Author Topic: Strange Hessian Format  (Read 4576 times)

basklau

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Strange Hessian Format
« on: August 07, 2008, 09:30:31 AM »
Hi,

i did a NumForce calculation for an excited state. But unfortunately it resulted in a strange hessian output and when producing the aoforce.out file it crashes with "forrtl: severe (64): input conversion error, unit 1, file /home/basklau/job_GEO_EX1_B3LYP_very_tight/numforce/hessian". And the hessian looks like: $hessian
 1  1***************1462.7993902751   0.00000000004740.1142507527***************
 1  2   0.0000000000*************** 984.6822612890   0.0000000000***************
 1  3 712.8398652006   0.00000000003850.9737691182***************   0.0000000000
 1  44813.4404968111-920.9882597411   0.0000000000-675.54883183812351.5381872974
 1  5   0.0000000000-306.5686212916 -90.3115456874   0.0000000000 855.6305813318
 1  6 -19.2179584984   0.0000000000 627.9357035624-130.0907748622   0.0000000000
 1  7-442.8624737623 161.8203296227   0.0000000000 -75.9175023146  -9.1876483323
...

Does anyone has a solution?

basklau