atthar
attharquantum@gmail.com
I want to perform analysis AIM from Firefly/PC-GAMESS output. However, the Firefly output is different from Gaussian 09 when i do AIM calculation with Gaussian 09. Here is the some part of Gaussian 09 output for AIM calculation :
....
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Properties of atoms in molecules using the SCF density.
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I. ATTRACTORS
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Attr. Cartesian Coordinates Nucleus Density
X Y Z (Distance) Total Spin
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1 0.000000 0.000000 0.000000 C (0.000000) 0.11752E+03 0.00000E+00
2 1.129611 -1.462764 -0.727409 H (0.035849) 0.43147E+00 0.00000E+00
3 -1.915415 -0.499939 -0.161468 H (0.035849) 0.43147E+00 0.00000E+00
4 0.337320 1.668395 -1.023472 H (0.035849) 0.43147E+00 0.00000E+00
5 0.448483 0.294307 1.912347 H (0.035849) 0.43147E+00 0.00000E+00
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II. CRITICAL POINTS ON ATTRACTOR INTERACTION LINES
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Line Attractors Cartesian Coordinates Density
A B X Y Z Total Spin
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1 2 1 0.725740 -0.939780 -0.467337 0.28203E+00 0.00000E+00
2 3 1 -1.230594 -0.321195 -0.103738 0.28203E+00 0.00000E+00
3 4 1 0.216717 1.071892 -0.657549 0.28203E+00 0.00000E+00
4 5 1 0.288136 0.189083 1.228623 0.28203E+00 0.00000E+00
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Line Density Ellipticity Hessian eigenvalues and eigenvectors
Laplacian Eig X Y Z
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1 -0.9842E+00 0.3040E-06 -0.7371E+00 0.43395 -0.10958 0.89425
-0.7371E+00 0.69873 0.66752 -0.25727
0.4899E+00 -0.56874 0.73648 0.36624
2 -0.9842E+00 0.6158E-06 -0.7371E+00 0.25216 -0.78203 -0.56996
-0.7371E+00 -0.07989 0.57015 -0.81764
0.4899E+00 0.96438 0.25171 0.08130
3 -0.9842E+00 0.6903E-06 -0.7371E+00 0.66115 -0.48488 -0.57252
-0.7371E+00 0.73078 0.24346 0.63772
0.4899E+00 -0.16984 -0.84001 0.51530
4 -0.9842E+00 0.7500E-06 -0.7371E+00 0.75791 -0.64767 -0.07807
-0.7371E+00 -0.61203 -0.74738 0.25855
0.4899E+00 -0.22580 -0.14818 -0.96284
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Line Buckling Distance to attractor A Distance to attractor B Angle dev.
Arc Line Differ. Arc Line Differ. A B
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1 0.0000 0.71011 0.71011 0.00000 1.27604 1.27604 0.00000 0.00 0.00
2 0.0000 0.71011 0.71011 0.00000 1.27604 1.27604 0.00000 0.00 0.00
3 0.0000 0.71011 0.71011 0.00000 1.27604 1.27604 0.00000 0.00 0.00
4 0.0000 0.71011 0.71011 0.00000 1.27604 1.27604 0.00000 0.00 0.00
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5 attractors - 4 bond point(s) + 0 ring point(s) - 0 cage point(s) = 1
...
There is no anything like that in the Firefly output when i perform AIM calculation. How do I analyze the result of AIM calculation from Firefly output? Do I must create a .wfn file from punch file of Firefly calculation, then I run that .wfn file using AIM package like AIM2000 or AIMAII and i will get the similar result with gaussian output? Or are there any suggestion in order to i can analyze AIM result from Firefly output?
Thank you very much for your help and your attention.
My best regards,
atthar