<![CDATA[Multiwfn forum / Segmentation fault when opening wfn file]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=11 Mon, 30 Oct 2017 12:10:17 +0000 FluxBB <![CDATA[Re: Segmentation fault when opening wfn file]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=33#p33 Hi,

In this forum in fact you can upload attachement, please check //www.umsyar.com/wfnbbs/viewtopic.php?id=3
Please upload file, so that I can better check the reason. If you are really unable to upload file, please send the file to my mailbox: sobereva[at]sina.com.
Multiwfn is able to normally recognize Cl.

]]>
Mon, 30 Oct 2017 12:10:17 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=33#p33
<![CDATA[Segmentation fault when opening wfn file]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=32#p32 Hi there

I'm getting a segmentation fault when I try to run the following wfn file with Multiwfn. The same file works in other wavefunction analysis programs and I have no problem loading other wfn files in Multiwfn. The only thing that is different is that this file contains a second-row element (Cl).

What might be the problem?

There doesn't seem to be a way of attaching a file so I'll copy it below:

Molden2AIM, Version 2.0.6 (06/09/2012)      Time: Thu Aug 10 11:23:10 2017
GAUSSIAN       18 MOL ORBITALS  308 PRIMITIVES    7 NUCLEI
O  1  (CENTRE  1)  -0.00001859 1.86939273 -0.17407187 CHARGE = 8.0
H  2  (CENTRE  2)  0.00007313 1.02365874 1.49412874 CHARGE = 1.0
N  3  (CENTRE  3)  0.00001329 -0.50280400 4.50543394 CHARGE = 7.0
H  4  (CENTRE  4)  -1.53908922 -0.07157094 5.55790484 CHARGE = 1.0
H  5  (CENTRE  5)  -0.00085366 -2.40217975 4.26539266 CHARGE = 1.0
H  6  (CENTRE  6)  1.53981208 -0.07243356 5.55725352 CHARGE = 1.0
Cl  7  (CENTRE  7)  0.00000478 -0.60169585 -2.18119428 CHARGE = 17.0
CENTRE ASSIGNMENTS  1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
CENTRE ASSIGNMENTS  1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
CENTRE ASSIGNMENTS  1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
CENTRE ASSIGNMENTS  1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3
CENTRE ASSIGNMENTS  3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
CENTRE ASSIGNMENTS  3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
CENTRE ASSIGNMENTS  3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4
CENTRE ASSIGNMENTS  4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5
CENTRE ASSIGNMENTS  5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7
CENTRE ASSIGNMENTS  7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7
CENTRE ASSIGNMENTS  7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7
CENTRE ASSIGNMENTS  7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7
CENTRE ASSIGNMENTS  7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7
CENTRE ASSIGNMENTS  7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7
CENTRE ASSIGNMENTS  7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7
CENTRE ASSIGNMENTS  7 7 7 7 7 7 7 7
TYPE ASSIGNMENTS   1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
TYPE ASSIGNMENTS   1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 2 3
TYPE ASSIGNMENTS   4 2 3 4 2 3 4 2 3 4 5 6 7 8 9 10 5 6 7 8
TYPE ASSIGNMENTS   9 10 1 1 1 1 1 1 1 2 3 4 2 3 4 1 1 1 1 1
TYPE ASSIGNMENTS   1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2
TYPE ASSIGNMENTS   2 2 2 3 3 3 3 3 4 4 4 4 4 2 3 4 2 3 4 2
TYPE ASSIGNMENTS   3 4 2 3 4 5 6 7 8 9 10 5 6 7 8 9 10 1 1 1
TYPE ASSIGNMENTS   1 1 1 1 2 3 4 2 3 4 1 1 1 1 1 1 1 2 3 4
TYPE ASSIGNMENTS   2 3 4 1 1 1 1 1 1 1 2 3 4 2 3 4 1 1 1 1
TYPE ASSIGNMENTS   1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
TYPE ASSIGNMENTS   1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
TYPE ASSIGNMENTS   1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3
TYPE ASSIGNMENTS   3 3 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2
TYPE ASSIGNMENTS   3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 3
TYPE ASSIGNMENTS   4 2 3 4 2 3 4 2 3 4 5 6 7 8 9 10 5 6 7 8
TYPE ASSIGNMENTS   9 10 5 6 7 8 9 10
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-0.78065366D-02 -0.48845898D-02 0.12464393D-06
END DATA
THE HF ENERGY =   0.000000000000 THE VIRIAL( -V/T)=  2.00000000


$MOSPIN $END
3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3

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