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
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