This is my input file
echo
start cytosine_oh
geometry units bohr noautosym
C -0.88585950 -2.67531900 -0.80252415
C 1.83250395 -1.94806964 -0.92232063
C 2.46979608 0.59626734 -0.06738289
N 0.81506782 2.35228727 0.44314268
C -1.72632547 1.87745746 -0.06014199
N -2.37724606 -0.45255919 -1.16224647
O -3.38053327 3.44647379 0.33508870
N 4.94688010 1.13240987 0.21358662
H -1.35612541 -4.08910710 -2.24485177
H 3.28179767 -3.38084721 -1.21836650
H -4.28198798 -0.71685946 -1.16156268
H 5.41251821 2.86592369 0.88241272
H 6.28781773 -0.21710736 0.06809531
O -1.36453915 -3.96811090 1.54700866
H -1.18842914 -2.71714154 2.88370944
end
basis spherical
H S
33.8650140 0.0060680
5.0947880 0.0453160
1.1587860 0.2028460
0.3258400 0.5037090
H S
0.1027410 1.0000000
H S
0.0324000 1.0000000
H P
1.1588000 0.1884400
0.3258000 0.8824200
H P
0.1027000 0.1178000
0.0324000 0.0042000
- BASIS SET: (10s,6p,4d) -> [5s,3p,2d]
C S
5240.6353000 0.0009370
782.2048000 0.0072280
178.3508300 0.0363440
50.8159420 0.1306000
16.8235620 0.3189310
C S
6.1757760 0.4387420
2.4180490 0.2149740
C S
0.5119000 1.0000000
C S
0.1565900 1.0000000
C S
0.0479000 1.0000000
C P
18.8418000 0.0138870
4.1592400 0.0862790
1.2067100 0.2887440
0.3855400 0.4994110
C P
0.1219400 1.0000000
C P
0.0385680 1.0000000
C D
1.2067000 0.2628500
0.3855000 0.8043000
C D
0.1219000 0.6535000
0.0386000 0.8636000
- BASIS SET: (10s,6p,4d) -> [5s,3p,2d]
N S
8104.0716000 0.0008020
1216.0215000 0.0061740
277.2342800 0.0312330
76.9040230 0.1151980
25.8744190 0.2969510
N S
9.3467670 0.4473490
3.5797940 0.2450030
N S
0.7396100 1.0000000
N S
0.2226170 1.0000000
N S
0.0670060 1.0000000
N P
26.8689870 0.0144780
5.9912270 0.0911560
1.7508420 0.2974200
0.5605110 0.4937960
N P
0.1759480 1.0000000
N P
0.0552310 1.0000000
N D
1.7508000 0.2247700
0.5605000 0.6595600
N D
0.1795900 0.8713600
0.0552000 0.7042200
- BASIS SET: (10s,6p,4d) -> [5s,3p,2d]
O S
10662.2850000 0.0007990
1599.7097000 0.0061530
364.7252600 0.0311570
103.6517900 0.1155960
33.9058050 0.3015520
O S
12.2874690 0.4448700
4.7568050 0.2431720
O S
1.0042710 1.0000000
O S
0.3006860 1.0000000
O S
0.0900300 1.0000000
O P
34.8564630 0.0156480
7.8431310 0.0981970
2.3062490 0.3077680
0.7231640 0.4924700
O P
0.2148820 1.0000000
O P
0.0638500 1.0000000
O D
2.3062000 0.2027000
0.7232000 0.5791000
O D
0.2149000 0.7854500
0.0639000 0.5338700
end
scf
thresh 1e-10
tol2e 1e-10
doublet
uhf
end
tce
freeze atomic
tilesize 40
thresh 1e-4
ccsd
nroots 1
end
task tce energy
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