271
287
iter energy gnorm gmax time
272
288
----- ------------------- --------- --------- --------
273
1 -74.8588540099 7.27D-01 6.03D-01 0.1
274
2 -74.9124589392 1.40D-01 1.01D-01 0.1
275
3 -74.9139808890 3.43D-02 2.42D-02 0.1
289
1 -74.8588540099 7.27D-01 6.03D-01 0.0
290
2 -74.9124589392 1.40D-01 1.01D-01 0.0
291
3 -74.9139808890 3.43D-02 2.42D-02 0.0
276
292
4 -74.9140706256 3.75D-04 2.77D-04 0.1
277
5 -74.9140706450 2.38D-08 1.82D-08 0.1
293
5 -74.9140706450 5.34D-06 4.16D-06 0.1
280
296
Final RHF results
281
297
------------------
283
Total SCF energy = -74.914070644958
284
One-electron energy = -119.966144626226
285
Two-electron energy = 37.237336516697
299
Total SCF energy = -74.914070644956
300
One-electron energy = -119.966141479475
301
Two-electron energy = 37.237333369948
286
302
Nuclear repulsion energy = 7.814737464571
288
Time for solution = 0.1s
304
Time for solution = 0.0s
291
307
Final eigenvalues
292
308
-----------------
303
319
ROHF Final Molecular Orbital Analysis
304
320
-------------------------------------
306
Vector 2 Occ=2.000000D+00 E=-1.186009D+00
307
MO Center= -4.9D-17, 6.1D-18, -5.7D-02, r^2= 5.6D-01
322
Vector 2 Occ=2.000000D+00 E=-1.186010D+00
323
MO Center= -3.7D-16, 1.5D-18, -5.7D-02, r^2= 5.6D-01
308
324
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
309
325
----- ------------ --------------- ----- ------------ ---------------
310
326
2 0.892954 1 O s 1 -0.240442 1 O s
312
328
Vector 3 Occ=2.000000D+00 E=-5.539732D-01
313
MO Center= -1.5D-15, -1.7D-31, -2.1D-01, r^2= 1.0D+00
314
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
315
----- ------------ --------------- ----- ------------ ---------------
316
3 0.584127 1 O px 6 -0.451450 2 H s
319
Vector 4 Occ=2.000000D+00 E=-3.948617D-01
320
MO Center= 3.0D-15, 3.1D-16, 4.3D-02, r^2= 7.4D-01
321
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
322
----- ------------ --------------- ----- ------------ ---------------
323
5 0.791068 1 O pz 2 0.436428 1 O s
324
7 -0.320232 3 H s 6 -0.320232 2 H s
326
Vector 5 Occ=2.000000D+00 E=-3.725535D-01
327
MO Center= 9.1D-31, -3.5D-16, 6.2D-02, r^2= 4.2D-01
329
MO Center= -1.7D-15, 2.3D-32, -2.1D-01, r^2= 1.0D+00
330
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
331
----- ------------ --------------- ----- ------------ ---------------
332
3 0.584126 1 O px 6 -0.451451 2 H s
335
Vector 4 Occ=2.000000D+00 E=-3.948621D-01
336
MO Center= 2.4D-15, 7.7D-17, 4.3D-02, r^2= 7.4D-01
337
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
338
----- ------------ --------------- ----- ------------ ---------------
339
5 0.791068 1 O pz 2 0.436427 1 O s
340
6 -0.320232 2 H s 7 -0.320232 3 H s
342
Vector 5 Occ=2.000000D+00 E=-3.725538D-01
343
MO Center= -4.8D-32, -8.8D-17, 6.2D-02, r^2= 4.2D-01
328
344
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
329
345
----- ------------ --------------- ----- ------------ ---------------
330
346
4 1.000000 1 O py
332
Vector 6 Occ=0.000000D+00 E= 4.209277D-01
333
MO Center= -2.6D-15, 3.5D-17, -4.0D-01, r^2= 1.3D+00
348
Vector 6 Occ=0.000000D+00 E= 4.209275D-01
349
MO Center= -2.6D-15, 8.9D-18, -4.0D-01, r^2= 1.3D+00
334
350
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
335
351
----- ------------ --------------- ----- ------------ ---------------
336
352
6 0.713199 2 H s 7 0.713199 3 H s
337
2 -0.669383 1 O s 5 0.661754 1 O pz
339
Vector 7 Occ=0.000000D+00 E= 6.126016D-01
340
MO Center= 1.5D-15, 5.2D-32, -2.4D-01, r^2= 1.2D+00
353
2 -0.669383 1 O s 5 0.661753 1 O pz
355
Vector 7 Occ=0.000000D+00 E= 6.126017D-01
356
MO Center= 2.1D-15, -7.7D-33, -2.4D-01, r^2= 1.2D+00
341
357
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
342
358
----- ------------ --------------- ----- ------------ ---------------
343
3 0.945893 1 O px 7 -0.711468 3 H s
359
3 0.945894 1 O px 6 0.711467 2 H s
931
920
XC Gaussian exp screening on grid/accXCfunc: 20
932
921
Schwarz screening/accCoul: 1.00D-08
935
924
Superposition of Atomic Density Guess
936
925
-------------------------------------
938
927
Sum of atomic energies: -74.71095592
929
Renormalizing density from 10.00 to 9
940
931
Non-variational initial energy
941
932
------------------------------
943
Total energy = -74.317721
944
1-e energy = -119.270021
945
2-e energy = 37.137562
949
Time after variat. SCF: 0.3
950
Time prior to 1st pass: 0.3
952
#quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0%
955
Integral file = ./prop_h2o.aoints.0
934
Total energy = -69.446856
935
1-e energy = -107.343019
936
2-e energy = 30.081425
941
Symmetry analysis of molecular orbitals - initial alpha
942
-------------------------------------------------------
944
Numbering of irreducible representations:
950
1 a1 2 a1 3 b1 4 a1 5 b2
954
Symmetry analysis of molecular orbitals - initial beta
955
------------------------------------------------------
957
Numbering of irreducible representations:
963
1 a1 2 a1 3 b1 4 a1 5 b2
966
Time after variat. SCF: 0.1
967
Time prior to 1st pass: 0.1
969
#quartets = 7.900D+01 #integrals = 1.640D+02 #direct = 0.0% #cached =100.0%
972
Integral file = /home/d3y133/nwchem-releases/nwchem-6.1/QA/scratchdir/prop_h2o.aoints.0
956
973
Record size in doubles = 65536 No. of integs per rec = 43688
957
Max. records in memory = 2 Max. records in file = 5714
974
Max. records in memory = 2 Max. records in file = 248
958
975
No. of bits per label = 8 No. of bits per value = 64
961
978
File balance: exchanges= 0 moved= 0 time= 0.0
964
Grid_pts file = ./prop_h2o.gridpts.0
981
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.1/QA/scratchdir/prop_h2o.gridpts.0
965
982
Record size in doubles = 12289 No. of grid_pts per rec = 3070
966
Max. records in memory = 12 Max. recs in file = 30479
983
Max. records in memory = 8 Max. recs in file = 1327
969
986
Memory utilization after 1st SCF pass:
970
Heap Space remaining (MW): 12.83 12827846
971
Stack Space remaining (MW): 13.11 13107047
987
Heap Space remaining (MW): 16.15 16153782
988
Stack Space remaining (MW): 16.38 16383817
973
990
convergence iter energy DeltaE RMS-Dens Diis-err time
974
991
---------------- ----- ----------------- --------- --------- --------- ------
975
d= 0,ls=0.0,diis 1 -75.2240287858 -8.30D+01 1.85D-01 3.20D-01 0.4
976
d= 0,ls=0.0,diis 2 -75.2118932300 1.21D-02 9.83D-02 3.95D-01 0.4
977
d= 0,ls=0.0,diis 3 -75.2870526762 -7.52D-02 2.26D-03 2.67D-04 0.4
978
d= 0,ls=0.0,diis 4 -75.2871025257 -4.98D-05 7.96D-05 3.61D-07 0.5
979
d= 0,ls=0.0,diis 5 -75.2871025931 -6.74D-08 7.71D-06 2.85D-09 0.5
982
Total DFT energy = -75.287102593071
983
One electron energy = -119.927030573768
984
Coulomb energy = 46.169323973563
985
Exchange-Corr. energy = -9.344133457438
992
d= 0,ls=0.0,diis 1 -74.8823299960 -8.27D+01 8.29D-02 8.99D-02 0.2
994
d= 0,ls=0.0,diis 2 -74.9081085129 -2.58D-02 4.00D-02 8.41D-02 0.2
996
d= 0,ls=0.0,diis 3 -74.9654477973 -5.73D-02 5.26D-04 3.25D-06 0.2
998
d= 0,ls=0.0,diis 4 -74.9655375548 -8.98D-05 1.07D-03 5.47D-06 0.3
1000
d= 0,ls=0.0,diis 5 -74.9655524523 -1.49D-05 1.54D-04 1.18D-07 0.3
1002
d= 0,ls=0.0,diis 6 -74.9655527051 -2.53D-07 9.23D-06 4.70D-10 0.3
1004
d= 0,ls=0.0,diis 7 -74.9655527062 -1.13D-09 6.55D-07 2.93D-12 0.3
1008
Total DFT energy = -74.965552706231
1009
One electron energy = -114.470562529997
1010
Coulomb energy = 40.493654725663
1011
Exchange-Corr. energy = -8.803382366469
986
1012
Nuclear repulsion energy = 7.814737464571
988
Numeric. integr. density = 10.000000133849
1014
Numeric. integr. density = 9.000000114625
990
1016
Total iterative time = 0.2s
994
DFT Final Molecular Orbital Analysis
995
------------------------------------
997
Vector 1 Occ=2.000000D+00 E=-1.883699D+01
998
MO Center= -1.4D-12, 1.5D-12, 6.2D-02, r^2= 1.5D-02
999
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1000
----- ------------ --------------- ----- ------------ ---------------
1003
Vector 2 Occ=2.000000D+00 E=-8.609986D-01
1004
MO Center= 2.1D-11, -8.1D-11, -1.1D-01, r^2= 5.6D-01
1005
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1006
----- ------------ --------------- ----- ------------ ---------------
1007
2 -0.868572 1 O s 1 0.237248 1 O s
1008
6 -0.157581 2 H s 7 -0.157581 3 H s
1010
Vector 3 Occ=2.000000D+00 E=-4.025992D-01
1011
MO Center= -2.9D-10, -1.3D-21, -2.1D-01, r^2= 1.0D+00
1012
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1013
----- ------------ --------------- ----- ------------ ---------------
1014
3 -0.587843 1 O px 6 0.448648 2 H s
1017
Vector 4 Occ=2.000000D+00 E=-1.989068D-01
1018
MO Center= 1.7D-10, -1.3D-10, 8.0D-02, r^2= 7.4D-01
1019
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1020
----- ------------ --------------- ----- ------------ ---------------
1021
5 0.766244 1 O pz 2 0.515069 1 O s
1022
7 -0.328420 3 H s 6 -0.328420 2 H s
1024
Vector 5 Occ=2.000000D+00 E=-1.304627D-01
1025
MO Center= -1.1D-20, 2.0D-10, 6.2D-02, r^2= 4.2D-01
1026
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1027
----- ------------ --------------- ----- ------------ ---------------
1030
Vector 6 Occ=0.000000D+00 E= 1.944120D-01
1031
MO Center= -1.6D-10, 9.3D-12, -3.8D-01, r^2= 1.3D+00
1032
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1033
----- ------------ --------------- ----- ------------ ---------------
1034
6 -0.706667 2 H s 7 -0.706667 3 H s
1035
5 -0.680902 1 O pz 2 0.645012 1 O s
1037
Vector 7 Occ=0.000000D+00 E= 3.489943D-01
1038
MO Center= 2.7D-10, -2.7D-22, -2.5D-01, r^2= 1.2D+00
1039
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1040
----- ------------ --------------- ----- ------------ ---------------
1041
3 -0.943588 1 O px 7 0.713238 3 H s
1020
Occupations of the irreducible representations
1021
----------------------------------------------
1024
-------- -------- --------
1031
DFT Final Alpha Molecular Orbital Analysis
1032
------------------------------------------
1034
Vector 1 Occ=1.000000D+00 E=-1.955663D+01 Symmetry=a1
1035
MO Center= -8.9D-20, -1.4D-17, 6.2D-02, r^2= 1.5D-02
1036
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1037
----- ------------ --------------- ----- ------------ ---------------
1040
Vector 2 Occ=1.000000D+00 E=-1.448923D+00 Symmetry=a1
1041
MO Center= 2.8D-17, -1.2D-16, -8.1D-02, r^2= 4.9D-01
1042
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1043
----- ------------ --------------- ----- ------------ ---------------
1044
2 0.932820 1 O s 1 -0.248531 1 O s
1047
Vector 3 Occ=1.000000D+00 E=-9.183217D-01 Symmetry=b1
1048
MO Center= -2.8D-17, -2.1D-49, -1.1D-01, r^2= 8.3D-01
1049
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1050
----- ------------ --------------- ----- ------------ ---------------
1051
3 0.722108 1 O px 6 -0.337155 2 H s
1054
Vector 4 Occ=1.000000D+00 E=-7.931215D-01 Symmetry=b2
1055
MO Center= 7.4D-45, 7.5D-16, 6.2D-02, r^2= 4.2D-01
1056
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1057
----- ------------ --------------- ----- ------------ ---------------
1060
Vector 5 Occ=1.000000D+00 E=-7.500691D-01 Symmetry=a1
1061
MO Center= -2.1D-17, -6.1D-16, 1.3D-01, r^2= 5.7D-01
1062
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1063
----- ------------ --------------- ----- ------------ ---------------
1064
5 0.871347 1 O pz 2 0.377009 1 O s
1065
6 -0.211986 2 H s 7 -0.211986 3 H s
1067
Vector 6 Occ=0.000000D+00 E=-2.678304D-01 Symmetry=a1
1068
MO Center= -6.1D-16, -1.2D-17, -4.6D-01, r^2= 1.5D+00
1069
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1070
----- ------------ --------------- ----- ------------ ---------------
1071
6 0.760579 2 H s 7 0.760579 3 H s
1072
2 -0.650746 1 O s 5 0.535360 1 O pz
1074
Vector 7 Occ=0.000000D+00 E=-1.433354D-01 Symmetry=b1
1075
MO Center= 7.8D-16, 8.8D-47, -3.4D-01, r^2= 1.4D+00
1076
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1077
----- ------------ --------------- ----- ------------ ---------------
1078
3 0.845268 1 O px 6 0.772218 2 H s
1082
DFT Final Beta Molecular Orbital Analysis
1083
-----------------------------------------
1085
Vector 1 Occ=1.000000D+00 E=-1.953859D+01 Symmetry=a1
1086
MO Center= 3.1D-19, -4.3D-17, 6.2D-02, r^2= 1.5D-02
1087
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1088
----- ------------ --------------- ----- ------------ ---------------
1091
Vector 2 Occ=1.000000D+00 E=-1.368361D+00 Symmetry=a1
1092
MO Center= -9.7D-17, -2.8D-16, -1.0D-01, r^2= 5.2D-01
1093
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1094
----- ------------ --------------- ----- ------------ ---------------
1095
2 0.900723 1 O s 1 -0.241961 1 O s
1098
Vector 3 Occ=1.000000D+00 E=-8.973770D-01 Symmetry=b1
1099
MO Center= 1.9D-16, -7.3D-40, -1.4D-01, r^2= 8.8D-01
1100
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1101
----- ------------ --------------- ----- ------------ ---------------
1102
3 0.687899 1 O px 6 -0.367618 2 H s
1105
Vector 4 Occ=1.000000D+00 E=-7.161874D-01 Symmetry=a1
1106
MO Center= 0.0D+00, 3.7D-33, 1.4D-01, r^2= 5.9D-01
1107
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1108
----- ------------ --------------- ----- ------------ ---------------
1109
5 0.852604 1 O pz 2 0.417645 1 O s
1110
6 -0.229902 2 H s 7 -0.229902 3 H s
1112
Vector 5 Occ=0.000000D+00 E=-5.059945D-01 Symmetry=b2
1113
MO Center= 4.1D-38, 4.1D-16, 6.2D-02, r^2= 4.2D-01
1114
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1115
----- ------------ --------------- ----- ------------ ---------------
1118
Vector 6 Occ=0.000000D+00 E=-2.574146D-01 Symmetry=a1
1119
MO Center= 0.0D+00, -8.3D-17, -4.5D-01, r^2= 1.4D+00
1120
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1121
----- ------------ --------------- ----- ------------ ---------------
1122
6 0.750897 2 H s 7 0.750897 3 H s
1123
2 -0.670885 1 O s 5 0.563999 1 O pz
1125
Vector 7 Occ=0.000000D+00 E=-1.330221D-01 Symmetry=b1
1126
MO Center= -1.1D-16, -7.3D-40, -3.1D-01, r^2= 1.3D+00
1127
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1128
----- ------------ --------------- ----- ------------ ---------------
1129
3 0.873334 1 O px 6 0.758189 2 H s
1133
-----------------------
1134
Reactivity Parameters
1135
-----------------------
1137
-----------------------------------
1138
Condensed Fukui function [fnn(+)]
1139
-----------------------------------
1141
Atom Condensed Fukui
1142
----------- ----------------
1147
----------------------------------
1148
Condensed Fukui function [fnn(-)]
1149
----------------------------------
1151
Atom Condensed Fukui
1152
----------- ----------------
1157
----------------------------------
1158
Condensed Fukui function [fsn(+)]
1159
----------------------------------
1161
Atom Condensed Fukui
1162
----------- ----------------
1167
----------------------------------
1168
Condensed Fukui function [fss(+)]
1169
----------------------------------
1171
Atom Condensed Fukui
1172
----------- ----------------
1177
----------------------------------
1178
Condensed Fukui function [fns(+)]
1179
----------------------------------
1181
Atom Condensed Fukui
1182
----------- ----------------
1187
----------------------------------
1188
Condensed Fukui function [fss(-)]
1189
----------------------------------
1191
Atom Condensed Fukui
1192
----------- ----------------
1197
----------------------------------
1198
Condensed Fukui function [fns(-)]
1199
----------------------------------
1201
Atom Condensed Fukui
1202
----------- ----------------
1206
------------------------------------
1207
mu_n(+) mu_n(-) mu_n(0)
1208
-0.3869 -0.7331 -0.5600
1209
------------------------------------
1210
mu_s(+) mu_s(-) mu_s(0)
1211
0.2242 -0.1220 0.0511
1212
------------------------------------
1213
Alpha = 4 ; Beta = 4
1214
Contributions in atomic units:
1215
Orbital Energy = 0.7501
1216
Coulomb Integral = 0.4046
1217
XC Integral = -0.8332
1218
XC Diff. Energy = 0.7024
1219
Ionization potential = 1.0240 a.u.
1221
------------------------------------
1222
Alpha = 5 ; Beta = 5
1223
Contributions in atomic units:
1224
Orbital Energy = 0.5060
1225
Coulomb Integral = -0.4401
1226
XC Integral = -0.5974
1227
XC Diff. Energy = -0.7508
1228
Electron Affinity = 0.2192 a.u.
1230
------------------------------------
1231
Electronegativity (I+A)/2 = 16.91 eV
1232
Hardness (I-A) = 21.90 eV
1233
------------------------------------
1234
Alpha = 6 ; Beta = 3
1235
Contributions in atomic units:
1236
Orbital Energy = 0.4484
1237
Coulomb Integrals = 0.1846
1238
XC Integrals = -0.3271
1239
XC Diff. Energy = 0.1020
1240
High Multiplicity = 0.4078 a.u.
1243
alpha - beta orbital overlaps
1244
-----------------------------
1249
overlap 1.000 0.999 0.999 1.000 0.999 0.999 0.999
1251
--------------------------
1252
Expectation value of S2:
1253
--------------------------
1254
<S2> = 0.7535 (Exact = 0.7500)
1104
1316
Center of charge (in au) is the expansion point
1105
1317
X = 0.0000000 Y = 0.0000000 Z = -0.0927695
1107
< R**2 > = 20.186301 a.u. ( 1 a.u. = 0.280023 10**(-16) cm**2 )
1319
< R**2 > = 15.881531 a.u. ( 1 a.u. = 0.280023 10**(-16) cm**2 )
1108
1320
( also called diamagnetic susceptibility )
1110
1322
Second moments in atomic units
1112
1324
Component Electronic+nuclear Point charges Total
1113
1325
--------------------------------------------------------------------------
1114
XX -2.8421022347 0.0000000000 -2.8421022347
1115
YY -4.6204827914 0.0000000000 -4.6204827914
1116
ZZ -4.1690650780 0.0000000000 -4.1690650780
1326
XX -0.4775116204 0.0000000000 -0.4775116204
1327
YY -3.5338049704 0.0000000000 -3.5338049704
1328
ZZ -3.3155633538 0.0000000000 -3.3155633538
1117
1329
XY 0.0000000000 0.0000000000 0.0000000000
1118
XZ -0.0000000004 0.0000000000 -0.0000000004
1330
XZ 0.0000000000 0.0000000000 0.0000000000
1119
1331
YZ 0.0000000000 0.0000000000 0.0000000000
1121
1333
Second moments in buckingham(s)
1123
1335
Component Electronic+nuclear Point charges Total
1124
1336
--------------------------------------------------------------------------
1125
XX -3.8223745585 0.0000000000 -3.8223745585
1126
YY -6.2141381314 0.0000000000 -6.2141381314
1127
ZZ -5.6070214831 0.0000000000 -5.6070214831
1337
XX -0.6422106309 0.0000000000 -0.6422106309
1338
YY -4.7526531765 0.0000000000 -4.7526531765
1339
ZZ -4.4591376257 0.0000000000 -4.4591376257
1128
1340
XY 0.0000000000 0.0000000000 0.0000000000
1129
XZ -0.0000000005 0.0000000000 -0.0000000005
1130
YZ -0.0000000001 0.0000000000 -0.0000000001
1341
XZ 0.0000000000 0.0000000000 0.0000000000
1342
YZ 0.0000000000 0.0000000000 0.0000000000
1132
1344
Quadrupole moments in atomic units
1134
1346
Component Electronic+nuclear Point charges Total
1135
1347
--------------------------------------------------------------------------
1136
XX 1.5526717000 0.0000000000 1.5526717000
1137
YY -1.1148991350 0.0000000000 -1.1148991350
1138
ZZ -0.4377725650 0.0000000000 -0.4377725650
1348
XX 2.9471725417 0.0000000000 2.9471725417
1349
YY -1.6372674833 0.0000000000 -1.6372674833
1350
ZZ -1.3099050584 0.0000000000 -1.3099050584
1139
1351
XY 0.0000000000 0.0000000000 0.0000000000
1140
XZ -0.0000000006 0.0000000000 -0.0000000006
1141
YZ -0.0000000001 0.0000000000 -0.0000000001
1352
XZ 0.0000000000 0.0000000000 0.0000000000
1353
YZ 0.0000000000 0.0000000000 0.0000000000
1143
1355
Quadrupole moments in buckingham(s)
1145
1357
Component Electronic+nuclear Point charges Total
1146
1358
--------------------------------------------------------------------------
1147
XX 2.0882052487 0.0000000000 2.0882052487
1148
YY -1.4994401106 0.0000000000 -1.4994401106
1149
ZZ -0.5887651381 0.0000000000 -0.5887651381
1359
XX 3.9636847702 0.0000000000 3.9636847702
1360
YY -2.2019790482 0.0000000000 -2.2019790482
1361
ZZ -1.7617057220 0.0000000000 -1.7617057220
1150
1362
XY 0.0000000000 0.0000000000 0.0000000000
1151
XZ -0.0000000008 0.0000000000 -0.0000000008
1152
YZ -0.0000000001 0.0000000000 -0.0000000001
1363
XZ 0.0000000000 0.0000000000 0.0000000000
1364
YZ 0.0000000000 0.0000000000 0.0000000000
1154
1366
1 a.u. = 1.344911 Buckinghams = 1.344911 10**(-26) esu*cm**2
1582
1667
solution for large scale molecular simulations"
1583
1668
Comput. Phys. Commun. 181, 1477 (2010)
1584
1669
doi:10.1016/j.cpc.2010.04.018
1586
1671
AUTHORS & CONTRIBUTORS
1587
1672
----------------------
1588
1673
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
1589
1674
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
1590
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
1591
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
1592
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
1593
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
1594
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
1675
J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler,
1676
Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann,
1677
J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
1678
M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
1679
E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
1595
1680
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
1596
1681
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
1597
1682
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,