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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Apr 2, 2024
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16 changes: 8 additions & 8 deletions notebooks/tutorial/C2H4_hf_ccpvdz.fchk
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
C2H4_cc-pvdz
Stability RHF CC-pVDZ
C2H4_cc-pvdz
Stability RHF CC-pVDZ
Number of atoms I 6
Info1-9 I N= 9
13 9 0 0 0 110
Expand All @@ -9,7 +9,7 @@ C2H4_cc-pvdz
Route C N= 14
#p hf/cc-pvdz stable=opt guess=read geom=check scf=(maxcycle
=900,verytightlineq,xqc) integral=grid=ultrafine density=cur
rent pop=(cm5,hlygat,mbs,npa) output=wfx
rent pop=(cm5,hlygat,mbs,npa) output=wfx
Charge I 0
Multiplicity I 1
Number of electrons I 16
Expand All @@ -34,8 +34,8 @@ Int Atom Types I N= 6
0 0 0 0 0 0
Force Field I 0
Atom Types C N= 6


MM charges R N= 6
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
Expand Down Expand Up @@ -2915,8 +2915,8 @@ Int Atom Modified Types I N= 6
0 0 0 0 0 0
Force Field I 0
Atom Modified Types C N= 6


Link Atoms I N= 6
0 0 0 0 0 0
Atom Modified MM Charges R N= 6
Expand Down Expand Up @@ -3804,4 +3804,4 @@ ClPar Real Params R N= 3200
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
Gaussian Version C N= 2
ES64L-G16RevC.01
ES64L-G16RevC.01
16 changes: 8 additions & 8 deletions notebooks/tutorial/C2H4_hf_ccpvtz.fchk
View file
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
C2H4_cc-pvtz
Stability RHF CC-pVTZ
C2H4_cc-pvtz
Stability RHF CC-pVTZ
Number of atoms I 6
Info1-9 I N= 9
13 9 0 0 0 110
Expand All @@ -9,7 +9,7 @@ C2H4_cc-pvtz
Route C N= 14
#p hf/cc-pvtz stable=opt guess=read geom=check scf=(maxcycle
=900,verytightlineq,xqc) integral=grid=ultrafine density=cur
rent pop=(cm5,hlygat,mbs,npa) output=wfx
rent pop=(cm5,hlygat,mbs,npa) output=wfx
Charge I 0
Multiplicity I 1
Number of electrons I 16
Expand All @@ -34,8 +34,8 @@ Int Atom Types I N= 6
0 0 0 0 0 0
Force Field I 0
Atom Types C N= 6


MM charges R N= 6
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
Expand Down Expand Up @@ -15250,8 +15250,8 @@ Int Atom Modified Types I N= 6
0 0 0 0 0 0
Force Field I 0
Atom Modified Types C N= 6


Link Atoms I N= 6
0 0 0 0 0 0
Atom Modified MM Charges R N= 6
Expand Down Expand Up @@ -16139,4 +16139,4 @@ ClPar Real Params R N= 3200
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
Gaussian Version C N= 2
ES64L-G16RevC.01
ES64L-G16RevC.01
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