Please try the following input
start Gd-DOTA-1WAT
memory 2000 mb
scratch_dir /tmp/tmp_nwchem
title "Gd-DOTA 'one water' lanl2dz - Gd MWB 53 "
charge 0
geometry units angstroms print xyz autosym
N -2.06016503 0.47199520 1.13075948
C -2.53653619 -0.82671569 1.72745356
C -1.37948836 -1.70652258 2.20700787
N -0.44288518 -2.10763149 1.10052874
C 0.86184266 -2.58421054 1.68411392
C 1.74187419 -1.42825232 2.16842760
N 2.13985976 -0.48062609 1.06985023
C 2.63158794 0.81380556 1.66232659
C 1.48826638 1.68979734 2.18173698
N 0.51827185 2.09998646 1.10788034
C -0.76829030 2.57113898 1.73401013
C -1.63552060 1.41010971 2.22799849
C -3.14515471 1.07970558 0.29372962
C -2.64243404 1.97820234 -0.85104242
O -1.40577938 1.78940165 -1.24347266
O -3.46244072 2.79358381 -1.38484009
C -1.05115393 -3.18141624 0.24955295
C -1.94520563 -2.66897314 -0.89433342
O -2.77063004 -3.47588183 -1.42834346
O -1.73765759 -1.43379111 -1.29140960
C 3.19981001 -1.08544504 0.19965754
C 2.65795645 -1.96893961 -0.93917273
O 3.44596380 -2.80514215 -1.48808792
O 1.42055228 -1.74408369 -1.31175049
C 1.09781594 3.17885605 0.24359620
C 1.94248252 2.66706040 -0.93745770
O 2.74084831 3.47817045 -1.50808014
O 1.72757362 1.43036446 -1.31903511
H -3.69826881 0.27068157 -0.19581476
H -3.85892168 1.64596346 0.90819275
H -1.62069570 -3.90008276 0.85513042
H -0.24298121 -3.73151249 -0.24458853
H 3.92549632 -1.66190288 0.79005562
H 3.74465507 -0.27523987 -0.29729373
H 0.27362386 3.73669083 -0.21329078
H 1.69551080 3.88919226 0.83143532
H -3.11595558 -1.35462570 0.96836729
H -3.20978755 -0.63376410 2.57706123
H -1.79341763 -2.60365740 2.69307928
H -0.79986599 -1.17464994 2.96539948
H 0.67746885 -3.26404261 2.53034952
H 1.38644703 -3.15716209 0.91813562
H 2.64102769 -1.84514211 2.64844776
H 1.21089172 -0.85610629 2.93320016
H 3.32885118 0.61585727 2.49121097
H 3.18828262 1.34793436 0.89060463
H 0.93150086 1.15198871 2.95318334
H 1.91711641 2.58302270 2.66216288
H -1.31315376 3.15345203 0.98982623
H -0.55879470 3.24004928 2.58315981
H -1.08364633 0.83046978 2.97218757
H -2.52258611 1.82051808 2.73524248
Gd 0.01945991 0.00548459 -0.48501874
H -0.69790624 0.90074484 -3.23989474
O -0.35710650 -0.00479794 -3.07613145
H -1.12118268 -0.62870948 -3.03273133
end
BASIS "ao basis" spherical PRINT
Gd S
7.9250430 -0.1522640
6.2717590 0.4939230
2.5909130 -1.2945530
Gd S
0.6425090 1.0
Gd S
0.3128260 1.0
Gd S
0.0584800 1.0
Gd S
0.0269240 1.0
Gd P
5.2050550 0.1141430
3.1110210 -0.4426100
0.7437650 1.1665320
Gd P
0.3127020 1.0
Gd P
0.0943750 1.0
Gd P
0.0336140 1.0
Gd D
2.5342090 -0.0394870
0.8067320 0.3908310
0.3203550 0.7016280
Gd D
0.1242070 1.0
Gd D
0.0480910 1.0
#BASIS SET: (4s) -> [2s]
H S
19.2384000 0.0328280
2.8987000 0.2312040
0.6535000 0.8172260
H S
0.1776000 1.0000000
#BASIS SET: (10s,5p) -> [3s,2p]
C S
4233.0000000 0.0012200
634.9000000 0.0093420
146.1000000 0.0454520
42.5000000 0.1546570
14.1900000 0.3588660
5.1480000 0.4386320
1.9670000 0.1459180
C S
5.1480000 -0.1683670
0.4962000 1.0600910
C S
0.1533000 1.0000000
C P
18.1600000 0.0185390
3.9860000 0.1154360
1.1430000 0.3861880
0.3594000 0.6401140
C P
0.1146000 1.0000000
#BASIS SET: (10s,5p) -> [3s,2p]
N S
5909.0000000 0.0011900
887.5000000 0.0090990
204.7000000 0.0441450
59.8400000 0.1504640
20.0000000 0.3567410
7.1930000 0.4465330
2.6860000 0.1456030
N S
7.1930000 -0.1604050
0.7000000 1.0582150
N S
0.2133000 1.0000000
N P
26.7900000 0.0182540
5.9560000 0.1164610
1.7070000 0.3901780
0.5314000 0.6371020
N P
0.1654000 1.0000000
#BASIS SET: (10s,5p) -> [3s,2p]
O S
7817.0000000 0.0011760
1176.0000000 0.0089680
273.2000000 0.0428680
81.1700000 0.1439300
27.1800000 0.3556300
9.5320000 0.4612480
3.4140000 0.1402060
O S
9.5320000 -0.1541530
0.9398000 1.0569140
O S
0.2846000 1.0000000
O P
35.1800000 0.0195800
7.9040000 0.1242000
2.3050000 0.3947140
0.7171000 0.6273760
O P
0.2137000 1.0000000
bqGd S
7.9250430 -0.1522640
6.2717590 0.4939230
2.5909130 -1.2945530
bqGd S
0.6425090 1.0
bqGd S
0.3128260 1.0
bqGd S
0.0584800 1.0
bqGd S
0.0269240 1.0
bqGd P
5.2050550 0.1141430
3.1110210 -0.4426100
0.7437650 1.1665320
bqGd P
0.3127020 1.0
bqGd P
0.0943750 1.0
bqGd P
0.0336140 1.0
bqGd D
2.5342090 -0.0394870
0.8067320 0.3908310
0.3203550 0.7016280
bqGd D
0.1242070 1.0
bqGd D
0.0480910 1.0
#BASIS SET: (4s) -> [2s]
bqH S
19.2384000 0.0328280
2.8987000 0.2312040
0.6535000 0.8172260
bqH S
0.1776000 1.0000000
#BASIS SET: (10s,5p) -> [3s,2p]
bqC S
4233.0000000 0.0012200
634.9000000 0.0093420
146.1000000 0.0454520
42.5000000 0.1546570
14.1900000 0.3588660
5.1480000 0.4386320
1.9670000 0.1459180
bqC S
5.1480000 -0.1683670
0.4962000 1.0600910
bqC S
0.1533000 1.0000000
bqC P
18.1600000 0.0185390
3.9860000 0.1154360
1.1430000 0.3861880
0.3594000 0.6401140
bqC P
0.1146000 1.0000000
#BASIS SET: (10s,5p) -> [3s,2p]
bqN S
5909.0000000 0.0011900
887.5000000 0.0090990
204.7000000 0.0441450
59.8400000 0.1504640
20.0000000 0.3567410
7.1930000 0.4465330
2.6860000 0.1456030
bqN S
7.1930000 -0.1604050
0.7000000 1.0582150
bqN S
0.2133000 1.0000000
bqN P
26.7900000 0.0182540
5.9560000 0.1164610
1.7070000 0.3901780
0.5314000 0.6371020
bqN P
0.1654000 1.0000000
#BASIS SET: (10s,5p) -> [3s,2p]
bqO S
7817.0000000 0.0011760
1176.0000000 0.0089680
273.2000000 0.0428680
81.1700000 0.1439300
27.1800000 0.3556300
9.5320000 0.4612480
3.4140000 0.1402060
bqO S
9.5320000 -0.1541530
0.9398000 1.0569140
bqO S
0.2846000 1.0000000
bqO P
35.1800000 0.0195800
7.9040000 0.1242000
2.3050000 0.3947140
0.7171000 0.6273760
bqO P
0.2137000 1.0000000
end
ecp
Gd nelec 53
Gd ul
2 1.000000000 0.000000000
Gd S
2 5.0260000 139.60161900
2 2.5130000 -6.87969400
Gd P
2 4.3022000 79.87382400
2 2.1511000 0.93841900
Gd D
2 3.0011000 32.70972900
2 1.5055000 1.24195200
Gd F
2 6.2049000 -74.24879000
end
#cosmo
#solvent water
#parameters cosmo.par
#end
dft
vectors input hcore output Gd-DOTA-1WAT.movecs
mult 2
direct
xc b3lyp
disp vdw 3
maxiter 600
convergence energy 1d-7
convergence damp 33 lshift .3
grid fine
end
bsse
mon Gd 53
charge 3 mult 1
input_wghost "dft\; vectors input hcore\; end"
input "dft\; vectors input hcore\; end"
mon water 54 55 56
charge 0 mult 1
input_wghost "dft\; vectors input hcore\; end"
input "dft\; vectors input hcore\; end"
mon DOTA 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52
charge -4. mult 1
input_wghost "dft\; vectors input hcore\; end"
input "dft\; vectors input hcore\; end"
end
task dft
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