.00004  -0.00022  -0.00023  -0.00001   0.01448
   6        3S          0.00005  -0.00151  -0.00173  -0.00010  -1.21782
   7        3PX        -0.00013   0.00117   0.00455   0.13896   0.00017
   8        3PY        -0.00005  -0.11394   0.00021   0.00139   0.00017
   9        3PZ         0.00010   0.00061   0.00073   0.00005   0.03502
  10        4S          0.00007   0.00439   0.00447   0.00030   2.25608
  11        4PX        -0.00084   0.00634   0.00989   0.27746   0.00002
  12        4PY        -0.00005  -0.03819   0.00004   0.00063  -0.00028
  13        4PZ         0.00023  -0.00181  -0.00191  -0.00016  -1.20811
  14        5XX        -0.00085   0.00103   0.00119   0.00006   0.09821
  15        5YY         0.00192  -0.00039  -0.00054  -0.00009  -0.22806
  16        5ZZ        -0.00096  -0.00046  -0.00045   0.00003   0.40520
  17        5XY         0.53901  -0.00039   0.07291  -0.00187   0.00094
  18        5XZ        -0.00018   0.00727   0.00151   0.01781  -0.00001
  19        5YZ         0.00007   0.05504  -0.00010  -0.00081   0.00001
  20 2   F  1S          0.00002   0.01999  -0.00003  -0.00020   0.04414
  21        2S         -0.00045  -0.23782   0.00366   0.00252   0.76158
  22        2PX        -0.02856   0.00168   0.20292   0.20229  -0.00029
  23        2PY        -0.00028  -0.09766   0.00098   0.00116   0.04794
  24        2PZ         0.00012  -0.05435   0.00040   0.00053  -0.12293
  25        3S          0.00054   0.20666  -0.00627  -0.00236  -1.96913
  26        3PX         0.06904  -0.00273  -0.29352  -0.34090   0.00078
  27        3PY         0.00048   0.12377  -0.00172  -0.00154  -0.31971
  28        3PZ        -0.00027   0.05573  -0.00061  -0.00050   0.16117
  29        4XX         0.00061   0.41880  -0.00245  -0.00332   0.21165
  30        4YY         0.00133  -0.11984   0.00187   0.00055  -0.03868
  31        4ZZ        -0.00203  -0.27722   0.00236   0.00264   0.52079
  32        4XY         0.26432   0.00101  -0.29945  -0.42893   0.00080
  33        4XZ         0.30199   0.00059  -0.22916  -0.24464  -0.00003
  34        4YZ         0.00006   0.02199   0.00015  -0.00018   0.50972
  35 3   F  1S         -0.00005   0.00027   0.00094   0.02310   0.02365
  36        2S          0.00016   0.00425  -0.00325  -0.09447   0.45720
  37        2PX        -0.00029  -0.00002   0.00435   0.11499  -0.00713
  38        2PY         0.01460  -0.13481   0.14947  -0.00370  -0.00001
  39        2PZ        -0.00035   0.00260   0.00577   0.14830  -0.08992
  40        3S          0.00034  -0.01080  -0.00512  -0.10149  -1.14275
  41        3PX         0.00028   0.00133  -0.00396  -0.11341   0.17305
  42        3PY        -0.04299   0.20073  -0.22335   0.00551   0.00009
  43        3PZ         0.00050  -0.00404  -0.00867  -0.22570   0.23896
  44        4XX        -0.00041   0.00341  -0.00108  -0.01670   0.34262
  45        4YY        -0.00021   0.00213   0.00842   0.18529   0.04034
  46        4ZZ         0.00039  -0.00126  -0.00229  -0.05004   0.00817
  47        4XY         0.49009  -0.45524   0.50742  -0.01278   0.00054
  48        4XZ        -0.00095   0.01479   0.01873   0.45438  -0.16069
  49        4YZ        -0.33390  -0.31924   0.32762  -0.00846  -0.00032
  50 4   F  1S          0.00003   0.00003  -0.00064  -0.02308   0.02366
  51        2S          0.00092  -0.00518   0.00220   0.09443   0.45695
  52        2PX         0.00026  -0.00133   0.00321   0.11490   0.00705
  53        2PY        -0.01481  -0.13500  -0.14907   0.00658  -0.00010
  54        2PZ        -0.00002  -0.00126  -0.00449  -0.14824  -0.08989
  55        3S         -0.00187   0.00903   0.00352   0.10133  -1.14234
  56        3PX        -0.00045   0.00227  -0.00332  -0.11335  -0.17288
  57        3PY         0.04327   0.20096   0.22273  -0.00989   0.00019
  58        3PZ        -0.00003   0.00232   0.00696   0.22562   0.23890
  59        4XX         0.00020  -0.00361  -0.00058   0.01669   0.34279
  60        4YY         0.00047  -0.00008  -0.00482  -0.18521   0.04027
  61        4ZZ         0.00017   0.00101   0.00184   0.05006   0.00808
  62        4XY         0.49075   0.45543   0.50627  -0.02128   0.00076
  63        4XZ        -0.00002   0.00905   0.01397   0.45422   0.16071
  64        4YZ         0.33340  -0.32038  -0.32680   0.01487  -0.00004
  65 5   F  1S         -0.00001  -0.01999   0.00002   0.00021   0.04412
  66        2S         -0.00012   0.24443   0.00297  -0.00214   0.76186
  67        2PX         0.02813   0.00131  -0.18872   0.21606   0.00021
  68        2PY         0.00014  -0.09900  -0.00069   0.00109  -0.04805
  69        2PZ         0.00018   0.05504   0.00023  -0.00053  -0.12292
  70        3S          0.00031  -0.21852  -0.00560   0.00159  -1.96964
  71        3PX        -0.06828  -0.00217   0.26978  -0.36088  -0.00065
  72        3PY        -0.00030   0.12645   0.00136  -0.00137   0.31992
  73        3PZ        -0.00033  -0.05695  -0.00045   0.00049   0.16106
  74        4XX        -0.00003  -0.42318  -0.00139   0.00315   0.21196
  75        4YY         0.00151   0.12407   0.00154  -0.00046  -0.03966
  76        4ZZ        -0.00165   0.28096   0.00161  -0.00228   0.52126
  77        4XY         0.26330  -0.00187  -0.26990   0.44904   0.00064
  78        4XZ        -0.30158   0.00137   0.21271  -0.26079   0.00009
  79        4YZ        -0.00006   0.02164  -0.00020  -0.00028  -0.50914
                          71        72        73        74        75
                           V         V         V         V         V
     Eigenvalues --     2.37952   2.42486   2.72756   2.80275   3.77382
   1 1   S  1S         -0.00013  -0.06674   0.00014   0.01546   0.01094
   2        2S          0.00074   0.35203  -0.00054  -0.08647  -0.02601
   3        2PX        -0.23737   0.00049   0.00024  -0.00011   0.00001
   4        2PY        -0.00013  -0.00022  -0.22380   0.00077  -0.00001
   5        2PZ        -0.00024  -0.13893  -0.00012  -0.10417   0.01190
   6        3S         -0.00261  -1.45524   0.00392   0.48423   0.46266
   7        3PX         1.18646  -0.00255  -0.00127   0.00071  -0.00012
   8        3PY         0.00070   0.00090   1.24176  -0.00457   0.00008
   9        3PZ         0.00121   0.72571   0.00034   0.58208  -0.13530
  10        4S         -0.00385  -1.72014   0.00071   0.00639  -0.58718
  11        4PX         0.26228  -0.00042   0.00001   0.00003   0.00011
  12        4PY         0.00025   0.00046   0.12844  -0.00034  -0.00010
  13        4PZ         0.00160   0.69772   0.00014   0.07245   0.03617
  14        5XX         0.00021   0.18274   0.00295   0.89062  -0.50838
  15        5YY         0.00124   0.46661  -0.00368  -0.88909   0.00601
  16        5ZZ         0.00115   0.49170  -0.00231  -0.71517  -0.04648
  17        5XY         0.00017  -0.00006   0.00002   0.00146  -0.00043
  18        5XZ        -0.18017   0.00034   0.00090  -0.00005   0.00000
  19        5YZ        -0.00015  -0.00077  -0.94650   0.00359  -0.00008
  20 2   F  1S         -0.00004  -0.00766   0.00926   0.02067   0.12885
  21        2S         -0.00216  -0.90969  -0.70050  -0.49435   0.39321
  22        2PX        -0.04737   0.00033   0.00013   0.00002   0.00000
  23        2PY        -0.00047  -0.17801  -0.18687  -0.13794   0.07152
  24        2PZ        -0.00021  -0.08601  -0.15036  -0.10902   0.06514
  25        3S          0.00454   1.89844   1.17009   0.67802  -1.46914
  26        3PX         0.01396  -0.00085  -0.00061  -0.00028  -0.00013
  27        3PY         0.00134   0.64232   0.69532   0.49683  -0.18843
  28        3PZ         0.00060   0.31348   0.60355   0.36850  -0.16442
  29        4XX        -0.00050  -0.42825  -0.38202  -0.11661   0.43222
  30        4YY         0.00000   0.22065   0.28381   0.24368   0.53850
  31        4ZZ        -0.00069  -0.13495   0.10759   0.02391   0.58271
  32        4XY        -0.05031  -0.00078  -0.00071  -0.00034  -0.00020
  33        4XZ        -0.06066  -0.00030  -0.00065  -0.00033   0.00001
  34        4YZ         0.00028   0.26633   0.68189   0.42224  -0.15299
  35 3   F  1S         -0.00523  -0.01538  -0.00001  -0.00773  -0.39968
  36        2S          0.72903  -0.55383   0.00239   0.52966  -0.96620
  37        2PX        -0.29135   0.12268  -0.00091  -0.21400   0.17739
  38        2PY        -0.00022   0.00003  -0.02651  -0.00010   0.00016
  39        2PZ         0.01752   0.01280   0.00000  -0.00205   0.02584
  40        3S         -1.24864   1.22371  -0.00384  -0.78825   4.41009
  41        3PX         0.75480  -0.48249   0.00273   0.64532  -0.49265
  42        3PY         0.00052  -0.00026   0.00975   0.00050  -0.00043
  43        3PZ        -0.04550  -0.07428  -0.00010  -0.03984  -0.04713
  44        4XX        -0.60486   0.28798  -0.00217  -0.54112  -1.35813
  45        4YY         0.40895  -0.31881   0.00121   0.27640  -1.66692
  46        4ZZ         0.40812  -0.27224   0.00140   0.29267  -1.69167
  47        4XY        -0.00076   0.00040   0.03302  -0.00085   0.00030
  48        4XZ         0.02685  -0.00686   0.00041   0.10978   0.01776
  49        4YZ        -0.00006  -0.00021  -0.10737   0.00034   0.00007
  50 4   F  1S          0.00515  -0.01541  -0.00001  -0.00771  -0.39979
  51        2S         -0.73155  -0.55099   0.00191   0.52911  -0.96630
  52        2PX        -0.29196  -0.12156   0.00076   0.21385  -0.17741
  53        2PY        -0.00023   0.00001  -0.02649   0.00029  -0.00016
  54        2PZ        -0.01745   0.01286   0.00006  -0.00204   0.02582
  55        3S          1.25412   1.21883  -0.00311  -0.78736   4.41101
  56        3PX         0.75690   0.47943  -0.00249  -0.64455   0.49255
  57        3PY         0.00050  -0.00005   0.00973  -0.00055   0.00044
  58        3PZ         0.04516  -0.07444  -0.00030  -0.03981  -0.04710
  59        4XX         0.60609   0.28546  -0.00239  -0.54052  -1.35862
  60        4YY        -0.41043  -0.31722   0.00128   0.27619  -1.66731
  61        4ZZ        -0.40940  -0.27065   0.00131   0.29245  -1.69206
  62        4XY         0.00074  -0.00012  -0.03301  -0.00054   0.00029
  63        4XZ         0.02696   0.00672  -0.00056  -0.10974  -0.01775
  64        4YZ        -0.00011   0.00014  -0.10734   0.00055  -0.00012
  65 5   F  1S         -0.00001  -0.00762  -0.00916   0.02078   0.12876
  66        2S         -0.00148  -0.90846   0.69827  -0.49950   0.39331
  67        2PX        -0.04752  -0.00011   0.00013  -0.00007   0.00000
  68        2PY         0.00019   0.17760  -0.18596   0.13914  -0.07148
  69        2PZ        -0.00003  -0.08580   0.14984  -0.11013   0.06520
  70        3S          0.00331   1.89627  -1.16770   0.68645  -1.46865
  71        3PX         0.01416   0.00072  -0.00062   0.00033   0.00007
  72        3PY        -0.00102  -0.64109   0.69293  -0.50194   0.18855
  73        3PZ         0.00036   0.31285  -0.60257   0.37342  -0.16472
  74        4XX        -0.00110  -0.42750   0.38168  -0.11900   0.43176
  75        4YY         0.00067   0.22024  -0.28214   0.24549   0.53832
  76        4ZZ        -0.00003  -0.13455  -0.10850   0.02535   0.58221
  77        4XY         0.05022  -0.00091   0.00071  -0.00034  -0.00018
  78        4XZ        -0.06062   0.00049  -0.00066   0.00031  -0.00003
  79        4YZ        -0.00032  -0.26538   0.68015  -0.42735   0.15317
                          76        77        78        79
                           V         V         V         V
     Eigenvalues --     3.89093   4.08401   4.37811   4.90058
   1 1   S  1S          0.00006   0.15168   0.00000   0.01592
   2        2S         -0.00014  -0.71991  -0.00006   0.11917
   3        2PX         0.00001   0.00003   0.04402   0.00000
   4        2PY        -0.02584   0.00004   0.00005   0.00000
   5        2PZ        -0.00001  -0.06168   0.00001  -0.07645
   6        3S          0.00279   6.21458   0.00004   1.06914
   7        3PX        -0.00031  -0.00020  -0.46789  -0.00010
   8        3PY         0.41251  -0.00042  -0.00044  -0.00043
   9        3PZ        -0.00017   0.33443  -0.00007   0.58892
  10        4S         -0.00119  -0.42904   0.00003  -4.26050
  11        4PX        -0.00032   0.00009  -1.57791  -0.00012
  12        4PY         0.48816  -0.00014  -0.00088   0.00036
  13        4PZ         0.00031  -0.02566  -0.00012   1.91404
  14        5XX        -0.00124  -3.05271  -0.00020  -0.14918
  15        5YY        -0.00106  -2.82147  -0.00005  -0.31477
  16        5ZZ        -0.00078  -2.73755  -0.00006  -0.24924
  17        5XY        -0.00002  -0.00002  -0.00002   0.00024
  18        5XZ         0.00018   0.00001   0.05325   0.00000
  19        5YZ        -0.23723   0.00032   0.00014   0.00016
  20 2   F  1S         -0.43502   0.00623   0.00006  -0.56463
  21        2S         -1.13612  -0.14263   0.00043  -2.22036
  22        2PX         0.00007   0.00003   0.02924   0.00027
  23        2PY        -0.15470  -0.02043   0.00010  -0.21684
  24        2PZ        -0.11445  -0.01997   0.00005  -0.08426
  25        3S          5.00384   0.11271  -0.00102   8.37834
  26        3PX        -0.00028  -0.00021   0.04195  -0.00123
  27        3PY         0.42138   0.18832  -0.00027   1.01658
  28        3PZ         0.36613   0.15020  -0.00018   0.43056
  29        4XX        -1.84921  -0.08303   0.00018  -2.37953
  30        4YY        -1.61465   0.18210   0.00018  -2.08573
  31        4ZZ        -1.71419   0.08110   0.00035  -2.26366
  32        4XY        -0.00021  -0.00031  -0.07721  -0.00041
  33        4XZ        -0.00012  -0.00023  -0.03492  -0.00021
  34        4YZ         0.17377   0.21658  -0.00018   0.12436
  35 3   F  1S         -0.00007   0.02178  -0.50782  -0.18379
  36        2S         -0.00020  -0.15417  -1.63074  -0.71113
  37        2PX         0.00008   0.05912   0.20667   0.01729
  38        2PY        -0.04643   0.00006   0.00015  -0.00005
  39        2PZ         0.00000  -0.00951  -0.03221   0.01622
  40        3S          0.00088   0.01677   6.59692   2.93241
  41        3PX        -0.00022  -0.25397  -0.69044  -0.34048
  42        3PY         0.08404  -0.00020  -0.00049  -0.00004
  43        3PZ         0.00002   0.02454   0.09382  -0.14245
  44        4XX         0.00005   0.40996  -1.88997  -0.68116
  45        4YY        -0.00057  -0.04904  -2.10447  -0.75904
  46        4ZZ        -0.00025  -0.04345  -2.10134  -0.68838
  47        4XY        -0.10501   0.00037   0.00018  -0.00003
  48        4XZ         0.00006  -0.03406  -0.02581  -0.02390
  49        4YZ        -0.12674   0.00002  -0.00001  -0.00005
  50 4   F  1S         -0.00015   0.02175   0.50770  -0.18373
  51        2S         -0.00077  -0.15424   1.63024  -0.71093
  52        2PX        -0.00008  -0.05918   0.20659  -0.01730
  53        2PY        -0.04643  -0.00001   0.00012   0.00018
  54        2PZ         0.00006  -0.00952   0.03222   0.01623
  55        3S          0.00234   0.01714  -6.59517   2.93143
  56        3PX         0.00052   0.25385  -0.69016   0.34048
  57        3PY         0.08400   0.00008  -0.00036  -0.00055
  58        3PZ        -0.00029   0.02454  -0.09382  -0.14246
  59        4XX        -0.00045   0.40967   1.88963  -0.68090
  60        4YY        -0.00059  -0.04916   2.10392  -0.75877
  61        4ZZ        -0.00060  -0.04356   2.10077  -0.68813
  62        4XY         0.10499   0.00019  -0.00015  -0.00039
  63        4XZ        -0.00011   0.03406  -0.02582   0.02386
  64        4YZ        -0.12670   0.00009   0.00003   0.00037
  65 5   F  1S          0.43478   0.00592   0.00005  -0.56498
  66        2S          1.13557  -0.14348   0.00002  -2.22172
  67        2PX         0.00008  -0.00002   0.02932  -0.00026
  68        2PY        -0.15458   0.02041   0.00003   0.21688
  69        2PZ         0.11458  -0.01997  -0.00001  -0.08445
  70        3S         -5.00107   0.11639  -0.00052   8.38356
  71        3PX        -0.00030   0.00020   0.04167   0.00120
  72        3PY         0.42098  -0.18880  -0.00003  -1.01684
  73        3PZ        -0.36652   0.15081   0.00004   0.43154
  74        4XX         1.84816  -0.08435   0.00021  -2.38113
  75        4YY         1.61403   0.18091   0.00025  -2.08706
  76        4ZZ         1.71312   0.08029   0.00013  -2.26482
  77        4XY         0.00022  -0.00032   0.07729  -0.00037
  78        4XZ        -0.00013   0.00023  -0.03510   0.00019
  79        4YZ         0.17395  -0.21695  -0.00010  -0.12469
     Density Matrix:
                           1         2         3         4         5
   1 1   S  1S          2.15546
   2        2S         -0.60594   2.37230
   3        2PX         0.00000  -0.00001   2.03589
   4        2PY         0.00000   0.00000   0.00001   2.02696
   5        2PZ        -0.01185   0.05641   0.00000   0.00000   2.06654
   6        3S          0.06192  -0.51778   0.00002   0.00000  -0.12891
   7        3PX        -0.00001   0.00002  -0.12100  -0.00002   0.00001
   8        3PY         0.00000   0.00000  -0.00002  -0.09535  -0.00002
   9        3PZ         0.03342  -0.15648   0.00001  -0.00002  -0.20720
  10        4S          0.05094  -0.21311   0.00002   0.00000  -0.15615
  11        4PX         0.00000   0.00000  -0.00989   0.00001  -0.00001
  12        4PY         0.00000  -0.00001   0.00000  -0.02767  -0.00002
  13        4PZ         0.01504  -0.06487   0.00000  -0.00001  -0.05533
  14        5XX         0.01733   0.00606  -0.00001   0.00000   0.01551
  15        5YY         0.02359  -0.02291   0.00000   0.00000   0.00200
  16        5ZZ         0.02451  -0.02774   0.00000   0.00000   0.00174
  17        5XY         0.00000   0.00001   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00460  -0.00001   0.00000
  19        5YZ         0.00000   0.00000  -0.00001   0.01806  -0.00001
  20 2   F  1S          0.00153  -0.00592   0.00000  -0.00450  -0.00777
  21        2S         -0.00453   0.01639  -0.00002   0.01402   0.01003
  22        2PX        -0.00001   0.00006  -0.02159  -0.00011  -0.00012
  23        2PY         0.01294  -0.05592  -0.00008   0.07282   0.09727
  24        2PZ         0.00292  -0.00673  -0.00008   0.10200   0.06354
  25        3S         -0.00928   0.04695   0.00001  -0.01449   0.03118
  26        3PX        -0.00001   0.00004  -0.01359  -0.00007  -0.00009
  27        3PY         0.00819  -0.03196  -0.00005   0.04647   0.07016
  28        3PZ        -0.00051   0.00872  -0.00005   0.06599   0.04800
  29        4XX        -0.00080   0.00255   0.00001   0.00077  -0.00411
  30        4YY         0.00090  -0.00541  -0.00001   0.00512   0.00620
  31        4ZZ         0.00052  -0.00371  -0.00001   0.00777  -0.00475
  32        4XY         0.00000   0.00001  -0.00351  -0.00001  -0.00001
  33        4XZ         0.00000   0.00001  -0.00283  -0.00001  -0.00001
  34        4YZ         0.00110  -0.00547  -0.00001   0.00746   0.00528
  35 3   F  1S          0.00275  -0.01156   0.00458   0.00000  -0.00615
  36        2S         -0.00441   0.01819  -0.00843   0.00000   0.00633
  37        2PX        -0.00373   0.00920   0.13128   0.00012  -0.05391
  38        2PY         0.00000   0.00001   0.00010  -0.03865  -0.00002
  39        2PZ        -0.00736   0.03651  -0.01732  -0.00001  -0.00340
  40        3S         -0.01940   0.08805   0.00284   0.00000   0.04842
  41        3PX         0.00087  -0.01228   0.09099   0.00008  -0.04792
  42        3PY         0.00000  -0.00001   0.00007  -0.02486  -0.00002
  43        3PZ        -0.00655   0.03173  -0.01196  -0.00001   0.00156
  44        4XX         0.00271  -0.01237  -0.01208  -0.00001  -0.00135
  45        4YY         0.00081  -0.00352   0.00190   0.00001  -0.00375
  46        4ZZ         0.00105  -0.00464   0.00195   0.00000  -0.00415
  47        4XY         0.00000  -0.00001  -0.00001   0.00359   0.00000
  48        4XZ        -0.00033   0.00160   0.00093   0.00000   0.00428
  49        4YZ         0.00000   0.00000   0.00000  -0.00054   0.00000
  50 4   F  1S          0.00275  -0.01156  -0.00457   0.00000  -0.00615
  51        2S         -0.00441   0.01819   0.00841   0.00000   0.00633
  52        2PX         0.00373  -0.00918   0.13125   0.00011   0.05392
  53        2PY         0.00000   0.00001   0.00007  -0.03865   0.00000
  54        2PZ        -0.00736   0.03651   0.01731   0.00000  -0.00339
  55        3S         -0.01939   0.08804  -0.00285   0.00001   0.04841
  56        3PX        -0.00087   0.01229   0.09097   0.00009   0.04793
  57        3PY         0.00000   0.00003   0.00004  -0.02485   0.00000
  58        3PZ        -0.00655   0.03172   0.01195  -0.00001   0.00156
  59        4XX         0.00271  -0.01236   0.01208   0.00001  -0.00135
  60        4YY         0.00081  -0.00352  -0.00190  -0.00001  -0.00375
  61        4ZZ         0.00105  -0.00464  -0.00195   0.00000  -0.00415
  62        4XY         0.00000   0.00000   0.00001  -0.00359   0.00000
  63        4XZ         0.00033  -0.00160   0.00093   0.00000  -0.00427
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                           6         7         8         9        10
   6        3S          1.56649
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   8        3PY        -0.00001   0.00005   0.39892
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  22        2PX        -0.00011   0.04888   0.00029   0.00031  -0.00003
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  24        2PZ         0.03260   0.00021  -0.26123  -0.17086  -0.15649
  25        3S         -0.16151  -0.00006   0.07763  -0.01503  -0.06680
  26        3PX        -0.00005   0.02716   0.00017   0.00021  -0.00001
  27        3PY         0.06501   0.00011  -0.10402  -0.16293  -0.02119
  28        3PZ        -0.01723   0.00012  -0.15433  -0.12112  -0.12378
  29        4XX        -0.00374  -0.00001  -0.00443   0.00158   0.00281
  30        4YY         0.01106   0.00002  -0.01159  -0.01763   0.00100
  31        4ZZ         0.00956   0.00002  -0.01640   0.00204   0.00083
  32        4XY        -0.00002   0.00501   0.00002   0.00002   0.00000
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  34        4YZ         0.01060   0.00001  -0.01301  -0.01215  -0.00582
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  36        2S         -0.07344   0.00161   0.00000  -0.02115  -0.02284
  37        2PX        -0.03143  -0.34461  -0.00031   0.15637   0.15727
  38        2PY        -0.00006  -0.00028   0.09918   0.00006   0.00017
  39        2PZ        -0.07995   0.04145   0.00002  -0.00203  -0.12859
  40        3S         -0.24375  -0.05752  -0.00004  -0.11524  -0.11666
  41        3PX         0.03326  -0.21681  -0.00020   0.13480   0.13673
  42        3PY        -0.00001  -0.00017   0.06270   0.00005   0.00014
  43        3PZ        -0.07085   0.02700   0.00001  -0.01493  -0.09919
  44        4XX         0.02393   0.02673   0.00003   0.00037   0.00237
  45        4YY         0.00893  -0.00023  -0.00001   0.00765   0.00671
  46        4ZZ         0.01135  -0.00036   0.00000   0.00873   0.00916
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  49        4YZ         0.00000   0.00000   0.00077   0.00000   0.00000
  50 4   F  1S          0.04044  -0.00086   0.00000   0.01591   0.01493
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  52        2PX         0.03137  -0.34455  -0.00030  -0.15640  -0.15725
  53        2PY         0.00000  -0.00017   0.09916  -0.00001  -0.00015
  54        2PZ        -0.07994  -0.04143   0.00001  -0.00204  -0.12860
  55        3S         -0.24369   0.05752   0.00002  -0.11520  -0.11662
  56        3PX        -0.03328  -0.21680  -0.00021  -0.13483  -0.13672
  57        3PY        -0.00004  -0.00010   0.06269  -0.00001  -0.00012
  58        3PZ        -0.07084  -0.02698   0.00001  -0.01494  -0.09920
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  61        4ZZ         0.01135   0.00036   0.00000   0.00873   0.00915
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  63        4XZ         0.00378  -0.00209   0.00000   0.00711   0.00026
  64        4YZ         0.00000   0.00000   0.00077   0.00000   0.00000
  65 5   F  1S          0.03072   0.00000   0.00037   0.00880   0.00821
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  67        2PX         0.00010   0.04891   0.00027  -0.00028   0.00007
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  69        2PZ         0.03275  -0.00020   0.26133  -0.17113  -0.15647
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  71        3PX         0.00004   0.02715   0.00016  -0.00019   0.00004
  72        3PY        -0.06508   0.00010  -0.10379   0.16288   0.02115
  73        3PZ        -0.01718  -0.00011   0.15435  -0.12126  -0.12377
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  76        4ZZ         0.00957  -0.00002   0.01642   0.00202   0.00082
  77        4XY        -0.00002  -0.00501  -0.00002   0.00002   0.00000
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  79        4YZ        -0.01061   0.00001  -0.01301   0.01218   0.00582
                          11        12        13        14        15
  11        4PX         0.03240
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  14        5XX        -0.00001   0.00000  -0.02670   0.05181
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  19        5YZ        -0.00001   0.01397  -0.00002   0.00001   0.00000
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  21        2S          0.00001   0.01492   0.00427  -0.01217   0.01251
  22        2PX         0.08565   0.00003   0.00008   0.00012  -0.00007
  23        2PY         0.00001   0.08157  -0.01725  -0.04640  -0.00935
  24        2PZ         0.00007  -0.04545   0.02961  -0.03052   0.07694
  25        3S         -0.00002   0.03669   0.00976  -0.00011   0.01897
  26        3PX         0.05276   0.00001   0.00006   0.00008  -0.00005
  27        3PY         0.00000   0.05807  -0.00993  -0.02975  -0.00648
  28        3PZ         0.00005  -0.02588   0.01882  -0.01673   0.05478
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  30        4YY         0.00000   0.00425  -0.00216  -0.00319  -0.00189
  31        4ZZ         0.00001  -0.00326   0.00323  -0.00301   0.00349
  32        4XY         0.00126   0.00000   0.00000   0.00001   0.00000
  33        4XZ         0.00188   0.00000   0.00000   0.00001  -0.00001
  34        4YZ         0.00000   0.00109   0.00128  -0.00219   0.00261
  35 3   F  1S          0.00118   0.00001   0.00576  -0.01216   0.00443
  36        2S         -0.00348  -0.00001  -0.01173   0.03087  -0.01152
  37        2PX         0.02774  -0.00005   0.06735  -0.12664   0.05692
  38        2PY        -0.00002   0.11602  -0.00001  -0.00015   0.00012
  39        2PZ         0.08646   0.00003   0.06632   0.01997  -0.00233
  40        3S         -0.02549  -0.00004  -0.02447   0.03885  -0.00230
  41        3PX         0.02424  -0.00003   0.05273  -0.09301   0.03841
  42        3PY        -0.00002   0.07885   0.00000  -0.00012   0.00009
  43        3PZ         0.06088   0.00002   0.04343   0.01539  -0.00198
  44        4XX        -0.00070   0.00000  -0.00230   0.00637  -0.00419
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  47        4XY         0.00000  -0.00437   0.00000   0.00001  -0.00001
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  49        4YZ         0.00000   0.00088   0.00000   0.00000   0.00000
  50 4   F  1S         -0.00118   0.00000   0.00576  -0.01216   0.00442
  51        2S          0.00347   0.00001  -0.01173   0.03086  -0.01151
  52        2PX         0.02767  -0.00004  -0.06737   0.12664  -0.05691
  53        2PY         0.00000   0.11606   0.00000   0.00012  -0.00007
  54        2PZ        -0.08648  -0.00004   0.06636   0.01997  -0.00233
  55        3S          0.02547   0.00001  -0.02446   0.03883  -0.00229
  56        3PX         0.02420  -0.00002  -0.05274   0.09301  -0.03841
  57        3PY         0.00000   0.07889   0.00001   0.00009  -0.00005
  58        3PZ        -0.06090  -0.00002   0.04346   0.01539  -0.00198
  59        4XX         0.00070   0.00000  -0.00231   0.00637  -0.00419
  60        4YY        -0.00280   0.00000   0.00096  -0.00064  -0.00026
  61        4ZZ        -0.00265   0.00000   0.00094  -0.00092  -0.00124
  62        4XY         0.00000   0.00437   0.00000   0.00001  -0.00001
  63        4XZ        -0.00276   0.00000   0.00391  -0.00006   0.00005
  64        4YZ         0.00000   0.00088   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00659  -0.00066   0.00471  -0.00505
  66        2S          0.00000  -0.01492   0.00428  -0.01219   0.01250
  67        2PX         0.08556   0.00002  -0.00008  -0.00012   0.00008
  68        2PY        -0.00001   0.08157   0.01711   0.04641   0.00951
  69        2PZ        -0.00006   0.04534   0.02955  -0.03057   0.07695
  70        3S          0.00001  -0.03670   0.00979  -0.00011   0.01896
  71        3PX         0.05269   0.00000  -0.00005  -0.00008   0.00006
  72        3PY        -0.00001   0.05806   0.00983   0.02976   0.00660
  73        3PZ        -0.00004   0.02580   0.01877  -0.01676   0.05478
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  76        4ZZ        -0.00001   0.00326   0.00323  -0.00301   0.00350
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                          16        17        18        19        20
  16        5ZZ         0.01871
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  18        5XZ         0.00000   0.00000   0.01552
  19        5YZ        -0.00001   0.00000  -0.00001   0.02075
  20 2   F  1S          0.00016   0.00001   0.00001  -0.00862   2.08581
  21        2S          0.00415  -0.00002  -0.00002   0.02280  -0.21680
  22        2PX        -0.00004  -0.05087  -0.03852  -0.00011  -0.00003
  23        2PY         0.05259  -0.00009  -0.00012   0.07832   0.02177
  24        2PZ        -0.04277  -0.00012  -0.00003   0.02519   0.01712
  25        3S         -0.00833  -0.00004  -0.00002   0.01325  -0.22546
  26        3PX        -0.00002  -0.03829  -0.02968  -0.00007  -0.00002
  27        3PY         0.03540  -0.00006  -0.00008   0.04967   0.01079
  28        3PZ        -0.03284  -0.00008  -0.00002   0.01437   0.00737
  29        4XX         0.00052   0.00001   0.00000   0.00020  -0.01941
  30        4YY         0.00479   0.00000  -0.00001   0.00486  -0.02513
  31        4ZZ        -0.00126   0.00000   0.00000   0.00182  -0.02333
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  34        4YZ        -0.00058  -0.00001   0.00000   0.00328  -0.00446
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  36        2S         -0.01024   0.00003   0.00170   0.00000   0.00095
  37        2PX         0.05106  -0.00018   0.01504  -0.00001  -0.00538
  38        2PY         0.00002   0.06346   0.00000   0.01841  -0.01140
  39        2PZ        -0.01174   0.00001   0.06449   0.00004  -0.01077
  40        3S         -0.01470   0.00002  -0.00525  -0.00002  -0.00128
  41        3PX         0.03728  -0.00013   0.01015  -0.00001  -0.00314
  42        3PY         0.00002   0.04837   0.00000   0.01313  -0.00780
  43        3PZ        -0.00793   0.00001   0.04850   0.00003  -0.00795
  44        4XX        -0.00252   0.00001   0.00034   0.00000   0.00069
  45        4YY         0.00010   0.00000   0.00108   0.00000  -0.00050
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  50 4   F  1S          0.00532  -0.00001  -0.00050   0.00000  -0.00045
  51        2S         -0.01024   0.00003  -0.00170   0.00000   0.00094
  52        2PX        -0.05106   0.00015   0.01504   0.00002   0.00538
  53        2PY        -0.00002  -0.06344  -0.00003   0.01841  -0.01138
  54        2PZ        -0.01174  -0.00001  -0.06446  -0.00005  -0.01076
  55        3S         -0.01469   0.00001   0.00526   0.00000  -0.00131
  56        3PX        -0.03728   0.00011   0.01015   0.00002   0.00313
  57        3PY        -0.00002  -0.04835  -0.00002   0.01313  -0.00779
  58        3PZ        -0.00793  -0.00001  -0.04849  -0.00004  -0.00794
  59        4XX        -0.00252   0.00001  -0.00034   0.00000   0.00069
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  64        4YZ         0.00000   0.00018   0.00000   0.00023  -0.00042
  65 5   F  1S          0.00015   0.00001  -0.00001   0.00863   0.00007
  66        2S          0.00419  -0.00002   0.00002  -0.02283  -0.00094
  67        2PX         0.00004   0.05088  -0.03858  -0.00011   0.00001
  68        2PY        -0.05275   0.00009  -0.00012   0.07829  -0.00824
  69        2PZ        -0.04273  -0.00012   0.00003  -0.02534  -0.01069
  70        3S         -0.00831  -0.00005   0.00002  -0.01328  -0.00036
  71        3PX         0.00003   0.03829  -0.02972  -0.00007   0.00001
  72        3PY        -0.03550   0.00006  -0.00008   0.04963  -0.00482
  73        3PZ        -0.03282  -0.00008   0.00002  -0.01447  -0.00834
  74        4XX         0.00052   0.00001   0.00000  -0.00020  -0.00020
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  76        4ZZ        -0.00126   0.00000   0.00000  -0.00183  -0.00122
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  79        4YZ         0.00057   0.00001   0.00000   0.00329   0.00024
                          21        22        23        24        25
  21        2S          0.57229
  22        2PX         0.00006   0.89365
  23        2PY        -0.04027   0.00021   0.72848
  24        2PZ        -0.03365   0.00015  -0.10022   0.77303
  25        3S          0.57365   0.00015  -0.09145  -0.07034   0.61989
  26        3PX         0.00003   0.61002   0.00017   0.00012   0.00009
  27        3PY        -0.02103   0.00018   0.47855  -0.09008  -0.04680
  28        3PZ        -0.01672   0.00013  -0.09098   0.52420  -0.02996
  29        4XX         0.00662  -0.00006  -0.00359  -0.00427   0.00406
  30        4YY         0.01901   0.00001   0.04213  -0.01117   0.01363
  31        4ZZ         0.01493   0.00001  -0.01012   0.03571   0.01078
  32        4XY        -0.00001   0.02996  -0.00002   0.00001  -0.00001
  33        4XZ        -0.00001   0.02456   0.00001  -0.00003  -0.00001
  34        4YZ         0.00919   0.00001   0.01503   0.02309   0.00697
  35 3   F  1S          0.00023   0.01285   0.00433  -0.00189  -0.00002
  36        2S         -0.00182  -0.02612  -0.01222  -0.00868  -0.00155
  37        2PX         0.01999   0.06826   0.07483   0.02496   0.00175
  38        2PY         0.02631   0.05627   0.02759   0.06703   0.06460
  39        2PZ         0.01847   0.03340   0.05341   0.01596   0.07287
  40        3S          0.00588  -0.06769  -0.00875   0.04544   0.02325
  41        3PX         0.01257   0.06344   0.05519   0.00663  -0.00502
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                          31        32        33        34        35
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  67        2PX         0.00287  -0.00446   0.00392  -0.00389  -0.01285
  68        2PY        -0.00135   0.00048  -0.00010   0.00125  -0.00433
  69        2PZ        -0.00832   0.00153   0.00069   0.00095  -0.00188
  70        3S         -0.00161   0.00345  -0.00261  -0.00105  -0.00002
  71        3PX         0.00129  -0.00390   0.00375  -0.00264  -0.00864
  72        3PY        -0.00078   0.00002   0.00051   0.00090  -0.00291
  73        3PZ        -0.00629   0.00162   0.00034   0.00056  -0.00231
  74        4XX         0.00017  -0.00023   0.00023   0.00003  -0.00116
  75        4YY         0.00030   0.00008   0.00005  -0.00008   0.00015
  76        4ZZ        -0.00012   0.00009  -0.00003   0.00005  -0.00011
  77        4XY         0.00012   0.00033  -0.00046   0.00012   0.00050
  78        4XZ         0.00003  -0.00042   0.00013  -0.00009  -0.00050
  79        4YZ         0.00024  -0.00006   0.00003   0.00002  -0.00022
                          51        52        53        54        55
  51        2S          0.55556
  52        2PX        -0.04231   0.68554
  53        2PY        -0.00001   0.00001   0.83964
  54        2PZ         0.00607   0.00401  -0.00004   0.86046
  55        3S          0.57833  -0.06585   0.00002  -0.03029   0.65785
  56        3PX        -0.01978   0.47103   0.00001  -0.00201  -0.02115
  57        3PY         0.00000  -0.00001   0.59992  -0.00002   0.00003
  58        3PZ         0.00648   0.00588  -0.00002   0.61746  -0.01778
  59        4XX         0.02041   0.03940   0.00000   0.00151   0.01398
  60        4YY         0.00592  -0.00514   0.00002   0.00487   0.00205
  61        4ZZ         0.00528  -0.00568   0.00000   0.00739   0.00052
  62        4XY         0.00001   0.00001   0.03381   0.00000   0.00001
  63        4XZ         0.00069  -0.00067   0.00000   0.03303  -0.00218
  64        4YZ         0.00000   0.00000   0.00381   0.00001   0.00000
  65 5   F  1S          0.00095   0.00539   0.01139  -0.01078  -0.00128
  66        2S         -0.00183  -0.02003  -0.02632   0.01850   0.00587
  67        2PX         0.02615   0.06833   0.05625  -0.03346   0.06766
  68        2PY         0.01222   0.07485   0.02744  -0.05339   0.00875
  69        2PZ        -0.00869  -0.02503  -0.06702   0.01598   0.04540
  70        3S         -0.00156  -0.00181  -0.06457   0.07291   0.02324
  71        3PX         0.01899   0.04729   0.02106   0.00268   0.04165
  72        3PY         0.00840   0.05282   0.02405  -0.05248   0.00331
  73        3PZ        -0.00449  -0.01135  -0.05845   0.01836   0.03834
  74        4XX         0.00213   0.00093   0.00592  -0.00716   0.00104
  75        4YY        -0.00062  -0.00427  -0.00374   0.00188  -0.00161
  76        4ZZ        -0.00033  -0.00533  -0.00341  -0.00130   0.00001
  77        4XY        -0.00177   0.00132   0.00201  -0.00650  -0.00210
  78        4XZ         0.00131  -0.00073  -0.00464  -0.00003   0.00250
  79        4YZ         0.00113   0.00080   0.00307  -0.00281  -0.00045
                          56        57        58        59        60
  56        3PX         0.32816
  57        3PY         0.00000   0.42964
  58        3PZ         0.00157  -0.00001   0.44392
  59        4XX         0.02585   0.00000   0.00130   0.00421
  60        4YY        -0.00444   0.00002   0.00339   0.00051   0.00064
  61        4ZZ        -0.00502   0.00000   0.00526   0.00058   0.00066
  62        4XY         0.00000   0.02440   0.00000   0.00000   0.00000
  63        4XZ        -0.00097   0.00000   0.02376   0.00029   0.00030
  64        4YZ         0.00000   0.00257   0.00001   0.00000   0.00000
  65 5   F  1S          0.00315   0.00780  -0.00795   0.00069  -0.00050
  66        2S         -0.01260  -0.01882   0.01386  -0.00253   0.00044
  67        2PX         0.06349   0.02655  -0.01142   0.00684  -0.00512
  68        2PY         0.05522   0.01555  -0.04125   0.00319   0.00199
  69        2PZ        -0.00670  -0.05589   0.01224  -0.00583  -0.00275
  70        3S          0.00498  -0.04338   0.05247  -0.00402  -0.00059
  71        3PX         0.04267   0.00519   0.01073   0.00527  -0.00289
  72        3PY         0.03807   0.01393  -0.03946   0.00279   0.00152
  73        3PZ         0.00125  -0.04658   0.01385  -0.00446  -0.00217
  74        4XX         0.00051   0.00401  -0.00501   0.00024   0.00013
  75        4YY        -0.00349  -0.00254   0.00161  -0.00004  -0.00005
  76        4ZZ        -0.00385  -0.00299  -0.00106  -0.00025   0.00007
  77        4XY         0.00045   0.00199  -0.00522  -0.00015  -0.00002
  78        4XZ        -0.00001  -0.00387   0.00031   0.00003  -0.00009
  79        4YZ         0.00041   0.00232  -0.00207   0.00014   0.00012
                          61        62        63        64        65
  61        4ZZ         0.00081
  62        4XY         0.00000   0.00148
  63        4XZ         0.00044   0.00000   0.00144
  64        4YZ         0.00000   0.00010   0.00000   0.00005
  65 5   F  1S         -0.00028   0.00057  -0.00039   0.00042   2.08581
  66        2S          0.00027  -0.00167   0.00096  -0.00067  -0.21680
  67        2PX        -0.00286  -0.00445   0.00392   0.00390   0.00003
  68        2PY        -0.00136  -0.00049   0.00011   0.00126  -0.02177
  69        2PZ        -0.00831  -0.00153  -0.00069   0.00095   0.01714
  70        3S         -0.00161  -0.00344   0.00261  -0.00105  -0.22543
  71        3PX        -0.00128  -0.00389   0.00375   0.00264   0.00002
  72        3PY        -0.00079  -0.00003  -0.00050   0.00091  -0.01079
  73        3PZ        -0.00629  -0.00162  -0.00034   0.00056   0.00738
  74        4XX         0.00017   0.00022  -0.00023   0.00003  -0.01941
  75        4YY         0.00030  -0.00008  -0.00005  -0.00008  -0.02513
  76        4ZZ        -0.00012  -0.00009   0.00003   0.00005  -0.02334
  77        4XY        -0.00012   0.00033  -0.00046  -0.00012   0.00001
  78        4XZ        -0.00003  -0.00042   0.00013   0.00009   0.00000
  79        4YZ         0.00024   0.00006  -0.00003   0.00002   0.00446
                          66        67        68        69        70
  66        2S          0.57232
  67        2PX        -0.00006   0.89369
  68        2PY         0.04024   0.00020   0.72864
  69        2PZ        -0.03367  -0.00014   0.10019   0.77292
  70        3S          0.57361  -0.00015   0.09150  -0.07049   0.61983
  71        3PX        -0.00003   0.61002   0.00016  -0.00011  -0.00008
  72        3PY         0.02103   0.00017   0.47861   0.09012   0.04684
  73        3PZ        -0.01673  -0.00012   0.09102   0.52404  -0.03005
  74        4XX         0.00663   0.00006   0.00358  -0.00427   0.00407
  75        4YY         0.01902  -0.00002  -0.04214  -0.01118   0.01363
  76        4ZZ         0.01495  -0.00001   0.01013   0.03576   0.01079
  77        4XY        -0.00002  -0.02997   0.00003   0.00001  -0.00001
  78        4XZ         0.00001   0.02460   0.00001   0.00003   0.00001
  79        4YZ        -0.00920   0.00001   0.01506  -0.02307  -0.00696
                          71        72        73        74        75
  71        3PX         0.41881
  72        3PY         0.00013   0.31670
  73        3PZ        -0.00009   0.07452   0.35889
  74        4XX         0.00004   0.00274  -0.00337   0.00061
  75        4YY        -0.00001  -0.02770  -0.00936   0.00035   0.00380
  76        4ZZ        -0.00001   0.00802   0.02376   0.00032   0.00012
  77        4XY        -0.02106   0.00002   0.00001   0.00000   0.00000
  78        4XZ         0.01712   0.00001   0.00002   0.00000   0.00000
  79        4YZ         0.00001   0.00914  -0.01516   0.00015  -0.00109
                          76        77        78        79
  76        4ZZ         0.00265
  77        4XY         0.00000   0.00122
  78        4XZ         0.00000  -0.00093   0.00080
  79        4YZ        -0.00124   0.00000   0.00000   0.00144
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   S  1S          2.15546
   2        2S         -0.15920   2.37230
   3        2PX         0.00000   0.00000   2.03589
   4        2PY         0.00000   0.00000   0.00000   2.02696
   5        2PZ         0.00000   0.00000   0.00000   0.00000   2.06654
   6        3S          0.00063  -0.16715   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000  -0.03757   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000  -0.02961   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000  -0.06434
  10        4S          0.00165  -0.05308   0.00000   0.00000   0.00000
  11        4PX         0.00000   0.00000  -0.00069   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.00000  -0.00193   0.00000
  13        4PZ         0.00000   0.00000   0.00000   0.00000  -0.00385
  14        5XX         0.00004   0.00095   0.00000   0.00000   0.00000
  15        5YY         0.00006  -0.00358   0.00000   0.00000   0.00000
  16        5ZZ         0.00006  -0.00434   0.00000   0.00000   0.00000
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  21        2S          0.00000   0.00001   0.00000  -0.00001  -0.00001
  22        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        2PY         0.00000  -0.00005   0.00000  -0.00009  -0.00012
  24        2PZ         0.00000  -0.00001   0.00000  -0.00012  -0.00005
  25        3S         -0.00003   0.00138   0.00000   0.00026  -0.00046
  26        3PX         0.00000   0.00000  -0.00018   0.00000   0.00000
  27        3PY         0.00007  -0.00229   0.00000  -0.00148  -0.00255
  28        3PZ         0.00000   0.00051   0.00000  -0.00240  -0.00079
  29        4XX         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YY         0.00000  -0.00010   0.00000  -0.00008  -0.00011
  31        4ZZ         0.00000  -0.00005   0.00000  -0.00011   0.00003
  32        4XY         0.00000   0.00000  -0.00002   0.00000   0.00000
  33        4XZ         0.00000   0.00000  -0.00001   0.00000   0.00000
  34        4YZ         0.00000  -0.00013   0.00000  -0.00018  -0.00009
  35 3   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  36        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  37        2PX         0.00000  -0.00001  -0.00016   0.00000  -0.00001
  38        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  39        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  40        3S         -0.00004   0.00195   0.00005   0.00000  -0.00007
  41        3PX        -0.00001   0.00089  -0.00467   0.00000  -0.00022
  42        3PY         0.00000   0.00000   0.00000  -0.00024   0.00000
  43        3PZ         0.00000   0.00017  -0.00005   0.00000   0.00001
  44        4XX         0.00000  -0.00024  -0.00030   0.00000   0.00000
  45        4YY         0.00000   0.00000   0.00000   0.00000   0.00000
  46        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  47        4XY         0.00000   0.00000   0.00000  -0.00002   0.00000
  48        4XZ         0.00000   0.00000   0.00000   0.00000  -0.00002
  49        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  50 4   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  51        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  52        2PX         0.00000  -0.00001  -0.00016   0.00000  -0.00001
  53        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  54        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  55        3S         -0.00004   0.00195   0.00005   0.00000  -0.00007
  56        3PX        -0.00001   0.00089  -0.00466   0.00000  -0.00022
  57        3PY         0.00000   0.00000   0.00000  -0.00024   0.00000
  58        3PZ         0.00000   0.00017  -0.00005   0.00000   0.00001
  59        4XX         0.00000  -0.00024  -0.00030   0.00000   0.00000
  60        4YY         0.00000   0.00000   0.00000   0.00000   0.00000
  61        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  62        4XY         0.00000   0.00000   0.00000  -0.00002   0.00000
  63        4XZ         0.00000   0.00000   0.00000   0.00000  -0.00002
  64        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  66        2S          0.00000   0.00001   0.00000  -0.00001  -0.00001
  67        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  68        2PY         0.00000  -0.00005   0.00000  -0.00010  -0.00012
  69        2PZ         0.00000  -0.00001   0.00000  -0.00012  -0.00005
  70        3S         -0.00003   0.00138   0.00000   0.00026  -0.00046
  71        3PX         0.00000   0.00000  -0.00018   0.00000   0.00000
  72        3PY         0.00007  -0.00230   0.00000  -0.00148  -0.00255
  73        3PZ         0.00000   0.00051   0.00000  -0.00240  -0.00079
  74        4XX         0.00000   0.00000   0.00000   0.00000   0.00000
  75        4YY         0.00000  -0.00010   0.00000  -0.00008  -0.00011
  76        4ZZ         0.00000  -0.00005   0.00000  -0.00011   0.00003
  77        4XY         0.00000   0.00000  -0.00002   0.00000   0.00000
  78        4XZ         0.00000   0.00000  -0.00001   0.00000   0.00000
  79        4YZ         0.00000  -0.00014   0.00000  -0.00018  -0.00010
                           6         7         8         9        10
   6        3S          1.56649
   7        3PX         0.00000   0.47095
   8        3PY         0.00000   0.00000   0.39892
   9        3PZ         0.00000   0.00000   0.00000   0.70429
  10        4S          0.37351   0.00000   0.00000   0.00000   0.33818
  11        4PX         0.00000   0.00105   0.00000   0.00000   0.00000
  12        4PY         0.00000   0.00000   0.02596   0.00000   0.00000
  13        4PZ         0.00000   0.00000   0.00000   0.08272   0.00000
  14        5XX        -0.05810   0.00000   0.00000   0.00000  -0.03687
  15        5YY        -0.00916   0.00000   0.00000   0.00000  -0.00374
  16        5ZZ        -0.00652   0.00000   0.00000   0.00000   0.01526
  17        5XY         0.00000   0.00000   0.00000   0.00000   0.00000
  18        5XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  19        5YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  20 2   F  1S          0.00027   0.00000   0.00001  -0.00012   0.00022
  21        2S         -0.00500   0.00000   0.00153   0.00163  -0.00305
  22        2PX         0.00000   0.00151   0.00000   0.00000   0.00000
  23        2PY         0.00759   0.00000   0.01257   0.02002  -0.00127
  24        2PZ         0.00149   0.00000   0.02074   0.00573  -0.00666
  25        3S         -0.03449   0.00000  -0.01921   0.00302  -0.02398
  26        3PX         0.00000   0.00480   0.00000   0.00000   0.00000
  27        3PY         0.01868   0.00000   0.01894   0.04738  -0.00525
  28        3PZ        -0.00401   0.00000   0.04488   0.00715  -0.02487
  29        4XX        -0.00032   0.00000   0.00055  -0.00016   0.00061
  30        4YY         0.00200   0.00000   0.00205   0.00418   0.00025
  31        4ZZ         0.00141   0.00000   0.00385  -0.00020   0.00020
  32        4XY         0.00000   0.00050   0.00000   0.00000   0.00000
  33        4XZ         0.00000   0.00033   0.00000   0.00000   0.00000
  34        4YZ         0.00141   0.00000   0.00202   0.00111  -0.00029
  35 3   F  1S          0.00026   0.00001   0.00000  -0.00002   0.00036
  36        2S         -0.00397   0.00019   0.00000   0.00018  -0.00329
  37        2PX         0.00186   0.03842   0.00000   0.00157  -0.01008
  38        2PY         0.00000   0.00000   0.00235   0.00000   0.00000
  39        2PZ        -0.00035   0.00042   0.00000  -0.00005  -0.00061
  40        3S         -0.04453  -0.01621   0.00000   0.00241  -0.03866
  41        3PX        -0.01103   0.08640   0.00000   0.00549  -0.04213
  42        3PY         0.00000   0.00000   0.00937   0.00000   0.00000
  43        3PZ        -0.00175   0.00110   0.00000  -0.00219  -0.00227
  44        4XX         0.00498   0.00882   0.00000  -0.00001   0.00061
  45        4YY         0.00062  -0.00003   0.00000  -0.00008   0.00133
  46        4ZZ         0.00079  -0.00005   0.00000  -0.00001   0.00182
  47        4XY         0.00000   0.00000   0.00058   0.00000   0.00000
  48        4XZ         0.00007   0.00007   0.00000   0.00074   0.00000
  49        4YZ         0.00000   0.00000   0.00001   0.00000   0.00000
  50 4   F  1S          0.00026   0.00001   0.00000  -0.00002   0.00036
  51        2S         -0.00397   0.00019   0.00000   0.00018  -0.00329
  52        2PX         0.00185   0.03840   0.00000   0.00157  -0.01007
  53        2PY         0.00000   0.00000   0.00235   0.00000   0.00000
  54        2PZ        -0.00035   0.00042   0.00000  -0.00005  -0.00061
  55        3S         -0.04451  -0.01621   0.00000   0.00241  -0.03864
  56        3PX        -0.01104   0.08638   0.00000   0.00549  -0.04212
  57        3PY         0.00000   0.00000   0.00936   0.00000   0.00000
  58        3PZ        -0.00175   0.00110   0.00000  -0.00219  -0.00227
  59        4XX         0.00498   0.00881   0.00000  -0.00001   0.00061
  60        4YY         0.00062  -0.00003   0.00000  -0.00008   0.00133
  61        4ZZ         0.00079  -0.00005   0.00000  -0.00001   0.00181
  62        4XY         0.00000   0.00000   0.00058   0.00000   0.00000
  63        4XZ         0.00007   0.00007   0.00000   0.00073   0.00000
  64        4YZ         0.00000   0.00000   0.00001   0.00000   0.00000
  65 5   F  1S          0.00027   0.00000   0.00001  -0.00012   0.00022
  66        2S         -0.00500   0.00000   0.00154   0.00163  -0.00305
  67        2PX         0.00000   0.00151   0.00000   0.00000   0.00000
  68        2PY         0.00760   0.00000   0.01254   0.02004  -0.00127
  69        2PZ         0.00150   0.00000   0.02077   0.00576  -0.00667
  70        3S         -0.03453   0.00000  -0.01921   0.00301  -0.02398
  71        3PX         0.00000   0.00480   0.00000   0.00000   0.00000
  72        3PY         0.01870   0.00000   0.01886   0.04740  -0.00524
  73        3PZ        -0.00401   0.00000   0.04491   0.00719  -0.02490
  74        4XX        -0.00032   0.00000   0.00055  -0.00016   0.00061
  75        4YY         0.00200   0.00000   0.00204   0.00418   0.00025
  76        4ZZ         0.00142   0.00000   0.00386  -0.00019   0.00020
  77        4XY         0.00000   0.00050   0.00000   0.00000   0.00000
  78        4XZ         0.00000   0.00033   0.00000   0.00000   0.00000
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  53        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  54        2PZ         0.00000   0.00001   0.00000   0.00000   0.00000
  55        3S          0.00000  -0.00005  -0.00004   0.00001   0.00000
  56        3PX        -0.00013   0.00002   0.00000  -0.00001   0.00000
  57        3PY        -0.00007   0.00005   0.00012  -0.00003   0.00000
  58        3PZ         0.00001   0.00016   0.00000  -0.00001   0.00000
  59        4XX         0.00000   0.00000   0.00000   0.00000   0.00000
  60        4YY         0.00000   0.00000   0.00000   0.00000   0.00000
  61        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  62        4XY         0.00000   0.00001   0.00001   0.00000   0.00000
  63        4XZ         0.00000   0.00001   0.00000   0.00000   0.00000
  64        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  66        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  67        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  68        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  69        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  70        3S          0.00002   0.00000   0.00000   0.00000   0.00000
  71        3PX         0.00000  -0.00001   0.00000   0.00000   0.00001
  72        3PY         0.00003   0.00000   0.00000   0.00000   0.00000
  73        3PZ         0.00000   0.00000   0.00000   0.00004   0.00000
  74        4XX         0.00000   0.00000   0.00000   0.00000   0.00000
  75        4YY         0.00000   0.00000   0.00000   0.00000   0.00000
  76        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  77        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  78        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          36        37        38        39        40
  36        2S          0.55558
  37        2PX         0.00000   0.68556
  38        2PY         0.00000   0.00000   0.83965
  39        2PZ         0.00000   0.00000   0.00000   0.86047
  40        3S          0.44156   0.00000   0.00000   0.00000   0.65785
  41        3PX         0.00000   0.23527   0.00000   0.00000   0.00000
  42        3PY         0.00000   0.00000   0.29967   0.00000   0.00000
  43        3PZ         0.00000   0.00000   0.00000   0.30843   0.00000
  44        4XX         0.00913   0.00000   0.00000   0.00000   0.00991
  45        4YY         0.00265   0.00000   0.00000   0.00000   0.00146
  46        4ZZ         0.00236   0.00000   0.00000   0.00000   0.00037
  47        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  49        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  50 4   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  51        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  52        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  53        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  54        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  55        3S          0.00000   0.00000   0.00000   0.00000   0.00002
  56        3PX         0.00000   0.00001   0.00000   0.00000   0.00014
  57        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  58        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  59        4XX         0.00000   0.00000   0.00000   0.00000   0.00000
  60        4YY         0.00000   0.00000   0.00000   0.00000   0.00000
  61        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  62        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  63        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  64        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  66        2S          0.00000   0.00000   0.00000   0.00000   0.00003
  67        2PX         0.00000   0.00000   0.00000   0.00000  -0.00034
  68        2PY         0.00000   0.00000   0.00000   0.00000  -0.00003
  69        2PZ         0.00000   0.00000   0.00000   0.00000   0.00012
  70        3S         -0.00001  -0.00001  -0.00024  -0.00020   0.00090
  71        3PX        -0.00026  -0.00060  -0.00024   0.00002  -0.00303
  72        3PY        -0.00009  -0.00060  -0.00014  -0.00031  -0.00017
  73        3PZ        -0.00003  -0.00009  -0.00035  -0.00003   0.00148
  74        4XX         0.00000   0.00000   0.00001   0.00001   0.00003
  75        4YY         0.00000   0.00000   0.00000   0.00000  -0.00003
  76        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  77        4XY         0.00000   0.00000   0.00000   0.00001  -0.00005
  78        4XZ         0.00000   0.00000   0.00000   0.00000  -0.00004
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00001
                          41        42        43        44        45
  41        3PX         0.32810
  42        3PY         0.00000   0.42962
  43        3PZ         0.00000   0.00000   0.44391
  44        4XX         0.00000   0.00000   0.00000   0.00421
  45        4YY         0.00000   0.00000   0.00000   0.00017   0.00064
  46        4ZZ         0.00000   0.00000   0.00000   0.00019   0.00022
  47        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  48        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  49        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  50 4   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  51        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  52        2PX         0.00001   0.00000   0.00000   0.00000   0.00000
  53        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  54        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  55        3S          0.00014   0.00000   0.00000   0.00000   0.00000
  56        3PX         0.00086   0.00000   0.00000   0.00000   0.00000
  57        3PY         0.00000  -0.00003   0.00000   0.00000   0.00000
  58        3PZ         0.00000   0.00000  -0.00001   0.00000   0.00000
  59        4XX         0.00000   0.00000   0.00000   0.00000   0.00000
  60        4YY         0.00000   0.00000   0.00000   0.00000   0.00000
  61        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  62        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  63        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  64        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00001   0.00000   0.00000   0.00000
  66        2S         -0.00018  -0.00019  -0.00010   0.00000   0.00000
  67        2PX        -0.00080  -0.00030  -0.00009  -0.00001   0.00000
  68        2PY        -0.00062  -0.00009  -0.00025   0.00000   0.00000
  69        2PZ        -0.00005  -0.00033  -0.00002   0.00000   0.00000
  70        3S          0.00036  -0.00234  -0.00202  -0.00010  -0.00001
  71        3PX        -0.00422  -0.00053   0.00077  -0.00025   0.00013
  72        3PY        -0.00386  -0.00051  -0.00212  -0.00014  -0.00003
  73        3PZ         0.00009  -0.00250   0.00000  -0.00016  -0.00005
  74        4XX         0.00002   0.00020   0.00017   0.00000   0.00000
  75        4YY        -0.00016  -0.00005  -0.00004   0.00000   0.00000
  76        4ZZ        -0.00013  -0.00007   0.00001   0.00000   0.00000
  77        4XY         0.00002   0.00005   0.00016   0.00000   0.00000
  78        4XZ         0.00000   0.00012   0.00000   0.00000   0.00000
  79        4YZ        -0.00001  -0.00003  -0.00001   0.00000   0.00000
                          46        47        48        49        50
  46        4ZZ         0.00081
  47        4XY         0.00000   0.00148
  48        4XZ         0.00000   0.00000   0.00144
  49        4YZ         0.00000   0.00000   0.00000   0.00005
  50 4   F  1S          0.00000   0.00000   0.00000   0.00000   2.08620
  51        2S          0.00000   0.00000   0.00000   0.00000  -0.05212
  52        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  53        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  54        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  55        3S          0.00000   0.00000   0.00000   0.00000  -0.04002
  56        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  57        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  58        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  59        4XX         0.00000   0.00000   0.00000   0.00000  -0.00060
  60        4YY         0.00000   0.00000   0.00000   0.00000  -0.00044
  61        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.00043
  62        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  63        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  64        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  66        2S          0.00000   0.00000   0.00000   0.00000   0.00000
  67        2PX         0.00000   0.00001   0.00000   0.00000   0.00000
  68        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  69        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  70        3S         -0.00002  -0.00008  -0.00004   0.00001   0.00000
  71        3PX         0.00004   0.00018   0.00012   0.00008   0.00001
  72        3PY         0.00002   0.00000  -0.00002   0.00001   0.00000
  73        3PZ        -0.00005  -0.00005   0.00000   0.00000   0.00000
  74        4XX         0.00000   0.00000   0.00000   0.00000   0.00000
  75        4YY         0.00000   0.00000   0.00000   0.00000   0.00000
  76        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  77        4XY         0.00000   0.00001   0.00001   0.00000   0.00000
  78        4XZ         0.00000   0.00001   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          51        52        53        54        55
  51        2S          0.55556
  52        2PX         0.00000   0.68554
  53        2PY         0.00000   0.00000   0.83964
  54        2PZ         0.00000   0.00000   0.00000   0.86046
  55        3S          0.44156   0.00000   0.00000   0.00000   0.65785
  56        3PX         0.00000   0.23529   0.00000   0.00000   0.00000
  57        3PY         0.00000   0.00000   0.29967   0.00000   0.00000
  58        3PZ         0.00000   0.00000   0.00000   0.30843   0.00000
  59        4XX         0.00913   0.00000   0.00000   0.00000   0.00991
  60        4YY         0.00265   0.00000   0.00000   0.00000   0.00145
  61        4ZZ         0.00236   0.00000   0.00000   0.00000   0.00037
  62        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  63        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  64        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
  66        2S          0.00000   0.00000   0.00000   0.00000   0.00003
  67        2PX         0.00000   0.00000   0.00000   0.00000  -0.00034
  68        2PY         0.00000   0.00000   0.00000   0.00000  -0.00003
  69        2PZ         0.00000   0.00000   0.00000   0.00000   0.00012
  70        3S         -0.00001  -0.00001  -0.00024  -0.00020   0.00090
  71        3PX        -0.00027  -0.00060  -0.00024   0.00002  -0.00303
  72        3PY        -0.00009  -0.00060  -0.00014  -0.00032  -0.00018
  73        3PZ        -0.00003  -0.00009  -0.00035  -0.00003   0.00148
  74        4XX         0.00000   0.00000   0.00001   0.00001   0.00003
  75        4YY         0.00000   0.00000   0.00000   0.00000  -0.00003
  76        4ZZ         0.00000   0.00000   0.00000   0.00000   0.00000
  77        4XY         0.00000   0.00000   0.00000   0.00001  -0.00005
  78        4XZ         0.00000   0.00000   0.00000   0.00000  -0.00004
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00001
                          56        57        58        59        60
  56        3PX         0.32816
  57        3PY         0.00000   0.42964
  58        3PZ         0.00000   0.00000   0.44392
  59        4XX         0.00000   0.00000   0.00000   0.00421
  60        4YY         0.00000   0.00000   0.00000   0.00017   0.00064
  61        4ZZ         0.00000   0.00000   0.00000   0.00019   0.00022
  62        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  63        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  64        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  65 5   F  1S          0.00000   0.00001   0.00000   0.00000   0.00000
  66        2S         -0.00018  -0.00020  -0.00010   0.00000   0.00000
  67        2PX        -0.00080  -0.00030  -0.00009  -0.00001   0.00000
  68        2PY        -0.00063  -0.00009  -0.00025   0.00000   0.00000
  69        2PZ        -0.00005  -0.00034  -0.00002   0.00000   0.00000
  70        3S          0.00036  -0.00235  -0.00202  -0.00010  -0.00001
  71        3PX        -0.00421  -0.00053   0.00078  -0.00025   0.00013
  72        3PY        -0.00388  -0.00052  -0.00213  -0.00014  -0.00003
  73        3PZ         0.00009  -0.00251   0.00000  -0.00016  -0.00005
  74        4XX         0.00002   0.00020   0.00017   0.00000   0.00000
  75        4YY        -0.00016  -0.00005  -0.00004   0.00000   0.00000
  76        4ZZ        -0.00013  -0.00007   0.00001   0.00000   0.00000
  77        4XY         0.00002   0.00005   0.00016   0.00000   0.00000
  78        4XZ         0.00000   0.00012   0.00000   0.00000   0.00000
  79        4YZ        -0.00001  -0.00003  -0.00001   0.00000   0.00000
                          61        62        63        64        65
  61        4ZZ         0.00081
  62        4XY         0.00000   0.00148
  63        4XZ         0.00000   0.00000   0.00144
  64        4YZ         0.00000   0.00000   0.00000   0.00005
  65 5   F  1S          0.00000   0.00000   0.00000   0.00000   2.08581
  66        2S          0.00000   0.00000   0.00000   0.00000  -0.05297
  67        2PX         0.00000   0.00001   0.00000   0.00000   0.00000
  68        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  69        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  70        3S         -0.00002  -0.00008  -0.00004   0.00001  -0.03869
  71        3PX         0.00004   0.00018   0.00012   0.00008   0.00000
  72        3PY         0.00002   0.00000  -0.00002   0.00001   0.00000
  73        3PZ        -0.00005  -0.00005   0.00000   0.00000   0.00000
  74        4XX         0.00000   0.00000   0.00000   0.00000  -0.00045
  75        4YY         0.00000   0.00000   0.00000   0.00000  -0.00058
  76        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.00054
  77        4XY         0.00000   0.00001   0.00001   0.00000   0.00000
  78        4XZ         0.00000   0.00001   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          66        67        68        69        70
  66        2S          0.57232
  67        2PX         0.00000   0.89369
  68        2PY         0.00000   0.00000   0.72864
  69        2PZ         0.00000   0.00000   0.00000   0.77292
  70        3S          0.43796   0.00000   0.00000   0.00000   0.61983
  71        3PX         0.00000   0.30471   0.00000   0.00000   0.00000
  72        3PY         0.00000   0.00000   0.23907   0.00000   0.00000
  73        3PZ         0.00000   0.00000   0.00000   0.26177   0.00000
  74        4XX         0.00296   0.00000   0.00000   0.00000   0.00289
  75        4YY         0.00851   0.00000   0.00000   0.00000   0.00966
  76        4ZZ         0.00669   0.00000   0.00000   0.00000   0.00765
  77        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  78        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          71        72        73        74        75
  71        3PX         0.41881
  72        3PY         0.00000   0.31670
  73        3PZ         0.00000   0.00000   0.35889
  74        4XX         0.00000   0.00000   0.00000   0.00061
  75        4YY         0.00000   0.00000   0.00000   0.00012   0.00380
  76        4ZZ         0.00000   0.00000   0.00000   0.00011   0.00004
  77        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  78        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  79        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          76        77        78        79
  76        4ZZ         0.00265
  77        4XY         0.00000   0.00122
  78        4XZ         0.00000   0.00000   0.00080
  79        4YZ         0.00000   0.00000   0.00000   0.00144
     Gross orbital populations:
                           1
   1 1   S  1S          1.99868
   2        2S          1.98996
   3        2PX         1.98696
   4        2PY         1.98647
   5        2PZ         1.98948
   6        3S          1.57167
   7        3PX         0.68694
   8        3PY         0.59567
   9        3PZ         0.91836
  10        4S          0.32090
  11        4PX         0.04326
  12        4PY         0.11854
  13        4PZ         0.17775
  14        5XX         0.06606
  15        5YY         0.03701
  16        5ZZ         0.01979
  17        5XY         0.05326
  18        5XZ         0.04669
  19        5YZ         0.07297
  20 2   F  1S          1.99317
  21        2S          0.96861
  22        2PX         1.20500
  23        2PY         1.01363
  24        2PZ         1.06535
  25        3S          0.94186
  26        3PX         0.73780
  27        3PY         0.62035
  28        3PZ         0.66003
  29        4XX         0.00900
  30        4YY         0.03045
  31        4ZZ         0.02265
  32        4XY         0.00280
  33        4XZ         0.00181
  34        4YZ         0.00613
  35 3   F  1S          1.99317
  36        2S          0.95334
  37        2PX         0.96313
  38        2PY         1.14838
  39        2PZ         1.17398
  40        3S          0.96960
  41        3PX         0.60246
  42        3PY         0.75535
  43        3PZ         0.76315
  44        4XX         0.03724
  45        4YY         0.00757
  46        4ZZ         0.00698
  47        4XY         0.00321
  48        4XZ         0.00337
  49        4YZ         0.00029
  50 4   F  1S          1.99317
  51        2S          0.95332
  52        2PX         0.96310
  53        2PY         1.14838
  54        2PZ         1.17398
  55        3S          0.96966
  56        3PX         0.60254
  57        3PY         0.75538
  58        3PZ         0.76318
  59        4XX         0.03723
  60        4YY         0.00756
  61        4ZZ         0.00698
  62        4XY         0.00320
  63        4XZ         0.00337
  64        4YZ         0.00029
  65 5   F  1S          1.99317
  66        2S          0.96863
  67        2PX         1.20504
  68        2PY         1.01384
  69        2PZ         1.06523
  70        3S          0.94171
  71        3PX         0.73774
  72        3PY         0.62036
  73        3PZ         0.65980
  74        4XX         0.00901
  75        4YY         0.03045
  76        4ZZ         0.02269
  77        4XY         0.00280
  78        4XZ         0.00181
  79        4YZ         0.00613
          Condensed to atoms (all electrons):
               1          2          3          4          5
     1  S   14.120528   0.182320   0.097576   0.097578   0.182408
     2  F    0.182320   9.156169  -0.024326  -0.024245  -0.011313
     3  F    0.097576  -0.024326   9.331135   0.001152  -0.024302
     4  F    0.097578  -0.024245   0.001152   9.331221  -0.024357
     5  F    0.182408  -0.011313  -0.024302  -0.024357   9.155966
 Mulliken charges:
               1
     1  S    1.319591
     2  F   -0.278606
     3  F   -0.381234
     4  F   -0.381349
     5  F   -0.278402
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  S    1.319591
     2  F   -0.278606
     3  F   -0.381234
     4  F   -0.381349
     5  F   -0.278402
 APT charges:
               1
     1  S    2.215877
     2  F   -0.478166
     3  F   -0.629784
     4  F   -0.629816
     5  F   -0.478111
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  S    2.215877
     2  F   -0.478166
     3  F   -0.629784
     4  F   -0.629816
     5  F   -0.478111
 Electronic spatial extent (au):  <R**2>=            387.0703
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0013    Y=              0.0014    Z=              0.8871  Tot=              0.8871
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -36.2565   YY=            -30.7833   ZZ=            -30.0538
   XY=             -0.0028   XZ=              0.0003   YZ=             -0.0006
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.8920   YY=              1.5812   ZZ=              2.3107
   XY=             -0.0028   XZ=              0.0003   YZ=             -0.0006
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0047  YYY=              0.0038  ZZZ=             -4.2135  XYY=              0.0003
  XXY=             -0.0015  XXZ=             -3.0170  XZZ=              0.0004  YZZ=             -0.0001
  YYZ=             -0.0883  XYZ=             -0.0018
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -194.5285 YYYY=           -106.3194 ZZZZ=            -57.3745 XXXY=             -0.0107
 XXXZ=              0.0010 YYYX=             -0.0029 YYYZ=             -0.0011 ZZZX=              0.0002
 ZZZY=             -0.0023 XXYY=            -48.0241 XXZZ=            -40.3757 YYZZ=            -26.2608
 XXYZ=             -0.0009 YYXZ=              0.0001 ZZXY=             -0.0022
 N-N= 2.928568217374D+02 E-N=-2.482238006955D+03  KE= 7.933115110525D+02
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         O               -89.193581        120.983402
   2         O               -24.774020         37.081028
   3         O               -24.773917         37.081044
   4         O               -24.702234         37.081455
   5         O               -24.702155         37.081408
   6         O                -8.213837         18.536915
   7         O                -6.179462         17.518771
   8         O                -6.178058         17.518025
   9         O                -6.171813         17.533418
  10         O                -1.322086          3.340764
  11         O                -1.260310          3.824900
  12         O                -1.194500          3.712440
  13         O                -1.179738          3.941390
  14         O                -0.789634          3.585926
  15         O                -0.615860          3.063970
  16         O                -0.594291          2.951190
  17         O                -0.579381          2.649255
  18         O                -0.508235          2.925110
  19         O                -0.491086          3.199604
  20         O                -0.475901          3.097802
  21         O                -0.473454          3.271813
  22         O                -0.425765          3.181830
  23         O                -0.417147          3.228114
  24         O                -0.405791          3.395694
  25         O                -0.397760          3.475678
  26         O                -0.342812          3.394808
  27         V                -0.079526          3.049236
  28         V                -0.007763          4.484671
  29         V                 0.058731          4.005119
  30         V                 0.253534          1.927829
  31         V                 0.299490          2.386518
  32         V                 0.302637          2.031931
  33         V                 0.305890          1.754732
  34         V                 0.541696          2.837251
  35         V                 0.568980          2.841263
  36         V                 0.578167          2.824973
  37         V                 0.808384          3.024409
  38         V                 0.843117          3.161922
  39         V                 1.079536          3.652224
  40         V                 1.094604          4.162548
  41         V                 1.105420          3.900634
  42         V                 1.124519          4.177892
  43         V                 1.126954          4.035437
  44         V                 1.179907          4.310048
  45         V                 1.187423          4.258006
  46         V                 1.197600          3.960777
  47         V                 1.292292          4.385055
  48         V                 1.304798          4.261951
  49         V                 1.343847          4.425199
  50         V                 1.419046          4.235009
  51         V                 1.448426          3.488853
  52         V                 1.456361          3.181820
  53         V                 1.730132          2.899212
  54         V                 1.733306          2.783211
  55         V                 1.737290          2.771025
  56         V                 1.741330          2.925289
  57         V                 1.766502          3.259982
  58         V                 1.797896          2.847998
  59         V                 1.803837          3.097525
  60         V                 1.830255          2.846613
  61         V                 1.845690          2.907548
  62         V                 1.853051          2.877502
  63         V                 1.964125          3.495304
  64         V                 1.971379          3.375706
  65         V                 1.985736          3.470743
  66         V                 1.990122          3.212915
  67         V                 1.995972          3.402599
  68         V                 2.036781          3.470518
  69         V                 2.042959          3.712502
  70         V                 2.148281          3.723164
  71         V                 2.379522          5.440743
  72         V                 2.424857          6.440983
  73         V                 2.727559          5.657237
  74         V                 2.802755          5.537075
  75         V                 3.773815         10.835108
  76         V                 3.890932         11.143426
  77         V                 4.084006         12.006387
  78         V                 4.378109         12.542554
  79         V                 4.900581         13.975069
 Total kinetic energy from orbitals= 7.933115110525D+02
  Exact polarizability:  27.647  -0.001  22.023   0.000   0.002  17.257
 Approx polarizability:  45.973  -0.003  36.436   0.001   0.005  24.832
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: sf4 optimisation                                                

 Storage needed:     19159 in NPA,     25245 in NBO ( 805306193 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    S    1  S      Cor( 1S)     2.00000     -86.79772
     2    S    1  S      Cor( 2S)     1.99997     -10.53607
     3    S    1  S      Val( 3S)     1.69054      -0.73064
     4    S    1  S      Ryd( 4S)     0.02231       0.44111
     5    S    1  S      Ryd( 5S)     0.00002       3.87390
     6    S    1  px     Cor( 2p)     1.99998      -6.17338
     7    S    1  px     Val( 3p)     0.60159      -0.20071
     8    S    1  px     Ryd( 4p)     0.00776       0.38934
     9    S    1  py     Cor( 2p)     1.99998      -6.17493
    10    S    1  py     Val( 3p)     0.54322      -0.24880
    11    S    1  py     Ryd( 4p)     0.01207       0.32356
    12    S    1  pz     Cor( 2p)     1.99998      -6.16900
    13    S    1  pz     Val( 3p)     1.03496      -0.28526
    14    S    1  pz     Ryd( 4p)     0.00795       0.33414
    15    S    1  dxy    Ryd( 3d)     0.01746       0.64397
    16    S    1  dxz    Ryd( 3d)     0.01580       0.65315
    17    S    1  dyz    Ryd( 3d)     0.01513       0.85397
    18    S    1  dx2y2  Ryd( 3d)     0.02990       0.83639
    19    S    1  dz2    Ryd( 3d)     0.01810       0.68785

    20    F    2  S      Cor( 1S)     1.99998     -24.58816
    21    F    2  S      Val( 2S)     1.92907      -1.34423
    22    F    2  S      Ryd( 3S)     0.00111       1.79535
    23    F    2  S      Ryd( 4S)     0.00026       3.08584
    24    F    2  px     Val( 2p)     1.96633      -0.47207
    25    F    2  px     Ryd( 3p)     0.00050       1.28102
    26    F    2  py     Val( 2p)     1.74430      -0.48957
    27    F    2  py     Ryd( 3p)     0.00015       2.01376
    28    F    2  pz     Val( 2p)     1.80527      -0.48473
    29    F    2  pz     Ryd( 3p)     0.00028       1.49704
    30    F    2  dxy    Ryd( 3d)     0.00131       1.83977
    31    F    2  dxz    Ryd( 3d)     0.00087       1.81453
    32    F    2  dyz    Ryd( 3d)     0.00208       2.19411
    33    F    2  dx2y2  Ryd( 3d)     0.00146       1.97082
    34    F    2  dz2    Ryd( 3d)     0.00167       1.85534

    35    F    3  S      Cor( 1S)     1.99998     -24.53131
    36    F    3  S      Val( 2S)     1.94387      -1.27401
    37    F    3  S      Ryd( 3S)     0.00100       1.80907
    38    F    3  S      Ryd( 4S)     0.00005       3.88551
    39    F    3  px     Val( 2p)     1.68984      -0.43245
    40    F    3  px     Ryd( 3p)     0.00026       1.64631
    41    F    3  py     Val( 2p)     1.93140      -0.41145
    42    F    3  py     Ryd( 3p)     0.00018       1.26867
    43    F    3  pz     Val( 2p)     1.96487      -0.41235
    44    F    3  pz     Ryd( 3p)     0.00015       1.28431
    45    F    3  dxy    Ryd( 3d)     0.00160       1.89580
    46    F    3  dxz    Ryd( 3d)     0.00157       1.89438
    47    F    3  dyz    Ryd( 3d)     0.00005       1.86143
    48    F    3  dx2y2  Ryd( 3d)     0.00158       2.14983
    49    F    3  dz2    Ryd( 3d)     0.00056       1.94071

    50    F    4  S      Cor( 1S)     1.99998     -24.53127
    51    F    4  S      Val( 2S)     1.94390      -1.27391
    52    F    4  S      Ryd( 3S)     0.00100       1.80896
    53    F    4  S      Ryd( 4S)     0.00005       3.88538
    54    F    4  px     Val( 2p)     1.68982      -0.43234
    55    F    4  px     Ryd( 3p)     0.00026       1.64628
    56    F    4  py     Val( 2p)     1.93141      -0.41136
    57    F    4  py     Ryd( 3p)     0.00018       1.26869
    58    F    4  pz     Val( 2p)     1.96489      -0.41226
    59    F    4  pz     Ryd( 3p)     0.00015       1.28433
    60    F    4  dxy    Ryd( 3d)     0.00159       1.89580
    61    F    4  dxz    Ryd( 3d)     0.00157       1.89438
    62    F    4  dyz    Ryd( 3d)     0.00004       1.86149
    63    F    4  dx2y2  Ryd( 3d)     0.00158       2.14970
    64    F    4  dz2    Ryd( 3d)     0.00056       1.94071

    65    F    5  S      Cor( 1S)     1.99998     -24.58817
    66    F    5  S      Val( 2S)     1.92899      -1.34440
    67    F    5  S      Ryd( 3S)     0.00112       1.79566
    68    F    5  S      Ryd( 4S)     0.00026       3.08561
    69    F    5  px     Val( 2p)     1.96631      -0.47220
    70    F    5  px     Ryd( 3p)     0.00050       1.28110
    71    F    5  py     Val( 2p)     1.74455      -0.48973
    72    F    5  py     Ryd( 3p)     0.00015       2.01347
    73    F    5  pz     Val( 2p)     1.80510      -0.48491
    74    F    5  pz     Ryd( 3p)     0.00028       1.49771
    75    F    5  dxy    Ryd( 3d)     0.00131       1.83973
    76    F    5  dxz    Ryd( 3d)     0.00088       1.81457
    77    F    5  dyz    Ryd( 3d)     0.00208       2.19467
    78    F    5  dx2y2  Ryd( 3d)     0.00146       1.97067
    79    F    5  dz2    Ryd( 3d)     0.00168       1.85550


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      S    1    1.98327      9.99991     3.87030    0.14651    14.01673
      F    2   -0.45466      1.99998     7.44497    0.00971     9.45466
      F    3   -0.53697      1.99998     7.52998    0.00700     9.53697
      F    4   -0.53701      1.99998     7.53002    0.00700     9.53701
      F    5   -0.45464      1.99998     7.44495    0.00972     9.45464
 =======================================================================
   * Total *    0.00000     17.99983    33.82022    0.17995    52.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      17.99983 ( 99.9991% of  18)
   Valence                   33.82022 ( 99.4712% of  34)
   Natural Minimal Basis     51.82005 ( 99.6539% of  52)
   Natural Rydberg Basis      0.17995 (  0.3461% of  52)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      S    1      [core]3S( 1.69)3p( 2.18)4S( 0.02)3d( 0.10)4p( 0.03)
      F    2      [core]2S( 1.93)2p( 5.52)3d( 0.01)
      F    3      [core]2S( 1.94)2p( 5.59)3d( 0.01)
      F    4      [core]2S( 1.94)2p( 5.59)3d( 0.01)
      F    5      [core]2S( 1.93)2p( 5.52)3d( 0.01)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90    51.32184   0.67816      9   4   0  13     0      4    0.05
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                     17.99983 ( 99.999% of  18)
   Valence Lewis            33.32201 ( 98.006% of  34)
  ==================       ============================
   Total Lewis              51.32184 ( 98.696% of  52)
  -----------------------------------------------------
   Valence non-Lewis         0.57708 (  1.110% of  52)
   Rydberg non-Lewis         0.10109 (  0.194% of  52)
  ==================       ============================
   Total non-Lewis           0.67816 (  1.304% of  52)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.95073) BD ( 1) S   1 - F   2  
                ( 22.18%)   0.4709* S   1 s(  8.53%)p 9.34( 79.64%)d 1.39( 11.83%)
                                            0.0000  0.0000  0.2918 -0.0132 -0.0008
                                            0.0000  0.0006  0.0000  0.0000 -0.6945
                                            0.0656  0.0000 -0.5469  0.1032 -0.0004
                                           -0.0001  0.1165 -0.2932  0.1369
                ( 77.82%)   0.8822* F   2 s( 15.31%)p 5.52( 84.52%)d 0.01(  0.18%)
                                            0.0000  0.3912  0.0033 -0.0001 -0.0009
                                            0.0000  0.7074 -0.0018  0.5871 -0.0029
                                           -0.0001  0.0000  0.0350 -0.0233  0.0033
     2. (1.91604) BD ( 1) S   1 - F   3  
                ( 15.50%)   0.3936* S   1 s(  7.06%)p 8.46( 59.66%)d 4.72( 33.29%)
                                            0.0000  0.0000 -0.1870  0.1886 -0.0035
                                            0.0000 -0.7045  0.0519  0.0000 -0.0005
                                            0.0001  0.0000  0.2670  0.1621 -0.0007
                                            0.0313 -0.0001 -0.5157  0.2568
                ( 84.50%)   0.9193* F   3 s( 14.64%)p 5.82( 85.24%)d 0.01(  0.12%)
                                            0.0000 -0.3824 -0.0110  0.0035  0.9232
                                           -0.0022  0.0005  0.0000 -0.0107 -0.0008
                                            0.0000  0.0000  0.0000 -0.0298  0.0177
     3. (1.91603) BD ( 1) S   1 - F   4  
                ( 15.49%)   0.3936* S   1 s(  7.05%)p 8.46( 59.66%)d 4.72( 33.29%)
                                            0.0000  0.0000  0.1869 -0.1886  0.0035
                                            0.0000 -0.7045  0.0518  0.0000 -0.0006
                                            0.0000  0.0000 -0.2670 -0.1621  0.0007
                                            0.0313  0.0001  0.5157 -0.2568
                ( 84.51%)   0.9193* F   4 s( 14.63%)p 5.83( 85.25%)d 0.01(  0.12%)
                                            0.0000  0.3823  0.0110 -0.0035  0.9232
                                           -0.0022  0.0001  0.0000  0.0107  0.0008
                                            0.0000  0.0000  0.0000  0.0298 -0.0176
     4. (1.95073) BD ( 1) S   1 - F   5  
                ( 22.17%)   0.4709* S   1 s(  8.54%)p 9.32( 79.62%)d 1.39( 11.84%)
                                            0.0000  0.0000 -0.2919  0.0133  0.0008
                                            0.0000  0.0005 -0.0001  0.0000 -0.6941
                                            0.0656  0.0000  0.5472 -0.1033  0.0004
                                           -0.0001  0.1166  0.2932 -0.1371
                ( 77.83%)   0.8822* F   5 s( 15.33%)p 5.51( 84.50%)d 0.01(  0.18%)
                                            0.0000 -0.3915 -0.0033  0.0002 -0.0009
                                            0.0000  0.7069 -0.0018 -0.5875  0.0029
                                            0.0001  0.0000  0.0350  0.0233 -0.0033
     5. (2.00000) CR ( 1) S   1           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     6. (1.99997) CR ( 2) S   1           s(100.00%)
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     7. (1.99998) CR ( 3) S   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     8. (1.99998) CR ( 4) S   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
     9. (1.99998) CR ( 5) S   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    10. (1.99998) CR ( 1) F   2           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0001  0.0000  0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
    11. (1.99998) CR ( 1) F   3           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
    12. (1.99998) CR ( 1) F   4           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
    13. (1.99998) CR ( 1) F   5           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0001  0.0000  0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
    14. (1.99826) LP ( 1) S   1           s( 75.64%)p 0.32( 24.24%)d 0.00(  0.12%)
                                            0.0000  0.0000  0.8693  0.0279 -0.0002
                                            0.0000 -0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.4908  0.0383  0.0000
                                            0.0000  0.0000 -0.0311  0.0155
    15. (1.99766) LP ( 1) F   2           s( 84.36%)p 0.19( 15.63%)d 0.00(  0.00%)
                                            0.0000  0.9185 -0.0016 -0.0004  0.0001
                                            0.0000 -0.2615 -0.0001 -0.2965  0.0007
                                            0.0000  0.0000 -0.0051  0.0013 -0.0019
    16. (1.96836) LP ( 2) F   2           s(  0.00%)p 1.00( 99.90%)d 0.00(  0.10%)
                                            0.0000  0.0002  0.0000  0.0000  0.9995
                                           -0.0008  0.0009  0.0000  0.0003  0.0000
                                            0.0249  0.0203  0.0000 -0.0001  0.0000
    17. (1.93359) LP ( 3) F   2           s(  0.32%)p99.99( 99.57%)d 0.35(  0.11%)
                                           -0.0001  0.0563 -0.0067 -0.0006  0.0004
                                            0.0000 -0.6555 -0.0024  0.7523  0.0016
                                            0.0000  0.0000  0.0068  0.0166  0.0284
    18. (1.99784) LP ( 1) F   3           s( 81.20%)p 0.23( 18.80%)d 0.00(  0.00%)
                                            0.0000  0.9011 -0.0031  0.0010  0.3705
                                           -0.0049  0.0003  0.0000 -0.2251 -0.0002
                                            0.0000  0.0060  0.0000 -0.0026  0.0008
    19. (1.96474) LP ( 2) F   3           s(  4.17%)p22.98( 95.76%)d 0.02(  0.07%)
                                           -0.0001  0.2041 -0.0032  0.0002  0.0957
                                            0.0002  0.0003  0.0000  0.9739  0.0022
                                            0.0000 -0.0267  0.0000 -0.0016  0.0024
    20. (1.93296) LP ( 3) F   3           s(  0.00%)p 1.00( 99.92%)d 0.00(  0.08%)
                                            0.0000  0.0001  0.0000  0.0000  0.0006
                                            0.0000 -0.9996 -0.0006  0.0002  0.0000
                                            0.0284  0.0000 -0.0025  0.0000  0.0000
    21. (1.99784) LP ( 1) F   4           s( 81.20%)p 0.23( 18.79%)d 0.00(  0.00%)
                                            0.0000  0.9011 -0.0031  0.0010 -0.3704
                                            0.0049 -0.0003  0.0000 -0.2252 -0.0002
                                            0.0000 -0.0060  0.0000 -0.0026  0.0008
    22. (1.96475) LP ( 2) F   4           s(  4.17%)p22.96( 95.76%)d 0.02(  0.07%)
                                           -0.0001  0.2042 -0.0032  0.0002 -0.0957
                                           -0.0002 -0.0012  0.0000  0.9739  0.0021
                                            0.0000  0.0267  0.0000 -0.0016  0.0024
    23. (1.93297) LP ( 3) F   4           s(  0.00%)p 1.00( 99.92%)d 0.00(  0.08%)
                                            0.0000  0.0005  0.0000  0.0000 -0.0003
                                            0.0000  0.9996  0.0005  0.0011  0.0000
                                            0.0283  0.0000  0.0025  0.0000  0.0000
    24. (1.99766) LP ( 1) F   5           s( 84.34%)p 0.19( 15.65%)d 0.00(  0.00%)
                                            0.0000  0.9184 -0.0016 -0.0004 -0.0002
                                            0.0000  0.2615  0.0001 -0.2969  0.0007
                                            0.0000  0.0000  0.0051  0.0013 -0.0019
    25. (1.96834) LP ( 2) F   5           s(  0.00%)p 1.00( 99.90%)d 0.00(  0.10%)
                                            0.0000  0.0002  0.0000  0.0000 -0.9995
                                            0.0008 -0.0009  0.0000  0.0004  0.0000
                                            0.0249 -0.0203  0.0000 -0.0001  0.0000
    26. (1.93351) LP ( 3) F   5           s(  0.32%)p99.99( 99.57%)d 0.35(  0.11%)
                                           -0.0001  0.0563 -0.0067 -0.0006 -0.0003
                                            0.0000  0.6560  0.0024  0.7519  0.0016
                                            0.0000  0.0000 -0.0068  0.0166  0.0284
    27. (0.02980) RY*( 1) S   1           s(  0.00%)p 1.00( 52.15%)d 0.92( 47.85%)
                                            0.0000  0.0000  0.0000  0.0003  0.0000
                                            0.0000 -0.0002 -0.0005  0.0000  0.1822
                                            0.6988  0.0000 -0.0001 -0.0004  0.0000
                                           -0.0011  0.6917 -0.0004 -0.0004
    28. (0.01797) RY*( 2) S   1           s( 20.98%)p 0.20(  4.13%)d 3.57( 74.89%)
                                            0.0000  0.0000  0.0359  0.4566  0.0020
                                            0.0000  0.0000  0.0001  0.0000  0.0000
                                            0.0001  0.0000 -0.0710 -0.1904  0.0217
                                           -0.0001  0.0003  0.4309  0.7501
    29. (0.01746) RY*( 3) S   1           s(  0.01%)p 0.00(  0.00%)d 1.00( 99.99%)
                                            0.0000  0.0000  0.0007  0.0092  0.0000
                                            0.0000  0.0001  0.0006  0.0000  0.0000
                                            0.0001  0.0000 -0.0014 -0.0037 -0.9998
                                            0.0012  0.0000  0.0106  0.0161
    30. (0.01544) RY*( 4) S   1           s(  0.00%)p 1.00(  8.28%)d11.07( 91.72%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0632  0.2808  0.0000  0.0001
                                            0.0006  0.0000  0.0000 -0.0001  0.0014
                                            0.9577  0.0012  0.0000  0.0000
    31. (0.00555) RY*( 5) S   1           s(  0.00%)p 1.00( 91.91%)d 0.09(  8.09%)
                                            0.0000  0.0000  0.0001  0.0009  0.0001
                                            0.0000  0.0578  0.9570  0.0000  0.0000
                                            0.0006  0.0000 -0.0001 -0.0010  0.0002
                                           -0.2844 -0.0003 -0.0003 -0.0007
    32. (0.00488) RY*( 6) S   1           s( 34.78%)p 1.26( 43.79%)d 0.62( 21.43%)
                                            0.0000  0.0000  0.0518  0.5862  0.0378
                                            0.0000 -0.0001 -0.0015  0.0000  0.0000
                                           -0.0005  0.0000 -0.0769 -0.6573 -0.0010
                                            0.0004 -0.0005 -0.2462 -0.3920
    33. (0.00139) RY*( 7) S   1           s(  0.00%)p 1.00( 50.57%)d 0.98( 49.43%)
                                            0.0000  0.0000  0.0000  0.0002  0.0001
                                            0.0000  0.0000 -0.0006  0.0000 -0.0510
                                            0.7093  0.0000  0.0000  0.0000  0.0001
                                            0.0006 -0.7031  0.0002  0.0000
    34. (0.00025) RY*( 8) S   1           s( 39.52%)p 1.14( 45.09%)d 0.39( 15.39%)
                                            0.0000  0.0000  0.0110  0.5954  0.2014
                                            0.0000  0.0000 -0.0001  0.0000  0.0000
                                           -0.0001  0.0000 -0.0812  0.6666  0.0002
                                            0.0001  0.0001  0.2171 -0.3268
    35. (0.00001) RY*( 9) S   1           s( 97.90%)p 0.01(  1.25%)d 0.01(  0.85%)
    36. (0.00103) RY*( 1) F   2           s( 93.79%)p 0.03(  2.57%)d 0.04(  3.64%)
                                            0.0000  0.0008  0.9662 -0.0666  0.0000
                                            0.0005 -0.0036  0.0513 -0.0001 -0.1517
                                            0.0001 -0.0001 -0.0615 -0.0151  0.1800
    37. (0.00058) RY*( 2) F   2           s(  0.00%)p 1.00( 85.75%)d 0.17( 14.25%)
                                            0.0000  0.0000  0.0002  0.0035 -0.0111
                                            0.9259  0.0000  0.0015  0.0000  0.0032
                                            0.3368  0.1705  0.0003 -0.0004 -0.0003
    38. (0.00051) RY*( 3) F   2           s( 50.85%)p 0.95( 48.31%)d 0.02(  0.84%)
                                            0.0000  0.0000  0.1553  0.6960  0.0000
                                           -0.0046 -0.0021  0.1890  0.0005  0.6688
                                           -0.0017 -0.0008  0.0798 -0.0189 -0.0405
    39. (0.00021) RY*( 4) F   2           s(  1.75%)p35.44( 61.95%)d20.77( 36.30%)
                                            0.0000 -0.0027 -0.0814  0.1041  0.0000
                                           -0.0003 -0.0163  0.7254  0.0047 -0.3050
                                           -0.0010 -0.0001 -0.0874 -0.5922 -0.0683
    40. (0.00006) RY*( 5) F   2           s(  5.47%)p 0.97(  5.32%)d16.30( 89.21%)
    41. (0.00005) RY*( 6) F   2           s(  0.00%)p 1.00(  0.76%)d99.99( 99.24%)
    42. (0.00003) RY*( 7) F   2           s(  0.00%)p 1.00( 13.59%)d 6.36( 86.41%)
    43. (0.00001) RY*( 8) F   2           s(  1.35%)p 0.92(  1.25%)d71.94( 97.40%)
    44. (0.00002) RY*( 9) F   2           s(  0.84%)p42.63( 35.82%)d75.38( 63.34%)
    45. (0.00000) RY*(10) F   2           s( 45.95%)p 0.98( 45.07%)d 0.20(  8.98%)
    46. (0.00103) RY*( 1) F   3           s( 73.54%)p 0.23( 16.79%)d 0.13(  9.67%)
                                            0.0000 -0.0001  0.8539  0.0793  0.0018
                                           -0.3863  0.0000 -0.0003  0.0083  0.1365
                                           -0.0001  0.2326  0.0001 -0.2015  0.0449
    47. (0.00023) RY*( 2) F   3           s(  0.00%)p 1.00( 78.30%)d 0.28( 21.70%)
                                            0.0000  0.0000  0.0000  0.0004  0.0000
                                           -0.0011 -0.0092  0.8848  0.0000  0.0019
                                           -0.3353 -0.0007 -0.3234  0.0017 -0.0003
    48. (0.00021) RY*( 3) F   3           s(  8.54%)p 6.06( 51.77%)d 4.65( 39.69%)
                                            0.0000 -0.0064 -0.0620  0.2855  0.0131
                                           -0.3512  0.0000 -0.0023 -0.0114  0.6278
                                            0.0014 -0.4063  0.0007  0.4309 -0.2147
    49. (0.00008) RY*( 4) F   3           s( 27.66%)p 1.24( 34.43%)d 1.37( 37.91%)
    50. (0.00006) RY*( 5) F   3           s( 13.20%)p 5.28( 69.67%)d 1.30( 17.13%)
    51. (0.00003) RY*( 6) F   3           s(  1.83%)p 0.93(  1.71%)d52.77( 96.47%)
    52. (0.00002) RY*( 7) F   3           s(  0.00%)p 1.00( 12.71%)d 6.87( 87.29%)
    53. (0.00001) RY*( 8) F   3           s(  0.00%)p 1.00(  9.07%)d10.02( 90.93%)
    54. (0.00000) RY*( 9) F   3           s( 70.25%)p 0.36( 25.17%)d 0.07(  4.58%)
    55. (0.00000) RY*(10) F   3           s(  4.99%)p 0.13(  0.65%)d18.92( 94.36%)
    56. (0.00103) RY*( 1) F   4           s( 73.54%)p 0.23( 16.80%)d 0.13(  9.66%)
                                            0.0000 -0.0001  0.8539  0.0793 -0.0018
                                            0.3864  0.0000  0.0003  0.0083  0.1364
                                           -0.0002 -0.2325 -0.0002 -0.2014  0.0448
    57. (0.00023) RY*( 2) F   4           s(  0.00%)p 1.00( 78.29%)d 0.28( 21.71%)
                                            0.0000  0.0000 -0.0011  0.0025  0.0000
                                            0.0026 -0.0092  0.8847 -0.0001  0.0042
                                            0.3356  0.0030 -0.3233  0.0020 -0.0012
    58. (0.00021) RY*( 3) F   4           s(  8.53%)p 6.07( 51.79%)d 4.65( 39.68%)
                                            0.0000 -0.0064 -0.0621  0.2854 -0.0131
                                            0.3512  0.0000 -0.0060 -0.0114  0.6278
                                           -0.0017  0.4065  0.0026  0.4307 -0.2147
    59. (0.00008) RY*( 4) F   4           s( 27.66%)p 1.24( 34.42%)d 1.37( 37.93%)
    60. (0.00006) RY*( 5) F   4           s( 13.21%)p 5.27( 69.66%)d 1.30( 17.13%)
    61. (0.00003) RY*( 6) F   4           s(  1.83%)p 0.93(  1.71%)d52.80( 96.47%)
    62. (0.00002) RY*( 7) F   4           s(  0.00%)p 1.00( 12.73%)d 6.86( 87.27%)
    63. (0.00001) RY*( 8) F   4           s(  0.00%)p 1.00(  9.06%)d10.03( 90.94%)
    64. (0.00000) RY*( 9) F   4           s( 70.24%)p 0.36( 25.18%)d 0.07(  4.58%)
    65. (0.00000) RY*(10) F   4           s(  4.98%)p 0.13(  0.66%)d18.93( 94.36%)
    66. (0.00103) RY*( 1) F   5           s( 93.80%)p 0.03(  2.56%)d 0.04(  3.64%)
                                            0.0000  0.0008  0.9662 -0.0663  0.0000
                                           -0.0002  0.0036 -0.0517 -0.0001 -0.1515
                                            0.0000  0.0001  0.0617 -0.0151  0.1798
    67. (0.00058) RY*( 2) F   5           s(  0.00%)p 1.00( 85.78%)d 0.17( 14.22%)
                                            0.0000  0.0000  0.0003  0.0022  0.0111
                                           -0.9261  0.0000 -0.0012  0.0000  0.0020
                                            0.3363 -0.1704 -0.0003 -0.0003 -0.0002
    68. (0.00051) RY*( 3) F   5           s( 50.85%)p 0.95( 48.31%)d 0.02(  0.84%)
                                            0.0000  0.0000  0.1550  0.6960  0.0000
                                            0.0029  0.0021 -0.1880  0.0005  0.6692
                                           -0.0011  0.0006 -0.0798 -0.0185 -0.0407
    69. (0.00021) RY*( 4) F   5           s(  1.76%)p35.18( 61.88%)d20.67( 36.36%)
                                            0.0000 -0.0027 -0.0815  0.1046  0.0000
                                            0.0003  0.0163 -0.7254  0.0047 -0.3039
                                           -0.0009  0.0000  0.0868 -0.5928 -0.0678
    70. (0.00006) RY*( 5) F   5           s(  5.47%)p 0.97(  5.33%)d16.30( 89.19%)
    71. (0.00005) RY*( 6) F   5           s(  0.00%)p 1.00(  0.75%)d99.99( 99.25%)
    72. (0.00003) RY*( 7) F   5           s(  0.00%)p 1.00( 13.57%)d 6.37( 86.43%)
    73. (0.00001) RY*( 8) F   5           s(  1.36%)p 0.92(  1.24%)d71.82( 97.40%)
    74. (0.00002) RY*( 9) F   5           s(  0.84%)p42.78( 35.86%)d75.52( 63.30%)
    75. (0.00000) RY*(10) F   5           s( 45.93%)p 0.98( 45.09%)d 0.20(  8.97%)
    76. (0.15547) BD*( 1) S   1 - F   2  
                ( 77.82%)   0.8822* S   1 s(  8.53%)p 9.34( 79.64%)d 1.39( 11.83%)
                                            0.0000  0.0000  0.2918 -0.0132 -0.0008
                                            0.0000  0.0006  0.0000  0.0000 -0.6945
                                            0.0656  0.0000 -0.5469  0.1032 -0.0004
                                           -0.0001  0.1165 -0.2932  0.1369
                ( 22.18%)  -0.4709* F   2 s( 15.31%)p 5.52( 84.52%)d 0.01(  0.18%)
                                            0.0000  0.3912  0.0033 -0.0001 -0.0009
                                            0.0000  0.7074 -0.0018  0.5871 -0.0029
                                           -0.0001  0.0000  0.0350 -0.0233  0.0033
    77. (0.13312) BD*( 1) S   1 - F   3  
                ( 84.50%)   0.9193* S   1 s(  7.06%)p 8.46( 59.66%)d 4.72( 33.29%)
                                            0.0000  0.0000 -0.1870  0.1886 -0.0035
                                            0.0000 -0.7045  0.0519  0.0000 -0.0005
                                            0.0001  0.0000  0.2670  0.1621 -0.0007
                                            0.0313 -0.0001 -0.5157  0.2568
                ( 15.50%)  -0.3936* F   3 s( 14.64%)p 5.82( 85.24%)d 0.01(  0.12%)
                                            0.0000 -0.3824 -0.0110  0.0035  0.9232
                                           -0.0022  0.0005  0.0000 -0.0107 -0.0008
                                            0.0000  0.0000  0.0000 -0.0298  0.0177
    78. (0.13314) BD*( 1) S   1 - F   4  
                ( 84.51%)   0.9193* S   1 s(  7.05%)p 8.46( 59.66%)d 4.72( 33.29%)
                                            0.0000  0.0000  0.1869 -0.1886  0.0035
                                            0.0000 -0.7045  0.0518  0.0000 -0.0006
                                            0.0000  0.0000 -0.2670 -0.1621  0.0007
                                            0.0313  0.0001  0.5157 -0.2568
                ( 15.49%)  -0.3936* F   4 s( 14.63%)p 5.83( 85.25%)d 0.01(  0.12%)
                                            0.0000  0.3823  0.0110 -0.0035  0.9232
                                           -0.0022  0.0001  0.0000  0.0107  0.0008
                                            0.0000  0.0000  0.0000  0.0298 -0.0176
    79. (0.15534) BD*( 1) S   1 - F   5  
                ( 77.83%)   0.8822* S   1 s(  8.54%)p 9.32( 79.62%)d 1.39( 11.84%)
                                            0.0000  0.0000 -0.2919  0.0133  0.0008
                                            0.0000  0.0005 -0.0001  0.0000 -0.6941
                                            0.0656  0.0000  0.5472 -0.1033  0.0004
                                           -0.0001  0.1166  0.2932 -0.1371
                ( 22.17%)  -0.4709* F   5 s( 15.33%)p 5.51( 84.50%)d 0.01(  0.18%)
                                            0.0000 -0.3915 -0.0033  0.0002 -0.0009
                                            0.0000  0.7069 -0.0018 -0.5875  0.0029
                                            0.0001  0.0000  0.0350  0.0233 -0.0033


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) S   1 - F   2   129.0  270.1   125.2  270.0   3.8      --     --    --
     2. BD (   1) S   1 - F   3    94.2    0.0    56.7  180.0 150.9     89.3  180.0   3.5
     3. BD (   1) S   1 - F   4    94.2  180.0    56.7    0.1 150.9     89.3    0.0   3.5
     4. BD (   1) S   1 - F   5   129.1   90.1   125.2   90.0   3.8      --     --    --
    16. LP (   2) F   2             --     --     90.0    0.1   --       --     --    --
    17. LP (   3) F   2             --     --     41.1  270.0   --       --     --    --
    19. LP (   2) F   3             --     --      5.6    0.2   --       --     --    --
    20. LP (   3) F   3             --     --     90.0  270.0   --       --     --    --
    22. LP (   2) F   4             --     --      5.6  180.7   --       --     --    --
    23. LP (   3) F   4             --     --     89.9   90.0   --       --     --    --
    25. LP (   2) F   5             --     --     90.0  180.0   --       --     --    --
    26. LP (   3) F   5             --     --     41.1   90.0   --       --     --    --
    76. BD*(   1) S   1 - F   2   129.0  270.1   125.2  270.0   3.8      --     --    --
    77. BD*(   1) S   1 - F   3    94.2    0.0    56.7  180.0 150.9     89.3  180.0   3.5
    78. BD*(   1) S   1 - F   4    94.2  180.0    56.7    0.1 150.9     89.3    0.0   3.5
    79. BD*(   1) S   1 - F   5   129.1   90.1   125.2   90.0   3.8      --     --    --


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) S   1 - F   2        / 34. RY*(   8) S   1                    0.70    1.41    0.028
   1. BD (   1) S   1 - F   2        / 77. BD*(   1) S   1 - F   3           24.78    1.12    0.152
   1. BD (   1) S   1 - F   2        / 78. BD*(   1) S   1 - F   4           24.79    1.12    0.152
   2. BD (   1) S   1 - F   3        / 34. RY*(   8) S   1                    0.81    1.25    0.029
   2. BD (   1) S   1 - F   3        / 36. RY*(   1) F   2                    0.78    2.52    0.041
   2. BD (   1) S   1 - F   3        / 66. RY*(   1) F   5                    0.78    2.52    0.041
   2. BD (   1) S   1 - F   3        / 76. BD*(   1) S   1 - F   2           18.23    0.77    0.108
   2. BD (   1) S   1 - F   3        / 77. BD*(   1) S   1 - F   3            2.53    0.96    0.045
   2. BD (   1) S   1 - F   3        / 78. BD*(   1) S   1 - F   4           48.26    0.96    0.194
   2. BD (   1) S   1 - F   3        / 79. BD*(   1) S   1 - F   5           18.24    0.77    0.108
   3. BD (   1) S   1 - F   4        / 34. RY*(   8) S   1                    0.81    1.25    0.029
   3. BD (   1) S   1 - F   4        / 36. RY*(   1) F   2                    0.78    2.52    0.040
   3. BD (   1) S   1 - F   4        / 66. RY*(   1) F   5                    0.78    2.52    0.041
   3. BD (   1) S   1 - F   4        / 76. BD*(   1) S   1 - F   2           18.23    0.77    0.108
   3. BD (   1) S   1 - F   4        / 77. BD*(   1) S   1 - F   3           48.25    0.96    0.194
   3. BD (   1) S   1 - F   4        / 78. BD*(   1) S   1 - F   4            2.53    0.96    0.045
   3. BD (   1) S   1 - F   4        / 79. BD*(   1) S   1 - F   5           18.25    0.77    0.108
   4. BD (   1) S   1 - F   5        / 34. RY*(   8) S   1                    0.70    1.41    0.028
   4. BD (   1) S   1 - F   5        / 77. BD*(   1) S   1 - F   3           24.79    1.13    0.152
   4. BD (   1) S   1 - F   5        / 78. BD*(   1) S   1 - F   4           24.79    1.13    0.152
  10. CR (   1) F   2                / 77. BD*(   1) S   1 - F   3            0.52   24.85    0.105
  10. CR (   1) F   2                / 78. BD*(   1) S   1 - F   4            0.52   24.85    0.105
  11. CR (   1) F   3                / 78. BD*(   1) S   1 - F   4            1.90   24.80    0.201
  12. CR (   1) F   4                / 77. BD*(   1) S   1 - F   3            1.90   24.80    0.200
  13. CR (   1) F   5                / 77. BD*(   1) S   1 - F   3            0.52   24.85    0.105
  13. CR (   1) F   5                / 78. BD*(   1) S   1 - F   4            0.52   24.85    0.105
  14. LP (   1) S   1                / 46. RY*(   1) F   3                    0.60    2.55    0.035
  14. LP (   1) S   1                / 56. RY*(   1) F   4                    0.60    2.55    0.035
  14. LP (   1) S   1                / 76. BD*(   1) S   1 - F   2            0.91    0.76    0.024
  14. LP (   1) S   1                / 79. BD*(   1) S   1 - F   5            0.91    0.76    0.024
  15. LP (   1) F   2                / 32. RY*(   6) S   1                    1.10    1.70    0.039
  15. LP (   1) F   2                / 33. RY*(   7) S   1                    0.53    1.86    0.028
  15. LP (   1) F   2                / 77. BD*(   1) S   1 - F   3            1.26    1.45    0.040
  15. LP (   1) F   2                / 78. BD*(   1) S   1 - F   4            1.26    1.45    0.039
  16. LP (   2) F   2                / 29. RY*(   3) S   1                    2.48    1.12    0.047
  16. LP (   2) F   2                / 30. RY*(   4) S   1                    1.01    1.07    0.030
  16. LP (   2) F   2                / 31. RY*(   5) S   1                    0.56    0.91    0.020
  16. LP (   2) F   2                / 77. BD*(   1) S   1 - F   3            3.82    0.74    0.049
  16. LP (   2) F   2                / 78. BD*(   1) S   1 - F   4            3.82    0.74    0.049
  17. LP (   3) F   2                / 27. RY*(   1) S   1                    0.84    0.92    0.025
  17. LP (   3) F   2                / 28. RY*(   2) S   1                    4.07    1.05    0.059
  17. LP (   3) F   2                / 32. RY*(   6) S   1                    0.65    0.99    0.023
  17. LP (   3) F   2                / 79. BD*(   1) S   1 - F   5           10.53    0.56    0.070
  18. LP (   1) F   3                / 31. RY*(   5) S   1                    1.54    1.54    0.043
  18. LP (   1) F   3                / 76. BD*(   1) S   1 - F   2            0.73    1.18    0.027
  18. LP (   1) F   3                / 78. BD*(   1) S   1 - F   4            5.40    1.36    0.079
  18. LP (   1) F   3                / 79. BD*(   1) S   1 - F   5            0.73    1.18    0.027
  19. LP (   2) F   3                / 30. RY*(   4) S   1                    3.84    1.05    0.057
  19. LP (   2) F   3                / 76. BD*(   1) S   1 - F   2            1.46    0.53    0.026
  19. LP (   2) F   3                / 78. BD*(   1) S   1 - F   4            2.99    0.71    0.042
  19. LP (   2) F   3                / 79. BD*(   1) S   1 - F   5            1.46    0.53    0.026
  20. LP (   3) F   3                / 29. RY*(   3) S   1                    3.46    1.06    0.055
  20. LP (   3) F   3                / 76. BD*(   1) S   1 - F   2            4.25    0.49    0.042
  20. LP (   3) F   3                / 79. BD*(   1) S   1 - F   5            4.25    0.49    0.042
  21. LP (   1) F   4                / 31. RY*(   5) S   1                    1.53    1.54    0.043
  21. LP (   1) F   4                / 76. BD*(   1) S   1 - F   2            0.73    1.18    0.027
  21. LP (   1) F   4                / 77. BD*(   1) S   1 - F   3            5.40    1.36    0.079
  21. LP (   1) F   4                / 79. BD*(   1) S   1 - F   5            0.73    1.18    0.027
  22. LP (   2) F   4                / 30. RY*(   4) S   1                    3.84    1.05    0.057
  22. LP (   2) F   4                / 76. BD*(   1) S   1 - F   2            1.45    0.53    0.026
  22. LP (   2) F   4                / 77. BD*(   1) S   1 - F   3            2.99    0.71    0.042
  22. LP (   2) F   4                / 79. BD*(   1) S   1 - F   5            1.46    0.53    0.026
  23. LP (   3) F   4                / 29. RY*(   3) S   1                    3.46    1.06    0.055
  23. LP (   3) F   4                / 76. BD*(   1) S   1 - F   2            4.25    0.49    0.042
  23. LP (   3) F   4                / 79. BD*(   1) S   1 - F   5            4.24    0.49    0.042
  24. LP (   1) F   5                / 32. RY*(   6) S   1                    1.10    1.70    0.039
  24. LP (   1) F   5                / 33. RY*(   7) S   1                    0.53    1.86    0.028
  24. LP (   1) F   5                / 77. BD*(   1) S   1 - F   3            1.26    1.45    0.040
  24. LP (   1) F   5                / 78. BD*(   1) S   1 - F   4            1.26    1.45    0.040
  25. LP (   2) F   5                / 29. RY*(   3) S   1                    2.49    1.12    0.047
  25. LP (   2) F   5                / 30. RY*(   4) S   1                    1.01    1.07    0.029
  25. LP (   2) F   5                / 31. RY*(   5) S   1                    0.56    0.91    0.020
  25. LP (   2) F   5                / 77. BD*(   1) S   1 - F   3            3.82    0.74    0.049
  25. LP (   2) F   5                / 78. BD*(   1) S   1 - F   4            3.82    0.74    0.049
  26. LP (   3) F   5                / 27. RY*(   1) S   1                    0.84    0.92    0.025
  26. LP (   3) F   5                / 28. RY*(   2) S   1                    4.08    1.05    0.059
  26. LP (   3) F   5                / 32. RY*(   6) S   1                    0.65    0.99    0.023
  26. LP (   3) F   5                / 76. BD*(   1) S   1 - F   2           10.55    0.56    0.070
  76. BD*(   1) S   1 - F   2        / 27. RY*(   1) S   1                    8.76    0.36    0.165
  76. BD*(   1) S   1 - F   2        / 28. RY*(   2) S   1                    0.76    0.50    0.059
  76. BD*(   1) S   1 - F   2        / 33. RY*(   7) S   1                    1.25    0.59    0.087
  76. BD*(   1) S   1 - F   2        / 34. RY*(   8) S   1                    0.79    0.47    0.062
  76. BD*(   1) S   1 - F   2        / 77. BD*(   1) S   1 - F   3           23.17    0.19    0.155
  76. BD*(   1) S   1 - F   2        / 78. BD*(   1) S   1 - F   4           23.21    0.19    0.155
  77. BD*(   1) S   1 - F   3        / 32. RY*(   6) S   1                    0.73    0.24    0.045
  77. BD*(   1) S   1 - F   3        / 34. RY*(   8) S   1                    5.33    0.29    0.135
  78. BD*(   1) S   1 - F   4        / 32. RY*(   6) S   1                    0.73    0.24    0.045
  78. BD*(   1) S   1 - F   4        / 34. RY*(   8) S   1                    5.32    0.29    0.135
  79. BD*(   1) S   1 - F   5        / 27. RY*(   1) S   1                    8.78    0.36    0.166
  79. BD*(   1) S   1 - F   5        / 28. RY*(   2) S   1                    0.76    0.50    0.059
  79. BD*(   1) S   1 - F   5        / 33. RY*(   7) S   1                    1.25    0.59    0.087
  79. BD*(   1) S   1 - F   5        / 34. RY*(   8) S   1                    0.79    0.47    0.062
  79. BD*(   1) S   1 - F   5        / 77. BD*(   1) S   1 - F   3           23.24    0.19    0.155
  79. BD*(   1) S   1 - F   5        / 78. BD*(   1) S   1 - F   4           23.24    0.19    0.155


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (F4S)
     1. BD (   1) S   1 - F   2          1.95073    -0.85822  78(g),77(g),34(g)
     2. BD (   1) S   1 - F   3          1.91604    -0.69232  78(g),79(g),76(g),77(g)
                                                    34(g),66(v),36(v)
     3. BD (   1) S   1 - F   4          1.91603    -0.69205  77(g),79(g),76(g),78(g)
                                                    34(g),66(v),36(v)
     4. BD (   1) S   1 - F   5          1.95073    -0.85876  77(g),78(g),34(g)
     5. CR (   1) S   1                  2.00000   -86.79772   
     6. CR (   2) S   1                  1.99997   -10.53605   
     7. CR (   3) S   1                  1.99998    -6.17337   
     8. CR (   4) S   1                  1.99998    -6.17493   
     9. CR (   5) S   1                  1.99998    -6.16899   
    10. CR (   1) F   2                  1.99998   -24.58830  77(v),78(v)
    11. CR (   1) F   3                  1.99998   -24.53145  78(v)
    12. CR (   1) F   4                  1.99998   -24.53141  77(v)
    13. CR (   1) F   5                  1.99998   -24.58830  78(v),77(v)
    14. LP (   1) S   1                  1.99826    -0.67772  79(g),76(g),46(v),56(v)
    15. LP (   1) F   2                  1.99766    -1.18750  77(v),78(v),32(v),33(v)
    16. LP (   2) F   2                  1.96836    -0.47363  77(v),78(v),29(v),30(v)
                                                    31(v)
    17. LP (   3) F   2                  1.93359    -0.47830  79(v),28(v),27(v),32(v)
    18. LP (   1) F   3                  1.99784    -1.09732  78(v),31(v),76(v),79(v)
    19. LP (   2) F   3                  1.96474    -0.44827  30(v),78(v),79(v),76(v)
    20. LP (   3) F   3                  1.93296    -0.41259  76(v),79(v),29(v)
    21. LP (   1) F   4                  1.99784    -1.09729  77(v),31(v),79(v),76(v)
    22. LP (   2) F   4                  1.96475    -0.44821  30(v),77(v),79(v),76(v)
    23. LP (   3) F   4                  1.93297    -0.41251  76(v),79(v),29(v)
    24. LP (   1) F   5                  1.99766    -1.18745  78(v),77(v),32(v),33(v)
    25. LP (   2) F   5                  1.96834    -0.47376  78(v),77(v),29(v),30(v)
                                                    31(v)
    26. LP (   3) F   5                  1.93351    -0.47844  76(v),28(v),27(v),32(v)
    27. RY*(   1) S   1                  0.02980     0.44277   
    28. RY*(   2) S   1                  0.01797     0.57551   
    29. RY*(   3) S   1                  0.01746     0.64394   
    30. RY*(   4) S   1                  0.01544     0.59781   
    31. RY*(   5) S   1                  0.00555     0.43977   
    32. RY*(   6) S   1                  0.00488     0.50823   
    33. RY*(   7) S   1                  0.00139     0.67421   
    34. RY*(   8) S   1                  0.00025     0.55299   
    35. RY*(   9) S   1                  0.00001     3.75656   
    36. RY*(   1) F   2                  0.00103     1.83042   
    37. RY*(   2) F   2                  0.00058     1.44023   
    38. RY*(   3) F   2                  0.00051     2.03764   
    39. RY*(   4) F   2                  0.00021     1.81597   
    40. RY*(   5) F   2                  0.00006     2.05562   
    41. RY*(   6) F   2                  0.00005     1.78032   
    42. RY*(   7) F   2                  0.00003     1.71634   
    43. RY*(   8) F   2                  0.00001     2.10538   
    44. RY*(   9) F   2                  0.00002     1.64430   
    45. RY*(  10) F   2                  0.00000     2.92733   
    46. RY*(   1) F   3                  0.00103     1.87204   
    47. RY*(   2) F   3                  0.00023     1.45804   
    48. RY*(   3) F   3                  0.00021     1.90556   
    49. RY*(   4) F   3                  0.00008     1.53771   
    50. RY*(   5) F   3                  0.00006     1.72664   
    51. RY*(   6) F   3                  0.00003     1.81373   
    52. RY*(   7) F   3                  0.00002     1.76730   
    53. RY*(   8) F   3                  0.00001     1.80172   
    54. RY*(   9) F   3                  0.00000     3.82558   
    55. RY*(  10) F   3                  0.00000     1.93175   
    56. RY*(   1) F   4                  0.00103     1.87212   
    57. RY*(   2) F   4                  0.00023     1.45813   
    58. RY*(   3) F   4                  0.00021     1.90516   
    59. RY*(   4) F   4                  0.00008     1.53791   
    60. RY*(   5) F   4                  0.00006     1.72680   
    61. RY*(   6) F   4                  0.00003     1.81377   
    62. RY*(   7) F   4                  0.00002     1.76719   
    63. RY*(   8) F   4                  0.00001     1.80183   
    64. RY*(   9) F   4                  0.00000     3.82518   
    65. RY*(  10) F   4                  0.00000     1.93167   
    66. RY*(   1) F   5                  0.00103     1.83072   
    67. RY*(   2) F   5                  0.00058     1.44013   
    68. RY*(   3) F   5                  0.00051     2.03743   
    69. RY*(   4) F   5                  0.00021     1.81673   
    70. RY*(   5) F   5                  0.00006     2.05590   
    71. RY*(   6) F   5                  0.00005     1.78027   
    72. RY*(   7) F   5                  0.00003     1.71656   
    73. RY*(   8) F   5                  0.00001     2.10585   
    74. RY*(   9) F   5                  0.00002     1.64384   
    75. RY*(  10) F   5                  0.00000     2.92723   
    76. BD*(   1) S   1 - F   2          0.15547     0.07973  79(g),78(g),77(g),27(g)
                                                    33(g),34(g),28(g)
    77. BD*(   1) S   1 - F   3          0.13312     0.26668  78(g),79(g),76(g),34(g)
                                                    32(g)
    78. BD*(   1) S   1 - F   4          0.13314     0.26657  77(g),79(g),76(g),34(g)
                                                    32(g)
    79. BD*(   1) S   1 - F   5          0.15534     0.08011  76(g),77(g),78(g),27(g)
                                                    33(g),34(g),28(g)
       -------------------------------
              Total Lewis   51.32184  ( 98.6958%)
        Valence non-Lewis    0.57708  (  1.1098%)
        Rydberg non-Lewis    0.10109  (  0.1944%)
       -------------------------------
            Total unit  1   52.00000  (100.0000%)
           Charge unit  1    0.00000
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -4.4554   -0.0020   -0.0015    0.0024    5.4948   10.9204
 Low frequencies ---  189.2923  330.2361  435.0957
 Diagonal vibrational polarizability:
       21.2219586       7.9985087       6.5179586
 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 --    189.2920               330.2361               435.0957
 Red. masses --     19.0020                20.7758                18.9984
 Frc consts  --      0.4012                 1.3349                 2.1190
 IR Inten    --      0.4974                 9.8714                 0.0002
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  16     0.00   0.00   0.02     0.00   0.37   0.00     0.00   0.00   0.00
     2   9     0.00  -0.36   0.42     0.00   0.27   0.16     0.57   0.00   0.00
     3   9    -0.05   0.00  -0.44     0.00  -0.58   0.00     0.00  -0.42   0.00
     4   9     0.05   0.00  -0.44     0.00  -0.58   0.00     0.00   0.42   0.00
     5   9     0.00   0.36   0.42     0.00   0.27  -0.16    -0.57   0.00   0.00
                      4                      5                      6
                      A                      A                      A
 Frequencies --    487.8312               495.8632               584.5104
 Red. masses --     21.1886                19.4901                19.0630
 Frc consts  --      2.9709                 2.8235                 3.8373
 IR Inten    --     20.4602                 2.0768                 2.7623
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  16     0.00   0.00   0.41    -0.19   0.00   0.00     0.00   0.00  -0.07
     2   9     0.00   0.51   0.03     0.52   0.00   0.00     0.00   0.13   0.12
     3   9    -0.10   0.00  -0.37    -0.36   0.00  -0.29     0.68   0.00  -0.06
     4   9     0.11   0.00  -0.37    -0.36   0.00   0.29    -0.68   0.00  -0.06
     5   9     0.00  -0.51   0.03     0.52   0.00   0.00     0.00  -0.13   0.12
                      7                      8                      9
                      A                      A                      A
 Frequencies --    807.6951               850.9385               866.5261
 Red. masses --     25.1419                23.0158                23.1311
 Frc consts  --      9.6637                 9.8191                10.2332
 IR Inten    --    508.9444               149.6318               100.8531
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  16     0.69   0.00   0.00     0.00   0.56   0.02     0.00  -0.02   0.56
     2   9    -0.08   0.00   0.00     0.00  -0.47  -0.38     0.00  -0.36  -0.39
     3   9    -0.50   0.00   0.08     0.01  -0.01   0.00     0.19   0.00  -0.08
     4   9    -0.50   0.00  -0.08    -0.01  -0.01   0.00    -0.19   0.00  -0.08
     5   9    -0.08   0.00   0.00     0.00  -0.44   0.36     0.00   0.39  -0.41

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number 16 and mass  31.97207
 Atom     2 has atomic number  9 and mass  18.99840
 Atom     3 has atomic number  9 and mass  18.99840
 Atom     4 has atomic number  9 and mass  18.99840
 Atom     5 has atomic number  9 and mass  18.99840
 Molecular mass:   107.96568 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   286.26581 455.60685 585.52705
           X            1.00000   0.00000   0.00000
           Y            0.00000   1.00000   0.00000
           Z            0.00000   0.00000   1.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.30256     0.19011     0.14792
 Rotational constants (GHZ):           6.30442     3.96118     3.08225
 Zero-point vibrational energy      30193.7 (Joules/Mol)
                                    7.21646 (Kcal/Mol)
 Warning -- explicit consideration of   6 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    272.35   475.14   626.00   701.88   713.44
          (Kelvin)            840.98  1162.09  1224.31  1246.74
 
 Zero-point correction=                           0.011500 (Hartree/Particle)
 Thermal correction to Energy=                    0.016402
 Thermal correction to Enthalpy=                  0.017347
 Thermal correction to Gibbs Free Energy=        -0.017094
 Sum of electronic and zero-point Energies=           -797.448024
 Sum of electronic and thermal Energies=              -797.443122
 Sum of electronic and thermal Enthalpies=            -797.442178
 Sum of electronic and thermal Free Energies=         -797.476618
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   10.293             16.182             72.485
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             39.947
 Rotational               0.889              2.981             25.838
 Vibrational              8.515             10.220              6.701
 Vibration     1          0.633              1.855              2.235
 Vibration     2          0.713              1.615              1.259
 Vibration     3          0.796              1.394              0.842
 Vibration     4          0.844              1.277              0.689
 Vibration     5          0.851              1.259              0.669
 Vibration     6          0.941              1.065              0.477
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.728581D+08          7.862478         18.104024
 Total V=0       0.141963D+14         13.152175         30.284001
 Vib (Bot)       0.167030D-04         -4.777206        -10.999923
 Vib (Bot)    1  0.105758D+01          0.024314          0.055985
 Vib (Bot)    2  0.565714D+00         -0.247403         -0.569667
 Vib (Bot)    3  0.398864D+00         -0.399175         -0.919135
 Vib (Bot)    4  0.340527D+00         -0.467849         -1.077262
 Vib (Bot)    5  0.332663D+00         -0.477995         -1.100624
 Vib (Bot)    6  0.259522D+00         -0.585826         -1.348914
 Vib (V=0)       0.325455D+01          0.512491          1.180054
 Vib (V=0)    1  0.166982D+01          0.222670          0.512716
 Vib (V=0)    2  0.125500D+01          0.098645          0.227139
 Vib (V=0)    3  0.113960D+01          0.056754          0.130680
 Vib (V=0)    4  0.110494D+01          0.043341          0.099795
 Vib (V=0)    5  0.110055D+01          0.041611          0.095814
 Vib (V=0)    6  0.106334D+01          0.026672          0.061415
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.440944D+08          7.644384         17.601844
 Rotational      0.989236D+05          4.995300         11.502103
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000166889   -0.000242532    0.000045515
      2        9           0.000225927    0.000145988   -0.000202444
      3        9           0.000054816    0.000015809    0.000076533
      4        9          -0.000092890   -0.000006985    0.000019115
      5        9          -0.000020964    0.000087720    0.000061281
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000242532 RMS     0.000124400
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000321193 RMS     0.000114520
 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        R3        R4        A1
           R1           0.31988
           R2           0.02113   0.24076
           R3           0.02105   0.02150   0.24051
           R4           0.01017   0.02110   0.02116   0.32066
           A1           0.00429   0.00812  -0.01069   0.00403   0.05924
           A2           0.00424  -0.01080   0.00809   0.00385  -0.04815
           A3           0.00398  -0.00210  -0.00205   0.00825   0.02026
           A4           0.01299  -0.00424  -0.00430   0.01355   0.01843
           A5           0.00413   0.01943  -0.02253   0.00494  -0.01966
           A6           0.00413  -0.02232   0.01949   0.00517   0.03408
           D1          -0.00306  -0.00043  -0.00038   0.00566   0.00136
           D2          -0.00504  -0.01260   0.01564  -0.00470  -0.05525
           D3           0.00499  -0.01571   0.01258   0.00456  -0.04320
           D4           0.01003  -0.00312  -0.00307   0.00925   0.01204
                          A2        A3        A4        A5        A6
           A2           0.05962
           A3           0.02030   0.22236
           A4           0.01788   0.06534   0.05863
           A5           0.03362   0.03361   0.02230   0.21109
           A6          -0.02026   0.03360   0.02265  -0.19315   0.21169
           D1           0.00135   0.00511   0.00530   0.00225   0.00230
           D2           0.04329  -0.01487  -0.01979  -0.02308   0.00843
           D3           0.05549   0.01478   0.01928  -0.00892   0.02257
           D4           0.01220   0.02965   0.03907   0.01416   0.01415
                          D1        D2        D3        D4
           D1           0.00548
           D2          -0.00157   0.06062
           D3           0.00157   0.04700   0.06076
           D4           0.00314  -0.01362   0.01376   0.02738
 ITU=  0
     Eigenvalues ---    0.00500   0.07146   0.17227   0.23698   0.24396
     Eigenvalues ---    0.28069   0.31045   0.35513   0.42272
 Angle between quadratic step and forces=  43.13 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00050665 RMS(Int)=  0.00000049
 Iteration  2 RMS(Cart)=  0.00000017 RMS(Int)=  0.00000008
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.01355  -0.00032   0.00000  -0.00100  -0.00100   3.01255
    R2        3.16021   0.00008   0.00000   0.00045   0.00045   3.16065
    R3        3.16060   0.00000   0.00000   0.00005   0.00005   3.16065
    R4        3.01276  -0.00006   0.00000  -0.00021  -0.00021   3.01255
    A1        1.52384   0.00008   0.00000   0.00022   0.00022   1.52406
    A2        1.52454  -0.00009   0.00000  -0.00048  -0.00048   1.52406
    A3        1.77871   0.00007   0.00000   0.00042   0.00042   1.77913
    A4        2.99326  -0.00001   0.00000  -0.00017  -0.00017   2.99309
    A5        1.52437  -0.00014   0.00000  -0.00031  -0.00031   1.52406
    A6        1.52366   0.00014   0.00000   0.00040   0.00040   1.52406
    D1       -0.89219   0.00001   0.00000   0.00128   0.00128  -0.89091
    D2       -1.51294  -0.00005   0.00000  -0.00014  -0.00014  -1.51307
    D3        1.51351  -0.00007   0.00000  -0.00043  -0.00043   1.51307
    D4        3.02644  -0.00002   0.00000  -0.00030  -0.00030   3.02615
         Item               Value     Threshold  Converged?
 Maximum Force            0.000321     0.000450     YES
 RMS     Force            0.000115     0.000300     YES
 Maximum Displacement     0.001071     0.001800     YES
 RMS     Displacement     0.000507     0.001200     YES
 Predicted change in Energy=-3.096919D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5947         -DE/DX =   -0.0003              !
 ! R2    R(1,3)                  1.6723         -DE/DX =    0.0001              !
 ! R3    R(1,4)                  1.6725         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.5943         -DE/DX =   -0.0001              !
 ! A1    A(2,1,3)               87.3096         -DE/DX =    0.0001              !
 ! A2    A(2,1,4)               87.3498         -DE/DX =   -0.0001              !
 ! A3    A(2,1,5)              101.9124         -DE/DX =    0.0001              !
 ! A4    A(3,1,4)              171.5011         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)               87.3399         -DE/DX =   -0.0001              !
 ! A6    A(4,1,5)               87.2995         -DE/DX =    0.0001              !
 ! D1    D(2,1,4,3)            -51.1187         -DE/DX =    0.0                 !
 ! D2    D(2,1,5,3)            -86.685          -DE/DX =   -0.0001              !
 ! D3    D(2,1,5,4)             86.7176         -DE/DX =   -0.0001              !
 ! D4    D(3,1,5,4)            173.4025         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1|1| IMPERIAL COLLEGE-SKCH-135-030|Freq|RB3LYP|6-31G(d,p)|F4S1|SJL1218
 |14-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP
 /6-31G(d,p) Freq||sf4 optimisation||0,1|S,-0.5057300875,0.6909515308,-
 0.2830874894|F,-1.7493345085,-0.1524156011,0.2510096332|F,-0.289740294
 2,1.219456019,1.2887432177|F,-0.7252956701,-0.0657912559,-1.7583649358
 |F,0.7057786603,-0.3146825028,-0.0327130358||Version=EM64W-G09RevD.01|
 State=1-A|HF=-797.4595244|RMSD=1.421e-009|RMSF=1.244e-004|ZeroPoint=0.
 0115002|Thermal=0.0164024|Dipole=0.0060162,0.3214187,-0.1358717|Dipole
 Deriv=1.7692649,0.0744338,0.180596,0.0742567,1.8886779,0.5650374,0.180
 6485,0.5651886,2.9896878,-0.627322,-0.1984127,0.1252196,-0.3978721,-0.
 4142666,0.089423,0.2095654,0.060994,-0.3929106,-0.2675903,-0.0506336,-
 0.1206657,-0.0243861,-0.3972638,-0.1274921,-0.1358509,-0.3555131,-1.22
 44978,-0.2686683,-0.056706,-0.1259764,-0.0830381,-0.5797339,-0.532908,
 -0.1111572,-0.3050657,-1.0410457,-0.6056843,0.2313185,-0.0591735,0.431
 0396,-0.4974136,0.0059396,-0.1432059,0.0343961,-0.3312338|Polar=22.116
 4737,0.2155432,18.8199307,0.6955811,3.6929955,25.9902362|PG=C01 [X(F4S
 1)]|NImag=0||0.40620383,0.00512222,0.47908445,0.01027037,0.00546926,0.
 49007932,-0.17324974,-0.09266005,0.05502649,0.20773787,-0.12379279,-0.
 13697236,0.04935422,0.12462292,0.11534814,0.06819712,0.04493092,-0.090
 69030,-0.06895330,-0.02730277,0.11415453,-0.03336488,-0.00224846,-0.01
 987512,-0.01562471,-0.01853495,-0.02839038,0.05152132,-0.00189638,-0.0
 5228823,-0.00430396,-0.02331596,-0.01046880,-0.02588097,0.00870154,0.0
 6979689,-0.02009552,-0.00736138,-0.20090908,-0.00936662,-0.01282011,0.
 00485091,0.02330232,0.06280288,0.21421552,-0.03377189,-0.01436092,-0.0
 1638333,-0.00252674,0.00965560,0.02946784,-0.00042575,0.00071243,-0.00
 326059,0.05158733,-0.01474089,-0.12246563,-0.07560582,-0.00379905,0.01
 649060,0.01199290,-0.00230010,0.00821401,-0.02469163,0.01060732,0.0810
 4974,-0.01621508,-0.07256592,-0.13011792,0.01817472,-0.00364954,-0.035
 03432,-0.00154367,0.00147270,-0.01434399,0.02277632,0.07369488,0.20265
 227,-0.16581732,0.10414720,-0.02903841,-0.01633668,0.00804922,-0.00032
 127,-0.00210598,0.01579837,0.00942040,-0.01486296,0.01023273,-0.023192
 30,0.19912295,0.13530784,-0.16735822,0.02508630,-0.00484787,0.01560242
 ,-0.00374008,0.01438197,-0.01525387,-0.01792975,-0.00661442,0.01671129
 ,0.00104788,-0.13822752,0.15029838,-0.04215689,0.02952713,-0.06836202,
 0.00511870,-0.00558179,0.00671919,0.02650684,-0.03409065,-0.00381336,-
 0.03260023,0.01460966,-0.02315604,0.04313158,-0.00446435,0.08861223||0
 .00016689,0.00024253,-0.00004552,-0.00022593,-0.00014599,0.00020244,-0
 .00005482,-0.00001581,-0.00007653,0.00009289,0.00000699,-0.00001911,0.
 00002096,-0.00008772,-0.00006128|||@


 NOT WHAT WE DID SHALL BE THE TEST
 WHEN ACT AND WILL ARE DONE,
 BUT WHAT OUR LORD INFERS WE WOULD-
 HAD WE DIVINER BEEN.
           EMILY DICKINSON  POEMS NO. CLXXV
 Job cpu time:       0 days  0 hours  0 minutes 44.0 seconds.
 File lengths (MBytes):  RWF=      9 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 14 11:22:31 2019.