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updated test case

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This commit is contained in:
Niri Govind 2016-09-28 23:06:04 +00:00
parent be3be2e260
commit 1c0ed71ba7
2 changed files with 205 additions and 200 deletions
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2
QA/tests/xe-zora-mp-so/xe-zora-mp-so.nw
View file

@ -18,7 +18,7 @@ end
relativistic
zora on
# 1 = modbas.4c, 2=modbas.2c
modelpotential 1
modelpotential 2
end
task sodft energy

403
QA/tests/xe-zora-mp-so/xe-zora-mp-so.out
View file

@ -23,7 +23,7 @@ end
relativistic
zora on
# 1 = modbas.4c, 2=modbas.2c
modelpotential 1
modelpotential 2
end
task sodft energy
@ -69,9 +69,9 @@ task sodft energy
hostname = kohn
program = ../../../bin/LINUX64/nwchem
date = Tue Sep 27 15:39:09 2016
date = Wed Sep 28 16:00:37 2016
compiled = Tue_Sep_27_15:31:23_2016
compiled = Wed_Sep_28_15:41:19_2016
source = /home/niri/nwchem/nwchem-trunk
nwchem branch = Development
nwchem revision = 28547
@ -88,8 +88,8 @@ task sodft energy
Memory information
------------------
heap = 13107198 doubles = 100.0 Mbytes
stack = 13107195 doubles = 100.0 Mbytes
heap = 13107194 doubles = 100.0 Mbytes
stack = 13107199 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428793 doubles = 400.0 Mbytes
verify = yes
@ -220,7 +220,7 @@ task sodft energy
C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005)
Reading model potential file:
/home/niri/nwchem/nwchem-trunk/src/basis/libraries/rel-modelpotentials/modbas.4c
/home/niri/nwchem/nwchem-trunk/src/basis/libraries/rel-modelpotentials/modbas.2c
NWChem DFT Module
@ -319,7 +319,7 @@ task sodft energy
Grid_pts file = ./xe-zora-mp-so.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 28 Max. recs in file = 1095851
Max. records in memory = 28 Max. recs in file = 1095881
Wrote atomic ZORA corrections to ./xe-zora-mp-so.zora_so
@ -346,7 +346,7 @@ task sodft energy
Integral file = ./xe-zora-mp-so.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 3 Max. records in file = 205488
Max. records in memory = 3 Max. records in file = 205492
No. of bits per label = 8 No. of bits per value = 64
@ -354,292 +354,297 @@ File balance: exchanges= 0 moved= 0 time= 0.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.56 12560486
Stack Space remaining (MW): 13.10 13095604
Heap Space remaining (MW): 12.56 12560482
Stack Space remaining (MW): 13.10 13095612
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -7498.1969604673 -7.50D+03 2.06D-02 3.24D+01 1.9
d= 0,ls=0.0,diis 1 -7498.0976599046 -7.50D+03 2.06D-02 3.24D+01 1.9
2.06D-02 3.24D+01
d= 0,ls=0.0,diis 2 -7498.2587035591 -6.17D-02 1.13D-02 2.15D-02 2.0
1.13D-02 2.15D-02
d= 0,ls=0.0,diis 3 -7498.2623278561 -3.62D-03 4.79D-03 1.16D-02 2.0
d= 0,ls=0.0,diis 2 -7498.1593629780 -6.17D-02 1.13D-02 2.14D-02 2.0
1.13D-02 2.14D-02
d= 0,ls=0.0,diis 3 -7498.1629860025 -3.62D-03 4.79D-03 1.16D-02 2.1
4.79D-03 1.16D-02
d= 0,ls=0.0,diis 4 -7498.2666538745 -4.33D-03 8.06D-05 1.98D-06 2.1
8.06D-05 1.98D-06
d= 0,ls=0.0,diis 5 -7498.2666549752 -1.10D-06 2.28D-06 5.69D-09 2.2
2.28D-06 5.69D-09
d= 0,ls=0.0,diis 6 -7498.2666556402 -6.65D-07 5.99D-08 1.12D-12 2.3
d= 0,ls=0.0,diis 4 -7498.1673108479 -4.32D-03 8.05D-05 1.98D-06 2.2
8.05D-05 1.98D-06
d= 0,ls=0.0,diis 5 -7498.1673119480 -1.10D-06 2.28D-06 5.68D-09 2.3
2.28D-06 5.68D-09
d= 0,ls=0.0,diis 6 -7498.1673126130 -6.65D-07 5.99D-08 1.12D-12 2.4
5.99D-08 1.12D-12
zoraso: enough mem for repl
Total DFT energy = -7498.266655640195
One electron energy = -10207.485193424904
Coulomb energy = 2885.046638516885
Exchange-Corr. energy = -175.828100732177
Total DFT energy = -7498.167312612965
One electron energy = -10207.384544822331
Coulomb energy = 2885.045288403988
Exchange-Corr. energy = -175.828056194622
Nuclear repulsion energy = 0.000000000000
Scaling correction = 98.787975114634
Scaling correction = 98.789010153184
Numeric. integr. density = 53.999999999756
Total iterative time = 1.4s
Total iterative time = 1.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 45 Occ=1.000000D+00 E=-2.257615D+00
MO Center= -1.3D-15, 2.5D-16, 5.8D-16, r^2= 9.3D-02
Vector 45 Occ=1.000000D+00 E=-2.257630D+00
MO Center= -2.8D-17, -2.7D-16, 2.2D-17, r^2= 8.8D-02
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
30 0.587909 -0.127143 1 Xe d 1 66 0.455606 0.021478 1 Xe d 1
63 0.007579 0.450794 1 Xe d -2 28 0.111986 -0.371630 1 Xe d -1
65 -0.187303 0.207092 1 Xe d 0 29 0.263129 0.055126 1 Xe d 0
25 -0.233813 0.050565 1 Xe d 1 27 0.005066 0.239148 1 Xe d -2
61 -0.181195 -0.008542 1 Xe d 1 58 -0.003014 -0.179282 1 Xe d -2
31 0.303833 -0.591205 1 Xe d 2 27 0.507351 0.372407 1 Xe d -2
65 -0.011228 0.301431 1 Xe d 0 29 -0.170422 0.244043 1 Xe d 0
26 -0.120835 0.235124 1 Xe d 2 22 -0.201775 -0.148107 1 Xe d -2
66 -0.029819 0.224752 1 Xe d 1 30 -0.002480 -0.179342 1 Xe d 1
64 0.057044 0.166968 1 Xe d -1 28 0.168720 0.015446 1 Xe d -1
Vector 46 Occ=1.000000D+00 E=-2.257615D+00
MO Center= -2.9D-16, -8.9D-17, -1.6D-16, r^2= 5.6D-02
Vector 46 Occ=1.000000D+00 E=-2.257630D+00
MO Center= -6.0D-17, 1.4D-16, 2.3D-17, r^2= 4.3D-02
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
28 0.109297 0.552939 1 Xe d -1 66 0.513217 0.041805 1 Xe d 1
29 0.424100 0.034063 1 Xe d 0 63 0.013467 -0.390273 1 Xe d -2
65 -0.262659 0.212633 1 Xe d 0 30 -0.249646 -0.136231 1 Xe d 1
23 -0.043468 -0.219905 1 Xe d -1 27 -0.034235 0.210461 1 Xe d -2
61 -0.204108 -0.016626 1 Xe d 1 24 -0.168666 -0.013547 1 Xe d 0
29 -0.216253 0.496722 1 Xe d 0 64 0.444091 0.255054 1 Xe d -1
31 -0.145347 0.443694 1 Xe d 2 65 0.088103 0.405153 1 Xe d 0
27 -0.286386 -0.015147 1 Xe d -2 30 -0.057826 -0.256877 1 Xe d 1
28 0.210954 -0.043907 1 Xe d -1 24 0.086004 -0.197548 1 Xe d 0
59 -0.176616 -0.101436 1 Xe d -1 26 0.057805 -0.176458 1 Xe d 2
Vector 47 Occ=1.000000D+00 E=-7.091096D-01
MO Center= -1.1D-14, -7.0D-15, 3.8D-15, r^2= 6.7D-01
Vector 47 Occ=1.000000D+00 E=-7.090975D-01
MO Center= -2.3D-19, 6.9D-19, 2.5D-16, r^2= 7.1D-06
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
5 0.640288 -0.512376 1 Xe s 4 0.460202 -0.368267 1 Xe s
6 -0.264275 0.211480 1 Xe s 3 -0.214542 0.171683 1 Xe s
41 0.820019 0.003229 1 Xe s 40 0.589415 0.002321 1 Xe s
42 -0.338503 -0.001333 1 Xe s 39 -0.274780 -0.001082 1 Xe s
Vector 48 Occ=1.000000D+00 E=-7.091096D-01
MO Center= 1.2D-19, -2.8D-19, 3.0D-17, r^2= 1.2D-06
Vector 48 Occ=1.000000D+00 E=-7.090975D-01
MO Center= 9.8D-15, 3.9D-14, -7.9D-15, r^2= 1.1D+00
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
41 -0.820058 0.001286 1 Xe s 40 -0.589411 0.000924 1 Xe s
42 0.338474 -0.000531 1 Xe s 39 0.274778 -0.000431 1 Xe s
5 0.814635 0.093866 1 Xe s 4 0.585545 0.067469 1 Xe s
6 -0.336281 -0.038748 1 Xe s 3 -0.272976 -0.031454 1 Xe s
Vector 49 Occ=1.000000D+00 E=-3.278208D-01
MO Center= -1.1D-15, 3.9D-15, 2.2D-15, r^2= 5.4D-01
Vector 49 Occ=1.000000D+00 E=-3.278142D-01
MO Center= 1.6D-14, -1.8D-14, -2.6D-15, r^2= 5.4D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
16 0.303624 0.491199 1 Xe px 17 0.491199 -0.303624 1 Xe py
54 -0.303624 -0.491199 1 Xe pz 13 0.167352 0.270740 1 Xe px
14 0.270740 -0.167352 1 Xe py 51 -0.167352 -0.270740 1 Xe pz
54 0.302103 -0.488485 1 Xe pz 17 0.488485 0.302103 1 Xe py
16 -0.302103 0.488485 1 Xe px 51 0.166517 -0.269250 1 Xe pz
14 0.269250 0.166517 1 Xe py 13 -0.166517 0.269250 1 Xe px
Vector 50 Occ=1.000000D+00 E=-3.278208D-01
MO Center= -3.3D-15, -2.7D-15, 1.8D-15, r^2= 4.9D-01
Vector 50 Occ=1.000000D+00 E=-3.278142D-01
MO Center= -1.2D-15, 1.2D-15, 3.9D-16, r^2= 2.3D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
18 0.550078 0.175723 1 Xe pz 53 -0.175723 0.550078 1 Xe py
52 0.550078 0.175723 1 Xe px 15 0.303193 0.096855 1 Xe pz
50 -0.096855 0.303193 1 Xe py 49 0.303193 0.096855 1 Xe px
52 -0.374032 -0.435872 1 Xe px 53 0.435872 -0.374032 1 Xe py
18 -0.374032 -0.435872 1 Xe pz 49 -0.206164 -0.240250 1 Xe px
50 0.240250 -0.206164 1 Xe py 15 -0.206164 -0.240250 1 Xe pz
Vector 51 Occ=1.000000D+00 E=-2.996364D-01
MO Center= -8.9D-15, -9.9D-15, 8.4D-16, r^2= 8.5D-01
Vector 51 Occ=1.000000D+00 E=-2.996398D-01
MO Center= 9.4D-16, 2.5D-15, 6.0D-16, r^2= 2.6D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
17 0.579082 0.384004 1 Xe py 16 0.326800 -0.550578 1 Xe px
14 0.337658 0.223909 1 Xe py 13 0.190554 -0.321037 1 Xe px
11 0.149321 0.099018 1 Xe py 20 0.141273 0.093682 1 Xe py
10 0.084268 -0.141971 1 Xe px 19 0.079726 -0.134319 1 Xe px
18 0.315966 0.512081 1 Xe pz 52 0.072577 -0.451731 1 Xe px
53 0.060350 -0.388543 1 Xe py 15 0.184238 0.298591 1 Xe pz
54 -0.264981 0.182481 1 Xe pz 49 0.042319 -0.263401 1 Xe px
16 -0.187238 0.163357 1 Xe px 50 0.035190 -0.226557 1 Xe py
51 -0.154509 0.106403 1 Xe pz 12 0.081475 0.132045 1 Xe pz
Vector 52 Occ=1.000000D+00 E=-2.996364D-01
MO Center= -4.2D-15, -1.5D-15, -8.0D-16, r^2= 3.2D-01
Vector 52 Occ=1.000000D+00 E=-2.996398D-01
MO Center= 3.0D-15, -3.2D-16, 1.1D-15, r^2= 1.4D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
54 0.371020 -0.595223 1 Xe pz 51 0.216338 -0.347070 1 Xe pz
16 0.181312 -0.355096 1 Xe px 17 -0.240127 -0.189708 1 Xe py
18 0.275861 -0.002832 1 Xe pz 53 -0.083327 -0.250888 1 Xe py
13 0.105721 -0.207054 1 Xe px 48 0.095670 -0.153483 1 Xe pz
14 -0.140016 -0.110617 1 Xe py 57 0.090514 -0.145211 1 Xe pz
53 -0.580886 -0.241420 1 Xe py 52 0.508980 -0.281036 1 Xe px
18 -0.267560 -0.299850 1 Xe pz 50 -0.338711 -0.140771 1 Xe py
49 0.296783 -0.163870 1 Xe px 15 -0.156012 -0.174841 1 Xe pz
47 -0.149787 -0.062253 1 Xe py 56 -0.141712 -0.058897 1 Xe py
Vector 53 Occ=1.000000D+00 E=-2.996364D-01
MO Center= -5.1D-16, -9.4D-16, -2.9D-15, r^2= 2.9D-01
Vector 53 Occ=1.000000D+00 E=-2.996398D-01
MO Center= 1.7D-15, 1.7D-15, -1.2D-15, r^2= 3.7D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
52 -0.740250 0.110992 1 Xe px 49 -0.431633 0.064718 1 Xe px
53 0.223150 0.349602 1 Xe py 18 0.390648 0.112158 1 Xe pz
50 0.130117 0.203850 1 Xe py 15 0.227783 0.065399 1 Xe pz
46 -0.190879 0.028620 1 Xe px 55 -0.180591 0.027078 1 Xe px
54 0.189767 -0.674838 1 Xe pz 51 0.110652 -0.393494 1 Xe pz
16 0.112966 -0.333895 1 Xe px 17 -0.340942 -0.076800 1 Xe py
18 0.249294 0.075414 1 Xe pz 52 -0.078393 -0.201761 1 Xe px
53 -0.126347 -0.170901 1 Xe py 13 0.065870 -0.194692 1 Xe px
14 -0.198801 -0.044782 1 Xe py 48 0.048933 -0.174014 1 Xe pz
Vector 54 Occ=1.000000D+00 E=-2.996364D-01
MO Center= -4.5D-15, -2.7D-15, 3.2D-15, r^2= 6.8D-01
Vector 54 Occ=1.000000D+00 E=-2.996398D-01
MO Center= -2.6D-15, -5.5D-15, -1.9D-15, r^2= 8.7D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
18 -0.574352 0.163863 1 Xe pz 53 0.324041 0.501133 1 Xe py
15 -0.334899 0.095547 1 Xe pz 50 0.188945 0.292206 1 Xe py
54 0.094145 -0.305670 1 Xe pz 51 0.054895 -0.178233 1 Xe pz
52 0.073219 0.160178 1 Xe px 16 0.055476 -0.162579 1 Xe px
12 -0.148101 0.042253 1 Xe pz 47 0.083556 0.129221 1 Xe py
17 -0.544175 -0.416388 1 Xe py 16 -0.394500 0.506359 1 Xe px
14 -0.317305 -0.242793 1 Xe py 13 -0.230031 0.295254 1 Xe px
11 -0.140321 -0.107370 1 Xe py 20 -0.132756 -0.101582 1 Xe py
10 -0.101726 0.130570 1 Xe px 19 -0.096242 0.123531 1 Xe px
Vector 55 Occ=0.000000D+00 E= 1.666639D-01
MO Center= -2.3D-16, -3.0D-16, 7.8D-16, r^2= 1.3D-01
Vector 55 Occ=0.000000D+00 E= 1.666682D-01
MO Center= 7.1D-16, 4.8D-16, -5.9D-15, r^2= 1.2D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
55 0.209247 0.749881 1 Xe px 21 0.209247 0.749881 1 Xe pz
56 -0.749881 0.209247 1 Xe py 52 -0.181178 -0.649289 1 Xe px
18 -0.181178 -0.649289 1 Xe pz 53 0.649289 -0.181178 1 Xe py
49 -0.068269 -0.244657 1 Xe px 15 -0.068269 -0.244657 1 Xe pz
50 0.244657 -0.068269 1 Xe py
21 0.207829 0.750229 1 Xe pz 55 0.207829 0.750229 1 Xe px
56 -0.750229 0.207829 1 Xe py 18 -0.179952 -0.649600 1 Xe pz
52 -0.179952 -0.649600 1 Xe px 53 0.649600 -0.179952 1 Xe py
15 -0.067809 -0.244780 1 Xe pz 49 -0.067809 -0.244780 1 Xe px
50 0.244780 -0.067809 1 Xe py
Vector 56 Occ=0.000000D+00 E= 1.666639D-01
MO Center= -2.4D-14, -3.9D-14, -6.5D-15, r^2= 1.7D+00
Vector 56 Occ=0.000000D+00 E= 1.666682D-01
MO Center= 5.6D-15, -1.0D-15, -1.9D-15, r^2= 1.7D+00
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
57 -0.361605 -0.689454 1 Xe pz 19 0.361605 0.689454 1 Xe px
20 0.689454 -0.361605 1 Xe py 54 0.313098 0.596968 1 Xe pz
16 -0.313098 -0.596968 1 Xe px 17 -0.596968 0.313098 1 Xe py
51 0.117978 0.224942 1 Xe pz 13 -0.117978 -0.224942 1 Xe px
14 -0.224942 0.117978 1 Xe py
57 0.772312 -0.097828 1 Xe pz 19 -0.772312 0.097828 1 Xe px
20 0.097828 0.772312 1 Xe py 54 -0.668721 0.084707 1 Xe pz
16 0.668721 -0.084707 1 Xe px 17 -0.084707 -0.668721 1 Xe py
51 -0.251985 0.031919 1 Xe pz 13 0.251985 -0.031919 1 Xe px
14 -0.031919 -0.251985 1 Xe py
Vector 57 Occ=0.000000D+00 E= 1.837785D-01
MO Center= -9.3D-15, -2.9D-14, 4.0D-15, r^2= 1.3D+00
Vector 57 Occ=0.000000D+00 E= 1.837772D-01
MO Center= -3.0D-16, 9.9D-16, 1.4D-15, r^2= 6.6D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
19 0.213200 -1.018470 1 Xe px 16 -0.192859 0.921297 1 Xe px
20 0.645898 -0.104962 1 Xe py 17 -0.584272 0.094948 1 Xe py
57 0.318162 -0.372572 1 Xe pz 54 -0.287806 0.337025 1 Xe pz
13 -0.076428 0.365102 1 Xe px 14 -0.231542 0.037627 1 Xe py
51 -0.114055 0.133560 1 Xe pz 10 -0.032039 0.153053 1 Xe px
57 0.666426 -0.815676 1 Xe pz 54 -0.602842 0.737851 1 Xe pz
20 -0.419247 -0.475665 1 Xe py 17 0.379246 0.430282 1 Xe py
19 0.190761 -0.396429 1 Xe px 16 -0.172560 0.358605 1 Xe px
51 -0.238901 0.292405 1 Xe pz 14 0.150292 0.170517 1 Xe py
21 0.156129 -0.146823 1 Xe pz 18 -0.141233 0.132815 1 Xe pz
Vector 58 Occ=0.000000D+00 E= 1.837785D-01
MO Center= -3.9D-16, -4.5D-15, -2.2D-15, r^2= 2.3D+00
Vector 58 Occ=0.000000D+00 E= 1.837772D-01
MO Center= 1.9D-15, -9.0D-16, 2.7D-16, r^2= 9.5D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
57 0.431768 -0.800131 1 Xe pz 20 -0.845734 -0.153438 1 Xe py
54 -0.390573 0.723790 1 Xe pz 17 0.765042 0.138798 1 Xe py
51 -0.154780 0.286831 1 Xe pz 14 0.303179 0.055004 1 Xe py
19 0.278330 0.045603 1 Xe px 21 -0.172462 0.210916 1 Xe pz
16 -0.251775 -0.041252 1 Xe px 55 0.068839 -0.245512 1 Xe px
55 0.182320 0.851405 1 Xe px 21 -0.573154 -0.650105 1 Xe pz
52 -0.164925 -0.770172 1 Xe px 18 0.518469 0.588078 1 Xe pz
56 0.201300 0.390833 1 Xe py 53 -0.182094 -0.353544 1 Xe py
49 -0.065358 -0.305213 1 Xe px 15 0.205465 0.233051 1 Xe pz
57 0.180900 0.168129 1 Xe pz 54 -0.163640 -0.152088 1 Xe pz
Vector 59 Occ=0.000000D+00 E= 1.837785D-01
MO Center= 1.6D-15, -1.7D-15, 5.8D-16, r^2= 1.3D-01
Vector 59 Occ=0.000000D+00 E= 1.837772D-01
MO Center= -1.2D-14, -1.3D-15, 2.2D-15, r^2= 2.3D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
56 1.054556 -0.060302 1 Xe py 53 -0.953941 0.054549 1 Xe py
55 0.274596 0.548835 1 Xe px 52 -0.248397 -0.496471 1 Xe px
21 -0.214294 0.505721 1 Xe pz 18 0.193848 -0.457470 1 Xe pz
50 -0.378038 0.021617 1 Xe py 49 -0.098437 -0.196747 1 Xe px
15 0.076820 -0.181291 1 Xe pz 47 -0.158476 0.009062 1 Xe py
56 -0.980140 -0.186363 1 Xe py 53 0.886624 0.168582 1 Xe py
55 0.475173 -0.418940 1 Xe px 21 -0.288811 -0.561201 1 Xe pz
52 -0.429837 0.378968 1 Xe px 18 0.261255 0.507656 1 Xe pz
50 0.351362 0.066808 1 Xe py 49 -0.170341 0.150182 1 Xe px
15 0.103533 0.201180 1 Xe pz
Vector 60 Occ=0.000000D+00 E= 1.837785D-01
MO Center= 5.5D-15, -1.0D-14, 3.9D-14, r^2= 5.7D-01
Vector 60 Occ=0.000000D+00 E= 1.837772D-01
MO Center= 5.0D-14, -1.8D-15, -1.0D-15, r^2= 2.7D+00
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
21 -0.414919 0.791899 1 Xe pz 55 0.164103 -0.842765 1 Xe px
18 0.375331 -0.716344 1 Xe pz 52 -0.148446 0.762356 1 Xe px
57 -0.129000 0.335773 1 Xe pz 54 0.116692 -0.303737 1 Xe pz
15 0.148740 -0.283881 1 Xe pz 49 -0.058828 0.302115 1 Xe px
56 -0.050865 0.250816 1 Xe py 53 0.046012 -0.226886 1 Xe py
19 0.989410 -0.123246 1 Xe px 16 -0.895009 0.111487 1 Xe px
20 0.004511 0.878685 1 Xe py 17 -0.004081 -0.794849 1 Xe py
13 -0.354685 0.044182 1 Xe px 14 -0.001617 -0.314993 1 Xe py
57 0.110725 -0.118735 1 Xe pz
Vector 61 Occ=0.000000D+00 E= 2.562752D-01
MO Center= 1.1D-13, 9.4D-14, -5.0D-14, r^2= 2.8D+00
Vector 61 Occ=0.000000D+00 E= 2.562860D-01
MO Center= -4.0D-18, 3.4D-19, -2.1D-17, r^2= 1.5D-06
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
6 -2.142648 -0.248892 1 Xe s 5 -2.074353 -0.240959 1 Xe s
3 0.332026 0.038568 1 Xe s
42 -2.154308 -0.097022 1 Xe s 41 -2.085658 -0.093931 1 Xe s
39 0.333846 0.015035 1 Xe s
Vector 62 Occ=0.000000D+00 E= 2.562752D-01
MO Center= -9.7D-17, -7.3D-18, 1.3D-15, r^2= 9.5D-05
Vector 62 Occ=0.000000D+00 E= 2.562860D-01
MO Center= 5.5D-15, -3.0D-15, -9.3D-15, r^2= 1.5D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
42 -2.145639 -0.221627 1 Xe s 41 -2.077249 -0.214563 1 Xe s
39 0.332490 0.034344 1 Xe s
6 -0.492321 2.099542 1 Xe s 5 -0.476633 2.032637 1 Xe s
3 0.076293 -0.325359 1 Xe s
Vector 63 Occ=0.000000D+00 E= 2.796829D-01
MO Center= 5.9D-15, 6.3D-15, -1.5D-15, r^2= 6.8D-01
Vector 63 Occ=0.000000D+00 E= 2.796789D-01
MO Center= -2.9D-15, 3.1D-15, 2.8D-15, r^2= 6.8D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
36 -0.589638 -0.205294 1 Xe d 2 32 -0.205294 0.589638 1 Xe d -2
71 -0.292976 -0.256030 1 Xe d 1 69 -0.050736 -0.296662 1 Xe d -1
31 -0.197073 -0.068615 1 Xe d 2 27 -0.068615 0.197073 1 Xe d -2
34 -0.002128 0.177111 1 Xe d 0
69 -0.144367 0.467716 1 Xe d -1 36 0.289234 0.267854 1 Xe d 2
32 0.267854 -0.289234 1 Xe d -2 70 0.227346 -0.306927 1 Xe d 0
34 0.373083 0.012055 1 Xe d 0 33 0.265807 0.196906 1 Xe d -1
35 0.196868 -0.265807 1 Xe d 1 71 -0.178483 0.123487 1 Xe d 1
64 -0.048251 0.156324 1 Xe d -1
Vector 64 Occ=0.000000D+00 E= 2.796829D-01
MO Center= 1.1D-16, -1.9D-15, -1.3D-15, r^2= 1.1D-01
Vector 64 Occ=0.000000D+00 E= 2.796789D-01
MO Center= -2.0D-15, -2.3D-16, 4.6D-16, r^2= 5.8D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
34 0.174242 0.609592 1 Xe d 0 69 -0.541395 0.236210 1 Xe d -1
71 -0.065586 -0.514450 1 Xe d 1 29 0.058236 0.203742 1 Xe d 0
64 -0.180948 0.078948 1 Xe d -1 66 -0.021921 -0.171943 1 Xe d 1
32 0.026945 -0.170624 1 Xe d -2 36 0.170624 0.026945 1 Xe d 2
36 0.084196 0.502466 1 Xe d 2 32 0.502466 -0.084196 1 Xe d -2
71 0.127783 0.480597 1 Xe d 1 70 -0.238117 0.210797 1 Xe d 0
34 -0.098940 -0.264847 1 Xe d 0 35 -0.206292 0.182555 1 Xe d 1
33 -0.182555 -0.206138 1 Xe d -1 31 0.028140 0.167938 1 Xe d 2
27 0.167938 -0.028140 1 Xe d -2 66 0.042708 0.160629 1 Xe d 1
Vector 65 Occ=0.000000D+00 E= 2.796829D-01
MO Center= 1.5D-16, 1.4D-16, 1.3D-15, r^2= 5.4D-01
Vector 65 Occ=0.000000D+00 E= 2.796789D-01
MO Center= -8.7D-16, 2.6D-18, 3.9D-16, r^2= 1.8D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
70 -0.609096 0.201912 1 Xe d 0 33 -0.174861 -0.540133 1 Xe d -1
35 -0.514852 0.174861 1 Xe d 1 65 -0.203576 0.067484 1 Xe d 0
28 -0.058443 -0.180527 1 Xe d -1 30 -0.172077 0.058443 1 Xe d 1
72 0.663793 0.000000 1 Xe d 2 68 0.000000 0.663793 1 Xe d -2
33 -0.001287 0.332666 1 Xe d -1 35 -0.331128 0.001287 1 Xe d 1
67 0.221858 -0.000000 1 Xe d 2 63 0.000000 0.221858 1 Xe d -2
Vector 66 Occ=0.000000D+00 E= 2.796829D-01
MO Center= 1.4D-15, -2.7D-17, -1.9D-16, r^2= 2.1D-01
Vector 66 Occ=0.000000D+00 E= 2.796789D-01
MO Center= -7.5D-17, 6.1D-16, -1.9D-15, r^2= 4.9D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
72 0.663317 -0.000000 1 Xe d 2 68 0.000000 0.663317 1 Xe d -2
35 -0.351764 0.006666 1 Xe d 1 33 -0.006666 0.311553 1 Xe d -1
67 0.221698 -0.000000 1 Xe d 2 63 0.000000 0.221698 1 Xe d -2
34 0.345420 -0.319438 1 Xe d 0 69 0.352341 0.272952 1 Xe d -1
70 0.214077 0.384411 1 Xe d 0 71 -0.325333 0.200942 1 Xe d 1
35 0.186706 0.332909 1 Xe d 1 33 -0.332909 0.184085 1 Xe d -1
36 -0.052381 -0.151399 1 Xe d 2 32 -0.151399 0.052381 1 Xe d -2
29 0.115449 -0.106765 1 Xe d 0
Vector 67 Occ=0.000000D+00 E= 2.852263D-01
MO Center= 1.5D-16, -1.0D-16, 7.8D-16, r^2= 3.6D-02
Vector 67 Occ=0.000000D+00 E= 2.852211D-01
MO Center= 6.1D-16, -4.4D-15, 1.3D-16, r^2= 8.9D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
33 0.063204 -0.720890 1 Xe d -1 70 0.611136 0.052111 1 Xe d 0
68 -0.033118 0.366072 1 Xe d -2 28 0.021606 -0.246432 1 Xe d -1
65 0.208913 0.017814 1 Xe d 0 69 -0.040415 0.174498 1 Xe d -1
36 0.524444 -0.314844 1 Xe d 2 34 0.451482 -0.223938 1 Xe d 0
69 -0.234126 -0.439571 1 Xe d -1 32 0.210009 0.345537 1 Xe d -2
31 0.179278 -0.107627 1 Xe d 2 29 0.154336 -0.076552 1 Xe d 0
64 -0.080034 -0.150264 1 Xe d -1 70 0.026519 -0.153836 1 Xe d 0
Vector 68 Occ=0.000000D+00 E= 2.852263D-01
MO Center= 8.3D-16, 3.9D-15, -4.1D-15, r^2= 6.7D-01
Vector 68 Occ=0.000000D+00 E= 2.852211D-01
MO Center= -5.6D-16, 1.1D-19, 2.5D-16, r^2= 1.2D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
34 0.526836 -0.433310 1 Xe d 0 69 -0.363751 -0.538007 1 Xe d -1
36 0.231541 0.079794 1 Xe d 2 29 0.180095 -0.148124 1 Xe d 0
64 -0.124346 -0.183914 1 Xe d -1 32 -0.193374 -0.002297 1 Xe d -2
33 -0.163055 -0.083090 1 Xe d -1 68 0.160848 0.033465 1 Xe d -2
35 -0.016370 -0.158640 1 Xe d 1 71 0.070331 -0.136592 1 Xe d 1
72 -0.812904 0.000000 1 Xe d 2 68 0.000181 0.546104 1 Xe d -2
67 -0.277886 -0.000000 1 Xe d 2 33 -0.000088 0.267468 1 Xe d -1
35 -0.266133 -0.000274 1 Xe d 1 63 0.000062 0.186682 1 Xe d -2
Vector 69 Occ=0.000000D+00 E= 2.852263D-01
MO Center= 8.6D-16, 5.3D-19, -1.3D-16, r^2= 1.2D-01
Vector 69 Occ=0.000000D+00 E= 2.852211D-01
MO Center= -2.0D-15, -1.1D-15, 1.4D-16, r^2= 5.0D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
72 -0.812923 0.000000 1 Xe d 2 68 -0.000104 0.542807 1 Xe d -2
67 -0.277893 -0.000000 1 Xe d 2 35 -0.270984 0.000031 1 Xe d 1
33 0.000176 0.269247 1 Xe d -1 63 -0.000035 0.185555 1 Xe d -2
34 0.324879 -0.492805 1 Xe d 0 32 -0.330772 -0.303458 1 Xe d -2
36 -0.201120 0.387107 1 Xe d 2 69 -0.228186 -0.289908 1 Xe d -1
71 0.085231 -0.340856 1 Xe d 1 70 -0.034968 0.214202 1 Xe d 0
33 0.211141 0.028262 1 Xe d -1 29 0.111058 -0.168462 1 Xe d 0
27 -0.113072 -0.103735 1 Xe d -2
Vector 70 Occ=0.000000D+00 E= 2.852263D-01
MO Center= 3.2D-17, 5.2D-17, -4.7D-16, r^2= 2.7D-01
Vector 70 Occ=0.000000D+00 E= 2.852211D-01
MO Center= -2.8D-15, -5.2D-15, -6.5D-16, r^2= 7.5D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
71 -0.507883 0.483934 1 Xe d 1 69 -0.285893 -0.285669 1 Xe d -1
36 0.134267 -0.295490 1 Xe d 2 35 0.314833 0.035040 1 Xe d 1
32 -0.089424 -0.262508 1 Xe d -2 34 -0.192443 0.171509 1 Xe d 0
66 -0.173617 0.165430 1 Xe d 1 68 -0.015930 0.229943 1 Xe d -2
70 -0.147147 -0.033100 1 Xe d 0
70 -0.106970 -0.596998 1 Xe d 0 33 -0.473882 0.023708 1 Xe d -1
32 -0.419513 0.015146 1 Xe d -2 71 0.232808 0.236115 1 Xe d 1
69 -0.262940 0.116739 1 Xe d -1 35 0.099810 0.215472 1 Xe d 1
36 -0.159628 0.169985 1 Xe d 2 65 -0.036567 -0.204080 1 Xe d 0
28 -0.161994 0.008104 1 Xe d -1
Vector 71 Occ=0.000000D+00 E= 2.852263D-01
MO Center= 5.3D-15, 5.5D-16, 7.7D-17, r^2= 7.3D-01
Vector 71 Occ=0.000000D+00 E= 2.852211D-01
MO Center= 5.8D-15, -5.8D-16, 9.1D-16, r^2= 7.7D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
35 0.634126 -0.158494 1 Xe d 1 70 -0.470898 0.112494 1 Xe d 0
68 0.093546 0.362280 1 Xe d -2 36 0.116288 0.240972 1 Xe d 2
71 0.068585 -0.257291 1 Xe d 1 32 -0.078960 0.247367 1 Xe d -2
30 0.216772 -0.054180 1 Xe d 1 69 0.066733 0.193574 1 Xe d -1
34 -0.108244 -0.165029 1 Xe d 0 65 -0.160974 0.038455 1 Xe d 0
35 0.669261 -0.068807 1 Xe d 1 68 0.001142 0.574058 1 Xe d -2
33 0.066522 -0.490475 1 Xe d -1 30 0.228782 -0.023521 1 Xe d 1
63 0.000391 0.196238 1 Xe d -2 70 -0.154833 0.117198 1 Xe d 0
28 0.022740 -0.167666 1 Xe d -1
Vector 72 Occ=0.000000D+00 E= 2.852263D-01
MO Center= 8.2D-15, 3.6D-15, 2.5D-16, r^2= 8.8D-01
Vector 72 Occ=0.000000D+00 E= 2.852211D-01
MO Center= -2.7D-15, -1.5D-16, 1.3D-15, r^2= 2.8D-01
Bfn. Coefficient Function Bfn. Coefficient Function
---- ------------------- ------------ ---- ------------------- ------------
32 0.395623 -0.564801 1 Xe d -2 36 -0.582425 -0.285904 1 Xe d 2
71 0.055552 -0.255770 1 Xe d 1 34 0.065694 -0.252968 1 Xe d 0
27 0.135241 -0.193074 1 Xe d -2 31 -0.199098 -0.097734 1 Xe d 2
35 0.143434 -0.116546 1 Xe d 1
71 0.105014 -0.630860 1 Xe d 1 70 0.230014 -0.361812 1 Xe d 0
69 0.402454 0.141380 1 Xe d -1 32 0.342438 0.042087 1 Xe d -2
35 -0.089685 0.237351 1 Xe d 1 33 -0.180433 -0.175912 1 Xe d -1
66 0.035898 -0.215655 1 Xe d 1 34 -0.031493 -0.197805 1 Xe d 0
36 -0.081110 0.174219 1 Xe d 2
alpha - beta orbital overlaps
@ -674,7 +679,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
Parallel integral file used 4 records with 0 large values
Task times cpu: 2.5s wall: 2.6s
Task times cpu: 2.4s wall: 2.5s
NWChem Input Module
@ -691,10 +696,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1129 1129 5505 4232 866 0 0 331
number of processes/call 1.39e+00 1.40e+00 1.09e+00 0.00e+00 0.00e+00
bytes total: 2.02e+07 1.37e+07 9.35e+06 0.00e+00 0.00e+00 2.65e+03
bytes remote: 6.59e+06 3.52e+06 2.02e+05 0.00e+00 0.00e+00 0.00e+00
calls: 697 697 4264 3792 456 0 0 334
number of processes/call 1.47e+00 1.41e+00 1.17e+00 0.00e+00 0.00e+00
bytes total: 1.15e+07 1.06e+07 5.10e+06 0.00e+00 0.00e+00 2.67e+03
bytes remote: 3.55e+06 3.46e+06 2.02e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 992736 bytes
MA_summarize_allocated_blocks: starting scan ...
@ -707,7 +712,7 @@ MA usage statistics:
current number of blocks 0 0
maximum number of blocks 20 51
current total bytes 0 0
maximum total bytes 4372904 22512696
maximum total bytes 4372936 22512664
maximum total K-bytes 4373 22513
maximum total M-bytes 5 23
@ -746,4 +751,4 @@ MA usage statistics:
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 2.6s wall: 2.6s
Total times cpu: 2.5s wall: 2.5s