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input_p2ta.nw
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input_p2ta.nw
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START p2ta_eomccsd
PERMANENT_DIR /dtemp/kowalski
MEMORY stack 1200 mb heap 100 mb global 1500 mb noverify
GEOMETRY units angstrom
SYMMETRY d2h
H -12.82461990 -1.34441500 0.00000000
H -12.82461990 1.34441500 0.00000000
C -11.97841099 -0.67594620 0.00000000
C -11.97841099 0.67594620 0.00000000
H -10.94514224 -3.16984607 0.00000000
H -10.94514224 3.16984607 0.00000000
C -10.58266488 -1.08330946 0.00000000
C -10.58266488 1.08330946 0.00000000
C -10.16826656 -2.41701954 0.00000000
C -10.16826656 2.41701954 0.00000000
N -9.76211904 0.00000000 0.00000000
H -9.07947451 -5.10429627 0.00000000
H -9.07947451 5.10429627 0.00000000
C -8.86504393 -2.89173199 0.00000000
C -8.86504393 2.89173199 0.00000000
C -8.42239241 -4.25076494 0.00000000
C -8.42239241 4.25076494 0.00000000
H -7.74886175 -1.10580132 0.00000000
H -7.74886175 1.10580132 0.00000000
N -7.73584565 -2.11519955 0.00000000
N -7.73584565 2.11519955 0.00000000
C -7.05528398 -4.25103467 0.00000000
C -7.05528398 4.25103467 0.00000000
C -6.61124147 -2.89159923 0.00000000
C -6.61124147 2.89159923 0.00000000
H -6.39726669 -5.10356325 0.00000000
H -6.39726669 5.10356325 0.00000000
N -5.65561541 0.00000000 0.00000000
C -5.29948753 -2.42966649 0.00000000
C -5.29948753 2.42966649 0.00000000
C -4.87131225 -1.11006337 0.00000000
C -4.87131225 1.11006337 0.00000000
H -4.52044475 -3.17947259 0.00000000
H -4.52044475 3.17947259 0.00000000
C -3.46110145 -0.71787974 0.00000000
C -3.46110145 0.71787974 0.00000000
N -2.38191028 -1.44279686 0.00000000
N -2.38191028 1.44279686 0.00000000
C -1.21241473 -0.72467625 0.00000000
C -1.21241473 0.72467625 0.00000000
H 0.00000000 -2.48972260 0.00000000
C 0.00000000 -1.40938137 0.00000000
C 0.00000000 1.40938137 0.00000000
H 0.00000000 2.48972260 0.00000000
C 1.21241473 -0.72467625 0.00000000
C 1.21241473 0.72467625 0.00000000
N 2.38191028 -1.44279686 0.00000000
N 2.38191028 1.44279686 0.00000000
C 3.46110145 -0.71787974 0.00000000
C 3.46110145 0.71787974 0.00000000
H 4.52044475 -3.17947259 0.00000000
H 4.52044475 3.17947259 0.00000000
C 4.87131225 -1.11006337 0.00000000
C 4.87131225 1.11006337 0.00000000
C 5.29948753 -2.42966649 0.00000000
C 5.29948753 2.42966649 0.00000000
N 5.65561541 0.00000000 0.00000000
H 6.39726669 -5.10356325 0.00000000
H 6.39726669 5.10356325 0.00000000
C 6.61124147 -2.89159923 0.00000000
C 6.61124147 2.89159923 0.00000000
C 7.05528398 -4.25103467 0.00000000
C 7.05528398 4.25103467 0.00000000
N 7.73584565 -2.11519955 0.00000000
N 7.73584565 2.11519955 0.00000000
H 7.74886175 -1.10580132 0.00000000
H 7.74886175 1.10580132 0.00000000
C 8.42239241 -4.25076494 0.00000000
C 8.42239241 4.25076494 0.00000000
C 8.86504393 -2.89173199 0.00000000
C 8.86504393 2.89173199 0.00000000
H 9.07947451 -5.10429627 0.00000000
H 9.07947451 5.10429627 0.00000000
N 9.76211904 0.00000000 0.00000000
C 10.16826656 -2.41701954 0.00000000
C 10.16826656 2.41701954 0.00000000
C 10.58266488 -1.08330946 0.00000000
C 10.58266488 1.08330946 0.00000000
H 10.94514224 -3.16984607 0.00000000
H 10.94514224 3.16984607 0.00000000
C 11.97841099 -0.67594620 0.00000000
C 11.97841099 0.67594620 0.00000000
H 12.82461990 -1.34441500 0.00000000
H 12.82461990 1.34441500 0.00000000
END
BASIS spherical
* library cc-pvdz
END
SCF
thresh 1.0e-8
tol2e 1.0e-8
singlet
rhf
maxiter 100
END
TCE
freeze atomic
2eorb
2emet 14
split 2
attilesize 40
ccsd
tilesize 30
thresh 1.0d-3
nroots 1
maxiter 300
symmetry
targetsym b1g
END
TASK TCE ENERGY