Hello,
I’m new to qchem and I’m using 4.4 version in my lab.
I used mixed basis set for phenoxide to perform EOM-EE-CCSD.
After optimizing the penoxide at first, I checked the C2V symmetry and then turned the EOM calculation.
But
-EE_SINGLETS:
Inconsistent with the number of irreps in the molecule.
word came up.
The INPUT FILE I wrote is:
$molecule
-1 1
C 0.0000000 1.2151483 0.2410758
C 0.0000000 1.2041023 -1.1514372
C -0.0000000 0.0000000 1.0315022
C -0.0000000 -1.2151483 0.2410758
C -0.0000000 -1.2041023 -1.1514372
C 0.0000000 -0.0000000 -1.8807141
O -0.0000000 0.0000000 2.3055113
H 0.0000000 2.1625467 0.7878091
H 0.0000000 2.1578043 -1.6915752
H -0.0000000 -2.1625467 0.7878091
H -0.0000000 -2.1578043 -1.6915752
H 0.0000000 -0.0000000 -2.9727272
$end
$rem
BASIS = Mixed
EE_SINGLETS = [0,0,1,0]
GUI = 2
METHOD = EOM-CCSD
$end
$basis
C 1
S 9 1.00
6.665000D+03 6.920000D-04
1.000000D+03 5.329000D-03
2.280000D+02 2.707700D-02
6.471000D+01 1.017180D-01
2.106000D+01 2.747400D-01
7.495000D+00 4.485640D-01
2.797000D+00 2.850740D-01
5.215000D-01 1.520400D-02
1.596000D-01 -3.191000D-03
S 9 1.00
6.665000D+03 -1.460000D-04
1.000000D+03 -1.154000D-03
2.280000D+02 -5.725000D-03
6.471000D+01 -2.331200D-02
2.106000D+01 -6.395500D-02
7.495000D+00 -1.499810D-01
2.797000D+00 -1.272620D-01
5.215000D-01 5.445290D-01
1.596000D-01 5.804960D-01
S 1 1.00
1.596000D-01 1.000000D+00
S 1 1.00
0.0469000 1.0000000
P 4 1.00
9.439000D+00 3.810900D-02
2.002000D+00 2.094800D-01
5.456000D-01 5.085570D-01
1.517000D-01 4.688420D-01
P 1 1.00
1.517000D-01 1.000000D+00
P 1 1.00
0.0404100 1.0000000
D 1 1.00
5.500000D-01 1.0000000
D 1 1.00
0.1510000 1.0000000
S 1 1.00
1.37820E-2 1.0000000
S 1 1.00
4.04998E-3 1.0000000
S 1 1.00
1.19013E-3 1.0000000
S 1 1.00
3.4973E-4 1.0000000
S 1 1.00
1.02771E-04 1.0000000
S 1 1.00
3.02004E-05 1.0000000
S 1 1.00
8.87468E-06 1.0000000
C 2
S 9 1.00
6.665000D+03 6.920000D-04
1.000000D+03 5.329000D-03
2.280000D+02 2.707700D-02
6.471000D+01 1.017180D-01
2.106000D+01 2.747400D-01
7.495000D+00 4.485640D-01
2.797000D+00 2.850740D-01
5.215000D-01 1.520400D-02
1.596000D-01 -3.191000D-03
S 9 1.00
6.665000D+03 -1.460000D-04
1.000000D+03 -1.154000D-03
2.280000D+02 -5.725000D-03
6.471000D+01 -2.331200D-02
2.106000D+01 -6.395500D-02
7.495000D+00 -1.499810D-01
2.797000D+00 -1.272620D-01
5.215000D-01 5.445290D-01
1.596000D-01 5.804960D-01
S 1 1.00
1.596000D-01 1.000000D+00
S 1 1.00
0.0469000 1.0000000
P 4 1.00
9.439000D+00 3.810900D-02
2.002000D+00 2.094800D-01
5.456000D-01 5.085570D-01
1.517000D-01 4.688420D-01
P 1 1.00
1.517000D-01 1.000000D+00
P 1 1.00
0.0404100 1.0000000
D 1 1.00
5.500000D-01 1.0000000
D 1 1.00
0.1510000 1.0000000
S 1 1.00
1.37820E-2 1.0000000
S 1 1.00
4.04998E-3 1.0000000
S 1 1.00
1.19013E-3 1.0000000
S 1 1.00
3.4973E-4 1.0000000
S 1 1.00
1.02771E-04 1.0000000
S 1 1.00
3.02004E-05 1.0000000
S 1 1.00
8.87468E-06 1.0000000
C 3
S 9 1.00
6.665000D+03 6.920000D-04
1.000000D+03 5.329000D-03
2.280000D+02 2.707700D-02
6.471000D+01 1.017180D-01
2.106000D+01 2.747400D-01
7.495000D+00 4.485640D-01
2.797000D+00 2.850740D-01
5.215000D-01 1.520400D-02
1.596000D-01 -3.191000D-03
S 9 1.00
6.665000D+03 -1.460000D-04
1.000000D+03 -1.154000D-03
2.280000D+02 -5.725000D-03
6.471000D+01 -2.331200D-02
2.106000D+01 -6.395500D-02
7.495000D+00 -1.499810D-01
2.797000D+00 -1.272620D-01
5.215000D-01 5.445290D-01
1.596000D-01 5.804960D-01
S 1 1.00
1.596000D-01 1.000000D+00
S 1 1.00
0.0469000 1.0000000
P 4 1.00
9.439000D+00 3.810900D-02
2.002000D+00 2.094800D-01
5.456000D-01 5.085570D-01
1.517000D-01 4.688420D-01
P 1 1.00
1.517000D-01 1.000000D+00
P 1 1.00
0.0404100 1.0000000
D 1 1.00
5.500000D-01 1.0000000
D 1 1.00
0.1510000 1.0000000
S 1 1.00
1.37820E-2 1.0000000
S 1 1.00
4.04998E-3 1.0000000
S 1 1.00
1.19013E-3 1.0000000
S 1 1.00
3.4973E-4 1.0000000
S 1 1.00
1.02771E-04 1.0000000
S 1 1.00
3.02004E-05 1.0000000
S 1 1.00
8.87468E-06 1.0000000
C 4
S 9 1.00
6.665000D+03 6.920000D-04
1.000000D+03 5.329000D-03
2.280000D+02 2.707700D-02
6.471000D+01 1.017180D-01
2.106000D+01 2.747400D-01
7.495000D+00 4.485640D-01
2.797000D+00 2.850740D-01
5.215000D-01 1.520400D-02
1.596000D-01 -3.191000D-03
S 9 1.00
6.665000D+03 -1.460000D-04
1.000000D+03 -1.154000D-03
2.280000D+02 -5.725000D-03
6.471000D+01 -2.331200D-02
2.106000D+01 -6.395500D-02
7.495000D+00 -1.499810D-01
2.797000D+00 -1.272620D-01
5.215000D-01 5.445290D-01
1.596000D-01 5.804960D-01
S 1 1.00
1.596000D-01 1.000000D+00
S 1 1.00
0.0469000 1.0000000
P 4 1.00
9.439000D+00 3.810900D-02
2.002000D+00 2.094800D-01
5.456000D-01 5.085570D-01
1.517000D-01 4.688420D-01
P 1 1.00
1.517000D-01 1.000000D+00
P 1 1.00
0.0404100 1.0000000
D 1 1.00
5.500000D-01 1.0000000
D 1 1.00
0.1510000 1.0000000
S 1 1.00
1.37820E-2 1.0000000
S 1 1.00
4.04998E-3 1.0000000
S 1 1.00
1.19013E-3 1.0000000
S 1 1.00
3.4973E-4 1.0000000
S 1 1.00
1.02771E-04 1.0000000
S 1 1.00
3.02004E-05 1.0000000
S 1 1.00
8.87468E-06 1.0000000
C 5
S 9 1.00
6.665000D+03 6.920000D-04
1.000000D+03 5.329000D-03
2.280000D+02 2.707700D-02
6.471000D+01 1.017180D-01
2.106000D+01 2.747400D-01
7.495000D+00 4.485640D-01
2.797000D+00 2.850740D-01
5.215000D-01 1.520400D-02
1.596000D-01 -3.191000D-03
S 9 1.00
6.665000D+03 -1.460000D-04
1.000000D+03 -1.154000D-03
2.280000D+02 -5.725000D-03
6.471000D+01 -2.331200D-02
2.106000D+01 -6.395500D-02
7.495000D+00 -1.499810D-01
2.797000D+00 -1.272620D-01
5.215000D-01 5.445290D-01
1.596000D-01 5.804960D-01
S 1 1.00
1.596000D-01 1.000000D+00
S 1 1.00
0.0469000 1.0000000
P 4 1.00
9.439000D+00 3.810900D-02
2.002000D+00 2.094800D-01
5.456000D-01 5.085570D-01
1.517000D-01 4.688420D-01
P 1 1.00
1.517000D-01 1.000000D+00
P 1 1.00
0.0404100 1.0000000
D 1 1.00
5.500000D-01 1.0000000
D 1 1.00
0.1510000 1.0000000
S 1 1.00
1.37820E-2 1.0000000
S 1 1.00
4.04998E-3 1.0000000
S 1 1.00
1.19013E-3 1.0000000
S 1 1.00
3.4973E-4 1.0000000
S 1 1.00
1.02771E-04 1.0000000
S 1 1.00
3.02004E-05 1.0000000
S 1 1.00
8.87468E-06 1.0000000
C 6
S 9 1.00
6.665000D+03 6.920000D-04
1.000000D+03 5.329000D-03
2.280000D+02 2.707700D-02
6.471000D+01 1.017180D-01
2.106000D+01 2.747400D-01
7.495000D+00 4.485640D-01
2.797000D+00 2.850740D-01
5.215000D-01 1.520400D-02
1.596000D-01 -3.191000D-03
S 9 1.00
6.665000D+03 -1.460000D-04
1.000000D+03 -1.154000D-03
2.280000D+02 -5.725000D-03
6.471000D+01 -2.331200D-02
2.106000D+01 -6.395500D-02
7.495000D+00 -1.499810D-01
2.797000D+00 -1.272620D-01
5.215000D-01 5.445290D-01
1.596000D-01 5.804960D-01
S 1 1.00
1.596000D-01 1.000000D+00
S 1 1.00
0.0469000 1.0000000
P 4 1.00
9.439000D+00 3.810900D-02
2.002000D+00 2.094800D-01
5.456000D-01 5.085570D-01
1.517000D-01 4.688420D-01
P 1 1.00
1.517000D-01 1.000000D+00
P 1 1.00
0.0404100 1.0000000
D 1 1.00
5.500000D-01 1.0000000
D 1 1.00
0.1510000 1.0000000
S 1 1.00
1.37820E-2 1.0000000
S 1 1.00
4.04998E-3 1.0000000
S 1 1.00
1.19013E-3 1.0000000
S 1 1.00
3.4973E-4 1.0000000
S 1 1.00
1.02771E-04 1.0000000
S 1 1.00
3.02004E-05 1.0000000
S 1 1.00
8.87468E-06 1.0000000
O 7
aug-cc-pVDZ
H 8
aug-cc-pVDZ
H 9
aug-cc-pVDZ
H 10
aug-cc-pVDZ
H 11
aug-cc-pVDZ
H 12
aug-cc-pVDZ
$end
What is the problem?