|
Main /
SiliconSI:PVDZ-X2C
recontracted with X2C 3
0 1 2 3 4 5 6 7
4 3 1 0 0 0 0 0
12 8 1 0 0 0 0 0
78860.00000000 11820.00000000 2692.00000000 763.40000000 249.60000000
90.28000000 35.29000000 14.51000000 4.05300000 1.48200000
0.25170000 0.09243000
0.00057883 0.00015533 0.00003978 0.00000000
0.00277746 0.00074111 0.00018987 0.00000000
0.01205766 0.00328510 0.00084123 0.00000000
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0.13955234 0.04112945 0.01058218 0.00000000
0.31735909 0.10136472 0.02647293 0.00000000
0.41684353 0.19676296 0.05241468 0.00000000
0.20843865 0.09902339 0.02823230 0.00000000
0.01434210 -0.53092635 -0.18010065 0.00000000
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0.00061739 -0.03258083 0.62755038 0.00000000
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315.90000000 74.42000000 23.48000000 8.48800000 3.21700000
1.22900000 0.29640000 0.08768000
0.00413460 0.00090790 0.00000000
0.03023768 0.00641608 0.00000000
0.12753249 0.02905720 0.00000000
0.32049614 0.06971318 0.00000000
0.45413197 0.11970907 0.00000000
0.27016756 0.01980195 0.00000000
0.01932262 -0.51001543 0.00000000
-0.00299232 -0.60048881 1.00000000
0.27500000
1.00000000
SI:PV(D+d)Z-X2C
recontracted with X2C 3
0 1 2 3 4 5 6 7
4 3 2 0 0 0 0 0
12 8 2 0 0 0 0 0
78860.00000000 11820.00000000 2692.00000000 763.40000000 249.60000000
90.28000000 35.29000000 14.51000000 4.05300000 1.48200000
0.25170000 0.09243000
0.00057883 0.00015533 0.00003978 0.00000000
0.00277746 0.00074111 0.00018987 0.00000000
0.01205766 0.00328510 0.00084123 0.00000000
0.04537479 0.01231406 0.00316387 0.00000000
0.13955234 0.04112945 0.01058218 0.00000000
0.31735909 0.10136472 0.02647293 0.00000000
0.41684353 0.19676296 0.05241468 0.00000000
0.20843865 0.09902339 0.02823230 0.00000000
0.01434210 -0.53092635 -0.18010065 0.00000000
-0.00201241 -0.58875454 -0.34409995 0.00000000
0.00061739 -0.03258083 0.62755038 0.00000000
-0.00027982 0.00952609 0.53306892 1.00000000
315.90000000 74.42000000 23.48000000 8.48800000 3.21700000
1.22900000 0.29640000 0.08768000
0.00413460 0.00090790 0.00000000
0.03023768 0.00641608 0.00000000
0.12753249 0.02905720 0.00000000
0.32049614 0.06971318 0.00000000
0.45413197 0.11970907 0.00000000
0.27016756 0.01980195 0.00000000
0.01932262 -0.51001543 0.00000000
-0.00299232 -0.60048881 1.00000000
1.8030000 0.2750000
1.00000000 0.00000000
0.00000000 1.00000000
SI:APVDZ-X2C
recontracted with X2C 3
0 1 2 3 4 5 6 7
5 4 2 0 0 0 0 0
13 9 2 0 0 0 0 0
78860.00000000 11820.00000000 2692.00000000 763.40000000 249.60000000
90.28000000 35.29000000 14.51000000 4.05300000 1.48200000
0.25170000 0.09243000 0.0332000
0.00057883 0.00015533 0.00003978 0.00000000 0.00000000
0.00277746 0.00074111 0.00018987 0.00000000 0.00000000
0.01205766 0.00328510 0.00084123 0.00000000 0.00000000
0.04537479 0.01231406 0.00316387 0.00000000 0.00000000
0.13955234 0.04112945 0.01058218 0.00000000 0.00000000
0.31735909 0.10136472 0.02647293 0.00000000 0.00000000
0.41684353 0.19676296 0.05241468 0.00000000 0.00000000
0.20843865 0.09902339 0.02823230 0.00000000 0.00000000
0.01434210 -0.53092635 -0.18010065 0.00000000 0.00000000
-0.00201241 -0.58875454 -0.34409995 0.00000000 0.00000000
0.00061739 -0.03258083 0.62755038 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
315.90000000 74.42000000 23.48000000 8.48800000 3.21700000
1.22900000 0.29640000 0.08768000 0.0250000
0.00413460 0.00090790 0.00000000 0.00000000
0.03023768 0.00641608 0.00000000 0.00000000
0.12753249 0.02905720 0.00000000 0.00000000
0.32049614 0.06971318 0.00000000 0.00000000
0.45413197 0.11970907 0.00000000 0.00000000
0.27016756 0.01980195 0.00000000 0.00000000
0.01932262 -0.51001543 0.00000000 0.00000000
-0.00299232 -0.60048881 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000
0.27500000 0.0823000
1.00000000 0.00000000
0.00000000 1.00000000
SI:APV(D+d)Z-X2C
recontracted with X2C 3
0 1 2 3 4 5 6 7
5 4 3 0 0 0 0 0
13 9 3 0 0 0 0 0
78860.00000000 11820.00000000 2692.00000000 763.40000000 249.60000000
90.28000000 35.29000000 14.51000000 4.05300000 1.48200000
0.25170000 0.09243000 0.0332000
0.00057883 0.00015533 0.00003978 0.00000000 0.00000000
0.00277746 0.00074111 0.00018987 0.00000000 0.00000000
0.01205766 0.00328510 0.00084123 0.00000000 0.00000000
0.04537479 0.01231406 0.00316387 0.00000000 0.00000000
0.13955234 0.04112945 0.01058218 0.00000000 0.00000000
0.31735909 0.10136472 0.02647293 0.00000000 0.00000000
0.41684353 0.19676296 0.05241468 0.00000000 0.00000000
0.20843865 0.09902339 0.02823230 0.00000000 0.00000000
0.01434210 -0.53092635 -0.18010065 0.00000000 0.00000000
-0.00201241 -0.58875454 -0.34409995 0.00000000 0.00000000
0.00061739 -0.03258083 0.62755038 0.00000000 0.00000000
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315.90000000 74.42000000 23.48000000 8.48800000 3.21700000
1.22900000 0.29640000 0.08768000 0.0250000
0.00413460 0.00090790 0.00000000 0.00000000
0.03023768 0.00641608 0.00000000 0.00000000
0.12753249 0.02905720 0.00000000 0.00000000
0.32049614 0.06971318 0.00000000 0.00000000
0.45413197 0.11970907 0.00000000 0.00000000
0.27016756 0.01980195 0.00000000 0.00000000
0.01932262 -0.51001543 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 1.00000000
1.8030000 0.2750000 0.0823000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
SI:APCVDZ-X2C
recontracted with X2C 3
0 1 2 3 4 5 6 7
6 5 3 0 0 0 0 0
14 10 3 0 0 0 0 0
78860.00000000 11820.00000000 2692.00000000 763.40000000 249.60000000
90.28000000 35.29000000 14.51000000 4.05300000 1.48200000
0.25170000 0.09243000 4.9590000 0.0332000
0.00057883 0.00015533 0.00003978 0.00000000 0.00000000 0.00000000
0.00277746 0.00074111 0.00018987 0.00000000 0.00000000 0.00000000
0.01205766 0.00328510 0.00084123 0.00000000 0.00000000 0.00000000
0.04537479 0.01231406 0.00316387 0.00000000 0.00000000 0.00000000
0.13955234 0.04112945 0.01058218 0.00000000 0.00000000 0.00000000
0.31735909 0.10136472 0.02647293 0.00000000 0.00000000 0.00000000
0.41684353 0.19676296 0.05241468 0.00000000 0.00000000 0.00000000
0.20843865 0.09902339 0.02823230 0.00000000 0.00000000 0.00000000
0.01434210 -0.53092635 -0.18010065 0.00000000 0.00000000 0.00000000
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0.00061739 -0.03258083 0.62755038 0.00000000 0.00000000 0.00000000
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315.90000000 74.42000000 23.48000000 8.48800000 3.21700000
1.22900000 0.29640000 0.08768000 1.9980000 0.0250000
0.00413460 0.00090790 0.00000000 0.00000000 0.00000000
0.03023768 0.00641608 0.00000000 0.00000000 0.00000000
0.12753249 0.02905720 0.00000000 0.00000000 0.00000000
0.32049614 0.06971318 0.00000000 0.00000000 0.00000000
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0.27500000 5.8060000 0.0823000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
SI:PCVDZ-X2C
recontracted with X2C 3
0 1 2 3 4 5 6 7
5 4 2 0 0 0 0 0
13 9 2 0 0 0 0 0
78860.00000000 11820.00000000 2692.00000000 763.40000000 249.60000000
90.28000000 35.29000000 14.51000000 4.05300000 1.48200000
0.25170000 0.09243000 4.9590000
0.00057883 0.00015533 0.00003978 0.00000000 0.00000000
0.00277746 0.00074111 0.00018987 0.00000000 0.00000000
0.01205766 0.00328510 0.00084123 0.00000000 0.00000000
0.04537479 0.01231406 0.00316387 0.00000000 0.00000000
0.13955234 0.04112945 0.01058218 0.00000000 0.00000000
0.31735909 0.10136472 0.02647293 0.00000000 0.00000000
0.41684353 0.19676296 0.05241468 0.00000000 0.00000000
0.20843865 0.09902339 0.02823230 0.00000000 0.00000000
0.01434210 -0.53092635 -0.18010065 0.00000000 0.00000000
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0.00061739 -0.03258083 0.62755038 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
315.90000000 74.42000000 23.48000000 8.48800000 3.21700000
1.22900000 0.29640000 0.08768000 1.9980000
0.00413460 0.00090790 0.00000000 0.00000000
0.03023768 0.00641608 0.00000000 0.00000000
0.12753249 0.02905720 0.00000000 0.00000000
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0.27016756 0.01980195 0.00000000 0.00000000
0.01932262 -0.51001543 0.00000000 0.00000000
-0.00299232 -0.60048881 1.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000
0.27500000 5.8060000
1.00000000 0.00000000
0.00000000 1.00000000
SI:PVTZ-X2C
recontracted with X2C 4
0 1 2 3 4 5 6 7
5 4 2 1 0 0 0 0
15 9 2 1 0 0 0 0
254900.00000000 38190.00000000 8690.00000000 2462.00000000 804.80000000
291.30000000 113.60000000 46.75000000 19.82000000 7.70800000
3.34000000 1.40200000 0.43870000 0.20700000 0.07944000
0.00020006 0.00005364 0.00201153 0.00000000 0.00000000
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0.01167368 0.00316043 -0.69338439 0.00000000 0.00000000
0.03839435 0.01055920 2.71346947 0.00000000 0.00000000
0.10922516 0.03134880 -3.93001308 0.00000000 0.00000000
0.24903975 0.07867899 3.55108873 0.00000000 0.00000000
0.38996939 0.15496868 -2.62133516 0.00000000 0.00000000
0.29989652 0.17906330 1.65963676 0.00000000 0.00000000
0.05525066 -0.08405964 -0.90325707 0.00000000 0.00000000
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0.00060262 0.00986785 0.23257052 0.00000000 0.00000000
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481.50000000 113.90000000 36.23000000 13.34000000 5.25200000
2.12000000 0.85610000 0.25280000 0.07889000
0.00208772 0.00137216 0.00000000 0.00000000
0.01580185 0.01140761 0.00000000 0.00000000
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0.00070873 0.05618418 0.00000000 1.00000000
0.15900000 0.48100000
1.00000000 0.00000000
0.00000000 1.00000000
0.33600000
1.00000000
SI:PV(T+d)Z-X2C
recontracted with X2C 4
0 1 2 3 4 5 6 7
5 4 3 1 0 0 0 0
15 9 3 1 0 0 0 0
254900.00000000 38190.00000000 8690.00000000 2462.00000000 804.80000000
291.30000000 113.60000000 46.75000000 19.82000000 7.70800000
3.34000000 1.40200000 0.43870000 0.20700000 0.07944000
0.00020006 0.00005364 0.00201153 0.00000000 0.00000000
0.00081984 0.00022007 -0.02185768 0.00000000 0.00000000
0.00322722 0.00086788 0.15889712 0.00000000 0.00000000
0.01167368 0.00316043 -0.69338439 0.00000000 0.00000000
0.03839435 0.01055920 2.71346947 0.00000000 0.00000000
0.10922516 0.03134880 -3.93001308 0.00000000 0.00000000
0.24903975 0.07867899 3.55108873 0.00000000 0.00000000
0.38996939 0.15496868 -2.62133516 0.00000000 0.00000000
0.29989652 0.17906330 1.65963676 0.00000000 0.00000000
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0.00060262 0.00986785 0.23257052 0.00000000 0.00000000
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481.50000000 113.90000000 36.23000000 13.34000000 5.25200000
2.12000000 0.85610000 0.25280000 0.07889000
0.00208772 0.00137216 0.00000000 0.00000000
0.01580185 0.01140761 0.00000000 0.00000000
0.07249550 0.04875091 0.00000000 0.00000000
0.21558218 0.17511742 0.00000000 0.00000000
0.39236263 0.27740149 0.00000000 0.00000000
0.39620108 0.26136619 0.00000000 0.00000000
0.12409508 -0.94653911 1.00000000 0.00000000
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0.00070873 0.05618418 0.00000000 1.00000000
2.3030000 0.4760000 0.1600000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
0.33600000
1.00000000
SI:APVTZ-X2C
recontracted with X2C 4
0 1 2 3 4 5 6 7
6 5 3 2 0 0 0 0
16 10 3 2 0 0 0 0
254900.00000000 38190.00000000 8690.00000000 2462.00000000 804.80000000
291.30000000 113.60000000 46.75000000 19.82000000 7.70800000
3.34000000 1.40200000 0.43870000 0.20700000 0.07944000
0.0330000
0.00020006 0.00005364 0.00201153 0.00000000 0.00000000 0.00000000
0.00081984 0.00022007 -0.02185768 0.00000000 0.00000000 0.00000000
0.00322722 0.00086788 0.15889712 0.00000000 0.00000000 0.00000000
0.01167368 0.00316043 -0.69338439 0.00000000 0.00000000 0.00000000
0.03839435 0.01055920 2.71346947 0.00000000 0.00000000 0.00000000
0.10922516 0.03134880 -3.93001308 0.00000000 0.00000000 0.00000000
0.24903975 0.07867899 3.55108873 0.00000000 0.00000000 0.00000000
0.38996939 0.15496868 -2.62133516 0.00000000 0.00000000 0.00000000
0.29989652 0.17906330 1.65963676 0.00000000 0.00000000 0.00000000
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481.50000000 113.90000000 36.23000000 13.34000000 5.25200000
2.12000000 0.85610000 0.25280000 0.07889000 0.0237000
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0.33600000 0.1250000
1.00000000 0.00000000
0.00000000 1.00000000
SI:APV(T+d)Z-X2C
recontracted with X2C 4
0 1 2 3 4 5 6 7
6 5 4 2 0 0 0 0
16 10 4 2 0 0 0 0
254900.00000000 38190.00000000 8690.00000000 2462.00000000 804.80000000
291.30000000 113.60000000 46.75000000 19.82000000 7.70800000
3.34000000 1.40200000 0.43870000 0.20700000 0.07944000
0.0330000
0.00020006 0.00005364 0.00201153 0.00000000 0.00000000 0.00000000
0.00081984 0.00022007 -0.02185768 0.00000000 0.00000000 0.00000000
0.00322722 0.00086788 0.15889712 0.00000000 0.00000000 0.00000000
0.01167368 0.00316043 -0.69338439 0.00000000 0.00000000 0.00000000
0.03839435 0.01055920 2.71346947 0.00000000 0.00000000 0.00000000
0.10922516 0.03134880 -3.93001308 0.00000000 0.00000000 0.00000000
0.24903975 0.07867899 3.55108873 0.00000000 0.00000000 0.00000000
0.38996939 0.15496868 -2.62133516 0.00000000 0.00000000 0.00000000
0.29989652 0.17906330 1.65963676 0.00000000 0.00000000 0.00000000
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0.00060262 0.00986785 0.23257052 0.00000000 0.00000000 0.00000000
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481.50000000 113.90000000 36.23000000 13.34000000 5.25200000
2.12000000 0.85610000 0.25280000 0.07889000 0.0237000
0.00208772 0.00137216 0.00000000 0.00000000 0.00000000
0.01580185 0.01140761 0.00000000 0.00000000 0.00000000
0.07249550 0.04875091 0.00000000 0.00000000 0.00000000
0.21558218 0.17511742 0.00000000 0.00000000 0.00000000
0.39236263 0.27740149 0.00000000 0.00000000 0.00000000
0.39620108 0.26136619 0.00000000 0.00000000 0.00000000
0.12409508 -0.94653911 1.00000000 0.00000000 0.00000000
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0.33600000 0.1250000
1.00000000 0.00000000
0.00000000 1.00000000
SI:PCVTZ-X2C
recontracted with X2C 4
0 1 2 3 4 5 6 7
7 6 4 2 0 0 0 0
17 11 4 2 0 0 0 0
254900.00000000 38190.00000000 8690.00000000 2462.00000000 804.80000000
291.30000000 113.60000000 46.75000000 19.82000000 7.70800000
3.34000000 1.40200000 0.43870000 0.20700000 0.07944000
9.1640000 1.6210000
0.00020006 0.00005364 0.00201153 0.00000000 0.00000000 0.00000000 0.00000000
0.00081984 0.00022007 -0.02185768 0.00000000 0.00000000 0.00000000 0.00000000
0.00322722 0.00086788 0.15889712 0.00000000 0.00000000 0.00000000 0.00000000
0.01167368 0.00316043 -0.69338439 0.00000000 0.00000000 0.00000000 0.00000000
0.03839435 0.01055920 2.71346947 0.00000000 0.00000000 0.00000000 0.00000000
0.10922516 0.03134880 -3.93001308 0.00000000 0.00000000 0.00000000 0.00000000
0.24903975 0.07867899 3.55108873 0.00000000 0.00000000 0.00000000 0.00000000
0.38996939 0.15496868 -2.62133516 0.00000000 0.00000000 0.00000000 0.00000000
0.29989652 0.17906330 1.65963676 0.00000000 0.00000000 0.00000000 0.00000000
0.05525066 -0.08405964 -0.90325707 0.00000000 0.00000000 0.00000000 0.00000000
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481.50000000 113.90000000 36.23000000 13.34000000 5.25200000
2.12000000 0.85610000 0.25280000 0.07889000 6.4580000
2.5170000
0.00208772 0.00137216 0.00000000 0.00000000 0.00000000 0.00000000
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SI:APCVTZ-X2C
recontracted with X2C 4
0 1 2 3 4 5 6 7
8 7 5 3 0 0 0 0
18 12 5 3 0 0 0 0
254900.00000000 38190.00000000 8690.00000000 2462.00000000 804.80000000
291.30000000 113.60000000 46.75000000 19.82000000 7.70800000
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SI:PVQZ-X2C
recontracted with X2C 5
0 1 2 3 4 5 6 7
6 5 3 2 1 0 0 0
16 11 3 2 1 0 0 0
513000.00000000 76820.00000000 17470.00000000 4935.00000000 1602.00000000
574.10000000 221.50000000 90.54000000 38.74000000 16.95000000
6.45200000 2.87400000 1.25000000 0.35990000 0.16990000
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1.00000000
SI:PV(Q+d)Z-X2C
recontracted with X2C 5
0 1 2 3 4 5 6 7
6 5 4 2 1 0 0 0
16 11 4 2 1 0 0 0
513000.00000000 76820.00000000 17470.00000000 4935.00000000 1602.00000000
574.10000000 221.50000000 90.54000000 38.74000000 16.95000000
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SI:APVQZ-X2C
recontracted with X2C 5
0 1 2 3 4 5 6 7
7 6 4 3 2 0 0 0
17 12 4 3 2 0 0 0
513000.00000000 76820.00000000 17470.00000000 4935.00000000 1602.00000000
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SI:APV(Q+d)Z-X2C
recontracted with X2C 5
0 1 2 3 4 5 6 7
7 6 5 3 2 0 0 0
17 12 5 3 2 0 0 0
513000.00000000 76820.00000000 17470.00000000 4935.00000000 1602.00000000
574.10000000 221.50000000 90.54000000 38.74000000 16.95000000
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SI:APCVQZ-X2C
recontracted with X2C 5
0 1 2 3 4 5 6 7
10 9 7 5 3 0 0 0
20 15 7 5 3 0 0 0
513000.00000000 76820.00000000 17470.00000000 4935.00000000 1602.00000000
574.10000000 221.50000000 90.54000000 38.74000000 16.95000000
6.45200000 2.87400000 1.25000000 0.35990000 0.16990000
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SI:PCVQZ-X2C
recontracted with X2C 5
0 1 2 3 4 5 6 7
9 8 6 4 2 0 0 0
19 14 6 4 2 0 0 0
513000.00000000 76820.00000000 17470.00000000 4935.00000000 1602.00000000
574.10000000 221.50000000 90.54000000 38.74000000 16.95000000
6.45200000 2.87400000 1.25000000 0.35990000 0.16990000
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SI:PV5Z-X2C
recontracted with X2C 6
0 1 2 3 4 5 6 7
7 6 4 3 2 1 0 0
20 12 4 3 2 1 0 0
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SI:PV(5+d)Z-X2C
recontracted with X2C 6
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7 6 5 3 2 1 0 0
20 12 5 3 2 1 0 0
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SI:APV5Z-X2C
recontracted with X2C 6
0 1 2 3 4 5 6 7
8 7 5 4 3 2 0 0
21 13 5 4 3 2 0 0
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SI:APV(5+d)Z-X2C
recontracted with X2C 6
0 1 2 3 4 5 6 7
8 7 6 4 3 2 0 0
21 13 6 4 3 2 0 0
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SI:PCV5Z-X2C
recontracted with X2C 6
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11 10 8 6 4 2 0 0
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SI:APCV5Z-X2C
recontracted with X2C 6
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12 11 9 7 5 3 0 0
21 13 9 7 5 3 0 0
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SI:PV6Z-X2C
recontracted with X2C 7
0 1 2 3 4 5 6 7
8 7 5 4 3 2 1 0
21 14 5 4 3 2 1 0
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SI:PV(6+d)Z-X2C
recontracted with X2C 7
0 1 2 3 4 5 6 7
8 7 6 4 3 2 1 0
21 14 6 4 3 2 1 0
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SI:APV6Z-X2C
recontracted with X2C 7
0 1 2 3 4 5 6 7
9 8 6 5 4 3 2 0
22 15 6 5 4 3 2 0
4465000.00000000 668500.00000000 152200.00000000 43300.00000000 14410.00000000
5394.00000000 2212.00000000 968.10000000 441.20000000 207.10000000
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SI:APV(6+d)Z-X2C
recontracted with X2C 7
0 1 2 3 4 5 6 7
9 8 7 5 4 3 2 0
22 15 7 5 4 3 2 0
4465000.00000000 668500.00000000 152200.00000000 43300.00000000 14410.00000000
5394.00000000 2212.00000000 968.10000000 441.20000000 207.10000000
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CFOUR is partially supported by the U.S. National Science Foundation.