Thanks a lot for trying to help me!
This is the input file:
echo
start testdft
geometry
C -1.415400 3.015000 -1.167900
C 2.583600 2.292000 -0.721100
C 0.721100 -2.583700 2.292000
C 3.015000 -1.167900 1.415400
C -3.015000 -1.167900 1.415400
C -0.721100 -2.583600 2.292000
C -2.583600 2.292000 -0.721100
C -3.461300 -0.000000 0.694300
C 1.415400 3.015000 -1.167900
C 3.461300 -0.000000 0.694300
C -1.415400 -3.015000 -1.167900
C -2.292000 -0.721100 -2.583600
C 0.000000 0.694300 -3.461300
C 2.292000 -0.721100 -2.583700
C 1.415400 -3.015000 -1.167900
C -2.292000 0.721100 -2.583600
C 1.167900 1.415400 -3.015000
C 3.015000 -1.167900 -1.415400
C 0.694300 -3.461300 0.000000
C -2.583700 -2.292000 -0.721100
C 0.721100 2.583600 2.292000
C 1.167900 1.415400 3.015000
C 0.000000 0.694300 3.461300
C -1.167900 1.415400 3.015000
C -0.721100 2.583600 2.292000
C -0.694300 3.461300 0.000000
C 2.583700 2.292000 0.721100
C 2.292000 -0.721100 2.583600
C -1.167900 -1.415400 3.015000
C -3.015000 1.167900 1.415400
C 1.167900 -1.415400 3.015000
C -2.292000 -0.721100 2.583700
C -2.583600 2.292000 0.721100
C 0.694300 3.461300 0.000000
C 3.015000 1.167900 1.415400
C -0.694300 -3.461300 0.000000
C -3.015000 -1.167900 -1.415400
C -1.167900 1.415400 -3.015000
C 2.292000 0.721100 -2.583700
C 2.583600 -2.292000 -0.721100
C 1.167900 -1.415400 -3.015000
C 0.721100 -2.583600 -2.292000
C -0.721100 -2.583600 -2.292000
C -1.167900 -1.415400 -3.015000
C 0.000000 -0.694300 -3.461300
C 0.721100 2.583600 -2.292000
C 3.461300 -0.000000 -0.694300
C 1.415400 -3.015000 1.167900
C -2.583600 -2.292000 0.721100
C -3.015000 1.167900 -1.415400
C -2.292000 0.721100 2.583700
C -1.415400 3.015000 1.167900
C 1.415400 3.015000 1.167900
C 2.292000 0.721100 2.583600
C 0.000000 -0.694300 3.461300
C -1.415400 -3.015000 1.167900
C -3.461300 -0.000000 -0.694300
C -0.721100 2.583700 -2.292000
C 3.015000 1.167900 -1.415400
C 2.583600 -2.292000 0.721100
C 0.698110 -2.444049 7.152649
C -0.698110 -2.444049 6.767351
C -1.317862 -3.709847 6.486866
C -0.663632 -4.886321 6.702117
C 0.663632 -4.886321 7.217883
C 1.317862 -3.709847 7.433134
C 0.727562 -0.000000 6.960000
C -0.727562 -0.000000 6.960000
C -1.406045 -1.233179 6.711863
C 1.406045 -1.233179 7.208136
C 0.698110 2.444049 6.767351
C -0.698110 2.444049 7.152649
C -1.406045 1.233179 7.208137
C 1.406045 1.233179 6.711864
C 0.663632 4.886321 6.702117
C -0.663632 4.886321 7.217883
C -1.317862 3.709847 7.433134
C 1.317862 3.709847 6.486866
C 5.412989 -1.441857 8.768361
C 4.377278 -0.900537 9.526101
C 3.094401 -0.810388 8.992243
C 2.821836 -1.262415 7.694613
C 3.869531 -1.813113 6.947432
C 5.154360 -1.895814 7.476315
C 5.412989 1.441857 5.151639
C 5.154360 1.895814 6.443685
C 3.869531 1.813114 6.972568
C 2.821836 1.262415 6.225387
C 3.094402 0.810388 4.927757
C 4.377278 0.900537 4.393899
C -5.412989 -1.441857 5.151639
C -5.154360 -1.895813 6.443685
C -3.869532 -1.813113 6.972568
C -2.821836 -1.262415 6.225387
C -3.094401 -0.810388 4.927757
C -4.377278 -0.900537 4.393898
C -5.412989 1.441857 8.768361
C -4.377278 0.900537 9.526101
C -3.094401 0.810388 8.992243
C -2.821836 1.262415 7.694613
C -3.869531 1.813113 6.947432
C -5.154360 1.895814 7.476315
H -2.331757 -3.720414 6.112684
H -1.158464 -5.828013 6.492082
H 1.158464 -5.828013 7.427918
H 2.331757 -3.720414 7.807316
H 1.158464 5.828013 6.492082
H -1.158464 5.828013 7.427918
H -2.331757 3.720414 7.807316
H 6.413355 -1.511096 9.180864
H 4.565769 -0.551197 10.535445
H 2.288552 -0.394984 9.587036
H 3.675982 -2.166220 5.941541
H 5.955130 -2.315090 6.877302
H 6.413355 1.511096 4.739136
H 5.955130 2.315091 7.042698
H 3.675982 2.166220 7.978459
H 2.288552 0.394984 4.332964
H 4.565769 0.551197 3.384556
H -6.413355 -1.511096 4.739136
H -5.955130 -2.315090 7.042698
H -3.675982 -2.166220 7.978458
H -2.288552 -0.394984 4.332964
H -4.565769 -0.551198 3.384555
H -6.413355 1.511096 9.180864
H -4.565769 0.551197 10.535445
H -2.288552 0.394984 9.587036
H -3.675982 2.166220 5.941542
H -5.955130 2.315090 6.877302
H 2.331757 3.720414 6.112684
end
basis spherical
C* library aug-cc-pvtz
H* library aug-cc-pvtz
end
dft
xc b3lyp
convergence nolevelshifting
convergence diis 9
disp vdw 2
LB94
end
tddft
nroots 2
singlet
end
task tddft energy
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