HideyoshiNakazone/DicePlayer
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SetGlobas/MolHandling(fixes)/DicePlayer Translation

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Fixed Numerus functions in the SetGlobals file and MolHandling, translated DicePlayer and tested till, such as inertia_tensor, add_type, center_of_mass_to_origin. standard_orientation; and removed chglevel keyword

Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
This commit is contained in:
Vitor Hideyoshi
2021-10-24 00:55:11 -03:00
committed by Vitor Hideyoshi
parent 316acf4761
commit 6017f272b3
5 changed files with 64 additions and 77 deletions
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25
run.log
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@@ -2,10 +2,10 @@
############# Welcome to DICEPLAYER version 1.0 #############
##########################################################################################
Your python version is 3.8.8 (default, Apr 13 2021, 19:58:26)
[GCC 7.3.0]
Your python version is 3.8.12 (default, Oct 7 2021, 05:40:48)
[GCC 11.1.0]
Program started on Saturday, 25 Sep 2021 at 15:24:31
Program started on Sunday, 24 Oct 2021 at 00:46:13
Environment variables:
OMP_STACKSIZE = Not set
@@ -50,7 +50,6 @@ title = Diceplayer run
GAUSSIAN variables being used in this run:
------------------------------------------------------------------------------------------
chglevel = MP2/aug-cc-pVTZ
chgmult = 0 1
level = MP2/aug-cc-pVTZ
pop = chelpg
@@ -139,11 +138,11 @@ Molecule type 1:
Translating and rotating molecule to standard orientation... Done
New values:
Center of mass = ( -0.0000 , 0.0000 , 0.0000 )
Center of mass = ( -0.0000 , -0.0000 , -0.0000 )
Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03
Major principal axis = ( 1.000000 , 0.000000 , 0.000000 )
Inter principal axis = ( -0.000000 , 1.000000 , -0.000000 )
Minor principal axis = ( -0.000000 , 0.000000 , 1.000000 )
Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 )
Characteristic lengths = ( 11.97 , 5.27 , 2.99 )
Total mass = 226.28 au
Total charge = -0.0000 e
@@ -165,14 +164,14 @@ Molecule type 2:
Translating and rotating molecule to standard orientation... Done
New values:
Center of mass = ( 1.6067 , -1.0929 , 0.0026 )
Moments of inertia = 1.561638E+02 6.739391E+02 8.270247E+02
Major principal axis = ( 0.899747 , -0.436411 , 0.000541 )
Inter principal axis = ( 0.436411 , 0.899747 , -0.001219 )
Minor principal axis = ( 0.000045 , 0.001333 , 0.999999 )
Characteristic lengths = ( 5.67 , 5.05 , 1.51 )
Center of mass = ( 0.0000 , -0.0000 , 0.0000 )
Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02
Major principal axis = ( 1.000000 , -0.000000 , 0.000000 )
Inter principal axis = ( 0.000000 , 1.000000 , -0.000000 )
Minor principal axis = ( -0.000000 , 0.000000 , 1.000000 )
Characteristic lengths = ( 5.67 , 5.13 , 1.51 )
Total mass = 112.20 au
Total charge = -0.0000 e
Dipole moment = ( 1.8148 , 1.4689 , -0.0016 ) Total = 2.3347 Debye
Dipole moment = ( 1.7575 , 1.5369 , -0.0000 ) Total = 2.3347 Debye
==========================================================================================