[molpro-user] Molpro-user Digest, Vol 18, Issue 25

Yang, Shengfu F. (Dr.) sfy1 at leicester.ac.uk
Thu Jan 28 17:21:34 GMT 2010


This seems to be that the default maximal iteration has been reached for RHF. A simple solution is to change {rhf;occ,15,24;wf,78,0,0} to {rhf, maxit=200;occ,15,24;wf,78,0,0}. The maximal iteration that can be set is probably 300.

Give a try! Hope this helps.

Dr. Shengfu YANG
-------------------------
Department of Chemistry
University of Leicester
Leicester LE1 7RH
UK
Tel: +44-116 252 2127
Fax: +44-116 252 3789
-------------------------
________________________________________
From: molpro-user-bounces at molpro.net [molpro-user-bounces at molpro.net] On Behalf Of molpro-user-request at molpro.net [molpro-user-request at molpro.net]
Sent: 28 January 2010 14:51
To: molpro-user at molpro.net
Subject: Molpro-user Digest, Vol 18, Issue 25

Send Molpro-user mailing list submissions to
        molpro-user at molpro.net

To subscribe or unsubscribe via the World Wide Web, visit
        http://www.molpro.net/mailman/listinfo/molpro-user
or, via email, send a message with subject or body 'help' to
        molpro-user-request at molpro.net

You can reach the person managing the list at
        molpro-user-owner at molpro.net

When replying, please edit your Subject line so it is more specific
than "Re: Contents of Molpro-user digest..."


Today's Topics:

   1. convergence problems with RHF (Dimitri Cavalcanti)


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

Message: 1
Date: Thu, 28 Jan 2010 14:48:53 +0000
From: Dimitri Cavalcanti <dimcavalcanti at hotmail.com>
Subject: [molpro-user] convergence problems with RHF
To: <molpro-user at molpro.net>
Message-ID: <COL104-W400C455C82F816DE419A4A75C0 at phx.gbl>
Content-Type: text/plain; charset="iso-8859-1"


Hello molpro users,

   Its me again, with a help of one molpro user i solve my memory problem, but, the convergence problems with RHF, still stands. I already try numerical gradients, reduce the thrshold, reduce the convergence criteria for energy and gradient. Almost every thing that is in the manual. and i still have the same problem:

? Error
 ? No convergence
 ? The problem occurs in rhfpro

I need to perform this calculation with RHF, so, no change in the method. Below goes my input and output:

***,Input file generated by gabedit;
Memory,300,m;
Gprint,basis;                ! Print basis information
Gprint,orbital;                ! Print orbitals in SCF and MCSCF

gthresh,energy=1e-4
symmetry=nosym
set,CHARGE=+2.0
cartesian
geometry={ANGSTROM;
18
GeomXYZ
U         0.58802        0.42566        0.00000
O         0.56067        3.44645       -0.00000
O         0.72477       -2.78737        0.00000
O        -2.01976        0.42497        0.15249
O        -0.02272        0.49819        2.47997
O         2.89423        0.55058        1.03596
O         2.55642        0.43158       -2.03990
O        -0.70168        0.48210       -2.42401
H         2.97745        1.36334       -2.53153
H         3.11816       -0.52827       -2.43844
H         3.54198        1.68735        1.18029
H         3.63098       -0.42277        1.31750
H        -0.00527        1.53476        3.27929
H         0.02930       -0.63671        3.45980
H        -2.72431        1.47485        0.42238
H        -2.78753       -0.67048        0.13311
H        -1.03886        1.43171       -3.18290
H        -1.02202       -0.54576       -3.13353
}
basis={
DEFAULT=STO-3G
S,O,STO-3G;c
P,O,STO-3G;c
S,H,STO-3G;c
!id=ECP78MWB elementType=U ECP
ecp,U,78,5,0
1
2,1.000000,.000000
3
2,4.063653,112.920103
2,1.883995,15.647500
2,.886567,-3.689971
3
2,3.986181,118.758016
2,2.000160,15.077228
2,.960841,.556720
3
2,4.147972,60.855892
2,2.234563,29.280047
2,.913695,4.998029
3
2,3.998938,49.924035
2,1.998840,-24.674042
2,.995641,1.389480
2
2,3.817422,-36.040977
2,.262501,-.090511
!id=ECP78MWB elementType=U minL=0 maxL=0
s,U,12.125253,7.161545,4.774836,2.011693,.586852,0.279115,.063372,.025611
c,1.4,0.021921,-.225160,.560299,-1.071209
!id=ECP78MWB elementType=U minL=1 maxL=1
p,U,17.254770,7.735356,5.155878,2.241670,.581858,0.267908,.083442,.032130
c,1.4,0.001398,-.033346,.110578,-.317268
!id=ECP78MWB elementType=U minL=2 maxL=2
d,U,4.841070,2.160162,.575630,.278136,.124879,0.051548
c,1.3,0.005731,-.057236,.238828
!id=ECP78MWB elementType=U minL=3 maxL=3
f,U,2.436441,1.144682,.529693,.240596,.101867
c,1.3,0.355011,.400846,.304679
!id=ECP78MWB elementType=U minL=4 maxL=4
g,U,1.18,.42

}
{rhf;occ,15,24;wf,78,0,0}

optg
method,qsd
---



***,Input file generated by gabedit;
 Memory,300,m;
 Gprint,basis;                                                                   ! Print basis information
 Gprint,orbital;                                                                 ! Print orbitals in SCF and MCSCF

 gthresh,energy=1e-4
 symmetry=nosym
 set,CHARGE=+2.0
 cartesian
 geometry={ANGSTROM;
 18
 GeomXYZ
 U         0.58802        0.42566        0.00000
 O         0.56067        3.44645       -0.00000
 O         0.72477       -2.78737        0.00000
 O        -2.01976        0.42497        0.15249
 O        -0.02272        0.49819        2.47997
 O         2.89423        0.55058        1.03596
 O         2.55642        0.43158       -2.03990
 O        -0.70168        0.48210       -2.42401
 H         2.97745        1.36334       -2.53153
 H         3.11816       -0.52827       -2.43844
 H         3.54198        1.68735        1.18029
 H         3.63098       -0.42277        1.31750
 H        -0.00527        1.53476        3.27929
 H         0.02930       -0.63671        3.45980
 H        -2.72431        1.47485        0.42238
 H        -2.78753       -0.67048        0.13311
 H        -1.03886        1.43171       -3.18290
 H        -1.02202       -0.54576       -3.13353
 }
 basis={
 DEFAULT=STO-3G
 S,O,STO-3G;c
 P,O,STO-3G;c
 S,H,STO-3G;c
                                                                                 !id=ECP78MWB elementType=U ECP
 ecp,U,78,5,0
 1
 2,1.000000,.000000
 3
 2,4.063653,112.920103
 2,1.883995,15.647500
 2,.886567,-3.689971
 3
 2,3.986181,118.758016
 2,2.000160,15.077228
 2,.960841,.556720
 3
 2,4.147972,60.855892
 2,2.234563,29.280047
 2,.913695,4.998029
 3
 2,3.998938,49.924035
 2,1.998840,-24.674042
 2,.995641,1.389480
 2
 2,3.817422,-36.040977
 2,.262501,-.090511
                                                                                 !id=ECP78MWB elementType=U minL=0 maxL=0
 s,U,12.125253,7.161545,4.774836,2.011693,.586852,0.279115,.063372,.025611
 c,1.4,0.021921,-.225160,.560299,-1.071209
                                                                                 !id=ECP78MWB elementType=U minL=1 maxL=1
 p,U,17.254770,7.735356,5.155878,2.241670,.581858,0.267908,.083442,.032130
 c,1.4,0.001398,-.033346,.110578,-.317268
                                                                                 !id=ECP78MWB elementType=U minL=2 maxL=2
 d,U,4.841070,2.160162,.575630,.278136,.124879,0.051548
 c,1.3,0.005731,-.057236,.238828
                                                                                 !id=ECP78MWB elementType=U minL=3 maxL=3
 f,U,2.436441,1.144682,.529693,.240596,.101867
 c,1.3,0.355011,.400846,.304679
                                                                                 !id=ECP78MWB elementType=U minL=4 maxL=4
 g,U,1.18,.42

 }
 {rhf;occ,15,24;wf,78,0,0}

 optg
 method,qsd
 ---

 Variables initialized (631), CPU time= 0.01 sec
 Commands  initialized (426), CPU time= 0.03 sec, 469 directives.
 Default parameters read. Elapsed time= 0.12 sec
 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                         Copyright, University College Cardiff Consultants Limited, 2008

                                    Version 2009.1 linked 7 Oct 2009 04:37:14


 **********************************************************************************************************************************
 LABEL *   Input file generated by gabedit;
 Linux-2.6.28-11-generic/chernobyl(x86_64) 64 bit mpp version                            DATE:  28-Jan-10         TIME: 11:23:14
 **********************************************************************************************************************************

 Patch level:      20
 **********************************************************************************************************************************



 THRESHOLDS:

 ZERO    =  1.00D-12  ONEINT  =  1.00D-12  TWOINT  =  1.00D-11  PREFAC  =  1.00D-14  LOCALI  =  1.00D-09  EORDER  =  1.00D-04
 ENERGY  =  1.00D-04  ETEST   =  0.00D+00  EDENS   =  0.00D+00  THRDEDEF=  1.00D-06  GRADIENT=  1.00D-02  STEP    =  1.00D-03
 ORBITAL =  1.00D-05  CIVEC   =  1.00D-05  COEFF   =  1.00D-04  PRINTCI =  5.00D-02  PUNCHCI =  9.90D+01  OPTGRAD =  3.00D-04
 OPTENERG=  1.00D-06  OPTSTEP =  3.00D-04  THRGRAD =  1.00D-10  COMPRESS=  1.00D-11  VARMIN  =  1.00D-07  VARMAX  =  1.00D-03
 THRDOUB =  0.00D+00  THRDIV  =  1.00D-05  THRRED  =  1.00D-07  THRPSP  =  1.00D+00  THRDC   =  1.00D-10  THRCS   =  1.00D-10
 THRNRM  =  1.00D-08  THREQ   =  0.00D+00  THRDE   =  1.00D+00  THRREF  =  1.00D-05  SPARFAC =  1.00D+00  THRDLP  =  1.00D-07
 THRDIA  =  1.00D-10  THRDLS  =  1.00D-07  THRGPS  =  0.00D+00  THRKEX  =  0.00D+00  THRDIS  =  2.00D-01  THRVAR  =  1.00D-10
 THRLOC  =  1.00D-06  THRGAP  =  1.00D-06  THRLOCT = -1.00D+00  THRGAPT = -1.00D+00  THRORB  =  1.00D-06  THRMLTP =  0.00D+00
 THRCPQCI=  1.00D-10  KEXTA   =  0.00D+00  THRCOARS=  0.00D+00  SYMTOL  =  1.00D-06  GRADTOL =  1.00D-06  THROVL  =  1.00D-08
 THRORTH =  1.00D-08  GRID    =  1.00D-06  GRIDMAX =  1.00D-03  DTMAX   =  0.00D+00

 VARIABLE NOSYM UNDEFINED, ASSUMING 0
 SETTING SYMMETRY       =         0.00000000
 SETTING CHARGE         =         2.00000000

Geometry recognized as XYZ


 Variable memory set to  300000000 words,  buffer space   230000 words

 SETTING BASIS          =    USERDEF


 Recomputing integrals since basis changed


 Using cartesian basis functions

 Library entry O      S STO-3G               selected for orbital group  2
 Library entry O      P STO-3G               selected for orbital group  2
 Library entry H      S STO-3G               selected for orbital group  3

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700


 Point group  C1



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  U      14.00    1.111196760    0.804380825    0.000000000
   2  O       8.00    1.059512750    6.512846626    0.000000000
   3  O       8.00    1.369616808   -5.267365927    0.000000000
   4  O       8.00   -3.816793251    0.803076914    0.288164338
   5  O       8.00   -0.042934578    0.941442661    4.686464114
   6  O       8.00    5.469302061    1.040445413    1.957680683
   7  O       8.00    4.830933677    0.815568004   -3.854852335
   8  O       8.00   -1.325983032    0.911036968   -4.580715040
   9  H       1.00    5.626565070    2.576339224   -4.783898393
  10  H       1.00    5.892468434   -0.998285623   -4.607983788
  11  H       1.00    6.693372163    3.188629388    2.230424856
  12  H       1.00    6.861557789   -0.798919517    2.489714178
  13  H       1.00   -0.009958857    2.900276077    6.196960006
  14  H       1.00    0.055368976   -1.203207525    6.538074469
  15  H       1.00   -5.148199797    2.787062585    0.798182523
  16  H       1.00   -5.267668283   -1.267023577    0.251541445
  17  H       1.00   -1.963160889    2.705539800   -6.014809304
  18  H       1.00   -1.931337901   -1.031336933   -5.921513525

 Bond lengths in Bohr (Angstrom)

 1-2  5.708699767  1-3  6.077243581  1-4  4.936408202  1-5  4.828431524  1-6  4.783442481
     (3.020913810)     (3.215938797)     (2.612234715)     (2.555095918)     (2.531288741)

  1- 7  5.356907169   1- 8  5.189814173   4-15  2.443145735   4-16  2.528180301   5-13  2.473805487
       (2.834753184)       (2.746331379)       (1.292857041)       (1.337855396)       (1.309081483)

  6-11  2.487454801   6-12  2.367424549   7- 9  2.143938241   7-10  2.232516071   8-17  2.383875498
       (1.316304389)       (1.252787115)       (1.134523255)       (1.181396623)       (1.261492583)

  8-18  2.436598339
       (1.289392309)

 Bond angles

  1- 4-15  123.77949151   1- 4-16  124.90889306   1- 5-13  127.72947964   1- 6-11  122.40054458

  1- 6-12  126.11641728   1- 7- 9  124.83644290   1- 7-10  124.83599095   1- 8-17  132.21906075

  1- 8-18  125.87226715   2- 1- 3  178.08163847   2- 1- 4   89.49728142   2- 1- 5   88.24938163

  2-1-6   87.64449083   2-1-7   90.24054780   2-1-8   88.57881391   3-1-4   92.41780631

  3-1-5   92.20785651   3-1-6   90.60529491   3-1-7   88.42758290   3-1-8   92.32119523

  4-1-5   72.82615031   4-1-6  152.33160713   4-1-7  137.32453727   4-1-8   65.33715080

  5-1-6   79.58041503   5-1-7  149.81010318   5-1-8  138.06050850   6-1-7   70.23065182

  6- 1- 8  142.00516942   7- 1- 8   71.99476641   9- 7-10  110.15880471  11- 6-12  110.91235168

 15- 4-16  110.80624926  17- 8-18  101.69139528


          U   CORE POTENTIAL

          h POTENTIAL

 POWERS             2
 EXPONENTIALS   1.000000
 COEFFICIENTS   0.000000

          s - h POTENTIAL

 POWERS             2              2              2
 EXPONENTIALS   4.063653       1.883995      0.8865670
 COEFFICIENTS   112.9201       15.64750      -3.689971

          p - h POTENTIAL

 POWERS             2              2              2
 EXPONENTIALS   3.986181       2.000160      0.9608410
 COEFFICIENTS   118.7580       15.07723      0.5567200

          d - h POTENTIAL

 POWERS             2              2              2
 EXPONENTIALS   4.147972       2.234563      0.9136950
 COEFFICIENTS   60.85589       29.28005       4.998029

          f - h POTENTIAL

 POWERS             2              2              2
 EXPONENTIALS   3.998938       1.998840      0.9956410
 COEFFICIENTS   49.92404      -24.67404       1.389480

          g - h POTENTIAL

 POWERS             2              2
 EXPONENTIALS   3.817422      0.2625010
 COEFFICIENTS  -36.04098     -9.0511000E-02


 BASIS DATA

   Nr Sym  Nuc  Type         Exponents   Contraction coefficients

   1.1 A     1  s            12.125253     0.021921
                              7.161545    -0.225160
                              4.774836     0.560299
                              2.011693    -1.071209
   2.1 A     1  s             0.586852     1.000000
   3.1 A     1  s             0.279115     1.000000
   4.1 A     1  s             0.063372     1.000000
   5.1 A     1  s             0.025611     1.000000
   6.1 A     1  x            17.254770     0.001398
                              7.735356    -0.033346
                              5.155878     0.110578
                              2.241670    -0.317268
   7.1 A     1  y            17.254770     0.001398
                              7.735356    -0.033346
                              5.155878     0.110578
                              2.241670    -0.317268
   8.1 A     1  z            17.254770     0.001398
                              7.735356    -0.033346
                              5.155878     0.110578
                              2.241670    -0.317268
   9.1 A     1  x             0.581858     1.000000
  10.1 A     1  y             0.581858     1.000000
  11.1 A     1  z             0.581858     1.000000
  12.1 A     1  x             0.267908     1.000000
  13.1 A     1  y             0.267908     1.000000
  14.1 A     1  z             0.267908     1.000000
  15.1 A     1  x             0.083442     1.000000
  16.1 A     1  y             0.083442     1.000000
  17.1 A     1  z             0.083442     1.000000
  18.1 A     1  x             0.032130     1.000000
  19.1 A     1  y             0.032130     1.000000
  20.1 A     1  z             0.032130     1.000000
  21.1 A     1  xx            4.841070     0.005731
                              2.160162    -0.057236
                              0.575630     0.238828
  22.1 A     1  yy            4.841070     0.005731
                              2.160162    -0.057236
                              0.575630     0.238828
  23.1 A     1  zz            4.841070     0.005731
                              2.160162    -0.057236
                              0.575630     0.238828
  24.1 A     1  xy            4.841070     0.005731
                              2.160162    -0.057236
                              0.575630     0.238828
  25.1 A     1  xz            4.841070     0.005731
                              2.160162    -0.057236
                              0.575630     0.238828
  26.1 A     1  yz            4.841070     0.005731
                              2.160162    -0.057236
                              0.575630     0.238828
  27.1 A     1  xx            0.278136     1.000000
  28.1 A     1  yy            0.278136     1.000000
  29.1 A     1  zz            0.278136     1.000000
  30.1 A     1  xy            0.278136     1.000000
  31.1 A     1  xz            0.278136     1.000000
  32.1 A     1  yz            0.278136     1.000000
  33.1 A     1  xx            0.124879     1.000000
  34.1 A     1  yy            0.124879     1.000000
  35.1 A     1  zz            0.124879     1.000000
  36.1 A     1  xy            0.124879     1.000000
  37.1 A     1  xz            0.124879     1.000000
  38.1 A     1  yz            0.124879     1.000000
  39.1 A     1  xx            0.051548     1.000000
  40.1 A     1  yy            0.051548     1.000000
  41.1 A     1  zz            0.051548     1.000000
  42.1 A     1  xy            0.051548     1.000000
  43.1 A     1  xz            0.051548     1.000000
  44.1 A     1  yz            0.051548     1.000000
  45.1 A     1  xxx           2.436441     0.355011
                              1.144682     0.400846
                              0.529693     0.304679
  46.1 A     1  yyy           2.436441     0.355011
                              1.144682     0.400846
                              0.529693     0.304679
  47.1 A     1  zzz           2.436441     0.355011
                              1.144682     0.400846
                              0.529693     0.304679
  48.1 A     1  xxy           2.436441     0.355011
                              1.144682     0.400846
                              0.529693     0.304679
  49.1 A     1  xxz           2.436441     0.355011
                              1.144682     0.400846
                              0.529693     0.304679
  50.1 A     1  xyy           2.436441     0.355011
                              1.144682     0.400846
                              0.529693     0.304679
  51.1 A     1  yyz           2.436441     0.355011
                              1.144682     0.400846
                              0.529693     0.304679
  52.1 A     1  xzz           2.436441     0.355011
                              1.144682     0.400846
                              0.529693     0.304679
  53.1 A     1  yzz           2.436441     0.355011
                              1.144682     0.400846
                              0.529693     0.304679
  54.1 A     1  xyz           2.436441     0.355011
                              1.144682     0.400846
                              0.529693     0.304679
  55.1 A     1  xxx           0.240596     1.000000
  56.1 A     1  yyy           0.240596     1.000000
  57.1 A     1  zzz           0.240596     1.000000
  58.1 A     1  xxy           0.240596     1.000000
  59.1 A     1  xxz           0.240596     1.000000
  60.1 A     1  xyy           0.240596     1.000000
  61.1 A     1  yyz           0.240596     1.000000
  62.1 A     1  xzz           0.240596     1.000000
  63.1 A     1  yzz           0.240596     1.000000
  64.1 A     1  xyz           0.240596     1.000000
  65.1 A     1  xxx           0.101867     1.000000
  66.1 A     1  yyy           0.101867     1.000000
  67.1 A     1  zzz           0.101867     1.000000
  68.1 A     1  xxy           0.101867     1.000000
  69.1 A     1  xxz           0.101867     1.000000
  70.1 A     1  xyy           0.101867     1.000000
  71.1 A     1  yyz           0.101867     1.000000
  72.1 A     1  xzz           0.101867     1.000000
  73.1 A     1  yzz           0.101867     1.000000
  74.1 A     1  xyz           0.101867     1.000000
  75.1 A     1  xxxx          1.180000     1.000000
  76.1 A     1  yyyy          1.180000     1.000000
  77.1 A     1  zzzz          1.180000     1.000000
  78.1 A     1  xxxy          1.180000     1.000000
  79.1 A     1  xxxz          1.180000     1.000000
  80.1 A     1  xyyy          1.180000     1.000000
  81.1 A     1  yyyz          1.180000     1.000000
  82.1 A     1  xzzz          1.180000     1.000000
  83.1 A     1  yzzz          1.180000     1.000000
  84.1 A     1  xxyy          1.180000     1.000000
  85.1 A     1  xxzz          1.180000     1.000000
  86.1 A     1  yyzz          1.180000     1.000000
  87.1 A     1  xxyz          1.180000     1.000000
  88.1 A     1  xyyz          1.180000     1.000000
  89.1 A     1  xyzz          1.180000     1.000000
  90.1 A     1  xxxx          0.420000     1.000000
  91.1 A     1  yyyy          0.420000     1.000000
  92.1 A     1  zzzz          0.420000     1.000000
  93.1 A     1  xxxy          0.420000     1.000000
  94.1 A     1  xxxz          0.420000     1.000000
  95.1 A     1  xyyy          0.420000     1.000000
  96.1 A     1  yyyz          0.420000     1.000000
  97.1 A     1  xzzz          0.420000     1.000000
  98.1 A     1  yzzz          0.420000     1.000000
  99.1 A     1  xxyy          0.420000     1.000000
 100.1 A     1  xxzz          0.420000     1.000000
 101.1 A     1  yyzz          0.420000     1.000000
 102.1 A     1  xxyz          0.420000     1.000000
 103.1 A     1  xyyz          0.420000     1.000000
 104.1 A     1  xyzz          0.420000     1.000000
 105.1 A     2  s           130.709320     0.154329
                             23.808866     0.535328
                              6.443608     0.444635
 106.1 A     2  s             5.033151    -0.099967
                              1.169596     0.399513
                              0.380389     0.700115
 107.1 A     2  x             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 108.1 A     2  y             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 109.1 A     2  z             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 110.1 A     3  s           130.709320     0.154329
                             23.808866     0.535328
                              6.443608     0.444635
 111.1 A     3  s             5.033151    -0.099967
                              1.169596     0.399513
                              0.380389     0.700115
 112.1 A     3  x             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 113.1 A     3  y             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 114.1 A     3  z             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 115.1 A     4  s           130.709320     0.154329
                             23.808866     0.535328
                              6.443608     0.444635
 116.1 A     4  s             5.033151    -0.099967
                              1.169596     0.399513
                              0.380389     0.700115
 117.1 A     4  x             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 118.1 A     4  y             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 119.1 A     4  z             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 120.1 A     5  s           130.709320     0.154329
                             23.808866     0.535328
                              6.443608     0.444635
 121.1 A     5  s             5.033151    -0.099967
                              1.169596     0.399513
                              0.380389     0.700115
 122.1 A     5  x             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 123.1 A     5  y             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 124.1 A     5  z             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 125.1 A     6  s           130.709320     0.154329
                             23.808866     0.535328
                              6.443608     0.444635
 126.1 A     6  s             5.033151    -0.099967
                              1.169596     0.399513
                              0.380389     0.700115
 127.1 A     6  x             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 128.1 A     6  y             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 129.1 A     6  z             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 130.1 A     7  s           130.709320     0.154329
                             23.808866     0.535328
                              6.443608     0.444635
 131.1 A     7  s             5.033151    -0.099967
                              1.169596     0.399513
                              0.380389     0.700115
 132.1 A     7  x             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 133.1 A     7  y             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 134.1 A     7  z             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 135.1 A     8  s           130.709320     0.154329
                             23.808866     0.535328
                              6.443608     0.444635
 136.1 A     8  s             5.033151    -0.099967
                              1.169596     0.399513
                              0.380389     0.700115
 137.1 A     8  x             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 138.1 A     8  y             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 139.1 A     8  z             5.033151     0.155916
                              1.169596     0.607684
                              0.380389     0.391957
 140.1 A     9  s             3.425251     0.154329
                              0.623914     0.535328
                              0.168855     0.444635
 141.1 A    10  s             3.425251     0.154329
                              0.623914     0.535328
                              0.168855     0.444635
 142.1 A    11  s             3.425251     0.154329
                              0.623914     0.535328
                              0.168855     0.444635
 143.1 A    12  s             3.425251     0.154329
                              0.623914     0.535328
                              0.168855     0.444635
 144.1 A    13  s             3.425251     0.154329
                              0.623914     0.535328
                              0.168855     0.444635
 145.1 A    14  s             3.425251     0.154329
                              0.623914     0.535328
                              0.168855     0.444635
 146.1 A    15  s             3.425251     0.154329
                              0.623914     0.535328
                              0.168855     0.444635
 147.1 A    16  s             3.425251     0.154329
                              0.623914     0.535328
                              0.168855     0.444635
 148.1 A    17  s             3.425251     0.154329
                              0.623914     0.535328
                              0.168855     0.444635
 149.1 A    18  s             3.425251     0.154329
                              0.623914     0.535328
                              0.168855     0.444635

 NUCLEAR CHARGE:                   80
 NUMBER OF PRIMITIVE AOS:         283
 NUMBER OF SYMMETRY AOS:          283
 NUMBER OF CONTRACTIONS:          149   ( 149A   )
 NUMBER OF CORE ORBITALS:           7   (   7A   )
 NUMBER OF VALENCE ORBITALS:       55   (  55A   )


 NUCLEAR REPULSION ENERGY  440.65275344


 Eigenvalues of metric

         1 0.438E-04 0.124E-03 0.158E-03 0.161E-03 0.168E-03 0.317E-03 0.322E-03 0.507E-03


 Contracted 2-electron integrals neglected if value below      1.0D-12
 AO integral compression algorithm  1   Integral accuracy      1.0D-12

     247.726 MB (compressed) written to integral file ( 43.3%)

     Node minimum: 247.726 MB, node maximum: 247.726 MB


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   62445900.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   4  SEGMENT LENGTH:   15999503      RECORD LENGTH: 524288

 Memory used in sort:      16.56 MW

 SORT1 READ    71569139. AND WROTE    42817028. INTEGRALS IN    125 RECORDS. CPU TIME:     1.76 SEC, REAL TIME:     4.06 SEC
 SORT2 READ    42817028. AND WROTE    62445900. INTEGRALS IN    945 RECORDS. CPU TIME:     1.85 SEC, REAL TIME:     2.56 SEC

 FILE SIZES:   FILE 1:   181.0 MBYTE,  FILE 4:   524.3 MBYTE,   TOTAL:    705.4 MBYTE

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20      181.31       500      610      700      900      950      970     1000      129      960     1100
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S
                                         1400     1410     1420     1200     1210     1080     1600     1650     1300     1700
                                           T        V       ECP      H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *        14.70     14.45
 REAL TIME  *        18.81 SEC
 DISK USED  *       954.17 MB
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:      39+   39-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet
 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-05 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN)

 Number of closed-shell orbitals:   39 (  15 )



   Atom=U  basis=ECP78MWB_GUESS    lmin=0  lmax=2
   Atom=O  basis=cc-pVTZ           lmin=0  lmax=1
   Atom=H  basis=cc-pVTZ           lmin=0  lmax=1

 Orbital guess generated from atomic densities. Full valence occupancy:   38

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -526.97917134   1502.487305   3.938273  -1.590175 -10.798072    0
    2      0.000D+00      0.108D+00      -505.75554489   1171.896091  -6.969912   4.894636  62.086205    1
    3      0.289D+02      0.685D-01      -441.07624348   1710.937786  14.901676   0.526975 -81.945273    2
    4      0.289D+02      0.156D+00      -447.50034603   1698.716842  15.753375   0.454011 -78.496823    3
    5      0.391D-01      0.161D+00      -447.60805408   1698.510322  15.775084   0.453418 -78.440085    4
    6      0.532D-03      0.161D+00      -448.52161118   1697.261528  15.988548   0.456907 -77.626429    5
    7      0.961D-02      0.162D+00      -448.79608849   1696.887823  16.059446   0.453221 -77.390644    6
    8      0.332D-02      0.162D+00      -449.11843185   1696.030763  16.114680   0.443167 -77.408694    7
    9      0.378D-02      0.162D+00      -452.33517749   1691.251160  16.923831   0.433690 -74.828533    8
   10      0.267D-01      0.160D+00      -452.18887860   1691.409729  16.831053   0.438944 -74.960259    9
   11      0.233D-02      0.160D+00      -428.77562570   1754.642054  13.616427  -1.441087 -64.668378    9
   12      0.949D-01      0.176D+00      -450.30325507   1211.316144 -19.743530   5.000602 141.143031    9
   13      0.134D+03      0.604D-01      -405.18693500   1747.594607  20.570693  -1.006337 **********    9
   14      0.134D+03      0.159D+00      -408.07323061   1742.771378  20.949731  -1.033771 **********    9
   15      0.853D-01      0.155D+00      -408.24603890   1741.917089  20.781837  -1.005830 **********    9
   16      0.381D-01      0.155D+00      -406.35651822   1748.281952  21.027717  -1.227466 **********    9
   17      0.605D-01      0.157D+00      -406.29332900   1748.478130  21.049301  -1.232288 **********    9
   18      0.173D-02      0.157D+00      -406.48340419   1747.448553  20.822848  -1.125050 **********    9
   19      0.390D-01      0.156D+00      -406.50339945   1747.415316  20.687430  -1.122270 **********    9
   20      0.350D-02      0.156D+00      -405.05056451   1753.254641  20.713971  -1.440612 **********    9
   21      0.681D-01      0.158D+00      -403.29243592   1760.731143  20.658828  -1.952180 **********    9
   22      0.563D-01      0.160D+00      -439.67446815   1234.557492 -26.473310   4.946647 150.385338    9
   23      0.132D+03      0.497D-01      -392.85888911   1787.531657  22.117325  -4.004141 **********    9
   24      0.132D+03      0.170D+00      -392.61459109   1788.174087  22.060261  -4.048112 **********    9
   25      0.989D-02      0.171D+00      -392.79477660   1787.613602  22.162161  -4.030106 **********    9
   26      0.118D-01      0.171D+00      -392.22640842   1789.458672  22.126642  -4.141797 **********    9
   27      0.301D-01      0.171D+00      -392.27339040   1789.326063  22.224583  -4.117845 **********    9
   28      0.344D-02      0.171D+00      -392.28444784   1789.287030  22.188290  -4.120006 **********    9
   29      0.101D-02      0.171D+00      -391.94640316   1790.476580  21.983608  -4.103171 **********    9
   30      0.119D-01      0.171D+00      -391.64194950   1790.536076  22.072856  -4.056556 **********    9
   31      0.116D-01      0.171D+00      -390.36132988   1794.050081  21.902025  -4.109632 **********    9
   32      0.449D-01      0.172D+00      -439.46422906   1233.785887 -27.264824   6.090788 150.162015    9
   33      0.132D+03      0.491D-01      -389.87787364   1795.312736  22.023515  -4.250114 **********    9
   34      0.132D+03      0.173D+00      -389.84362677   1795.347861  22.003803  -4.258516 **********    9
   35      0.408D-02      0.173D+00      -389.85292923   1795.334021  22.009234  -4.259256 **********    9
   36      0.136D-02      0.173D+00      -389.74313286   1795.699606  21.846024  -4.269122 **********    9
   37      0.790D-02      0.173D+00      -389.75568335   1795.692529  21.945272  -4.250175 **********    9
   38      0.297D-02      0.173D+00      -389.64472352   1795.910898  21.988545  -4.292914 **********    9
   39      0.522D-02      0.173D+00      -389.20033109   1797.442802  22.193314  -4.376320 **********    9
   40      0.232D-01      0.173D+00      -389.05198659   1797.773315  22.107695  -4.449105 **********    9


 ?APPARENTLY NO CONVERGENCE, EXIT AFTER THREE FURTHER ITERATIONS


   41      0.226D-01      0.173D+00      -388.90178686   1798.388487  22.134581  -4.457092 **********    9
   42      0.578D-02      0.173D+00      -439.35823331   1234.596038 -26.377209   5.274905 150.645468    9
   43      0.130D+03      0.395D-01      -364.98205717   1867.972900  19.775740  -0.531885 -95.738131    0

 Final occupancy:  39

 !RHF STATE 1.1 Energy               -364.982057167483
 Nuclear energy                       440.65275344
 One-electron energy                -1739.62126085
 Two-electron energy                  933.98645024
 Virial quotient                       -0.61186150
 !RHF STATE 1.1 Dipole moment          19.77573986    -0.53188462   -95.73813132
 Dipole moment /Debye                  50.26162490    -1.35182732  -243.32611980

 ELECTRON ORBITALS
 =================


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 s       1 s       1 s       1 s       1 s       1 x       1 y       1 z       1 x       1 y
                                   1 z       1 x       1 y       1 z       1 x       1 y       1 z       1 x       1 y       1 z
                                   1 xx      1 yy      1 zz      1 xy      1 xz      1 yz      1 xx      1 yy      1 zz      1 xy
                                   1 xz      1 yz      1 xx      1 yy      1 zz      1 xy      1 xz      1 yz      1 xx      1 yy
                                   1 zz      1 xy      1 xz      1 yz      1 xxx     1 yyy     1 zzz     1 xxy     1 xxz     1 xyy
                                   1 yyz     1 xzz     1 yzz     1 xyz     1 xxx     1 yyy     1 zzz     1 xxy     1 xxz     1 xyy
                                   1 yyz     1 xzz     1 yzz     1 xyz     1 xxx     1 yyy     1 zzz     1 xxy     1 xxz     1 xyy
                                   1 yyz     1 xzz     1 yzz     1 xyz     1 xxxx    1 yyyy    1 zzzz    1 xxxy    1 xxxz    1 xyyy
                                   1 yyyz    1 xzzz    1 yzzz    1 xxyy    1 xxzz    1 yyzz    1 xxyz    1 xyyz    1 xyzz    1 xxxx
                                   1 yyyy    1 zzzz    1 xxxy    1 xxxz    1 xyyy    1 yyyz    1 xzzz    1 yzzz    1 xxyy    1 xxzz
                                   1 yyzz    1 xxyz    1 xyyz    1 xyzz    2 s       2 s       2 x       2 y       2 z       3 s
                                   3 s       3 x       3 y       3 z       4 s       4 s       4 x       4 y       4 z       5 s
                                   5 s       5 x       5 y       5 z       6 s       6 s       6 x       6 y       6 z       7 s
                                   7 s       7 x       7 y       7 z       8 s       8 s       8 x       8 y       8 z       9 s
                                  10 s      11 s      12 s      13 s      14 s      15 s      16 s      17 s      18 s

   1.1   2   -26.2774  -68.6408 -0.000835  0.001831  0.007799 -0.039056 -0.003584  0.000085 -0.000007 -0.000044  0.001268 -0.000090
                                -0.000884 -0.000546 -0.000032  0.000229 -0.008999  0.000766  0.008376  0.001887  0.000027 -0.001866
                                -0.001539  0.000712 -0.001532 -0.000012  0.002998  0.000031  0.006910 -0.003757  0.004071 -0.000081
                                -0.008341  0.000024  0.006417  0.013239  0.007054  0.000011  0.007693  0.000073  0.004158  0.004822
                                 0.004192  0.000015  0.000999 -0.000064 -0.000032  0.000001 -0.000077  0.000007  0.000121  0.000075
                                -0.000082 -0.000110  0.000011  0.000000  0.003298 -0.000182 -0.002906 -0.000111 -0.003233  0.000558
                                -0.000502  0.003328 -0.000129 -0.000012  0.001674 -0.000320 -0.001136 -0.000112  0.005665  0.003325
                                -0.003153 -0.005501 -0.000094  0.000066  0.000505  0.001400  0.000865  0.000009 -0.000230  0.000011
                                -0.000008 -0.000173 -0.000009  0.000395  0.000952  0.000528 -0.000014  0.000316  0.000008  0.000324
                                 0.002479  0.001891  0.000040  0.000871  0.000032 -0.000041  0.000810 -0.000036  0.001188 -0.000739
                                 0.001594  0.000003 -0.000587  0.000009  0.000037 -0.000399 -0.000239  0.000176  0.000234  0.000038
                                -0.000393 -0.000173 -0.000179  0.000175 -0.000026  0.000359  0.000170  0.000010 -0.000461  0.000018
                                -0.000313  0.000589  0.000012 -0.000018  0.000023 -0.000638  0.000389 -0.000006 -0.000307  0.992612
                                 0.034044 -0.000732  0.000149  0.002967  0.000164 -0.000652 -0.000010 -0.000011 -0.000333 -0.003952
                                -0.003617 -0.000508 -0.000504  0.000160  0.000150  0.000215  0.000301 -0.000406 -0.000409

   2.1   2   -26.0347  -68.5738 -0.001071 -0.000824  0.015304 -0.049342 -0.004573  0.000020 -0.000023  0.000112  0.000049 -0.000265
                                 0.000858  0.000032  0.000081 -0.001041  0.001935  0.001268  0.003563 -0.001189  0.000005 -0.002209
                                -0.000661  0.000439 -0.003578  0.000060 -0.002446  0.000092 -0.000079 -0.004952  0.003013 -0.000148
                                 0.004695 -0.000308  0.013098  0.016804  0.006087  0.000188 -0.006447  0.000290  0.005652  0.005882
                                 0.004334 -0.000052 -0.001169 -0.000012 -0.000137  0.000058 -0.000299  0.000001 -0.000057 -0.000092
                                -0.000147  0.000051  0.000002 -0.000006 -0.000283 -0.000597 -0.001823 -0.000076 -0.001076  0.000224
                                 0.000301 -0.002544 -0.000033  0.000083 -0.001620 -0.000010  0.005160 -0.000471  0.002540 -0.001784
                                -0.002604  0.008555 -0.000708 -0.000296  0.000964  0.001598  0.002008  0.000010 -0.000008  0.000017
                                 0.000034  0.000822 -0.000022  0.000719  0.001199  0.000558 -0.000007 -0.000240 -0.000042  0.002520
                                 0.002751  0.004115 -0.000024  0.001176 -0.000042 -0.000042 -0.000919  0.000088  0.001622  0.001184
                                 0.003177  0.000036  0.001051  0.000092  0.000056 -0.000593  0.000170  0.000276  0.000252  0.000013
                                -0.000228  0.000158 -0.000115  0.000242 -0.000009 -0.000238 -0.000166  0.000051 -0.000704 -0.000042
                                 0.000647 -0.000370  0.000002 -0.000299 -0.000001  0.000004  0.000046  0.000043 -0.000583 -0.000079
                                -0.000631  0.000165  0.000027 -0.000318  0.992679  0.033875  0.000050 -0.000029  0.003877 -0.000434
                                -0.000444  0.000304  0.000112  0.000355  0.000247 -0.000434 -0.000375 -0.002808 -0.002505

   3.1   2   -25.0894  -65.8193  0.000056  0.002654 -0.006362  0.004200  0.003007  0.000001 -0.000128 -0.000029  0.000001 -0.001416
                                -0.000284 -0.000302  0.006788 -0.000058  0.001336 -0.021606  0.002419 -0.000112  0.001221 -0.000025
                                 0.000523 -0.000038  0.000533  0.000044  0.000006 -0.000118 -0.003763  0.016016 -0.003058 -0.001041
                                 0.000380 -0.000612 -0.000959 -0.002594 -0.001296  0.000151 -0.000021 -0.000244  0.000463 -0.007554
                                 0.000444  0.000373 -0.000003  0.000214  0.000022  0.000838  0.000007 -0.000314  0.000004 -0.000056
                                -0.000032  0.000032 -0.000298 -0.000001 -0.000357 -0.002338 -0.000760  0.003301 -0.000306  0.000278
                                -0.000053 -0.000215  0.003187  0.000016 -0.000212  0.019491 -0.000812  0.000491 -0.000448 -0.000988
                                -0.000865 -0.000079  0.000619 -0.000016  0.000695 -0.002028  0.000585  0.000104 -0.000058  0.000077
                                 0.000051 -0.000023  0.000116 -0.000523  0.000384 -0.000555  0.000052 -0.000016  0.000044  0.002081
                                -0.008625  0.001769  0.000312 -0.000090  0.000386  0.000364 -0.000216  0.000302 -0.001631  0.001090
                                -0.001691  0.000141 -0.000076  0.000147  0.000084 -0.001241  0.000024  0.000669  0.000045  0.993377
                                 0.029049 -0.000337  0.002599  0.001307  0.000028 -0.000360  0.000023  0.000390 -0.000005  0.000027
                                -0.000353  0.000005  0.000427 -0.000058  0.000031 -0.000415 -0.000033  0.000372 -0.000004  0.000062
                                -0.000458  0.000043  0.000295 -0.000072  0.000057 -0.000300  0.000002  0.000362 -0.000007 -0.000121
                                -0.000245  0.000007 -0.000314 -0.000086 -0.000268 -0.000023 -0.000349 -0.000092 -0.000335

   4.1   2   -24.8655  -66.0868 -0.000510  0.000758 -0.000171 -0.008805  0.001471  0.000009  0.000053 -0.000031  0.000111  0.000801
                                -0.000295  0.000001 -0.004906 -0.000132 -0.000828  0.014860  0.003055 -0.000029 -0.000525  0.000000
                                 0.000961 -0.002618  0.000917  0.000036  0.000056  0.000104 -0.003775  0.010078 -0.003336 -0.000004
                                -0.000165  0.000756  0.004068 -0.001898  0.003589  0.000021  0.000250  0.000157  0.001621 -0.005138
                                 0.001680  0.000062 -0.000039 -0.000225 -0.000036 -0.000557 -0.000017  0.000325  0.000002  0.000028
                                -0.000047  0.000011  0.000317  0.000000  0.000363  0.003329 -0.000900 -0.002643 -0.000409 -0.000096
                                -0.000080  0.000155 -0.002563 -0.000015  0.000263 -0.018314 -0.001039  0.000879 -0.000456  0.000562
                                -0.001123 -0.000085  0.000737  0.000042  0.000695  0.000251  0.000648 -0.000003 -0.000038 -0.000023
                                -0.000051  0.000028 -0.000133 -0.000024  0.000421 -0.000039 -0.000065  0.000002  0.000005  0.001476
                                -0.002836  0.001405 -0.000024  0.000103  0.000004 -0.000430 -0.000113 -0.000322  0.000268  0.000753
                                 0.000289 -0.000134 -0.000026 -0.000031  0.993233  0.030288 -0.000209 -0.003211  0.001508  0.000152
                                -0.001116  0.000052 -0.000711  0.000043  0.000046 -0.000634 -0.000102 -0.000379  0.000005  0.000047
                                -0.000688  0.000010 -0.000363  0.000099  0.000053 -0.000760  0.000106 -0.000364  0.000044  0.000060
                                -0.000396  0.000074 -0.000316 -0.000109  0.000082 -0.000629 -0.000055 -0.000342 -0.000172 -0.000319
                                -0.000014 -0.000197 -0.000011 -0.000264 -0.000077 -0.000298  0.000021 -0.000304 -0.000037

   5.1   2   -16.7061  -59.4554 -0.000383 -0.001265  0.012795 -0.033943 -0.003240  0.000204 -0.000008 -0.000003  0.002227 -0.000093
                                -0.000070 -0.001384  0.000113  0.000078 -0.005418  0.000111  0.000031 -0.001458 -0.000031  0.000245
                                -0.001685 -0.000216  0.000005  0.000015  0.000108 -0.000008  0.004074 -0.004584 -0.001892  0.000187
                                -0.001350 -0.000060  0.002391  0.011521  0.011231 -0.000017  0.000709 -0.000016  0.002604  0.004104
                                 0.004277 -0.000042  0.000226  0.000055 -0.000419  0.000015 -0.000024  0.000004  0.000074 -0.000164
                                -0.000009 -0.000141  0.000002 -0.000009  0.000866 -0.000140 -0.000098 -0.000033 -0.000043  0.001303
                                 0.000002  0.001255 -0.000031  0.000041  0.010753  0.000118  0.000497 -0.000026 -0.000945 -0.000636
                                 0.000013 -0.000742 -0.000018 -0.000074  0.000919  0.001200  0.000664 -0.000024 -0.000064 -0.000021
                                 0.000009  0.000224  0.000007 -0.000022 -0.000090  0.000584  0.000005  0.000100 -0.000008  0.000427
                                 0.002590  0.001012 -0.000069  0.000760 -0.000074  0.000026  0.000038  0.000030  0.002412  0.001725
                                 0.000972  0.000012  0.000033 -0.000037  0.000051 -0.000348  0.000194  0.000156 -0.000011  0.000033
                                -0.000178  0.000180 -0.000079 -0.000007  0.992984  0.031536 -0.002526  0.000105 -0.001637  0.000007
                                -0.000534 -0.000281  0.000020  0.000122 -0.000527 -0.000330 -0.000293  0.000034  0.000371 -0.000017
                                 0.000138 -0.000286 -0.000012 -0.000113 -0.000012 -0.000133 -0.000368  0.000000  0.000102  0.000162
                                 0.000124 -0.000003 -0.000071 -0.000335 -0.000299 -0.001817 -0.001636 -0.000188 -0.000208

   6.1   2   -16.5580  -59.3165 -0.000118 -0.001298  0.012732 -0.031166 -0.003295 -0.000196 -0.000025 -0.000091 -0.002228 -0.000309
                                -0.001098  0.002297  0.000126  0.000546  0.002253  0.001380  0.003993  0.001383  0.000014  0.000710
                                -0.000814 -0.000435 -0.000180 -0.000016 -0.000319  0.000006  0.003762 -0.005296 -0.001048  0.000454
                                 0.003983  0.000107  0.002422  0.010907  0.009197 -0.000479 -0.004382 -0.000164  0.003152  0.003817
                                 0.003784 -0.000066 -0.000630 -0.000048  0.000397  0.000050  0.000077  0.000017  0.000205  0.000097
                                 0.000057  0.000170  0.000012  0.000006 -0.001310 -0.000571 -0.001467 -0.000103 -0.000276 -0.000902
                                -0.000723 -0.000693 -0.000169  0.000042 -0.006502 -0.000154 -0.000703 -0.000893 -0.005751  0.001031
                                -0.000100 -0.001646 -0.000348 -0.000370  0.000069  0.001237  0.000216  0.000030  0.000293 -0.000111
                                -0.000044 -0.000584 -0.000032 -0.000113  0.000259  0.000447  0.000071 -0.000422 -0.000004  0.000376
                                 0.002884  0.001464 -0.000240 -0.001950  0.000103  0.000070  0.000227  0.000044  0.002150  0.000125
                                 0.001230 -0.000186  0.000479 -0.000062  0.000055 -0.000388 -0.000161  0.000178 -0.000069  0.000036
                                -0.000200 -0.000156 -0.000107 -0.000069  0.000590 -0.000302  0.000100  0.000031  0.000437  0.000013
                                -0.000690 -0.000030  0.000031  0.000254  0.992895  0.032217  0.003175  0.000027 -0.000681  0.000013
                                -0.000275  0.000252  0.000021  0.000016  0.000001 -0.000031  0.000337  0.000038 -0.000095 -0.000250
                                -0.000257 -0.001632 -0.002025 -0.000312 -0.000306  0.000074 -0.000059  0.000101  0.000063

   7.1   2   -14.7766  -57.3870 -0.000513 -0.002875  0.016036 -0.036345 -0.003340  0.000121 -0.000015 -0.000486  0.001139 -0.000130
                                -0.004447 -0.000734  0.000323  0.003940 -0.003503 -0.000696  0.008942 -0.000240  0.000051  0.001419
                                -0.000109 -0.000503 -0.000741  0.000023  0.000139 -0.000043 -0.003786 -0.006674  0.005897  0.000017
                                -0.002262  0.000216  0.012053  0.012623  0.001922  0.000091  0.002804 -0.000447  0.004467  0.004344
                                 0.002620  0.000030  0.000541  0.000120 -0.000104  0.000009  0.000377 -0.000004  0.000128 -0.000064
                                 0.000204 -0.000033  0.000022 -0.000008  0.001357  0.000013 -0.003507  0.000055 -0.001849  0.000669
                                -0.002035  0.000086 -0.000017  0.000016  0.000785  0.000516 -0.011432  0.000117 -0.000934  0.000143
                                -0.000142  0.004416 -0.000187  0.000105  0.000673  0.001384  0.000167 -0.000007  0.000360  0.000005
                                -0.000042 -0.000251  0.000061  0.000657 -0.000079 -0.000158 -0.000014  0.000221 -0.000032  0.002154
                                 0.003585 -0.000698 -0.000050 -0.000501 -0.000078  0.000137  0.001230 -0.000128  0.001538  0.001428
                                 0.002455  0.000051 -0.000336  0.000060  0.000056 -0.000414  0.000043  0.000171 -0.000166  0.000036
                                -0.000210  0.000051 -0.000106 -0.000155  0.000035 -0.000401 -0.000153  0.000008  0.000348  0.992808
                                 0.032713 -0.000760  0.000453  0.003906  0.000070 -0.000597  0.000186  0.000015  0.000115  0.000026
                                -0.000265  0.000221  0.000020  0.000217 -0.000024  0.000269 -0.000146  0.000013  0.000239  0.000020
                                 0.000017 -0.000364 -0.000347 -0.002012 -0.001118 -0.000242 -0.000278  0.000153  0.000134

   8.1   2     1.1796  -16.4644 -0.000961 -0.017386 -0.277402  0.891764  0.068796 -0.002638  0.000178 -0.000206 -0.033359  0.001645
                                 0.000855 -0.086703 -0.002443  0.022535  0.618457 -0.000270 -0.107475  0.027067  0.001241 -0.007750
                                -0.004837  0.008163  0.001799 -0.000049  0.002228 -0.000186 -0.272902  0.083965  0.043988 -0.003912
                                -0.002219  0.000309 -0.168278 -0.268833 -0.278588  0.001566  0.014512 -0.000296 -0.037499 -0.108502
                                -0.105801 -0.000378 -0.002828 -0.000677 -0.002868 -0.000293 -0.001577  0.000204  0.001499  0.003779
                                -0.000071  0.004006 -0.000059  0.000143 -0.075573  0.002824  0.026224 -0.000964  0.004503 -0.079893
                                 0.008901 -0.076349  0.000688 -0.001040 -0.416650 -0.004021  0.034724  0.001981  0.024710 -0.085675
                                 0.022528 -0.080947 -0.000354  0.001796  0.035155 -0.025748 -0.016554  0.000534  0.000537  0.000446
                                -0.000017 -0.002671 -0.000016  0.007022  0.007783 -0.012689 -0.000072 -0.001042  0.000107  0.116788
                                -0.071039 -0.037285  0.001393 -0.003697  0.001188  0.000051 -0.001879  0.000158  0.001136  0.006999
                                -0.031575 -0.000204 -0.002419  0.000419 -0.000724  0.006110 -0.002640 -0.001452 -0.000103 -0.000501
                                 0.003456 -0.002503  0.000147 -0.000118  0.248462 -1.005012  0.436058 -0.007728  0.198379 -0.000781
                                 0.013784  0.000569 -0.000335 -0.004880  0.013806 -0.049453 -0.026396 -0.001112  0.003367  0.000188
                                -0.002343  0.004148  0.000100  0.001538  0.000479 -0.001923  0.007168 -0.000112 -0.002349 -0.003198
                                -0.002885  0.002456  0.004215  0.006639  0.005890  0.042153  0.043347  0.001239  0.001439

   9.1   2     1.2891  -16.3737 -0.000414 -0.026740 -0.203286  0.724352  0.062803  0.001745  0.000276  0.000741  0.022120  0.003334
                                 0.012335  0.068305  0.003482  0.047114 -0.456513 -0.039420 -0.302519 -0.030846 -0.000619 -0.016239
                                -0.006143  0.005624 -0.004258 -0.000933 -0.008257 -0.000898 -0.245186  0.069768 -0.009331 -0.019003
                                -0.139424 -0.007076 -0.116277 -0.221615 -0.220192  0.005963  0.040300  0.000942 -0.050048 -0.090530
                                -0.079840  0.002965  0.025775  0.001777 -0.000967 -0.000605 -0.001943  0.000338  0.002557 -0.002749
                                -0.000934  0.001826  0.000027  0.000356  0.061825  0.012925  0.072489 -0.000681 -0.001979  0.060938
                                 0.034981  0.037201  0.003545 -0.002791  0.326940  0.009948  0.108192  0.019633  0.144088  0.055812
                                 0.046880  0.097639  0.008589  0.006230  0.032201 -0.022928 -0.003866  0.001794  0.012625  0.002651
                                 0.001188  0.018175  0.001068  0.005471  0.005543 -0.007849 -0.000101  0.009327  0.000833  0.094780
                                -0.060329 -0.013641  0.007819  0.062770  0.004978  0.002335  0.034817  0.002248  0.001580  0.027958
                                -0.020724  0.002618  0.016133  0.002648 -0.000684  0.005903  0.002674 -0.001587  0.000798 -0.000502
                                 0.003675  0.002565  0.000707  0.000838 -0.016013  0.071490 -0.027858  0.000520 -0.010159 -0.000603
                                 0.010563  0.003688 -0.000180 -0.002643  0.248382 -1.009886 -0.491079 -0.021659  0.024986  0.000092
                                 0.001575 -0.005138 -0.000435 -0.002433 -0.000075  0.000432 -0.005850 -0.000592  0.001578  0.003455
                                 0.003377  0.045551  0.053596  0.005388  0.005154 -0.004055 -0.001977 -0.002931 -0.002542

  10.1   2     2.2759  -15.4134 -0.000345 -0.016832  0.041551 -0.039224 -0.001095  0.000456  0.001056  0.000223  0.006957  0.015472
                                 0.002056  0.003060  0.009564 -0.000239 -0.068701 -0.166252 -0.014270  0.001845  0.009382  0.001434
                                 0.001398 -0.002169 -0.003078  0.005508  0.000047 -0.002073 -0.028018 -0.013311 -0.012857 -0.131916
                                -0.010771  0.001421  0.029243  0.012258  0.010613  0.065748  0.007629 -0.003843 -0.001033  0.002516
                                 0.004286 -0.010121 -0.004067  0.002631 -0.000791  0.000527  0.000221 -0.002946 -0.000317 -0.000152
                                 0.000051  0.000064  0.000129 -0.000555  0.022611  0.031692  0.003579  0.043228  0.004852  0.007864
                                 0.001230  0.007667  0.018820  0.001699  0.013022  0.089138  0.006667 -0.033466 -0.006020  0.014315
                                 0.003814  0.014282  0.030393 -0.000595  0.001592  0.000782  0.000864  0.009554  0.000656  0.014336
                                 0.000111  0.001128  0.000463  0.001122  0.000964  0.000488 -0.000052  0.000518  0.006381  0.008615
                                 0.006717  0.007184  0.042922  0.003679  0.031473  0.000186  0.002169 -0.000279  0.003431  0.003718
                                 0.003818  0.002224  0.001015  0.014624  0.000637 -0.006948 -0.001784  0.001082 -0.000034 -0.000732
                                 0.007033  0.000103  0.002071 -0.000207  0.000019 -0.003212 -0.040378  1.026465  0.128027  0.000012
                                 0.000341 -0.000529  0.000604 -0.000618 -0.000707  0.005355  0.002100 -0.012563  0.009736  0.000068
                                -0.001021  0.000421  0.001004 -0.000100  0.000106 -0.001043  0.000594  0.002313 -0.001018  0.000811
                                -0.002433  0.007544 -0.003994 -0.001439  0.000663 -0.064046  0.059240  0.000834 -0.000047

  11.1   2     2.2973  -15.3119 -0.001637 -0.108202  0.349901 -0.484954 -0.034531  0.003043  0.000033  0.000450  0.050789 -0.000170
                                 0.001047  0.060485 -0.000948 -0.026206 -0.674274  0.006905  0.112941 -0.001261 -0.000416  0.000599
                                 0.018392 -0.018384 -0.017782 -0.000514 -0.003999 -0.000179 -0.135591 -0.070974 -0.091774  0.018772
                                -0.094090  0.000724  0.256121  0.130123  0.145857 -0.007026  0.039462 -0.000312  0.040603  0.046821
                                 0.039642 -0.001584  0.007672  0.000158 -0.006509 -0.000320  0.002356  0.000519 -0.003346 -0.000733
                                 0.000956  0.001434 -0.000010  0.000039  0.198409  0.001319 -0.023274 -0.005395  0.024002  0.069951
                                -0.017003  0.063798 -0.000459  0.000864  0.174565 -0.008295 -0.043209  0.008921 -0.099677  0.144248
                                -0.006424  0.152978 -0.001115 -0.001666  0.000454  0.005868  0.006792 -0.001608  0.007314 -0.002209
                                -0.000083  0.011048 -0.000117  0.005268  0.004457  0.003497 -0.000055  0.005177 -0.000952  0.027962
                                 0.048590  0.054522 -0.006360  0.037019 -0.005029 -0.000046  0.024229  0.000134  0.013906  0.018021
                                 0.028879 -0.000573  0.010736 -0.002446 -0.000430  0.004097 -0.001539 -0.001716 -0.001259 -0.000047
                                 0.000217 -0.002043  0.000550 -0.000971 -0.006388 -0.002206 -0.377376 -0.130359  0.941847  0.001782
                                -0.000983 -0.001070 -0.000297 -0.006603 -0.003057  0.023921  0.008885  0.011007  0.074533  0.000834
                                -0.011072  0.002728 -0.000164 -0.002620  0.001350 -0.013540  0.006858 -0.000007 -0.010273 -0.003910
                                -0.003300  0.003290  0.006890  0.005666  0.004031 -0.029851 -0.031243 -0.001448 -0.001452

  12.1   2     2.4142  -15.2998 -0.000099 -0.001332 -0.001240  0.009432  0.001072 -0.000155  0.001513 -0.000084 -0.001900  0.021315
                                -0.001372  0.002230  0.021068 -0.000388  0.004664 -0.261101  0.012542 -0.001269  0.009469 -0.001211
                                -0.000854 -0.000434  0.000370 -0.008247  0.000193 -0.005905 -0.012501  0.007516 -0.002211  0.103836
                                -0.007543  0.041498 -0.000627 -0.007119 -0.000180 -0.065466  0.002944 -0.029758 -0.001755  0.000187
                                -0.002498  0.013452 -0.001758  0.006848  0.000355 -0.000227  0.000073 -0.002228  0.000177 -0.000175
                                 0.000027 -0.000020 -0.000160 -0.000433 -0.004875  0.055733 -0.003524  0.044556 -0.002611  0.000811
                                -0.001038 -0.001317  0.031787  0.006585  0.004856  0.127650 -0.003782 -0.005291  0.000750 -0.006755
                                -0.004345  0.000690  0.037944 -0.025008  0.001914 -0.001506  0.000042 -0.006223  0.000589 -0.011056
                                -0.004020  0.000739 -0.003425  0.000775  0.000488 -0.000340  0.000584  0.000589 -0.004210  0.007312
                                -0.002775 -0.000200 -0.031867  0.002688 -0.019034 -0.006522  0.002390 -0.007688 -0.000258  0.002181
                                -0.001166 -0.007938  0.000589 -0.009753  0.000672 -0.007389  0.001616  0.000715  0.000880 -0.000699
                                 0.006967 -0.000670  0.001594 -0.000356 -0.000304  0.002231  0.002874  0.018713 -0.006617 -0.000030
                                -0.000005 -0.000068  0.000291  0.000132  0.000602 -0.003350 -0.052386  1.037702 -0.039358  0.000007
                                -0.000139 -0.000112  0.001442 -0.000121 -0.000106  0.001187 -0.000349  0.001700  0.000394 -0.000293
                                -0.000039 -0.065947  0.070575 -0.000619  0.001130  0.003178 -0.002950  0.002169 -0.001879

  13.1   2     2.4391  -15.1593 -0.002822 -0.081648  0.296091 -0.473833 -0.033495 -0.002945 -0.000106 -0.000294 -0.050293 -0.002403
                                -0.015211 -0.087635 -0.005793 -0.046603  0.796243  0.045799  0.343966 -0.000641 -0.000248  0.000411
                                 0.016745 -0.014725 -0.007909  0.002143  0.019982  0.000939 -0.102553 -0.066147 -0.016278  0.000874
                                 0.103529  0.007598  0.239643  0.128603  0.130067  0.006675  0.008115  0.000424  0.036391  0.048569
                                 0.033012 -0.001826 -0.014324 -0.002138  0.005349  0.000214  0.001052  0.000111  0.001034  0.001471
                                 0.000509 -0.001532  0.000027 -0.000109 -0.221236 -0.010759 -0.065752 -0.005582 -0.033678 -0.082783
                                -0.038698 -0.060463 -0.003291  0.001278 -0.192889 -0.020553 -0.175030 -0.001095 -0.048130 -0.167768
                                -0.058238 -0.210369 -0.011598 -0.000851  0.000288  0.007896 -0.004742 -0.001231 -0.015940 -0.000297
                                -0.001105 -0.013508 -0.000970  0.005715  0.001580  0.000493 -0.000646 -0.006183 -0.000067  0.023115
                                 0.048789  0.016063 -0.000969 -0.042208 -0.003413 -0.003490 -0.054668 -0.003512  0.013061 -0.000032
                                 0.018515 -0.001094 -0.023611 -0.001713 -0.000221  0.002044  0.002171 -0.001026 -0.000192 -0.000120
                                 0.001073  0.001860  0.001167 -0.000278 -0.001944  0.024782  0.022059 -0.000172 -0.080015  0.000881
                                -0.002484  0.003324  0.000215 -0.001739 -0.007067 -0.001022 -0.009708  0.035160  1.022989  0.000654
                                -0.004212 -0.004222 -0.000550 -0.009145  0.000864 -0.011920 -0.003667  0.000211 -0.001387  0.000282
                                -0.000100 -0.017544 -0.023448  0.006035  0.003758  0.007621  0.008557 -0.002898 -0.003436

  14.1   2     2.8425  -14.5295  0.004679  0.034888  0.267518 -0.920631 -0.071078 -0.002303  0.000273  0.008759 -0.010074  0.001286
                                 0.024157  0.033042 -0.002048 -0.234844 -0.091618  0.002432  0.963371 -0.002952  0.000566  0.018879
                                -0.009806 -0.003188  0.002370  0.000249 -0.001707 -0.000914 -0.037168 -0.053807  0.249602 -0.000799
                                -0.082269  0.005739  0.257505  0.265133  0.291661  0.000508 -0.003090 -0.000550  0.105068  0.105797
                                 0.045751  0.000445  0.022984  0.000665 -0.002207  0.000050  0.010034 -0.000032  0.003297  0.000158
                                 0.000715 -0.001110  0.000304  0.000021  0.021153 -0.000347 -0.136628  0.000237 -0.080069  0.007187
                                -0.090312 -0.015426  0.001291 -0.000512  0.043464 -0.000150 -0.458535 -0.000004 -0.173206  0.011575
                                -0.168989  0.049974 -0.001660  0.001284  0.020687  0.024035 -0.038698  0.000173  0.015131  0.000217
                                -0.001010  0.007034 -0.000487  0.012791 -0.012123 -0.009027 -0.000553  0.006172 -0.000293  0.050694
                                 0.063296 -0.139208 -0.000043  0.033235 -0.000090 -0.001968  0.035121 -0.002034  0.035835 -0.021746
                                -0.023406 -0.000629  0.014911  0.000288  0.000385 -0.002727  0.000485  0.000327 -0.000979  0.000305
                                -0.001871  0.000479  0.000218 -0.000688 -0.023235  0.092162  0.149706 -0.002441  0.063891 -0.233068
                                 0.900788 -0.114374  0.028856  0.517946 -0.001581 -0.000477 -0.009585 -0.000526  0.005228  0.000251
                                -0.003203  0.001812  0.000067  0.001416 -0.000167  0.001879 -0.001397 -0.000013  0.003003  0.001979
                                 0.001780 -0.004356 -0.004133 -0.044646 -0.031752  0.000890  0.000457  0.000944  0.000805

  15.1   2     2.8552  -15.5005  0.002064  0.101219 -0.388534  0.642722  0.036782 -0.005022 -0.000036  0.001140 -0.064832 -0.000449
                                 0.018117 -0.185414  0.000217  0.004794  1.327459  0.002312 -0.164412 -0.005140  0.000276 -0.003963
                                -0.047810  0.022833  0.018838  0.000207  0.012168  0.000189  0.017531  0.106308  0.072907  0.000794
                                -0.011156 -0.001122 -0.388904 -0.164788 -0.165803  0.000851  0.017275  0.000434 -0.029617 -0.067195
                                -0.044588 -0.002289  0.003102  0.000073 -0.001396 -0.000003 -0.002053  0.000186  0.000629  0.004434
                                -0.000649  0.000483 -0.000111  0.000016 -0.267423 -0.000880  0.033952 -0.001370  0.033326 -0.146319
                                 0.018074 -0.133486 -0.000177  0.000137 -0.452608 -0.000525  0.096812  0.000663 -0.014877 -0.252763
                                 0.033587 -0.271433 -0.000498 -0.000763  0.031460 -0.013083 -0.005404 -0.000148  0.001839 -0.000158
                                 0.000202 -0.000371  0.000054 -0.002632  0.001655 -0.004327  0.000153 -0.000098  0.000013  0.057138
                                -0.082351 -0.060182 -0.000332  0.002194 -0.000386  0.000258 -0.004624  0.000459  0.016248  0.018946
                                -0.043990 -0.000137 -0.001894 -0.000433  0.000264 -0.002347  0.001688  0.002085 -0.000196  0.000097
                                -0.000700  0.001662 -0.001716 -0.000198 -0.130083  0.561520  0.868949 -0.005099  0.291830  0.044526
                                -0.179606  0.017015 -0.005367 -0.093983  0.002834 -0.006117  0.023085  0.000814  0.011372 -0.000028
                                 0.000058 -0.003187 -0.000186 -0.002806  0.000188 -0.004465 -0.000506 -0.000157  0.002822  0.000396
                                -0.000389  0.001151  0.000124  0.006248  0.003449  0.008099  0.015133 -0.005666 -0.006086

  16.1   2     3.0349  -15.4021 -0.002267 -0.070128  0.301572 -0.546992 -0.033041 -0.002949 -0.000145 -0.004185 -0.035593 -0.001357
                                -0.041463 -0.187398 -0.009447 -0.040594  1.108156  0.052337  0.488319 -0.000618  0.000380  0.000833
                                 0.037042 -0.018398 -0.000023  0.003460  0.036103  0.001980  0.073132 -0.077427 -0.079444  0.009012
                                 0.048359  0.002747  0.325798  0.132065  0.165217  0.011614  0.106543  0.005208  0.024369  0.057986
                                 0.041266 -0.002149 -0.006952 -0.000923 -0.001377  0.000271  0.000061 -0.000507 -0.002465  0.003434
                                 0.001968 -0.002315 -0.000131 -0.000337 -0.191913 -0.011344 -0.122064 -0.000966 -0.037371 -0.118406
                                -0.054883 -0.108482 -0.005240  0.001361 -0.427260 -0.024949 -0.219807 -0.004116 -0.011309 -0.211650
                                -0.099209 -0.164425 -0.008208  0.004973 -0.039873  0.009410  0.008300 -0.002866 -0.017167 -0.000843
                                -0.000250 -0.007798 -0.000361 -0.001034 -0.004945  0.005261 -0.001040 -0.001959 -0.000687 -0.097372
                                 0.069071  0.046402 -0.004039 -0.028990 -0.009337 -0.003626 -0.058773 -0.003420 -0.028858 -0.011976
                                 0.035800  0.001745 -0.032197 -0.002651 -0.000387  0.003586  0.001108 -0.002450  0.000901 -0.000174
                                 0.001311  0.001247  0.001962  0.000919  0.004548 -0.025248 -0.024702  0.000530 -0.015855 -0.007066
                                 0.039594 -0.001699  0.000570  0.006959  0.135611 -0.591782  0.930380  0.045582  0.057075 -0.000318
                                 0.005675 -0.000015 -0.000116  0.000323 -0.000192  0.003429 -0.003537 -0.000382  0.001929  0.004594
                                 0.004805 -0.017666 -0.019430  0.001442  0.002479 -0.002916 -0.000935  0.000940  0.001818

  17.1   2     4.0965  -13.4250  0.001670 -0.013235  0.051661 -0.070103 -0.003129  0.001233 -0.002489 -0.005418  0.007853 -0.021668
                                -0.033588 -0.008480 -0.005271  0.032323 -0.009610  0.173936  0.054413 -0.000048 -0.008832  0.000762
                                -0.002766 -0.003967  0.005898 -0.002098 -0.002125  0.007820 -0.024385 -0.031196  0.024386  0.032651
                                -0.002323 -0.129780  0.022524  0.028582 -0.008930 -0.015903  0.003926  0.067250  0.008331  0.008422
                                -0.002691 -0.001041  0.001779 -0.005461  0.000030  0.000854 -0.003280  0.000368  0.000033 -0.000288
                                 0.001272  0.000921 -0.001391  0.000412  0.005918 -0.039843 -0.022862 -0.022930 -0.013647  0.002918
                                -0.015072  0.001991 -0.028001  0.003698  0.003343 -0.086232 -0.050099 -0.025432 -0.007939  0.000993
                                -0.002237  0.005553  0.019380 -0.017055  0.001940  0.003467 -0.003590 -0.003734 -0.000749 -0.003829
                                 0.014445  0.000750  0.008119  0.001477  0.000591 -0.000215  0.005843 -0.000006  0.000413  0.012813
                                 0.013778 -0.008281 -0.008603 -0.001189 -0.007567  0.029807  0.001182  0.046505  0.007704  0.004145
                                 0.005534  0.015646 -0.000496 -0.008255 -0.000410  0.004482  0.000694 -0.000366 -0.002511  0.000714
                                -0.006702 -0.000227 -0.001899  0.000765 -0.000112  0.000312  0.000031 -0.002918  0.001392 -0.000892
                                 0.011807  0.058865 -1.026440  0.059851 -0.000202  0.000841 -0.001210 -0.001945  0.002199 -0.000001
                                 0.000026  0.000274 -0.001755  0.000423  0.000079 -0.000835 -0.000697 -0.000947  0.000362 -0.001785
                                 0.002073  0.000491 -0.001196  0.058864 -0.046461 -0.001596 -0.000351 -0.001086  0.001286

  18.1   2     4.1353  -13.3261 -0.003553  0.006621 -0.043517  0.065213  0.000029  0.002610  0.000284  0.003243  0.016498  0.002476
                                 0.021947 -0.027327  0.000995  0.004204  0.021124 -0.021125 -0.149641 -0.001124  0.000916  0.006565
                                 0.008638  0.003515 -0.005804  0.000031 -0.005719 -0.001090 -0.033162  0.019651  0.052459  0.001166
                                 0.102701  0.008679  0.004171 -0.021558 -0.045765 -0.000245 -0.049448 -0.005465  0.005387 -0.007342
                                 0.003255 -0.001018 -0.016352  0.001061  0.001660 -0.000196  0.001391  0.000068  0.000351  0.000157
                                -0.001616 -0.000716  0.000092  0.000009 -0.002019  0.005775  0.047317  0.001545  0.000257 -0.003926
                                 0.021310  0.028077  0.003131  0.000521 -0.009681  0.008479  0.030417  0.005380  0.070925  0.009991
                                 0.024112 -0.083177 -0.000052 -0.001567  0.007301 -0.002053 -0.004605 -0.000112 -0.010807 -0.000185
                                -0.000933 -0.007981 -0.000388  0.001815 -0.003715 -0.003383 -0.000469 -0.005661 -0.000007  0.012621
                                -0.009495 -0.024369 -0.000349 -0.029602 -0.000224 -0.001532 -0.033470 -0.002853 -0.000838 -0.002355
                                -0.007338 -0.000903 -0.010483 -0.000524 -0.000069  0.000673 -0.001071 -0.000254  0.000027 -0.000075
                                 0.000662 -0.001066 -0.000036 -0.000063  0.002116 -0.014547 -0.006409  0.001045 -0.016795  0.001870
                                -0.010985  0.991901  0.072533  0.229985 -0.001353  0.007051 -0.009014  0.000264  0.014170 -0.000925
                                 0.012148 -0.003314 -0.000218  0.002021  0.000708 -0.009504 -0.003510  0.000309 -0.000438  0.003211
                                 0.002942 -0.000796 -0.000232 -0.017693 -0.009293 -0.006357 -0.002918 -0.001935 -0.002752

  19.1   2     4.8192  -12.5529 -0.022367  0.244040 -0.577909  0.254960  0.004883 -0.016509  0.002748  0.082560 -0.098940  0.016469
                                 0.496703  0.142371 -0.022500 -0.738278 -0.056936  0.005852  0.323779  0.004249 -0.001780 -0.025985
                                 0.021561  0.062366 -0.092206  0.000118  0.028769 -0.006112  0.282532  0.391675 -0.078138  0.002601
                                 0.096991 -0.023254  0.059695 -0.204157  0.335902  0.002154 -0.084697  0.024785 -0.028589 -0.031655
                                 0.001631 -0.000267 -0.012746 -0.002344  0.012789 -0.000283  0.061538 -0.000324 -0.009464  0.001719
                                -0.012160 -0.028574  0.002067 -0.000839 -0.107452  0.009501  0.163102  0.004035  0.170377 -0.017003
                                 0.091814  0.048308  0.006203  0.003629 -0.004203 -0.012440  0.102715  0.004389  0.018198  0.023443
                                -0.117291 -0.047798  0.012892  0.000358 -0.035695 -0.018103  0.030945 -0.000740  0.002388  0.000009
                                 0.001355 -0.021081  0.000783 -0.005829 -0.020675 -0.006508 -0.000724 -0.000606 -0.001148 -0.159873
                                -0.132987 -0.060799 -0.002417 -0.059138 -0.001922  0.000173  0.027018  0.009554 -0.105687 -0.023399
                                -0.092673  0.003651 -0.001109  0.002254 -0.001778  0.018327 -0.000780 -0.007575  0.003270 -0.001200
                                 0.010146 -0.001189  0.005701  0.003997  0.010892 -0.080096 -0.050827 -0.001153 -0.032877 -0.078683
                                 0.169732  0.151601 -0.059300 -0.662780  0.008886 -0.069831  0.047731  0.001247 -0.012591 -0.000779
                                 0.008993 -0.001743 -0.000425  0.000069 -0.000677  0.006015  0.001409 -0.000777  0.001332  0.001402
                                 0.002068 -0.000588 -0.000710  0.074306  0.028562 -0.001347 -0.000773  0.000284  0.001677

  20.1   2     5.0692  -11.4517  0.066722 -0.145663  0.194397  0.751156  0.061393  0.023200 -0.004146 -0.119321  0.120069 -0.024568
                                -0.647642 -0.312865  0.043253  1.448422  0.764639 -0.054933 -2.861500 -0.010722  0.002707  0.049840
                                -0.020313 -0.068828  0.066796  0.000405 -0.013434  0.006873 -0.271428 -0.465297  0.159804 -0.001363
                                -0.109022  0.027488 -0.393874  0.027288 -1.244243  0.000655  0.267701 -0.049362 -0.041034 -0.062030
                                -0.065341  0.000628  0.000125  0.004745 -0.011912  0.000196 -0.084861  0.000363  0.006046 -0.001223
                                 0.012308  0.033797 -0.002211  0.000755 -0.009610 -0.005513  0.175458 -0.001968 -0.004615 -0.045586
                                 0.116278 -0.090527 -0.010434 -0.002805 -0.282970  0.042736  0.634491  0.002506  0.430568 -0.168165
                                 0.634980  0.033551 -0.019550  0.001841  0.029797  0.013466  0.013166  0.000428 -0.012459 -0.000274
                                -0.001486  0.007191  0.001963 -0.000549  0.034387  0.006666  0.001436 -0.000884  0.000858  0.127130
                                 0.087341  0.151212  0.000963  0.007364 -0.000274  0.008523 -0.035640 -0.014198  0.088544  0.067742
                                 0.182764 -0.002018 -0.033716 -0.001092  0.003673 -0.036712  0.002138  0.016194 -0.007885  0.002341
                                -0.019519  0.003095 -0.012418 -0.009616 -0.015630  0.109920  0.077458  0.002447  0.060556 -0.144925
                                 0.908559  0.157338  0.002863 -0.631867 -0.011741  0.084673 -0.069565 -0.001579  0.025749  0.001261
                                -0.014694  0.006562  0.001118  0.004934  0.000326 -0.000440 -0.004778  0.001469  0.002711 -0.004013
                                -0.004699 -0.007507 -0.007671 -0.076832 -0.017528 -0.008698 -0.008349  0.002557  0.000404

  21.1   2     6.4723  -12.2508 -0.625048 -1.089844 -0.075970  0.413055  0.022608  0.002567  0.002306  0.208945 -0.018751  0.007877
                                 0.900879 -0.079834 -0.009456 -0.616350  0.613397  0.024422 -0.541798 -0.008854 -0.002067 -0.019416
                                 0.104187 -0.036854  0.066685  0.004728 -0.074482 -0.002749 -0.146995 -0.225082 -0.138428  0.007338
                                -0.103952 -0.011810 -0.411448 -0.026268  0.047238 -0.002459  0.194899  0.012306  0.015835 -0.060136
                                -0.056052  0.001215 -0.024704 -0.002346 -0.032079 -0.000182 -0.037119  0.003437  0.121883 -0.000704
                                 0.061940  0.046792 -0.000909 -0.000510  0.024138 -0.003668  0.410934 -0.013741 -0.285709 -0.085015
                                 0.165397 -0.035671  0.007712 -0.005815 -0.211766 -0.007109  0.270371 -0.003525  0.086586 -0.125559
                                 0.098763 -0.034553 -0.001035  0.002531  0.072538 -0.021753  0.016731  0.002608 -0.032336  0.000087
                                -0.000639 -0.015301 -0.000172 -0.010141  0.007531  0.008805  0.000318 -0.008849 -0.001585  0.055526
                                 0.055796  0.048139 -0.000773  0.104067 -0.002761  0.001264  0.014995  0.012083  0.088735 -0.293734
                                 0.013191 -0.009472 -0.026794 -0.006634  0.000574 -0.005425  0.001687  0.005185 -0.000583  0.000323
                                -0.002274  0.001893 -0.003883 -0.000287 -0.017011  0.125995  0.097544  0.000925  0.031875  0.002138
                                -0.027031 -0.053314 -0.012694 -0.031136 -0.006264  0.037845 -0.039815 -0.003281 -0.031030  0.001034
                                -0.008254  0.004632  0.000291 -0.003816 -0.000040  0.000609  0.000471 -0.000193 -0.003653 -0.005212
                                -0.005339 -0.001423 -0.002620  0.051648  0.018690 -0.004479 -0.004237  0.003667  0.004287

  22.1   2     6.5520  -10.2017 -0.075281  0.003947 -0.200808 -0.082663 -0.008023 -0.093599 -0.003739  0.029787 -0.355779 -0.010771
                                 0.229087  0.502394  0.004150 -0.329251 -1.194229 -0.019444 -0.161850  0.027328  0.001381  0.002723
                                -0.133137 -0.126882  0.115251 -0.000689  0.141181  0.008151 -0.159753 -0.161240  0.302072 -0.006426
                                 0.128881  0.010181  0.254564  0.026868 -0.161147 -0.017907 -0.597616 -0.021295 -0.009406  0.008284
                                 0.026091  0.002494  0.083175  0.003204 -0.069572 -0.001267 -0.050475 -0.002142  0.010844 -0.037487
                                 0.082815  0.062651  0.001731  0.006003  0.225132  0.005358 -0.036129  0.007068  0.217003  0.131947
                                -0.042671 -0.402782 -0.021249 -0.022238  0.361435  0.008081 -0.025038  0.002021  0.096571  0.247214
                                 0.049998  0.062954 -0.002160 -0.004975 -0.059764 -0.026534  0.018909  0.001048  0.076707 -0.000223
                                 0.001120  0.050667  0.002930 -0.018686  0.051918  0.023535  0.003583  0.002376  0.004524 -0.074274
                                 0.087451 -0.354543  0.001902  0.081449  0.009529  0.002547 -0.292923 -0.021795 -0.008070  0.186508
                                -0.051550  0.006120  0.104544 -0.014823 -0.000072  0.000534 -0.003375 -0.000720 -0.000983  0.000000
                                -0.000266 -0.003671 -0.000009 -0.001142  0.011974 -0.113121 -0.051217 -0.001915 -0.058682  0.004592
                                -0.042479  0.107836  0.006063  0.060702 -0.014994  0.119083 -0.086341 -0.002272  0.027897 -0.001596
                                 0.012652 -0.005898 -0.000484  0.004197  0.001322 -0.008860 -0.006997  0.001047 -0.001841  0.010530
                                 0.010954 -0.003621 -0.003286 -0.006166  0.000489 -0.001683 -0.002045 -0.008957 -0.009997

  23.1   2     7.0637  -10.2373 -0.652175 -1.532265  0.506121  0.743327  0.051312 -0.037484  0.002073  0.146521 -0.128648 -0.007217
                                 0.342779  0.090331  0.035350  0.588574 -0.118012  0.002047 -1.412924  0.007412 -0.001964 -0.001481
                                 0.261938  0.353401  0.020852 -0.002404  0.093558 -0.003198 -0.007078  0.198705 -0.785927 -0.006892
                                 0.174502 -0.013333 -0.295399 -0.122816 -0.423537 -0.011771 -0.147611 -0.003210 -0.077169 -0.093032
                                -0.016528  0.001398  0.011451 -0.001704 -0.046439  0.001619  0.193082 -0.003840 -0.029834  0.032727
                                -0.180692 -0.006675  0.000797  0.008332  0.265616 -0.011038 -0.239518  0.014466  0.145806 -0.076350
                                 0.450829 -0.190304 -0.008342 -0.023002  0.000850  0.007729  0.608961 -0.006554  0.195383  0.045529
                                 0.207232 -0.017445 -0.003914 -0.000705  0.043494  0.057647  0.067414  0.001163  0.074049  0.000470
                                -0.000526 -0.033971 -0.001006  0.034604 -0.050274 -0.042323 -0.000496  0.016860 -0.000205  0.042499
                                -0.180656  0.205538  0.008250  0.189159  0.007728  0.016005 -0.275303 -0.000628  0.000260  0.103585
                                 0.288770  0.015607 -0.041894 -0.018996  0.000974 -0.009123 -0.001303  0.007569  0.001259  0.000587
                                -0.004015 -0.001204 -0.005681  0.001062 -0.004010  0.031119  0.029785 -0.001272  0.003721 -0.011484
                                 0.086202  0.055709 -0.014541 -0.097349 -0.001379  0.046886 -0.010757  0.000134  0.042873 -0.000174
                                 0.000346 -0.001611  0.000043 -0.002736  0.000969 -0.005086 -0.002729  0.000796 -0.008639 -0.000185
                                -0.000761  0.007881  0.007236  0.044398  0.004106  0.001248 -0.000207 -0.002442 -0.002432

  24.1   2     7.4662   -9.1645 -0.015705 -0.054789  0.036799  0.037855  0.001829 -0.004804  0.147265  0.002664 -0.024328  0.778106
                                -0.003213  0.022882 -0.725772  0.025385  0.022980 -0.882061  0.017759  0.000051  0.005545 -0.001710
                                 0.007803  0.010639  0.000651  0.021002  0.007172 -0.154389 -0.016353 -0.005447 -0.036655  0.090895
                                 0.020607 -0.548217 -0.019015 -0.014656  0.007069  0.033039 -0.006282 -0.148943 -0.001972 -0.003656
                                -0.003036 -0.011024 -0.001261  0.050057 -0.001575 -0.115601 -0.003869 -0.015065  0.004340  0.003052
                                 0.001081 -0.005839  0.304159 -0.066830  0.004852  0.646387  0.008455  0.158135 -0.018164 -0.012002
                                -0.021364 -0.004007 -0.507984  0.152233 -0.011064  0.254716  0.000504  0.140766 -0.001631 -0.001201
                                -0.001603 -0.009640  0.262819 -0.026427  0.002195  0.002260 -0.003176  0.001736  0.003704  0.002770
                                -0.020642 -0.002894  0.107335  0.001854 -0.000709  0.001239 -0.006078  0.000175 -0.029778  0.005089
                                 0.004085  0.035451 -0.005640  0.011130 -0.044796  0.248410 -0.012035 -0.255858  0.003664 -0.001160
                                -0.015051 -0.005126 -0.004189  0.078796 -0.000280  0.010862 -0.000499  0.001740  0.001822  0.000613
                                -0.010340  0.000173 -0.001456 -0.000464 -0.000603  0.003966  0.003772  0.009548  0.000134 -0.000133
                                -0.002315  0.001078  0.054767 -0.006504 -0.000304  0.003469 -0.002787  0.010302  0.000619 -0.000038
                                 0.000413 -0.000062 -0.001478 -0.000338  0.000001 -0.000690  0.000319 -0.001269  0.000388 -0.003065
                                 0.002556  0.000801  0.000514 -0.010092  0.014019 -0.001629  0.000191 -0.002477  0.002504

  25.1   2     7.5354   -9.6309  0.506976  0.791820 -0.013092  0.362122  0.018872  0.002317  0.002668 -0.059170 -0.019534  0.008938
                                -0.109088  0.100028 -0.002071 -0.167144 -0.081863 -0.003995 -0.168449  0.007382 -0.001728 -0.029554
                                -0.221777  0.115860 -0.233032 -0.010855  0.027274 -0.006487 -0.623460  0.402730 -0.215883 -0.032589
                                -0.059082 -0.016035 -0.337504 -0.135441  0.257233 -0.012339 -0.197062  0.010446  0.044934 -0.040305
                                -0.098581  0.003555  0.036942 -0.002492 -0.097784  0.000763  0.003257 -0.001753  0.188924  0.032058
                                -0.189315  0.087677  0.002356  0.015351  0.316751  0.005475  0.459364 -0.006788 -0.522838 -0.035742
                                 0.206526 -0.428448  0.008766 -0.038119 -0.028030  0.001160  0.134251  0.001162  0.126839  0.027772
                                -0.011744  0.022941  0.004118  0.004366  0.014245  0.030842 -0.033532 -0.001184  0.000158 -0.000030
                                 0.000589  0.024652 -0.000561  0.020107  0.028998 -0.037096 -0.000357  0.009774  0.003137  0.135738
                                -0.224040  0.299992  0.004473  0.196038  0.019716  0.007464 -0.279654  0.014241  0.128956 -0.153263
                                -0.028563 -0.007611  0.035702 -0.019567 -0.000154  0.002845 -0.000708  0.000396  0.002240 -0.000169
                                 0.002022 -0.000894  0.000156  0.002545 -0.015378  0.093680  0.109407 -0.000579 -0.006044  0.028576
                                -0.219299 -0.031454 -0.007188  0.121305 -0.017723  0.125841 -0.114815 -0.006878 -0.033547  0.000405
                                -0.001600  0.004594 -0.000095 -0.004130  0.001135 -0.005841 -0.006905  0.000280 -0.010041  0.003971
                                 0.003862 -0.007482 -0.009403  0.064609  0.028023 -0.011595 -0.010912  0.001989  0.003021

  26.1   2     7.7995   -9.7452  0.005469  0.010134  0.001721 -0.009783 -0.000730  0.031600  0.001896  0.004589  0.143624  0.003298
                                 0.024682 -0.110379  0.007277 -0.025025 -0.093881 -0.000415 -0.018993 -0.001285 -0.000193  0.000156
                                -0.012203  0.018670 -0.009755  0.405238 -0.028281  0.071331 -0.017206  0.041545 -0.021831  0.869227
                                -0.079577  0.147004  0.004661 -0.000724  0.006582 -0.056040  0.006793 -0.011045  0.001040  0.000966
                                 0.000517 -0.000977 -0.000412  0.000535 -0.008011  0.000403  0.014865  0.099012  0.001424 -0.005746
                                -0.017847  0.037543 -0.099757 -0.322048  0.053917 -0.002170 -0.012651 -0.114227  0.008578  0.048178
                                 0.028085 -0.042076  0.112372  0.384336  0.030333  0.001105  0.015003  0.028611  0.000165  0.008886
                                -0.003061  0.037384 -0.028674 -0.098186 -0.003352  0.002725  0.005466  0.091583 -0.011808  0.037529
                                 0.006977  0.011344 -0.025123  0.004817 -0.005925 -0.004084  0.044118 -0.001839 -0.062050  0.009388
                                -0.022431 -0.005266 -0.124820 -0.005743 -0.318151 -0.051557 -0.008427  0.004089  0.006034  0.000649
                                 0.006207 -0.034926  0.023254  0.010873  0.000003  0.000000  0.000822  0.000014  0.000296 -0.000028
                                 0.000272 -0.000120  0.000108 -0.000142  0.000142 -0.001309 -0.001534  0.014091 -0.000237  0.000203
                                -0.001013  0.000010  0.001326  0.001486 -0.000388  0.002143 -0.000996 -0.019190  0.000374  0.000011
                                -0.001303 -0.000191 -0.000409  0.000367  0.000048  0.001580 -0.000834  0.000431 -0.001812 -0.006000
                                 0.004251  0.006234 -0.004691  0.001089 -0.000788 -0.006814  0.003224  0.006015 -0.003980

  27.1   2     7.8471   -9.7562 -0.011599 -0.022110 -0.027418  0.094291  0.005987 -0.281029 -0.008258 -0.047676 -1.289408 -0.038204
                                -0.226441  1.089070  0.034207  0.227801  0.589812  0.011663  0.006502  0.011962  0.000545  0.000941
                                -0.073883  0.001025  0.074619  0.044432  0.233955  0.015558 -0.232385  0.002358  0.197591  0.099232
                                 0.674854  0.038341  0.027171 -0.025380 -0.083313 -0.011149 -0.186236 -0.007631 -0.003381 -0.009878
                                -0.008405 -0.000133  0.003560  0.000342 -0.005392  0.003570 -0.111855  0.009150  0.101023  0.052425
                                 0.012519 -0.250350 -0.020060 -0.036622 -0.276678 -0.020399  0.085895 -0.007513 -0.129759 -0.331783
                                -0.051438  0.131921  0.019356  0.046787 -0.240522 -0.001127 -0.078560  0.000918  0.080441 -0.039801
                                 0.011103 -0.296114 -0.012061 -0.015435 -0.035095 -0.002740 -0.041709  0.010260  0.081389  0.005184
                                 0.002484 -0.079904 -0.006101 -0.005667  0.075787  0.007644  0.008016  0.023711 -0.006518 -0.032830
                                -0.006802 -0.021774 -0.011484  0.113523 -0.036053 -0.012495 -0.083197 -0.001417  0.031091  0.079121
                                -0.026196  0.006924 -0.092147  0.004956  0.000022 -0.000440 -0.003116 -0.000047 -0.000518  0.000044
                                -0.000541 -0.003293 -0.000433 -0.000618 -0.004452  0.011626  0.037297  0.001055 -0.012943  0.000546
                                -0.009902  0.025609 -0.000025 -0.000448  0.006166 -0.020447  0.040578  0.001132  0.027759 -0.000669
                                 0.016957  0.000209 -0.000481 -0.002936  0.000512 -0.014169 -0.000381  0.000266  0.006467  0.009492
                                 0.010251 -0.003566 -0.003438  0.002777  0.000609 -0.001331  0.001489 -0.007277 -0.010591

  28.1   2     8.3012   -9.0539 -0.163814 -0.462171  0.502414 -0.521963 -0.032611 -0.028546 -0.001033 -0.003769 -0.060035 -0.001604
                                -0.099629 -0.087420 -0.006796  0.087091  0.014270  0.014100  0.680969 -0.006948  0.002645  0.028511
                                -0.409413  0.262563  0.168822 -0.020817 -0.148938  0.000314 -0.917296  0.381549 -0.055251 -0.039778
                                -0.182139 -0.001292  0.571453  0.082033 -0.049244  0.019484  0.186577 -0.005438 -0.013645  0.048404
                                 0.106019 -0.003264 -0.035502  0.003501 -0.067377 -0.003760  0.016895 -0.004462  0.189617  0.028982
                                -0.231005  0.067245  0.008831  0.009745 -0.227790  0.006622 -0.637208 -0.000017  0.055211 -0.009764
                                 0.102567  0.349054 -0.021087  0.014305  0.001547 -0.013240 -0.250934  0.000722 -0.039686  0.005509
                                -0.207628  0.003184  0.001673  0.003501 -0.149601  0.082991  0.012710 -0.009021 -0.091240  0.000148
                                -0.001846  0.034181  0.001956  0.035220  0.066921 -0.033853 -0.003704  0.012204  0.002816  0.305768
                                -0.176252 -0.300246 -0.001766 -0.218026  0.012129  0.004433  0.411955 -0.014468  0.085122  0.327150
                                 0.028112 -0.000768  0.007868  0.025887 -0.000597  0.007758 -0.000507 -0.002330  0.004173 -0.000447
                                 0.004580 -0.000423  0.002285  0.004012  0.009174 -0.087397 -0.053119  0.000426 -0.013787 -0.023307
                                 0.158256  0.032110  0.007243 -0.116245  0.005018 -0.081080  0.025910  0.000360 -0.022269 -0.000470
                                 0.012555  0.000449 -0.000109  0.001255 -0.000918  0.012361  0.001193 -0.000574  0.003622  0.002374
                                 0.002616 -0.003614 -0.003026 -0.068500 -0.025922  0.000833  0.003134  0.001812  0.002841

  29.1   2     8.7628   -9.3530 -0.438294 -0.650071 -0.197641  0.125490  0.017284  0.005949 -0.243173 -0.002792  0.080992 -0.865848
                                -0.323116 -0.203640  0.213234  1.021835  0.123783  0.595093 -0.617417 -0.002088  0.004562  0.012528
                                 0.013174  0.113156  0.227357  0.011186 -0.037052 -0.070353 -0.108400  0.025035  0.618492  0.013584
                                -0.165211 -0.080011 -0.095649 -0.033382 -0.282897 -0.005988  0.047456  0.020646  0.007159  0.011688
                                -0.056952  0.001661  0.016819 -0.005904 -0.056057 -0.184539 -0.257791 -0.012945  0.119050 -0.023670
                                 0.149186  0.115554  0.155803 -0.036902  0.056418 -0.213979  0.289567 -0.116441 -0.093756  0.033406
                                -0.161725 -0.144160 -0.083040 -0.005175 -0.054250 -0.240283  0.023663 -0.098760  0.108273 -0.037618
                                 0.182554  0.055241 -0.103481 -0.000897 -0.009020  0.010587 -0.080003  0.002380 -0.027077  0.005528
                                -0.032810  0.048897  0.019413  0.005342  0.042633  0.044068 -0.007271 -0.007769 -0.007140  0.081813
                                -0.012574  0.078018 -0.004262  0.014987 -0.001773  0.019658 -0.033582  0.081635  0.031541  0.037185
                                -0.058205  0.013261  0.021458 -0.013933  0.000566 -0.005869  0.000896  0.001335 -0.004113  0.000748
                                -0.007939  0.000957 -0.000647 -0.003871 -0.002899  0.023041  0.015647  0.000474  0.009087 -0.001923
                                 0.083720 -0.014351  0.003642  0.067232 -0.002390  0.021087 -0.014777 -0.000436  0.001025  0.000464
                                -0.007250  0.002712  0.000071  0.003128  0.000262 -0.002228 -0.002911  0.000205  0.001533 -0.000487
                                 0.000914 -0.005968 -0.005158 -0.034408 -0.003701 -0.005761 -0.004750  0.001334  0.001682

  30.1   2     8.7813   -9.6888 -0.341599 -0.501881 -0.156831  0.081264  0.012576 -0.013158  0.308489 -0.011677  0.001735  1.089202
                                -0.285498 -0.149823 -0.227918  0.801060  0.142567 -0.829549 -0.439821 -0.001593 -0.003283  0.010439
                                 0.011006  0.082029  0.177821 -0.021000 -0.036575  0.094009 -0.077036  0.007140  0.494185 -0.033053
                                -0.140508  0.140543 -0.068947 -0.021664 -0.219457  0.009443  0.044182 -0.054234  0.006971  0.011016
                                -0.043894 -0.001146  0.012275  0.008875 -0.046335  0.246663 -0.193892  0.017333  0.085413 -0.033216
                                 0.109343  0.101737 -0.217330  0.050731  0.020254  0.266760  0.216551  0.148299 -0.076524  0.025156
                                -0.141296 -0.114474  0.131738  0.003069 -0.058121  0.347140 -0.001312  0.135389  0.076208 -0.040074
                                 0.135813  0.037643  0.120869  0.002840 -0.007213  0.008802 -0.061742 -0.005698 -0.023484 -0.007814
                                 0.043975  0.040262 -0.031726  0.004669  0.032038  0.032625  0.009827 -0.007853  0.012377  0.060981
                                -0.002824  0.060791  0.008607  0.009934  0.008998 -0.031934 -0.015067 -0.098429  0.024140  0.026860
                                -0.053032 -0.020716  0.018770  0.019877  0.000851 -0.010065  0.000622 -0.000435 -0.002151  0.000138
                                -0.000308  0.000860 -0.000292 -0.003667 -0.002087  0.017295  0.010733  0.000779  0.007619 -0.001997
                                 0.069884 -0.011697  0.013554  0.050761 -0.001825  0.015743 -0.011037 -0.000277  0.000590  0.000375
                                -0.005883  0.002098  0.000645  0.002593  0.000176 -0.001279 -0.002165  0.000750  0.001388  0.000936
                                -0.000784 -0.003918 -0.004907 -0.026738 -0.004259 -0.003677 -0.004413  0.002379  0.000163

  31.1   2     9.1087   -9.8109 -0.003463  0.031863 -0.022921 -0.127058 -0.007835  0.319569  0.012872  0.028903  1.040776  0.043167
                                 0.076436  0.050980 -0.001498  0.032019 -0.952178 -0.036844  0.029865  0.003557  0.000832  0.005379
                                -0.136898  0.010097  0.092570 -0.005369  0.176167  0.008417 -0.210290  0.044082  0.202332 -0.011278
                                 0.302745  0.015985  0.187010  0.012977 -0.055497 -0.001294 -0.186687 -0.008451 -0.006390  0.015857
                                 0.023607  0.000205  0.028876  0.001637  0.139658  0.017849 -0.153287 -0.005397  0.192953  0.209578
                                 0.012680 -0.300075 -0.014641  0.000261  0.254908  0.007088 -0.040933  0.012269  0.065389  0.068695
                                -0.029411  0.129305  0.001899 -0.002930  0.348398  0.015280 -0.059307  0.005715  0.043417  0.202878
                                -0.005129  0.083417  0.003195 -0.001165 -0.060180  0.005912 -0.031356 -0.001525  0.043292 -0.000467
                                 0.003012 -0.040182 -0.002570 -0.008527  0.068669  0.009769  0.000768  0.033787  0.000956  0.030217
                                -0.008377 -0.163742  0.001430 -0.064855  0.004721 -0.003431 -0.126236 -0.011838  0.008470  0.143820
                                -0.033485  0.003173 -0.010891  0.000727 -0.000173  0.001683 -0.002410 -0.001476  0.000093 -0.000104
                                 0.000790 -0.002464  0.000882 -0.000026  0.002559 -0.038600 -0.009186 -0.000551 -0.024331 -0.000874
                                 0.004473  0.036734  0.003803  0.010087  0.001914 -0.004057  0.012720  0.001497  0.018899 -0.000556
                                 0.009271 -0.001244 -0.000236  0.000690  0.000132 -0.003822 -0.001166  0.000198  0.002806  0.006560
                                 0.006513 -0.004365 -0.003703 -0.016270 -0.004798  0.001415  0.001925 -0.004636 -0.005390

  32.1   2    10.5469   -8.4964  0.037658  0.054450  0.005728  0.029667  0.001659 -0.026106  0.000766  0.014847 -0.075662  0.002556
                                 0.066594 -0.073115 -0.002411 -0.061900  0.285439  0.007189  0.014187 -0.001137 -0.000144 -0.001415
                                 0.004452 -0.008337 -0.007753 -0.000761 -0.006335 -0.000069  0.001741 -0.008064 -0.008098 -0.000018
                                 0.025019  0.000045 -0.023523 -0.006352  0.005045  0.000124  0.013012  0.000633  0.001422 -0.003177
                                -0.005465 -0.000026 -0.009110 -0.000104 -0.794232  0.032274 -0.013881 -0.037716 -0.201111  1.069260
                                 0.228394 -0.014334 -0.005169 -0.019264  0.086290 -0.005739  0.020036  0.005462  0.021378 -0.191754
                                -0.026571 -0.010296 -0.000398  0.002318 -0.174779 -0.001592 -0.003836 -0.003717 -0.017583  0.010027
                                 0.009689 -0.057056 -0.001028 -0.001148  0.040892 -0.002809 -0.004092 -0.000080 -0.078593  0.002169
                                 0.003801 -0.008266 -0.001311 -0.032366 -0.037660  0.039314 -0.003765  0.105353 -0.003616  0.013067
                                 0.000805 -0.002999 -0.000555 -0.030488  0.000567  0.000970 -0.011880 -0.000944 -0.007933 -0.029113
                                 0.011481 -0.001575  0.025676 -0.001678  0.000004 -0.000089 -0.003448  0.000030 -0.000733  0.000068
                                -0.000841 -0.003149 -0.000370 -0.000623 -0.000177 -0.001181  0.010816  0.000054  0.002790  0.000292
                                -0.003461 -0.001992 -0.000618 -0.001654 -0.000576  0.005268  0.006058  0.000356  0.001602  0.000026
                                 0.001113  0.001782  0.000037 -0.000299 -0.000041 -0.001758  0.002202  0.000018  0.001368 -0.000450
                                -0.000264  0.004280  0.006090  0.003454  0.001208 -0.004256 -0.004685  0.000259 -0.000124

  33.1   2    10.5482   -8.4900 -0.005861 -0.010683 -0.005119  0.019178  0.001362  0.001077  0.024250 -0.002530  0.003683  0.069916
                                -0.011311  0.002034  0.004395  0.011528 -0.013521  0.010205 -0.006758  0.000180  0.002953  0.000252
                                -0.001293  0.002616  0.000787 -0.002209 -0.000162  0.009050 -0.011556  0.005366  0.000344 -0.001345
                                -0.004099 -0.001844 -0.004718 -0.007372 -0.006863  0.000529 -0.000075 -0.005886 -0.001003 -0.001326
                                -0.002110 -0.000208  0.000462  0.002799 -0.026240 -0.808537  0.002015  1.074288 -0.016815  0.041530
                                 0.012577 -0.005930  0.020947  0.217807  0.007220  0.132442  0.000652 -0.170169 -0.000007 -0.005562
                                -0.003081  0.001189 -0.024722 -0.031285  0.003990 -0.069310  0.001341  0.068843  0.001710  0.005982
                                 0.002333  0.002028  0.007706  0.012946  0.001697 -0.002569  0.000409 -0.041670 -0.001766  0.013367
                                -0.081983 -0.000806  0.005545  0.001612 -0.002490  0.002179  0.106190  0.004817  0.038737  0.005328
                                -0.003787  0.002550 -0.013784  0.000803  0.004224 -0.021949  0.000485 -0.009196  0.001947  0.000989
                                -0.000332  0.035646  0.002466  0.015284 -0.000683  0.011053 -0.000079 -0.000218 -0.000280  0.000883
                                -0.010673  0.000398 -0.002503  0.000223 -0.000029 -0.000069  0.000492 -0.002824  0.000464 -0.000028
                                 0.000553  0.000270  0.000312  0.000195  0.000043 -0.000643 -0.001164 -0.001560 -0.000490 -0.000009
                                 0.000147 -0.000098 -0.000855  0.000018  0.000008 -0.000407  0.000126 -0.001047  0.000149 -0.001701
                                 0.001903 -0.008002  0.006323 -0.001077  0.000560 -0.006320  0.006093 -0.001781  0.002002

  34.1   2    10.9333   -7.8981  0.711744  1.142562  0.170435 -0.207052 -0.020235 -0.022534  0.003116  0.225087 -0.114116  0.014533
                                 0.998595  0.158312 -0.015723 -0.930778 -0.151965  0.011570  0.299272  0.002811 -0.000284 -0.012576
                                -0.180258 -0.146166 -0.044869 -0.001514 -0.016608  0.002489 -0.182668 -0.032131 -0.003395 -0.003596
                                -0.004571 -0.001481  0.137389  0.014683  0.234921  0.001308 -0.048116  0.007396  0.013499  0.023660
                                 0.016832 -0.000340  0.001365 -0.000334  0.082886  0.013960 -0.524423  0.019916 -0.035354 -0.208469
                                 0.870615  0.083354 -0.037347 -0.024285 -0.063763  0.001607  0.168890 -0.007140  0.050449  0.037258
                                -0.065950  0.034804  0.003649  0.004170  0.064490 -0.008145 -0.070609  0.001769 -0.027135  0.021612
                                -0.033775 -0.003309  0.001323 -0.001297 -0.034208 -0.035175 -0.120963 -0.000716  0.002506 -0.000573
                                 0.003861  0.028059 -0.008145 -0.011504 -0.002254  0.146107  0.003115 -0.036693 -0.003104  0.008412
                                 0.012715 -0.261803 -0.001322 -0.016886  0.001055 -0.002173  0.078653 -0.005342  0.014004 -0.048784
                                -0.025293 -0.003084  0.007922  0.001105 -0.000634  0.006169  0.000244 -0.003510 -0.001278 -0.000419
                                 0.003311  0.000012  0.002739 -0.000733  0.001627 -0.019621 -0.008261 -0.000323 -0.010256  0.004331
                                -0.067124 -0.000069 -0.002099  0.003459 -0.001687 -0.000218 -0.010142 -0.000858 -0.012778 -0.000244
                                 0.001051 -0.001044 -0.000185  0.000455 -0.000232 -0.001269  0.000914 -0.000227  0.002346  0.000897
                                 0.001267 -0.001393 -0.001050  0.015735  0.007834  0.001231  0.001655 -0.000935 -0.001010

  35.1   2    11.1240   -7.8109  0.003028  0.005233 -0.000300  0.000124  0.000169 -0.000363  0.000554  0.000817 -0.001712  0.001647
                                 0.003354  0.005167  0.000276 -0.004116 -0.015616  0.001477  0.006776  0.000491  0.000034 -0.000136
                                -0.004358  0.003287 -0.000691  0.078545 -0.001947  0.015278 -0.006655  0.008023 -0.001891  0.147422
                                -0.006341  0.029791  0.003580 -0.002923  0.000369 -0.050524 -0.002038 -0.009477 -0.001561  0.000953
                                 0.000079  0.018922  0.000826  0.003428  0.021514 -0.005962 -0.014864 -0.293344 -0.033302  0.008026
                                 0.053827 -0.037011  0.301043  0.933569 -0.001623  0.000375 -0.000012  0.037389  0.004914  0.000813
                                -0.007356  0.004265 -0.037955 -0.119638  0.007699 -0.001058 -0.003226 -0.014406 -0.002891  0.003283
                                 0.001339  0.000015  0.014099  0.045425 -0.001581 -0.000573 -0.003616  0.015824  0.003820 -0.004683
                                -0.000978 -0.007755  0.067318 -0.000454 -0.004545  0.010028 -0.055171  0.002394  0.157149  0.002124
                                -0.004598 -0.001764 -0.040550  0.003578 -0.055540 -0.011097 -0.000937  0.012826 -0.000222  0.000216
                                 0.002385 -0.022415  0.003002  0.030899 -0.000011  0.000127  0.000081 -0.000107 -0.000074  0.000009
                                -0.000086  0.000002 -0.000059  0.000065  0.000099 -0.000721 -0.000370 -0.000292 -0.000383  0.000038
                                -0.000518  0.000186  0.000695  0.000325 -0.000029  0.000367 -0.000578  0.000003 -0.000201 -0.000001
                                -0.000031 -0.000082  0.000991  0.000040 -0.000025 -0.000538  0.000326 -0.001100  0.000443  0.002227
                                -0.002038 -0.003050  0.002681 -0.000124  0.000214  0.003913 -0.002264 -0.002139  0.001995

  36.1   2    11.3324   -7.5943  0.476182  0.716807  0.111995  0.113436  0.001874 -0.026844  0.003173  0.167317 -0.117842  0.011745
                                 0.724489  0.094154 -0.008024 -0.530468  0.024749  0.010123 -0.272300  0.001740 -0.000527 -0.013499
                                 0.017487 -0.209162 -0.049626  0.006503  0.016397  0.004577  0.058258 -0.282764 -0.058089  0.010509
                                 0.030901  0.003497 -0.160168  0.030216  0.098037 -0.007077 -0.059358  0.002522  0.035747 -0.031012
                                -0.026669  0.002077  0.011842 -0.000010 -0.360743 -0.019904 -0.217731 -0.002550  0.855668  0.076537
                                -0.466750  0.391409  0.030635  0.041720  0.065325  0.002079  0.258407 -0.004157 -0.140518 -0.020744
                                 0.136563 -0.119710 -0.002244 -0.010485 -0.032330 -0.004821  0.142005 -0.001392  0.103804  0.000303
                                 0.024006  0.004929  0.001349  0.001841  0.035613 -0.027325 -0.043825  0.001735 -0.061037  0.000167
                                -0.003097  0.085238  0.007323 -0.022805  0.137395 -0.083805  0.000977  0.011995  0.007364 -0.061853
                                 0.122910 -0.076803 -0.002397  0.015296 -0.002829 -0.004421 -0.017762  0.001953  0.020111 -0.072614
                                -0.033273 -0.003898  0.010220 -0.003332  0.000076 -0.000594 -0.000247  0.002630  0.001376  0.000040
                                -0.000030 -0.000178 -0.002343  0.001452 -0.003151  0.022192  0.024233  0.000133 -0.003631  0.005393
                                -0.056483 -0.005896 -0.003383  0.011722 -0.003784  0.029742 -0.025681 -0.001771 -0.012247  0.000142
                                 0.001876  0.002802 -0.000011 -0.001228  0.000323  0.001085 -0.003417 -0.000001 -0.003647  0.001286
                                 0.001330 -0.005532 -0.006730  0.028144  0.012559 -0.006751 -0.006234  0.000835  0.001499

  37.1   2    11.5630   -7.3416 -0.007723 -0.013589 -0.001563  0.007535  0.000467 -0.002140  0.108033 -0.005489 -0.007043  0.387293
                                -0.023977 -0.001599 -0.091462  0.017297  0.011457 -0.242919  0.010150 -0.000281  0.004605  0.000296
                                -0.000292  0.005503 -0.001196 -0.019862 -0.003051  0.102574 -0.001810  0.008858 -0.007312 -0.029358
                                -0.004689  0.154711  0.000467 -0.006337 -0.003717  0.018124  0.004232 -0.091156 -0.001231  0.000359
                                -0.000547 -0.006234 -0.001313  0.030378  0.016559 -0.580688 -0.038269 -0.215321  0.008252  0.000039
                                 0.040292 -0.022680  1.028182 -0.271720 -0.006192  0.194858 -0.002282  0.061884 -0.002098 -0.001788
                                -0.011919  0.005663 -0.163535  0.050609 -0.003771  0.048465 -0.006825  0.032238 -0.001242 -0.001465
                                 0.000491 -0.003354  0.098008 -0.014389 -0.001563 -0.001456 -0.010396  0.005555  0.000785  0.009310
                                -0.054643 -0.004220  0.235970 -0.000274  0.002325  0.009468 -0.008074 -0.001014 -0.064181  0.000117
                                -0.004669  0.004210  0.014820  0.000438  0.011680 -0.064581  0.002989 -0.036249 -0.001757  0.004840
                                 0.000840 -0.036697  0.000022 -0.003597 -0.000399  0.007131 -0.000098 -0.000454  0.000362  0.000520
                                -0.006572  0.000117 -0.001623 -0.000120  0.000048 -0.000388 -0.000588  0.001484  0.000050 -0.000421
                                 0.003341  0.000537  0.005772 -0.001408  0.000077 -0.000691  0.000384  0.001247  0.000177 -0.000017
                                 0.000211  0.000016 -0.001614 -0.000001 -0.000011 -0.000510  0.000126 -0.001483  0.000415 -0.001416
                                 0.001131  0.000824 -0.000339 -0.008724  0.006313 -0.000248 -0.000197 -0.000983  0.001120

  38.1   2    11.7846   -7.0596  0.011818  0.026758 -0.008859 -0.009011 -0.000838  0.091760  0.002743  0.019768  0.300731  0.009042
                                 0.069859  0.077078  0.001158  0.002824 -0.462062 -0.009612 -0.098252  0.008073  0.000194  0.000991
                                -0.055492 -0.003864  0.052766  0.002917  0.162062  0.005545 -0.092738 -0.001341  0.111206  0.006251
                                 0.287558  0.009178  0.070539  0.001146 -0.062445 -0.005150 -0.198371 -0.006508 -0.010339  0.001393
                                 0.011110  0.000549  0.033201  0.000981 -0.474712 -0.016013  0.397192 -0.013607 -0.484019 -0.249260
                                -0.046720  0.893749  0.035350  0.012429  0.175996  0.004459 -0.054817  0.004325  0.107321  0.083429
                                 0.015853 -0.153965 -0.006807 -0.004043  0.128559  0.003643  0.040000 -0.000025  0.003244  0.078353
                                 0.017089  0.090862  0.001524 -0.001666  0.007698 -0.000956  0.105627  0.000087 -0.005890 -0.000593
                                -0.001568  0.194709  0.008752  0.006942 -0.099776 -0.007732 -0.001324 -0.024734  0.003487  0.034043
                                 0.002325 -0.051478 -0.001425 -0.077774 -0.000914 -0.002230 -0.092522 -0.003563  0.009718  0.003770
                                -0.013995 -0.000306 -0.031380 -0.002623 -0.000004  0.000042 -0.000100 -0.000070  0.000047 -0.000003
                                 0.000003 -0.000304  0.000066 -0.000029  0.002465 -0.028028 -0.008806 -0.000478 -0.010715  0.000789
                                -0.007149  0.017952  0.000749  0.011161 -0.002398  0.027830 -0.011128 -0.000233  0.008375 -0.000258
                                -0.004353 -0.001689 -0.000025  0.001484  0.000330  0.004172 -0.002057  0.000336 -0.003096  0.000225
                                 0.000568  0.002553  0.002053 -0.000152 -0.000163 -0.000900 -0.001864 -0.000767 -0.000379

  39.1   2    12.2130   -6.5608  0.514860  0.735002  0.296515 -0.188098 -0.017090 -0.034772  0.003474  0.255082 -0.136134  0.012793
                                 1.003459  0.087969 -0.009422 -0.597256 -0.053296  0.018417 -0.000135 -0.000560  0.000368  0.005397
                                -0.201828 -0.193452  0.150155 -0.001604 -0.069123  0.008085 -0.291777 -0.270315  0.205560 -0.002777
                                -0.079566  0.010033  0.223646  0.093294 -0.021279  0.004015  0.036624  0.000110 -0.018972 -0.000795
                                 0.077401 -0.001179 -0.019910  0.001245  0.238749 -0.012425  0.676259 -0.003075 -0.421136  0.060347
                                -0.384856 -0.390539  0.020455 -0.010691 -0.126761 -0.000216 -0.107807 -0.002907  0.164752 -0.002100
                                 0.098518  0.158122 -0.006115  0.006112  0.035098 -0.009920  0.069203 -0.001608  0.003737  0.015561
                                -0.035660 -0.033553 -0.000190 -0.000427 -0.052416 -0.019385  0.201989 -0.000288  0.021675  0.000336
                                -0.002303 -0.094081  0.006673 -0.016590 -0.044031 -0.066860 -0.000411  0.011478 -0.002067  0.065965
                                 0.128377 -0.298294 -0.001717 -0.023054 -0.000164 -0.006607  0.113774 -0.005309  0.047831 -0.016287
                                -0.061801 -0.003240  0.024639  0.004589 -0.000224  0.002463 -0.000418  0.000976  0.001699 -0.000165
                                 0.001788 -0.000351 -0.001021  0.001749  0.003481 -0.033639 -0.021636 -0.000083 -0.006757 -0.004049
                                 0.012391  0.014399 -0.000175 -0.042376  0.000473 -0.019061  0.003378  0.000067 -0.005600 -0.000464
                                 0.007503 -0.002567 -0.000144 -0.000611 -0.000480  0.004195  0.002940 -0.000290  0.001641 -0.000113
                                -0.000093  0.002177  0.002596 -0.012102 -0.009448  0.004719  0.005161 -0.002003 -0.001792

 No convergence



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      21      181.32       500      610      700      900      950      970     1000      129      960     1100
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S
                                         1400     1410     1420     1200     1210     1080     1600     1650     1300     1700
                                           T        V       ECP      H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER
                                          960(1)
                                        ABASIS

              2       3        1.02       700     1000     2100
                                         GEOM     BASIS     RHF

 PROGRAMS   *        TOTAL       RHF       INT
 CPU TIMES  *        69.94     55.23     14.45
 REAL TIME  *        76.77 SEC
 DISK USED  *       954.17 MB
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************


 PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J. Werner


 *** Long output written to logfile /home/dcanti/molpro/entrada/leyyod.log ***


 Geometry optimization using default procedure for command RHF-SCF

 Geometry written to block  1 of record 700

 Making model hessian for cartesian coordinates

 Quadratic Steepest Descent - Minimum Search

 Optimization point  1

 Variable                      Last           Current        Next           Gradient       Hessian
 E(RHF-SCF000) / Hartree     0.00000000  -364.98205717     0.00000000
 GX1 / ANGSTROM              0.00000000     0.58802000     0.61853523    -3.76852048     0.00000000
 GY1 / ANGSTROM              0.00000000     0.42566000     0.43276769    -1.09141885     0.00000000
 GZ1 / ANGSTROM              0.00000000     0.00000000    -0.17447960    21.27048769     0.00000000
 GX2 / ANGSTROM              0.00000000     0.56067000     0.55684004     0.47205350     0.00000000
 GY2 / ANGSTROM              0.00000000     3.44645000     3.39476393     6.03392507     0.00000000
 GZ2 / ANGSTROM              0.00000000     0.00000000     0.02567206    -3.13943693     0.00000000
 GX3 / ANGSTROM              0.00000000     0.72477000     0.71875995     0.71602973     0.03258591
 GY3 / ANGSTROM              0.00000000    -2.78737000    -2.74411258    -5.04602161     0.04514892
 GZ3 / ANGSTROM              0.00000000     0.00000000     0.02199909    -2.64608616     0.06646268
 GX4 / ANGSTROM              0.00000000    -2.01976000    -2.06529694     5.36964139     0.07031006
 GY4 / ANGSTROM              0.00000000     0.42497000     0.42594215    -0.03978339     0.13371416
 GZ4 / ANGSTROM              0.00000000     0.15249000     0.12980228     2.39500729     0.13884568
 GX5 / ANGSTROM              0.00000000    -0.02272000    -0.03452174     1.34993855     0.16959179
 GY5 / ANGSTROM              0.00000000     0.49819000     0.49830793     0.04272152     0.22756114
 GZ5 / ANGSTROM              0.00000000     2.47997000     2.52763247    -5.67765112     0.35513443
 GX6 / ANGSTROM              0.00000000     2.89423000     2.94614804    -5.94417456     0.41876524
 GY6 / ANGSTROM              0.00000000     0.55058000     0.55309314    -0.26947463     0.48697503
 GZ6 / ANGSTROM              0.00000000     1.03596000     1.03019589     0.22627817     0.54940609
 GX7 / ANGSTROM              0.00000000     2.55642000     2.52454570     3.64325783     0.58803906
 GY7 / ANGSTROM              0.00000000     0.43158000     0.43016220     0.18452483     0.62543908
 GZ7 / ANGSTROM              0.00000000    -2.03990000    -1.97921284    -7.31335770     0.65379418
 GX8 / ANGSTROM              0.00000000    -0.70168000    -0.69048889    -1.03753557     0.75802058
 GY8 / ANGSTROM              0.00000000     0.48210000     0.48073046     0.16331646     0.76425770
 GZ8 / ANGSTROM              0.00000000    -2.42401000    -2.35194930    -8.66080434     0.84886986
 GX9 / ANGSTROM              0.00000000     2.97745000     2.98487961    -0.81251146     0.88812570
 GY9 / ANGSTROM              0.00000000     1.36334000     1.38018539    -2.01471530     0.92860644
 GZ9 / ANGSTROM              0.00000000    -2.53153000    -2.53578877     0.59323087     1.01987056
 GX10 / ANGSTROM             0.00000000     3.11816000     3.12651879    -0.96306684     1.06827829
 GY10 / ANGSTROM             0.00000000    -0.52827000    -0.54396197     1.82579284     1.27647906
 GZ10 / ANGSTROM             0.00000000    -2.43844000    -2.44034646     0.29663395     1.68941078
 GX11 / ANGSTROM             0.00000000     3.54198000     3.53363848     0.94881368     1.74572056
 GY11 / ANGSTROM             0.00000000     1.68735000     1.68225428     0.62222008     2.37280837
 GZ11 / ANGSTROM             0.00000000     1.18029000     1.18274887    -0.18395132     2.63311775
 GX12 / ANGSTROM             0.00000000     3.63098000     3.62175382     1.08006093     2.99500912
 GY12 / ANGSTROM             0.00000000    -0.42277000    -0.41821021    -0.51591800     3.08065563
 GZ12 / ANGSTROM             0.00000000     1.31750000     1.31886203    -0.08868502     3.21848623
 GX13 / ANGSTROM             0.00000000    -0.00527000    -0.00315259    -0.23232787     3.32099006
 GY13 / ANGSTROM             0.00000000     1.53476000     1.53019398     0.61790873     3.42465388
 GZ13 / ANGSTROM             0.00000000     3.27929000     3.26837971     1.28211875     3.92064134
 GX14 / ANGSTROM             0.00000000     0.02930000     0.03046657    -0.14014830     3.98343728
 GY14 / ANGSTROM             0.00000000    -0.63671000    -0.63109087    -0.62056407     4.27236495
 GZ14 / ANGSTROM             0.00000000     3.45980000     3.45015892     1.14657595     5.08079266
 GX15 / ANGSTROM             0.00000000    -2.72431000    -2.71625198    -0.96451190     5.35449288
 GY15 / ANGSTROM             0.00000000     1.47485000     1.46987640     0.59886064     5.90185927
 GZ15 / ANGSTROM             0.00000000     0.42238000     0.42551672    -0.32346429     6.15665461
 GX16 / ANGSTROM             0.00000000    -2.78753000    -2.78049660    -0.83606948     6.83368876
 GY16 / ANGSTROM             0.00000000    -0.67048000    -0.66606603    -0.51209160     7.29523555
 GZ16 / ANGSTROM             0.00000000     0.13311000     0.13727291    -0.45801505     7.51171146
 GX17 / ANGSTROM             0.00000000    -1.03886000    -1.04496322     0.59228928    16.76530287
 GY17 / ANGSTROM             0.00000000     1.43171000     1.44412373    -1.47732735    19.04864048
 GZ17 / ANGSTROM             0.00000000    -3.18290000    -3.18839130     0.73253035    24.85831637
 GX18 / ANGSTROM             0.00000000    -1.02202000    -1.02708425     0.52678156    28.45062242
 GY18 / ANGSTROM             0.00000000    -0.54576000    -0.55877962     1.49804462    32.63450743
 GZ18 / ANGSTROM             0.00000000    -3.13353000    -3.13759268     0.54858888    48.14604325
 Convergence:                0.00000000  (line search)     0.44994851    15.14151108  (total)
 ? Error
 ? No convergence
 ? The problem occurs in rhfpro

_________________________________________________________________
Deixe seu computador compat?vel com a sua vida. Clique para conhecer o Windows 7!
http://www.microsoft.com/brasil/windows7/default.html?WT.mc_id=1539
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.molpro.net/pipermail/molpro-user/attachments/20100128/1806a33a/attachment.htm

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

_______________________________________________
Molpro-user mailing list
Molpro-user at molpro.net
http://www.molpro.net/mailman/listinfo/molpro-user


End of Molpro-user Digest, Vol 18, Issue 25
*******************************************



More information about the Molpro-user mailing list