Subject: Transition Metals and Convergence

From: Laurence Lavelle <[email-masked]>
Date: Wed, 11 Aug 1999 17:12:51 -0700

Thanks for the various suggestions which included restarting the previous 
64 cycle job.

However the restart gives an error when the initial MO guess is in progress 
(Severe Error, Message #2070). Suggestions, output is below.

Thanks

*********************************************
  Gaussian 98:  x86-Win32-G98RevA.7 11-Apr-1999
                   09-Aug-1999
  *********************************************
  % Mem=450MB
  % Chk=C:\WINNT\Profiles\lavelle\HC51\WernerClathrates\lavelle2d
  ----------------------------------------------------------------------
  #P UB3LYP/6-31+G(d,p) SCF=(Restart,Tight,Save) MaxDisk= 2000MB Pop=(Re
  gular,NOAB) TrackIO Guess=Read Geom=Check
  ----------------------------------------------------------------------
  1/1=2048,29=2,38=1/1;
  2/1=2048/2;
  3/1=2048,5=1,6=6,7=111,11=2,25=1,30=1/1,2,3;
  4/1=2048,5=8,7=2/1;
  5/1=2048,5=2,32=2,36=1,42=-5/2;
  6/1=2048,28=1,31=2/1;
  99/1=2048,5=1,9=1/99;
  Leave Link    1 at Mon Aug 09 16:08:05 1999, MaxMem=   58982400 
cpu:       1.0
  (Enter C:\WINNT\Profiles\lavelle\G98W\l101.exe)
  --------------------------
  lavelle UB3LYP/6-31+G(d,p)
  --------------------------
  Z-Matrix taken from the checkpoint file:
  C:\WINNT\Profiles\lavelle\HC51\WernerClathrates\lavelle2d.chk
  Charge =  0 Multiplicity = 3
  Ni,0,0.003754,-0.008575,-0.000259
  N,0,0.782043,1.655502,1.152847
  N,0,-0.77449,-1.672684,-1.153366
  N,0,1.014847,0.644592,-1.665771
  N,0,1.644165,-1.295746,0.551895
  C,0,1.431839,-2.45517,1.187134
  C,0,2.918365,-0.995773,0.27507
  C,0,2.462402,-3.319885,1.516373
  C,0,3.747147,-2.9823,1.224686
  C,0,3.988312,-1.794876,0.571838
  C,0,1.181,0.840225,-2.788803
  S,0,1.414566,1.144379,-4.367905
  N,0,-1.007324,-0.661774,1.665253
  C,0,-1.173492,-0.857391,2.7883
  S,0,-1.407028,-1.16156,4.367386
  C,0,-1.935669,-2.257889,-0.846664
  C,0,-0.108032,-2.145828,-2.212631
  C,0,-0.608673,-3.181213,-2.964462
  C,0,1.943207,2.240707,0.846161
  C,0,-2.472946,-3.297577,-1.57608
  C,0,-1.800873,-3.784683,-2.648895
  N,0,-1.647659,1.271744,-0.535172
  C,0,0.1046,2.143219,2.198502
  C,0,2.469772,3.294769,1.562622
  C,0,1.790482,3.800415,2.621704
  C,0,0.598679,3.193451,2.933868
  C,0,-1.446365,2.434586,-1.167831
  C,0,-2.919815,0.953323,-0.269897
  C,0,-2.486298,3.284607,-1.505737
  C,0,-3.770554,2.933533,-1.228256
  C,0,-3.994797,1.741074,-0.578583
  H,0,0.515976,-2.759567,1.448837
  H,0,2.99559,-0.190857,-0.313232
  H,0,2.226166,-4.185074,1.958633
  H,0,4.64537,-3.400757,1.359039
  H,0,4.962357,-1.568878,0.560669
  H,0,-2.383453,-1.865906,-0.04303
  H,0,0.770081,-1.715088,-2.420807
  H,0,-0.029343,-3.426575,-3.74173
  H,0,2.391357,1.848206,0.043015
  H,0,-3.356918,-3.69989,-1.338028
  H,0,-2.238739,-4.449539,-3.254074
  H,0,-0.76532,1.700989,2.416824
  H,0,3.346069,3.708054,1.315048
  H,0,2.223145,4.471268,3.223953
  H,0,0.003326,3.459518,3.691971
  H,0,-0.534225,2.744461,-1.436081
  H,0,-2.990677,0.147156,0.31752
  H,0,-2.260666,4.145996,-1.960831
  H,0,-4.675247,3.329742,-1.384827
  H,0,-4.966095,1.503494,-0.568024
  Recover connectivity data from disk.
  Leave Link  101 at Mon Aug 09 16:08:06 1999, MaxMem=   58982400 
cpu:       0.0
  (Enter C:\WINNT\Profiles\lavelle\G98W\l202.exe)
  Stoichiometry    C22H20N6NiS2(3)
  Framework group  C1[X(C22H20N6NiS2)]
  Deg. of freedom  147
  Full point group                 C1      NOp   1
  Largest Abelian subgroup         C1      NOp   1
  Largest concise Abelian subgroup C1      NOp   1
                          Standard orientation:
  ---------------------------------------------------------------------
  Center     Atomic     Atomic              Coordinates (Angstroms)
  Number     Number      Type              X           Y           Z
  ---------------------------------------------------------------------
     1         28             0        0.002474    0.002601    0.003765
     2          7             0        2.002107   -0.362093    0.760735
     3          7             0       -1.997170    0.367344   -0.753181
     4          7             0       -0.805224   -0.543171    1.812804
     5          7             0        0.043916    2.077430    0.591982
     6          6             0       -0.118340    3.056087   -0.307339
     7          6             0        0.219330    2.461651    1.861551
     8          6             0       -0.137593    4.394443    0.048500
     9          6             0        0.048432    4.751114    1.347652
    10          6             0        0.217136    3.761189    2.288892
    11          6             0       -1.580026   -1.017398    2.521232
    12         16             0       -2.653448   -1.705769    3.528474
    13          7             0        0.810156    0.548405   -1.805275
    14          6             0        1.584976    1.022618   -2.513716
    15         16             0        2.658383    1.711011   -3.520932
    16          6             0       -2.284821    0.268508   -2.054087
    17          6             0       -2.996839    0.691064    0.075034
    18          6             0       -4.271985    0.895922   -0.393953
    19          6             0        2.289768   -0.263259    2.061622
    20          6             0       -3.550869    0.464552   -2.564338
    21          6             0       -4.568227    0.796646   -1.730922
    22          7             0       -0.030757   -2.066809   -0.603648
    23          6             0        2.996721   -0.707840   -0.064730
    24          6             0        3.551234   -0.480784    2.574476
    25          6             0        4.566322   -0.835787    1.748439
    26          6             0        4.265458   -0.933534    0.411961
    27          6             0        0.133449   -3.053177    0.286911
    28          6             0       -0.225366   -2.440575   -1.873518
    29          6             0        0.135816   -4.389136   -0.078308
    30          6             0       -0.069115   -4.740887   -1.375935
    31          6             0       -0.240059   -3.738994   -2.304001
    32          1             0       -0.242394    2.869216   -1.281835
    33          1             0        0.199229    1.687756    2.494508
    34          1             0       -0.298862    5.069434   -0.671453
    35          1             0        0.092498    5.612103    1.854326
    36          1             0        0.512430    4.132680    3.169096
    37          1             0       -1.497510    0.030708   -2.622930
    38          1             0       -2.766500    0.783476    1.043724
    39          1             0       -4.932683    1.108421    0.325973
    40          1             0        1.502636   -0.024688    2.630345
    41          1             0       -3.742304    0.359057   -3.540122
    42          1             0       -5.508065    0.817313   -2.071919
    43          1             0        2.769806   -0.783366   -1.035708
    44          1             0        3.739563   -0.391268    3.552491
    45          1             0        5.506126   -0.864895    2.088829
    46          1             0        4.919037   -1.177495   -0.304471
    47          1             0        0.254514   -2.874897    1.263404
    48          1             0       -0.205502   -1.662539   -2.501412
    49          1             0        0.282594   -5.072048    0.637303
    50          1             0       -0.144722   -5.597362   -1.886523
    51          1             0       -0.541733   -4.100609   -3.186159
  ---------------------------------------------------------------------
  Rotational constants (GHZ):      0.1255334      0.1219786      0.1080436
  Isotopes: 
Ni-58,N-14,N-14,N-14,N-14,C-12,C-12,C-12,C-12,C-12,C-12,S-32,N-14,C-12
  ,S-32,C-12,C-12,C-12,C-12,C-12,C-12,N-14,C-12,C-12,C-12,C-12,C-12,C-12,C-1 
,S-32,C-12,C-12,C-12,C-12,C-12,C-12,N-14,C-12,C-12,C-12,C-12,C-12,C-12,C-12, 
C-12
  ,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1, 
,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H- 
1,H-
  1,H-1
  Leave Link  202 at Mon Aug 09 16:08:08 1999, MaxMem=   58982400 
cpu:       1.0
  (Enter C:\WINNT\Profiles\lavelle\G98W\l301.exe)
  Standard basis: 6-31+G(d,p) (6D, 7F)
  There are   727 symmetry adapted basis functions of A   symmetry.
  Crude estimate of integral set expansion from redundant integrals=1.000.
  Integral buffers will be    262144 words long.
  Raffenetti 2 integral format.
  Two-electron integral symmetry is turned on.
    727 basis functions     1265 primitive gaussians
    128 alpha electrons      126 beta electrons
        nuclear repulsion energy      4060.0939157732 Hartrees.
  Leave Link  301 at Mon Aug 09 16:08:09 1999, MaxMem=   58982400 
cpu:       0.0
  (Enter C:\WINNT\Profiles\lavelle\G98W\l302.exe)
  One-electron integrals computed using PRISM.
  NBasis=   727 RedAO= T  NBF=   727
  NBsUse=   721 1.00D-04 NBFU=   721
  Leave Link  302 at Mon Aug 09 16:09:05 1999, MaxMem=   58982400 
cpu:      56.0
  (Enter C:\WINNT\Profiles\lavelle\G98W\l303.exe)
  DipDrv:  MaxL=1.
  Leave Link  303 at Mon Aug 09 16:09:12 1999, MaxMem=   58982400 
cpu:       7.0
  (Enter C:\WINNT\Profiles\lavelle\G98W\l401.exe)
  Initial guess natural orbitals from previous density.
  Operation on file out of range.
FileIO: IOper= 2 IFilNo(1)= -2551 Len=      528529 IPos=           0 
Q=         67702080

  dumping /fiocom/, unit = 1 NFiles =    46 SizExt =    524288 WInBlk 
=       512
                    defal = T LstWrd =     4694528 FType=2 FMxFil=10000

  Number           0        501        502        503        507        508 
        514        515
 Base       4169728     143360     149504     580608     199168     692736   
Base       4169728     143360     149504     580608     199168     692736 
  2021376     962560
 End        4694528     144360     171554     580865     369170     692751   
End        4694528     144360     171554     580865     369170     692751 
  2286004    2021072
 End1       4694528     144384     172032     581120     369664     693248   
End1       4694528     144384     172032     581120     369664     693248 
  2286080    2021376
 Wr 
Pntr    3642368     143360     149504     580608     199168     692736 
2021376     962560
  Rd 
Pntr    3642368     143360     149504     580608     199168     692736 
2021376     962560

  Number         516        517        518        520        521        522 
        523        551
 Base        697856    3604480    2810368     696320    3641856    3643904   
Base        697856    3604480    2810368     696320    3641856    3643904 
  3642368     683520
 End         962484    3641557    3604252     696325    3641891    3645346   
End         962484    3641557    3604252     696325    3641891    3645346 
  3643810     683545
 End1        962560    3641856    3604480     696832    3642368    3645440   
End1        962560    3641856    3604480     696832    3642368    3645440 
  3643904     684032
 Wr 
Pntr     697856    3604480    2810368     696320    3641856    3645346 
3642368     683520
  Rd 
Pntr     697856    3604480    2810368     696320    3641856    3643904 
3642368     683545

  Number         552        559        562        565        570        577 
        579        580
 Base        682496     688640     581120     692224     369664     691200   
Base        682496     688640     581120     692224     369664     691200 
   683008     687616
 End         682517     688641     682494     692336     579664     691225   
End         682517     688641     682494     692336     579664     691225 
   683034     688345
 End1        683008     689152     682496     692736     580096     691712   
End1        683008     689152     682496     692736     580096     691712 
   683520     688640
 Wr 
Pntr     682496     688640     581120     692224     369664     691200 
683008     687616
  Rd 
Pntr     682496     688640     682494     692224     369664     691225 
683008     687616

  Number         581        582        583        584        598        603 
        605        619
 Base        691712     689664     689152     693248     172032     696832   
Base        691712     689664     689152     693248     172032     696832 
   697344     693760
 End         692108     690755     689178     693554     172034     696833   
End         692108     690755     689178     693554     172034     696833 
   697345     696075
 End1        692224     691200     689664     693760     172544     697344   
End1        692224     691200     689664     693760     172544     697344 
   697856     696320
 Wr 
Pntr     691712     689664     689152     693248     172032     696832 
697344     693760
  Rd 
Pntr     691712     689664     689152     693248     172032     696832 
697344     693760

  Number         670        674        685        989        991        992 
        993        994
 Base        684032     580096    2286080     144384     147456     146944   
Base        684032     580096    2286080     144384     147456     146944 
   142848      20480
 End         687183     580306    2810247     146884     149097     146949   
End         687183     580306    2810247     146884     149097     146949 
   142948      20510
 End1        687616     580608    2810368     146944     149504     147456   
End1        687616     580608    2810368     146944     149504     147456 
   143360      20992
 Wr 
Pntr     684032     580096    2286080     144384     147456     146944 
142848      20480
  Rd 
Pntr     687183     580096    2810247     144384     149097     146949 
142948      20510

  Number         995        996        997        998        999       2551
  Base        142336      21504      22016      20992     172544    3645440
  End         142346      21554     142020      21042     198796    4169607
  End1        142848      22016     142336      21504     199168    4169728
  Wr Pntr     142336      21504      22016      20992     172544    4169607
  Rd Pntr     142346      21554     142020      21042     172545    3645440

  dumping /fiocom/, unit = 2 NFiles =    32 SizExt =         0 WInBlk 
=       512
                    defal = F LstWrd =     4189184 FType=2 FMxFil=10000

  Number           0          0          0          0          0          0 
          0        501
 Base        378820     614975    1574792    1794635    2080793      20545   
Base        378820     614975    1574792    1794635    2080793      20545 
  4188230     591925
 End         591925     617584    1792268    2080326    2786465      21733   
End         591925     617584    1792268    2080326    2786465      21733 
  4189184     592925
 End1        591925     617584    1792268    2080326    2786465      21733   
End1        591925     617584    1792268    2080326    2786465      21733 
  4189184     592925
 Wr 
Pntr     378820     614975    1574792    1794635    2080793      20545 
4188230     591925
  Rd 
Pntr     378820     614975    1574792    1794635    2080793      20545 
4188230     591925

  Number         502        503        507        508        520        521 
        522        524
 Base        592925    2080536     617584      20480    1221870    1221921   
Base        592925    2080536     617584      20480    1221870    1221921 
   377378      24542
 End         614975    2080793     787586      20495    1221875    1221956   
End         614975    2080793     787586      20495    1221875    1221956 
   378820     377378
 End1        614975    2080793     787586      20495    1221875    1221956   
End1        614975    2080793     787586      20495    1221875    1221956 
   378820     377378
 Wr 
Pntr     592925    2080536     617584      20480    1221870    1221921 
377378      24542
  Rd 
Pntr     592925    2080536     617584      20480    1221870    1221921 
378820     377378

  Number         526        551        552        562        570        584 
        603        605
 Base       1221956    1221896    1221875    1120496     787586     997586   
Base       1221956    1221896    1221875    1120496     787586     997586 
  2786465    1794583
 End        1574792    1221921    1221896    1221870     997586     997892   
End        1574792    1221921    1221896    1221870     997586     997892 
  3139896    1794635
 End1       1574792    1221921    1221896    1221870     997586     997892   
End1       1574792    1221921    1221896    1221870     997586     997892 
  3139896    1794635
 Wr 
Pntr    1221956    1221896    1221875    1120496     787586     997586 
2786465    1794583
  Rd 
Pntr    1221956    1221896    1221875    1120496     787586     997586 
2786465    1794583

  Number         619        634        670        674        989        993 
        997        998
 Base       1792268    3139896      21733    2080326     997892    1000392   
Base       1792268    3139896      21733    2080326     997892    1000392 
  1000492      20495
 End        1794583    4188230      24542    2080536    1000392    1000492   
End        1794583    4188230      24542    2080536    1000392    1000492 
  1120496      20545
 End1       1794583    4188230      24542    2080536    1000392    1000492   
End1       1794583    4188230      24542    2080536    1000392    1000492 
  1120496      20545
 Wr 
Pntr    1792268    3139896      21733    2080326     997892    1000392 
1000492      20495
  Rd 
Pntr    1792268    3139896      24542    2080326     997892    1000392 
1120496      20545

  dumping /fiocom/, unit = 3 NFiles =     1 SizExt =    524288 WInBlk 
=       512
                    defal = T LstWrd =       66048 FType=2 FMxFil=10000

  Number           0
  Base         20480
  End          66048
  End1         66048
  Wr Pntr      20480
  Rd Pntr      20480
  Error termination in NtrErr:
  NtrErr Called from FileIO.

Laurence

"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" 
""""""""""""""""
Laurence Lavelle, Ph.D.
University of California Los Angeles
Department of Chemistry & Biochemistry and Molecular Biology Institute
Laboratory of Structural Biology & Molecular Medicine
Los Angeles, CA 90095-1570, USA

Email:[email-masked]
Phone (Office): (310) 825-2083
Room 3048A Young Hall
Fax: (310) 206-4038
Phone (Lab): (310) 206-8270
Room 269B MBI
http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" 
""""""""""""""""