ouput of EOM-CCSD
This commit is contained in:
parent
9b278e4c72
commit
b8072d9f63
@ -10,10 +10,10 @@
|
||||
NotebookFileLineBreakTest
|
||||
NotebookFileLineBreakTest
|
||||
NotebookDataPosition[ 158, 7]
|
||||
NotebookDataLength[ 10194, 265]
|
||||
NotebookOptionsPosition[ 9625, 247]
|
||||
NotebookOutlinePosition[ 10019, 263]
|
||||
CellTagsIndexPosition[ 9976, 260]
|
||||
NotebookDataLength[ 14150, 355]
|
||||
NotebookOptionsPosition[ 13584, 337]
|
||||
NotebookOutlinePosition[ 13975, 353]
|
||||
CellTagsIndexPosition[ 13932, 350]
|
||||
WindowFrame->Normal*)
|
||||
|
||||
(* Beginning of Notebook Content *)
|
||||
@ -26,7 +26,7 @@ Cell[BoxData[
|
||||
CellChangeTimes->{{3.813561756572228*^9, 3.813561772072887*^9}, {
|
||||
3.813561828220059*^9, 3.813561852485653*^9}, {3.813562603029868*^9,
|
||||
3.813562623106872*^9}},
|
||||
CellLabel->"In[71]:=",ExpressionUUID->"b9f5e422-04ae-445d-8113-1a0b25cba479"],
|
||||
CellLabel->"In[54]:=",ExpressionUUID->"b9f5e422-04ae-445d-8113-1a0b25cba479"],
|
||||
|
||||
Cell[CellGroupData[{
|
||||
|
||||
@ -43,47 +43,66 @@ Cell[BoxData[{
|
||||
"\"\<h2_qchem_energy_sf_cis_double_exc.txt\>\"", ",", "\"\<List\>\""}],
|
||||
"]"}]}], ";"}], "\[IndentingNewLine]",
|
||||
RowBox[{
|
||||
RowBox[{"newdata", " ", "=", " ",
|
||||
RowBox[{"data", " ", "-",
|
||||
RowBox[{"2", " ", "*",
|
||||
RowBox[{"(",
|
||||
RowBox[{"-", "0.4998099076"}], ")"}]}]}]}],
|
||||
RowBox[{"data2", "=",
|
||||
RowBox[{"Import", "[",
|
||||
RowBox[{"\"\<h2_qchem_energy_triplet_cis.txt\>\"", ",", "\"\<List\>\""}],
|
||||
"]"}]}], " ",
|
||||
RowBox[{"(*",
|
||||
RowBox[{
|
||||
RowBox[{"-", "2"}], " ", "*",
|
||||
RowBox[{"(",
|
||||
RowBox[{"-", "0.4998099076"}], ")"}]}], "*)"}],
|
||||
";"}], "\[IndentingNewLine]",
|
||||
RowBox[{
|
||||
RowBox[{"newdata1", " ", "=", " ",
|
||||
RowBox[{"data1", " ", "-",
|
||||
RowBox[{"2", " ", "*",
|
||||
RowBox[{"(",
|
||||
RowBox[{"-", "0.4998099076"}], ")"}]}]}]}],
|
||||
RowBox[{"newdata", " ", "=", " ", "data"}], " ",
|
||||
RowBox[{"(*",
|
||||
RowBox[{
|
||||
RowBox[{"-", "2"}], " ", "*",
|
||||
RowBox[{"(",
|
||||
RowBox[{"-", "0.4998099076"}], ")"}]}], "*)"}],
|
||||
";"}], "\[IndentingNewLine]",
|
||||
RowBox[{
|
||||
RowBox[{"newdata1", " ", "=", " ", "data1"}], " ",
|
||||
RowBox[{"(*",
|
||||
RowBox[{
|
||||
RowBox[{"-", "2"}], " ", "*",
|
||||
RowBox[{"(",
|
||||
RowBox[{"-", "0.4998099076"}], ")"}]}], "*)"}],
|
||||
";"}], "\[IndentingNewLine]",
|
||||
RowBox[{
|
||||
RowBox[{"coord", " ", "=", " ",
|
||||
RowBox[{"Import", "[",
|
||||
RowBox[{"\"\<seq\>\"", ",", "\"\<List\>\""}], "]"}]}],
|
||||
RowBox[{
|
||||
RowBox[{"Import", "[",
|
||||
RowBox[{"\"\<seq\>\"", ",", "\"\<List\>\""}], "]"}], "*", "1.89"}]}],
|
||||
";"}], "\[IndentingNewLine]",
|
||||
RowBox[{
|
||||
RowBox[{"coord1", " ", "=", " ",
|
||||
RowBox[{"Import", "[",
|
||||
RowBox[{"\"\<seq\>\"", ",", "\"\<List\>\""}], "]"}]}],
|
||||
";"}], "\[IndentingNewLine]",
|
||||
RowBox[{
|
||||
RowBox[{"Import", "[",
|
||||
RowBox[{"\"\<seq\>\"", ",", "\"\<List\>\""}], "]"}], "*", " ",
|
||||
"1.89"}]}], ";"}], "\[IndentingNewLine]",
|
||||
RowBox[{
|
||||
RowBox[{
|
||||
RowBox[{"plot", " ", "=", " ",
|
||||
RowBox[{"Transpose", "@",
|
||||
RowBox[{"{",
|
||||
RowBox[{"coord", ",", "newdata"}], "}"}]}]}], ";"}],
|
||||
RowBox[{"plot", " ", "=", " ",
|
||||
RowBox[{"Transpose", "@",
|
||||
RowBox[{"{",
|
||||
RowBox[{"coord", ",", "newdata"}], "}"}]}]}], ";",
|
||||
RowBox[{"(*",
|
||||
RowBox[{"or", " ", "using", " ",
|
||||
RowBox[{"Thread", "[",
|
||||
RowBox[{"{",
|
||||
RowBox[{"coord", ",", "newdata"}], "}"}], "]"}]}],
|
||||
"*)"}]}], "\[IndentingNewLine]",
|
||||
RowBox[{
|
||||
RowBox[{"coord", ",", "newdata"}], "}"}], "]"}]}], "*)"}],
|
||||
"\[IndentingNewLine]",
|
||||
RowBox[{"plot1", " ", "=", " ",
|
||||
RowBox[{"Transpose", "@",
|
||||
RowBox[{"{",
|
||||
RowBox[{"coord1", ",", "newdata1"}], "}"}]}]}],
|
||||
";"}], "\[IndentingNewLine]",
|
||||
RowBox[{
|
||||
RowBox[{"plot2", " ", "=", " ",
|
||||
RowBox[{"Transpose", "@",
|
||||
RowBox[{"{",
|
||||
RowBox[{"coord1", ",", "data2"}], "}"}]}]}],
|
||||
";"}], "\[IndentingNewLine]",
|
||||
RowBox[{"ListPlot", "[",
|
||||
RowBox[{
|
||||
RowBox[{"{",
|
||||
@ -91,14 +110,20 @@ Cell[BoxData[{
|
||||
RowBox[{"Labeled", "[",
|
||||
RowBox[{"plot", ",", "\"\<GS\>\""}], "]"}], ",",
|
||||
RowBox[{"Labeled", "[",
|
||||
RowBox[{"plot1", ",", "\"\<Double excitation\>\""}], "]"}]}], "}"}],
|
||||
RowBox[{"plot1", ",", "\"\<Double excitation\>\""}], "]"}], ",",
|
||||
RowBox[{"Labeled", "[",
|
||||
RowBox[{"plot2", ",", "\"\<Simple excitation\>\""}], "]"}]}], "}"}],
|
||||
",",
|
||||
RowBox[{"Joined", "\[Rule]", "True"}], ",",
|
||||
RowBox[{"AxesLabel", "\[Rule]", "\"\<E (au)\>\""}]}], "]"}]}], "Input",
|
||||
CellChangeTimes->{{3.813562004515737*^9, 3.813562091672614*^9}, {
|
||||
3.8135624096612253`*^9, 3.8135624196572742`*^9}, {3.8135625348281937`*^9,
|
||||
3.813562544977168*^9}, {3.8135626371792717`*^9, 3.813562659710936*^9}},
|
||||
CellLabel->"In[81]:=",ExpressionUUID->"3c70562a-bbfd-4e81-bbed-033026d07e95"],
|
||||
3.813562544977168*^9}, {3.8135626371792717`*^9, 3.813562659710936*^9}, {
|
||||
3.8147903004216022`*^9, 3.814790309511973*^9}, {3.814790341695059*^9,
|
||||
3.814790396243273*^9}, {3.81479055801766*^9, 3.814790592471465*^9}, {
|
||||
3.814790634536385*^9, 3.814790656043344*^9}},
|
||||
CellLabel->
|
||||
"In[132]:=",ExpressionUUID->"3c70562a-bbfd-4e81-bbed-033026d07e95"],
|
||||
|
||||
Cell[BoxData[
|
||||
GraphicsBox[{{}, {{{}, {},
|
||||
@ -106,67 +131,101 @@ Cell[BoxData[
|
||||
{RGBColor[0.368417, 0.506779, 0.709798], PointSize[
|
||||
0.009166666666666668], AbsoluteThickness[1.6], LineBox[CompressedData["
|
||||
|
||||
1:eJwtzQFIE1EYwPGnW9PZVmeWA8HaKqaEsJFQC6L3YGxSsRpbibGya5CsKCww
|
||||
HUUwE8nIYgUOKxFWsQjTBhKSyu0WJIxtlZOwjGKwHBSFGxu6UVjvvO+D4/jz
|
||||
vvd7Gme77WwpQqiRfsJfnCRm0aeV07tHQo1rk8LqUXuf7vx0qG1t0tgt6+56
|
||||
WhkOPXwgzA9slbw7rukPh+IxYX7hYKcnkwnzIdHLYOtFlYnxc7Cfxbw5WXtX
|
||||
OwV+DjNb5y5Md0/A/Txmv+LWofw4vLeM+ZaGjqOBIHgFzDJp2c4TI+AVsVrr
|
||||
WJzdHgDvD/YYpE3uUT94f7HH5zxgST0CbxXz0RfxBX4APERIyeeGjzEv7COC
|
||||
rqifGV/fAr+EIGyMem73wP1Sgvazxtob1+E9CUEq96yirhM8KUGK9ubeO5fA
|
||||
o32ow/f4iQu8dQS5In6f2QmejO67TuXKHOCVEeS9+v3Lkh28coIGL2fNzRbw
|
||||
aOvrq3N9JvDkBCXLi4f7MXgVBBmUjgSzF7z1BLlvnqub14OnIEgdazXfrweP
|
||||
tr440PZbA56Sng8PzulqwNtAfcV4YFcVeBsJQkNNUa0CPIb2vxXbGyns0/bI
|
||||
Lbq3q5zoC+cH3xeWljnxfiU9v9Zl3ZPlxPdoo9TkjOQnJ3qbaEfkpkiKEz2h
|
||||
M+l7lm/gCV3hWDwzD14V7URhYkcCPKE/nFzYFwNvM+1jw/qaGfCEzse32cLg
|
||||
Ce1ie1RT4G2h7T1iNrwCT2hG+bI3CF417SQ/Zn/O/Qesm1Fo
|
||||
1:eJw1kWtIk1EYx+d0airLy1zmdG2vlqXkBTFTJ3ukSCTsZlPpYjExyDKFTC2l
|
||||
SIkMmxnZDTMpFSnxioaodIbOUun2wbwNs/K2WbmzDc3r6sz39cDh8PvynP//
|
||||
94jl6cdS2CwWK5hc8xtpN1SZETkn9Yl4nWg1jNHbCveAMW+DdKE14yivR4+S
|
||||
2mMc2H7zUmOZeqZaZECmgRztjqBFaXFEdcF8gAGV62reHQxdkS7fWclq4BsQ
|
||||
Pc8kXdJLTudr9CjduUDZ/4IFJTf6wkcb9cx8NnDq2rYpsvSIu7uZjLCE5ZzP
|
||||
wo7Ijf840Aj+RwZt9ag++sc1Xr011NRSV8NHMPO/LciO8zW3GzCKlTsmhrVs
|
||||
As0zL8FYEWby2MN1zpTClIbRnzxpSFK7A8T5U6pMGWbycWHX+PO6qiiMFI8v
|
||||
kYSbgdsZ9n0iCDN5HeGlRf6Jwu0Y8Uc+/Y1LdoKzav8so2DDjzNEGDtTnvAw
|
||||
Omc+084QOBv1zcTFTB8XiGnd49tth9Eb49pAznkeDJ+RVJXaYKafK/h87ZIF
|
||||
czCyvvlwX9FvV+h9Onk4zRIzffmQ8KpP7MHGKN48MH0L+MKhbMpio78bNNvX
|
||||
eqayMKouU4kaDW6gS6A+qP7pGB9bIdRH9WjNpEPzO0/d67riDnYTksELhGk/
|
||||
AlDLoNCC8AFzwEUBhHVcDmxZ0zG+PKCh2MEmjzBJd3Em1xPaeFaxcYRpf0LY
|
||||
P0h1hBCe/EKpl0xCOFkSIhERpn1ug9HS3vuOhM22rKNEIJ3KFnII035F4NdU
|
||||
3rq6qkNd5oBsMTixPHIXCNO+xaDUVgzrCad2Zj5wU4nhY2WffI4w7Z+CJkNz
|
||||
9y/CLuZxtyjIU8QqtYTpfVAw5pm8V0N4XXe0F/Rok6xnCNP78QKZ/D1vmvC6
|
||||
LltvcFeOJ04RpvflDbNDd7smCa/X7feG+J9O0Wb+D2QgpyU=
|
||||
"]]},
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$5343, {1}}]& ],
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$10664, {1}}]& ],
|
||||
TagBox[
|
||||
{RGBColor[0.880722, 0.611041, 0.142051], PointSize[
|
||||
0.009166666666666668], AbsoluteThickness[1.6], LineBox[CompressedData["
|
||||
|
||||
1:eJw10WtIk1EYB/B3l5w5W3MXKfBDjQTRLaSNGYaex0pL0oIRahohLQeStT6k
|
||||
qzkss6gPWStqLSnT0BFSYFflLWF005Y2aO/uGwwWYeBgU4lJIaU+7x8O58vz
|
||||
/z0HztbjRl0Ll6Io9f+zcq8lRiT7PYM+RYyoVxMnBVe6T5eNh4hhNT/JwGHh
|
||||
pxtP/KTv/kp+kaeOqz2JpJfMTK9kjpxt2uyqTTNkzUsSu3NCON3G4HyKWKS9
|
||||
p0QKBv0FoumyKfkUg/1FsvNVrOTIkgf3/SZbDCV0QwbrpUlHVtdXomC9JWKt
|
||||
qqdD1az3hzivF1iiZtb7S+aZ9vO3XzLoLZPQo9YHD+dZjwLKPKuf0rLvp6Bu
|
||||
rNUa7/KizwHuHYXs4xcv9rnwvr1aXZfrw3084OrdxjG9Dz0+0Jm68crnPvT4
|
||||
UOOmvX3LPvTWAVxOVZgP+NHLgIFCavTdPT96AlC2Ja5VxP3oZUJxEa9oVhVA
|
||||
LxOoyR2fe00B9NaDplPTL3IG0MsCSbGqZJ8giJ4Q6MiZtLw2iF427F0+GGi6
|
||||
FUQvGzpmRo4Ne4LobQDzZKfjjZT9bxEYVPLFQ7oQehthTlN2tPxmCD0xfBMY
|
||||
9zS42HkxJOnULgsvjL4YdH5ho7U0jP0caHxmW+g2hnFfDjjjpteVj8PoSSBv
|
||||
9Ifd/z2MngSsF4s+lHIi6EmgaqLQfU4VQU8KNq2mfrA+gp4UNuVt80xdiKAn
|
||||
g3Ll25MCRwQ9Gbg4c2mTi/VkYM/fPaJNsJ4cTrxoyW8WRdGTw6V0/5B4exS9
|
||||
XBi629Osr4mSf2WsXnc=
|
||||
1:eJw1kX0s1HEcx69LR6h05+E8u3OZpod5SE/s9zEPp6z1QNQYh/TEYhUJPZjK
|
||||
lnlYJpWnIllTyDyF+taFmkyUsljyexITwqy7cOuOr+/23fev7/vzer8+oojY
|
||||
I1FcDofjrL6a1123vyzOfZKIDtG2Edb9RK9LzLb/kMwQdc53/717SKHQ5n36
|
||||
XIc5QuF3+GCBPYNUfYljdo4KYkYs+BOtxaKiqYoOv53zRJZvZ1fLdRYt56mI
|
||||
BSNFZUoHi2L5aW86H3HgdoxB8uA4i/O5sK0xo2B4gUXrt9aqI1bDlsIRI1fO
|
||||
CJ63BnZ5tgQ0KFlUJSWTDKt4sG7apEuu/r88Xwc4/pUBc/0sOhBhcGx33VoY
|
||||
rZbPXkArPHrwSc8i3rSMRRMpxI7QZn0Itiulc9NW+NaD70vq2tVwFmXmn1MT
|
||||
boAis9KxOPcVXgOQPmuv4AhZZPy9+69/5EY4tdfpXuM0g/n58N5rSsn7yKCT
|
||||
mjPCh/Hp51+JxwzuI4DSLKVP3hUGNcwu9iWeMQR7l6GcTUEM7mcEiuFvx7Uc
|
||||
GcRLzfPM+G0ETiCb8NBjcF9jqJEdLZxkaRSoCYw1gQ93XnWbv6VxfyFUNbVG
|
||||
DBbSqLygzaZmRghEKBgTl2nswxTG04vrgwJpNGcfki2PNwO7S9XtLi409mMO
|
||||
mdmpXAMBjXw0gApzyODfD9WepbAvC8gL62ps/kIhNV3Mr2RL+BzclOZZT2F/
|
||||
VhB+3jqnIZ9CTI94UKmygh7hUK4kmcI+raFEt/fGgzAKaWzxPGygoESvSeRN
|
||||
Yb82cFrLvB85UEiuAeSKYE/xCTZBQGHfIuC4ehzyXiDR2daLucI2EZTne+y3
|
||||
GyGxfzEsDrjx+L0kEmjiborBbdTLV9VK4n2IYbNMOT/0lERLuqW2EDknq3+S
|
||||
T+L92EIKXR8ivUWiJV06EjC2lJTUxpN4XxLQTkoPG4gi0VLdTgkkOOStehFI
|
||||
ov8JnJvF
|
||||
"]]},
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$5343, {2}}]& ]}, {
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$10664, {2}}]& ],
|
||||
TagBox[
|
||||
{RGBColor[0.560181, 0.691569, 0.194885], PointSize[
|
||||
0.009166666666666668], AbsoluteThickness[1.6], LineBox[CompressedData["
|
||||
|
||||
1:eJxFkXtIU2EYh5eXocvUecu0bJtikZWlqSnpXjOSZkVoaDf2h9EV8ZYLqdRC
|
||||
NLIsSLzlxFSkopimboJoX6gITQgVc8ow5yXXdO4rbU630+ocPac+OHw8cHi/
|
||||
3+95+akZiVdsWCxWKPlRdzRH1ZgZbRA61t0aW9s/jT7U+QRPBCwJqzRZE6Oy
|
||||
b0jcecLJJsgolFoHIuvtvyPrSK4u8OCqEPpA0dKhQ7X4VX9ChEVYOe9rYdst
|
||||
oI15VmGtCzc4nKNHGW6FH5X1LNC8PS1vU+vp+TaQP9RW9rJwETnvayVH2ILK
|
||||
HNfsxTHQ79nDdP/wXonEgGTxU3c8ZGwgQi4IZ5UG+n0H4B6aF1U7Y3Qq1fVc
|
||||
ZLsjTBZ3G9nHMJ1nM7SWPF/YlI7R4j1hmLjTCXQriwXqp5jO5wzcR01GyWuM
|
||||
SivTyYQuYJLkZSd3YTqvKxTl2p6RD2DkNf7ZlHSZC7/a4sVPVJjO7wZ5quSG
|
||||
Bg1GV6kz5wbSaI6iXIvpPu7wcM81+ZQeI8Xy75HcGx4wYM16o/2B6X6ekC+1
|
||||
Bi4vY8R+UB73WO8JSyVnR2NWMN3XCzR8ud+qCaNkamDGVugfV/COrmG6vzdU
|
||||
hBC6CDNGTTV9vJYlb5gU2yUZzIyPbcBtFMVKLBgZd1961iPxgWbzYO+YhfHj
|
||||
C+wj5//wCYyOUwFXfeHwF2l7CsH42g4zYT/ZBSST6dK0d3dASrvpfQ3B+PMD
|
||||
7dztkhaSZwcF6jWrH9yvCKlGBONzJ4SahzKVJFO22LE8MPjEhA4TjF8eFJeG
|
||||
d6hI7qEC2vBhpjatSk0wvvnwIvZi4leSb3bllHn38aFXH3RAQzD+BWB3MiF7
|
||||
imR3alyRAPh57+KmCWYfAtgVNfuJ4nXd8f4QI9viOUMw+/EH0fWGKIrXdTkE
|
||||
QE5Zt4jijX395/W6yoB///8Fu+K47g==
|
||||
"]]},
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$10664, {3}}]& ]}, {
|
||||
TagBox[{},
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$5343, {1}}]& ],
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$10664, {1}}]& ],
|
||||
TagBox[{},
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$5343, {2}}]& ]}, {
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$10664, {2}}]& ],
|
||||
TagBox[{},
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$5343, {1}}]& ],
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$10664, {3}}]& ]}, {
|
||||
TagBox[{},
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$5343, {
|
||||
2}}]& ], {}, {}, {}}, {
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$10664, {1}}]& ],
|
||||
TagBox[{},
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$5343, {1}}]& ],
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$10664, {2}}]& ],
|
||||
TagBox[{},
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$5343, {
|
||||
2}}]& ], {}, {}, {}}}, {{{{}, {GraphicsGroupBox[{
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$10664, {
|
||||
3}}]& ], {}, {}, {}, {}, {}, {}, {}}, {
|
||||
TagBox[{},
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$10664, {1}}]& ],
|
||||
TagBox[{},
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$10664, {2}}]& ],
|
||||
TagBox[{},
|
||||
Annotation[#, {{Labeled}, Charting`Private`Tag$10664, {
|
||||
3}}]& ], {}, {}, {}, {}, {}, {}, {}}}, {{{{}, {GraphicsGroupBox[{
|
||||
{EdgeForm[None], FaceForm[{GrayLevel[1], Opacity[
|
||||
NCache[
|
||||
Rational[2, 3], 0.6666666666666666]]}],
|
||||
PolygonBox[{
|
||||
Offset[{20., 6.5000000000000036`}, {5.614583333333333,
|
||||
0.000013036457645351752`}],
|
||||
Offset[{20., -6.4999999999999964`}, {5.614583333333333,
|
||||
0.000013036457645351752`}],
|
||||
Offset[{1.7763568394002505`*^-15, -6.5}, {5.614583333333333,
|
||||
0.000013036457645351752`}],
|
||||
Offset[{-1.7763568394002505`*^-15, 6.5}, {5.614583333333333,
|
||||
0.000013036457645351752`}]}]},
|
||||
Offset[{20., 6.5000000000000036`}, {
|
||||
10.6115625, -1.05978980521041}],
|
||||
Offset[{20., -6.4999999999999964`}, {
|
||||
10.6115625, -1.05978980521041}],
|
||||
Offset[{1.7763568394002505`*^-15, -6.5}, {
|
||||
10.6115625, -1.05978980521041}],
|
||||
Offset[{-1.7763568394002505`*^-15, 6.5}, {
|
||||
10.6115625, -1.05978980521041}]}]},
|
||||
{RGBColor[
|
||||
0.6666666666666666, 0.6666666666666666, 0.6666666666666666],
|
||||
AbsoluteThickness[1.25], EdgeForm[None]}, {}, InsetBox[
|
||||
@ -180,19 +239,19 @@ XBi629Osr4mSf2WsXnc=
|
||||
Opacity->1,
|
||||
FontOpacity->1],
|
||||
Offset[{10., 2.220446049250313*^-15}, \
|
||||
{5.614583333333333, 0.000013036457645351752}],
|
||||
{10.6115625, -1.05978980521041}],
|
||||
ImageScaled[{Rational[1, 2], Rational[1, 2]}]]}],
|
||||
GraphicsGroupBox[{
|
||||
{EdgeForm[None], FaceForm[{GrayLevel[1], Opacity[
|
||||
NCache[
|
||||
Rational[2, 3], 0.6666666666666666]]}],
|
||||
PolygonBox[{
|
||||
Offset[{82., 6.500000000000018}, {5.614583333333333,
|
||||
0.45748621543823287`}],
|
||||
Offset[{82., -6.499999999999982}, {5.614583333333333,
|
||||
0.45748621543823287`}],
|
||||
Offset[{0., -6.5}, {5.614583333333333, 0.45748621543823287`}],
|
||||
Offset[{0., 6.5}, {5.614583333333333, 0.45748621543823287`}]}]},
|
||||
Offset[{82., 6.500000000000018}, {
|
||||
10.6115625, -0.5418168661303343}],
|
||||
Offset[{82., -6.499999999999982}, {
|
||||
10.6115625, -0.5418168661303343}],
|
||||
Offset[{0., -6.5}, {10.6115625, -0.5418168661303343}],
|
||||
Offset[{0., 6.5}, {10.6115625, -0.5418168661303343}]}]},
|
||||
{RGBColor[
|
||||
0.6666666666666666, 0.6666666666666666, 0.6666666666666666],
|
||||
AbsoluteThickness[1.25], EdgeForm[None]}, {}, InsetBox[
|
||||
@ -206,7 +265,33 @@ XBi629Osr4mSf2WsXnc=
|
||||
Opacity->1,
|
||||
FontOpacity->1],
|
||||
Offset[{41., 9.103828801926284*^-15}, \
|
||||
{5.614583333333333, 0.45748621543823287}],
|
||||
{10.6115625, -0.5418168661303343}],
|
||||
ImageScaled[{Rational[1, 2], Rational[1, 2]}]]}],
|
||||
GraphicsGroupBox[{
|
||||
{EdgeForm[None], FaceForm[{GrayLevel[1], Opacity[
|
||||
NCache[
|
||||
Rational[2, 3], 0.6666666666666666]]}],
|
||||
PolygonBox[{
|
||||
Offset[{81., 7.500000000000018}, {
|
||||
10.6115625, -0.9394571376733595}],
|
||||
Offset[{81., -7.499999999999982}, {
|
||||
10.6115625, -0.9394571376733595}],
|
||||
Offset[{0., -7.5}, {10.6115625, -0.9394571376733595}],
|
||||
Offset[{0., 7.5}, {10.6115625, -0.9394571376733595}]}]},
|
||||
{RGBColor[
|
||||
0.6666666666666666, 0.6666666666666666, 0.6666666666666666],
|
||||
AbsoluteThickness[1.25], EdgeForm[None]}, {}, InsetBox[
|
||||
StyleBox[
|
||||
RotationBox["\<\"Simple excitation\"\>",
|
||||
BoxRotation->0.],
|
||||
StripOnInput->False,
|
||||
LineOpacity->1,
|
||||
FrontFaceOpacity->1,
|
||||
BackFaceOpacity->1,
|
||||
Opacity->1,
|
||||
FontOpacity->1],
|
||||
Offset[{40.5, 8.992806499463768*^-15}, \
|
||||
{10.6115625, -0.9394571376733595}],
|
||||
ImageScaled[{Rational[1, 2], Rational[1, 2]}]]}]}}, {}}, {}}},
|
||||
AspectRatio->NCache[GoldenRatio^(-1), 0.6180339887498948],
|
||||
Axes->{True, True},
|
||||
@ -221,7 +306,7 @@ XBi629Osr4mSf2WsXnc=
|
||||
GridLinesStyle->Directive[
|
||||
GrayLevel[0.5, 0.4]],
|
||||
ImagePadding->{{All, 106}, {All, All}},
|
||||
ImageSize->{565.78515625, Automatic},
|
||||
ImageSize->{729.51953125, Automatic},
|
||||
Method->{
|
||||
"OptimizePlotMarkers" -> True, "OptimizePlotMarkers" -> True,
|
||||
"CoordinatesToolOptions" -> {"DisplayFunction" -> ({
|
||||
@ -233,20 +318,25 @@ XBi629Osr4mSf2WsXnc=
|
||||
Part[#, 1]],
|
||||
Identity[
|
||||
Part[#, 2]]}& )}},
|
||||
PlotRange->{{0, 5.5}, {-0.13708893479999995`, 0.5042527351999999}},
|
||||
PlotRange->{{0, 10.395}, {-1.13670875, 0}},
|
||||
PlotRangePadding->{{
|
||||
Scaled[0.02],
|
||||
Scaled[0.02]}, {
|
||||
Scaled[0.05],
|
||||
Scaled[0.08090169943749476]}},
|
||||
Ticks->{Automatic, Automatic}]], "Output",
|
||||
CellChangeTimes->{3.813562546563568*^9, 3.8135626287044*^9,
|
||||
3.8135626606688147`*^9},
|
||||
CellLabel->"Out[89]=",ExpressionUUID->"109ac234-ef8c-4a88-9641-4583311bcc56"]
|
||||
CellChangeTimes->{
|
||||
3.813562546563568*^9, 3.8135626287044*^9, 3.8135626606688147`*^9,
|
||||
3.814509412653532*^9, 3.81478671595931*^9, 3.8147868529552517`*^9,
|
||||
3.814790311036254*^9, 3.814790343623625*^9, {3.814790377802809*^9,
|
||||
3.814790396815456*^9}, {3.814790567963357*^9, 3.814790593243449*^9}, {
|
||||
3.814790646712064*^9, 3.814790656960451*^9}},
|
||||
CellLabel->
|
||||
"Out[141]=",ExpressionUUID->"6e15a477-2726-4be3-950e-67c5d13a520e"]
|
||||
}, Open ]]
|
||||
},
|
||||
WindowSize->{808, 694},
|
||||
WindowMargins->{{Automatic, 43}, {-32, Automatic}},
|
||||
WindowMargins->{{Automatic, 0}, {Automatic, 0}},
|
||||
FrontEndVersion->"12.1 for Mac OS X x86 (64-bit) (June 19, 2020)",
|
||||
StyleDefinitions->"Default.nb",
|
||||
ExpressionUUID->"aeccc792-1a1f-47bf-8369-dc8f65e73bc5"
|
||||
@ -264,12 +354,10 @@ CellTagsIndex->{}
|
||||
Notebook[{
|
||||
Cell[558, 20, 374, 8, 44, "Input",ExpressionUUID->"b9f5e422-04ae-445d-8113-1a0b25cba479"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[957, 32, 2362, 68, 338, "Input",ExpressionUUID->"3c70562a-bbfd-4e81-bbed-033026d07e95"],
|
||||
Cell[3322, 102, 6287, 142, 313, "Output",ExpressionUUID->"109ac234-ef8c-4a88-9641-4583311bcc56"]
|
||||
Cell[957, 32, 3250, 93, 410, "Input",ExpressionUUID->"3c70562a-bbfd-4e81-bbed-033026d07e95"],
|
||||
Cell[4210, 127, 9358, 207, 422, "Output",ExpressionUUID->"6e15a477-2726-4be3-950e-67c5d13a520e"]
|
||||
}, Open ]]
|
||||
}
|
||||
]
|
||||
*)
|
||||
|
||||
(* End of internal cache information *)
|
||||
|
||||
|
||||
@ -1,101 +1,101 @@
|
||||
Total Energy, E(EOM-CCSD) = 0.269055137769
|
||||
Total Energy, E(EOM-CCSD) = 0.213062657953
|
||||
Total Energy, E(EOM-CCSD) = 0.167726949624
|
||||
Total Energy, E(EOM-CCSD) = 0.129186648519
|
||||
Total Energy, E(EOM-CCSD) = 0.950848649515E-01
|
||||
Total Energy, E(EOM-CCSD) = 0.640909017703E-01
|
||||
Total Energy, E(EOM-CCSD) = 0.355265925729E-01
|
||||
Total Energy, E(EOM-CCSD) = 0.908718354861E-02
|
||||
Total Energy, E(EOM-CCSD) = -0.153493131213E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.378365440603E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.584181838535E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.771515453780E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.941127233984E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.109393386857
|
||||
Total Energy, E(EOM-CCSD) = -0.123094709928
|
||||
Total Energy, E(EOM-CCSD) = -0.135321279203
|
||||
Total Energy, E(EOM-CCSD) = -0.146176406933
|
||||
Total Energy, E(EOM-CCSD) = -0.155759431075
|
||||
Total Energy, E(EOM-CCSD) = -0.164164962293
|
||||
Total Energy, E(EOM-CCSD) = -0.171483579358
|
||||
Total Energy, E(EOM-CCSD) = -0.177803248004
|
||||
Total Energy, E(EOM-CCSD) = -0.183210654937
|
||||
Total Energy, E(EOM-CCSD) = -0.187792120363
|
||||
Total Energy, E(EOM-CCSD) = -0.191633605415
|
||||
Total Energy, E(EOM-CCSD) = -0.194820045689
|
||||
Total Energy, E(EOM-CCSD) = -0.197434131321
|
||||
Total Energy, E(EOM-CCSD) = -0.199554842413
|
||||
Total Energy, E(EOM-CCSD) = -0.202092415063
|
||||
Total Energy, E(EOM-CCSD) = -0.204206367130
|
||||
Total Energy, E(EOM-CCSD) = -0.205460771989
|
||||
Total Energy, E(EOM-CCSD) = -0.205891029659
|
||||
Total Energy, E(EOM-CCSD) = -0.205570995703
|
||||
Total Energy, E(EOM-CCSD) = -0.205574082793
|
||||
Total Energy, E(EOM-CCSD) = -0.205342774941
|
||||
Total Energy, E(EOM-CCSD) = -0.203610325839
|
||||
Total Energy, E(EOM-CCSD) = -0.202145620926
|
||||
Total Energy, E(EOM-CCSD) = -0.200928087529
|
||||
Total Energy, E(EOM-CCSD) = -0.199934374331
|
||||
Total Energy, E(EOM-CCSD) = -0.199139732550
|
||||
Total Energy, E(EOM-CCSD) = -0.202686994489
|
||||
Total Energy, E(EOM-CCSD) = -0.206418618338
|
||||
Total Energy, E(EOM-CCSD) = -0.206346691491
|
||||
Total Energy, E(EOM-CCSD) = -0.206256702254
|
||||
Total Energy, E(EOM-CCSD) = -0.206152003941
|
||||
Total Energy, E(EOM-CCSD) = -0.206035428449
|
||||
Total Energy, E(EOM-CCSD) = -0.205909711906
|
||||
Total Energy, E(EOM-CCSD) = -0.205776921489
|
||||
Total Energy, E(EOM-CCSD) = -0.205639083362
|
||||
Total Energy, E(EOM-CCSD) = -0.205497959809
|
||||
Total Energy, E(EOM-CCSD) = -0.205355101618
|
||||
Total Energy, E(EOM-CCSD) = -0.205211872709
|
||||
Total Energy, E(EOM-CCSD) = -0.205069444940
|
||||
Total Energy, E(EOM-CCSD) = -0.204928807699
|
||||
Total Energy, E(EOM-CCSD) = -0.204790789876
|
||||
Total Energy, E(EOM-CCSD) = -0.204656060980
|
||||
Total Energy, E(EOM-CCSD) = -0.204525148907
|
||||
Total Energy, E(EOM-CCSD) = -0.204398447998
|
||||
Total Energy, E(EOM-CCSD) = -0.204276208579
|
||||
Total Energy, E(EOM-CCSD) = -0.204158642039
|
||||
Total Energy, E(EOM-CCSD) = -0.204045907041
|
||||
Total Energy, E(EOM-CCSD) = -0.203937911724
|
||||
Total Energy, E(EOM-CCSD) = -0.203834668385
|
||||
Total Energy, E(EOM-CCSD) = -0.203736100869
|
||||
Total Energy, E(EOM-CCSD) = -0.203642068643
|
||||
Total Energy, E(EOM-CCSD) = -0.203552448973
|
||||
Total Energy, E(EOM-CCSD) = -0.203467075791
|
||||
Total Energy, E(EOM-CCSD) = -0.203385775328
|
||||
Total Energy, E(EOM-CCSD) = -0.203308371481
|
||||
Total Energy, E(EOM-CCSD) = -0.203234654663
|
||||
Total Energy, E(EOM-CCSD) = -0.203164469390
|
||||
Total Energy, E(EOM-CCSD) = -0.203097627218
|
||||
Total Energy, E(EOM-CCSD) = -0.202730700901
|
||||
Total Energy, E(EOM-CCSD) = -0.202090406483
|
||||
Total Energy, E(EOM-CCSD) = -0.201547224595
|
||||
Total Energy, E(EOM-CCSD) = -0.201092444327
|
||||
Total Energy, E(EOM-CCSD) = -0.200716809411
|
||||
Total Energy, E(EOM-CCSD) = -0.200411080068
|
||||
Total Energy, E(EOM-CCSD) = -0.200166255552
|
||||
Total Energy, E(EOM-CCSD) = -0.200049272864
|
||||
Total Energy, E(EOM-CCSD) = -0.200092641460
|
||||
Total Energy, E(EOM-CCSD) = -0.200134049783
|
||||
Total Energy, E(EOM-CCSD) = -0.200173722434
|
||||
Total Energy, E(EOM-CCSD) = -0.200211621160
|
||||
Total Energy, E(EOM-CCSD) = -0.200248026278
|
||||
Total Energy, E(EOM-CCSD) = -0.200282836539
|
||||
Total Energy, E(EOM-CCSD) = -0.200316200965
|
||||
Total Energy, E(EOM-CCSD) = -0.200348188908
|
||||
Total Energy, E(EOM-CCSD) = -0.200378866914
|
||||
Total Energy, E(EOM-CCSD) = -0.200408308486
|
||||
Total Energy, E(EOM-CCSD) = -0.200436589967
|
||||
Total Energy, E(EOM-CCSD) = -0.200463921291
|
||||
Total Energy, E(EOM-CCSD) = -0.200489865781
|
||||
Total Energy, E(EOM-CCSD) = -0.200514906201
|
||||
Total Energy, E(EOM-CCSD) = -0.200539034952
|
||||
Total Energy, E(EOM-CCSD) = -0.200562222787
|
||||
Total Energy, E(EOM-CCSD) = -0.200584543634
|
||||
Total Energy, E(EOM-CCSD) = -0.200606052872
|
||||
Total Energy, E(EOM-CCSD) = -0.200626754563
|
||||
Total Energy, E(EOM-CCSD) = -0.200646692971
|
||||
Total Energy, E(EOM-CCSD) = -0.200665927707
|
||||
Total Energy, E(EOM-CCSD) = -0.200684446824
|
||||
0.269055137769
|
||||
0.213062657953
|
||||
0.167726949624
|
||||
0.129186648519
|
||||
0.950848649515E-01
|
||||
0.640909017703E-01
|
||||
0.355265925729E-01
|
||||
0.908718354861E-02
|
||||
-0.153493131213E-01
|
||||
-0.378365440603E-01
|
||||
-0.584181838535E-01
|
||||
-0.771515453780E-01
|
||||
-0.941127233984E-01
|
||||
-0.109393386857
|
||||
-0.123094709928
|
||||
-0.135321279203
|
||||
-0.146176406933
|
||||
-0.155759431075
|
||||
-0.164164962293
|
||||
-0.171483579358
|
||||
-0.177803248004
|
||||
-0.183210654937
|
||||
-0.187792120363
|
||||
-0.191633605415
|
||||
-0.194820045689
|
||||
-0.197434131321
|
||||
-0.199554842413
|
||||
-0.202092415063
|
||||
-0.204206367130
|
||||
-0.205460771989
|
||||
-0.205891029659
|
||||
-0.205570995703
|
||||
-0.205574082793
|
||||
-0.205342774941
|
||||
-0.203610325839
|
||||
-0.202145620926
|
||||
-0.200928087529
|
||||
-0.199934374331
|
||||
-0.199139732550
|
||||
-0.202686994489
|
||||
-0.206418618338
|
||||
-0.206346691491
|
||||
-0.206256702254
|
||||
-0.206152003941
|
||||
-0.206035428449
|
||||
-0.205909711906
|
||||
-0.205776921489
|
||||
-0.205639083362
|
||||
-0.205497959809
|
||||
-0.205355101618
|
||||
-0.205211872709
|
||||
-0.205069444940
|
||||
-0.204928807699
|
||||
-0.204790789876
|
||||
-0.204656060980
|
||||
-0.204525148907
|
||||
-0.204398447998
|
||||
-0.204276208579
|
||||
-0.204158642039
|
||||
-0.204045907041
|
||||
-0.203937911724
|
||||
-0.203834668385
|
||||
-0.203736100869
|
||||
-0.203642068643
|
||||
-0.203552448973
|
||||
-0.203467075791
|
||||
-0.203385775328
|
||||
-0.203308371481
|
||||
-0.203234654663
|
||||
-0.203164469390
|
||||
-0.203097627218
|
||||
-0.202730700901
|
||||
-0.202090406483
|
||||
-0.201547224595
|
||||
-0.201092444327
|
||||
-0.200716809411
|
||||
-0.200411080068
|
||||
-0.200166255552
|
||||
-0.200049272864
|
||||
-0.200092641460
|
||||
-0.200134049783
|
||||
-0.200173722434
|
||||
-0.200211621160
|
||||
-0.200248026278
|
||||
-0.200282836539
|
||||
-0.200316200965
|
||||
-0.200348188908
|
||||
-0.200378866914
|
||||
-0.200408308486
|
||||
-0.200436589967
|
||||
-0.200463921291
|
||||
-0.200489865781
|
||||
-0.200514906201
|
||||
-0.200539034952
|
||||
-0.200562222787
|
||||
-0.200584543634
|
||||
-0.200606052872
|
||||
-0.200626754563
|
||||
-0.200646692971
|
||||
-0.200665927707
|
||||
-0.200684446824
|
||||
|
||||
202
output/fifth.txt
202
output/fifth.txt
@ -1,101 +1,101 @@
|
||||
Total Energy, E(EOM-CCSD) = -0.626275924030E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.117371509610
|
||||
Total Energy, E(EOM-CCSD) = -0.162731921055
|
||||
Total Energy, E(EOM-CCSD) = -0.201580073747
|
||||
Total Energy, E(EOM-CCSD) = -0.232307034468
|
||||
Total Energy, E(EOM-CCSD) = -0.247672360519
|
||||
Total Energy, E(EOM-CCSD) = -0.258795267393
|
||||
Total Energy, E(EOM-CCSD) = -0.266599046244
|
||||
Total Energy, E(EOM-CCSD) = -0.271781133394
|
||||
Total Energy, E(EOM-CCSD) = -0.274878930166
|
||||
Total Energy, E(EOM-CCSD) = -0.276314650030
|
||||
Total Energy, E(EOM-CCSD) = -0.276426190039
|
||||
Total Energy, E(EOM-CCSD) = -0.275488085820
|
||||
Total Energy, E(EOM-CCSD) = -0.273725213405
|
||||
Total Energy, E(EOM-CCSD) = -0.271321372011
|
||||
Total Energy, E(EOM-CCSD) = -0.268424815031
|
||||
Total Energy, E(EOM-CCSD) = -0.265152626196
|
||||
Total Energy, E(EOM-CCSD) = -0.261595327503
|
||||
Total Energy, E(EOM-CCSD) = -0.257822316694
|
||||
Total Energy, E(EOM-CCSD) = -0.253887938601
|
||||
Total Energy, E(EOM-CCSD) = -0.249837492081
|
||||
Total Energy, E(EOM-CCSD) = -0.245712313328
|
||||
Total Energy, E(EOM-CCSD) = -0.241553478430
|
||||
Total Energy, E(EOM-CCSD) = -0.237403736978
|
||||
Total Energy, E(EOM-CCSD) = -0.233307905812
|
||||
Total Energy, E(EOM-CCSD) = -0.230533229187
|
||||
Total Energy, E(EOM-CCSD) = -0.229530809051
|
||||
Total Energy, E(EOM-CCSD) = -0.227958788651
|
||||
Total Energy, E(EOM-CCSD) = -0.225818474834
|
||||
Total Energy, E(EOM-CCSD) = -0.223097621261
|
||||
Total Energy, E(EOM-CCSD) = -0.219777643448
|
||||
Total Energy, E(EOM-CCSD) = -0.215841436349
|
||||
Total Energy, E(EOM-CCSD) = -0.211282982762
|
||||
Total Energy, E(EOM-CCSD) = -0.206118637802
|
||||
Total Energy, E(EOM-CCSD) = -0.206162350649
|
||||
Total Energy, E(EOM-CCSD) = -0.206327545846
|
||||
Total Energy, E(EOM-CCSD) = -0.208229035571
|
||||
Total Energy, E(EOM-CCSD) = -0.211107108837
|
||||
Total Energy, E(EOM-CCSD) = -0.213899657460
|
||||
Total Energy, E(EOM-CCSD) = -0.216500701767
|
||||
Total Energy, E(EOM-CCSD) = -0.218873771689
|
||||
Total Energy, E(EOM-CCSD) = -0.221006338358
|
||||
Total Energy, E(EOM-CCSD) = -0.222893481963
|
||||
Total Energy, E(EOM-CCSD) = -0.224531860632
|
||||
Total Energy, E(EOM-CCSD) = -0.225917793083
|
||||
Total Energy, E(EOM-CCSD) = -0.228371059611
|
||||
Total Energy, E(EOM-CCSD) = -0.230742028395
|
||||
Total Energy, E(EOM-CCSD) = -0.232624105772
|
||||
Total Energy, E(EOM-CCSD) = -0.234038954920
|
||||
Total Energy, E(EOM-CCSD) = -0.235009578535
|
||||
Total Energy, E(EOM-CCSD) = -0.235561031324
|
||||
Total Energy, E(EOM-CCSD) = -0.235720921845
|
||||
Total Energy, E(EOM-CCSD) = -0.235519687296
|
||||
Total Energy, E(EOM-CCSD) = -0.234990600027
|
||||
Total Energy, E(EOM-CCSD) = -0.234169514822
|
||||
Total Energy, E(EOM-CCSD) = -0.233094406826
|
||||
Total Energy, E(EOM-CCSD) = -0.231804704622
|
||||
Total Energy, E(EOM-CCSD) = -0.230340486707
|
||||
Total Energy, E(EOM-CCSD) = -0.228741734057
|
||||
Total Energy, E(EOM-CCSD) = -0.227047461748
|
||||
Total Energy, E(EOM-CCSD) = -0.225294638876
|
||||
Total Energy, E(EOM-CCSD) = -0.223517871265
|
||||
Total Energy, E(EOM-CCSD) = -0.221748516603
|
||||
Total Energy, E(EOM-CCSD) = -0.220014213747
|
||||
Total Energy, E(EOM-CCSD) = -0.218338593993
|
||||
Total Energy, E(EOM-CCSD) = -0.216740989345
|
||||
Total Energy, E(EOM-CCSD) = -0.215236440667
|
||||
Total Energy, E(EOM-CCSD) = -0.213835730077
|
||||
Total Energy, E(EOM-CCSD) = -0.212545603580
|
||||
Total Energy, E(EOM-CCSD) = -0.211369187267
|
||||
Total Energy, E(EOM-CCSD) = -0.210306324462
|
||||
Total Energy, E(EOM-CCSD) = -0.209354229962
|
||||
Total Energy, E(EOM-CCSD) = -0.208507941205
|
||||
Total Energy, E(EOM-CCSD) = -0.207760807175
|
||||
Total Energy, E(EOM-CCSD) = -0.207105213139
|
||||
Total Energy, E(EOM-CCSD) = -0.206532858122
|
||||
Total Energy, E(EOM-CCSD) = -0.206035270693
|
||||
Total Energy, E(EOM-CCSD) = -0.205604084681
|
||||
Total Energy, E(EOM-CCSD) = -0.205231241708
|
||||
Total Energy, E(EOM-CCSD) = -0.204909295336
|
||||
Total Energy, E(EOM-CCSD) = -0.204631267802
|
||||
Total Energy, E(EOM-CCSD) = -0.204391074657
|
||||
Total Energy, E(EOM-CCSD) = -0.204183064435
|
||||
Total Energy, E(EOM-CCSD) = -0.204002582703
|
||||
Total Energy, E(EOM-CCSD) = -0.203845235603
|
||||
Total Energy, E(EOM-CCSD) = -0.203707469572
|
||||
Total Energy, E(EOM-CCSD) = -0.203586186053
|
||||
Total Energy, E(EOM-CCSD) = -0.203478758700
|
||||
Total Energy, E(EOM-CCSD) = -0.203382985049
|
||||
Total Energy, E(EOM-CCSD) = -0.203297026630
|
||||
Total Energy, E(EOM-CCSD) = -0.203219489564
|
||||
Total Energy, E(EOM-CCSD) = -0.203148597749
|
||||
Total Energy, E(EOM-CCSD) = -0.203083718052
|
||||
Total Energy, E(EOM-CCSD) = -0.203023915253
|
||||
Total Energy, E(EOM-CCSD) = -0.202968388917
|
||||
Total Energy, E(EOM-CCSD) = -0.202916557239
|
||||
Total Energy, E(EOM-CCSD) = -0.202867975231
|
||||
Total Energy, E(EOM-CCSD) = -0.202822187376
|
||||
Total Energy, E(EOM-CCSD) = -0.202778864694
|
||||
Total Energy, E(EOM-CCSD) = -0.202737761475
|
||||
Total Energy, E(EOM-CCSD) = -0.202698598522
|
||||
-0.626275924030E-01
|
||||
-0.117371509610
|
||||
-0.162731921055
|
||||
-0.201580073747
|
||||
-0.232307034468
|
||||
-0.247672360519
|
||||
-0.258795267393
|
||||
-0.266599046244
|
||||
-0.271781133394
|
||||
-0.274878930166
|
||||
-0.276314650030
|
||||
-0.276426190039
|
||||
-0.275488085820
|
||||
-0.273725213405
|
||||
-0.271321372011
|
||||
-0.268424815031
|
||||
-0.265152626196
|
||||
-0.261595327503
|
||||
-0.257822316694
|
||||
-0.253887938601
|
||||
-0.249837492081
|
||||
-0.245712313328
|
||||
-0.241553478430
|
||||
-0.237403736978
|
||||
-0.233307905812
|
||||
-0.230533229187
|
||||
-0.229530809051
|
||||
-0.227958788651
|
||||
-0.225818474834
|
||||
-0.223097621261
|
||||
-0.219777643448
|
||||
-0.215841436349
|
||||
-0.211282982762
|
||||
-0.206118637802
|
||||
-0.206162350649
|
||||
-0.206327545846
|
||||
-0.208229035571
|
||||
-0.211107108837
|
||||
-0.213899657460
|
||||
-0.216500701767
|
||||
-0.218873771689
|
||||
-0.221006338358
|
||||
-0.222893481963
|
||||
-0.224531860632
|
||||
-0.225917793083
|
||||
-0.228371059611
|
||||
-0.230742028395
|
||||
-0.232624105772
|
||||
-0.234038954920
|
||||
-0.235009578535
|
||||
-0.235561031324
|
||||
-0.235720921845
|
||||
-0.235519687296
|
||||
-0.234990600027
|
||||
-0.234169514822
|
||||
-0.233094406826
|
||||
-0.231804704622
|
||||
-0.230340486707
|
||||
-0.228741734057
|
||||
-0.227047461748
|
||||
-0.225294638876
|
||||
-0.223517871265
|
||||
-0.221748516603
|
||||
-0.220014213747
|
||||
-0.218338593993
|
||||
-0.216740989345
|
||||
-0.215236440667
|
||||
-0.213835730077
|
||||
-0.212545603580
|
||||
-0.211369187267
|
||||
-0.210306324462
|
||||
-0.209354229962
|
||||
-0.208507941205
|
||||
-0.207760807175
|
||||
-0.207105213139
|
||||
-0.206532858122
|
||||
-0.206035270693
|
||||
-0.205604084681
|
||||
-0.205231241708
|
||||
-0.204909295336
|
||||
-0.204631267802
|
||||
-0.204391074657
|
||||
-0.204183064435
|
||||
-0.204002582703
|
||||
-0.203845235603
|
||||
-0.203707469572
|
||||
-0.203586186053
|
||||
-0.203478758700
|
||||
-0.203382985049
|
||||
-0.203297026630
|
||||
-0.203219489564
|
||||
-0.203148597749
|
||||
-0.203083718052
|
||||
-0.203023915253
|
||||
-0.202968388917
|
||||
-0.202916557239
|
||||
-0.202867975231
|
||||
-0.202822187376
|
||||
-0.202778864694
|
||||
-0.202737761475
|
||||
-0.202698598522
|
||||
|
||||
202
output/first.txt
202
output/first.txt
@ -1,101 +1,101 @@
|
||||
Total Energy, E(EOM-CCSD) = -0.514698611090
|
||||
Total Energy, E(EOM-CCSD) = -0.567560048368
|
||||
Total Energy, E(EOM-CCSD) = -0.607507290961
|
||||
Total Energy, E(EOM-CCSD) = -0.638029740838
|
||||
Total Energy, E(EOM-CCSD) = -0.661552613226
|
||||
Total Energy, E(EOM-CCSD) = -0.679799668925
|
||||
Total Energy, E(EOM-CCSD) = -0.694017448726
|
||||
Total Energy, E(EOM-CCSD) = -0.705122414534
|
||||
Total Energy, E(EOM-CCSD) = -0.713800547051
|
||||
Total Energy, E(EOM-CCSD) = -0.720572804978
|
||||
Total Energy, E(EOM-CCSD) = -0.725837623714
|
||||
Total Energy, E(EOM-CCSD) = -0.729900538848
|
||||
Total Energy, E(EOM-CCSD) = -0.732996356586
|
||||
Total Energy, E(EOM-CCSD) = -0.735306148364
|
||||
Total Energy, E(EOM-CCSD) = -0.736970103038
|
||||
Total Energy, E(EOM-CCSD) = -0.738097238700
|
||||
Total Energy, E(EOM-CCSD) = -0.738772778813
|
||||
Total Energy, E(EOM-CCSD) = -0.739063818699
|
||||
Total Energy, E(EOM-CCSD) = -0.739023707508
|
||||
Total Energy, E(EOM-CCSD) = -0.738695407968
|
||||
Total Energy, E(EOM-CCSD) = -0.738114013873
|
||||
Total Energy, E(EOM-CCSD) = -0.737308479065
|
||||
Total Energy, E(EOM-CCSD) = -0.736302934710
|
||||
Total Energy, E(EOM-CCSD) = -0.735117525008
|
||||
Total Energy, E(EOM-CCSD) = -0.733769154640
|
||||
Total Energy, E(EOM-CCSD) = -0.732272166396
|
||||
Total Energy, E(EOM-CCSD) = -0.730639002903
|
||||
Total Energy, E(EOM-CCSD) = -0.728880833858
|
||||
Total Energy, E(EOM-CCSD) = -0.727008098312
|
||||
Total Energy, E(EOM-CCSD) = -0.725030943885
|
||||
Total Energy, E(EOM-CCSD) = -0.722959520706
|
||||
Total Energy, E(EOM-CCSD) = -0.720804142249
|
||||
Total Energy, E(EOM-CCSD) = -0.718575309289
|
||||
Total Energy, E(EOM-CCSD) = -0.716283602090
|
||||
Total Energy, E(EOM-CCSD) = -0.713939478352
|
||||
Total Energy, E(EOM-CCSD) = -0.711553005376
|
||||
Total Energy, E(EOM-CCSD) = -0.709133582126
|
||||
Total Energy, E(EOM-CCSD) = -0.706689688206
|
||||
Total Energy, E(EOM-CCSD) = -0.704228719049
|
||||
Total Energy, E(EOM-CCSD) = -0.701756915357
|
||||
Total Energy, E(EOM-CCSD) = -0.699279402634
|
||||
Total Energy, E(EOM-CCSD) = -0.696800304998
|
||||
Total Energy, E(EOM-CCSD) = -0.694322944552
|
||||
Total Energy, E(EOM-CCSD) = -0.691849932310
|
||||
Total Energy, E(EOM-CCSD) = -0.689383380457
|
||||
Total Energy, E(EOM-CCSD) = -0.686925431363
|
||||
Total Energy, E(EOM-CCSD) = -0.684477603656
|
||||
Total Energy, E(EOM-CCSD) = -0.682041579626
|
||||
Total Energy, E(EOM-CCSD) = -0.679618958990
|
||||
Total Energy, E(EOM-CCSD) = -0.677211332510
|
||||
Total Energy, E(EOM-CCSD) = -0.674820308245
|
||||
Total Energy, E(EOM-CCSD) = -0.672447497575
|
||||
Total Energy, E(EOM-CCSD) = -0.670094507679
|
||||
Total Energy, E(EOM-CCSD) = -0.667762940854
|
||||
Total Energy, E(EOM-CCSD) = -0.665454365545
|
||||
Total Energy, E(EOM-CCSD) = -0.663170315904
|
||||
Total Energy, E(EOM-CCSD) = -0.660912254990
|
||||
Total Energy, E(EOM-CCSD) = -0.658681557879
|
||||
Total Energy, E(EOM-CCSD) = -0.656479595914
|
||||
Total Energy, E(EOM-CCSD) = -0.654307635229
|
||||
Total Energy, E(EOM-CCSD) = -0.652166711155
|
||||
Total Energy, E(EOM-CCSD) = -0.650057912492
|
||||
Total Energy, E(EOM-CCSD) = -0.647982181802
|
||||
Total Energy, E(EOM-CCSD) = -0.645940326434
|
||||
Total Energy, E(EOM-CCSD) = -0.643933105778
|
||||
Total Energy, E(EOM-CCSD) = -0.641961148301
|
||||
Total Energy, E(EOM-CCSD) = -0.640024987608
|
||||
Total Energy, E(EOM-CCSD) = -0.638125067009
|
||||
Total Energy, E(EOM-CCSD) = -0.636261700695
|
||||
Total Energy, E(EOM-CCSD) = -0.634435171484
|
||||
Total Energy, E(EOM-CCSD) = -0.632645631068
|
||||
Total Energy, E(EOM-CCSD) = -0.630893154299
|
||||
Total Energy, E(EOM-CCSD) = -0.629177725567
|
||||
Total Energy, E(EOM-CCSD) = -0.627499269867
|
||||
Total Energy, E(EOM-CCSD) = -0.625857646852
|
||||
Total Energy, E(EOM-CCSD) = -0.624252555963
|
||||
Total Energy, E(EOM-CCSD) = -0.622683714318
|
||||
Total Energy, E(EOM-CCSD) = -0.621150742605
|
||||
Total Energy, E(EOM-CCSD) = -0.619653140235
|
||||
Total Energy, E(EOM-CCSD) = -0.618190484518
|
||||
Total Energy, E(EOM-CCSD) = -0.616762651811
|
||||
Total Energy, E(EOM-CCSD) = -0.615369256608
|
||||
Total Energy, E(EOM-CCSD) = -0.614008430406
|
||||
Total Energy, E(EOM-CCSD) = -0.612679757720
|
||||
Total Energy, E(EOM-CCSD) = -0.611382315554
|
||||
Total Energy, E(EOM-CCSD) = -0.610115457783
|
||||
Total Energy, E(EOM-CCSD) = -0.608878418041
|
||||
Total Energy, E(EOM-CCSD) = -0.607670382700
|
||||
Total Energy, E(EOM-CCSD) = -0.606490565003
|
||||
Total Energy, E(EOM-CCSD) = -0.605338142116
|
||||
Total Energy, E(EOM-CCSD) = -0.604212586325
|
||||
Total Energy, E(EOM-CCSD) = -0.603112105478
|
||||
Total Energy, E(EOM-CCSD) = -0.602036695660
|
||||
Total Energy, E(EOM-CCSD) = -0.600985416190
|
||||
Total Energy, E(EOM-CCSD) = -0.599957318171
|
||||
Total Energy, E(EOM-CCSD) = -0.598951656428
|
||||
Total Energy, E(EOM-CCSD) = -0.597967665903
|
||||
Total Energy, E(EOM-CCSD) = -0.597004547244
|
||||
Total Energy, E(EOM-CCSD) = -0.596061551593
|
||||
Total Energy, E(EOM-CCSD) = -0.595138044216
|
||||
Total Energy, E(EOM-CCSD) = -0.594233255333
|
||||
-0.514698611090
|
||||
-0.567560048368
|
||||
-0.607507290961
|
||||
-0.638029740838
|
||||
-0.661552613226
|
||||
-0.679799668925
|
||||
-0.694017448726
|
||||
-0.705122414534
|
||||
-0.713800547051
|
||||
-0.720572804978
|
||||
-0.725837623714
|
||||
-0.729900538848
|
||||
-0.732996356586
|
||||
-0.735306148364
|
||||
-0.736970103038
|
||||
-0.738097238700
|
||||
-0.738772778813
|
||||
-0.739063818699
|
||||
-0.739023707508
|
||||
-0.738695407968
|
||||
-0.738114013873
|
||||
-0.737308479065
|
||||
-0.736302934710
|
||||
-0.735117525008
|
||||
-0.733769154640
|
||||
-0.732272166396
|
||||
-0.730639002903
|
||||
-0.728880833858
|
||||
-0.727008098312
|
||||
-0.725030943885
|
||||
-0.722959520706
|
||||
-0.720804142249
|
||||
-0.718575309289
|
||||
-0.716283602090
|
||||
-0.713939478352
|
||||
-0.711553005376
|
||||
-0.709133582126
|
||||
-0.706689688206
|
||||
-0.704228719049
|
||||
-0.701756915357
|
||||
-0.699279402634
|
||||
-0.696800304998
|
||||
-0.694322944552
|
||||
-0.691849932310
|
||||
-0.689383380457
|
||||
-0.686925431363
|
||||
-0.684477603656
|
||||
-0.682041579626
|
||||
-0.679618958990
|
||||
-0.677211332510
|
||||
-0.674820308245
|
||||
-0.672447497575
|
||||
-0.670094507679
|
||||
-0.667762940854
|
||||
-0.665454365545
|
||||
-0.663170315904
|
||||
-0.660912254990
|
||||
-0.658681557879
|
||||
-0.656479595914
|
||||
-0.654307635229
|
||||
-0.652166711155
|
||||
-0.650057912492
|
||||
-0.647982181802
|
||||
-0.645940326434
|
||||
-0.643933105778
|
||||
-0.641961148301
|
||||
-0.640024987608
|
||||
-0.638125067009
|
||||
-0.636261700695
|
||||
-0.634435171484
|
||||
-0.632645631068
|
||||
-0.630893154299
|
||||
-0.629177725567
|
||||
-0.627499269867
|
||||
-0.625857646852
|
||||
-0.624252555963
|
||||
-0.622683714318
|
||||
-0.621150742605
|
||||
-0.619653140235
|
||||
-0.618190484518
|
||||
-0.616762651811
|
||||
-0.615369256608
|
||||
-0.614008430406
|
||||
-0.612679757720
|
||||
-0.611382315554
|
||||
-0.610115457783
|
||||
-0.608878418041
|
||||
-0.607670382700
|
||||
-0.606490565003
|
||||
-0.605338142116
|
||||
-0.604212586325
|
||||
-0.603112105478
|
||||
-0.602036695660
|
||||
-0.600985416190
|
||||
-0.599957318171
|
||||
-0.598951656428
|
||||
-0.597967665903
|
||||
-0.597004547244
|
||||
-0.596061551593
|
||||
-0.595138044216
|
||||
-0.594233255333
|
||||
|
||||
@ -1,101 +1,101 @@
|
||||
Total Energy, E(EOM-CCSD) = -0.948517523338E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.145685020446
|
||||
Total Energy, E(EOM-CCSD) = -0.183386203401
|
||||
Total Energy, E(EOM-CCSD) = -0.211451886977
|
||||
Total Energy, E(EOM-CCSD) = -0.232307034478
|
||||
Total Energy, E(EOM-CCSD) = -0.247672360519
|
||||
Total Energy, E(EOM-CCSD) = -0.258795267398
|
||||
Total Energy, E(EOM-CCSD) = -0.266599046251
|
||||
Total Energy, E(EOM-CCSD) = -0.285815632774
|
||||
Total Energy, E(EOM-CCSD) = -0.327998125222
|
||||
Total Energy, E(EOM-CCSD) = -0.366170368748
|
||||
Total Energy, E(EOM-CCSD) = -0.391324672008
|
||||
Total Energy, E(EOM-CCSD) = -0.404367693462
|
||||
Total Energy, E(EOM-CCSD) = -0.415877355307
|
||||
Total Energy, E(EOM-CCSD) = -0.426028830602
|
||||
Total Energy, E(EOM-CCSD) = -0.434963620477
|
||||
Total Energy, E(EOM-CCSD) = -0.442799896427
|
||||
Total Energy, E(EOM-CCSD) = -0.449639413655
|
||||
Total Energy, E(EOM-CCSD) = -0.455572055664
|
||||
Total Energy, E(EOM-CCSD) = -0.460679112669
|
||||
Total Energy, E(EOM-CCSD) = -0.465035834515
|
||||
Total Energy, E(EOM-CCSD) = -0.468713130049
|
||||
Total Energy, E(EOM-CCSD) = -0.471778283803
|
||||
Total Energy, E(EOM-CCSD) = -0.474294414815
|
||||
Total Energy, E(EOM-CCSD) = -0.476319210760
|
||||
Total Energy, E(EOM-CCSD) = -0.477903531031
|
||||
Total Energy, E(EOM-CCSD) = -0.479002481342
|
||||
Total Energy, E(EOM-CCSD) = -0.476664711685
|
||||
Total Energy, E(EOM-CCSD) = -0.474578992512
|
||||
Total Energy, E(EOM-CCSD) = -0.472707512707
|
||||
Total Energy, E(EOM-CCSD) = -0.471013413000
|
||||
Total Energy, E(EOM-CCSD) = -0.469466467149
|
||||
Total Energy, E(EOM-CCSD) = -0.468046832758
|
||||
Total Energy, E(EOM-CCSD) = -0.466746674428
|
||||
Total Energy, E(EOM-CCSD) = -0.465569556038
|
||||
Total Energy, E(EOM-CCSD) = -0.464527961324
|
||||
Total Energy, E(EOM-CCSD) = -0.463639402998
|
||||
Total Energy, E(EOM-CCSD) = -0.462922075711
|
||||
Total Energy, E(EOM-CCSD) = -0.462390915386
|
||||
Total Energy, E(EOM-CCSD) = -0.462054734032
|
||||
Total Energy, E(EOM-CCSD) = -0.461914838786
|
||||
Total Energy, E(EOM-CCSD) = -0.461965017769
|
||||
Total Energy, E(EOM-CCSD) = -0.462192629995
|
||||
Total Energy, E(EOM-CCSD) = -0.462580160831
|
||||
Total Energy, E(EOM-CCSD) = -0.463107057910
|
||||
Total Energy, E(EOM-CCSD) = -0.463751705875
|
||||
Total Energy, E(EOM-CCSD) = -0.464492217907
|
||||
Total Energy, E(EOM-CCSD) = -0.465307976933
|
||||
Total Energy, E(EOM-CCSD) = -0.466180110339
|
||||
Total Energy, E(EOM-CCSD) = -0.467091875147
|
||||
Total Energy, E(EOM-CCSD) = -0.468028833635
|
||||
Total Energy, E(EOM-CCSD) = -0.468978795503
|
||||
Total Energy, E(EOM-CCSD) = -0.469931675921
|
||||
Total Energy, E(EOM-CCSD) = -0.470879295729
|
||||
Total Energy, E(EOM-CCSD) = -0.471815094855
|
||||
Total Energy, E(EOM-CCSD) = -0.472733893974
|
||||
Total Energy, E(EOM-CCSD) = -0.473483592292
|
||||
Total Energy, E(EOM-CCSD) = -0.474218131243
|
||||
Total Energy, E(EOM-CCSD) = -0.474958301269
|
||||
Total Energy, E(EOM-CCSD) = -0.475697664128
|
||||
Total Energy, E(EOM-CCSD) = -0.476430335018
|
||||
Total Energy, E(EOM-CCSD) = -0.477151317573
|
||||
Total Energy, E(EOM-CCSD) = -0.477856207821
|
||||
Total Energy, E(EOM-CCSD) = -0.478541212685
|
||||
Total Energy, E(EOM-CCSD) = -0.479203171042
|
||||
Total Energy, E(EOM-CCSD) = -0.479839457218
|
||||
Total Energy, E(EOM-CCSD) = -0.480447985401
|
||||
Total Energy, E(EOM-CCSD) = -0.481027169464
|
||||
Total Energy, E(EOM-CCSD) = -0.481575852311
|
||||
Total Energy, E(EOM-CCSD) = -0.482093361689
|
||||
Total Energy, E(EOM-CCSD) = -0.482579371202
|
||||
Total Energy, E(EOM-CCSD) = -0.483033910544
|
||||
Total Energy, E(EOM-CCSD) = -0.483457312500
|
||||
Total Energy, E(EOM-CCSD) = -0.483850198952
|
||||
Total Energy, E(EOM-CCSD) = -0.484213419865
|
||||
Total Energy, E(EOM-CCSD) = -0.484547964072
|
||||
Total Energy, E(EOM-CCSD) = -0.484855025677
|
||||
Total Energy, E(EOM-CCSD) = -0.485135904682
|
||||
Total Energy, E(EOM-CCSD) = -0.485391967044
|
||||
Total Energy, E(EOM-CCSD) = -0.485624676944
|
||||
Total Energy, E(EOM-CCSD) = -0.485835427926
|
||||
Total Energy, E(EOM-CCSD) = -0.486025821160
|
||||
Total Energy, E(EOM-CCSD) = -0.486197193996
|
||||
Total Energy, E(EOM-CCSD) = -0.486351175818
|
||||
Total Energy, E(EOM-CCSD) = -0.486488983324
|
||||
Total Energy, E(EOM-CCSD) = -0.486612035496
|
||||
Total Energy, E(EOM-CCSD) = -0.486721613928
|
||||
Total Energy, E(EOM-CCSD) = -0.486818927117
|
||||
Total Energy, E(EOM-CCSD) = -0.486905156234
|
||||
Total Energy, E(EOM-CCSD) = -0.486981380201
|
||||
Total Energy, E(EOM-CCSD) = -0.487048750050
|
||||
Total Energy, E(EOM-CCSD) = -0.487107708889
|
||||
Total Energy, E(EOM-CCSD) = -0.487159540797
|
||||
Total Energy, E(EOM-CCSD) = -0.487204957460
|
||||
Total Energy, E(EOM-CCSD) = -0.487244614688
|
||||
Total Energy, E(EOM-CCSD) = -0.487279193676
|
||||
Total Energy, E(EOM-CCSD) = -0.487309284860
|
||||
Total Energy, E(EOM-CCSD) = -0.487335384847
|
||||
Total Energy, E(EOM-CCSD) = -0.487357994488
|
||||
Total Energy, E(EOM-CCSD) = -0.487377544744
|
||||
Total Energy, E(EOM-CCSD) = -0.487394388064
|
||||
-0.948517523338E-01
|
||||
-0.145685020446
|
||||
-0.183386203401
|
||||
-0.211451886977
|
||||
-0.232307034478
|
||||
-0.247672360519
|
||||
-0.258795267398
|
||||
-0.266599046251
|
||||
-0.285815632774
|
||||
-0.327998125222
|
||||
-0.366170368748
|
||||
-0.391324672008
|
||||
-0.404367693462
|
||||
-0.415877355307
|
||||
-0.426028830602
|
||||
-0.434963620477
|
||||
-0.442799896427
|
||||
-0.449639413655
|
||||
-0.455572055664
|
||||
-0.460679112669
|
||||
-0.465035834515
|
||||
-0.468713130049
|
||||
-0.471778283803
|
||||
-0.474294414815
|
||||
-0.476319210760
|
||||
-0.477903531031
|
||||
-0.479002481342
|
||||
-0.476664711685
|
||||
-0.474578992512
|
||||
-0.472707512707
|
||||
-0.471013413000
|
||||
-0.469466467149
|
||||
-0.468046832758
|
||||
-0.466746674428
|
||||
-0.465569556038
|
||||
-0.464527961324
|
||||
-0.463639402998
|
||||
-0.462922075711
|
||||
-0.462390915386
|
||||
-0.462054734032
|
||||
-0.461914838786
|
||||
-0.461965017769
|
||||
-0.462192629995
|
||||
-0.462580160831
|
||||
-0.463107057910
|
||||
-0.463751705875
|
||||
-0.464492217907
|
||||
-0.465307976933
|
||||
-0.466180110339
|
||||
-0.467091875147
|
||||
-0.468028833635
|
||||
-0.468978795503
|
||||
-0.469931675921
|
||||
-0.470879295729
|
||||
-0.471815094855
|
||||
-0.472733893974
|
||||
-0.473483592292
|
||||
-0.474218131243
|
||||
-0.474958301269
|
||||
-0.475697664128
|
||||
-0.476430335018
|
||||
-0.477151317573
|
||||
-0.477856207821
|
||||
-0.478541212685
|
||||
-0.479203171042
|
||||
-0.479839457218
|
||||
-0.480447985401
|
||||
-0.481027169464
|
||||
-0.481575852311
|
||||
-0.482093361689
|
||||
-0.482579371202
|
||||
-0.483033910544
|
||||
-0.483457312500
|
||||
-0.483850198952
|
||||
-0.484213419865
|
||||
-0.484547964072
|
||||
-0.484855025677
|
||||
-0.485135904682
|
||||
-0.485391967044
|
||||
-0.485624676944
|
||||
-0.485835427926
|
||||
-0.486025821160
|
||||
-0.486197193996
|
||||
-0.486351175818
|
||||
-0.486488983324
|
||||
-0.486612035496
|
||||
-0.486721613928
|
||||
-0.486818927117
|
||||
-0.486905156234
|
||||
-0.486981380201
|
||||
-0.487048750050
|
||||
-0.487107708889
|
||||
-0.487159540797
|
||||
-0.487204957460
|
||||
-0.487244614688
|
||||
-0.487279193676
|
||||
-0.487309284860
|
||||
-0.487335384847
|
||||
-0.487357994488
|
||||
-0.487377544744
|
||||
-0.487394388064
|
||||
|
||||
202
output/ninth.txt
202
output/ninth.txt
@ -1,101 +1,101 @@
|
||||
Total Energy, E(EOM-CCSD) = 0.378332764533
|
||||
Total Energy, E(EOM-CCSD) = 0.301683954920
|
||||
Total Energy, E(EOM-CCSD) = 0.243098478696
|
||||
Total Energy, E(EOM-CCSD) = 0.172976639982
|
||||
Total Energy, E(EOM-CCSD) = 0.112837058730
|
||||
Total Energy, E(EOM-CCSD) = 0.640909018001E-01
|
||||
Total Energy, E(EOM-CCSD) = 0.355265925729E-01
|
||||
Total Energy, E(EOM-CCSD) = 0.908718355262E-02
|
||||
Total Energy, E(EOM-CCSD) = -0.153493131213E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.378365440603E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.584181838388E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.771515453636E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.941127233984E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.109393386842
|
||||
Total Energy, E(EOM-CCSD) = -0.123094709928
|
||||
Total Energy, E(EOM-CCSD) = -0.135321279193
|
||||
Total Energy, E(EOM-CCSD) = -0.146176406925
|
||||
Total Energy, E(EOM-CCSD) = -0.155759431054
|
||||
Total Energy, E(EOM-CCSD) = -0.164164962293
|
||||
Total Energy, E(EOM-CCSD) = -0.171483579334
|
||||
Total Energy, E(EOM-CCSD) = -0.177803247948
|
||||
Total Energy, E(EOM-CCSD) = -0.183210654912
|
||||
Total Energy, E(EOM-CCSD) = -0.187792120363
|
||||
Total Energy, E(EOM-CCSD) = -0.191633605395
|
||||
Total Energy, E(EOM-CCSD) = -0.194820045660
|
||||
Total Energy, E(EOM-CCSD) = -0.197434131299
|
||||
Total Energy, E(EOM-CCSD) = -0.199554842375
|
||||
Total Energy, E(EOM-CCSD) = -0.201256014044
|
||||
Total Energy, E(EOM-CCSD) = -0.202605135862
|
||||
Total Energy, E(EOM-CCSD) = -0.203662529450
|
||||
Total Energy, E(EOM-CCSD) = -0.204480931009
|
||||
Total Energy, E(EOM-CCSD) = -0.205105486431
|
||||
Total Energy, E(EOM-CCSD) = -0.205574082753
|
||||
Total Energy, E(EOM-CCSD) = -0.205342774934
|
||||
Total Energy, E(EOM-CCSD) = -0.203610325821
|
||||
Total Energy, E(EOM-CCSD) = -0.202145620916
|
||||
Total Energy, E(EOM-CCSD) = -0.200928087517
|
||||
Total Energy, E(EOM-CCSD) = -0.199934374331
|
||||
Total Energy, E(EOM-CCSD) = -0.199139732528
|
||||
Total Energy, E(EOM-CCSD) = -0.198519195566
|
||||
Total Energy, E(EOM-CCSD) = -0.198048521233
|
||||
Total Energy, E(EOM-CCSD) = -0.197704883714
|
||||
Total Energy, E(EOM-CCSD) = -0.197467359721
|
||||
Total Energy, E(EOM-CCSD) = -0.197317114870
|
||||
Total Energy, E(EOM-CCSD) = -0.197237525470
|
||||
Total Energy, E(EOM-CCSD) = -0.197214460849
|
||||
Total Energy, E(EOM-CCSD) = -0.197235551539
|
||||
Total Energy, E(EOM-CCSD) = -0.197290583941
|
||||
Total Energy, E(EOM-CCSD) = -0.197371061786
|
||||
Total Energy, E(EOM-CCSD) = -0.197470030178
|
||||
Total Energy, E(EOM-CCSD) = -0.197581879617
|
||||
Total Energy, E(EOM-CCSD) = -0.197702133396
|
||||
Total Energy, E(EOM-CCSD) = -0.197827265759
|
||||
Total Energy, E(EOM-CCSD) = -0.197954550250
|
||||
Total Energy, E(EOM-CCSD) = -0.198081905615
|
||||
Total Energy, E(EOM-CCSD) = -0.198207778095
|
||||
Total Energy, E(EOM-CCSD) = -0.198331029522
|
||||
Total Energy, E(EOM-CCSD) = -0.198450825928
|
||||
Total Energy, E(EOM-CCSD) = -0.198566653932
|
||||
Total Energy, E(EOM-CCSD) = -0.198678235049
|
||||
Total Energy, E(EOM-CCSD) = -0.198785264467
|
||||
Total Energy, E(EOM-CCSD) = -0.198887715931
|
||||
Total Energy, E(EOM-CCSD) = -0.198985606532
|
||||
Total Energy, E(EOM-CCSD) = -0.199078986880
|
||||
Total Energy, E(EOM-CCSD) = -0.199167995735
|
||||
Total Energy, E(EOM-CCSD) = -0.199252777099
|
||||
Total Energy, E(EOM-CCSD) = -0.199333498573
|
||||
Total Energy, E(EOM-CCSD) = -0.199410343264
|
||||
Total Energy, E(EOM-CCSD) = -0.199483468778
|
||||
Total Energy, E(EOM-CCSD) = -0.199553086523
|
||||
Total Energy, E(EOM-CCSD) = -0.199619369279
|
||||
Total Energy, E(EOM-CCSD) = -0.199682491702
|
||||
Total Energy, E(EOM-CCSD) = -0.199742618298
|
||||
Total Energy, E(EOM-CCSD) = -0.199799923961
|
||||
Total Energy, E(EOM-CCSD) = -0.199854577561
|
||||
Total Energy, E(EOM-CCSD) = -0.199906696880
|
||||
Total Energy, E(EOM-CCSD) = -0.199956434195
|
||||
Total Energy, E(EOM-CCSD) = -0.200003929419
|
||||
Total Energy, E(EOM-CCSD) = -0.200049272864
|
||||
Total Energy, E(EOM-CCSD) = -0.200092641441
|
||||
Total Energy, E(EOM-CCSD) = -0.200134049689
|
||||
Total Energy, E(EOM-CCSD) = -0.200173722402
|
||||
Total Energy, E(EOM-CCSD) = -0.200211621151
|
||||
Total Energy, E(EOM-CCSD) = -0.200248026252
|
||||
Total Energy, E(EOM-CCSD) = -0.200282836539
|
||||
Total Energy, E(EOM-CCSD) = -0.200316200961
|
||||
Total Energy, E(EOM-CCSD) = -0.200348188804
|
||||
Total Energy, E(EOM-CCSD) = -0.200378866873
|
||||
Total Energy, E(EOM-CCSD) = -0.200408308410
|
||||
Total Energy, E(EOM-CCSD) = -0.200436589865
|
||||
Total Energy, E(EOM-CCSD) = -0.200463921213
|
||||
Total Energy, E(EOM-CCSD) = -0.200489865729
|
||||
Total Energy, E(EOM-CCSD) = -0.200514906201
|
||||
Total Energy, E(EOM-CCSD) = -0.200539034952
|
||||
Total Energy, E(EOM-CCSD) = -0.200562222774
|
||||
Total Energy, E(EOM-CCSD) = -0.200584543621
|
||||
Total Energy, E(EOM-CCSD) = -0.200606052872
|
||||
Total Energy, E(EOM-CCSD) = -0.200626754563
|
||||
Total Energy, E(EOM-CCSD) = -0.200646692940
|
||||
Total Energy, E(EOM-CCSD) = -0.200665927656
|
||||
Total Energy, E(EOM-CCSD) = -0.200684446797
|
||||
0.378332764533
|
||||
0.301683954920
|
||||
0.243098478696
|
||||
0.172976639982
|
||||
0.112837058730
|
||||
0.640909018001E-01
|
||||
0.355265925729E-01
|
||||
0.908718355262E-02
|
||||
-0.153493131213E-01
|
||||
-0.378365440603E-01
|
||||
-0.584181838388E-01
|
||||
-0.771515453636E-01
|
||||
-0.941127233984E-01
|
||||
-0.109393386842
|
||||
-0.123094709928
|
||||
-0.135321279193
|
||||
-0.146176406925
|
||||
-0.155759431054
|
||||
-0.164164962293
|
||||
-0.171483579334
|
||||
-0.177803247948
|
||||
-0.183210654912
|
||||
-0.187792120363
|
||||
-0.191633605395
|
||||
-0.194820045660
|
||||
-0.197434131299
|
||||
-0.199554842375
|
||||
-0.201256014044
|
||||
-0.202605135862
|
||||
-0.203662529450
|
||||
-0.204480931009
|
||||
-0.205105486431
|
||||
-0.205574082753
|
||||
-0.205342774934
|
||||
-0.203610325821
|
||||
-0.202145620916
|
||||
-0.200928087517
|
||||
-0.199934374331
|
||||
-0.199139732528
|
||||
-0.198519195566
|
||||
-0.198048521233
|
||||
-0.197704883714
|
||||
-0.197467359721
|
||||
-0.197317114870
|
||||
-0.197237525470
|
||||
-0.197214460849
|
||||
-0.197235551539
|
||||
-0.197290583941
|
||||
-0.197371061786
|
||||
-0.197470030178
|
||||
-0.197581879617
|
||||
-0.197702133396
|
||||
-0.197827265759
|
||||
-0.197954550250
|
||||
-0.198081905615
|
||||
-0.198207778095
|
||||
-0.198331029522
|
||||
-0.198450825928
|
||||
-0.198566653932
|
||||
-0.198678235049
|
||||
-0.198785264467
|
||||
-0.198887715931
|
||||
-0.198985606532
|
||||
-0.199078986880
|
||||
-0.199167995735
|
||||
-0.199252777099
|
||||
-0.199333498573
|
||||
-0.199410343264
|
||||
-0.199483468778
|
||||
-0.199553086523
|
||||
-0.199619369279
|
||||
-0.199682491702
|
||||
-0.199742618298
|
||||
-0.199799923961
|
||||
-0.199854577561
|
||||
-0.199906696880
|
||||
-0.199956434195
|
||||
-0.200003929419
|
||||
-0.200049272864
|
||||
-0.200092641441
|
||||
-0.200134049689
|
||||
-0.200173722402
|
||||
-0.200211621151
|
||||
-0.200248026252
|
||||
-0.200282836539
|
||||
-0.200316200961
|
||||
-0.200348188804
|
||||
-0.200378866873
|
||||
-0.200408308410
|
||||
-0.200436589865
|
||||
-0.200463921213
|
||||
-0.200489865729
|
||||
-0.200514906201
|
||||
-0.200539034952
|
||||
-0.200562222774
|
||||
-0.200584543621
|
||||
-0.200606052872
|
||||
-0.200626754563
|
||||
-0.200646692940
|
||||
-0.200665927656
|
||||
-0.200684446797
|
||||
|
||||
@ -1,101 +1,101 @@
|
||||
Total Energy, E(EOM-CCSD) = -0.426326989764
|
||||
Total Energy, E(EOM-CCSD) = -0.471072110376
|
||||
Total Energy, E(EOM-CCSD) = -0.502756275452
|
||||
Total Energy, E(EOM-CCSD) = -0.524954973229
|
||||
Total Energy, E(EOM-CCSD) = -0.540158573241
|
||||
Total Energy, E(EOM-CCSD) = -0.550133292788
|
||||
Total Energy, E(EOM-CCSD) = -0.556156753833
|
||||
Total Energy, E(EOM-CCSD) = -0.559178944918
|
||||
Total Energy, E(EOM-CCSD) = -0.559934277009
|
||||
Total Energy, E(EOM-CCSD) = -0.559019171802
|
||||
Total Energy, E(EOM-CCSD) = -0.556946357496
|
||||
Total Energy, E(EOM-CCSD) = -0.554190790757
|
||||
Total Energy, E(EOM-CCSD) = -0.551252789798
|
||||
Total Energy, E(EOM-CCSD) = -0.548791045484
|
||||
Total Energy, E(EOM-CCSD) = -0.547934527953
|
||||
Total Energy, E(EOM-CCSD) = -0.550737831018
|
||||
Total Energy, E(EOM-CCSD) = -0.559160135840
|
||||
Total Energy, E(EOM-CCSD) = -0.571912273847
|
||||
Total Energy, E(EOM-CCSD) = -0.586085931239
|
||||
Total Energy, E(EOM-CCSD) = -0.600009024019
|
||||
Total Energy, E(EOM-CCSD) = -0.613027333909
|
||||
Total Energy, E(EOM-CCSD) = -0.624916779220
|
||||
Total Energy, E(EOM-CCSD) = -0.635623707357
|
||||
Total Energy, E(EOM-CCSD) = -0.645165604121
|
||||
Total Energy, E(EOM-CCSD) = -0.653591271569
|
||||
Total Energy, E(EOM-CCSD) = -0.660963482831
|
||||
Total Energy, E(EOM-CCSD) = -0.667350878103
|
||||
Total Energy, E(EOM-CCSD) = -0.672823894055
|
||||
Total Energy, E(EOM-CCSD) = -0.677452675215
|
||||
Total Energy, E(EOM-CCSD) = -0.681305875315
|
||||
Total Energy, E(EOM-CCSD) = -0.684449949098
|
||||
Total Energy, E(EOM-CCSD) = -0.686948728801
|
||||
Total Energy, E(EOM-CCSD) = -0.688863124756
|
||||
Total Energy, E(EOM-CCSD) = -0.690250888908
|
||||
Total Energy, E(EOM-CCSD) = -0.691166430734
|
||||
Total Energy, E(EOM-CCSD) = -0.691660665738
|
||||
Total Energy, E(EOM-CCSD) = -0.691780893118
|
||||
Total Energy, E(EOM-CCSD) = -0.691570725977
|
||||
Total Energy, E(EOM-CCSD) = -0.691070067324
|
||||
Total Energy, E(EOM-CCSD) = -0.690315157269
|
||||
Total Energy, E(EOM-CCSD) = -0.689338683910
|
||||
Total Energy, E(EOM-CCSD) = -0.688169960129
|
||||
Total Energy, E(EOM-CCSD) = -0.686835174140
|
||||
Total Energy, E(EOM-CCSD) = -0.685357496683
|
||||
Total Energy, E(EOM-CCSD) = -0.683757398571
|
||||
Total Energy, E(EOM-CCSD) = -0.682053501216
|
||||
Total Energy, E(EOM-CCSD) = -0.680261616355
|
||||
Total Energy, E(EOM-CCSD) = -0.678396104456
|
||||
Total Energy, E(EOM-CCSD) = -0.676469629008
|
||||
Total Energy, E(EOM-CCSD) = -0.674493413649
|
||||
Total Energy, E(EOM-CCSD) = -0.672477447297
|
||||
Total Energy, E(EOM-CCSD) = -0.670430619778
|
||||
Total Energy, E(EOM-CCSD) = -0.668360851363
|
||||
Total Energy, E(EOM-CCSD) = -0.666275233447
|
||||
Total Energy, E(EOM-CCSD) = -0.664180105874
|
||||
Total Energy, E(EOM-CCSD) = -0.662081148622
|
||||
Total Energy, E(EOM-CCSD) = -0.659983436813
|
||||
Total Energy, E(EOM-CCSD) = -0.657891475653
|
||||
Total Energy, E(EOM-CCSD) = -0.655809394075
|
||||
Total Energy, E(EOM-CCSD) = -0.653740929648
|
||||
Total Energy, E(EOM-CCSD) = -0.651689113698
|
||||
Total Energy, E(EOM-CCSD) = -0.649656908901
|
||||
Total Energy, E(EOM-CCSD) = -0.647646873493
|
||||
Total Energy, E(EOM-CCSD) = -0.645661187241
|
||||
Total Energy, E(EOM-CCSD) = -0.643701898949
|
||||
Total Energy, E(EOM-CCSD) = -0.641770703865
|
||||
Total Energy, E(EOM-CCSD) = -0.639869091459
|
||||
Total Energy, E(EOM-CCSD) = -0.637998348036
|
||||
Total Energy, E(EOM-CCSD) = -0.636159496955
|
||||
Total Energy, E(EOM-CCSD) = -0.634353494766
|
||||
Total Energy, E(EOM-CCSD) = -0.632581047023
|
||||
Total Energy, E(EOM-CCSD) = -0.630842723627
|
||||
Total Energy, E(EOM-CCSD) = -0.629138937810
|
||||
Total Energy, E(EOM-CCSD) = -0.627470005835
|
||||
Total Energy, E(EOM-CCSD) = -0.625836106472
|
||||
Total Energy, E(EOM-CCSD) = -0.624237233328
|
||||
Total Energy, E(EOM-CCSD) = -0.622673338669
|
||||
Total Energy, E(EOM-CCSD) = -0.621144261161
|
||||
Total Energy, E(EOM-CCSD) = -0.619649697425
|
||||
Total Energy, E(EOM-CCSD) = -0.618189339923
|
||||
Total Energy, E(EOM-CCSD) = -0.616762063879
|
||||
Total Energy, E(EOM-CCSD) = -0.615367428346
|
||||
Total Energy, E(EOM-CCSD) = -0.614005710441
|
||||
Total Energy, E(EOM-CCSD) = -0.612676460230
|
||||
Total Energy, E(EOM-CCSD) = -0.611378666506
|
||||
Total Energy, E(EOM-CCSD) = -0.610111640340
|
||||
Total Energy, E(EOM-CCSD) = -0.608874561864
|
||||
Total Energy, E(EOM-CCSD) = -0.607666598652
|
||||
Total Energy, E(EOM-CCSD) = -0.606486913644
|
||||
Total Energy, E(EOM-CCSD) = -0.605334675448
|
||||
Total Energy, E(EOM-CCSD) = -0.604209215491
|
||||
Total Energy, E(EOM-CCSD) = -0.603109068873
|
||||
Total Energy, E(EOM-CCSD) = -0.602033929480
|
||||
Total Energy, E(EOM-CCSD) = -0.600982887714
|
||||
Total Energy, E(EOM-CCSD) = -0.599955030574
|
||||
Total Energy, E(EOM-CCSD) = -0.598949593634
|
||||
Total Energy, E(EOM-CCSD) = -0.597965814249
|
||||
Total Energy, E(EOM-CCSD) = -0.597002884240
|
||||
Total Energy, E(EOM-CCSD) = -0.596060089594
|
||||
Total Energy, E(EOM-CCSD) = -0.595136741437
|
||||
Total Energy, E(EOM-CCSD) = -0.594232105298
|
||||
-0.426326989764
|
||||
-0.471072110376
|
||||
-0.502756275452
|
||||
-0.524954973229
|
||||
-0.540158573241
|
||||
-0.550133292788
|
||||
-0.556156753833
|
||||
-0.559178944918
|
||||
-0.559934277009
|
||||
-0.559019171802
|
||||
-0.556946357496
|
||||
-0.554190790757
|
||||
-0.551252789798
|
||||
-0.548791045484
|
||||
-0.547934527953
|
||||
-0.550737831018
|
||||
-0.559160135840
|
||||
-0.571912273847
|
||||
-0.586085931239
|
||||
-0.600009024019
|
||||
-0.613027333909
|
||||
-0.624916779220
|
||||
-0.635623707357
|
||||
-0.645165604121
|
||||
-0.653591271569
|
||||
-0.660963482831
|
||||
-0.667350878103
|
||||
-0.672823894055
|
||||
-0.677452675215
|
||||
-0.681305875315
|
||||
-0.684449949098
|
||||
-0.686948728801
|
||||
-0.688863124756
|
||||
-0.690250888908
|
||||
-0.691166430734
|
||||
-0.691660665738
|
||||
-0.691780893118
|
||||
-0.691570725977
|
||||
-0.691070067324
|
||||
-0.690315157269
|
||||
-0.689338683910
|
||||
-0.688169960129
|
||||
-0.686835174140
|
||||
-0.685357496683
|
||||
-0.683757398571
|
||||
-0.682053501216
|
||||
-0.680261616355
|
||||
-0.678396104456
|
||||
-0.676469629008
|
||||
-0.674493413649
|
||||
-0.672477447297
|
||||
-0.670430619778
|
||||
-0.668360851363
|
||||
-0.666275233447
|
||||
-0.664180105874
|
||||
-0.662081148622
|
||||
-0.659983436813
|
||||
-0.657891475653
|
||||
-0.655809394075
|
||||
-0.653740929648
|
||||
-0.651689113698
|
||||
-0.649656908901
|
||||
-0.647646873493
|
||||
-0.645661187241
|
||||
-0.643701898949
|
||||
-0.641770703865
|
||||
-0.639869091459
|
||||
-0.637998348036
|
||||
-0.636159496955
|
||||
-0.634353494766
|
||||
-0.632581047023
|
||||
-0.630842723627
|
||||
-0.629138937810
|
||||
-0.627470005835
|
||||
-0.625836106472
|
||||
-0.624237233328
|
||||
-0.622673338669
|
||||
-0.621144261161
|
||||
-0.619649697425
|
||||
-0.618189339923
|
||||
-0.616762063879
|
||||
-0.615367428346
|
||||
-0.614005710441
|
||||
-0.612676460230
|
||||
-0.611378666506
|
||||
-0.610111640340
|
||||
-0.608874561864
|
||||
-0.607666598652
|
||||
-0.606486913644
|
||||
-0.605334675448
|
||||
-0.604209215491
|
||||
-0.603109068873
|
||||
-0.602033929480
|
||||
-0.600982887714
|
||||
-0.599955030574
|
||||
-0.598949593634
|
||||
-0.597965814249
|
||||
-0.597002884240
|
||||
-0.596060089594
|
||||
-0.595136741437
|
||||
-0.594232105298
|
||||
|
||||
@ -1,101 +1,101 @@
|
||||
Total Energy, E(EOM-CCSD) = 0.269055137758
|
||||
Total Energy, E(EOM-CCSD) = 0.213062657949
|
||||
Total Energy, E(EOM-CCSD) = 0.167726949617
|
||||
Total Energy, E(EOM-CCSD) = 0.129186648507
|
||||
Total Energy, E(EOM-CCSD) = 0.950848649363E-01
|
||||
Total Energy, E(EOM-CCSD) = 0.608066488343E-01
|
||||
Total Energy, E(EOM-CCSD) = 0.155141504597E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.239622760479E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.582426044476E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.878373262632E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.113248547495
|
||||
Total Energy, E(EOM-CCSD) = -0.134975546334
|
||||
Total Energy, E(EOM-CCSD) = -0.153489630425
|
||||
Total Energy, E(EOM-CCSD) = -0.169213796385
|
||||
Total Energy, E(EOM-CCSD) = -0.182513425722
|
||||
Total Energy, E(EOM-CCSD) = -0.193695546334
|
||||
Total Energy, E(EOM-CCSD) = -0.203013922365
|
||||
Total Energy, E(EOM-CCSD) = -0.210678136832
|
||||
Total Energy, E(EOM-CCSD) = -0.216865000419
|
||||
Total Energy, E(EOM-CCSD) = -0.221730134999
|
||||
Total Energy, E(EOM-CCSD) = -0.225417117616
|
||||
Total Energy, E(EOM-CCSD) = -0.228061922087
|
||||
Total Energy, E(EOM-CCSD) = -0.229792036620
|
||||
Total Energy, E(EOM-CCSD) = -0.230721556718
|
||||
Total Energy, E(EOM-CCSD) = -0.230945109234
|
||||
Total Energy, E(EOM-CCSD) = -0.229311970358
|
||||
Total Energy, E(EOM-CCSD) = -0.225461325787
|
||||
Total Energy, E(EOM-CCSD) = -0.221798599404
|
||||
Total Energy, E(EOM-CCSD) = -0.218361455732
|
||||
Total Energy, E(EOM-CCSD) = -0.215180722863
|
||||
Total Energy, E(EOM-CCSD) = -0.212279052140
|
||||
Total Energy, E(EOM-CCSD) = -0.209670245797
|
||||
Total Energy, E(EOM-CCSD) = -0.207359253933
|
||||
Total Energy, E(EOM-CCSD) = -0.205917936934
|
||||
Total Energy, E(EOM-CCSD) = -0.203844479665
|
||||
Total Energy, E(EOM-CCSD) = -0.205567162995
|
||||
Total Energy, E(EOM-CCSD) = -0.206429506517
|
||||
Total Energy, E(EOM-CCSD) = -0.206480777132
|
||||
Total Energy, E(EOM-CCSD) = -0.206491178022
|
||||
Total Energy, E(EOM-CCSD) = -0.206468420513
|
||||
Total Energy, E(EOM-CCSD) = -0.206418618347
|
||||
Total Energy, E(EOM-CCSD) = -0.206346691491
|
||||
Total Energy, E(EOM-CCSD) = -0.206256702273
|
||||
Total Energy, E(EOM-CCSD) = -0.206152003999
|
||||
Total Energy, E(EOM-CCSD) = -0.206035428449
|
||||
Total Energy, E(EOM-CCSD) = -0.205909711918
|
||||
Total Energy, E(EOM-CCSD) = -0.205776921507
|
||||
Total Energy, E(EOM-CCSD) = -0.205639083372
|
||||
Total Energy, E(EOM-CCSD) = -0.205497959821
|
||||
Total Energy, E(EOM-CCSD) = -0.205355101618
|
||||
Total Energy, E(EOM-CCSD) = -0.205211872746
|
||||
Total Energy, E(EOM-CCSD) = -0.205069444958
|
||||
Total Energy, E(EOM-CCSD) = -0.204928807725
|
||||
Total Energy, E(EOM-CCSD) = -0.204790789876
|
||||
Total Energy, E(EOM-CCSD) = -0.204656061014
|
||||
Total Energy, E(EOM-CCSD) = -0.204525148931
|
||||
Total Energy, E(EOM-CCSD) = -0.204398447998
|
||||
Total Energy, E(EOM-CCSD) = -0.204276208605
|
||||
Total Energy, E(EOM-CCSD) = -0.204158642074
|
||||
Total Energy, E(EOM-CCSD) = -0.204045907093
|
||||
Total Energy, E(EOM-CCSD) = -0.203937911747
|
||||
Total Energy, E(EOM-CCSD) = -0.203834668385
|
||||
Total Energy, E(EOM-CCSD) = -0.203736100906
|
||||
Total Energy, E(EOM-CCSD) = -0.203642068691
|
||||
Total Energy, E(EOM-CCSD) = -0.203552448996
|
||||
Total Energy, E(EOM-CCSD) = -0.203467075805
|
||||
Total Energy, E(EOM-CCSD) = -0.203385775328
|
||||
Total Energy, E(EOM-CCSD) = -0.203308371652
|
||||
Total Energy, E(EOM-CCSD) = -0.203234654663
|
||||
Total Energy, E(EOM-CCSD) = -0.203164469463
|
||||
Total Energy, E(EOM-CCSD) = -0.203097627331
|
||||
Total Energy, E(EOM-CCSD) = -0.203033951140
|
||||
Total Energy, E(EOM-CCSD) = -0.202973266278
|
||||
Total Energy, E(EOM-CCSD) = -0.202915422722
|
||||
Total Energy, E(EOM-CCSD) = -0.202860280162
|
||||
Total Energy, E(EOM-CCSD) = -0.202807662095
|
||||
Total Energy, E(EOM-CCSD) = -0.202757443031
|
||||
Total Energy, E(EOM-CCSD) = -0.202709501063
|
||||
Total Energy, E(EOM-CCSD) = -0.202663679165
|
||||
Total Energy, E(EOM-CCSD) = -0.202619922158
|
||||
Total Energy, E(EOM-CCSD) = -0.202578026074
|
||||
Total Energy, E(EOM-CCSD) = -0.202538010594
|
||||
Total Energy, E(EOM-CCSD) = -0.202499644959
|
||||
Total Energy, E(EOM-CCSD) = -0.202463028299
|
||||
Total Energy, E(EOM-CCSD) = -0.202427889887
|
||||
Total Energy, E(EOM-CCSD) = -0.202394219309
|
||||
Total Energy, E(EOM-CCSD) = -0.202361935810
|
||||
Total Energy, E(EOM-CCSD) = -0.202330965480
|
||||
Total Energy, E(EOM-CCSD) = -0.202301249699
|
||||
Total Energy, E(EOM-CCSD) = -0.202272739880
|
||||
Total Energy, E(EOM-CCSD) = -0.202245529409
|
||||
Total Energy, E(EOM-CCSD) = -0.202219071164
|
||||
Total Energy, E(EOM-CCSD) = -0.202193743972
|
||||
Total Energy, E(EOM-CCSD) = -0.202169442578
|
||||
Total Energy, E(EOM-CCSD) = -0.202146045267
|
||||
Total Energy, E(EOM-CCSD) = -0.202123539175
|
||||
Total Energy, E(EOM-CCSD) = -0.202101897289
|
||||
Total Energy, E(EOM-CCSD) = -0.202081046243
|
||||
Total Energy, E(EOM-CCSD) = -0.202060956853
|
||||
Total Energy, E(EOM-CCSD) = -0.202041619501
|
||||
Total Energy, E(EOM-CCSD) = -0.202022956673
|
||||
0.269055137758
|
||||
0.213062657949
|
||||
0.167726949617
|
||||
0.129186648507
|
||||
0.950848649363E-01
|
||||
0.608066488343E-01
|
||||
0.155141504597E-01
|
||||
-0.239622760479E-01
|
||||
-0.582426044476E-01
|
||||
-0.878373262632E-01
|
||||
-0.113248547495
|
||||
-0.134975546334
|
||||
-0.153489630425
|
||||
-0.169213796385
|
||||
-0.182513425722
|
||||
-0.193695546334
|
||||
-0.203013922365
|
||||
-0.210678136832
|
||||
-0.216865000419
|
||||
-0.221730134999
|
||||
-0.225417117616
|
||||
-0.228061922087
|
||||
-0.229792036620
|
||||
-0.230721556718
|
||||
-0.230945109234
|
||||
-0.229311970358
|
||||
-0.225461325787
|
||||
-0.221798599404
|
||||
-0.218361455732
|
||||
-0.215180722863
|
||||
-0.212279052140
|
||||
-0.209670245797
|
||||
-0.207359253933
|
||||
-0.205917936934
|
||||
-0.203844479665
|
||||
-0.205567162995
|
||||
-0.206429506517
|
||||
-0.206480777132
|
||||
-0.206491178022
|
||||
-0.206468420513
|
||||
-0.206418618347
|
||||
-0.206346691491
|
||||
-0.206256702273
|
||||
-0.206152003999
|
||||
-0.206035428449
|
||||
-0.205909711918
|
||||
-0.205776921507
|
||||
-0.205639083372
|
||||
-0.205497959821
|
||||
-0.205355101618
|
||||
-0.205211872746
|
||||
-0.205069444958
|
||||
-0.204928807725
|
||||
-0.204790789876
|
||||
-0.204656061014
|
||||
-0.204525148931
|
||||
-0.204398447998
|
||||
-0.204276208605
|
||||
-0.204158642074
|
||||
-0.204045907093
|
||||
-0.203937911747
|
||||
-0.203834668385
|
||||
-0.203736100906
|
||||
-0.203642068691
|
||||
-0.203552448996
|
||||
-0.203467075805
|
||||
-0.203385775328
|
||||
-0.203308371652
|
||||
-0.203234654663
|
||||
-0.203164469463
|
||||
-0.203097627331
|
||||
-0.203033951140
|
||||
-0.202973266278
|
||||
-0.202915422722
|
||||
-0.202860280162
|
||||
-0.202807662095
|
||||
-0.202757443031
|
||||
-0.202709501063
|
||||
-0.202663679165
|
||||
-0.202619922158
|
||||
-0.202578026074
|
||||
-0.202538010594
|
||||
-0.202499644959
|
||||
-0.202463028299
|
||||
-0.202427889887
|
||||
-0.202394219309
|
||||
-0.202361935810
|
||||
-0.202330965480
|
||||
-0.202301249699
|
||||
-0.202272739880
|
||||
-0.202245529409
|
||||
-0.202219071164
|
||||
-0.202193743972
|
||||
-0.202169442578
|
||||
-0.202146045267
|
||||
-0.202123539175
|
||||
-0.202101897289
|
||||
-0.202081046243
|
||||
-0.202060956853
|
||||
-0.202041619501
|
||||
-0.202022956673
|
||||
|
||||
202
output/sixth.txt
202
output/sixth.txt
@ -1,101 +1,101 @@
|
||||
Total Energy, E(EOM-CCSD) = 0.247294318522
|
||||
Total Energy, E(EOM-CCSD) = 0.158265296438
|
||||
Total Energy, E(EOM-CCSD) = 0.755642319770E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.211842933897E-03
|
||||
Total Energy, E(EOM-CCSD) = -0.690546984280E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.131447056856
|
||||
Total Energy, E(EOM-CCSD) = -0.187999210072
|
||||
Total Energy, E(EOM-CCSD) = -0.239288626969
|
||||
Total Energy, E(EOM-CCSD) = -0.271781133389
|
||||
Total Energy, E(EOM-CCSD) = -0.274878930161
|
||||
Total Energy, E(EOM-CCSD) = -0.276314650023
|
||||
Total Energy, E(EOM-CCSD) = -0.276426190039
|
||||
Total Energy, E(EOM-CCSD) = -0.275488085807
|
||||
Total Energy, E(EOM-CCSD) = -0.273725213395
|
||||
Total Energy, E(EOM-CCSD) = -0.271321372011
|
||||
Total Energy, E(EOM-CCSD) = -0.268424815010
|
||||
Total Energy, E(EOM-CCSD) = -0.265152626185
|
||||
Total Energy, E(EOM-CCSD) = -0.261595327492
|
||||
Total Energy, E(EOM-CCSD) = -0.257822316669
|
||||
Total Energy, E(EOM-CCSD) = -0.253887938562
|
||||
Total Energy, E(EOM-CCSD) = -0.249837492035
|
||||
Total Energy, E(EOM-CCSD) = -0.245712313317
|
||||
Total Energy, E(EOM-CCSD) = -0.241553478394
|
||||
Total Energy, E(EOM-CCSD) = -0.237403736961
|
||||
Total Energy, E(EOM-CCSD) = -0.233307905804
|
||||
Total Energy, E(EOM-CCSD) = -0.229311970358
|
||||
Total Energy, E(EOM-CCSD) = -0.225461325787
|
||||
Total Energy, E(EOM-CCSD) = -0.221798599418
|
||||
Total Energy, E(EOM-CCSD) = -0.218361455754
|
||||
Total Energy, E(EOM-CCSD) = -0.215180722863
|
||||
Total Energy, E(EOM-CCSD) = -0.212279052165
|
||||
Total Energy, E(EOM-CCSD) = -0.209670245808
|
||||
Total Energy, E(EOM-CCSD) = -0.207359253940
|
||||
Total Energy, E(EOM-CCSD) = -0.205917936977
|
||||
Total Energy, E(EOM-CCSD) = -0.206162350627
|
||||
Total Energy, E(EOM-CCSD) = -0.206327545807
|
||||
Total Energy, E(EOM-CCSD) = -0.206429506526
|
||||
Total Energy, E(EOM-CCSD) = -0.206480777149
|
||||
Total Energy, E(EOM-CCSD) = -0.206491178030
|
||||
Total Energy, E(EOM-CCSD) = -0.206468420526
|
||||
Total Energy, E(EOM-CCSD) = -0.208430915334
|
||||
Total Energy, E(EOM-CCSD) = -0.213569717527
|
||||
Total Energy, E(EOM-CCSD) = -0.218111807269
|
||||
Total Energy, E(EOM-CCSD) = -0.222077729760
|
||||
Total Energy, E(EOM-CCSD) = -0.225490022386
|
||||
Total Energy, E(EOM-CCSD) = -0.227047410650
|
||||
Total Energy, E(EOM-CCSD) = -0.227916620599
|
||||
Total Energy, E(EOM-CCSD) = -0.228522566961
|
||||
Total Energy, E(EOM-CCSD) = -0.228864274871
|
||||
Total Energy, E(EOM-CCSD) = -0.228943575455
|
||||
Total Energy, E(EOM-CCSD) = -0.228765793596
|
||||
Total Energy, E(EOM-CCSD) = -0.228340193685
|
||||
Total Energy, E(EOM-CCSD) = -0.227680146641
|
||||
Total Energy, E(EOM-CCSD) = -0.226803196578
|
||||
Total Energy, E(EOM-CCSD) = -0.225730638927
|
||||
Total Energy, E(EOM-CCSD) = -0.224487077357
|
||||
Total Energy, E(EOM-CCSD) = -0.223099817964
|
||||
Total Energy, E(EOM-CCSD) = -0.221597954147
|
||||
Total Energy, E(EOM-CCSD) = -0.220011656732
|
||||
Total Energy, E(EOM-CCSD) = -0.218371309358
|
||||
Total Energy, E(EOM-CCSD) = -0.216706420798
|
||||
Total Energy, E(EOM-CCSD) = -0.215045184057
|
||||
Total Energy, E(EOM-CCSD) = -0.213413590988
|
||||
Total Energy, E(EOM-CCSD) = -0.211834834543
|
||||
Total Energy, E(EOM-CCSD) = -0.210328922518
|
||||
Total Energy, E(EOM-CCSD) = -0.208912225802
|
||||
Total Energy, E(EOM-CCSD) = -0.207597329625
|
||||
Total Energy, E(EOM-CCSD) = -0.206392974515
|
||||
Total Energy, E(EOM-CCSD) = -0.205304130318
|
||||
Total Energy, E(EOM-CCSD) = -0.204332306843
|
||||
Total Energy, E(EOM-CCSD) = -0.203475906207
|
||||
Total Energy, E(EOM-CCSD) = -0.203033951233
|
||||
Total Energy, E(EOM-CCSD) = -0.202973266291
|
||||
Total Energy, E(EOM-CCSD) = -0.202915422809
|
||||
Total Energy, E(EOM-CCSD) = -0.202860280162
|
||||
Total Energy, E(EOM-CCSD) = -0.202807662119
|
||||
Total Energy, E(EOM-CCSD) = -0.202757443055
|
||||
Total Energy, E(EOM-CCSD) = -0.202709501086
|
||||
Total Energy, E(EOM-CCSD) = -0.202663679199
|
||||
Total Energy, E(EOM-CCSD) = -0.202619922201
|
||||
Total Energy, E(EOM-CCSD) = -0.202578026074
|
||||
Total Energy, E(EOM-CCSD) = -0.202538010594
|
||||
Total Energy, E(EOM-CCSD) = -0.202499644959
|
||||
Total Energy, E(EOM-CCSD) = -0.202463028397
|
||||
Total Energy, E(EOM-CCSD) = -0.202427889920
|
||||
Total Energy, E(EOM-CCSD) = -0.202394219318
|
||||
Total Energy, E(EOM-CCSD) = -0.202361935936
|
||||
Total Energy, E(EOM-CCSD) = -0.202330965480
|
||||
Total Energy, E(EOM-CCSD) = -0.202301249699
|
||||
Total Energy, E(EOM-CCSD) = -0.202272739880
|
||||
Total Energy, E(EOM-CCSD) = -0.202245529429
|
||||
Total Energy, E(EOM-CCSD) = -0.202219071164
|
||||
Total Energy, E(EOM-CCSD) = -0.202193744068
|
||||
Total Energy, E(EOM-CCSD) = -0.202169442692
|
||||
Total Energy, E(EOM-CCSD) = -0.202146045267
|
||||
Total Energy, E(EOM-CCSD) = -0.202123539175
|
||||
Total Energy, E(EOM-CCSD) = -0.202101897329
|
||||
Total Energy, E(EOM-CCSD) = -0.202081046261
|
||||
Total Energy, E(EOM-CCSD) = -0.202060956859
|
||||
Total Energy, E(EOM-CCSD) = -0.202041619501
|
||||
Total Energy, E(EOM-CCSD) = -0.202022956735
|
||||
0.247294318522
|
||||
0.158265296438
|
||||
0.755642319770E-01
|
||||
-0.211842933897E-03
|
||||
-0.690546984280E-01
|
||||
-0.131447056856
|
||||
-0.187999210072
|
||||
-0.239288626969
|
||||
-0.271781133389
|
||||
-0.274878930161
|
||||
-0.276314650023
|
||||
-0.276426190039
|
||||
-0.275488085807
|
||||
-0.273725213395
|
||||
-0.271321372011
|
||||
-0.268424815010
|
||||
-0.265152626185
|
||||
-0.261595327492
|
||||
-0.257822316669
|
||||
-0.253887938562
|
||||
-0.249837492035
|
||||
-0.245712313317
|
||||
-0.241553478394
|
||||
-0.237403736961
|
||||
-0.233307905804
|
||||
-0.229311970358
|
||||
-0.225461325787
|
||||
-0.221798599418
|
||||
-0.218361455754
|
||||
-0.215180722863
|
||||
-0.212279052165
|
||||
-0.209670245808
|
||||
-0.207359253940
|
||||
-0.205917936977
|
||||
-0.206162350627
|
||||
-0.206327545807
|
||||
-0.206429506526
|
||||
-0.206480777149
|
||||
-0.206491178030
|
||||
-0.206468420526
|
||||
-0.208430915334
|
||||
-0.213569717527
|
||||
-0.218111807269
|
||||
-0.222077729760
|
||||
-0.225490022386
|
||||
-0.227047410650
|
||||
-0.227916620599
|
||||
-0.228522566961
|
||||
-0.228864274871
|
||||
-0.228943575455
|
||||
-0.228765793596
|
||||
-0.228340193685
|
||||
-0.227680146641
|
||||
-0.226803196578
|
||||
-0.225730638927
|
||||
-0.224487077357
|
||||
-0.223099817964
|
||||
-0.221597954147
|
||||
-0.220011656732
|
||||
-0.218371309358
|
||||
-0.216706420798
|
||||
-0.215045184057
|
||||
-0.213413590988
|
||||
-0.211834834543
|
||||
-0.210328922518
|
||||
-0.208912225802
|
||||
-0.207597329625
|
||||
-0.206392974515
|
||||
-0.205304130318
|
||||
-0.204332306843
|
||||
-0.203475906207
|
||||
-0.203033951233
|
||||
-0.202973266291
|
||||
-0.202915422809
|
||||
-0.202860280162
|
||||
-0.202807662119
|
||||
-0.202757443055
|
||||
-0.202709501086
|
||||
-0.202663679199
|
||||
-0.202619922201
|
||||
-0.202578026074
|
||||
-0.202538010594
|
||||
-0.202499644959
|
||||
-0.202463028397
|
||||
-0.202427889920
|
||||
-0.202394219318
|
||||
-0.202361935936
|
||||
-0.202330965480
|
||||
-0.202301249699
|
||||
-0.202272739880
|
||||
-0.202245529429
|
||||
-0.202219071164
|
||||
-0.202193744068
|
||||
-0.202169442692
|
||||
-0.202146045267
|
||||
-0.202123539175
|
||||
-0.202101897329
|
||||
-0.202081046261
|
||||
-0.202060956859
|
||||
-0.202041619501
|
||||
-0.202022956735
|
||||
|
||||
202
output/tenth.txt
202
output/tenth.txt
@ -1,101 +1,101 @@
|
||||
Total Energy, E(EOM-CCSD) = 0.424238117320
|
||||
Total Energy, E(EOM-CCSD) = 0.325697904891
|
||||
Total Energy, E(EOM-CCSD) = 0.245571297365
|
||||
Total Energy, E(EOM-CCSD) = 0.202298317842
|
||||
Total Energy, E(EOM-CCSD) = 0.166878269689
|
||||
Total Energy, E(EOM-CCSD) = 0.136263973207
|
||||
Total Energy, E(EOM-CCSD) = 0.108581022997
|
||||
Total Energy, E(EOM-CCSD) = 0.826939967323E-01
|
||||
Total Energy, E(EOM-CCSD) = 0.579474151417E-01
|
||||
Total Energy, E(EOM-CCSD) = 0.339993486222E-01
|
||||
Total Energy, E(EOM-CCSD) = 0.107254309480E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.118379506749E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.335468038097E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.542097131393E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.736423014523E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.917012089778E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.108296419113
|
||||
Total Energy, E(EOM-CCSD) = -0.123389109777
|
||||
Total Energy, E(EOM-CCSD) = -0.136982998706
|
||||
Total Energy, E(EOM-CCSD) = -0.149114377754
|
||||
Total Energy, E(EOM-CCSD) = -0.159842803801
|
||||
Total Energy, E(EOM-CCSD) = -0.169242709998
|
||||
Total Energy, E(EOM-CCSD) = -0.177395967449
|
||||
Total Energy, E(EOM-CCSD) = -0.184385051892
|
||||
Total Energy, E(EOM-CCSD) = -0.190287361501
|
||||
Total Energy, E(EOM-CCSD) = -0.195170842766
|
||||
Total Energy, E(EOM-CCSD) = -0.199091423212
|
||||
Total Energy, E(EOM-CCSD) = -0.201256014021
|
||||
Total Energy, E(EOM-CCSD) = -0.202605135823
|
||||
Total Energy, E(EOM-CCSD) = -0.203662529429
|
||||
Total Energy, E(EOM-CCSD) = -0.204480930983
|
||||
Total Energy, E(EOM-CCSD) = -0.205105486406
|
||||
Total Energy, E(EOM-CCSD) = -0.204691895873
|
||||
Total Energy, E(EOM-CCSD) = -0.203766056197
|
||||
Total Energy, E(EOM-CCSD) = -0.200408149458
|
||||
Total Energy, E(EOM-CCSD) = -0.194325828612
|
||||
Total Energy, E(EOM-CCSD) = -0.188775043516
|
||||
Total Energy, E(EOM-CCSD) = -0.190035877184
|
||||
Total Energy, E(EOM-CCSD) = -0.196389334533
|
||||
Total Energy, E(EOM-CCSD) = -0.198519195541
|
||||
Total Energy, E(EOM-CCSD) = -0.198048521223
|
||||
Total Energy, E(EOM-CCSD) = -0.197704883708
|
||||
Total Energy, E(EOM-CCSD) = -0.197467359712
|
||||
Total Energy, E(EOM-CCSD) = -0.197317114848
|
||||
Total Energy, E(EOM-CCSD) = -0.197237525449
|
||||
Total Energy, E(EOM-CCSD) = -0.197214460849
|
||||
Total Energy, E(EOM-CCSD) = -0.197235551522
|
||||
Total Energy, E(EOM-CCSD) = -0.197290583917
|
||||
Total Energy, E(EOM-CCSD) = -0.197371061775
|
||||
Total Energy, E(EOM-CCSD) = -0.197470030171
|
||||
Total Energy, E(EOM-CCSD) = -0.197581879617
|
||||
Total Energy, E(EOM-CCSD) = -0.197702133396
|
||||
Total Energy, E(EOM-CCSD) = -0.197827265745
|
||||
Total Energy, E(EOM-CCSD) = -0.197954550232
|
||||
Total Energy, E(EOM-CCSD) = -0.198081905585
|
||||
Total Energy, E(EOM-CCSD) = -0.198207778088
|
||||
Total Energy, E(EOM-CCSD) = -0.198331029482
|
||||
Total Energy, E(EOM-CCSD) = -0.198450825853
|
||||
Total Energy, E(EOM-CCSD) = -0.198566653890
|
||||
Total Energy, E(EOM-CCSD) = -0.198678234999
|
||||
Total Energy, E(EOM-CCSD) = -0.198785264442
|
||||
Total Energy, E(EOM-CCSD) = -0.198887715904
|
||||
Total Energy, E(EOM-CCSD) = -0.198985606517
|
||||
Total Energy, E(EOM-CCSD) = -0.199078986837
|
||||
Total Energy, E(EOM-CCSD) = -0.199167995735
|
||||
Total Energy, E(EOM-CCSD) = -0.199252777039
|
||||
Total Energy, E(EOM-CCSD) = -0.199333498487
|
||||
Total Energy, E(EOM-CCSD) = -0.199410343230
|
||||
Total Energy, E(EOM-CCSD) = -0.199483468778
|
||||
Total Energy, E(EOM-CCSD) = -0.199553086523
|
||||
Total Energy, E(EOM-CCSD) = -0.199619369214
|
||||
Total Energy, E(EOM-CCSD) = -0.199682491682
|
||||
Total Energy, E(EOM-CCSD) = -0.199742618248
|
||||
Total Energy, E(EOM-CCSD) = -0.199799923961
|
||||
Total Energy, E(EOM-CCSD) = -0.199854577521
|
||||
Total Energy, E(EOM-CCSD) = -0.199906696845
|
||||
Total Energy, E(EOM-CCSD) = -0.199956434184
|
||||
Total Energy, E(EOM-CCSD) = -0.200003929365
|
||||
Total Energy, E(EOM-CCSD) = -0.199973875850
|
||||
Total Energy, E(EOM-CCSD) = -0.199826154268
|
||||
Total Energy, E(EOM-CCSD) = -0.199715950402
|
||||
Total Energy, E(EOM-CCSD) = -0.199637125780
|
||||
Total Energy, E(EOM-CCSD) = -0.199584069264
|
||||
Total Energy, E(EOM-CCSD) = -0.199552235240
|
||||
Total Energy, E(EOM-CCSD) = -0.199537394605
|
||||
Total Energy, E(EOM-CCSD) = -0.199536193653
|
||||
Total Energy, E(EOM-CCSD) = -0.199545766275
|
||||
Total Energy, E(EOM-CCSD) = -0.199563725330
|
||||
Total Energy, E(EOM-CCSD) = -0.199588119825
|
||||
Total Energy, E(EOM-CCSD) = -0.199617358775
|
||||
Total Energy, E(EOM-CCSD) = -0.199650293948
|
||||
Total Energy, E(EOM-CCSD) = -0.199685389509
|
||||
Total Energy, E(EOM-CCSD) = -0.199722237055
|
||||
Total Energy, E(EOM-CCSD) = -0.199760120026
|
||||
Total Energy, E(EOM-CCSD) = -0.199798442177
|
||||
Total Energy, E(EOM-CCSD) = -0.199836808027
|
||||
Total Energy, E(EOM-CCSD) = -0.199874979089
|
||||
Total Energy, E(EOM-CCSD) = -0.199912684444
|
||||
Total Energy, E(EOM-CCSD) = -0.199949683597
|
||||
Total Energy, E(EOM-CCSD) = -0.199985944896
|
||||
Total Energy, E(EOM-CCSD) = -0.200021322637
|
||||
0.424238117320
|
||||
0.325697904891
|
||||
0.245571297365
|
||||
0.202298317842
|
||||
0.166878269689
|
||||
0.136263973207
|
||||
0.108581022997
|
||||
0.826939967323E-01
|
||||
0.579474151417E-01
|
||||
0.339993486222E-01
|
||||
0.107254309480E-01
|
||||
-0.118379506749E-01
|
||||
-0.335468038097E-01
|
||||
-0.542097131393E-01
|
||||
-0.736423014523E-01
|
||||
-0.917012089778E-01
|
||||
-0.108296419113
|
||||
-0.123389109777
|
||||
-0.136982998706
|
||||
-0.149114377754
|
||||
-0.159842803801
|
||||
-0.169242709998
|
||||
-0.177395967449
|
||||
-0.184385051892
|
||||
-0.190287361501
|
||||
-0.195170842766
|
||||
-0.199091423212
|
||||
-0.201256014021
|
||||
-0.202605135823
|
||||
-0.203662529429
|
||||
-0.204480930983
|
||||
-0.205105486406
|
||||
-0.204691895873
|
||||
-0.203766056197
|
||||
-0.200408149458
|
||||
-0.194325828612
|
||||
-0.188775043516
|
||||
-0.190035877184
|
||||
-0.196389334533
|
||||
-0.198519195541
|
||||
-0.198048521223
|
||||
-0.197704883708
|
||||
-0.197467359712
|
||||
-0.197317114848
|
||||
-0.197237525449
|
||||
-0.197214460849
|
||||
-0.197235551522
|
||||
-0.197290583917
|
||||
-0.197371061775
|
||||
-0.197470030171
|
||||
-0.197581879617
|
||||
-0.197702133396
|
||||
-0.197827265745
|
||||
-0.197954550232
|
||||
-0.198081905585
|
||||
-0.198207778088
|
||||
-0.198331029482
|
||||
-0.198450825853
|
||||
-0.198566653890
|
||||
-0.198678234999
|
||||
-0.198785264442
|
||||
-0.198887715904
|
||||
-0.198985606517
|
||||
-0.199078986837
|
||||
-0.199167995735
|
||||
-0.199252777039
|
||||
-0.199333498487
|
||||
-0.199410343230
|
||||
-0.199483468778
|
||||
-0.199553086523
|
||||
-0.199619369214
|
||||
-0.199682491682
|
||||
-0.199742618248
|
||||
-0.199799923961
|
||||
-0.199854577521
|
||||
-0.199906696845
|
||||
-0.199956434184
|
||||
-0.200003929365
|
||||
-0.199973875850
|
||||
-0.199826154268
|
||||
-0.199715950402
|
||||
-0.199637125780
|
||||
-0.199584069264
|
||||
-0.199552235240
|
||||
-0.199537394605
|
||||
-0.199536193653
|
||||
-0.199545766275
|
||||
-0.199563725330
|
||||
-0.199588119825
|
||||
-0.199617358775
|
||||
-0.199650293948
|
||||
-0.199685389509
|
||||
-0.199722237055
|
||||
-0.199760120026
|
||||
-0.199798442177
|
||||
-0.199836808027
|
||||
-0.199874979089
|
||||
-0.199912684444
|
||||
-0.199949683597
|
||||
-0.199985944896
|
||||
-0.200021322637
|
||||
|
||||
202
output/third.txt
202
output/third.txt
@ -1,101 +1,101 @@
|
||||
Total Energy, E(EOM-CCSD) = -0.948517523420E-01
|
||||
Total Energy, E(EOM-CCSD) = -0.145685020451
|
||||
Total Energy, E(EOM-CCSD) = -0.183386203401
|
||||
Total Energy, E(EOM-CCSD) = -0.211451886977
|
||||
Total Energy, E(EOM-CCSD) = -0.235745733542
|
||||
Total Energy, E(EOM-CCSD) = -0.266362891733
|
||||
Total Energy, E(EOM-CCSD) = -0.293961040497
|
||||
Total Energy, E(EOM-CCSD) = -0.318659548476
|
||||
Total Energy, E(EOM-CCSD) = -0.340507808266
|
||||
Total Energy, E(EOM-CCSD) = -0.359694782133
|
||||
Total Energy, E(EOM-CCSD) = -0.376526383732
|
||||
Total Energy, E(EOM-CCSD) = -0.400570293314
|
||||
Total Energy, E(EOM-CCSD) = -0.431297083839
|
||||
Total Energy, E(EOM-CCSD) = -0.458193052469
|
||||
Total Energy, E(EOM-CCSD) = -0.480544659199
|
||||
Total Energy, E(EOM-CCSD) = -0.496640112896
|
||||
Total Energy, E(EOM-CCSD) = -0.504804178561
|
||||
Total Energy, E(EOM-CCSD) = -0.506565800277
|
||||
Total Energy, E(EOM-CCSD) = -0.505043570548
|
||||
Total Energy, E(EOM-CCSD) = -0.502103052418
|
||||
Total Energy, E(EOM-CCSD) = -0.498583386198
|
||||
Total Energy, E(EOM-CCSD) = -0.494886943655
|
||||
Total Energy, E(EOM-CCSD) = -0.491235436679
|
||||
Total Energy, E(EOM-CCSD) = -0.487762227366
|
||||
Total Energy, E(EOM-CCSD) = -0.484545780627
|
||||
Total Energy, E(EOM-CCSD) = -0.481623831259
|
||||
Total Energy, E(EOM-CCSD) = -0.479090537621
|
||||
Total Energy, E(EOM-CCSD) = -0.479915774575
|
||||
Total Energy, E(EOM-CCSD) = -0.480408243923
|
||||
Total Energy, E(EOM-CCSD) = -0.480592369874
|
||||
Total Energy, E(EOM-CCSD) = -0.480490551471
|
||||
Total Energy, E(EOM-CCSD) = -0.480125940921
|
||||
Total Energy, E(EOM-CCSD) = -0.479525105066
|
||||
Total Energy, E(EOM-CCSD) = -0.478720037980
|
||||
Total Energy, E(EOM-CCSD) = -0.477749206481
|
||||
Total Energy, E(EOM-CCSD) = -0.476657308096
|
||||
Total Energy, E(EOM-CCSD) = -0.475493636890
|
||||
Total Energy, E(EOM-CCSD) = -0.474309362299
|
||||
Total Energy, E(EOM-CCSD) = -0.473154167359
|
||||
Total Energy, E(EOM-CCSD) = -0.472072851602
|
||||
Total Energy, E(EOM-CCSD) = -0.471102707258
|
||||
Total Energy, E(EOM-CCSD) = -0.470271738659
|
||||
Total Energy, E(EOM-CCSD) = -0.469598194772
|
||||
Total Energy, E(EOM-CCSD) = -0.469090983817
|
||||
Total Energy, E(EOM-CCSD) = -0.468750927927
|
||||
Total Energy, E(EOM-CCSD) = -0.468572694507
|
||||
Total Energy, E(EOM-CCSD) = -0.468545939837
|
||||
Total Energy, E(EOM-CCSD) = -0.468657469891
|
||||
Total Energy, E(EOM-CCSD) = -0.468892388426
|
||||
Total Energy, E(EOM-CCSD) = -0.469235205410
|
||||
Total Energy, E(EOM-CCSD) = -0.469670614045
|
||||
Total Energy, E(EOM-CCSD) = -0.470183998761
|
||||
Total Energy, E(EOM-CCSD) = -0.470761746158
|
||||
Total Energy, E(EOM-CCSD) = -0.471391360262
|
||||
Total Energy, E(EOM-CCSD) = -0.472061506203
|
||||
Total Energy, E(EOM-CCSD) = -0.472761973767
|
||||
Total Energy, E(EOM-CCSD) = -0.473631607073
|
||||
Total Energy, E(EOM-CCSD) = -0.474505013823
|
||||
Total Energy, E(EOM-CCSD) = -0.475351640786
|
||||
Total Energy, E(EOM-CCSD) = -0.476169599494
|
||||
Total Energy, E(EOM-CCSD) = -0.476957216037
|
||||
Total Energy, E(EOM-CCSD) = -0.477713331937
|
||||
Total Energy, E(EOM-CCSD) = -0.478437006857
|
||||
Total Energy, E(EOM-CCSD) = -0.479127509955
|
||||
Total Energy, E(EOM-CCSD) = -0.479784364125
|
||||
Total Energy, E(EOM-CCSD) = -0.480407264256
|
||||
Total Energy, E(EOM-CCSD) = -0.480996109621
|
||||
Total Energy, E(EOM-CCSD) = -0.481550990053
|
||||
Total Energy, E(EOM-CCSD) = -0.482072151446
|
||||
Total Energy, E(EOM-CCSD) = -0.482560074650
|
||||
Total Energy, E(EOM-CCSD) = -0.483015372467
|
||||
Total Energy, E(EOM-CCSD) = -0.483438833222
|
||||
Total Energy, E(EOM-CCSD) = -0.483831386897
|
||||
Total Energy, E(EOM-CCSD) = -0.484194111778
|
||||
Total Energy, E(EOM-CCSD) = -0.484528201236
|
||||
Total Energy, E(EOM-CCSD) = -0.484834910246
|
||||
Total Energy, E(EOM-CCSD) = -0.485115598488
|
||||
Total Energy, E(EOM-CCSD) = -0.485371682574
|
||||
Total Energy, E(EOM-CCSD) = -0.485604576008
|
||||
Total Energy, E(EOM-CCSD) = -0.485815789442
|
||||
Total Energy, E(EOM-CCSD) = -0.486006694135
|
||||
Total Energy, E(EOM-CCSD) = -0.486178850685
|
||||
Total Energy, E(EOM-CCSD) = -0.486333544316
|
||||
Total Energy, E(EOM-CCSD) = -0.486472329450
|
||||
Total Energy, E(EOM-CCSD) = -0.486596352132
|
||||
Total Energy, E(EOM-CCSD) = -0.486706941213
|
||||
Total Energy, E(EOM-CCSD) = -0.486805297495
|
||||
Total Energy, E(EOM-CCSD) = -0.486892545215
|
||||
Total Energy, E(EOM-CCSD) = -0.486969756513
|
||||
Total Energy, E(EOM-CCSD) = -0.487037935468
|
||||
Total Energy, E(EOM-CCSD) = -0.487098146864
|
||||
Total Energy, E(EOM-CCSD) = -0.487150760917
|
||||
Total Energy, E(EOM-CCSD) = -0.487196972459
|
||||
Total Energy, E(EOM-CCSD) = -0.487237442257
|
||||
Total Energy, E(EOM-CCSD) = -0.487272743752
|
||||
Total Energy, E(EOM-CCSD) = -0.487303496446
|
||||
Total Energy, E(EOM-CCSD) = -0.487330241878
|
||||
Total Energy, E(EOM-CCSD) = -0.487353428288
|
||||
Total Energy, E(EOM-CCSD) = -0.487373491346
|
||||
Total Energy, E(EOM-CCSD) = -0.487390838875
|
||||
Total Energy, E(EOM-CCSD) = -0.487405769968
|
||||
-0.948517523420E-01
|
||||
-0.145685020451
|
||||
-0.183386203401
|
||||
-0.211451886977
|
||||
-0.235745733542
|
||||
-0.266362891733
|
||||
-0.293961040497
|
||||
-0.318659548476
|
||||
-0.340507808266
|
||||
-0.359694782133
|
||||
-0.376526383732
|
||||
-0.400570293314
|
||||
-0.431297083839
|
||||
-0.458193052469
|
||||
-0.480544659199
|
||||
-0.496640112896
|
||||
-0.504804178561
|
||||
-0.506565800277
|
||||
-0.505043570548
|
||||
-0.502103052418
|
||||
-0.498583386198
|
||||
-0.494886943655
|
||||
-0.491235436679
|
||||
-0.487762227366
|
||||
-0.484545780627
|
||||
-0.481623831259
|
||||
-0.479090537621
|
||||
-0.479915774575
|
||||
-0.480408243923
|
||||
-0.480592369874
|
||||
-0.480490551471
|
||||
-0.480125940921
|
||||
-0.479525105066
|
||||
-0.478720037980
|
||||
-0.477749206481
|
||||
-0.476657308096
|
||||
-0.475493636890
|
||||
-0.474309362299
|
||||
-0.473154167359
|
||||
-0.472072851602
|
||||
-0.471102707258
|
||||
-0.470271738659
|
||||
-0.469598194772
|
||||
-0.469090983817
|
||||
-0.468750927927
|
||||
-0.468572694507
|
||||
-0.468545939837
|
||||
-0.468657469891
|
||||
-0.468892388426
|
||||
-0.469235205410
|
||||
-0.469670614045
|
||||
-0.470183998761
|
||||
-0.470761746158
|
||||
-0.471391360262
|
||||
-0.472061506203
|
||||
-0.472761973767
|
||||
-0.473631607073
|
||||
-0.474505013823
|
||||
-0.475351640786
|
||||
-0.476169599494
|
||||
-0.476957216037
|
||||
-0.477713331937
|
||||
-0.478437006857
|
||||
-0.479127509955
|
||||
-0.479784364125
|
||||
-0.480407264256
|
||||
-0.480996109621
|
||||
-0.481550990053
|
||||
-0.482072151446
|
||||
-0.482560074650
|
||||
-0.483015372467
|
||||
-0.483438833222
|
||||
-0.483831386897
|
||||
-0.484194111778
|
||||
-0.484528201236
|
||||
-0.484834910246
|
||||
-0.485115598488
|
||||
-0.485371682574
|
||||
-0.485604576008
|
||||
-0.485815789442
|
||||
-0.486006694135
|
||||
-0.486178850685
|
||||
-0.486333544316
|
||||
-0.486472329450
|
||||
-0.486596352132
|
||||
-0.486706941213
|
||||
-0.486805297495
|
||||
-0.486892545215
|
||||
-0.486969756513
|
||||
-0.487037935468
|
||||
-0.487098146864
|
||||
-0.487150760917
|
||||
-0.487196972459
|
||||
-0.487237442257
|
||||
-0.487272743752
|
||||
-0.487303496446
|
||||
-0.487330241878
|
||||
-0.487353428288
|
||||
-0.487373491346
|
||||
-0.487390838875
|
||||
-0.487405769968
|
||||
|
||||
Loading…
Reference in New Issue
Block a user