More methane2
2
more methane2.input %chk=ftirone.chk %mem=3840MB %nproc=2 # hf/6-31g Opt Freq %chk=ftirtwo.chk %Mem=800MB %NProc=2 # HF/aug-cc-pVTZ SCF=tight 6D 10F Gfinput PUNCH=MO Freq=HPModes Title 0 1 H 0.79138 -0.87980 2.03249 C 0.26366 -0.72444 1.07216 H -0.47492 -1.54680 0.99753 C 1.25052 -0.80357 -0.08300 H 2.16150 -0.21372 0.14558 H 1.59219 -1.84849 -0.21762 C 0.67983 -0.29702 -1.35910 H 1.23280 -0.55291 -2.26976 C -0.42907 0.44188 -1.42057 H -0.81320 0.79530 -2.38393 C -1.22309 0.81940 -0.22147 H -1.54533 1.87564 -0.30650 H -2.15452 0.21743 -0.22112 C -0.45734 0.61260 1.07678 H 0.27506 1.43142 1.22026 H -1.14948 0.67309 1.93827
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Transcript of More methane2
more methane2.input
%chk=ftirone.chk
%mem=3840MB
%nproc=2
# hf/6-31g Opt Freq
%chk=ftirtwo.chk
%Mem=800MB
%NProc=2# HF/aug-cc-pVTZ SCF=tight 6D 10F Gfinput PUNCH=MO Freq=HPModes
Title
0 1H 0.79138 -0.87980 2.03249C 0.26366 -0.72444 1.07216H -0.47492 -1.54680 0.99753C 1.25052 -0.80357 -0.08300H 2.16150 -0.21372 0.14558H 1.59219 -1.84849 -0.21762C 0.67983 -0.29702 -1.35910H 1.23280 -0.55291 -2.26976C -0.42907 0.44188 -1.42057H -0.81320 0.79530 -2.38393C -1.22309 0.81940 -0.22147H -1.54533 1.87564 -0.30650H -2.15452 0.21743 -0.22112C -0.45734 0.61260 1.07678H 0.27506 1.43142 1.22026H -1.14948 0.67309 1.93827
Title Card Required
0 1
C 0.80597015 -1.20895521 0.00000000
H 1.16262458 -2.21776521 0.00000000
H 1.16264299 -0.70455702 0.87365150
H 1.16264299 -0.70455702 -0.87365150
H -0.26402985 -1.20894202 0.00000000
END
