CVXZ
This commit is contained in:
parent
037daa63d1
commit
10382daca6
42
G09/Small_core/Atoms/cv5z/Be.inp
Normal file
42
G09/Small_core/Atoms/cv5z/Be.inp
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@ -0,0 +1,42 @@
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#p ROCCSD(T) GEN pop=full gfprint
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G2
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0,1
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Be
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Be 0
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S 8 1.00
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2940.0000000 0.0006800
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441.2000000 0.0052360
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100.5000000 0.0266060
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28.4300000 0.0999930
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9.1690000 0.2697020
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3.1960000 0.4514690
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1.1590000 0.2950740
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0.1811000 0.0125870
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S 8 1.00
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2940.0000000 -0.0001230
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441.2000000 -0.0009660
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100.5000000 -0.0048310
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28.4300000 -0.0193140
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9.1690000 -0.0532800
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3.1960000 -0.1207230
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1.1590000 -0.1334350
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0.1811000 0.5307670
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S 1 1.00
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0.0589000 1.0000000
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S 1 1.00
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1.8600000 1.0000000
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P 3 1.00
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3.6190000 0.0291110
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0.7110000 0.1693650
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0.1951000 0.5134580
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P 1 1.00
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0.0601800 1.0000000
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P 1 1.00
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6.1630000 1.0000000
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D 1 1.00
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0.2380000 1.0000000
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****
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42
G09/Small_core/Atoms/cv5z/Li.inp
Normal file
42
G09/Small_core/Atoms/cv5z/Li.inp
Normal file
@ -0,0 +1,42 @@
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#p ROCCSD(T) GEN pop=full gfprint
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G2
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0,2
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Li
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Li 0
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S 8 1.00
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1469.0000000 0.0007660
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220.5000000 0.0058920
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50.2600000 0.0296710
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14.2400000 0.1091800
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4.5810000 0.2827890
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1.5800000 0.4531230
|
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0.5640000 0.2747740
|
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0.0734500 0.0097510
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S 8 1.00
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1469.0000000 -0.0001200
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220.5000000 -0.0009230
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50.2600000 -0.0046890
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14.2400000 -0.0176820
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4.5810000 -0.0489020
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1.5800000 -0.0960090
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0.5640000 -0.1363800
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0.0734500 0.5751020
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S 1 1.00
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0.0280500 1.0000000
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S 1 1.00
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0.9060000 1.0000000
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P 3 1.00
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1.5340000 0.0227840
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0.2749000 0.1391070
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0.0736200 0.5003750
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P 1 1.00
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0.0240300 1.0000000
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P 1 1.00
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3.2420000 1.0000000
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D 1 1.00
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0.1239000 1.0000000
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****
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147
G09/Small_core/Atoms/cv5z/Na.inp
Normal file
147
G09/Small_core/Atoms/cv5z/Na.inp
Normal file
@ -0,0 +1,147 @@
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#p ROCCSD(T) GEN pop=full gfprint
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G2
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0,2
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Na
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Na 0
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S 15 1.00
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1224000.0000000 0.00000500
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183200.0000000 0.00003700
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41700.0000000 0.00019600
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11810.0000000 0.00082700
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3853.0000000 0.00300300
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1391.0000000 0.00970300
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542.5000000 0.02823400
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224.9000000 0.07320600
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97.9300000 0.16289700
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44.3100000 0.28870800
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20.6500000 0.34682900
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9.7290000 0.20686500
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4.2280000 0.03280100
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1.9690000 -0.00064800
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0.8890000 0.00145900
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S 15 1.00
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1224000.0000000 -0.00000100
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183200.0000000 -0.00000900
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41700.0000000 -0.00004800
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11810.0000000 -0.00020200
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3853.0000000 -0.00073600
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1391.0000000 -0.00238700
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542.5000000 -0.00705000
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224.9000000 -0.01878600
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97.9300000 -0.04461500
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44.3100000 -0.08977400
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20.6500000 -0.14294000
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9.7290000 -0.12431500
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4.2280000 0.09996500
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1.9690000 0.41708000
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0.8890000 0.47512300
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S 14 1.00
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183200.0000000 0.00000100
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41700.0000000 0.00000700
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11810.0000000 0.00003000
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3853.0000000 0.00011100
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1391.0000000 0.00035900
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542.5000000 0.00106300
|
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224.9000000 0.00282700
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97.9300000 0.00676700
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44.3100000 0.01364800
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20.6500000 0.02228100
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9.7290000 0.01960100
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4.2280000 -0.01677100
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1.9690000 -0.07737300
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0.8890000 -0.11350100
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S 1 1.00
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0.3964000 1.0000000
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S 1 1.00
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0.0699300 1.0000000
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S 1 1.00
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0.0328900 1.0000000
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S 1 1.00
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0.0161200 1.0000000
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S 1 1.00
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157.4890000 1.0000000
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S 1 1.00
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27.9270000 1.0000000
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S 1 1.00
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4.9520000 1.0000000
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S 1 1.00
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0.8780000 1.0000000
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P 8 1.00
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413.4000000 0.00090800
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97.9800000 0.00741800
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31.3700000 0.03574600
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11.6200000 0.11852000
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4.6710000 0.26140300
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1.9180000 0.37839500
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0.7775000 0.33463200
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0.3013000 0.12684400
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P 8 1.00
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413.4000000 -0.00009000
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97.9800000 -0.00073900
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31.3700000 -0.00357300
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11.6200000 -0.01201400
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4.6710000 -0.02671800
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1.9180000 -0.03927500
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0.7775000 -0.03760800
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0.3013000 -0.04332300
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P 1 1.00
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0.2275000 1.0000000
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P 1 1.00
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0.0752700 1.0000000
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P 1 1.00
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0.0312600 1.0000000
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P 1 1.00
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0.0134200 1.0000000
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P 1 1.00
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9.8690000 1.0000000
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P 1 1.00
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4.4140000 1.0000000
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P 1 1.00
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1.9740000 1.0000000
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P 1 1.00
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0.8830000 1.0000000
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D 1 1.00
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0.2734000 1.0000000
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D 1 1.00
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0.1538000 1.0000000
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D 1 1.00
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0.0865000 1.0000000
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D 1 1.00
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0.0487000 1.0000000
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D 1 1.00
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14.4010000 1.0000000
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D 1 1.00
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6.1840000 1.0000000
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D 1 1.00
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2.6560000 1.0000000
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D 1 1.00
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1.1400000 1.0000000
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F 1 1.00
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0.4000000 1.0000000
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F 1 1.00
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0.1912000 1.0000000
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F 1 1.00
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0.1036000 1.0000000
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F 1 1.00
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10.5240000 1.0000000
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F 1 1.00
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4.4050000 1.0000000
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F 1 1.00
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1.8440000 1.0000000
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G 1 1.00
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0.4250000 1.0000000
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G 1 1.00
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0.1722000 1.0000000
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G 1 1.00
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7.3260000 1.0000000
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G 1 1.00
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2.7270000 1.0000000
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H 1 1.00
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0.2000000 1.0000000
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H 1 1.00
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5.1330000 1.0000000
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****
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10
G09/Small_core/Atoms/cv5z/run_g09.sh
Executable file
10
G09/Small_core/Atoms/cv5z/run_g09.sh
Executable file
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#! /bin/bash
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#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
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module load g09/d01
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for INP in $( ls *.inp ); do
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MOL=${INP%.*}
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g09 ${MOL}.inp ${MOL}.out
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done
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42
G09/Small_core/Atoms/cvdz/Be.inp
Normal file
42
G09/Small_core/Atoms/cvdz/Be.inp
Normal file
@ -0,0 +1,42 @@
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#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
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G2
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0,1
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Be
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Be 0
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S 8 1.00
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2940.0000000 0.0006800
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||||
441.2000000 0.0052360
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||||
100.5000000 0.0266060
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||||
28.4300000 0.0999930
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||||
9.1690000 0.2697020
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||||
3.1960000 0.4514690
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||||
1.1590000 0.2950740
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||||
0.1811000 0.0125870
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||||
S 8 1.00
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||||
2940.0000000 -0.0001230
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||||
441.2000000 -0.0009660
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100.5000000 -0.0048310
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||||
28.4300000 -0.0193140
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||||
9.1690000 -0.0532800
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3.1960000 -0.1207230
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||||
1.1590000 -0.1334350
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||||
0.1811000 0.5307670
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||||
S 1 1.00
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||||
0.0589000 1.0000000
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||||
S 1 1.00
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1.8600000 1.0000000
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||||
P 3 1.00
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||||
3.6190000 0.0291110
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||||
0.7110000 0.1693650
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0.1951000 0.5134580
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P 1 1.00
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||||
0.0601800 1.0000000
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||||
P 1 1.00
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||||
6.1630000 1.0000000
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||||
D 1 1.00
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||||
0.2380000 1.0000000
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||||
****
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905
G09/Small_core/Atoms/cvdz/Be.out
Normal file
905
G09/Small_core/Atoms/cvdz/Be.out
Normal file
@ -0,0 +1,905 @@
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Entering Gaussian System, Link 0=g09
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Input=Be.inp
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Output=Be.out
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Initial command:
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||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44024/Gau-35597.inp" -scrdir="/mnt/beegfs/tmpdir/44024/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35598.
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||||
|
||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||
Gaussian, Inc. All Rights Reserved.
|
||||
|
||||
This is part of the Gaussian(R) 09 program. It is based on
|
||||
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||||
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||||
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||||
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||||
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||||
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||||
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||||
University), and the Gaussian 82(TM) system (copyright 1983,
|
||||
Carnegie Mellon University). Gaussian is a federally registered
|
||||
trademark of Gaussian, Inc.
|
||||
|
||||
This software contains proprietary and confidential information,
|
||||
including trade secrets, belonging to Gaussian, Inc.
|
||||
|
||||
This software is provided under written license and may be
|
||||
used, copied, transmitted, or stored only in accord with that
|
||||
written license.
|
||||
|
||||
The following legend is applicable only to US Government
|
||||
contracts under FAR:
|
||||
|
||||
RESTRICTED RIGHTS LEGEND
|
||||
|
||||
Use, reproduction and disclosure by the US Government is
|
||||
subject to restrictions as set forth in subparagraphs (a)
|
||||
and (c) of the Commercial Computer Software - Restricted
|
||||
Rights clause in FAR 52.227-19.
|
||||
|
||||
Gaussian, Inc.
|
||||
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||||
|
||||
|
||||
---------------------------------------------------------------
|
||||
Warning -- This program may not be used in any manner that
|
||||
competes with the business of Gaussian, Inc. or will provide
|
||||
assistance to any competitor of Gaussian, Inc. The licensee
|
||||
of this program is prohibited from giving any competitor of
|
||||
Gaussian, Inc. access to this program. By using this program,
|
||||
the user acknowledges that Gaussian, Inc. is engaged in the
|
||||
business of creating and licensing software in the field of
|
||||
computational chemistry and represents and warrants to the
|
||||
licensee that it is not a competitor of Gaussian, Inc. and that
|
||||
it will not use this program in any manner prohibited above.
|
||||
---------------------------------------------------------------
|
||||
|
||||
|
||||
Cite this work as:
|
||||
Gaussian 09, Revision D.01,
|
||||
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||||
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||||
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||||
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||||
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||||
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||||
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||||
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||||
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||||
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||||
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||||
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||||
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||||
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||||
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
||||
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
||||
|
||||
******************************************
|
||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||
9-Apr-2019
|
||||
******************************************
|
||||
---------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
|
||||
---------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Tue Apr 9 11:12:32 2019, MaxMem= 0 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 1
|
||||
Be
|
||||
|
||||
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||
NMic= 0 NMicF= 0.
|
||||
Isotopes and Nuclear Properties:
|
||||
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||
in nuclear magnetons)
|
||||
|
||||
Atom 1
|
||||
IAtWgt= 9
|
||||
AtmWgt= 9.0121825
|
||||
NucSpn= 3
|
||||
AtZEff= 0.0000000
|
||||
NQMom= 5.2880000
|
||||
NMagM= -1.1779000
|
||||
AtZNuc= 4.0000000
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||||
Leave Link 101 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 4 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry Be
|
||||
Framework group OH[O(Be)]
|
||||
Deg. of freedom 0
|
||||
Full point group OH NOp 48
|
||||
Largest Abelian subgroup D2H NOp 8
|
||||
Largest concise Abelian subgroup C1 NOp 1
|
||||
Standard orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 4 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
General basis read from cards: (5D, 7F)
|
||||
Centers: 1
|
||||
S 8 1.00
|
||||
Exponent= 2.9400000000D+03 Coefficients= 6.8000000000D-04
|
||||
Exponent= 4.4120000000D+02 Coefficients= 5.2360000000D-03
|
||||
Exponent= 1.0050000000D+02 Coefficients= 2.6606000000D-02
|
||||
Exponent= 2.8430000000D+01 Coefficients= 9.9993000000D-02
|
||||
Exponent= 9.1690000000D+00 Coefficients= 2.6970200000D-01
|
||||
Exponent= 3.1960000000D+00 Coefficients= 4.5146900000D-01
|
||||
Exponent= 1.1590000000D+00 Coefficients= 2.9507400000D-01
|
||||
Exponent= 1.8110000000D-01 Coefficients= 1.2587000000D-02
|
||||
S 8 1.00
|
||||
Exponent= 2.9400000000D+03 Coefficients= -1.2300000000D-04
|
||||
Exponent= 4.4120000000D+02 Coefficients= -9.6600000000D-04
|
||||
Exponent= 1.0050000000D+02 Coefficients= -4.8310000000D-03
|
||||
Exponent= 2.8430000000D+01 Coefficients= -1.9314000000D-02
|
||||
Exponent= 9.1690000000D+00 Coefficients= -5.3280000000D-02
|
||||
Exponent= 3.1960000000D+00 Coefficients= -1.2072300000D-01
|
||||
Exponent= 1.1590000000D+00 Coefficients= -1.3343500000D-01
|
||||
Exponent= 1.8110000000D-01 Coefficients= 5.3076700000D-01
|
||||
S 1 1.00
|
||||
Exponent= 5.8900000000D-02 Coefficients= 1.0000000000D+00
|
||||
S 1 1.00
|
||||
Exponent= 1.8600000000D+00 Coefficients= 1.0000000000D+00
|
||||
P 3 1.00
|
||||
Exponent= 3.6190000000D+00 Coefficients= 2.9111000000D-02
|
||||
Exponent= 7.1100000000D-01 Coefficients= 1.6936500000D-01
|
||||
Exponent= 1.9510000000D-01 Coefficients= 5.1345800000D-01
|
||||
P 1 1.00
|
||||
Exponent= 6.0180000000D-02 Coefficients= 1.0000000000D+00
|
||||
P 1 1.00
|
||||
Exponent= 6.1630000000D+00 Coefficients= 1.0000000000D+00
|
||||
D 1 1.00
|
||||
Exponent= 2.3800000000D-01 Coefficients= 1.0000000000D+00
|
||||
****
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 2 primitive shells out of 24 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2940000000D+04 0.6808458737D-03
|
||||
0.4412000000D+03 0.5242960077D-02
|
||||
0.1005000000D+03 0.2663953212D-01
|
||||
0.2843000000D+02 0.1001463950D+00
|
||||
0.9169000000D+01 0.2701437812D+00
|
||||
0.3196000000D+01 0.4529540905D+00
|
||||
0.1159000000D+01 0.2973339273D+00
|
||||
Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2940000000D+04 0.5041655189D-05
|
||||
0.1005000000D+03 0.1593778144D-03
|
||||
0.2843000000D+02 -0.1778962862D-02
|
||||
0.9169000000D+01 -0.7234511580D-02
|
||||
0.3196000000D+01 -0.7688272080D-01
|
||||
0.1159000000D+01 -0.1622588292D+00
|
||||
0.1811000000D+00 0.1094969306D+01
|
||||
Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.5890000000D-01 0.1000000000D+01
|
||||
Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1860000000D+01 0.1000000000D+01
|
||||
Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3619000000D+01 0.4556067900D-01
|
||||
0.7110000000D+00 0.2650676513D+00
|
||||
0.1951000000D+00 0.8035964108D+00
|
||||
Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||
0.6018000000D-01 0.1000000000D+01
|
||||
Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||
0.6163000000D+01 0.1000000000D+01
|
||||
Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2380000000D+00 0.1000000000D+01
|
||||
There are 7 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 6 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 3 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 3 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 3 symmetry adapted basis functions of B3U symmetry.
|
||||
18 basis functions, 37 primitive gaussians, 19 cartesian basis functions
|
||||
2 alpha electrons 2 beta electrons
|
||||
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||
Integral buffers will be 131072 words long.
|
||||
Raffenetti 2 integral format.
|
||||
Two-electron integral symmetry is turned on.
|
||||
Leave Link 301 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 18 RedAO= T EigKep= 1.96D-01 NBF= 6 1 1 1 0 3 3 3
|
||||
NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
|
||||
Leave Link 302 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Tue Apr 9 11:12:33 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||||
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
Harris En= -14.5133327833806
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
||||
(EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U)
|
||||
The electronic state of the initial guess is 1-A1G.
|
||||
Leave Link 401 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=865729.
|
||||
IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
|
||||
LenX= 33527168 LenY= 33526286
|
||||
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||||
Requested convergence on MAX density matrix=1.00D-06.
|
||||
Requested convergence on energy=1.00D-06.
|
||||
No special actions if energy rises.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -14.5684543624696
|
||||
DIIS: error= 5.10D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -14.5684543624696 IErMin= 1 ErrMin= 5.10D-02
|
||||
ErrMax= 5.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 1.63D-02
|
||||
IDIUse=3 WtCom= 4.90D-01 WtEn= 5.10D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.379 Goal= None Shift= 0.000
|
||||
GapD= 0.379 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=4.14D-03 MaxDP=4.26D-02 OVMax= 1.24D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -14.5703392362616 Delta-E= -0.001884873792 Rises=F Damp=T
|
||||
DIIS: error= 2.67D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -14.5703392362616 IErMin= 2 ErrMin= 2.67D-02
|
||||
ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-03 BMatP= 1.63D-02
|
||||
IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01
|
||||
Coeff-Com: -0.109D+01 0.209D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.800D+00 0.180D+01
|
||||
Gap= 0.367 Goal= None Shift= 0.000
|
||||
RMSDP=2.35D-03 MaxDP=2.26D-02 DE=-1.88D-03 OVMax= 1.87D-03
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -14.5723373468551 Delta-E= -0.001998110593 Rises=F Damp=F
|
||||
DIIS: error= 3.37D-04 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -14.5723373468551 IErMin= 3 ErrMin= 3.37D-04
|
||||
ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-07 BMatP= 4.45D-03
|
||||
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03
|
||||
Coeff-Com: 0.273D+00-0.538D+00 0.127D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.272D+00-0.536D+00 0.126D+01
|
||||
Gap= 0.367 Goal= None Shift= 0.000
|
||||
RMSDP=1.16D-04 MaxDP=1.44D-03 DE=-2.00D-03 OVMax= 7.51D-04
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -14.5723381970712 Delta-E= -0.000000850216 Rises=F Damp=F
|
||||
DIIS: error= 1.53D-05 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -14.5723381970712 IErMin= 4 ErrMin= 1.53D-05
|
||||
ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 9.14D-07
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.599D-01 0.119D+00-0.316D+00 0.126D+01
|
||||
Coeff: -0.599D-01 0.119D+00-0.316D+00 0.126D+01
|
||||
Gap= 0.367 Goal= None Shift= 0.000
|
||||
RMSDP=1.34D-05 MaxDP=1.79D-04 DE=-8.50D-07 OVMax= 9.47D-05
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -14.5723382052565 Delta-E= -0.000000008185 Rises=F Damp=F
|
||||
DIIS: error= 3.08D-07 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -14.5723382052565 IErMin= 5 ErrMin= 3.08D-07
|
||||
ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-13 BMatP= 1.86D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.154D-02-0.306D-02 0.810D-02-0.480D-01 0.104D+01
|
||||
Coeff: 0.154D-02-0.306D-02 0.810D-02-0.480D-01 0.104D+01
|
||||
Gap= 0.367 Goal= None Shift= 0.000
|
||||
RMSDP=2.33D-07 MaxDP=3.11D-06 DE=-8.19D-09 OVMax= 1.64D-06
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -14.5723382052589 Delta-E= -0.000000000002 Rises=F Damp=F
|
||||
DIIS: error= 4.06D-09 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -14.5723382052589 IErMin= 6 ErrMin= 4.06D-09
|
||||
ErrMax= 4.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-16 BMatP= 6.22D-13
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.264D-06-0.519D-06 0.116D-04 0.522D-03-0.352D-01 0.103D+01
|
||||
Coeff: 0.264D-06-0.519D-06 0.116D-04 0.522D-03-0.352D-01 0.103D+01
|
||||
Gap= 0.367 Goal= None Shift= 0.000
|
||||
RMSDP=5.33D-10 MaxDP=4.61D-09 DE=-2.43D-12 OVMax= 2.33D-09
|
||||
|
||||
SCF Done: E(ROHF) = -14.5723382053 A.U. after 6 cycles
|
||||
NFock= 6 Conv=0.53D-09 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 1.457172996179D+01 PE=-3.363318202999D+01 EE= 4.489113862939D+00
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.0000, after 0.0000
|
||||
Leave Link 502 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||
Windowed orbitals will be sorted by symmetry type.
|
||||
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
||||
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||
Range of M.O.s used for correlation: 1 18
|
||||
NBasis= 18 NAE= 2 NBE= 2 NFC= 0 NFV= 0
|
||||
NROrb= 18 NOA= 2 NOB= 2 NVA= 16 NVB= 16
|
||||
Singles contribution to E2= -0.3331320325D-23
|
||||
Leave Link 801 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 2 LenV= 33384051
|
||||
LASXX= 736 LTotXX= 736 LenRXX= 736
|
||||
LTotAB= 990 MaxLAS= 6840 LenRXY= 6840
|
||||
NonZer= 7704 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 728472
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 Pass 1: I= 1 to 2.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
ModeAB= 2 MOrb= 2 LenV= 33384051
|
||||
LASXX= 736 LTotXX= 736 LenRXX= 736
|
||||
LTotAB= 749 MaxLAS= 6840 LenRXY= 6840
|
||||
NonZer= 7704 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 728472
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=2 Pass 1: I= 1 to 2.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
Spin components of T(2) and E(2):
|
||||
alpha-alpha T2 = 0.2236442780D-04 E2= -0.3061056614D-03
|
||||
alpha-beta T2 = 0.2871818547D-01 E2= -0.5695710753D-01
|
||||
beta-beta T2 = 0.2236442780D-04 E2= -0.3061056614D-03
|
||||
ANorm= 0.1014279505D+01
|
||||
E2 = -0.5756931885D-01 EUMP2 = -0.14629907524110D+02
|
||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||
E(PUHF)= -0.14572338205D+02 E(PMP2)= -0.14629907524D+02
|
||||
Leave Link 804 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||
Using original routines for 1st iteration, S=T.
|
||||
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=838500.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
MP4(R+Q)= 0.13942047D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 5.9157849D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0567494448
|
||||
E3= -0.13110328D-01 EROMP3= -0.14643017852D+02
|
||||
E4(SDQ)= -0.46866178D-02 ROMP4(SDQ)= -0.14647704470D+02
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.56737600E-01 E(Corr)= -14.629075805
|
||||
NORM(A)= 0.10134061D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 8.4367515D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0578411777
|
||||
DE(Corr)= -0.69544421E-01 E(CORR)= -14.641882627 Delta=-1.28D-02
|
||||
NORM(A)= 0.10143761D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 8.0875678D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0506919761
|
||||
DE(Corr)= -0.69948172E-01 E(CORR)= -14.642286377 Delta=-4.04D-04
|
||||
NORM(A)= 0.10081208D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 1.0608859D-01 conv= 1.00D-05.
|
||||
RLE energy= -0.0751789606
|
||||
DE(Corr)= -0.66706978E-01 E(CORR)= -14.639045183 Delta= 3.24D-03
|
||||
NORM(A)= 0.10417494D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 1.5280931D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0815142836
|
||||
DE(Corr)= -0.77627994E-01 E(CORR)= -14.649966199 Delta=-1.09D-02
|
||||
NORM(A)= 0.10551481D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 9.2055529D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0790826548
|
||||
DE(Corr)= -0.80192751E-01 E(CORR)= -14.652530956 Delta=-2.56D-03
|
||||
NORM(A)= 0.10494295D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 7.4879546D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0792227025
|
||||
DE(Corr)= -0.79162938E-01 E(CORR)= -14.651501144 Delta= 1.03D-03
|
||||
NORM(A)= 0.10498116D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 8.9467776D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0792420938
|
||||
DE(Corr)= -0.79232159E-01 E(CORR)= -14.651570364 Delta=-6.92D-05
|
||||
NORM(A)= 0.10498648D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 4.7882824D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.0792415432
|
||||
DE(Corr)= -0.79241741E-01 E(CORR)= -14.651579946 Delta=-9.58D-06
|
||||
NORM(A)= 0.10498632D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 1.4200195D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.0792413562
|
||||
DE(Corr)= -0.79241461E-01 E(CORR)= -14.651579666 Delta= 2.80D-07
|
||||
NORM(A)= 0.10498627D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 4 NAA= 1 NBB= 1.
|
||||
Norm of the A-vectors is 2.7702914D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.0792413765
|
||||
DE(Corr)= -0.79241368E-01 E(CORR)= -14.651579573 Delta= 9.30D-08
|
||||
NORM(A)= 0.10498627D+01
|
||||
CI/CC converged in 11 iterations to DelEn= 9.30D-08 Conv= 1.00D-07 ErrA1= 2.77D-07 Conv= 1.00D-05
|
||||
Dominant configurations:
|
||||
***********************
|
||||
Spin Case I J A B Value
|
||||
ABAB 2 2 5 5 -0.147345D+00
|
||||
ABAB 2 2 3 3 -0.147345D+00
|
||||
ABAB 2 2 4 4 -0.147345D+00
|
||||
Largest amplitude= 1.47D-01
|
||||
Time for triples= 0.98 seconds.
|
||||
T4(CCSD)= -0.24704038D-03
|
||||
T5(CCSD)= 0.63970803D-05
|
||||
CCSD(T)= -0.14651820216D+02
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 2.7
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Population analysis using the SCF density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Orbital symmetries:
|
||||
Occupied (A1G) (A1G)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
||||
(EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U)
|
||||
The electronic state is 1-A1G.
|
||||
Alpha occ. eigenvalues -- -4.73254 -0.30907
|
||||
Alpha virt. eigenvalues -- 0.05814 0.05814 0.05814 0.27311 0.34964
|
||||
Alpha virt. eigenvalues -- 0.34964 0.34964 0.65072 0.65072 0.65072
|
||||
Alpha virt. eigenvalues -- 0.65072 0.65072 8.16530 10.01300 10.01300
|
||||
Alpha virt. eigenvalues -- 10.01300
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
|
||||
Eigenvalues -- -4.73254 -0.30907 0.05814 0.05814 0.05814
|
||||
1 1 Be 1S 0.99874 -0.18377 0.00000 0.00000 0.00000
|
||||
2 2S 0.01150 0.48450 0.00000 0.00000 0.00000
|
||||
3 3S -0.00375 0.58038 0.00000 0.00000 0.00000
|
||||
4 4S -0.00008 -0.00052 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.29813
|
||||
6 5PY 0.00000 0.00000 0.00000 0.29813 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.29813 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.79426
|
||||
9 6PY 0.00000 0.00000 0.00000 0.79426 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.79426 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00297
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00297 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00297 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
|
||||
Eigenvalues -- 0.27311 0.34964 0.34964 0.34964 0.65072
|
||||
1 1 Be 1S -0.15333 0.00000 0.00000 0.00000 0.00000
|
||||
2 2S 1.64790 0.00000 0.00000 0.00000 0.00000
|
||||
3 3S -1.62850 0.00000 0.00000 0.00000 0.00000
|
||||
4 4S 0.15604 0.00000 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000 1.20482 0.00000
|
||||
6 5PY 0.00000 0.00000 1.20482 0.00000 0.00000
|
||||
7 5PZ 0.00000 1.20482 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 -0.95294 0.00000
|
||||
9 6PY 0.00000 0.00000 -0.95294 0.00000 0.00000
|
||||
10 6PZ 0.00000 -0.95294 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 -0.00721 0.00000
|
||||
12 7PY 0.00000 0.00000 -0.00721 0.00000 0.00000
|
||||
13 7PZ 0.00000 -0.00721 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.99314
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.11697
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
(EG)--V (T2G)--V (T2G)--V (T2G)--V (A1G)--V
|
||||
Eigenvalues -- 0.65072 0.65072 0.65072 0.65072 8.16530
|
||||
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -2.49558
|
||||
2 2S 0.00000 0.00000 0.00000 0.00000 -0.44188
|
||||
3 3S 0.00000 0.00000 0.00000 0.00000 0.23855
|
||||
4 4S 0.00000 0.00000 0.00000 0.00000 2.73035
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 -0.11697 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 1.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 1.00000 0.00000
|
||||
17 8D+2 0.99314 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 1.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
(T1U)--V (T1U)--V (T1U)--V
|
||||
Eigenvalues -- 10.01300 10.01300 10.01300
|
||||
1 1 Be 1S 0.00000 0.00000 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000
|
||||
4 4S 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 -0.25079 0.00000
|
||||
6 5PY -0.25079 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 -0.25079
|
||||
8 6PX 0.00000 0.12637 0.00000
|
||||
9 6PY 0.12637 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.12637
|
||||
11 7PX 0.00000 1.02162 0.00000
|
||||
12 7PY 1.02162 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 1.02162
|
||||
14 8D 0 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Be 1S 1.03126
|
||||
2 2S -0.07755 0.23488
|
||||
3 3S -0.11040 0.28115 0.33685
|
||||
4 4S 0.00002 -0.00025 -0.00030 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 0.00000
|
||||
7 5PZ 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.00000
|
||||
12 7PY 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Be 1S 1.03126
|
||||
2 2S -0.07755 0.23488
|
||||
3 3S -0.11040 0.28115 0.33685
|
||||
4 4S 0.00002 -0.00025 -0.00030 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 0.00000
|
||||
7 5PZ 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.00000
|
||||
12 7PY 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 Be 1S 2.06251
|
||||
2 2S -0.02584 0.46975
|
||||
3 3S -0.03668 0.45974 0.67371
|
||||
4 4S 0.00004 -0.00012 -0.00012 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 0.00000
|
||||
7 5PZ 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.00000
|
||||
12 7PY 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 Be 1S 2.00003 1.00002 1.00002 0.00000
|
||||
2 2S 0.90354 0.45177 0.45177 0.00000
|
||||
3 3S 1.09664 0.54832 0.54832 0.00000
|
||||
4 4S -0.00021 -0.00010 -0.00010 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1
|
||||
1 Be 4.000000
|
||||
Atomic-Atomic Spin Densities.
|
||||
1
|
||||
1 Be 0.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 Be 0.000000 0.000000
|
||||
Sum of Mulliken charges = 0.00000 0.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 Be 0.000000 0.000000
|
||||
Electronic spatial extent (au): <R**2>= 17.2325
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -7.7261 YY= -7.7261 ZZ= -7.7261
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 0.0000 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -19.7285 YYYY= -19.7285 ZZZZ= -19.7285 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -6.5762 XXZZ= -6.5762 YYZZ= -6.5762
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 0.000000000000D+00 E-N=-3.363318202590D+01 KE= 1.457172996179D+01
|
||||
Symmetry AG KE= 1.457172996179D+01
|
||||
Symmetry B1G KE= 2.473604662306D-62
|
||||
Symmetry B2G KE= 2.993579240887D-62
|
||||
Symmetry B3G KE= 2.529236900958D-62
|
||||
Symmetry AU KE= 0.000000000000D+00
|
||||
Symmetry B1U KE= 0.000000000000D+00
|
||||
Symmetry B2U KE= 0.000000000000D+00
|
||||
Symmetry B3U KE= 0.000000000000D+00
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 (A1G)--O -4.732543 6.785938
|
||||
2 (A1G)--O -0.309069 0.499927
|
||||
3 (T1U)--V 0.058140 0.224417
|
||||
4 (T1U)--V 0.058140 0.224417
|
||||
5 (T1U)--V 0.058140 0.224417
|
||||
6 (A1G)--V 0.273111 0.767741
|
||||
7 (T1U)--V 0.349640 0.823418
|
||||
8 (T1U)--V 0.349640 0.823418
|
||||
9 (T1U)--V 0.349640 0.823418
|
||||
10 (EG)--V 0.650723 0.833000
|
||||
11 (EG)--V 0.650723 0.833000
|
||||
12 (T2G)--V 0.650723 0.833000
|
||||
13 (T2G)--V 0.650723 0.833000
|
||||
14 (T2G)--V 0.650723 0.833000
|
||||
15 (A1G)--V 8.165302 20.258641
|
||||
16 (T1U)--V 10.013004 15.723414
|
||||
17 (T1U)--V 10.013004 15.723414
|
||||
18 (T1U)--V 10.013004 15.723414
|
||||
Total kinetic energy from orbitals= 1.457172996179D+01
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 Be(9) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||
|
||||
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||||
1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||||
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Be1\LOOS\09-Apr-2019\0\\#p
|
||||
ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Be\\Ve
|
||||
rsion=ES64L-G09RevD.01\State=1-A1G\HF=-14.5723382\MP2=-14.6299075\MP3=
|
||||
-14.6430179\PUHF=-14.5723382\PMP2-0=-14.6299075\MP4SDQ=-14.6477045\CCS
|
||||
D=-14.6515796\CCSD(T)=-14.6518202\RMSD=5.326e-10\PG=OH [O(Be1)]\\@
|
||||
|
||||
|
||||
A people that values its privileges above its principles soon loses both.
|
||||
-- Dwight D. Eisenhower
|
||||
Job cpu time: 0 days 0 hours 0 minutes 3.8 seconds.
|
||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Tue Apr 9 11:12:47 2019.
|
||||
42
G09/Small_core/Atoms/cvdz/Li.inp
Normal file
42
G09/Small_core/Atoms/cvdz/Li.inp
Normal file
@ -0,0 +1,42 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Li
|
||||
|
||||
Li 0
|
||||
S 8 1.00
|
||||
1469.0000000 0.0007660
|
||||
220.5000000 0.0058920
|
||||
50.2600000 0.0296710
|
||||
14.2400000 0.1091800
|
||||
4.5810000 0.2827890
|
||||
1.5800000 0.4531230
|
||||
0.5640000 0.2747740
|
||||
0.0734500 0.0097510
|
||||
S 8 1.00
|
||||
1469.0000000 -0.0001200
|
||||
220.5000000 -0.0009230
|
||||
50.2600000 -0.0046890
|
||||
14.2400000 -0.0176820
|
||||
4.5810000 -0.0489020
|
||||
1.5800000 -0.0960090
|
||||
0.5640000 -0.1363800
|
||||
0.0734500 0.5751020
|
||||
S 1 1.00
|
||||
0.0280500 1.0000000
|
||||
S 1 1.00
|
||||
0.9060000 1.0000000
|
||||
P 3 1.00
|
||||
1.5340000 0.0227840
|
||||
0.2749000 0.1391070
|
||||
0.0736200 0.5003750
|
||||
P 1 1.00
|
||||
0.0240300 1.0000000
|
||||
P 1 1.00
|
||||
3.2420000 1.0000000
|
||||
D 1 1.00
|
||||
0.1239000 1.0000000
|
||||
****
|
||||
|
||||
904
G09/Small_core/Atoms/cvdz/Li.out
Normal file
904
G09/Small_core/Atoms/cvdz/Li.out
Normal file
@ -0,0 +1,904 @@
|
||||
Entering Gaussian System, Link 0=g09
|
||||
Input=Li.inp
|
||||
Output=Li.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44024/Gau-35600.inp" -scrdir="/mnt/beegfs/tmpdir/44024/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35601.
|
||||
|
||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||
Gaussian, Inc. All Rights Reserved.
|
||||
|
||||
This is part of the Gaussian(R) 09 program. It is based on
|
||||
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||||
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||||
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||||
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||||
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||||
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||||
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||||
University), and the Gaussian 82(TM) system (copyright 1983,
|
||||
Carnegie Mellon University). Gaussian is a federally registered
|
||||
trademark of Gaussian, Inc.
|
||||
|
||||
This software contains proprietary and confidential information,
|
||||
including trade secrets, belonging to Gaussian, Inc.
|
||||
|
||||
This software is provided under written license and may be
|
||||
used, copied, transmitted, or stored only in accord with that
|
||||
written license.
|
||||
|
||||
The following legend is applicable only to US Government
|
||||
contracts under FAR:
|
||||
|
||||
RESTRICTED RIGHTS LEGEND
|
||||
|
||||
Use, reproduction and disclosure by the US Government is
|
||||
subject to restrictions as set forth in subparagraphs (a)
|
||||
and (c) of the Commercial Computer Software - Restricted
|
||||
Rights clause in FAR 52.227-19.
|
||||
|
||||
Gaussian, Inc.
|
||||
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||||
|
||||
|
||||
---------------------------------------------------------------
|
||||
Warning -- This program may not be used in any manner that
|
||||
competes with the business of Gaussian, Inc. or will provide
|
||||
assistance to any competitor of Gaussian, Inc. The licensee
|
||||
of this program is prohibited from giving any competitor of
|
||||
Gaussian, Inc. access to this program. By using this program,
|
||||
the user acknowledges that Gaussian, Inc. is engaged in the
|
||||
business of creating and licensing software in the field of
|
||||
computational chemistry and represents and warrants to the
|
||||
licensee that it is not a competitor of Gaussian, Inc. and that
|
||||
it will not use this program in any manner prohibited above.
|
||||
---------------------------------------------------------------
|
||||
|
||||
|
||||
Cite this work as:
|
||||
Gaussian 09, Revision D.01,
|
||||
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||||
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||||
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||||
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||||
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||||
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||||
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||||
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||||
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||||
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||||
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||||
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||||
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||||
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||||
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
||||
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
||||
|
||||
******************************************
|
||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||
9-Apr-2019
|
||||
******************************************
|
||||
---------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
|
||||
---------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Tue Apr 9 11:12:47 2019, MaxMem= 0 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
--
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 2
|
||||
Li
|
||||
|
||||
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||
NMic= 0 NMicF= 0.
|
||||
Isotopes and Nuclear Properties:
|
||||
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||
in nuclear magnetons)
|
||||
|
||||
Atom 1
|
||||
IAtWgt= 7
|
||||
AtmWgt= 7.0160045
|
||||
NucSpn= 3
|
||||
AtZEff= 0.0000000
|
||||
NQMom= -4.0100000
|
||||
NMagM= 3.2564240
|
||||
AtZNuc= 3.0000000
|
||||
Leave Link 101 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 3 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Stoichiometry Li(2)
|
||||
Framework group OH[O(Li)]
|
||||
Deg. of freedom 0
|
||||
Full point group OH NOp 48
|
||||
Largest Abelian subgroup D2H NOp 8
|
||||
Largest concise Abelian subgroup C1 NOp 1
|
||||
Standard orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 3 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
General basis read from cards: (5D, 7F)
|
||||
Centers: 1
|
||||
S 8 1.00
|
||||
Exponent= 1.4690000000D+03 Coefficients= 7.6600000000D-04
|
||||
Exponent= 2.2050000000D+02 Coefficients= 5.8920000000D-03
|
||||
Exponent= 5.0260000000D+01 Coefficients= 2.9671000000D-02
|
||||
Exponent= 1.4240000000D+01 Coefficients= 1.0918000000D-01
|
||||
Exponent= 4.5810000000D+00 Coefficients= 2.8278900000D-01
|
||||
Exponent= 1.5800000000D+00 Coefficients= 4.5312300000D-01
|
||||
Exponent= 5.6400000000D-01 Coefficients= 2.7477400000D-01
|
||||
Exponent= 7.3450000000D-02 Coefficients= 9.7510000000D-03
|
||||
S 8 1.00
|
||||
Exponent= 1.4690000000D+03 Coefficients= -1.2000000000D-04
|
||||
Exponent= 2.2050000000D+02 Coefficients= -9.2300000000D-04
|
||||
Exponent= 5.0260000000D+01 Coefficients= -4.6890000000D-03
|
||||
Exponent= 1.4240000000D+01 Coefficients= -1.7682000000D-02
|
||||
Exponent= 4.5810000000D+00 Coefficients= -4.8902000000D-02
|
||||
Exponent= 1.5800000000D+00 Coefficients= -9.6009000000D-02
|
||||
Exponent= 5.6400000000D-01 Coefficients= -1.3638000000D-01
|
||||
Exponent= 7.3450000000D-02 Coefficients= 5.7510200000D-01
|
||||
S 1 1.00
|
||||
Exponent= 2.8050000000D-02 Coefficients= 1.0000000000D+00
|
||||
S 1 1.00
|
||||
Exponent= 9.0600000000D-01 Coefficients= 1.0000000000D+00
|
||||
P 3 1.00
|
||||
Exponent= 1.5340000000D+00 Coefficients= 2.2784000000D-02
|
||||
Exponent= 2.7490000000D-01 Coefficients= 1.3910700000D-01
|
||||
Exponent= 7.3620000000D-02 Coefficients= 5.0037500000D-01
|
||||
P 1 1.00
|
||||
Exponent= 2.4030000000D-02 Coefficients= 1.0000000000D+00
|
||||
P 1 1.00
|
||||
Exponent= 3.2420000000D+00 Coefficients= 1.0000000000D+00
|
||||
D 1 1.00
|
||||
Exponent= 1.2390000000D-01 Coefficients= 1.0000000000D+00
|
||||
****
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 3 primitive shells out of 24 were deleted.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1469000000D+04 0.7665304626D-03
|
||||
0.2205000000D+03 0.5896079782D-02
|
||||
0.5026000000D+02 0.2969223791D-01
|
||||
0.1424000000D+02 0.1092653906D+00
|
||||
0.4581000000D+01 0.2830626900D+00
|
||||
0.1580000000D+01 0.4538602439D+00
|
||||
0.5640000000D+00 0.2765436939D+00
|
||||
Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.5026000000D+02 -0.7695385461D-04
|
||||
0.1424000000D+02 -0.1087444359D-02
|
||||
0.4581000000D+01 -0.8649382003D-02
|
||||
0.1580000000D+01 -0.4703338032D-01
|
||||
0.5640000000D+00 -0.1754143293D+00
|
||||
0.7345000000D-01 0.1083711467D+01
|
||||
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2805000000D-01 0.1000000000D+01
|
||||
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||
0.9060000000D+00 0.1000000000D+01
|
||||
Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1534000000D+01 0.3800398103D-01
|
||||
0.2749000000D+00 0.2320321186D+00
|
||||
0.7362000000D-01 0.8346314085D+00
|
||||
Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2403000000D-01 0.1000000000D+01
|
||||
Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||
0.3242000000D+01 0.1000000000D+01
|
||||
Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1239000000D+00 0.1000000000D+01
|
||||
There are 7 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 6 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 3 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 3 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 3 symmetry adapted basis functions of B3U symmetry.
|
||||
18 basis functions, 36 primitive gaussians, 19 cartesian basis functions
|
||||
2 alpha electrons 1 beta electrons
|
||||
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||
Integral buffers will be 131072 words long.
|
||||
Raffenetti 2 integral format.
|
||||
Two-electron integral symmetry is turned on.
|
||||
Leave Link 301 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||
One-electron integrals computed using PRISM.
|
||||
NBasis= 18 RedAO= T EigKep= 2.29D-01 NBF= 6 1 1 1 0 3 3 3
|
||||
NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
|
||||
Leave Link 302 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||||
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
Harris En= -7.38701324956065
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G) (A1G)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
|
||||
(T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U)
|
||||
The electronic state of the initial guess is 2-A1G.
|
||||
Leave Link 401 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=865331.
|
||||
IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
|
||||
LenX= 33527168 LenY= 33526286
|
||||
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||||
Requested convergence on MAX density matrix=1.00D-06.
|
||||
Requested convergence on energy=1.00D-06.
|
||||
No special actions if energy rises.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E= -7.42989063126614
|
||||
DIIS: error= 2.78D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -7.42989063126614 IErMin= 1 ErrMin= 2.78D-02
|
||||
ErrMax= 2.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-03 BMatP= 4.80D-03
|
||||
IDIUse=3 WtCom= 7.22D-01 WtEn= 2.78D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.104 Goal= None Shift= 0.000
|
||||
GapD= 0.104 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=4.22D-03 MaxDP=4.80D-02 OVMax= 1.28D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E= -7.43109766654022 Delta-E= -0.001207035274 Rises=F Damp=T
|
||||
DIIS: error= 1.45D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -7.43109766654022 IErMin= 2 ErrMin= 1.45D-02
|
||||
ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 4.80D-03
|
||||
IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01
|
||||
Coeff-Com: -0.109D+01 0.209D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.933D+00 0.193D+01
|
||||
Gap= 0.087 Goal= None Shift= 0.000
|
||||
RMSDP=2.09D-03 MaxDP=2.58D-02 DE=-1.21D-03 OVMax= 1.03D-02
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E= -7.43240313430237 Delta-E= -0.001305467762 Rises=F Damp=F
|
||||
DIIS: error= 7.95D-04 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -7.43240313430237 IErMin= 3 ErrMin= 7.95D-04
|
||||
ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 1.31D-03
|
||||
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03
|
||||
Coeff-Com: -0.449D+00 0.844D+00 0.605D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.445D+00 0.837D+00 0.608D+00
|
||||
Gap= 0.087 Goal= None Shift= 0.000
|
||||
RMSDP=5.34D-04 MaxDP=9.40D-03 DE=-1.31D-03 OVMax= 4.67D-03
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E= -7.43241591700051 Delta-E= -0.000012782698 Rises=F Damp=F
|
||||
DIIS: error= 3.60D-04 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -7.43241591700051 IErMin= 4 ErrMin= 3.60D-04
|
||||
ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-07 BMatP= 3.74D-06
|
||||
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03
|
||||
Coeff-Com: -0.855D-01 0.171D+00-0.697D+00 0.161D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.852D-01 0.170D+00-0.695D+00 0.161D+01
|
||||
Gap= 0.087 Goal= None Shift= 0.000
|
||||
RMSDP=4.25D-04 MaxDP=7.44D-03 DE=-1.28D-05 OVMax= 3.75D-03
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E= -7.43241972712923 Delta-E= -0.000003810129 Rises=F Damp=F
|
||||
DIIS: error= 7.10D-05 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -7.43241972712923 IErMin= 5 ErrMin= 7.10D-05
|
||||
ErrMax= 7.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 7.22D-07
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.882D-02 0.171D-01-0.246D-01-0.164D+00 0.118D+01
|
||||
Coeff: -0.882D-02 0.171D-01-0.246D-01-0.164D+00 0.118D+01
|
||||
Gap= 0.087 Goal= None Shift= 0.000
|
||||
RMSDP=9.56D-05 MaxDP=1.68D-03 DE=-3.81D-06 OVMax= 8.45D-04
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E= -7.43241988225128 Delta-E= -0.000000155122 Rises=F Damp=F
|
||||
DIIS: error= 6.98D-06 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -7.43241988225128 IErMin= 6 ErrMin= 6.98D-06
|
||||
ErrMax= 6.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 2.79D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.276D-04 0.822D-04-0.256D-02 0.230D-01-0.207D+00 0.119D+01
|
||||
Coeff: -0.276D-04 0.822D-04-0.256D-02 0.230D-01-0.207D+00 0.119D+01
|
||||
Gap= 0.087 Goal= None Shift= 0.000
|
||||
RMSDP=1.05D-05 MaxDP=1.84D-04 DE=-1.55D-07 OVMax= 9.25D-05
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
E= -7.43241988378471 Delta-E= -0.000000001533 Rises=F Damp=F
|
||||
DIIS: error= 3.61D-08 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -7.43241988378471 IErMin= 7 ErrMin= 3.61D-08
|
||||
ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-15 BMatP= 2.73D-10
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.368D-05-0.705D-05 0.154D-04-0.129D-03 0.267D-02-0.279D-01
|
||||
Coeff-Com: 0.103D+01
|
||||
Coeff: 0.368D-05-0.705D-05 0.154D-04-0.129D-03 0.267D-02-0.279D-01
|
||||
Coeff: 0.103D+01
|
||||
Gap= 0.087 Goal= None Shift= 0.000
|
||||
RMSDP=6.06D-08 MaxDP=1.07D-06 DE=-1.53D-09 OVMax= 5.36D-07
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
E= -7.43241988378475 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||
DIIS: error= 2.92D-09 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -7.43241988378475 IErMin= 8 ErrMin= 2.92D-09
|
||||
ErrMax= 2.92D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-17 BMatP= 7.74D-15
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det= 1.73D-28
|
||||
Inversion failed. Reducing to 7 matrices.
|
||||
Coeff-Com: -0.686D-10-0.281D-06 0.408D-05-0.757D-04 0.114D-02-0.226D-01
|
||||
Coeff-Com: 0.102D+01
|
||||
Coeff: -0.686D-10-0.281D-06 0.408D-05-0.757D-04 0.114D-02-0.226D-01
|
||||
Coeff: 0.102D+01
|
||||
Gap= 0.087 Goal= None Shift= 0.000
|
||||
RMSDP=4.42D-09 MaxDP=7.77D-08 DE=-4.35D-14 OVMax= 3.91D-08
|
||||
|
||||
SCF Done: E(ROHF) = -7.43241988378 A.U. after 8 cycles
|
||||
NFock= 8 Conv=0.44D-08 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 7.432129819965D+00 PE=-1.714560217900D+01 EE= 2.281052475247D+00
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.7500, after 0.7500
|
||||
Leave Link 502 at Tue Apr 9 11:12:49 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||
Windowed orbitals will be sorted by symmetry type.
|
||||
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
||||
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
Range of M.O.s used for correlation: 1 18
|
||||
NBasis= 18 NAE= 2 NBE= 1 NFC= 0 NFV= 0
|
||||
NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17
|
||||
Singles contribution to E2= -0.1451654593D-04
|
||||
Leave Link 801 at Tue Apr 9 11:12:49 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 2 LenV= 33384286
|
||||
LASXX= 736 LTotXX= 736 LenRXX= 736
|
||||
LTotAB= 990 MaxLAS= 6840 LenRXY= 6840
|
||||
NonZer= 7704 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 728472
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 Pass 1: I= 1 to 2.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
ModeAB= 2 MOrb= 1 LenV= 33384286
|
||||
LASXX= 384 LTotXX= 384 LenRXX= 384
|
||||
LTotAB= 390 MaxLAS= 3420 LenRXY= 3420
|
||||
NonZer= 3852 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 724700
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=2 Pass 1: I= 1 to 1.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
Spin components of T(2) and E(2):
|
||||
alpha-alpha T2 = 0.2497394631D-04 E2= -0.1943801550D-03
|
||||
alpha-beta T2 = 0.2095810775D-02 E2= -0.2881746202D-01
|
||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||
ANorm= 0.1001061108D+01
|
||||
E2 = -0.2902635872D-01 EUMP2 = -0.74614462425049D+01
|
||||
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||
E(PUHF)= -0.74324198838D+01 E(PMP2)= -0.74614462425D+01
|
||||
Leave Link 804 at Tue Apr 9 11:12:49 2019, MaxMem= 33554432 cpu: 0.1
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||
Using original routines for 1st iteration, S=T.
|
||||
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=838500.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
Iterations= 50 Convergence= 0.100D-06
|
||||
Iteration Nr. 1
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
MP4(R+Q)= 0.40696777D-02
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 1.9053297D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0289652800
|
||||
E3= -0.40080411D-02 EROMP3= -0.74654542836D+01
|
||||
E4(SDQ)= -0.50470378D-03 ROMP4(SDQ)= -0.74659589874D+01
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.28965149E-01 E(Corr)= -7.4613850331
|
||||
NORM(A)= 0.10010562D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 8.9604494D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0292465195
|
||||
DE(Corr)= -0.32964626E-01 E(CORR)= -7.4653845093 Delta=-4.00D-03
|
||||
NORM(A)= 0.10010772D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 8.4339624D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0302001629
|
||||
DE(Corr)= -0.33003142E-01 E(CORR)= -7.4654230260 Delta=-3.85D-05
|
||||
NORM(A)= 0.10011508D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 6.5948778D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0357937843
|
||||
DE(Corr)= -0.33134302E-01 E(CORR)= -7.4655541862 Delta=-1.31D-04
|
||||
NORM(A)= 0.10016380D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 4.2200953D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0342190811
|
||||
DE(Corr)= -0.33900698E-01 E(CORR)= -7.4663205821 Delta=-7.66D-04
|
||||
NORM(A)= 0.10014917D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 1.1932565D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0336008680
|
||||
DE(Corr)= -0.33685447E-01 E(CORR)= -7.4661053306 Delta= 2.15D-04
|
||||
NORM(A)= 0.10014362D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 9.0593748D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.0336008662
|
||||
DE(Corr)= -0.33600852E-01 E(CORR)= -7.4660207358 Delta= 8.46D-05
|
||||
NORM(A)= 0.10014362D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||||
NAB= 2 NAA= 1 NBB= 0.
|
||||
Norm of the A-vectors is 1.9018977D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.0336008515
|
||||
DE(Corr)= -0.33600852E-01 E(CORR)= -7.4660207354 Delta= 4.44D-10
|
||||
NORM(A)= 0.10014362D+01
|
||||
CI/CC converged in 8 iterations to DelEn= 4.44D-10 Conv= 1.00D-07 ErrA1= 1.90D-07 Conv= 1.00D-05
|
||||
Largest amplitude= 3.28D-02
|
||||
Time for triples= 0.13 seconds.
|
||||
T4(CCSD)= -0.37491871D-05
|
||||
T5(CCSD)= 0.11847014D-07
|
||||
CCSD(T)= -0.74660244727D+01
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.7
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Population analysis using the SCF density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Orbital symmetries:
|
||||
Occupied (A1G) (A1G)
|
||||
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
||||
(EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U)
|
||||
The electronic state is 2-A1G.
|
||||
Alpha occ. eigenvalues -- -2.48468 -0.19631
|
||||
Alpha virt. eigenvalues -- 0.02439 0.02439 0.02439 0.12175 0.15703
|
||||
Alpha virt. eigenvalues -- 0.15703 0.15703 0.34905 0.34905 0.34905
|
||||
Alpha virt. eigenvalues -- 0.34905 0.34905 4.02051 5.56576 5.56576
|
||||
Alpha virt. eigenvalues -- 5.56576
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
|
||||
Eigenvalues -- -2.48468 -0.19631 0.02439 0.02439 0.02439
|
||||
1 1 Li 1S 0.99927 -0.15657 0.00000 0.00000 0.00000
|
||||
2 2S 0.00900 0.53072 0.00000 0.00000 0.00000
|
||||
3 3S -0.00318 0.51762 0.00000 0.00000 0.00000
|
||||
4 4S 0.00004 0.00003 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.15746
|
||||
6 5PY 0.00000 0.00000 0.15746 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.15746 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.89370
|
||||
9 6PY 0.00000 0.00000 0.89370 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.89370 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00238
|
||||
12 7PY 0.00000 0.00000 0.00238 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00238 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
|
||||
Eigenvalues -- 0.12175 0.15703 0.15703 0.15703 0.34905
|
||||
1 1 Li 1S 0.11801 0.00000 0.00000 0.00000 0.00000
|
||||
2 2S -1.86852 0.00000 0.00000 0.00000 0.00000
|
||||
3 3S 1.89382 0.00000 0.00000 0.00000 0.00000
|
||||
4 4S -0.18624 0.00000 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 1.27440 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000 1.27440 0.00000
|
||||
7 5PZ 0.00000 1.27440 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 -0.92154 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 -0.92154 0.00000
|
||||
10 6PZ 0.00000 -0.92154 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 -0.00541 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 -0.00541 0.00000
|
||||
13 7PZ 0.00000 -0.00541 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 1.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00194
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
(EG)--V (T2G)--V (T2G)--V (T2G)--V (A1G)--V
|
||||
Eigenvalues -- 0.34905 0.34905 0.34905 0.34905 4.02051
|
||||
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -2.28983
|
||||
2 2S 0.00000 0.00000 0.00000 0.00000 -0.42407
|
||||
3 3S 0.00000 0.00000 0.00000 0.00000 0.24378
|
||||
4 4S 0.00000 0.00000 0.00000 0.00000 2.52122
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00194 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 1.00000 0.00000
|
||||
16 8D-1 0.00000 1.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 1.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 1.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
(T1U)--V (T1U)--V (T1U)--V
|
||||
Eigenvalues -- 5.56576 5.56576 5.56576
|
||||
1 1 Li 1S 0.00000 0.00000 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000
|
||||
4 4S 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 -0.18128
|
||||
6 5PY 0.00000 -0.18128 0.00000
|
||||
7 5PZ -0.18128 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.09840
|
||||
9 6PY 0.00000 0.09840 0.00000
|
||||
10 6PZ 0.09840 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 1.01070
|
||||
12 7PY 0.00000 1.01070 0.00000
|
||||
13 7PZ 1.01070 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Li 1S 1.02306
|
||||
2 2S -0.07411 0.28174
|
||||
3 3S -0.08423 0.27468 0.26794
|
||||
4 4S 0.00004 0.00002 0.00002 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 0.00000
|
||||
7 5PZ 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.00000
|
||||
12 7PY 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 Li 1S 0.99854
|
||||
2 2S 0.00899 0.00008
|
||||
3 3S -0.00318 -0.00003 0.00001
|
||||
4 4S 0.00004 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 0.00000
|
||||
7 5PZ 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.00000
|
||||
12 7PY 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 Li 1S 2.02160
|
||||
2 2S -0.00849 0.28182
|
||||
3 3S -0.01381 0.23653 0.26795
|
||||
4 4S 0.00007 0.00000 0.00000 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 5PY 0.00000
|
||||
7 5PZ 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14 15
|
||||
11 7PX 0.00000
|
||||
12 7PY 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
16 17 18
|
||||
16 8D-1 0.00000
|
||||
17 8D+2 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 Li 1S 1.99937 1.00012 0.99925 0.00087
|
||||
2 2S 0.50987 0.50864 0.00123 0.50741
|
||||
3 3S 0.49068 0.49120 -0.00052 0.49171
|
||||
4 4S 0.00008 0.00004 0.00004 0.00000
|
||||
5 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
6 5PY 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
8 6PX 0.00000 0.00000 0.00000 0.00000
|
||||
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||||
10 6PZ 0.00000 0.00000 0.00000 0.00000
|
||||
11 7PX 0.00000 0.00000 0.00000 0.00000
|
||||
12 7PY 0.00000 0.00000 0.00000 0.00000
|
||||
13 7PZ 0.00000 0.00000 0.00000 0.00000
|
||||
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||||
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
||||
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
||||
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||||
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1
|
||||
1 Li 3.000000
|
||||
Atomic-Atomic Spin Densities.
|
||||
1
|
||||
1 Li 1.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 Li 0.000000 1.000000
|
||||
Sum of Mulliken charges = 0.00000 1.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 Li 0.000000 1.000000
|
||||
Electronic spatial extent (au): <R**2>= 18.5968
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -8.3378 YY= -8.3378 ZZ= -8.3378
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 0.0000 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -42.1832 YYYY= -42.1832 ZZZZ= -42.1832 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -14.0611 XXZZ= -14.0611 YYZZ= -14.0611
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 0.000000000000D+00 E-N=-1.714560216058D+01 KE= 7.432129819965D+00
|
||||
Symmetry AG KE= 7.432129819965D+00
|
||||
Symmetry B1G KE= 5.717686610001D-63
|
||||
Symmetry B2G KE= 7.068189883996D-63
|
||||
Symmetry B3G KE= 4.556482347556D-63
|
||||
Symmetry AU KE= 0.000000000000D+00
|
||||
Symmetry B1U KE= 0.000000000000D+00
|
||||
Symmetry B2U KE= 0.000000000000D+00
|
||||
Symmetry B3U KE= 0.000000000000D+00
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 (A1G)--O -2.484682 3.611604
|
||||
2 (A1G)--O -0.196306 0.208923
|
||||
3 (T1U)--V 0.024392 0.070681
|
||||
4 (T1U)--V 0.024392 0.070681
|
||||
5 (T1U)--V 0.024392 0.070681
|
||||
6 (A1G)--V 0.121751 0.287713
|
||||
7 (T1U)--V 0.157035 0.318123
|
||||
8 (T1U)--V 0.157035 0.318123
|
||||
9 (T1U)--V 0.157035 0.318123
|
||||
10 (EG)--V 0.349052 0.433650
|
||||
11 (EG)--V 0.349052 0.433650
|
||||
12 (T2G)--V 0.349052 0.433650
|
||||
13 (T2G)--V 0.349052 0.433650
|
||||
14 (T2G)--V 0.349052 0.433650
|
||||
15 (A1G)--V 4.020514 9.854872
|
||||
16 (T1U)--V 5.565760 8.197385
|
||||
17 (T1U)--V 5.565760 8.197385
|
||||
18 (T1U)--V 5.565760 8.197385
|
||||
Total kinetic energy from orbitals= 7.641052344302D+00
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 Li(7) 0.15933 276.79433 98.76709 92.32865
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||
|
||||
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||||
1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||||
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Li1(2)\LOOS\09-Apr-2019\0\\
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Li\
|
||||
\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4324199\MP2=-7.4614462\MP3
|
||||
=-7.4654543\PUHF=-7.4324199\PMP2-0=-7.4614462\MP4SDQ=-7.465959\CCSD=-7
|
||||
.4660207\CCSD(T)=-7.4660245\RMSD=4.417e-09\PG=OH [O(Li1)]\\@
|
||||
|
||||
|
||||
NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN.
|
||||
|
||||
-- CHARLES DARWIN
|
||||
Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds.
|
||||
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Tue Apr 9 11:12:52 2019.
|
||||
74
G09/Small_core/Atoms/cvdz/Na.inp
Normal file
74
G09/Small_core/Atoms/cvdz/Na.inp
Normal file
@ -0,0 +1,74 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Na
|
||||
|
||||
Na 0
|
||||
S 11 1.00
|
||||
31700.0000000 0.458878D-03
|
||||
4755.0000000 0.355070D-02
|
||||
1082.0000000 0.182618D-01
|
||||
306.4000000 0.716650D-01
|
||||
99.5300000 0.212346D+00
|
||||
35.4200000 0.416203D+00
|
||||
13.3000000 0.373020D+00
|
||||
4.3920000 0.625054D-01
|
||||
1.6760000 -0.624532D-02
|
||||
0.5889000 0.243374D-02
|
||||
0.0564000 -0.442381D-03
|
||||
S 11 1.00
|
||||
31700.0000000 -0.112162D-03
|
||||
4755.0000000 -0.868512D-03
|
||||
1082.0000000 -0.451330D-02
|
||||
306.4000000 -0.181436D-01
|
||||
99.5300000 -0.580799D-01
|
||||
35.4200000 -0.137653D+00
|
||||
13.3000000 -0.193908D+00
|
||||
4.3920000 0.858009D-01
|
||||
1.6760000 0.604419D+00
|
||||
0.5889000 0.441719D+00
|
||||
0.0564000 0.130547D-01
|
||||
S 11 1.00
|
||||
31700.0000000 0.170160D-04
|
||||
4755.0000000 0.130693D-03
|
||||
1082.0000000 0.687784D-03
|
||||
306.4000000 0.272359D-02
|
||||
99.5300000 0.895529D-02
|
||||
35.4200000 0.207832D-01
|
||||
13.3000000 0.319380D-01
|
||||
4.3920000 -0.191368D-01
|
||||
1.6760000 -0.102595D+00
|
||||
0.5889000 -0.198945D+00
|
||||
0.0564000 0.655952D+00
|
||||
S 1 1.00
|
||||
0.0230700 1.0000000
|
||||
S 1 1.00
|
||||
0.7040000 1.0000000
|
||||
P 7 1.00
|
||||
138.1000000 0.579641D-02
|
||||
32.2400000 0.415756D-01
|
||||
9.9850000 0.162873D+00
|
||||
3.4840000 0.359401D+00
|
||||
1.2310000 0.449988D+00
|
||||
0.4177000 0.227507D+00
|
||||
0.0651300 0.808247D-02
|
||||
P 7 1.00
|
||||
138.1000000 -0.581531D-03
|
||||
32.2400000 -0.407306D-02
|
||||
9.9850000 -0.167937D-01
|
||||
3.4840000 -0.353268D-01
|
||||
1.2310000 -0.521971D-01
|
||||
0.4177000 -0.168359D-01
|
||||
0.0651300 0.434613D+00
|
||||
P 1 1.00
|
||||
0.0205300 1.0000000
|
||||
P 1 1.00
|
||||
0.7610000 1.0000000
|
||||
D 1 1.00
|
||||
0.0973000 1.0000000
|
||||
D 1 1.00
|
||||
2.9490000 1.0000000
|
||||
****
|
||||
|
||||
1249
G09/Small_core/Atoms/cvdz/Na.out
Normal file
1249
G09/Small_core/Atoms/cvdz/Na.out
Normal file
File diff suppressed because it is too large
Load Diff
10
G09/Small_core/Atoms/cvdz/run_g09.sh
Executable file
10
G09/Small_core/Atoms/cvdz/run_g09.sh
Executable file
@ -0,0 +1,10 @@
|
||||
#! /bin/bash
|
||||
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
|
||||
|
||||
module load g09/d01
|
||||
|
||||
for INP in $( ls *.inp ); do
|
||||
MOL=${INP%.*}
|
||||
g09 ${MOL}.inp ${MOL}.out
|
||||
done
|
||||
|
||||
16
G09/Small_core/Atoms/cvdz/slurm-44015.out
Normal file
16
G09/Small_core/Atoms/cvdz/slurm-44015.out
Normal file
@ -0,0 +1,16 @@
|
||||
Error: segmentation violation
|
||||
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||
rdx 0000000000008a17, rsp 00007fff0ac85528, rbp 00007fff0ac85550
|
||||
rsi 000000000000000b, rdi 0000000000008a17, r8 00007fcfe9984740
|
||||
r9 0000000000000000, r10 00007fff0ac84fa0, r11 0000000000000206
|
||||
r12 00007fff0ac85a50, r13 000000000238f520, r14 00000000013c5630
|
||||
r15 00007fcfd8c90418
|
||||
--- traceback not available
|
||||
Error: segmentation violation
|
||||
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||
rdx 0000000000008a19, rsp 00007ffe1131cb88, rbp 00007ffe1131cbb0
|
||||
rsi 000000000000000b, rdi 0000000000008a19, r8 00007f225b0f7740
|
||||
r9 0000000000000000, r10 00007ffe1131c5e0, r11 0000000000000206
|
||||
r12 00007ffe1131d0b0, r13 000000000238f520, r14 00000000013c5630
|
||||
r15 00007f224a425568
|
||||
--- traceback not available
|
||||
0
G09/Small_core/Atoms/cvdz/slurm-44024.out
Normal file
0
G09/Small_core/Atoms/cvdz/slurm-44024.out
Normal file
76
G09/Small_core/Atoms/cvqz/Be.inp
Normal file
76
G09/Small_core/Atoms/cvqz/Be.inp
Normal file
@ -0,0 +1,76 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Be
|
||||
|
||||
Be 0
|
||||
S 9 1.00
|
||||
14630.0000000 0.0000920
|
||||
2191.0000000 0.0007130
|
||||
498.2000000 0.0037350
|
||||
140.9000000 0.0154680
|
||||
45.8600000 0.0528740
|
||||
16.4700000 0.1456940
|
||||
6.3190000 0.3026810
|
||||
2.5350000 0.4049360
|
||||
1.0350000 0.2223870
|
||||
S 9 1.00
|
||||
14630.0000000 -0.0000170
|
||||
2191.0000000 -0.0001300
|
||||
498.2000000 -0.0006790
|
||||
140.9000000 -0.0028570
|
||||
45.8600000 -0.0098130
|
||||
16.4700000 -0.0286090
|
||||
6.3190000 -0.0637600
|
||||
2.5350000 -0.1172310
|
||||
1.0350000 -0.1212020
|
||||
S 1 1.00
|
||||
0.2528000 1.0000000
|
||||
S 1 1.00
|
||||
0.1052000 1.0000000
|
||||
S 1 1.00
|
||||
0.0426100 1.0000000
|
||||
S 1 1.00
|
||||
21.7260000 1.0000000
|
||||
S 1 1.00
|
||||
7.8660000 1.0000000
|
||||
S 1 1.00
|
||||
2.8480000 1.0000000
|
||||
P 3 1.00
|
||||
14.0300000 0.0040990
|
||||
3.1680000 0.0256260
|
||||
0.9024000 0.1037680
|
||||
P 1 1.00
|
||||
0.3036000 1.0000000
|
||||
P 1 1.00
|
||||
0.1130000 1.0000000
|
||||
P 1 1.00
|
||||
0.0428600 1.0000000
|
||||
P 1 1.00
|
||||
30.8980000 1.0000000
|
||||
P 1 1.00
|
||||
10.3650000 1.0000000
|
||||
P 1 1.00
|
||||
3.4770000 1.0000000
|
||||
D 1 1.00
|
||||
1.0720000 1.0000000
|
||||
D 1 1.00
|
||||
0.4410000 1.0000000
|
||||
D 1 1.00
|
||||
0.1811000 1.0000000
|
||||
D 1 1.00
|
||||
30.3900000 1.0000000
|
||||
D 1 1.00
|
||||
6.0920000 1.0000000
|
||||
F 1 1.00
|
||||
0.4810000 1.0000000
|
||||
F 1 1.00
|
||||
0.2550000 1.0000000
|
||||
F 1 1.00
|
||||
12.4820000 1.0000000
|
||||
G 1 1.00
|
||||
0.4150000 1.0000000
|
||||
****
|
||||
|
||||
4723
G09/Small_core/Atoms/cvqz/Be.out
Normal file
4723
G09/Small_core/Atoms/cvqz/Be.out
Normal file
File diff suppressed because it is too large
Load Diff
76
G09/Small_core/Atoms/cvqz/Li.inp
Normal file
76
G09/Small_core/Atoms/cvqz/Li.inp
Normal file
@ -0,0 +1,76 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Li
|
||||
|
||||
Li 0
|
||||
S 9 1.00
|
||||
6601.0000000 0.0001170
|
||||
989.7000000 0.0009110
|
||||
225.7000000 0.0047280
|
||||
64.2900000 0.0191970
|
||||
21.1800000 0.0630470
|
||||
7.7240000 0.1632080
|
||||
3.0030000 0.3148270
|
||||
1.2120000 0.3939360
|
||||
0.4930000 0.1969180
|
||||
S 9 1.00
|
||||
6601.0000000 -0.0000180
|
||||
989.7000000 -0.0001420
|
||||
225.7000000 -0.0007410
|
||||
64.2900000 -0.0030200
|
||||
21.1800000 -0.0101230
|
||||
7.7240000 -0.0270940
|
||||
3.0030000 -0.0573590
|
||||
1.2120000 -0.0938950
|
||||
0.4930000 -0.1210910
|
||||
S 1 1.00
|
||||
0.0951500 1.0000000
|
||||
S 1 1.00
|
||||
0.0479100 1.0000000
|
||||
S 1 1.00
|
||||
0.0222000 1.0000000
|
||||
S 1 1.00
|
||||
5.6140000 1.0000000
|
||||
S 1 1.00
|
||||
1.8600000 1.0000000
|
||||
S 1 1.00
|
||||
0.6160000 1.0000000
|
||||
P 3 1.00
|
||||
6.2500000 0.0033880
|
||||
1.3700000 0.0193160
|
||||
0.3672000 0.0791040
|
||||
P 1 1.00
|
||||
0.1192000 1.0000000
|
||||
P 1 1.00
|
||||
0.0447400 1.0000000
|
||||
P 1 1.00
|
||||
0.0179500 1.0000000
|
||||
P 1 1.00
|
||||
9.7850000 1.0000000
|
||||
P 1 1.00
|
||||
2.5930000 1.0000000
|
||||
P 1 1.00
|
||||
0.6870000 1.0000000
|
||||
D 1 1.00
|
||||
0.3440000 1.0000000
|
||||
D 1 1.00
|
||||
0.1530000 1.0000000
|
||||
D 1 1.00
|
||||
0.0680000 1.0000000
|
||||
D 1 1.00
|
||||
10.6020000 1.0000000
|
||||
D 1 1.00
|
||||
3.0660000 1.0000000
|
||||
F 1 1.00
|
||||
0.2460000 1.0000000
|
||||
F 1 1.00
|
||||
0.1292000 1.0000000
|
||||
F 1 1.00
|
||||
6.6830000 1.0000000
|
||||
G 1 1.00
|
||||
0.2380000 1.0000000
|
||||
****
|
||||
|
||||
4686
G09/Small_core/Atoms/cvqz/Li.out
Normal file
4686
G09/Small_core/Atoms/cvqz/Li.out
Normal file
File diff suppressed because it is too large
Load Diff
129
G09/Small_core/Atoms/cvqz/Na.inp
Normal file
129
G09/Small_core/Atoms/cvqz/Na.inp
Normal file
@ -0,0 +1,129 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Na
|
||||
|
||||
Na 0
|
||||
S 16 1.00
|
||||
1224000.0000000 0.478894D-05
|
||||
183200.0000000 0.372395D-04
|
||||
41700.0000000 0.195831D-03
|
||||
11810.0000000 0.826698D-03
|
||||
3853.0000000 0.300251D-02
|
||||
1391.0000000 0.970310D-02
|
||||
542.5000000 0.282337D-01
|
||||
224.9000000 0.732058D-01
|
||||
97.9300000 0.162897D+00
|
||||
44.3100000 0.288708D+00
|
||||
20.6500000 0.346829D+00
|
||||
9.7290000 0.206865D+00
|
||||
4.2280000 0.328009D-01
|
||||
1.9690000 -0.647736D-03
|
||||
0.8890000 0.145878D-02
|
||||
0.3964000 -0.178346D-03
|
||||
S 16 1.00
|
||||
1224000.0000000 -0.116958D-05
|
||||
183200.0000000 -0.909110D-05
|
||||
41700.0000000 -0.478499D-04
|
||||
11810.0000000 -0.201962D-03
|
||||
3853.0000000 -0.735837D-03
|
||||
1391.0000000 -0.238746D-02
|
||||
542.5000000 -0.704969D-02
|
||||
224.9000000 -0.187856D-01
|
||||
97.9300000 -0.446153D-01
|
||||
44.3100000 -0.897741D-01
|
||||
20.6500000 -0.142940D+00
|
||||
9.7290000 -0.124315D+00
|
||||
4.2280000 0.999648D-01
|
||||
1.9690000 0.417080D+00
|
||||
0.8890000 0.475123D+00
|
||||
0.3964000 0.163268D+00
|
||||
S 16 1.00
|
||||
1224000.0000000 0.175871D-06
|
||||
183200.0000000 0.136594D-05
|
||||
41700.0000000 0.719795D-05
|
||||
11810.0000000 0.303349D-04
|
||||
3853.0000000 0.110752D-03
|
||||
1391.0000000 0.358596D-03
|
||||
542.5000000 0.106272D-02
|
||||
224.9000000 0.282687D-02
|
||||
97.9300000 0.676742D-02
|
||||
44.3100000 0.136480D-01
|
||||
20.6500000 0.222814D-01
|
||||
9.7290000 0.196011D-01
|
||||
4.2280000 -0.167708D-01
|
||||
1.9690000 -0.773734D-01
|
||||
0.8890000 -0.113501D+00
|
||||
0.3964000 -0.139130D+00
|
||||
S 1 1.00
|
||||
0.0699300 1.0000000
|
||||
S 1 1.00
|
||||
0.0328900 1.0000000
|
||||
S 1 1.00
|
||||
0.0161200 1.0000000
|
||||
S 1 1.00
|
||||
24.2820000 1.0000000
|
||||
S 1 1.00
|
||||
4.8740000 1.0000000
|
||||
S 1 1.00
|
||||
0.9780000 1.0000000
|
||||
P 9 1.00
|
||||
413.4000000 0.908196D-03
|
||||
97.9800000 0.741773D-02
|
||||
31.3700000 0.357464D-01
|
||||
11.6200000 0.118520D+00
|
||||
4.6710000 0.261403D+00
|
||||
1.9180000 0.378395D+00
|
||||
0.7775000 0.334632D+00
|
||||
0.3013000 0.126844D+00
|
||||
0.2275000 -0.147117D-01
|
||||
P 9 1.00
|
||||
413.4000000 -0.901741D-04
|
||||
97.9800000 -0.739342D-03
|
||||
31.3700000 -0.357309D-02
|
||||
11.6200000 -0.120142D-01
|
||||
4.6710000 -0.267178D-01
|
||||
1.9180000 -0.392753D-01
|
||||
0.7775000 -0.376083D-01
|
||||
0.3013000 -0.433228D-01
|
||||
0.2275000 0.518003D-01
|
||||
P 1 1.00
|
||||
0.0752700 1.0000000
|
||||
P 1 1.00
|
||||
0.0312600 1.0000000
|
||||
P 1 1.00
|
||||
0.0134200 1.0000000
|
||||
P 1 1.00
|
||||
4.4660000 1.0000000
|
||||
P 1 1.00
|
||||
1.6890000 1.0000000
|
||||
P 1 1.00
|
||||
0.6380000 1.0000000
|
||||
D 1 1.00
|
||||
0.1538000 1.0000000
|
||||
D 1 1.00
|
||||
0.0865000 1.0000000
|
||||
D 1 1.00
|
||||
0.0487000 1.0000000
|
||||
D 1 1.00
|
||||
8.6060000 1.0000000
|
||||
D 1 1.00
|
||||
3.1370000 1.0000000
|
||||
D 1 1.00
|
||||
1.1440000 1.0000000
|
||||
F 1 1.00
|
||||
0.1912000 1.0000000
|
||||
F 1 1.00
|
||||
0.1036000 1.0000000
|
||||
F 1 1.00
|
||||
6.2580000 1.0000000
|
||||
F 1 1.00
|
||||
2.1730000 1.0000000
|
||||
G 1 1.00
|
||||
0.1722000 1.0000000
|
||||
G 1 1.00
|
||||
4.0970000 1.0000000
|
||||
****
|
||||
|
||||
7355
G09/Small_core/Atoms/cvqz/Na.out
Normal file
7355
G09/Small_core/Atoms/cvqz/Na.out
Normal file
File diff suppressed because it is too large
Load Diff
10
G09/Small_core/Atoms/cvqz/run_g09.sh
Executable file
10
G09/Small_core/Atoms/cvqz/run_g09.sh
Executable file
@ -0,0 +1,10 @@
|
||||
#! /bin/bash
|
||||
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
|
||||
|
||||
module load g09/d01
|
||||
|
||||
for INP in $( ls *.inp ); do
|
||||
MOL=${INP%.*}
|
||||
g09 ${MOL}.inp ${MOL}.out
|
||||
done
|
||||
|
||||
16
G09/Small_core/Atoms/cvqz/slurm-44017.out
Normal file
16
G09/Small_core/Atoms/cvqz/slurm-44017.out
Normal file
@ -0,0 +1,16 @@
|
||||
Error: segmentation violation
|
||||
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||
rdx 0000000000008a65, rsp 00007fff6eb66c48, rbp 00007fff6eb66c70
|
||||
rsi 000000000000000b, rdi 0000000000008a65, r8 00007fabec1aa740
|
||||
r9 0000000000000000, r10 00007fff6eb666a0, r11 0000000000000206
|
||||
r12 00007fff6eb67170, r13 000000000238f520, r14 00000000013c5630
|
||||
r15 00007fabdc14a6d8
|
||||
--- traceback not available
|
||||
Error: segmentation violation
|
||||
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||
rdx 0000000000008a69, rsp 00007ffeb1da9f88, rbp 00007ffeb1da9fb0
|
||||
rsi 000000000000000b, rdi 0000000000008a69, r8 00007f8213072740
|
||||
r9 0000000000000000, r10 00007ffeb1da99e0, r11 0000000000000206
|
||||
r12 00007ffeb1daa4b0, r13 000000000238f520, r14 00000000013c5630
|
||||
r15 00007f820469cc28
|
||||
--- traceback not available
|
||||
0
G09/Small_core/Atoms/cvqz/slurm-44026.out
Normal file
0
G09/Small_core/Atoms/cvqz/slurm-44026.out
Normal file
58
G09/Small_core/Atoms/cvtz/Be.inp
Normal file
58
G09/Small_core/Atoms/cvtz/Be.inp
Normal file
@ -0,0 +1,58 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,1
|
||||
Be
|
||||
|
||||
Be 0
|
||||
S 9 1.00
|
||||
6863.0000000 0.0002360
|
||||
1030.0000000 0.0018260
|
||||
234.7000000 0.0094520
|
||||
66.5600000 0.0379570
|
||||
21.6900000 0.1199650
|
||||
7.7340000 0.2821620
|
||||
2.9160000 0.4274040
|
||||
1.1300000 0.2662780
|
||||
0.1101000 -0.0072750
|
||||
S 9 1.00
|
||||
6863.0000000 -0.0000430
|
||||
1030.0000000 -0.0003330
|
||||
234.7000000 -0.0017360
|
||||
66.5600000 -0.0070120
|
||||
21.6900000 -0.0231260
|
||||
7.7340000 -0.0581380
|
||||
2.9160000 -0.1145560
|
||||
1.1300000 -0.1359080
|
||||
0.1101000 0.5774410
|
||||
S 1 1.00
|
||||
0.2577000 1.0000000
|
||||
S 1 1.00
|
||||
0.0440900 1.0000000
|
||||
S 1 1.00
|
||||
4.6040000 1.0000000
|
||||
S 1 1.00
|
||||
1.6170000 1.0000000
|
||||
P 3 1.00
|
||||
7.4360000 0.0107360
|
||||
1.5770000 0.0628540
|
||||
0.4352000 0.2481800
|
||||
P 1 1.00
|
||||
0.1438000 1.0000000
|
||||
P 1 1.00
|
||||
0.0499400 1.0000000
|
||||
P 1 1.00
|
||||
14.4970000 1.0000000
|
||||
P 1 1.00
|
||||
3.7870000 1.0000000
|
||||
D 1 1.00
|
||||
0.3480000 1.0000000
|
||||
D 1 1.00
|
||||
0.1803000 1.0000000
|
||||
D 1 1.00
|
||||
9.1830000 1.0000000
|
||||
F 1 1.00
|
||||
0.3250000 1.0000000
|
||||
****
|
||||
|
||||
1850
G09/Small_core/Atoms/cvtz/Be.out
Normal file
1850
G09/Small_core/Atoms/cvtz/Be.out
Normal file
File diff suppressed because it is too large
Load Diff
58
G09/Small_core/Atoms/cvtz/Li.inp
Normal file
58
G09/Small_core/Atoms/cvtz/Li.inp
Normal file
@ -0,0 +1,58 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Li
|
||||
|
||||
Li 0
|
||||
S 9 1.00
|
||||
5988.0000000 0.0001330
|
||||
898.9000000 0.0010250
|
||||
205.9000000 0.0052720
|
||||
59.2400000 0.0209290
|
||||
19.8700000 0.0663400
|
||||
7.4060000 0.1657750
|
||||
2.9300000 0.3150380
|
||||
1.1890000 0.3935230
|
||||
0.4798000 0.1908700
|
||||
S 9 1.00
|
||||
5988.0000000 -0.0000210
|
||||
898.9000000 -0.0001610
|
||||
205.9000000 -0.0008200
|
||||
59.2400000 -0.0033260
|
||||
19.8700000 -0.0105190
|
||||
7.4060000 -0.0280970
|
||||
2.9300000 -0.0559360
|
||||
1.1890000 -0.0992370
|
||||
0.4798000 -0.1121890
|
||||
S 1 1.00
|
||||
0.0750900 1.0000000
|
||||
S 1 1.00
|
||||
0.0283200 1.0000000
|
||||
S 1 1.00
|
||||
1.9740000 1.0000000
|
||||
S 1 1.00
|
||||
0.6830000 1.0000000
|
||||
P 3 1.00
|
||||
3.2660000 0.0086300
|
||||
0.6511000 0.0475380
|
||||
0.1696000 0.2097720
|
||||
P 1 1.00
|
||||
0.0557800 1.0000000
|
||||
P 1 1.00
|
||||
0.0205000 1.0000000
|
||||
P 1 1.00
|
||||
7.3200000 1.0000000
|
||||
P 1 1.00
|
||||
1.8750000 1.0000000
|
||||
D 1 1.00
|
||||
0.1874000 1.0000000
|
||||
D 1 1.00
|
||||
0.0801000 1.0000000
|
||||
D 1 1.00
|
||||
4.9120000 1.0000000
|
||||
F 1 1.00
|
||||
0.1829000 1.0000000
|
||||
****
|
||||
|
||||
1843
G09/Small_core/Atoms/cvtz/Li.out
Normal file
1843
G09/Small_core/Atoms/cvtz/Li.out
Normal file
File diff suppressed because it is too large
Load Diff
101
G09/Small_core/Atoms/cvtz/Na.inp
Normal file
101
G09/Small_core/Atoms/cvtz/Na.inp
Normal file
@ -0,0 +1,101 @@
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
|
||||
|
||||
G2
|
||||
|
||||
0,2
|
||||
Na
|
||||
|
||||
Na 0
|
||||
S 14 1.00
|
||||
423000.0000000 0.180618D-04
|
||||
63340.0000000 0.140430D-03
|
||||
14410.0000000 0.738438D-03
|
||||
4077.0000000 0.311182D-02
|
||||
1328.0000000 0.112081D-01
|
||||
478.6000000 0.352828D-01
|
||||
186.2000000 0.959897D-01
|
||||
76.9200000 0.213735D+00
|
||||
33.3200000 0.348688D+00
|
||||
15.0000000 0.324566D+00
|
||||
6.8690000 0.112633D+00
|
||||
2.6830000 0.706797D-02
|
||||
1.1090000 0.598010D-03
|
||||
0.0601500 -0.530870D-05
|
||||
S 14 1.00
|
||||
423000.0000000 -0.440653D-05
|
||||
63340.0000000 -0.343443D-04
|
||||
14410.0000000 -0.180114D-03
|
||||
4077.0000000 -0.763900D-03
|
||||
1328.0000000 -0.275248D-02
|
||||
478.6000000 -0.886016D-02
|
||||
186.2000000 -0.247939D-01
|
||||
76.9200000 -0.605995D-01
|
||||
33.3200000 -0.116446D+00
|
||||
15.0000000 -0.162437D+00
|
||||
6.8690000 -0.438891D-01
|
||||
2.6830000 0.337917D+00
|
||||
1.1090000 0.561347D+00
|
||||
0.0601500 0.406754D-02
|
||||
S 14 1.00
|
||||
423000.0000000 0.663019D-06
|
||||
63340.0000000 0.515769D-05
|
||||
14410.0000000 0.271250D-04
|
||||
4077.0000000 0.114635D-03
|
||||
1328.0000000 0.415118D-03
|
||||
478.6000000 0.132978D-02
|
||||
186.2000000 0.375595D-02
|
||||
76.9200000 0.914025D-02
|
||||
33.3200000 0.179859D-01
|
||||
15.0000000 0.251477D-01
|
||||
6.8690000 0.763522D-02
|
||||
2.6830000 -0.614589D-01
|
||||
1.1090000 -0.115721D+00
|
||||
0.0601500 0.626406D+00
|
||||
S 1 1.00
|
||||
0.4540000 1.0000000
|
||||
S 1 1.00
|
||||
0.0238200 1.0000000
|
||||
S 1 1.00
|
||||
4.1890000 1.0000000
|
||||
S 1 1.00
|
||||
0.6260000 1.0000000
|
||||
P 8 1.00
|
||||
243.3000000 0.224392D-02
|
||||
57.3900000 0.173997D-01
|
||||
18.1000000 0.774125D-01
|
||||
6.5750000 0.219102D+00
|
||||
2.5210000 0.378522D+00
|
||||
0.9607000 0.394902D+00
|
||||
0.3512000 0.160424D+00
|
||||
0.0982700 0.233311D-02
|
||||
P 8 1.00
|
||||
243.3000000 -0.222401D-03
|
||||
57.3900000 -0.174277D-02
|
||||
18.1000000 -0.775456D-02
|
||||
6.5750000 -0.225187D-01
|
||||
2.5210000 -0.384330D-01
|
||||
0.9607000 -0.450177D-01
|
||||
0.3512000 -0.192132D-01
|
||||
0.0982700 0.182697D+00
|
||||
P 1 1.00
|
||||
0.0373400 1.0000000
|
||||
P 1 1.00
|
||||
0.0150000 1.0000000
|
||||
P 1 1.00
|
||||
1.5690000 1.0000000
|
||||
P 1 1.00
|
||||
0.5120000 1.0000000
|
||||
D 1 1.00
|
||||
0.1367000 1.0000000
|
||||
D 1 1.00
|
||||
0.0636000 1.0000000
|
||||
D 1 1.00
|
||||
5.4040000 1.0000000
|
||||
D 1 1.00
|
||||
1.5300000 1.0000000
|
||||
F 1 1.00
|
||||
0.1397000 1.0000000
|
||||
F 1 1.00
|
||||
3.4650000 1.0000000
|
||||
****
|
||||
|
||||
2839
G09/Small_core/Atoms/cvtz/Na.out
Normal file
2839
G09/Small_core/Atoms/cvtz/Na.out
Normal file
File diff suppressed because it is too large
Load Diff
10
G09/Small_core/Atoms/cvtz/run_g09.sh
Executable file
10
G09/Small_core/Atoms/cvtz/run_g09.sh
Executable file
@ -0,0 +1,10 @@
|
||||
#! /bin/bash
|
||||
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
|
||||
|
||||
module load g09/d01
|
||||
|
||||
for INP in $( ls *.inp ); do
|
||||
MOL=${INP%.*}
|
||||
g09 ${MOL}.inp ${MOL}.out
|
||||
done
|
||||
|
||||
16
G09/Small_core/Atoms/cvtz/slurm-44016.out
Normal file
16
G09/Small_core/Atoms/cvtz/slurm-44016.out
Normal file
@ -0,0 +1,16 @@
|
||||
Error: segmentation violation
|
||||
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||
rdx 0000000000008a3f, rsp 00007ffe92892698, rbp 00007ffe928926c0
|
||||
rsi 000000000000000b, rdi 0000000000008a3f, r8 00007f3460422740
|
||||
r9 0000000000000000, r10 00007ffe92892120, r11 0000000000000202
|
||||
r12 00007ffe92892bc0, r13 000000000238f520, r14 00000000013c5630
|
||||
r15 00007f344fa571c8
|
||||
--- traceback not available
|
||||
Error: segmentation violation
|
||||
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||
rdx 0000000000008a41, rsp 00007fffe879cf88, rbp 00007fffe879cfb0
|
||||
rsi 000000000000000b, rdi 0000000000008a41, r8 00007ffa59609740
|
||||
r9 0000000000000000, r10 00007fffe879c9e0, r11 0000000000000206
|
||||
r12 00007fffe879d4b0, r13 000000000238f520, r14 00000000013c5630
|
||||
r15 00007ffa4912e488
|
||||
--- traceback not available
|
||||
16
G09/Small_core/Atoms/cvtz/slurm-44018.out
Normal file
16
G09/Small_core/Atoms/cvtz/slurm-44018.out
Normal file
@ -0,0 +1,16 @@
|
||||
Error: segmentation violation
|
||||
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||
rdx 0000000000008a8d, rsp 00007ffe9e25f0f8, rbp 00007ffe9e25f120
|
||||
rsi 000000000000000b, rdi 0000000000008a8d, r8 00007fdbe101d740
|
||||
r9 0000000000000000, r10 00007ffe9e25eb60, r11 0000000000000202
|
||||
r12 00007ffe9e25f620, r13 000000000238f520, r14 00000000013c5630
|
||||
r15 00007fdbd0413668
|
||||
--- traceback not available
|
||||
Error: segmentation violation
|
||||
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||
rdx 0000000000008a8f, rsp 00007ffdbaadbe38, rbp 00007ffdbaadbe60
|
||||
rsi 000000000000000b, rdi 0000000000008a8f, r8 00007fa39bbfd740
|
||||
r9 0000000000000000, r10 00007ffdbaadb8a0, r11 0000000000000202
|
||||
r12 00007ffdbaadc360, r13 000000000238f520, r14 00000000013c5630
|
||||
r15 00007fa38b2321a8
|
||||
--- traceback not available
|
||||
0
G09/Small_core/Atoms/cvtz/slurm-44025.out
Normal file
0
G09/Small_core/Atoms/cvtz/slurm-44025.out
Normal file
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user