Input for large MP4-SDTQ Job
$contrl scftyp=rhf mplevl=4 d5=.t. nprint=-5 icut=10 $end
$system timlim=72000 mwords=375 mklnp=4 nojac=100 $end
$mp4 stpair=.t. sdtq=.True. cutoff=1E-13 $end
$scf dirscf=1 $end
$guess guess=huckel $end
$DATA
Hydroxymethyl pyranose cf2: MP2/cc-pVTZ min: PCGamess 7.0
C1
O 8.0 -0.7742452475 -0.6644368912 -0.4924547116
S 9
1 61420.00000 0.9000000000E-04
2 9199.000000 0.6980000000E-03
3 2091.000000 0.3664000000E-02
4 590.9000000 0.1521800000E-01
5 192.3000000 0.5242300000E-01
6 69.32000000 0.1459210000
7 26.97000000 0.3052580000
8 11.10000000 0.3985080000
9 4.682000000 0.2169800000
S 9
1 61420.00000 -0.2000000000E-04
2 9199.000000 -0.1590000000E-03
3 2091.000000 -0.8290000000E-03
4 590.9000000 -0.3508000000E-02
5 192.3000000 -0.1215600000E-01
6 69.32000000 -0.3626100000E-01
7 26.97000000 -0.8299200000E-01
8 11.10000000 -0.1520900000
9 4.682000000 -0.1153310000
S 1
1 1.428000000 1.000000000
S 1
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S 1
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P 3
1 63.42000000 0.6044000000E-02
2 14.66000000 0.4179900000E-01
3 4.459000000 0.1611430000
P 1
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P 1
1 0.5302000000 1.000000000
P 1
1 0.1750000000 1.000000000
D 1
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D 1
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D 1
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F 1
1 2.666000000 1.000000000
F 1
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G 1
1 1.846000000 1.000000000
O 8.0 -0.9957751776 -0.779400781 2.237615205
S 9
1 61420.00000 0.9000000000E-04
2 9199.000000 0.6980000000E-03
3 2091.000000 0.3664000000E-02
4 590.9000000 0.1521800000E-01
5 192.3000000 0.5242300000E-01
6 69.32000000 0.1459210000
7 26.97000000 0.3052580000
8 11.10000000 0.3985080000
9 4.682000000 0.2169800000
S 9
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3 2091.000000 -0.8290000000E-03
4 590.9000000 -0.3508000000E-02
5 192.3000000 -0.1215600000E-01
6 69.32000000 -0.3626100000E-01
7 26.97000000 -0.8299200000E-01
8 11.10000000 -0.1520900000
9 4.682000000 -0.1153310000
S 1
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S 1
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S 1
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P 3
1 63.42000000 0.6044000000E-02
2 14.66000000 0.4179900000E-01
3 4.459000000 0.1611430000
P 1
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P 1
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P 1
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D 1
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D 1
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D 1
1 0.4440000000 1.000000000
F 1
1 2.666000000 1.000000000
F 1
1 0.8590000000 1.000000000
G 1
1 1.846000000 1.000000000
C 6.0 0.4284485973 -0.6817114524 0.2770362074
S 9
1 33980.00000 0.9100000000E-04
2 5089.000000 0.7040000000E-03
3 1157.000000 0.3693000000E-02
4 326.6000000 0.1536000000E-01
5 106.1000000 0.5292900000E-01
6 38.11000000 0.1470430000
7 14.75000000 0.3056310000
8 6.035000000 0.3993450000
9 2.530000000 0.2170510000
S 9
1 33980.00000 -0.1900000000E-04
2 5089.000000 -0.1510000000E-03
3 1157.000000 -0.7850000000E-03
4 326.6000000 -0.3324000000E-02
5 106.1000000 -0.1151200000E-01
6 38.11000000 -0.3416000000E-01
7 14.75000000 -0.7717300000E-01
8 6.035000000 -0.1414930000
9 2.530000000 -0.1180190000
S 1
1 0.7355000000 1.000000000
S 1
1 0.2905000000 1.000000000
S 1
1 0.1111000000 1.000000000
P 3
1 34.51000000 0.5378000000E-02
2 7.915000000 0.3613200000E-01
3 2.368000000 0.1424930000
P 1
1 0.8132000000 1.000000000
P 1
1 0.2890000000 1.000000000
P 1
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D 1
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D 1
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D 1
1 0.2280000000 1.000000000
F 1
1 1.419000000 1.000000000
F 1
1 0.4850000000 1.000000000
G 1
1 1.011000000 1.000000000
C 6.0 0.0633463866 -1.4207800131 1.5493502592
S 9
1 33980.00000 0.9100000000E-04
2 5089.000000 0.7040000000E-03
3 1157.000000 0.3693000000E-02
4 326.6000000 0.1536000000E-01
5 106.1000000 0.5292900000E-01
6 38.11000000 0.1470430000
7 14.75000000 0.3056310000
8 6.035000000 0.3993450000
9 2.530000000 0.2170510000
S 9
1 33980.00000 -0.1900000000E-04
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3 1157.000000 -0.7850000000E-03
4 326.6000000 -0.3324000000E-02
5 106.1000000 -0.1151200000E-01
6 38.11000000 -0.3416000000E-01
7 14.75000000 -0.7717300000E-01
8 6.035000000 -0.1414930000
9 2.530000000 -0.1180190000
S 1
1 0.7355000000 1.000000000
S 1
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S 1
1 0.1111000000 1.000000000
P 3
1 34.51000000 0.5378000000E-02
2 7.915000000 0.3613200000E-01
3 2.368000000 0.1424930000
P 1
1 0.8132000000 1.000000000
P 1
1 0.2890000000 1.000000000
P 1
1 0.1007000000 1.000000000
D 1
1 1.848000000 1.000000000
D 1
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D 1
1 0.2280000000 1.000000000
F 1
1 1.419000000 1.000000000
F 1
1 0.4850000000 1.000000000
G 1
1 1.011000000 1.000000000
C 6.0 0.9385305274 0.7282638265 0.5283880396
S 9
1 33980.00000 0.9100000000E-04
2 5089.000000 0.7040000000E-03
3 1157.000000 0.3693000000E-02
4 326.6000000 0.1536000000E-01
5 106.1000000 0.5292900000E-01
6 38.11000000 0.1470430000
7 14.75000000 0.3056310000
8 6.035000000 0.3993450000
9 2.530000000 0.2170510000
S 9
1 33980.00000 -0.1900000000E-04
2 5089.000000 -0.1510000000E-03
3 1157.000000 -0.7850000000E-03
4 326.6000000 -0.3324000000E-02
5 106.1000000 -0.1151200000E-01
6 38.11000000 -0.3416000000E-01
7 14.75000000 -0.7717300000E-01
8 6.035000000 -0.1414930000
9 2.530000000 -0.1180190000
S 1
1 0.7355000000 1.000000000
S 1
1 0.2905000000 1.000000000
S 1
1 0.1111000000 1.000000000
P 3
1 34.51000000 0.5378000000E-02
2 7.915000000 0.3613200000E-01
3 2.368000000 0.1424930000
P 1
1 0.8132000000 1.000000000
P 1
1 0.2890000000 1.000000000
P 1
1 0.1007000000 1.000000000
D 1
1 1.848000000 1.000000000
D 1
1 0.6490000000 1.000000000
D 1
1 0.2280000000 1.000000000
F 1
1 1.419000000 1.000000000
F 1
1 0.4850000000 1.000000000
G 1
1 1.011000000 1.000000000
C 6.0 1.1276671626 1.4737543805 -0.7888753711
S 9
1 33980.00000 0.9100000000E-04
2 5089.000000 0.7040000000E-03
3 1157.000000 0.3693000000E-02
4 326.6000000 0.1536000000E-01
5 106.1000000 0.5292900000E-01
6 38.11000000 0.1470430000
7 14.75000000 0.3056310000
8 6.035000000 0.3993450000
9 2.530000000 0.2170510000
S 9
1 33980.00000 -0.1900000000E-04
2 5089.000000 -0.1510000000E-03
3 1157.000000 -0.7850000000E-03
4 326.6000000 -0.3324000000E-02
5 106.1000000 -0.1151200000E-01
6 38.11000000 -0.3416000000E-01
7 14.75000000 -0.7717300000E-01
8 6.035000000 -0.1414930000
9 2.530000000 -0.1180190000
S 1
1 0.7355000000 1.000000000
S 1
1 0.2905000000 1.000000000
S 1
1 0.1111000000 1.000000000
P 3
1 34.51000000 0.5378000000E-02
2 7.915000000 0.3613200000E-01
3 2.368000000 0.1424930000
P 1
1 0.8132000000 1.000000000
P 1
1 0.2890000000 1.000000000
P 1
1 0.1007000000 1.000000000
D 1
1 1.848000000 1.000000000
D 1
1 0.6490000000 1.000000000
D 1
1 0.2280000000 1.000000000
F 1
1 1.419000000 1.000000000
F 1
1 0.4850000000 1.000000000
G 1
1 1.011000000 1.000000000
C 6.0 -0.158369195 1.4081552092 -1.6050006007
S 9
1 33980.00000 0.9100000000E-04
2 5089.000000 0.7040000000E-03
3 1157.000000 0.3693000000E-02
4 326.6000000 0.1536000000E-01
5 106.1000000 0.5292900000E-01
6 38.11000000 0.1470430000
7 14.75000000 0.3056310000
8 6.035000000 0.3993450000
9 2.530000000 0.2170510000
S 9
1 33980.00000 -0.1900000000E-04
2 5089.000000 -0.1510000000E-03
3 1157.000000 -0.7850000000E-03
4 326.6000000 -0.3324000000E-02
5 106.1000000 -0.1151200000E-01
6 38.11000000 -0.3416000000E-01
7 14.75000000 -0.7717300000E-01
8 6.035000000 -0.1414930000
9 2.530000000 -0.1180190000
S 1
1 0.7355000000 1.000000000
S 1
1 0.2905000000 1.000000000
S 1
1 0.1111000000 1.000000000
P 3
1 34.51000000 0.5378000000E-02
2 7.915000000 0.3613200000E-01
3 2.368000000 0.1424930000
P 1
1 0.8132000000 1.000000000
P 1
1 0.2890000000 1.000000000
P 1
1 0.1007000000 1.000000000
D 1
1 1.848000000 1.000000000
D 1
1 0.6490000000 1.000000000
D 1
1 0.2280000000 1.000000000
F 1
1 1.419000000 1.000000000
F 1
1 0.4850000000 1.000000000
G 1
1 1.011000000 1.000000000
C 6.0 -0.5919389845 -0.0383082982 -1.7559365452
S 9
1 33980.00000 0.9100000000E-04
2 5089.000000 0.7040000000E-03
3 1157.000000 0.3693000000E-02
4 326.6000000 0.1536000000E-01
5 106.1000000 0.5292900000E-01
6 38.11000000 0.1470430000
7 14.75000000 0.3056310000
8 6.035000000 0.3993450000
9 2.530000000 0.2170510000
S 9
1 33980.00000 -0.1900000000E-04
2 5089.000000 -0.1510000000E-03
3 1157.000000 -0.7850000000E-03
4 326.6000000 -0.3324000000E-02
5 106.1000000 -0.1151200000E-01
6 38.11000000 -0.3416000000E-01
7 14.75000000 -0.7717300000E-01
8 6.035000000 -0.1414930000
9 2.530000000 -0.1180190000
S 1
1 0.7355000000 1.000000000
S 1
1 0.2905000000 1.000000000
S 1
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P 3
1 34.51000000 0.5378000000E-02
2 7.915000000 0.3613200000E-01
3 2.368000000 0.1424930000
P 1
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1 0.2890000000 1.000000000
P 1
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D 1
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D 1
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D 1
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F 1
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F 1
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G 1
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H 1.0 -1.6826126515 -0.6489404648 1.573341849
S 3
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2 12.41000000 0.1534300000E-01
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S 1
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P 1
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D 1
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D 1
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H 1.0 1.1913830567 -1.2579854979 -0.2664843616
S 3
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P 1
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D 1
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D 1
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H 1.0 0.2126795503 1.2451260487 1.1572175873
S 3
1 82.64000000 0.2006000000E-02
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H 1.0 1.877469253 0.6734353495 1.0824277463
S 3
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S 3
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H 1.0 1.9368044828 1.0068274098 -1.3578499342
S 3
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H 1.0 -0.9499123807 1.9617247779 -1.0963195309
S 3
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S 3
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H 1.0 -1.5461792766 -0.1211502362 -2.2720489532
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H 1.0 0.1598092513 -0.5944847716 -2.3311626698
S 3
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D 1
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H 1.0 -0.2012303718 -2.4508825378 1.2948463736
S 3
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D 1
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H 1.0 0.9173760398 -1.4393750894 2.2246885531
S 3
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$end