# CCL:G: Problems with the massage command in Gaussian 03

• From: "Roland Schaap" <rolandschaap__gmail.com>
• Subject: CCL:G: Problems with the massage command in Gaussian 03
• Date: Thu, 13 Dec 2007 08:26:11 -0500

``` Sent to CCL by: "Roland  Schaap" [rolandschaap . gmail.com]
Hello,
I have been running several jobs in Gaussian 03 using the massage command. All
seemed to be doing fine untill one job ended in a very strange fashion, without
showing an error message. The job was removed from the queu on the cluster
therefore I assume it is terminated. Displayed below is the output which shows
the basis sets etc. The job concerns the BSSE calculations on a
4-methylimidazole and a porphirine ring containing a magnesium, to which the
imidazole is oriented (to slightly shorten the message I left out the beginning
of the output). Any help or suggestions would be appreciated!
******************************************
Gaussian 03:  AM64L-G03RevD.01 13-Oct-2005
8-Dec-2007
******************************************
%NoSave
%Chk=L173_B851_Cryst_BSSE1.chk
%Mem=1024MB
----------------------------------------------------------------------
# BLYP/6-311++G(d,p) SCF=Tight Population=minimal density=current Mass
age
----------------------------------------------------------------------
1/30=1,38=1/1;
2/15=1,17=6,18=5,40=1/2;
3/5=4,6=6,7=1111,10=10,11=2,16=1,25=1,30=1,74=402/1,2,3;
4//1;
5/5=2,32=2,38=5/2;
6/7=2,8=2,9=2,10=2,22=-1,28=1/1;
99/5=1,9=1/99;
----------------------------------------------------------------------
BSSE Calculations on crystal structure LHis-173 coordinated to BChl-85
1, both wi
----------------------------------------------------------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
C                     19.271    92.374    42.96
N                     19.809    93.421    42.247
C                     20.991    93.721    42.753
N                     21.23     92.907    43.769
C                     20.159    92.051    43.933
C                     20.059    91.094    45.084
C                     20.377    89.632    44.735
N                     20.056    88.778    45.88
C                     21.865    89.465    44.431
O                     22.287    89.506    43.273
O                     22.6928   89.27111   45.4868
Mg                    19.235    94.878    40.16
N                     21.263    94.917    39.705
C                     21.9      93.952    39.002
C                     23.258    94.272    38.815
C                     23.503    95.572    39.472
C                     22.189    95.883    40.023
C                     21.269    92.818    38.522
C                     19.957    92.396    38.574
N                     18.92     93.077    39.166
C                     17.735    92.338    38.931
C                     18.013    91.07     38.146
C                     19.486    91.139    37.961
C                     16.494    92.825    39.396
C                     16.303    94.009    40.131
C                     14.965    94.304    40.5
C                     14.184    93.246    39.963
C                     15.074    92.25     39.222
N                     17.235    94.935    40.538
C                     16.53     95.894    41.219
C                     15.17     95.588    41.254
C                     17.061    97.027    41.782
C                     18.371    97.411    41.751
C                     18.845    98.678    42.354
C                     20.332    98.694    42.065
C                     20.543    97.41     41.296
N                     19.393    96.689    41.14
C                     18.127    99.892    41.643
C                     18.879    101.217   41.51199
C                     21.742    97.011    40.78099
C                     21.179    98.712    43.33899
C                     14.003    96.39     41.909
C                     14.711    90.811    39.666
O                     15.402    90.186    40.472
O                     12.94     93.216    40.106
C                     20.047    89.979    38.812
C                     17.283    91.22     36.791
C                     17.38     90.066    35.811
C                     16.074    89.294    35.728
O                     15.335    89.236    36.704
C                     24.782    96.428    39.567
O                     24.738    97.512    40.179
C                     24.16     93.274    37.992
C                     26.079    95.931    38.869
O                     15.774    88.727    34.635
O                     13.649    90.365    39.092
C                     13.077    89.066    39.294
H                     22.03636   92.98081   44.39635
H                     20.26402   87.80184   45.64661
H                     19.06072   88.87033   46.10625
H                     19.77938   89.3494   43.85072
H                     20.838    91.40784   45.80511
H                     19.05227   91.1556   45.52526
H                     18.31263   91.89481   42.77678
H                     21.65525   94.50401   42.39571
H                     23.60579   89.18329   45.12267
H                     21.93726   92.12544   38.00359
H                     22.54572   97.71577   40.99707
H                     16.36618   97.6884   42.30767
H                     17.68927   90.12512   38.61237
H                     19.78599   91.0863   36.89885
H                     19.63443   89.02342   38.44797
H                     19.76052   90.12578   39.86784
H                     21.14608   89.95979   38.72909
H                     17.82765   92.03547   36.2898
H                     16.22038   91.4621   36.9703
H                     18.1649   89.37541   36.171
H                     17.64241   90.45404   34.81101
H                     14.9079   88.26986   34.7293
H                     23.7521   93.16543   36.96922
H                     24.1691   92.29113   38.4895
H                     25.1847   93.66595   37.93759
H                     25.89722   95.828    37.78844
H                     26.3696   94.95626   39.28675
H                     26.89071   96.66063   39.03823
H                     20.63998   99.60071   41.51489
H                     18.63088   98.75716   43.4368
H                     22.24661   98.62902   43.07184
H                     20.89393   97.86285   43.98091
H                     21.0079   99.65762   43.88166
H                     17.31342   100.14124   42.34716
H                     17.76386   99.57451   40.64792
H                     19.80386   101.05897   40.92952
H                     19.13702   101.59442   42.51575
H                     18.24002   101.95319   40.99555
H                     13.94421   97.39449   41.45186
H                     14.1876   96.4894   42.9943
H                     13.063    95.862    41.747
H                     14.94568   92.13178   38.1348
H                     12.81024   88.94419   40.35099
H                     13.80869   88.29496   39.0094
H                     12.17464   88.96204   38.67326
Symmetry turned off by external request.
Stoichiometry    C41H45MgN7O8
Framework group  C1[X(C41H45MgN7O8)]
Deg. of freedom   300
Full point group                 C1
Z-Matrix orientation:
---------------------------------------------------------------------
Center     Atomic     Atomic              Coordinates (Angstroms)
Number     Number      Type              X           Y           Z
---------------------------------------------------------------------
1          6             0       19.271000   92.374001   42.960000
2          7             0       19.808999   93.421001   42.247000
3          6             0       20.990999   93.721001   42.753000
4          7             0       21.230001   92.907001   43.769000
5          6             0       20.159001   92.051001   43.933000
6          6             0       20.059001   91.094001   45.084000
7          6             0       20.377000   89.632001   44.734999
8          7             0       20.056001   88.778001   45.879998
9          6             0       21.865000   89.465001   44.430999
10          8             0       22.287000   89.506001   43.272999
11          8             0       22.692801   89.271109   45.486803
12         12             0       19.234999   94.878001   40.160000
13          7             0       21.262999   94.917001   39.704999
14          6             0       21.899999   93.952001   39.001999
15          6             0       23.257999   94.272002   38.814998
16          6             0       23.502999   95.572002   39.471997
17          6             0       22.188999   95.883001   40.022999
18          6             0       21.268999   92.818001   38.521999
19          6             0       19.957000   92.396001   38.574000
20          7             0       18.920000   93.077000   39.166000
21          6             0       17.735000   92.338000   38.931000
22          6             0       18.012999   91.070000   38.146000
23          6             0       19.485999   91.139001   37.961000
24          6             0       16.494000   92.825000   39.396000
25          6             0       16.303000   94.009001   40.131000
26          6             0       14.965000   94.304001   40.500001
27          6             0       14.184000   93.246001   39.963001
28          6             0       15.074000   92.250000   39.222001
29          7             0       17.235000   94.935001   40.537999
30          6             0       16.529999   95.894001   41.218999
31          6             0       15.169999   95.588001   41.254000
32          6             0       17.061000   97.027001   41.781999
33          6             0       18.371000   97.411001   41.750998
34          6             0       18.845001   98.678001   42.353998
35          6             0       20.332001   98.694000   42.064995
36          6             0       20.543000   97.410000   41.295996
37          7             0       19.393000   96.689000   41.139998
38          6             0       18.127001   99.892001   41.642998
39          6             0       18.879001  101.217000   41.511995
40          6             0       21.741998   97.011001   40.780995
41          6             0       21.179003   98.712001   43.338995
42          6             0       14.002999   96.390001   41.908999
43          6             0       14.711000   90.811001   39.666002
44          8             0       15.402000   90.186001   40.472001
45          8             0       12.940000   93.216001   40.106001
46          6             0       20.046999   89.979001   38.811999
47          6             0       17.282999   91.220000   36.791000
48          6             0       17.379999   90.066000   35.811000
49          6             0       16.073998   89.294001   35.728000
50          8             0       15.334998   89.236001   36.704000
51          6             0       24.781998   96.428002   39.566996
52          8             0       24.737999   97.512002   40.178996
53          6             0       24.159999   93.274002   37.991997
54          6             0       26.078998   95.931002   38.868997
55          8             0       15.773998   88.727000   34.635000
56          8             0       13.648999   90.365001   39.092002
57          6             0       13.076999   89.066000   39.294002
58          1             0       22.036365   92.980806   44.396346
59          1             0       20.264019   87.801838   45.646613
60          1             0       19.060718   88.870326   46.106245
61          1             0       19.779380   89.349398   43.850724
62          1             0       20.838005   91.407837   45.805111
63          1             0       19.052273   91.155596   45.525263
64          1             0       18.312631   91.894815   42.776782
65          1             0       21.655253   94.504015   42.395712
66          1             0       23.605791   89.183286   45.122674
67          1             0       21.937258   92.125442   38.003592
68          1             0       22.545715   97.715768   40.997069
69          1             0       16.366180   97.688397   42.307672
70          1             0       17.689271   90.125120   38.612370
71          1             0       19.785994   91.086298   36.898852
72          1             0       19.634432   89.023422   38.447970
73          1             0       19.760517   90.125785   39.867837
74          1             0       21.146080   89.959790   38.729087
75          1             0       17.827653   92.035466   36.289797
76          1             0       16.220378   91.462103   36.970298
77          1             0       18.164896   89.375412   36.171000
78          1             0       17.642407   90.454039   34.811010
79          1             0       14.907896   88.269862   34.729299
80          1             0       23.752104   93.165433   36.969222
81          1             0       24.169100   92.291131   38.489500
82          1             0       25.184703   93.665949   37.937587
83          1             0       25.897221   95.827995   37.788439
84          1             0       26.369598   94.956258   39.286750
85          1             0       26.890708   96.660629   39.038230
86          1             0       20.639979   99.600714   41.514887
87          1             0       18.630877   98.757156   43.436798
88          1             0       22.246608   98.629020   43.071840
89          1             0       20.893933   97.862851   43.980912
90          1             0       21.007902   99.657617   43.881661
91          1             0       17.313421  100.141242   42.347155
92          1             0       17.763863   99.574508   40.647920
93          1             0       19.803863  101.058973   40.929524
94          1             0       19.137023  101.594420   42.515747
95          1             0       18.240023  101.953192   40.995547
96          1             0       13.944210   97.394490   41.451860
97          1             0       14.187603   96.489402   42.994300
98          1             0       13.062999   95.862000   41.746999
99          1             0       14.945676   92.131782   38.134799
100          1             0       12.810237   88.944195   40.350985
101          1             0       13.808685   88.294955   39.009401
102          1             0       12.174645   88.962037   38.673256
---------------------------------------------------------------------
Rotational constants (GHZ):      0.0482690      0.0340364      0.0299106
Standard basis: 6-311++G(d,p) (5D, 7F)
The nuclear charge for atom    1 has been changed to Z=  0   0.000000
The nuclear charge for atom    2 has been changed to Z=  0   0.000000
The nuclear charge for atom    3 has been changed to Z=  0   0.000000
The nuclear charge for atom    4 has been changed to Z=  0   0.000000
The nuclear charge for atom    5 has been changed to Z=  0   0.000000
The nuclear charge for atom    6 has been changed to Z=  0   0.000000
The nuclear charge for atom    7 has been changed to Z=  0   0.000000
The nuclear charge for atom    8 has been changed to Z=  0   0.000000
The nuclear charge for atom    9 has been changed to Z=  0   0.000000
The nuclear charge for atom   10 has been changed to Z=  0   0.000000
The nuclear charge for atom   11 has been changed to Z=  0   0.000000
The nuclear charge for atom   58 has been changed to Z=  0   0.000000
The nuclear charge for atom   59 has been changed to Z=  0   0.000000
The nuclear charge for atom   60 has been changed to Z=  0   0.000000
The nuclear charge for atom   61 has been changed to Z=  0   0.000000
The nuclear charge for atom   62 has been changed to Z=  0   0.000000
The nuclear charge for atom   63 has been changed to Z=  0   0.000000
The nuclear charge for atom   64 has been changed to Z=  0   0.000000
The nuclear charge for atom   65 has been changed to Z=  0   0.000000
The nuclear charge for atom   66 has been changed to Z=  0   0.000000
Integral buffers will be    131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
1577 basis functions,  2471 primitive gaussians,  1634 cartesian basis
functions
167 alpha electrons      167 beta electrons
nuclear repulsion energy      5908.7664887872 Hartrees.
NAtoms=  102 NActive=  102 NUniq=  102 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=T
Big=T
One-electron integrals computed using PRISM.
NBasis=  1577 RedAO= T  NBF=  1577
NBsUse=  1557 1.00D-06 NBFU=  1557
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 1.46D-02 ExpMax= 4.39D+04 ExpMxC= 1.51D+03 IAcc=3 IRadAn=         5
AccDes= 0.00D+00
HarFok:  IExCor= 402 AccDes= 0.00D+00 IRadAn=         5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Warning:  off-atom basis functions, so minimal bfn integration tests in XC