Subject: CCL:consultation

From: yong guo <guochengxing_at_yahoo.com.cn>
Date: Mon, 28 Jun 2004 09:47:01 +0800 (CST)

Dear sir:
I want to research the property of molecule in solvent . by  reaserch the literature in J.C.P , J.P.C and J.Mol.Struc (Theo), i  find PCM solvent model is most popular, IPCM and SCIPCM is lesser and  in recent year,Onsager model is rare seen therefore i decide to study the property of molecule with PCM solven model. however if i want to compare the result of PCM model with the result in another solvent model , what solvent model i should to choose ? the molelule i want  to study is organics containing C,H, N, O, Br and S.the purpose is  to study the solvent molecule' influence on the molecule conformation. I has cultivated  two crystals in same solvent: in one crystal, a intermolecular hydrogen bond formed between  molecule of title compound and solvent molecule; in another crystal, no solvent 
molecule existed. the conformation of two molecule of title compound is different. I want to research the interesting phenomenon and to explain the difference between their structure by comparing the two molecular energy,charge and orbit in solution.  
in addition, i has maked a OPT+FREQ calculation in PCM model.the OPT calculation is finished normally,but the Freq calculation is not.i try to increase the space of RWF,but it fail again. the following is my input file and error information:
input file:
%chk=B3LYP3-21(d)freq
%mem=95MW
%rwf=1,2gb,2,2gb,3,3gb,4,4gb
%nproc=1
Will use up to    1 processors via shared memory.
Default route:  MaxDisk=6000MB
--------------------------------------------------------------
# freq rb3lyp/3-21g* scrf=(solvent=methanol) geom=connectivity  
--------------------------------------------------------------
 1/10=4,30=1,38=1,57=2/1,3;
 2/17=6,18=5,40=1/2;
 3/5=5,7=1,11=2,16=1,25=1,30=1,70=2201,71=2,72=3,74=-5/1,2,3;
 4/7=1/1;
 5/5=2,38=5,53=3/2;
 8/6=4,10=90,11=11,27=1476395008/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 ----------------------------------------------------------------
 1482-confromation before rotation in methanol,B3LYP/3-21(d,)freq
 ----------------------------------------------------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 Br
 S                    1    B1
 O                    2    B2       1    A1
 N                    3    B3       2    A2       1    D1       0
 N                    4    B4       3    A3       2    D2       0
 N                    3    B5       2    A4       1    D3       0
 N                    6    B6       3    A5       2    D4       0
 N                    7    B7       6    A6       3    D5       0
 C                    4    B8       3    A7       2    D6       0
 C                    9    B9       4    A8       3    D7       0
 C                    10   B10      9    A9       4    D8       0
 C                    11   B11      10   A10      9    D9       0
 C                    12   B12      11   A11      10   D10      0
 C                    13   B13      12   A12      11   D11      0
 C                    3    B14      2    A13      1    D12      0
 C                    15   B15      3    A14      2    D13      0
 C                    5    B16      4    A15      3    D14      0
 C                    17   B17      5    A16      4    D15      0
 C                    6    B18      3    A17      2    D16      0
 C                    19   B19      6    A18      3    D17      0
 C                    20   B20      19   A19      6    D18      0
 C                    21   B21      20   A20      19   D19      0
 C                    22   B22      21   A21      20   D20      0
 C                    23   B23      22   A22      21   D21      0
 C                    24   B24      23   A23      22   D22      0
 C                    8    B25      7    A24      6    D23      0
 H                    9    B26      4    A25      3    D24      0
 H                    10   B27      9    A26      4    D25      0
 H                    11   B28      10   A27      9    D26      0
 H                    12   B29      11   A28      10   D27      0
 H                    13   B30      12   A29      11   D28      0
 H                    18   B31      17   A30      5    D29      0
 H                    18   B32      17   A31      5    D30      0
 H                    18   B33      17   A32      5    D31      0
 H                    21   B34      20   A33      19   D32      0
 H                    22   B35      21   A34      20   D33      0
 H                    24   B36      23   A35      22   D34      0
 H                    25   B37      24   A36      23   D35      0
 H                    5    B38      4    A37      3    D36      0
 H                    7    B39      6    A38      3    D37      0
 H                    8    B40      7    A39      6    D38      0
 H                    8    B41      7    A40      6    D39      0
       Variables:
  B1                   10.67373                  
  B2                    4.16402                  
  B3                    2.3481                   
  B4                    1.41276                  
  B5                    3.30826                  
  B6                    1.41548                  
  B7                    2.30254                  
  B8                    2.44331                  
  B9                    1.39434                  
  B10                   1.39793                  
  B11                   1.39707                  
  B12                   1.39514                  
  B13                   1.40231                  
  B14                   1.26511                  
  B15                   1.45225                  
  B16                   1.35573                  
  B17                   1.49804                  
  B18                   1.30458                  
  B19                   1.49572                  
  B20                   1.40447                  
  B21                   1.39554                  
  B22                   1.39533                  
  B23                   1.39608                  
  B24                   1.39438                  
  B25                   1.33757                  
  B26                   1.07936                  
  B27                   1.08625                  
  B28                   1.08572                  
  B29                   1.08615                  
  B30                   1.08524                  
  B31                   1.09499                  
  B32                   1.09127                  
  B33                   1.09508                  
  B34                   1.08598                  
  B35                   1.08497                  
  B36                   1.08512                  
  B37                   1.08463                  
  B38                   1.03448                  
  B39                   1.04485                  
  B40                   1.01993                  
  B41                   1.01995                  
  A1                   57.09252                  
  A2                  142.51866                  
  A3                  135.07039                  
  A4                   62.80545                  
  A5                   51.2932                   
  A6                   85.95196                  
  A7                   75.20783                  
  A8                  149.82307                  
  A9                  120.79443                  
  A10                 119.39451                  
  A11                 120.47025                  
  A12                 119.89068                  
  A13                 126.41181                  
  A14                 131.20948                  
  A15                 109.09001                  
  A16                 119.96533                  
  A17                  72.41396                  
  A18                 113.80042                  
  A19                 120.4459                   
  A20                 120.59159                  
  A21                 119.28068                  
  A22                 121.10187                  
  A23                 119.19826                  
  A24                  31.88919                  
  A25                  88.98099                  
  A26                 119.05743                  
  A27                 120.34044                  
  A28                 120.30675                  
  A29                 119.60116                  
  A30                 110.35367                  
  A31                 110.26277                  
  A32                 110.47538                  
  A33                 119.84086                  
  A34                 120.40912                  
  A35                 120.30978                  
  A36                 119.8184                   
  A37                 119.38078                  
  A38                 119.22487                  
  A39                 152.32008                  
  A40                  86.93087                  
  D1                   83.47137                  
  D2                  -70.60541                  
  D3                    5.63703                  
  D4                    8.17439                  
  D5                 -165.34043                  
  D6                  105.17907                  
  D7                  158.24491                  
  D8                   -0.1314                   
  D9                   -0.81595                  
  D10                   0.18905                  
  D11                   0.97037                  
  D12                  46.85752                  
  D13                 -45.47392                  
  D14                   0.36709                  
  D15                 174.43697                  
  D16                 164.82395                  
  D17                 157.55167                  
  D18                -135.01991                  
  D19                 177.32056                  
  D20                   0.03591                  
  D21                  -0.59472                  
  D22                   0.10169                  
  D23                 174.67873                  
  D24                 -20.79312                  
  D25                 179.64803                  
  D26                 179.64874                  
  D27                -179.03952                  
  D28                -177.94265                  
  D29                 -24.08897                  
  D30                -144.76154                  
  D31                  96.08981                  
  D32                  -1.97757                  
  D33                -179.56041                  
  D34                 179.92336                  
  D35                 179.89915                  
  D36                 157.58462                  
  D37                  -0.50577                  
  D38                 175.80171                  
  D39                  -2.30846                  
 
error information:
NSum of APT charges=   0.35270
APT Atomic charges with hydrogens summed into heavy atoms:
             1
    1  Br  -0.348376
    2  S   -1.146245
    3  O   -1.027842
    4  N   -0.834813
    5  N   -0.186505
    6  N   -0.150731
    7  N   -0.852982
    8  N   -0.259442
    9  C   -0.033129
   10  C    0.118845
   11  C   -0.036959
   12  C    0.089505
   13  C   -0.082063
   14  C    0.686961
   15  C    1.204521
   16  C   -0.788394
   17  C    0.826498
   18  C    0.065219
   19  C    0.718120
   20  C   -0.076351
   21  C    0.050490
   22  C   -0.102428
   23  C    0.519564
   24  C   -0.086937
   25  C    0.060537
   26  C    2.025635
   27  H    0.000000
   28  H    0.000000
   29  H    0.000000
   30  H    0.000000
   31  H    0.000000
   32  H    0.000000
   33  H    0.000000
   34  H    0.000000
   35  H    0.000000
   36  H    0.000000
   37  H    0.000000
   38  H    0.000000
   39  H    0.000000
   40  H    0.000000
   41  H    0.000000
   42  H    0.000000
Sum of APT charges=   0.35270
Electronic spatial extent (au):  = 16756.0205
Charge=     0.0000 electrons
Dipole moment (field-independent basis, Debye):
   X=     4.4781    Y=   -13.9645    Z=     5.1624  Tot=    15.5471
Quadrupole moment (field-independent basis, Debye-Ang):
  XX=  -171.9310   YY=  -177.5606   ZZ=  -168.0004
  XY=    55.2926   XZ=    -0.8687   YZ=    -2.9272
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
  XX=     0.5663   YY=    -5.0633   ZZ=     4.4969
  XY=    55.2926   XZ=    -0.8687   YZ=    -2.9272
Octapole moment (field-independent basis, Debye-Ang**2):
 XXX=    76.3040  YYY=  -260.9683  ZZZ=    10.1579  XYY=   192.9949
 XXY=  -153.3713  XXZ=    -6.1382  XZZ=    78.1987  YZZ=   -36.9377
 YYZ=    32.8431  XYZ=    22.2143
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=-12680.0968 YYYY= -6426.2374 ZZZZ=  -584.3541 XXXY=   456.0998
XXXZ=   240.0490 YYYX=  1028.6885 YYYZ=     5.0575 ZZZX=  -109.8996
ZZZY=   -36.8108 XXYY= -3348.7631 XXZZ= -2487.6433 YYZZ= -1137.9718
XXYZ=    94.1140 YYXZ=   -65.0780 ZZXY=   -70.7703
N-N= 2.709998116592D+03 E-N=-1.489621355248D+04  KE= 3.981653343482D+03
 Exact polarizability: 490.904 -43.677 431.547  42.754  -2.982 143.667
Approx polarizability: 521.672 -44.663 496.046  54.897  -8.847 176.906
D1PCM: PCM CHGder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=0.
D2PCM: PCM 2nd derivatives, FixD2E=F I1PDM=0.
D2PCM-2 allocation failure:  iend,mxcore= 119167574  99361975
Error termination via Lnk1e in e:\g03w\l701.exe at Mon Jun 28 05:48:45 2004.
Job cpu time:  0 days  6 hours  5 minutes 37.0 seconds.
File lengths (MBytes):  RWF=    943 Int=      0 D2E=      0 Chk=      3 Scr=      1
i do not know how to deal with the quesiton.what does "D2PCM-2 allocation failure" means? why the "Sum of APT charges=   0.35270 " does not equal to zero? eager to wait for your reply!thank you very much! have a nice time everyday!
                                                           your sincere :guoyong 
                                                            2004     6   25

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