added data for N2
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Data/N2/${atom}2_${basis}_PBE_on_top_den.eps
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Data/N2/${atom}2_${basis}_PBE_on_top_den.eps
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Data/N2/N2_dz_LDA.eps
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Data/N2/N2_dz_LDA.eps
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( 2.5)Tj
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( 3)Tj
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( 4)Tj
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( 5.5)Tj
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/f-0-0 1 Tf
|
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(FCI)Tj
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0.75 w
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BT
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/f-0-0 1 Tf
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(2*N FCI)Tj
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ET
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0 0.619608 0.45098 rg
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BT
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(2*\(FCI N + PBE\))Tj
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|
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||||
0.25 w
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showpage
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||||
%%Trailer
|
||||
end restore
|
||||
%%EOF
|
||||
912
Data/N2/N2_dz_PBE.eps
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912
Data/N2/N2_dz_PBE.eps
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|
||||
/f-0-0 1 Tf
|
||||
( 5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 197.898 m 345.148 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 10.75 m 345.148 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 337.492188 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 5.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 10.75 301.297 187.148 re S Q
|
||||
BT
|
||||
8 0 0 8 293.179688 193.898438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI)Tj
|
||||
ET
|
||||
0.580392 0 0.827451 rg
|
||||
0.75 w
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 19.102 m 334.949 19.102 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
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|
||||
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|
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||||
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|
||||
129 l 116.148 126.648 l 119.199 124.602 l 122.199 122.801 l 125.199 121.301
|
||||
l 128.199 120 l 131.25 118.949 l 134.25 118.051 l 137.25 117.352 l 140.25
|
||||
116.801 l 143.301 116.301 l 146.301 115.949 l 152.301 115.449 l 155.352
|
||||
115.25 l 158.352 115.148 l 161.352 115 l 164.352 114.898 l 167.398 114.801
|
||||
l 176.398 114.648 l 179.449 114.602 l 182.449 114.551 l 185.449 114.551
|
||||
l 188.449 114.5 l 191.5 114.449 l 194.5 114.449 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 275.5625 184.597656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(2*N FCI)Tj
|
||||
ET
|
||||
0 0.619608 0.45098 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 28.398 m 334.949 28.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.898 114.199 m 332.602 114.199 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 242.949219 175.300781 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI+PBE on top)Tj
|
||||
ET
|
||||
0.337255 0.705882 0.913725 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 37.699 m 334.949 37.699 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.898 43.648 m 61.949 88.352 l 64.949 119.398 l 67.949 140.5 l 70.949
|
||||
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|
||||
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|
||||
150.148 l 104.102 146.75 l 107.102 143.551 l 110.148 140.5 l 113.148 137.75
|
||||
l 116.148 135.199 l 119.199 132.949 l 122.199 130.949 l 125.199 129.25
|
||||
l 128.199 127.75 l 131.25 126.551 l 134.25 125.5 l 137.25 124.699 l 140.25
|
||||
124.051 l 143.301 123.5 l 146.301 123.051 l 149.301 122.699 l 152.301 122.449
|
||||
l 155.352 122.25 l 158.352 122.051 l 161.352 121.898 l 164.352 121.801
|
||||
l 167.398 121.699 l 170.398 121.602 l 176.398 121.5 l 179.449 121.449 l
|
||||
182.449 121.398 l 185.449 121.398 l 188.449 121.352 l 191.5 121.301 l 194.5
|
||||
121.301 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 214.003906 166 Tm
|
||||
/f-0-0 1 Tf
|
||||
(2*\(FCI N + PBE on top\))Tj
|
||||
ET
|
||||
0.901961 0.623529 0 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 47 m 334.949 47 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.898 120.801 m 332.602 120.801 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 257.273438 156.699219 Tm
|
||||
/f-0-0 1 Tf
|
||||
(Exact spline)Tj
|
||||
ET
|
||||
0.941176 0.894118 0.258824 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 56.301 m 334.949 56.301 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
64.75 144 m 67.449 161.699 l 70.148 175.301 l 72.852 182.949 l 75.551 186.852
|
||||
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|
||||
l 91.801 180.602 l 94.5 177.5 l 97.199 174.352 l 99.898 171.199 l 102.602
|
||||
168.148 l 105.352 165.352 l 108.051 162.75 l 110.75 160.301 l 113.449 158.102
|
||||
l 116.148 156.051 l 118.852 154.199 l 121.551 152.551 l 124.25 151.051
|
||||
l 126.949 149.75 l 129.699 148.602 l 132.398 147.602 l 135.102 146.75 l
|
||||
137.801 145.949 l 140.5 145.301 l 143.199 144.699 l 145.898 144.148 l 148.602
|
||||
143.699 l 151.301 143.301 l 154.051 142.949 l 156.75 142.648 l 162.148
|
||||
142.148 l 164.852 141.949 l 167.551 141.801 l 170.25 141.648 l 172.949 141.5
|
||||
l 175.648 141.398 l 178.398 141.301 l 181.102 141.199 l 183.801 141.102
|
||||
l 186.5 141 l 189.199 140.949 l 191.898 140.852 l 194.602 140.801 l 200
|
||||
140.699 l 202.75 140.648 l 205.449 140.602 l 208.148 140.602 l 210.852
|
||||
140.551 l 216.25 140.551 l 218.949 140.5 l 232.5 140.5 l 235.199 140.449
|
||||
l 286.602 140.449 l 289.301 140.398 l 332.602 140.398 l S Q
|
||||
0 g
|
||||
0.25 w
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 10.75 301.297 187.148 re S Q
|
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Q Q
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43.852 197.898 m 47.551 197.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 197.898 m 341.449 197.898 l S Q
|
||||
BT
|
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8 0 0 8 12.9375 15.097656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109.6)Tj
|
||||
ET
|
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q 1 0 0 -1 0 216 cm
|
||||
43.852 171.148 m 47.551 171.148 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 171.148 m 341.449 171.148 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 41.847656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109.4)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 144.449 m 47.551 144.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 144.449 m 341.449 144.449 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 68.550781 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109.2)Tj
|
||||
ET
|
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q 1 0 0 -1 0 216 cm
|
||||
43.852 117.699 m 47.551 117.699 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 117.699 m 341.449 117.699 l S Q
|
||||
BT
|
||||
8 0 0 8 20.570312 95.300781 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 90.949 m 47.551 90.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 90.949 m 341.449 90.949 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 122.050781 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-108.8)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 64.199 m 47.551 64.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 64.199 m 341.449 64.199 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 148.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-108.6)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 37.5 m 47.551 37.5 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 37.5 m 341.449 37.5 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 175.5 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-108.4)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 10.75 m 47.551 10.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 10.75 m 341.449 10.75 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 202.25 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-108.2)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 197.898 m 43.852 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 10.75 m 43.852 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 36.191406 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 0.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
74 197.898 m 74 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
74 10.75 m 74 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 70.160156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 1)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
104.102 197.898 m 104.102 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
104.102 10.75 m 104.102 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 96.441406 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 1.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
134.25 197.898 m 134.25 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
134.25 10.75 m 134.25 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 130.410156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 2)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
164.352 197.898 m 164.352 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
164.352 10.75 m 164.352 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 156.691406 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 2.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
194.5 197.898 m 194.5 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
194.5 10.75 m 194.5 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 190.660156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 3)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
224.648 197.898 m 224.648 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
224.648 10.75 m 224.648 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 216.992188 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 3.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
254.75 197.898 m 254.75 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
254.75 10.75 m 254.75 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 250.910156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 4)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
284.898 197.898 m 284.898 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
284.898 10.75 m 284.898 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 277.242188 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 4.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
315 197.898 m 315 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
315 10.75 m 315 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 311.160156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 197.898 m 345.148 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 10.75 m 345.148 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 337.492188 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 5.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 10.75 301.297 187.148 re S Q
|
||||
BT
|
||||
8 0 0 8 293.179688 193.898438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI)Tj
|
||||
ET
|
||||
0.580392 0 0.827451 rg
|
||||
0.75 w
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 19.102 m 334.949 19.102 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.898 29.398 m 61.949 74.648 l 64.949 106.25 l 67.949 127.801 l 70.949
|
||||
141.898 l 74 150.602 l 77 155.352 l 80 157.25 l 83 157.199 l 86.051 155.75
|
||||
l 89.051 153.398 l 92.051 150.5 l 95.051 147.301 l 98.102 143.949 l 101.102
|
||||
140.648 l 104.102 137.449 l 107.102 134.398 l 110.148 131.551 l 113.148
|
||||
129 l 116.148 126.648 l 119.199 124.602 l 122.199 122.801 l 125.199 121.301
|
||||
l 128.199 120 l 131.25 118.949 l 134.25 118.051 l 137.25 117.352 l 140.25
|
||||
116.801 l 143.301 116.301 l 146.301 115.949 l 152.301 115.449 l 155.352
|
||||
115.25 l 158.352 115.148 l 161.352 115 l 164.352 114.898 l 167.398 114.801
|
||||
l 176.398 114.648 l 179.449 114.602 l 182.449 114.551 l 185.449 114.551
|
||||
l 188.449 114.5 l 191.5 114.449 l 194.5 114.449 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 275.5625 184.597656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(2*N FCI)Tj
|
||||
ET
|
||||
0 0.619608 0.45098 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 28.398 m 334.949 28.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.898 114.199 m 332.602 114.199 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 205.835938 175.300781 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI+PBE on top / density)Tj
|
||||
ET
|
||||
0.337255 0.705882 0.913725 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 37.699 m 334.949 37.699 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.898 42.648 m 61.949 87.398 l 64.949 118.551 l 67.949 139.648 l 70.949
|
||||
153.398 l 74 161.699 l 77 166.148 l 80 167.75 l 83 167.398 l 86.051 165.699
|
||||
l 89.051 163.148 l 92.051 160 l 95.051 156.602 l 98.102 153.102 l 101.102
|
||||
149.602 l 104.102 146.199 l 107.102 142.949 l 110.148 139.949 l 113.148
|
||||
137.148 l 116.148 134.648 l 119.199 132.398 l 122.199 130.398 l 125.199
|
||||
128.699 l 128.199 127.25 l 131.25 126 l 134.25 125 l 137.25 124.199 l 140.25
|
||||
123.5 l 143.301 123 l 146.301 122.551 l 152.301 121.949 l 155.352 121.75
|
||||
l 158.352 121.602 l 161.352 121.398 l 164.352 121.301 l 167.398 121.199
|
||||
l 170.398 121.148 l 173.398 121.051 l 176.398 121 l 179.449 120.949 l 182.449
|
||||
120.898 l 185.449 120.898 l 188.449 120.852 l 191.5 120.801 l 194.5 120.801
|
||||
l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 176.890625 166 Tm
|
||||
/f-0-0 1 Tf
|
||||
(2*\(FCI N + PBE on top / density\))Tj
|
||||
ET
|
||||
0.901961 0.623529 0 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 47 m 334.949 47 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.898 120.551 m 332.602 120.551 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 257.273438 156.699219 Tm
|
||||
/f-0-0 1 Tf
|
||||
(Exact spline)Tj
|
||||
ET
|
||||
0.941176 0.894118 0.258824 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 56.301 m 334.949 56.301 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
64.75 144 m 67.449 161.699 l 70.148 175.301 l 72.852 182.949 l 75.551 186.852
|
||||
l 78.25 188.75 l 81 189 l 83.699 187.852 l 86.398 185.898 l 89.102 183.398
|
||||
l 91.801 180.602 l 94.5 177.5 l 97.199 174.352 l 99.898 171.199 l 102.602
|
||||
168.148 l 105.352 165.352 l 108.051 162.75 l 110.75 160.301 l 113.449 158.102
|
||||
l 116.148 156.051 l 118.852 154.199 l 121.551 152.551 l 124.25 151.051
|
||||
l 126.949 149.75 l 129.699 148.602 l 132.398 147.602 l 135.102 146.75 l
|
||||
137.801 145.949 l 140.5 145.301 l 143.199 144.699 l 145.898 144.148 l 148.602
|
||||
143.699 l 151.301 143.301 l 154.051 142.949 l 156.75 142.648 l 162.148
|
||||
142.148 l 164.852 141.949 l 167.551 141.801 l 170.25 141.648 l 172.949 141.5
|
||||
l 175.648 141.398 l 178.398 141.301 l 181.102 141.199 l 183.801 141.102
|
||||
l 186.5 141 l 189.199 140.949 l 191.898 140.852 l 194.602 140.801 l 200
|
||||
140.699 l 202.75 140.648 l 205.449 140.602 l 208.148 140.602 l 210.852
|
||||
140.551 l 216.25 140.551 l 218.949 140.5 l 232.5 140.5 l 235.199 140.449
|
||||
l 286.602 140.449 l 289.301 140.398 l 332.602 140.398 l S Q
|
||||
0 g
|
||||
0.25 w
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 10.75 301.297 187.148 re S Q
|
||||
Q Q
|
||||
showpage
|
||||
%%Trailer
|
||||
end restore
|
||||
%%EOF
|
||||
965
Data/N2/N2_dz_PBE_on_top_den.eps
Normal file
965
Data/N2/N2_dz_PBE_on_top_den.eps
Normal file
@ -0,0 +1,965 @@
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||||
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%%EndComments
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%%BeginProlog
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||||
save
|
||||
50 dict begin
|
||||
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{
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
q 1 0 0 -1 0 216 cm
|
||||
224.648 10.75 m 224.648 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 216.992188 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 3.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
254.75 197.898 m 254.75 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
254.75 10.75 m 254.75 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 250.910156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 4)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
284.898 197.898 m 284.898 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
284.898 10.75 m 284.898 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 277.242188 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 4.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
315 197.898 m 315 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
315 10.75 m 315 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 311.160156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 197.898 m 345.148 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 10.75 m 345.148 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 337.492188 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 5.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 10.75 301.297 187.148 re S Q
|
||||
BT
|
||||
8 0 0 8 293.179688 193.898438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI)Tj
|
||||
ET
|
||||
0.580392 0 0.827451 rg
|
||||
0.75 w
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 19.102 m 334.949 19.102 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.898 29.398 m 61.949 74.648 l 64.949 106.25 l 67.949 127.801 l 70.949
|
||||
141.898 l 74 150.602 l 77 155.352 l 80 157.25 l 83 157.199 l 86.051 155.75
|
||||
l 89.051 153.398 l 92.051 150.5 l 95.051 147.301 l 98.102 143.949 l 101.102
|
||||
140.648 l 104.102 137.449 l 107.102 134.398 l 110.148 131.551 l 113.148
|
||||
129 l 116.148 126.648 l 119.199 124.602 l 122.199 122.801 l 125.199 121.301
|
||||
l 128.199 120 l 131.25 118.949 l 134.25 118.051 l 137.25 117.352 l 140.25
|
||||
116.801 l 143.301 116.301 l 146.301 115.949 l 152.301 115.449 l 155.352
|
||||
115.25 l 158.352 115.148 l 161.352 115 l 164.352 114.898 l 167.398 114.801
|
||||
l 176.398 114.648 l 179.449 114.602 l 182.449 114.551 l 185.449 114.551
|
||||
l 188.449 114.5 l 191.5 114.449 l 194.5 114.449 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 275.5625 184.597656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(2*N FCI)Tj
|
||||
ET
|
||||
0 0.619608 0.45098 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 28.398 m 334.949 28.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.898 114.199 m 332.602 114.199 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 205.835938 175.300781 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI+PBE on top / density)Tj
|
||||
ET
|
||||
0.337255 0.705882 0.913725 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 37.699 m 334.949 37.699 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.898 42.648 m 61.949 87.398 l 64.949 118.551 l 67.949 139.648 l 70.949
|
||||
153.398 l 74 161.699 l 77 166.148 l 80 167.75 l 83 167.398 l 86.051 165.699
|
||||
l 89.051 163.148 l 92.051 160 l 95.051 156.602 l 98.102 153.102 l 101.102
|
||||
149.602 l 104.102 146.199 l 107.102 142.949 l 110.148 139.949 l 113.148
|
||||
137.148 l 116.148 134.648 l 119.199 132.398 l 122.199 130.398 l 125.199
|
||||
128.699 l 128.199 127.25 l 131.25 126 l 134.25 125 l 137.25 124.199 l 140.25
|
||||
123.5 l 143.301 123 l 146.301 122.551 l 152.301 121.949 l 155.352 121.75
|
||||
l 158.352 121.602 l 161.352 121.398 l 164.352 121.301 l 167.398 121.199
|
||||
l 170.398 121.148 l 173.398 121.051 l 176.398 121 l 179.449 120.949 l 182.449
|
||||
120.898 l 185.449 120.898 l 188.449 120.852 l 191.5 120.801 l 194.5 120.801
|
||||
l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 176.890625 166 Tm
|
||||
/f-0-0 1 Tf
|
||||
(2*\(FCI N + PBE on top / density\))Tj
|
||||
ET
|
||||
0.901961 0.623529 0 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 47 m 334.949 47 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.898 120.551 m 332.602 120.551 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 257.273438 156.699219 Tm
|
||||
/f-0-0 1 Tf
|
||||
(Exact spline)Tj
|
||||
ET
|
||||
0.941176 0.894118 0.258824 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 56.301 m 334.949 56.301 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
64.75 144 m 67.449 161.699 l 70.148 175.301 l 72.852 182.949 l 75.551 186.852
|
||||
l 78.25 188.75 l 81 189 l 83.699 187.852 l 86.398 185.898 l 89.102 183.398
|
||||
l 91.801 180.602 l 94.5 177.5 l 97.199 174.352 l 99.898 171.199 l 102.602
|
||||
168.148 l 105.352 165.352 l 108.051 162.75 l 110.75 160.301 l 113.449 158.102
|
||||
l 116.148 156.051 l 118.852 154.199 l 121.551 152.551 l 124.25 151.051
|
||||
l 126.949 149.75 l 129.699 148.602 l 132.398 147.602 l 135.102 146.75 l
|
||||
137.801 145.949 l 140.5 145.301 l 143.199 144.699 l 145.898 144.148 l 148.602
|
||||
143.699 l 151.301 143.301 l 154.051 142.949 l 156.75 142.648 l 162.148
|
||||
142.148 l 164.852 141.949 l 167.551 141.801 l 170.25 141.648 l 172.949 141.5
|
||||
l 175.648 141.398 l 178.398 141.301 l 181.102 141.199 l 183.801 141.102
|
||||
l 186.5 141 l 189.199 140.949 l 191.898 140.852 l 194.602 140.801 l 200
|
||||
140.699 l 202.75 140.648 l 205.449 140.602 l 208.148 140.602 l 210.852
|
||||
140.551 l 216.25 140.551 l 218.949 140.5 l 232.5 140.5 l 235.199 140.449
|
||||
l 286.602 140.449 l 289.301 140.398 l 332.602 140.398 l S Q
|
||||
0 g
|
||||
0.25 w
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 10.75 301.297 187.148 re S Q
|
||||
Q Q
|
||||
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0.25 w
|
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|
||||
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|
||||
[] 0.0 d
|
||||
3.8 M q 1 0 0 -1 0 216 cm
|
||||
38.75 197.898 m 42.449 197.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 197.898 m 341.449 197.898 l S Q
|
||||
BT
|
||||
8 0 0 8 18.015625 15.097656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-0.4)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 179.199 m 42.449 179.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 179.199 m 341.449 179.199 l S Q
|
||||
BT
|
||||
8 0 0 8 12.925781 33.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-0.35)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 160.449 m 42.449 160.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 160.449 m 341.449 160.449 l S Q
|
||||
BT
|
||||
8 0 0 8 18.015625 52.550781 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-0.3)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 141.75 m 42.449 141.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 141.75 m 341.449 141.75 l S Q
|
||||
BT
|
||||
8 0 0 8 12.925781 71.25 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-0.25)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 123.051 m 42.449 123.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 123.051 m 341.449 123.051 l S Q
|
||||
BT
|
||||
8 0 0 8 18.015625 89.949219 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-0.2)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 104.352 m 42.449 104.352 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 104.352 m 341.449 104.352 l S Q
|
||||
BT
|
||||
8 0 0 8 12.925781 108.648438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-0.15)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 85.602 m 42.449 85.602 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 85.602 m 341.449 85.602 l S Q
|
||||
BT
|
||||
8 0 0 8 18.015625 127.398438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-0.1)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 66.898 m 42.449 66.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 66.898 m 341.449 66.898 l S Q
|
||||
BT
|
||||
8 0 0 8 12.925781 146.097656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-0.05)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 48.199 m 42.449 48.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 48.199 m 341.449 48.199 l S Q
|
||||
BT
|
||||
8 0 0 8 25.992188 164.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 0)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 29.449 m 42.449 29.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 29.449 m 341.449 29.449 l S Q
|
||||
BT
|
||||
8 0 0 8 13.269531 183.550781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 0.05)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 10.75 m 42.449 10.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 10.75 m 341.449 10.75 l S Q
|
||||
BT
|
||||
8 0 0 8 18.359375 202.25 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 0.1)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 197.898 m 38.75 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 10.75 m 38.75 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 31.09375 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 0.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
69.398 197.898 m 69.398 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
69.398 10.75 m 69.398 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 65.558594 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 1)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
100.051 197.898 m 100.051 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
100.051 10.75 m 100.051 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 92.390625 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 1.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
130.648 197.898 m 130.648 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
130.648 10.75 m 130.648 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 126.808594 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 2)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
161.301 197.898 m 161.301 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
161.301 10.75 m 161.301 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 153.640625 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 2.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
191.949 197.898 m 191.949 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
191.949 10.75 m 191.949 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 188.109375 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 3)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
222.602 197.898 m 222.602 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
222.602 10.75 m 222.602 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 214.941406 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 3.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
253.25 197.898 m 253.25 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
253.25 10.75 m 253.25 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 249.410156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 4)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
283.852 197.898 m 283.852 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
283.852 10.75 m 283.852 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 276.191406 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 4.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
314.5 197.898 m 314.5 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
314.5 10.75 m 314.5 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 310.660156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 197.898 m 345.148 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 10.75 m 345.148 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 337.492188 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 5.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 10.75 306.398 187.148 re S Q
|
||||
BT
|
||||
8 0 0 8 293.179688 193.898438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI)Tj
|
||||
ET
|
||||
0.580392 0 0.827451 rg
|
||||
0.75 w
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 19.102 m 334.949 19.102 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
59.648 10.75 m 60.199 25.898 l 63.25 86.199 l 66.352 125.75 l 69.398 150.102
|
||||
l 72.449 163.398 l 75.5 168.75 l 78.602 168.551 l 81.648 164.551 l 84.699
|
||||
158 l 87.75 149.852 l 90.852 140.852 l 93.898 131.5 l 96.949 122.199 l
|
||||
100.051 113.199 l 103.102 104.699 l 106.148 96.75 l 109.199 89.551 l 112.301
|
||||
83.051 l 115.352 77.301 l 118.398 72.301 l 121.5 68.051 l 124.551 64.398
|
||||
l 127.602 61.398 l 130.648 58.949 l 133.75 56.949 l 136.801 55.398 l 139.852
|
||||
54.102 l 142.949 53.148 l 146 52.301 l 149.051 51.699 l 152.102 51.148
|
||||
l 155.199 50.801 l 158.25 50.398 l 164.352 49.898 l 167.449 49.699 l 170.5
|
||||
49.551 l 173.551 49.398 l 176.648 49.301 l 179.699 49.199 l 182.75 49.102
|
||||
l 185.801 49.051 l 188.898 48.949 l 191.949 48.898 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 205.835938 184.597656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI+PBE on top / density)Tj
|
||||
ET
|
||||
0 0.619608 0.45098 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 28.398 m 334.949 28.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
59.102 10.75 m 60.199 42.648 l 63.25 101.75 l 66.352 140.199 l 69.398 163.5
|
||||
l 72.449 175.852 l 75.5 180.398 l 78.602 179.449 l 81.648 174.699 l 84.699
|
||||
167.5 l 87.75 158.75 l 90.852 149.199 l 93.898 139.352 l 96.949 129.5 l
|
||||
100.051 120 l 103.102 110.949 l 106.148 102.551 l 109.199 94.75 l 112.301
|
||||
87.699 l 115.352 81.398 l 118.398 75.852 l 121.5 71.102 l 124.551 66.949
|
||||
l 127.602 63.551 l 130.648 60.699 l 133.75 58.398 l 136.801 56.551 l 139.852
|
||||
55.051 l 142.949 53.898 l 146 52.949 l 149.051 52.199 l 152.102 51.551
|
||||
l 155.199 51.102 l 158.25 50.699 l 161.301 50.398 l 164.352 50.102 l 167.449
|
||||
49.898 l 170.5 49.699 l 173.551 49.551 l 176.648 49.398 l 179.699 49.25
|
||||
l 182.75 49.199 l 185.801 49.102 l 188.898 49 l 191.949 48.949 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 257.273438 175.300781 Tm
|
||||
/f-0-0 1 Tf
|
||||
(Exact spline)Tj
|
||||
ET
|
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|
||||
3.8 M q 1 0 0 -1 0 216 cm
|
||||
43.852 197.898 m 47.551 197.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 197.898 m 341.449 197.898 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 15.097656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109.6)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 180.898 m 47.551 180.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 180.898 m 341.449 180.898 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 32.097656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 163.852 m 47.551 163.852 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 163.852 m 341.449 163.852 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 49.148438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109.4)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 146.852 m 47.551 146.852 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 146.852 m 341.449 146.852 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 66.148438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109.3)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 129.852 m 47.551 129.852 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 129.852 m 341.449 129.852 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 83.148438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109.2)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 112.852 m 47.551 112.852 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 112.852 m 341.449 112.852 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 100.148438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109.1)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 95.801 m 47.551 95.801 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 95.801 m 341.449 95.801 l S Q
|
||||
BT
|
||||
8 0 0 8 20.570312 117.199219 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 78.801 m 47.551 78.801 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 78.801 m 341.449 78.801 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 134.199219 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-108.9)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 61.801 m 47.551 61.801 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 61.801 m 341.449 61.801 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 151.199219 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-108.8)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 44.801 m 47.551 44.801 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 44.801 m 341.449 44.801 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 168.199219 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-108.7)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 27.75 m 47.551 27.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 27.75 m 341.449 27.75 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 185.25 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-108.6)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 10.75 m 47.551 10.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 10.75 m 341.449 10.75 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 202.25 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-108.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 197.898 m 43.852 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 10.75 m 43.852 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 36.191406 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 0.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
74 197.898 m 74 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
74 10.75 m 74 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 70.160156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 1)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
104.102 197.898 m 104.102 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
104.102 10.75 m 104.102 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 96.441406 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 1.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
134.25 197.898 m 134.25 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
134.25 10.75 m 134.25 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 130.410156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 2)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
164.352 197.898 m 164.352 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
164.352 10.75 m 164.352 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 156.691406 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 2.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
194.5 197.898 m 194.5 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
194.5 10.75 m 194.5 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 190.660156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 3)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
224.648 197.898 m 224.648 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
224.648 10.75 m 224.648 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 216.992188 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 3.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
254.75 197.898 m 254.75 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
254.75 10.75 m 254.75 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 250.910156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 4)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
284.898 197.898 m 284.898 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
284.898 10.75 m 284.898 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 277.242188 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 4.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
315 197.898 m 315 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
315 10.75 m 315 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 311.160156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 197.898 m 345.148 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 10.75 m 345.148 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 337.492188 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 5.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 10.75 301.297 187.148 re S Q
|
||||
BT
|
||||
8 0 0 8 293.179688 193.898438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI)Tj
|
||||
ET
|
||||
0.580392 0 0.827451 rg
|
||||
0.75 w
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 19.102 m 334.949 19.102 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.898 16.648 m 61.949 69.148 l 64.949 105.398 l 67.949 129.699 l 70.949
|
||||
145.301 l 74 154.648 l 77 159.398 l 80 160.898 l 83 160.102 l 86.051 157.75
|
||||
l 89.051 154.398 l 92.051 150.449 l 95.051 146.148 l 98.102 141.75 l 101.102
|
||||
137.352 l 104.102 133.148 l 107.102 129.148 l 110.148 125.449 l 113.148
|
||||
122.051 l 116.148 118.949 l 119.199 116.199 l 122.199 113.801 l 125.199
|
||||
111.699 l 128.199 109.949 l 131.25 108.449 l 134.25 107.25 l 137.25 106.199
|
||||
l 140.25 105.398 l 143.301 104.699 l 146.301 104.199 l 149.301 103.801
|
||||
l 152.301 103.398 l 155.352 103.148 l 158.352 102.898 l 164.352 102.602
|
||||
l 167.398 102.449 l 170.398 102.352 l 173.398 102.301 l 176.398 102.199
|
||||
l 179.449 102.102 l 182.449 102.102 l 188.449 102 l 191.5 102 l 194.5 101.949
|
||||
l 206.551 101.852 l 218.602 101.801 l 230.648 101.75 l 242.699 101.75 l
|
||||
254.75 101.699 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 275.5625 184.597656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(2*N FCI)Tj
|
||||
ET
|
||||
0 0.619608 0.45098 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 28.398 m 334.949 28.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.898 101.602 m 332.602 101.602 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 271.109375 175.300781 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI+PBE)Tj
|
||||
ET
|
||||
0.337255 0.705882 0.913725 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 37.699 m 334.949 37.699 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.898 24.699 m 61.949 76.801 l 64.949 112.648 l 67.949 136.602 l 70.949
|
||||
151.949 l 74 161 l 77 165.551 l 80 166.852 l 83 165.898 l 86.051 163.449
|
||||
l 89.051 160 l 92.051 155.898 l 95.051 151.551 l 98.102 147.051 l 101.102
|
||||
142.648 l 104.102 138.352 l 107.102 134.352 l 110.148 130.602 l 113.148
|
||||
127.148 l 116.148 124 l 119.199 121.25 l 122.199 118.801 l 125.199 116.75
|
||||
l 128.199 115 l 131.25 113.449 l 134.25 112.25 l 137.25 111.25 l 140.25
|
||||
110.5 l 143.301 109.75 l 146.301 109.25 l 149.301 108.852 l 152.301 108.449
|
||||
l 155.352 108.148 l 158.352 107.898 l 164.352 107.602 l 167.398 107.398
|
||||
l 170.398 107.301 l 173.398 107.25 l 176.398 107.148 l 179.449 107.102
|
||||
l 182.449 107.102 l 188.449 107 l 191.5 107 l 194.5 106.898 l 206.551 106.852
|
||||
l 218.602 106.801 l 230.648 106.75 l 242.699 106.75 l 254.75 106.699 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 242.164062 166 Tm
|
||||
/f-0-0 1 Tf
|
||||
(2*\(FCI N + PBE\))Tj
|
||||
ET
|
||||
0.901961 0.623529 0 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 47 m 334.949 47 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.898 104.898 m 332.602 104.898 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 257.273438 156.699219 Tm
|
||||
/f-0-0 1 Tf
|
||||
(Exact spline)Tj
|
||||
ET
|
||||
0.941176 0.894118 0.258824 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 56.301 m 334.949 56.301 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
64.75 129.301 m 67.449 151.801 l 70.148 169.148 l 72.852 178.852 l 75.551
|
||||
183.852 l 78.25 186.301 l 81 186.551 l 83.699 185.102 l 86.398 182.602
|
||||
l 89.102 179.449 l 91.801 175.852 l 94.5 171.949 l 97.199 167.898 l 99.898
|
||||
163.898 l 102.602 160.051 l 105.352 156.5 l 108.051 153.148 l 110.75 150.051
|
||||
l 113.449 147.25 l 116.148 144.648 l 118.852 142.301 l 121.551 140.199
|
||||
l 124.25 138.301 l 126.949 136.648 l 129.699 135.148 l 132.398 133.898 l
|
||||
135.102 132.75 l 137.801 131.801 l 140.5 130.949 l 143.199 130.199 l 145.898
|
||||
129.5 l 148.602 128.898 l 151.301 128.398 l 154.051 127.949 l 156.75 127.551
|
||||
l 162.148 126.949 l 164.852 126.699 l 170.25 126.301 l 172.949 126.148
|
||||
l 175.648 126 l 178.398 125.852 l 181.102 125.699 l 183.801 125.602 l 189.199
|
||||
125.398 l 191.898 125.301 l 194.602 125.25 l 197.301 125.148 l 200 125.102
|
||||
l 202.75 125.051 l 208.148 124.949 l 210.852 124.949 l 213.551 124.898
|
||||
l 216.25 124.898 l 218.949 124.852 l 227.102 124.852 l 229.801 124.801 l
|
||||
262.25 124.801 l 264.949 124.75 l 310.949 124.75 l 313.648 124.699 l 332.602
|
||||
124.699 l S Q
|
||||
0 g
|
||||
0.25 w
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 10.75 301.297 187.148 re S Q
|
||||
Q Q
|
||||
showpage
|
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|
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|
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0.25 w
|
||||
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|
||||
0 j
|
||||
[] 0.0 d
|
||||
3.8 M q 1 0 0 -1 0 216 cm
|
||||
43.852 197.898 m 47.551 197.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 197.898 m 341.449 197.898 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 15.097656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109.6)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 180.898 m 47.551 180.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 180.898 m 341.449 180.898 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 32.097656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 163.852 m 47.551 163.852 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 163.852 m 341.449 163.852 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 49.148438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109.4)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 146.852 m 47.551 146.852 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 146.852 m 341.449 146.852 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 66.148438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109.3)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 129.852 m 47.551 129.852 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 129.852 m 341.449 129.852 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 83.148438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109.2)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 112.852 m 47.551 112.852 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 112.852 m 341.449 112.852 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 100.148438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109.1)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 95.801 m 47.551 95.801 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 95.801 m 341.449 95.801 l S Q
|
||||
BT
|
||||
8 0 0 8 20.570312 117.199219 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-109)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 78.801 m 47.551 78.801 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 78.801 m 341.449 78.801 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 134.199219 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-108.9)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 61.801 m 47.551 61.801 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 61.801 m 341.449 61.801 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 151.199219 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-108.8)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 44.801 m 47.551 44.801 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 44.801 m 341.449 44.801 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 168.199219 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-108.7)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 27.75 m 47.551 27.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 27.75 m 341.449 27.75 l S Q
|
||||
BT
|
||||
8 0 0 8 12.9375 185.25 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-108.6)Tj
|
||||
ET
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|
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38.75 197.898 m 42.449 197.898 l S Q
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345.148 197.898 m 341.449 197.898 l S Q
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8 0 0 8 18.015625 15.097656 Tm
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q 1 0 0 -1 0 216 cm
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38.75 179.199 m 42.449 179.199 l S Q
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q 1 0 0 -1 0 216 cm
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345.148 179.199 m 341.449 179.199 l S Q
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8 0 0 8 12.925781 33.800781 Tm
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38.75 160.449 m 42.449 160.449 l S Q
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345.148 160.449 m 341.449 160.449 l S Q
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38.75 141.75 m 42.449 141.75 l S Q
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345.148 141.75 m 341.449 141.75 l S Q
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(-0.25)Tj
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38.75 123.051 m 42.449 123.051 l S Q
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q 1 0 0 -1 0 216 cm
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345.148 123.051 m 341.449 123.051 l S Q
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38.75 104.352 m 42.449 104.352 l S Q
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q 1 0 0 -1 0 216 cm
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345.148 104.352 m 341.449 104.352 l S Q
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BT
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8 0 0 8 12.925781 108.648438 Tm
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/f-0-0 1 Tf
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||||
(-0.15)Tj
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q 1 0 0 -1 0 216 cm
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38.75 85.602 m 42.449 85.602 l S Q
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q 1 0 0 -1 0 216 cm
|
||||
345.148 85.602 m 341.449 85.602 l S Q
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BT
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8 0 0 8 18.015625 127.398438 Tm
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(-0.1)Tj
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38.75 66.898 m 42.449 66.898 l S Q
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q 1 0 0 -1 0 216 cm
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345.148 66.898 m 341.449 66.898 l S Q
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8 0 0 8 12.925781 146.097656 Tm
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(-0.05)Tj
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q 1 0 0 -1 0 216 cm
|
||||
38.75 48.199 m 42.449 48.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 48.199 m 341.449 48.199 l S Q
|
||||
BT
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8 0 0 8 25.992188 164.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 0)Tj
|
||||
ET
|
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q 1 0 0 -1 0 216 cm
|
||||
38.75 29.449 m 42.449 29.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 29.449 m 341.449 29.449 l S Q
|
||||
BT
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8 0 0 8 13.269531 183.550781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 0.05)Tj
|
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ET
|
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q 1 0 0 -1 0 216 cm
|
||||
38.75 10.75 m 42.449 10.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 10.75 m 341.449 10.75 l S Q
|
||||
BT
|
||||
8 0 0 8 18.359375 202.25 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 0.1)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 197.898 m 38.75 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 10.75 m 38.75 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 31.09375 5.800781 Tm
|
||||
/f-0-0 1 Tf
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( 0.5)Tj
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ET
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q 1 0 0 -1 0 216 cm
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||||
69.398 197.898 m 69.398 194.199 l S Q
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||||
q 1 0 0 -1 0 216 cm
|
||||
69.398 10.75 m 69.398 14.449 l S Q
|
||||
BT
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||||
8 0 0 8 65.558594 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 1)Tj
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ET
|
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q 1 0 0 -1 0 216 cm
|
||||
100.051 197.898 m 100.051 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
100.051 10.75 m 100.051 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 92.390625 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 1.5)Tj
|
||||
ET
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q 1 0 0 -1 0 216 cm
|
||||
130.648 197.898 m 130.648 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
130.648 10.75 m 130.648 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 126.808594 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 2)Tj
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||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
161.301 197.898 m 161.301 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
161.301 10.75 m 161.301 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 153.640625 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 2.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
191.949 197.898 m 191.949 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
191.949 10.75 m 191.949 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 188.109375 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 3)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
222.602 197.898 m 222.602 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
222.602 10.75 m 222.602 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 214.941406 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 3.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
253.25 197.898 m 253.25 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
253.25 10.75 m 253.25 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 249.410156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 4)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
283.852 197.898 m 283.852 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
283.852 10.75 m 283.852 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 276.191406 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 4.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
314.5 197.898 m 314.5 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
314.5 10.75 m 314.5 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 310.660156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 197.898 m 345.148 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 10.75 m 345.148 14.449 l S Q
|
||||
BT
|
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8 0 0 8 337.492188 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 5.5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 10.75 306.398 187.148 re S Q
|
||||
BT
|
||||
8 0 0 8 281.359375 193.898438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI dz)Tj
|
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ET
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0.580392 0 0.827451 rg
|
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0.75 w
|
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q 1 0 0 -1 0 216 cm
|
||||
310.852 19.102 m 334.949 19.102 l S Q
|
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q 1 0 0 -1 0 216 cm
|
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|
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|
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0 g
|
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BT
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|
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/f-0-0 1 Tf
|
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(FCI dz +PBE on top / density)Tj
|
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ET
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0 0.619608 0.45098 rg
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q 1 0 0 -1 0 216 cm
|
||||
310.852 28.398 m 334.949 28.398 l S Q
|
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q 1 0 0 -1 0 216 cm
|
||||
59.102 10.75 m 60.199 42.648 l 63.25 101.75 l 66.352 140.199 l 69.398 163.5
|
||||
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|
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167.5 l 87.75 158.75 l 90.852 149.199 l 93.898 139.352 l 96.949 129.5 l
|
||||
100.051 120 l 103.102 110.949 l 106.148 102.551 l 109.199 94.75 l 112.301
|
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87.699 l 115.352 81.398 l 118.398 75.852 l 121.5 71.102 l 124.551 66.949
|
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|
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|
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|
||||
l 182.75 49.199 l 185.801 49.102 l 188.898 49 l 191.949 48.949 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 283.300781 175.300781 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI tz)Tj
|
||||
ET
|
||||
0.337255 0.705882 0.913725 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 37.699 m 334.949 37.699 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.449 10.75 m 60.199 56.551 l 63.25 110.051 l 66.352 144.398 l 69.398
|
||||
164.852 l 72.449 175.301 l 75.5 178.648 l 78.602 176.898 l 81.648 171.75
|
||||
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|
||||
126.898 l 100.051 117.602 l 103.102 108.852 l 106.148 100.699 l 109.199
|
||||
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|
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|
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|
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|
||||
48.5 l S Q
|
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0 g
|
||||
BT
|
||||
8 0 0 8 195.957031 166 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI+PBE tz on top / density)Tj
|
||||
ET
|
||||
0.901961 0.623529 0 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 47 m 334.949 47 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.102 10.75 m 60.199 64.648 l 63.25 117.449 l 66.352 151.199 l 69.398
|
||||
171.199 l 72.449 181.148 l 75.5 184.051 l 78.602 181.949 l 81.648 176.5
|
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|
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|
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|
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|
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|
||||
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|
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179.699 49.352 l 185.801 49.148 l 188.898 49.102 l 191.949 48.949 l 204.199
|
||||
48.75 l 216.449 48.699 l 228.699 48.602 l 240.949 48.551 l 253.25 48.5
|
||||
l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 257.273438 156.699219 Tm
|
||||
/f-0-0 1 Tf
|
||||
(Exact spline)Tj
|
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ET
|
||||
0.941176 0.894118 0.258824 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 56.301 m 334.949 56.301 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
60 58.25 m 62.75 107.801 l 65.5 145.949 l 68.25 167.301 l 71 178.301 l
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
l 164.551 52.102 l 167.301 51.699 l 170.051 51.301 l 172.801 51 l 175.551
|
||||
50.648 l 183.801 49.898 l 189.301 49.5 l 192.051 49.352 l 194.801 49.199
|
||||
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|
||||
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|
||||
l 230.602 48.398 l 244.352 48.398 l 247.102 48.352 l 263.602 48.352 l 266.352
|
||||
48.301 l 282.852 48.301 l 285.602 48.25 l 307.648 48.25 l 310.398 48.199
|
||||
l 332.398 48.199 l S Q
|
||||
0 0.447059 0.698039 rg
|
||||
0.25 w
|
||||
q 1 0 0 -1 0 216 cm
|
||||
61.5 58.25 m 61.5 60.25 58.5 60.25 58.5 58.25 c 58.5 56.25 61.5 56.25 61.5
|
||||
58.25 c S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
66.352 138.699 m 66.352 140.699 63.352 140.699 63.352 138.699 c 63.352
|
||||
136.699 66.352 136.699 66.352 138.699 c S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
71.199 174 m 71.199 176 68.199 176 68.199 174 c 68.199 172 71.199 172 71.199
|
||||
174 c S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
76.898 184.5 m 76.898 186.5 73.898 186.5 73.898 184.5 c 73.898 182.5 76.898
|
||||
182.5 76.898 184.5 c S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
82.551 177.602 m 82.551 179.602 79.551 179.602 79.551 177.602 c 79.551
|
||||
175.602 82.551 175.602 82.551 177.602 c S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
98.801 129.648 m 98.801 131.648 95.801 131.648 95.801 129.648 c 95.801
|
||||
127.648 98.801 127.648 98.801 129.648 c S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
123.102 76.602 m 123.102 78.602 120.102 78.602 120.102 76.602 c 120.102
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(FCI)Tj
|
||||
ET
|
||||
0.580392 0 0.827451 rg
|
||||
0.75 w
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 19.102 m 334.949 19.102 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.449 10.75 m 60.199 56.551 l 63.25 110.051 l 66.352 144.398 l 69.398
|
||||
164.852 l 72.449 175.301 l 75.5 178.648 l 78.602 176.898 l 81.648 171.75
|
||||
l 84.699 164.398 l 87.75 155.648 l 90.852 146.199 l 93.898 136.5 l 96.949
|
||||
126.898 l 100.051 117.602 l 103.102 108.852 l 106.148 100.699 l 109.199
|
||||
93.199 l 112.301 86.352 l 115.352 80.352 l 118.398 75 l 121.5 70.449 l
|
||||
124.551 66.602 l 127.602 63.301 l 130.648 60.602 l 133.75 58.352 l 136.801
|
||||
56.551 l 139.852 55.051 l 142.949 53.949 l 146 53 l 149.051 52.199 l 152.102
|
||||
51.602 l 155.199 51.102 l 158.25 50.75 l 161.301 50.352 l 164.352 50.051
|
||||
l 167.449 49.852 l 170.5 49.75 l 173.551 49.5 l 176.648 49.352 l 179.699
|
||||
49.352 l 182.75 49.199 l 185.801 49.102 l 188.898 49.102 l 191.949 48.949
|
||||
l 204.199 48.75 l 216.449 48.648 l 228.699 48.551 l 240.949 48.551 l 253.25
|
||||
48.5 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 205.835938 184.597656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI+PBE on top / density)Tj
|
||||
ET
|
||||
0 0.619608 0.45098 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 28.398 m 334.949 28.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.102 10.75 m 60.199 64.648 l 63.25 117.449 l 66.352 151.199 l 69.398
|
||||
171.199 l 72.449 181.148 l 75.5 184.051 l 78.602 181.949 l 81.648 176.5
|
||||
l 84.699 168.852 l 87.75 159.852 l 90.852 150.148 l 93.898 140.199 l 96.949
|
||||
130.352 l 100.051 120.852 l 103.102 111.801 l 106.148 103.398 l 109.199
|
||||
95.699 l 112.301 88.551 l 115.352 82.301 l 118.398 76.699 l 121.5 71.898
|
||||
l 124.551 67.801 l 127.602 64.301 l 130.648 61.449 l 133.75 59.051 l 136.801
|
||||
57.148 l 139.852 55.551 l 142.949 54.352 l 146 53.352 l 149.051 52.5 l
|
||||
152.102 51.801 l 155.199 51.25 l 158.25 50.898 l 161.301 50.5 l 164.352
|
||||
50.148 l 167.449 49.898 l 170.5 49.801 l 173.551 49.5 l 176.648 49.398 l
|
||||
179.699 49.352 l 185.801 49.148 l 188.898 49.102 l 191.949 48.949 l 204.199
|
||||
48.75 l 216.449 48.699 l 228.699 48.602 l 240.949 48.551 l 253.25 48.5
|
||||
l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 257.273438 175.300781 Tm
|
||||
/f-0-0 1 Tf
|
||||
(Exact spline)Tj
|
||||
ET
|
||||
0.337255 0.705882 0.913725 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
310.852 37.699 m 334.949 37.699 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
60 58.25 m 62.75 107.801 l 65.5 145.949 l 68.25 167.301 l 71 178.301 l
|
||||
73.75 183.648 l 76.5 184.199 l 79.25 181.051 l 82 175.551 l 84.75 168.648
|
||||
l 87.5 160.699 l 90.25 152.148 l 93 143.25 l 95.75 134.398 l 98.5 125.949
|
||||
l 101.25 118.051 l 104 110.75 l 106.75 104 l 109.5 97.75 l 112.25 92.102
|
||||
l 115 86.898 l 117.801 82.25 l 120.551 78.102 l 123.301 74.398 l 126.051
|
||||
71.199 l 128.801 68.398 l 131.551 65.898 l 134.301 63.75 l 137.051 61.898
|
||||
l 139.801 60.199 l 142.551 58.75 l 145.301 57.449 l 148.051 56.301 l 150.801
|
||||
55.352 l 153.551 54.5 l 156.301 53.75 l 159.051 53.102 l 161.801 52.551
|
||||
l 164.551 52.102 l 167.301 51.699 l 170.051 51.301 l 172.801 51 l 175.551
|
||||
50.648 l 183.801 49.898 l 189.301 49.5 l 192.051 49.352 l 194.801 49.199
|
||||
l 197.551 49.051 l 200.301 48.949 l 203.051 48.852 l 208.551 48.648 l 211.352
|
||||
48.602 l 216.852 48.5 l 219.602 48.5 l 222.352 48.449 l 227.852 48.449
|
||||
l 230.602 48.398 l 244.352 48.398 l 247.102 48.352 l 263.602 48.352 l 266.352
|
||||
48.301 l 282.852 48.301 l 285.602 48.25 l 307.648 48.25 l 310.398 48.199
|
||||
l 332.398 48.199 l S Q
|
||||
0.901961 0.623529 0 rg
|
||||
0.25 w
|
||||
q 1 0 0 -1 0 216 cm
|
||||
58.5 56.75 3 3 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
63.352 137.199 3 3 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
68.199 172.5 3 3 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
73.898 183 3 3 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
79.551 176.102 3 3 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
95.801 128.148 3 3 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
120.102 75.102 3 3 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
136.301 59.898 3 3 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
168.75 49.801 3 3 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
233.602 46.898 3 3 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
330.898 46.699 3 3 re S Q
|
||||
0 g
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 10.75 306.398 187.148 re S Q
|
||||
Q Q
|
||||
showpage
|
||||
%%Trailer
|
||||
end restore
|
||||
%%EOF
|
||||
49
Data/N2/data_N2_avdz_cas66
Normal file
49
Data/N2/data_N2_avdz_cas66
Normal file
@ -0,0 +1,49 @@
|
||||
#R PT2 ExFCI PT2 ExFCI LDA PBE PBEontop PBEontop-total den
|
||||
0.75 -0.0004 -108.33947193 -0.0007 -108.33946405 -0.0932087584 -0.1104666191 -0.1065608066 -0.0990552678
|
||||
0.80 -0.0008 -108.67786272 -0.0011 -108.67785930 -0.0903126459 -0.1060148858 -0.1024750256 -0.0954813513
|
||||
0.85 -0.0005 -108.91432973 -0.0008 -108.91433014 -0.0876449067 -0.1017977289 -0.0986042331 -0.0920690180
|
||||
0.90 -0.0009 -109.07548053 -0.0013 -109.07546988 -0.0852306114 -0.0978776543 -0.0949969960 -0.0888614425
|
||||
0.95 -0.0006 -109.18115200 -0.0010 -109.18114325 -0.0830760263 -0.0942946547 -0.0916812015 -0.0858865215
|
||||
1.00 -0.0008 -109.24616688 -0.0013 -109.24615888 -0.0811728638 -0.0910646394 -0.0886638553 -0.0831550205
|
||||
1.05 -0.0012 -109.28167744 -0.0018 -109.28167026 -0.0795035744 -0.0881842852 -0.0859356480 -0.0806634297
|
||||
1.10 -0.0014 -109.29605250 -0.0021 -109.29603444 -0.0780454414 -0.0856362191 -0.0834759077 -0.0783977146
|
||||
1.15 -0.0011 -109.29554682 -0.0016 -109.29553591 -0.0767741358 -0.0833954023 -0.0812564730 -0.0763363619
|
||||
1.20 -0.0019 -109.28476473 -0.0028 -109.28476054 -0.0756662537 -0.0814332468 -0.0792478120 -0.0744560355
|
||||
1.25 -0.0015 -109.26725013 -0.0022 -109.26725628 -0.0746998542 -0.0797202320 -0.0774177335 -0.0727301607
|
||||
1.30 -0.0019 -109.24552137 -0.0029 -109.24552227 -0.0738554556 -0.0782279296 -0.0757342815 -0.0711317257
|
||||
1.35 -0.0020 -109.22150162 -0.0031 -109.22150192 -0.0731156724 -0.0769294042 -0.0741654500 -0.0696330837
|
||||
1.40 -0.0019 -109.19656185 -0.0028 -109.19655750 -0.0724656390 -0.0758003085 -0.0726798192 -0.0682066092
|
||||
1.45 -0.0019 -109.17169530 -0.0029 -109.17169663 -0.0718920764 -0.0748179337 -0.0712460805 -0.0668244083
|
||||
1.50 -0.0020 -109.14760963 -0.0031 -109.14761252 -0.0713835147 -0.0739618298 -0.0698343108 -0.0654596274
|
||||
1.55 -0.0022 -109.12484312 -0.0032 -109.12485763 -0.0709295868 -0.0732130732 -0.0684170482 -0.0640876217
|
||||
1.60 -0.0024 -109.10371524 -0.0035 -109.10370476 -0.0705211865 -0.0725547646 -0.0669727293 -0.0626892942
|
||||
1.65 -0.0019 -109.08439789 -0.0029 -109.08440242 -0.0701500653 -0.0719716141 -0.0654896761 -0.0612549281
|
||||
1.70 -0.0025 -109.06701989 -0.0037 -109.06704921 -0.0698088166 -0.0714501361 -0.0639707333 -0.0597885434
|
||||
1.75 -0.0024 -109.05167228 -0.0035 -109.05167897 -0.0694911556 -0.0709790830 -0.0624361024 -0.0583104331
|
||||
1.80 -0.0022 -109.03831449 -0.0033 -109.03832414 -0.0691918023 -0.0705493059 -0.0609212509 -0.0568550142
|
||||
1.85 -0.0042 -109.02693046 -0.0060 -109.02691940 -0.0689076485 -0.0701552180 -0.0594704769 -0.0554645632
|
||||
1.90 -0.0024 -109.01721362 -0.0037 -109.01722616 -0.0686377467 -0.0697943914 -0.0581258775 -0.0541787740
|
||||
1.95 -0.0026 -109.00922133 -0.0042 -109.00928598 -0.0683838100 -0.0694680739 -0.0569189977 -0.0530269578
|
||||
2.00 -0.0027 -109.00267675 -0.0041 -109.00270544 -0.0681492580 -0.0691794886 -0.0558658314 -0.0520235146
|
||||
2.05 -0.0027 -108.99735967 -0.0040 -108.99739794 -0.0679384715 -0.0689329182 -0.0549677924 -0.0511690081
|
||||
2.10 -0.0030 -108.99317112 -0.0044 -108.99317423 -0.0677559524 -0.0687326155 -0.0542156606 -0.0504540137
|
||||
2.15 -0.0029 -108.98975024 -0.0043 -108.98977747 -0.0676053386 -0.0685816116 -0.0535936926 -0.0498630856
|
||||
2.20 -0.0047 -108.98712514 -0.0065 -108.98718399 -0.0674899015 -0.0684819063 -0.0530840089 -0.0493788927
|
||||
2.25 -0.0044 -108.98494997 -0.0062 -108.98499487 -0.0674119440 -0.0684322931 -0.0526687578 -0.0489842795
|
||||
2.30 -0.0043 -108.98330878 -0.0061 -108.98327333 -0.0673727845 -0.0684268945 -0.0523322363 -0.0486642199
|
||||
2.35 -0.0038 -108.98185161 -0.0056 -108.98188988 -0.0673712244 -0.0684545648 -0.0520616243 -0.0484064652
|
||||
2.40 -0.0041 -108.98084925 -0.0058 -108.98082913 -0.0674022148 -0.0685031718 -0.0518491323 -0.0482033076
|
||||
2.45 -0.0032 -108.97983294 -0.0049 -108.97987597 -0.0674572216 -0.0685646289 -0.0516998843 -0.0480564031
|
||||
2.50 -0.0039 -108.97917604 -0.0058 -108.97919830 -0.0675262544 -0.0686348463 -0.0516655628 -0.0479831879
|
||||
2.55 -0.0034 -108.97848661 -0.0052 -108.97853163 -0.0673966830 -0.0685097856 -0.0514997455 -0.0478366410
|
||||
2.60 -0.0035 -108.97799140 -0.0053 -108.97802659 -0.0673690761 -0.0684822961 -0.0514208437 -0.0477500294
|
||||
2.65 -0.0038 -108.97753462 -0.0053 -108.97757353 -0.0673363285 -0.0684426742 -0.0513276300 -0.0476681515
|
||||
2.70 -0.0052 -108.97718804 -0.0071 -108.97732363 -0.0673750478 -0.0684633036 -0.0513447551 -0.0476464359
|
||||
2.75 -0.0036 -108.97695255 -0.0053 -108.97690831 -0.0672618428 -0.0683251107 -0.0512130634 -0.0475572747
|
||||
2.80 -0.0036 -108.97656228 -0.0053 -108.97659250 -0.0672344966 -0.0682649726 -0.0512041732 -0.0475346783
|
||||
2.85 -0.0047 -108.97640500 -0.0067 -108.97640332 -0.0671714554 -0.0681689603 -0.0511932110 -0.0475130222
|
||||
2.90 -0.0035 -108.97616737 -0.0050 -108.97618039 -0.0671174699 -0.0680867053 -0.0512212118 -0.0475155436
|
||||
2.95 -0.0037 -108.97589964 -0.0052 -108.97591480 -0.0669483425 -0.0678997901 -0.0511683951 -0.0474732659
|
||||
3.00 -0.0039 -108.97586909 -0.0055 -108.97581343 -0.0668180528 -0.0677614577 -0.0511768319 -0.0474557896
|
||||
#2 * N -108.9739012 -109.02698261 -109.02004929 -109.02337969 -109.02120186
|
||||
|
||||
50
Data/N2/data_N2_avdz_cas66_truncated
Normal file
50
Data/N2/data_N2_avdz_cas66_truncated
Normal file
@ -0,0 +1,50 @@
|
||||
0.90 -108.88467568152863 -0.1829276817 -0.2196405004 -0.1961007259 -0.1641796636
|
||||
0.95 -108.98773323027515 -0.1813304746 -0.2172356008 -0.1933950505 -0.1617484277
|
||||
1.00 -109.05044134313121 -0.1798110504 -0.2148554356 -0.1907155902 -0.1593369099
|
||||
1.05 -109.08389106903928 -0.1783710043 -0.2125310248 -0.1880843787 -0.1569652835
|
||||
1.10 -109.09638421022782 -0.1770122602 -0.2102864380 -0.1855173398 -0.1546475559
|
||||
1.15 -109.09412250131211 -0.1757381128 -0.2081397757 -0.1830230681 -0.1523896561
|
||||
1.20 -109.08172786487164 -0.1745509365 -0.2061056284 -0.1806079715 -0.1501958800
|
||||
1.25 -109.06263863333577 -0.1734543409 -0.2041950763 -0.1782717265 -0.1480633451
|
||||
1.30 -109.03940896574453 -0.1724515471 -0.2024171736 -0.1760097625 -0.1459856002
|
||||
1.35 -109.01393212819269 -0.1715446798 -0.2007783840 -0.1738119235 -0.1439516271
|
||||
1.40 -108.98760621520836 -0.1707344412 -0.1992831539 -0.1716624657 -0.1419462193
|
||||
1.45 -108.96145598927460 -0.1700189780 -0.1979330881 -0.1695397202 -0.1399500890
|
||||
1.50 -108.93622547116760 -0.1693935694 -0.1967267908 -0.1674172192 -0.1379411844
|
||||
1.55 -108.91244872435936 -0.1688498916 -0.1956592414 -0.1652657108 -0.1358967964
|
||||
1.60 -108.89050338674035 -0.1683760891 -0.1947215613 -0.1630581042 -0.1337980571
|
||||
1.65 -108.87064969193690 -0.1679569463 -0.1939005523 -0.1607765835 -0.1316360428
|
||||
1.70 -108.85305373877732 -0.1675753002 -0.1931796955 -0.1584221957 -0.1294193548
|
||||
1.75 -108.83779643391108 -0.1672148335 -0.1925415537 -0.1560229407 -0.1271796578
|
||||
1.80 -108.82487366017499 -0.1668626274 -0.1919694928 -0.1536344604 -0.1249704270
|
||||
1.85 -108.81419452832259 -0.1665122895 -0.1914516736 -0.1513317514 -0.1228584990
|
||||
1.90 -108.80558801320238 -0.1661640921 -0.1909812447 -0.1491905384 -0.1209078949
|
||||
1.95 -108.79882000167272 -0.1658235454 -0.1905560961 -0.1472699798 -0.1191661207
|
||||
2.00 -108.79362001020914 -0.1654987335 -0.1901771027 -0.1456019874 -0.1176565046
|
||||
2.05 -108.78970918121736 -0.1651975661 -0.1898458586 -0.1441908869 -0.1163791034
|
||||
2.10 -108.78682409511376 -0.1649261957 -0.1895634583 -0.1430204904 -0.1153173036
|
||||
2.15 -108.78473177254421 -0.1646884935 -0.1893295487 -0.1420626473 -0.1144450526
|
||||
2.20 -108.78323714496482 -0.1644863300 -0.1891425760 -0.1412853081 -0.1137335925
|
||||
2.25 -108.78218349919064 -0.1643196598 -0.1889989884 -0.1406570785 -0.1131551004
|
||||
2.30 -108.78144918494979 -0.1641868330 -0.1888936961 -0.1401503109 -0.1126852313
|
||||
2.35 -108.78094220716702 -0.1640847928 -0.1888205334 -0.1397417281 -0.1123034926
|
||||
2.40 -108.78059481909847 -0.1640094821 -0.1887734005 -0.1394129905 -0.1119937264
|
||||
2.45 -108.78035800436579 -0.1639564844 -0.1887470356 -0.1391502329 -0.1117435357
|
||||
2.50 -108.78019691686616 -0.1639214518 -0.1887370485 -0.1389437706 -0.1115438972
|
||||
2.55 -108.78008702693330 -0.1639005668 -0.1887393871 -0.1387873987 -0.1113880662
|
||||
2.60 -108.78001148257144 -0.1638908194 -0.1887508070 -0.1386776480 -0.1112705418
|
||||
2.65 -108.77995875753355 -0.1638894672 -0.1887676290 -0.1386113574 -0.1111854296
|
||||
2.70 -108.77992110293700 -0.1638943813 -0.1887870125 -0.1385829267 -0.1111261181
|
||||
2.75 -108.77989329341146 -0.1639033054 -0.1888062215 -0.1385826689 -0.1110859591
|
||||
2.80 -108.77987218399868 -0.1639145072 -0.1888236083 -0.1386019036 -0.1110606764
|
||||
2.85 -108.77985549900298 -0.1639260903 -0.1888383180 -0.1386328630 -0.1110468130
|
||||
2.90 -108.77984217502079 -0.1639369380 -0.1888503194 -0.1386739729 -0.1110434016
|
||||
2.95 -108.77983129121317 -0.1638151190 -0.1887307412 -0.1385946600 -0.1109812253
|
||||
3.00 -108.77982246105964 -0.1637489927 -0.1886667388 -0.1385829260 -0.1109577046
|
||||
3.20 -108.77980306993300 -0.1635342439 -0.1884740818 -0.1386912588 -0.1109559604
|
||||
3.40 -108.77979967575540 -0.1630640011 -0.1880426580 -0.1385394006 -0.1108086853
|
||||
3.60 -108.77979869006874 -0.1625420480 -0.1875544120 -0.1381175884 -0.1105524426
|
||||
3.80 -108.77979193336439 -0.1622063996 -0.1872385163 -0.1377881935 -0.1103711402
|
||||
4.00 -108.77978021710464 -0.1621898820 -0.1872294980 -0.1377674849 -0.1103572184
|
||||
#2N -108.77974145822795 -0.1343596372 -0.1413059648 -0.1277019836 -0.1102129462
|
||||
|
||||
53
Data/N2/data_N2_avtz_cas66
Normal file
53
Data/N2/data_N2_avtz_cas66
Normal file
@ -0,0 +1,53 @@
|
||||
#R PT2 ExFCI PT2 ExFCI LDA PBE PBEontop PBEontop-total den
|
||||
0.75 -0.0014 -108.53459535 -0.0019 -108.53460076 -0.0449430655 -0.0474046293 -0.0507757924 -0.0493555207
|
||||
0.80 -0.0016 -108.84331347 -0.0023 -108.84331774 -0.0432566301 -0.0448494764 -0.0484067296 -0.0471107305
|
||||
0.85 -0.0018 -109.05628621 -0.0025 -109.05625910 -0.0417695595 -0.0426045220 -0.0463028872 -0.0451074145
|
||||
0.90 -0.0019 -109.19918120 -0.0026 -109.19915137 -0.0404659821 -0.0406482125 -0.0444455486 -0.0433302349
|
||||
0.95 -0.0020 -109.29095139 -0.0029 -109.29094214 -0.0393267911 -0.0389535449 -0.0428110236 -0.0417588843
|
||||
1.00 -0.0021 -109.34567037 -0.0030 -109.34562779 -0.0383325974 -0.0374921048 -0.0413740295 -0.0403711409
|
||||
1.05 -0.0025 -109.37357731 -0.0035 -109.37354247 -0.0374653656 -0.0362361533 -0.0401094319 -0.0391445305
|
||||
1.10 -0.0071 -109.38241439 -0.0092 -109.38253277 -0.0367090363 -0.0351593733 -0.0389931127 -0.0380572063
|
||||
1.15 -0.0026 -109.37777274 -0.0037 -109.37778038 -0.0360500383 -0.0342379637 -0.0380021894 -0.0370881786
|
||||
1.20 -0.0027 -109.36404978 -0.0037 -109.36404495 -0.0354767109 -0.0334505107 -0.0371163148 -0.0362186639
|
||||
1.25 -0.0029 -109.34438930 -0.0041 -109.34435136 -0.0349786086 -0.0327780428 -0.0363156760 -0.0354301252
|
||||
1.30 -0.0029 -109.32105758 -0.0040 -109.32101825 -0.0345460575 -0.0322036995 -0.0355815361 -0.0347048702
|
||||
1.35 -0.0031 -109.29578120 -0.0044 -109.29578721 -0.0341703192 -0.0317129451 -0.0348961610 -0.0340260131
|
||||
1.40 -0.0036 -109.26988028 -0.0051 -109.26983824 -0.0338435890 -0.0312933378 -0.0342427110 -0.0333774129
|
||||
1.45 -0.0036 -109.24422429 -0.0049 -109.24419033 -0.0335593526 -0.0309347162 -0.0336056112 -0.0327440731
|
||||
1.50 -0.0042 -109.21944030 -0.0057 -109.21944737 -0.0333122252 -0.0306287897 -0.0329707698 -0.0321123908
|
||||
1.55 -0.0044 -109.19598586 -0.0060 -109.19596161 -0.0330978723 -0.0303689229 -0.0323262086 -0.0314708118
|
||||
1.60 -0.0048 -109.17415727 -0.0065 -109.17416731 -0.0329128491 -0.0301498823 -0.0316633162 -0.0308110915
|
||||
1.65 -0.0051 -109.15424502 -0.0069 -109.15422197 -0.0327542440 -0.0299673052 -0.0309785785 -0.0301300150
|
||||
1.70 -0.0054 -109.13586583 -0.0073 -109.13598682 -0.0326195079 -0.0298175962 -0.0302754012 -0.0294311868
|
||||
1.75 -0.0054 -109.11979424 -0.0074 -109.11983961 -0.0325061147 -0.0296974278 -0.0295653513 -0.0287262214
|
||||
1.80 -0.0057 -109.10561946 -0.0077 -109.10566657 -0.0324120805 -0.0296044913 -0.0288665076 -0.0280330672
|
||||
1.85 -0.0057 -109.09344160 -0.0076 -109.09340497 -0.0323363804 -0.0295380067 -0.0282003184 -0.0273728746
|
||||
1.90 -0.0081 -109.08310604 -0.0108 -109.08303822 -0.0322798218 -0.0295000990 -0.0275867519 -0.0267652186
|
||||
1.95 -0.0083 -109.07427259 -0.0110 -109.07430377 -0.0322464851 -0.0294983689 -0.0270401740 -0.0262240662
|
||||
2.00 -0.0085 -109.06712882 -0.0113 -109.06701825 -0.0322469851 -0.0295513117 -0.0265690685 -0.0257575035
|
||||
2.05 -0.0081 -109.06106635 -0.0107 -109.06119831 -0.0323076207 -0.0296869321 -0.0261803482 -0.0253715232
|
||||
2.10 -0.0089 -109.05628605 -0.0116 -109.05632740 -0.0324688601 -0.0298684302 -0.0259718073 -0.0251221158
|
||||
2.15 -0.0088 -109.05225671 -0.0116 -109.05236507 -0.0323179080 -0.0297217920 -0.0256400080 -0.0248099254
|
||||
2.20 -0.0084 -109.04932619 -0.0113 -109.04926165 -0.0322774242 -0.0297032743 -0.0254105597 -0.0245794748
|
||||
2.25 -0.0085 -109.04682084 -0.0115 -109.04681352 -0.0322154482 -0.0296389901 -0.0252266456 -0.0243952854
|
||||
2.30 -0.0078 -109.04470892 -0.0103 -109.04473382 -0.0322607649 -0.0296677583 -0.0251454259 -0.0242828850
|
||||
2.35 -0.0079 -109.04299500 -0.0108 -109.04314177 -0.0321444253 -0.0295317810 -0.0249975448 -0.0241370144
|
||||
2.40 -0.0070 -109.04167633 -0.0100 -109.04187480 -0.0319952836 -0.0293859779 -0.0247812563 -0.0239698424
|
||||
2.45 -0.0075 -109.04081595 -0.0100 -109.04067372 -0.0319976979 -0.0294015528 -0.0247118416 -0.0238929881
|
||||
2.50 -0.0070 -109.03976479 -0.0094 -109.03975396 -0.0319794046 -0.0293751921 -0.0246603749 -0.0238340392
|
||||
2.55 -0.0074 -109.03890959 -0.0099 -109.03905998 -0.0318209568 -0.0292023620 -0.0245385173 -0.0237397961
|
||||
2.60 -0.0103 -109.03834319 -0.0135 -109.03839627 -0.0318206285 -0.0292065838 -0.0244942071 -0.0236953340
|
||||
2.65 -0.0102 -109.03810252 -0.0133 -109.03796075 -0.0318215597 -0.0292113627 -0.0244581979 -0.0236591310
|
||||
2.70 -0.0097 -109.03737461 -0.0126 -109.03748304 -0.0318238211 -0.0292168965 -0.0244291640 -0.0236298602
|
||||
2.75 -0.0095 -109.03704306 -0.0124 -109.03719247 -0.0318271053 -0.0292229457 -0.0244058223 -0.0236062500
|
||||
2.80 -0.0087 -109.03701992 -0.0114 -109.03696038 -0.0318313556 -0.0292295332 -0.0243872900 -0.0235874194
|
||||
2.85 -0.0092 -109.03669821 -0.0120 -109.03668933 -0.0318363663 -0.0292365189 -0.0243727172 -0.0235725260
|
||||
2.90 -0.0091 -109.03639470 -0.0120 -109.03640351 -0.0318420452 -0.0292438503 -0.0243614688 -0.0235609386
|
||||
2.95 -0.0089 -109.03633361 -0.0117 -109.03631287 -0.0318480513 -0.0292512315 -0.0243528127 -0.0235519369
|
||||
3.00 -0.0085 -109.03597319 -0.0112 -109.03604843 -0.0318544474 -0.0292587503 -0.0243464227 -0.0235451948
|
||||
3.20 -0.0111 -109.03548140 -0.0146 -109.03552307 -0.0318805181 -0.0292875220 -0.0243352762 -0.0235326816
|
||||
3.40 -0.0079 -109.03521609 -0.0105 -109.03519667 -0.0319036036 -0.0293113326 -0.0243358694 -0.0235321180
|
||||
3.60 -0.0066 -109.03495810 -0.0089 -109.03494743 -0.0319213669 -0.0293288311 -0.0243398045 -0.0235351910
|
||||
3.80 -0.0067 -109.03484775 -0.0090 -109.03476633 -0.0319338567 -0.0293406199 -0.0243438127 -0.0235386220
|
||||
4.00 -0.0067 -109.03471243 -0.0089 -109.03466495 -0.0319422905 -0.0293482949 -0.0243470179 -0.0235414649
|
||||
# -109.03390852 -109.16828545 -109.1753320 -109.16173342 -109.14432068
|
||||
11
Data/N2/exact-N2
Normal file
11
Data/N2/exact-N2
Normal file
@ -0,0 +1,11 @@
|
||||
1.60 -109.1967
|
||||
1.75 -109.4116
|
||||
1.90 -109.5060
|
||||
2.075 -109.5340
|
||||
2.25 -109.5156
|
||||
2.75 -109.3875
|
||||
3.50 -109.2457
|
||||
4.00 -109.2051
|
||||
5.00 -109.1781
|
||||
7.00 -109.1704
|
||||
10.00 -109.1698
|
||||
8
Data/N2/plot.plt
Normal file
8
Data/N2/plot.plt
Normal file
@ -0,0 +1,8 @@
|
||||
|
||||
set yrange [:0.1]
|
||||
plot "data_N2_avdz_cas66" u 1:($3 - -108.9739012) w l lw 3 title "FCI dz", "" u 1:($3+$9 --109.02120186 ) w l lw 3 title "FCI dz +PBE on top / density"
|
||||
replot "data_N2_avtz_cas66" u 1:($3 - -109.03390852) w l lw 3 title "FCI tz", "" u 1:($3+$9 --109.057425162 ) w l lw 3 title "FCI+PBE tz on top / density" , 'exact-N2' u ($1 * 0.529177):($2 - -109.1698) w l lw 3 smooth csplines title "Exact spline", 'exact-N2' u ($1 * 0.529177):($2 - -109.1698) w p ps 0.5 notitle
|
||||
set term eps
|
||||
set output "N2_tz_PBE_on_top_den_recap.eps"
|
||||
replot
|
||||
|
||||
51
Data/N2/plot_data.sh
Executable file
51
Data/N2/plot_data.sh
Executable file
@ -0,0 +1,51 @@
|
||||
#!/bin/bash
|
||||
|
||||
basis=dz
|
||||
atom=N
|
||||
|
||||
FCI=-108.9739012
|
||||
FCI_LDA=-109.02698261
|
||||
FCI_PBE=-109.02004929
|
||||
FCI_PBEont=-109.02337969
|
||||
FCI_PBEontden=-109.02120186
|
||||
|
||||
#FCI=-109.03390852
|
||||
#FCI_LDA=-109.05776664519999
|
||||
#FCI_PBE=-109.0534328248
|
||||
#FCI_PBEont=-109.05786915259999
|
||||
#FCI_PBEontden=-109.057425162
|
||||
|
||||
exact=-109.1698
|
||||
|
||||
|
||||
cat <<EOF > plot.plt
|
||||
plot "data_${atom}2_av${basis}_cas66" u 1:3 w l lw 3 title "FCI", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$6) w l lw 3 title "FCI+LDA", $FCI_LDA w l lw 3 title "2*(FCI ${atom} + LDA)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
|
||||
set term eps
|
||||
set output "${atom}2_${basis}_LDA.eps"
|
||||
replot
|
||||
|
||||
plot "data_${atom}2_av${basis}_cas66" u 1:3 w l lw 3 title "FCI", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$7) w l lw 3 title "FCI+PBE", $FCI_PBE w l lw 3 title "2*(FCI ${atom} + PBE)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
|
||||
set term eps
|
||||
set output "${atom}2_${basis}_PBE.eps"
|
||||
replot
|
||||
|
||||
plot "data_${atom}2_av${basis}_cas66" u 1:3 w l lw 3 title "FCI", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$8) w l lw 3 title "FCI+PBE on top", $FCI_PBEont w l lw 3 title "2*(FCI ${atom} + PBE on top)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
|
||||
set term eps
|
||||
set output "${atom}2_${basis}_PBE_on_top.eps"
|
||||
replot
|
||||
|
||||
|
||||
plot "data_${atom}2_av${basis}_cas66" u 1:3 w l lw 3 title "FCI", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$9) w l lw 3 title "FCI+PBE on top / density", $FCI_PBEontden w l lw 3 title "2*(FCI ${atom} + PBE on top / density)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline"
|
||||
set term eps
|
||||
set output "${atom}2_${basis}_PBE_on_top_den.eps"
|
||||
replot
|
||||
|
||||
set yrange [:0.1]
|
||||
plot "data_${atom}2_av${basis}_cas66" u 1:(\$3 - $FCI) w l lw 3 title "FCI", "" u 1:(\$3+\$9 -$FCI_PBEontden ) w l lw 3 title "FCI+PBE on top / density" , 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w l lw 3 smooth csplines title "Exact spline", 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w p ps 0.5 notitle
|
||||
set term eps
|
||||
set output "${atom}2_${basis}_PBE_on_top_den_vs_exact.eps"
|
||||
replot
|
||||
|
||||
EOF
|
||||
|
||||
gnuplot plot.plt
|
||||
34
Data/N2/plot_data_mix.sh
Executable file
34
Data/N2/plot_data_mix.sh
Executable file
@ -0,0 +1,34 @@
|
||||
#!/bin/bash
|
||||
|
||||
basis=DZ
|
||||
atom=N
|
||||
|
||||
cat <<EOF > plot_truncated.plt
|
||||
#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", -108.91410101 w l lw 3 title "2*(CAS ${atom} + LDA)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$6) w l lw 3 title "FCI+LDA", -109.02698261 w l lw 3 title "2*(FCI ${atom} + LDA)"
|
||||
plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$6) w l lw 3 title "FCI+LDA"
|
||||
set term eps
|
||||
set output "${atom}2_${basis}_LDA_tot.eps"
|
||||
replot
|
||||
|
||||
#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE", -108.92104742 w l lw 3 title "2*(CAS ${atom} + PBE)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$7) w l lw 3 title "FCI+PBE", -109.02004929 w l lw 3 title "2*(FCI ${atom} + PBE)"
|
||||
plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$7) w l lw 3 title "FCI+PBE"
|
||||
set term eps
|
||||
set output "${atom}2_${basis}_PBE_tot.eps"
|
||||
replot
|
||||
|
||||
#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", -108.90744369 w l lw 3 title "2*(CAS ${atom} + PBE on top)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$8) w l lw 3 title "FCI+PBE on top", -109.02337969 w l lw 3 title "2*(FCI ${atom} + PBE on top)"
|
||||
plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$8) w l lw 3 title "FCI+PBE on top"
|
||||
set term eps
|
||||
set output "${atom}2_${basis}_PBE_on_top_tot.eps"
|
||||
replot
|
||||
|
||||
|
||||
#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top", -108.89009886 w l lw 3 title "2*(CAS ${atom} + PBE on top)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$9) w l lw 3 title "FCI+PBE on top", -109.02120186 w l lw 3 title "2*(FCI ${atom} + PBE on top)"
|
||||
plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$9) w l lw 3 title "FCI+PBE on top"
|
||||
set term eps
|
||||
set output "${atom}2_${basis}_PBE_on_top_den_tot.eps"
|
||||
replot
|
||||
|
||||
EOF
|
||||
|
||||
gnuplot plot_truncated.plt
|
||||
30
Data/N2/plot_data_recap.sh
Executable file
30
Data/N2/plot_data_recap.sh
Executable file
@ -0,0 +1,30 @@
|
||||
basis=dz
|
||||
atom=N
|
||||
|
||||
FCI=-108.9739012
|
||||
FCI_LDA=-109.02698261
|
||||
FCI_PBE=-109.02004929
|
||||
FCI_PBEont=-109.02337969
|
||||
FCI_PBEontden=-109.02120186
|
||||
|
||||
tFCI=-109.03390852
|
||||
tFCI_LDA=-109.05776664519999
|
||||
tFCI_PBE=-109.0534328248
|
||||
tFCI_PBEont=-109.05786915259999
|
||||
tFCI_PBEontden=-109.057425162
|
||||
|
||||
exact=-109.1698
|
||||
|
||||
|
||||
cat <<EOF > plot.plt
|
||||
|
||||
set yrange [:0.1]
|
||||
plot "data_${atom}2_av${basis}_cas66" u 1:(\$3 - $FCI) w l lw 3 title "FCI dz", "" u 1:(\$3+\$9 -$FCI_PBEontden ) w l lw 3 title "FCI dz +PBE on top / density"
|
||||
replot "data_${atom}2_avtz_cas66" u 1:(\$3 - $tFCI) w l lw 3 title "FCI tz", "" u 1:(\$3+\$9 -$tFCI_PBEontden ) w l lw 3 title "FCI+PBE tz on top / density" , 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w l lw 3 smooth csplines title "Exact spline", 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w p ps 0.5 notitle
|
||||
set term eps
|
||||
set output "${atom}2_tz_PBE_on_top_den_recap.eps"
|
||||
replot
|
||||
|
||||
EOF
|
||||
|
||||
gnuplot plot.plt
|
||||
30
Data/N2/plot_data_truncated.sh
Executable file
30
Data/N2/plot_data_truncated.sh
Executable file
@ -0,0 +1,30 @@
|
||||
#!/bin/bash
|
||||
|
||||
basis=DZ
|
||||
atom=N
|
||||
|
||||
cat <<EOF > plot_truncated.plt
|
||||
plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", -108.91410101 w l lw 3 title "2*(CAS ${atom} + LDA)"
|
||||
set term eps
|
||||
set output "${atom}2_${basis}_LDA_truncated.eps"
|
||||
replot
|
||||
|
||||
plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE", -108.92104742 w l lw 3 title "2*(CAS ${atom} + PBE)"
|
||||
set term eps
|
||||
set output "${atom}2_${basis}_PBE_truncated.eps"
|
||||
replot
|
||||
|
||||
plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", -108.90744369 w l lw 3 title "2*(CAS ${atom} + PBE on top)"
|
||||
set term eps
|
||||
set output "${atom}2_${basis}_PBE_on_top_truncated.eps"
|
||||
replot
|
||||
|
||||
|
||||
plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top", -108.89009886 w l lw 3 title "2*(CAS ${atom} + PBE on top)"
|
||||
set term eps
|
||||
set output "${atom}2_${basis}_PBE_on_top_den_truncated.eps"
|
||||
replot
|
||||
|
||||
EOF
|
||||
|
||||
gnuplot plot_truncated.plt
|
||||
25
Data/N2/plot_truncated.plt
Normal file
25
Data/N2/plot_truncated.plt
Normal file
@ -0,0 +1,25 @@
|
||||
#plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*N CAS", "" u 1:($2+$3) w l lw 3 title "CAS+LDA", -108.91410101 w l lw 3 title "2*(CAS N + LDA)", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*N FCI", "" u 1:($3+$6) w l lw 3 title "FCI+LDA", -109.02698261 w l lw 3 title "2*(FCI N + LDA)"
|
||||
plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:($2+$3) w l lw 3 title "CAS+LDA", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:($3+$6) w l lw 3 title "FCI+LDA"
|
||||
set term eps
|
||||
set output "N2_DZ_LDA_tot.eps"
|
||||
replot
|
||||
|
||||
#plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*N CAS", "" u 1:($2+$4) w l lw 3 title "CAS+PBE", -108.92104742 w l lw 3 title "2*(CAS N + PBE)", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*N FCI", "" u 1:($3+$7) w l lw 3 title "FCI+PBE", -109.02004929 w l lw 3 title "2*(FCI N + PBE)"
|
||||
plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:($2+$4) w l lw 3 title "CAS+PBE", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:($3+$7) w l lw 3 title "FCI+PBE"
|
||||
set term eps
|
||||
set output "N2_DZ_PBE_tot.eps"
|
||||
replot
|
||||
|
||||
#plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*N CAS", "" u 1:($2+$5) w l lw 3 title "CAS+PBE on top", -108.90744369 w l lw 3 title "2*(CAS N + PBE on top)", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*N FCI", "" u 1:($3+$8) w l lw 3 title "FCI+PBE on top", -109.02337969 w l lw 3 title "2*(FCI N + PBE on top)"
|
||||
plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:($2+$5) w l lw 3 title "CAS+PBE on top", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:($3+$8) w l lw 3 title "FCI+PBE on top"
|
||||
set term eps
|
||||
set output "N2_DZ_PBE_on_top_tot.eps"
|
||||
replot
|
||||
|
||||
|
||||
#plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*N CAS", "" u 1:($2+$6) w l lw 3 title "CAS+PBE on top", -108.89009886 w l lw 3 title "2*(CAS N + PBE on top)", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*N FCI", "" u 1:($3+$9) w l lw 3 title "FCI+PBE on top", -109.02120186 w l lw 3 title "2*(FCI N + PBE on top)"
|
||||
plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:($2+$6) w l lw 3 title "CAS+PBE on top", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:($3+$9) w l lw 3 title "FCI+PBE on top"
|
||||
set term eps
|
||||
set output "N2_DZ_PBE_on_top_den_tot.eps"
|
||||
replot
|
||||
|
||||
52
Data/N2/pouet
Normal file
52
Data/N2/pouet
Normal file
@ -0,0 +1,52 @@
|
||||
0.75 -0.0014 -108.53459535 -0.0019 -108.53460076
|
||||
0.80 -0.0016 -108.84331347 -0.0023 -108.84331774
|
||||
0.85 -0.0018 -109.05628621 -0.0025 -109.05625910
|
||||
0.90 -0.0019 -109.19918120 -0.0026 -109.19915137
|
||||
0.95 -0.0020 -109.29095139 -0.0029 -109.29094214
|
||||
1.00 -0.0021 -109.34567037 -0.0030 -109.34562779
|
||||
1.05 -0.0025 -109.37357731 -0.0035 -109.37354247
|
||||
1.10 -0.0071 -109.38241439 -0.0092 -109.38253277
|
||||
1.15 -0.0026 -109.37777274 -0.0037 -109.37778038
|
||||
1.20 -0.0027 -109.36404978 -0.0037 -109.36404495
|
||||
1.25 -0.0029 -109.34438930 -0.0041 -109.34435136
|
||||
1.30 -0.0029 -109.32105758 -0.0040 -109.32101825
|
||||
1.35 -0.0031 -109.29578120 -0.0044 -109.29578721
|
||||
1.40 -0.0036 -109.26988028 -0.0051 -109.26983824
|
||||
1.45 -0.0036 -109.24422429 -0.0049 -109.24419033
|
||||
1.50 -0.0042 -109.21944030 -0.0057 -109.21944737
|
||||
1.55 -0.0044 -109.19598586 -0.0060 -109.19596161
|
||||
1.60 -0.0048 -109.17415727 -0.0065 -109.17416731
|
||||
1.65 -0.0051 -109.15424502 -0.0069 -109.15422197
|
||||
1.70 -0.0054 -109.13586583 -0.0073 -109.13598682
|
||||
1.75 -0.0054 -109.11979424 -0.0074 -109.11983961
|
||||
1.80 -0.0057 -109.10561946 -0.0077 -109.10566657
|
||||
1.85 -0.0057 -109.09344160 -0.0076 -109.09340497
|
||||
1.90 -0.0081 -109.08310604 -0.0108 -109.08303822
|
||||
1.95 -0.0083 -109.07427259 -0.0110 -109.07430377
|
||||
2.00 -0.0085 -109.06712882 -0.0113 -109.06701825
|
||||
2.05 -0.0081 -109.06106635 -0.0107 -109.06119831
|
||||
2.10 -0.0089 -109.05628605 -0.0116 -109.05632740
|
||||
2.15 -0.0088 -109.05225671 -0.0116 -109.05236507
|
||||
2.20 -0.0084 -109.04932619 -0.0113 -109.04926165
|
||||
2.25 -0.0085 -109.04682084 -0.0115 -109.04681352
|
||||
2.30 -0.0078 -109.04470892 -0.0103 -109.04473382
|
||||
2.35 -0.0079 -109.04299500 -0.0108 -109.04314177
|
||||
2.40 -0.0070 -109.04167633 -0.0100 -109.04187480
|
||||
2.45 -0.0075 -109.04081595 -0.0100 -109.04067372
|
||||
2.50 -0.0070 -109.03976479 -0.0094 -109.03975396
|
||||
2.55 -0.0074 -109.03890959 -0.0099 -109.03905998
|
||||
2.60 -0.0103 -109.03834319 -0.0135 -109.03839627
|
||||
2.65 -0.0102 -109.03810252 -0.0133 -109.03796075
|
||||
2.70 -0.0097 -109.03737461 -0.0126 -109.03748304
|
||||
2.75 -0.0095 -109.03704306 -0.0124 -109.03719247
|
||||
2.80 -0.0087 -109.03701992 -0.0114 -109.03696038
|
||||
2.85 -0.0092 -109.03669821 -0.0120 -109.03668933
|
||||
2.90 -0.0091 -109.03639470 -0.0120 -109.03640351
|
||||
2.95 -0.0089 -109.03633361 -0.0117 -109.03631287
|
||||
3.00 -0.0085 -109.03597319 -0.0112 -109.03604843
|
||||
3.20 -0.0111 -109.03548140 -0.0146 -109.03552307
|
||||
3.40 -0.0079 -109.03521609 -0.0105 -109.03519667
|
||||
3.60 -0.0066 -109.03495810 -0.0089 -109.03494743
|
||||
3.80 -0.0067 -109.03484775 -0.0090 -109.03476633
|
||||
4.00 -0.0067 -109.03471243 -0.0089 -109.03466495
|
||||
|
||||
Loading…
Reference in New Issue
Block a user