I optimized the complexes with this command:
opt=(z-matrix,maxcyc=350) m062x/6-31g* scrf=(solvent=water,read,pcm),
and now I want to extract the HOMO and LUMO energies. but the GaussView can not open these log files. It errors.
the beginnings of output files in my programs are:
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Restoring state from the checkpoint file "complex.chk".
ONIOM results not found on unit 2.
Title: Title Card Required
Route: # opt=(z-matrix,maxcyc=350) m062x/6-31g* scrf=(solvent=water,read,pcm) s
cf=direct
Number of steps in this run= 350 maximum allowed number of steps= 510.
Search for a local minimum.
Step number 176 out of a maximum of 350
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 89 94 93 96 95
98 97 100 99 101
103 102 105 106 107
104 109 110 111 112
114 115 116 117 118
119 120 122 123 124
125 126 121 128 127
130 131 132 133 134
135 136 137 138 129
140 141 142 143 145
146 147 148 149 144
151 152 153 154 155
156 157 150 159 160
161 162 163 164 165
166 168 169 171 172
174 176 173
ITU= 0*********************************************************
ITU=************************************************************
ITU=************************************************************
ITU=************************************************************
ITU=************************************************************
ITU=************************************************************
ITU=************************************************************
ITU=************************************************************
ITU=************************************************
Skip linear search -- no minimum in search direction.
Steepest descent instead of Quadratic search.
Steepest descent step scaled to max of 0.05000.
TrRot= -0.000001 -0.000002 0.000005 1.515888 -0.000070 -1.515868
Can anybody help me? Thanks
Mrs/Miss Shahabi,
You have not shown ONIOM in your route section but it is written in the output fragment data. can you upload your input file?
Dear Manhnaz,
It is evident that the output has onium fragment which is missing in the route section. I suspect that something has went wrong.
Sometimes gaussview fails to track the output file of gaussian09/03 if the location of the file is too much embedded in several folders and drives. Try to make the file location not more than two folders far.
Hallo, Mahnaz!
It seems that your calculations failed in geometry optimization during gradients evaluation. This might be caused optimization within z-matrix formalism. I propose to try the geometry optimization in Cartesian coordinates (replace "z-matrix" by "cartesian" in "opt" keyword).
Best wishes
mb
Hello friends..
I'm using gaussian 09, i run dft analysis for my compounds, i got results and i recevied out put file and input file ,text doucument also.actually wat is the problem is the output files are not open in the gauss view..the output files shows as recovered file fragment.so please tell me how can i resolved it?
Hi friends..
Thank you for your reply, the problem was solved.Actually the problem was gauss view software only,i just un -install the software and re-intalled it.
R. Suganya how to solve this problem.? i have calculated then i visualize the *out file. but gaussview give an error: "connection GLOG: Parse_Gauss_Coord() Failure reading oriented atomic coordinates Line Number 16233"
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