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%nprocshared=32
%mem=125GB
%chk=/paramecium86/An_tddft_freq1.chk
# opt td cam-b3lyp/6-311+g(d,p) freq=savenm
Title Card Required
0 1
C -6.15565266 -2.44027333 -0.01291600
C -4.79102966 -2.44027333 -0.01291600
C -4.05813866 -1.20905233 -0.01291600
C -4.78213566 0.02269467 -0.01843400
C -6.21437566 -0.01879633 -0.01973400
C -6.87815866 -1.21108933 -0.01636300
C -2.65923766 -1.18616333 -0.00802000
C -4.08175866 1.23386167 -0.02015500
C -2.68281766 1.25674567 -0.01453000
C -1.95884866 0.02504267 -0.00711000
C -0.52666666 0.06666667 0.00000000
H 0.01920334 -0.88886033 0.00660100
C 0.13707034 1.25902167 0.00104200
C -0.58541266 2.48813667 -0.00713000
C -1.95005566 2.48799167 -0.01449700
H -2.10153466 -2.13540033 -0.00370100
H -6.72152466 -3.38355133 -0.01051200
H -4.22170366 -3.38200733 -0.00981000
H -6.76018866 0.93674967 -0.02433800
H -7.97755666 -1.24725433 -0.01779400
H -4.63989766 2.18284267 -0.02442300
H 1.23647634 1.29492567 0.00720200
H -0.01933266 3.43131367 -0.00603500
H -2.51959866 3.42960867 -0.02076900
µÚ¶þ²½£º
%nprocshared=32
%mem=100GB
%chk=/paramecium86/An_tddft_freq1_2.chk
# opt cam-b3lyp/6-311+g(d,p) freq(FC,emission)
Title Card Required
0 1
C -6.15565266 -2.44027333 -0.01291600
C -4.79102966 -2.44027333 -0.01291600
C -4.05813866 -1.20905233 -0.01291600
C -4.78213566 0.02269467 -0.01843400
C -6.21437566 -0.01879633 -0.01973400
C -6.87815866 -1.21108933 -0.01636300
C -2.65923766 -1.18616333 -0.00802000
C -4.08175866 1.23386167 -0.02015500
C -2.68281766 1.25674567 -0.01453000
C -1.95884866 0.02504267 -0.00711000
C -0.52666666 0.06666667 0.00000000
H 0.01920334 -0.88886033 0.00660100
C 0.13707034 1.25902167 0.00104200
C -0.58541266 2.48813667 -0.00713000
C -1.95005566 2.48799167 -0.01449700
H -2.10153466 -2.13540033 -0.00370100
H -6.72152466 -3.38355133 -0.01051200
H -4.22170366 -3.38200733 -0.00981000
H -6.76018866 0.93674967 -0.02433800
H -7.97755666 -1.24725433 -0.01779400
H -4.63989766 2.18284267 -0.02442300
H 1.23647634 1.29492567 0.00720200
H -0.01933266 3.43131367 -0.00603500
H -2.51959866 3.42960867 -0.02076900
/paramecium86/An_tddft_freq1.chk |
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