CCL:G: Problems with the massage command in Gaussian 03
- From: "Close, David M."
<CLOSED##mail.etsu.edu>
- Subject: CCL:G: Problems with the massage command in Gaussian
03
- Date: Fri, 14 Dec 2007 09:58:00 -0500
Sent to CCL by: "Close, David M." [CLOSED__mail.etsu.edu]
Roland:
You are lucky that there is information on the nature of this error.
Many jobs simply terminate without giving any details. Your output says
there is an error writing information on line 952 of file caldsu.f. Do
you have the FORTRAN code for your copy of Gaussian? If so, you could
look at the write command (that's what unit=6 means) and see that that
the program is trying to write something that disagrees with a certain
FORMAT in the program. Fortran is very fussy about all this. Formated
writes have to be exactly as described in the FORMAT statement. This is
of course old fashion, most new code is unformatted, but there is still
lots formatted inputs/outputs imbedded in modern code.
Regards, Dave Close.
-----Original Message-----
> From: owner-chemistry+*+ccl.net [mailto:owner-chemistry+*+ccl.net]
Sent: Thursday, December 13, 2007 8:26 AM
To: Close, David M.
Subject: CCL:G: Problems with the massage command in Gaussian 03
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 quadrature.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Spurious integrated density or basis function:
NE= 334 NElCor= 0 El error=8.92D+01 rel=2.67D-01 Tolerance=1.00D-03
Shell 61 absolute error=3.51D+02 Tolerance=no limit
Shell 61 signed error=3.51D+02 Tolerance=no limit
PGFIO-F-235/formatted write/unit=6/edit descriptor does not match item
type.
File name = stdout formatted, sequential access record = 9
In source file caldsu.f, at line number 952
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