Thanks for your reply, I tried to run without the ecce_print keyword but still there is a problem. I am not sure what is the actual error in my input. So I am just posting the input file.
Title "CRGD-calculations"
start CRGD
memory 1000 mb
echo
set tolguess 1.0e-7
geometry Gd noautoz
GD 0.00000 8.31870 4.27930
end
geometry Crup noautoz
CR 0.00000 4.88840 4.27930
end
geometry Crdn noautoz
CR 0.00000 4.88840 4.27930
end
geometry ligand noautoz
N 0.15210 3.38970 2.83390
N 2.05080 4.69790 4.17350
C 1.80200 2.04350 1.65420
C 1.44550 3.02460 2.59310
C -0.80620 2.80460 2.12170
H -1.71150 3.03180 2.30050
C 3.81810 3.37020 3.15260
C 2.46490 3.70440 3.32710
C -0.53520 1.86560 1.11860
H -1.24250 1.49430 0.60590
C 0.75830 1.48710 0.88390
H 0.95420 0.85260 0.20540
C 2.96900 5.39830 4.83560
H 2.68810 6.10070 5.40900
C 4.76090 4.11990 3.88040
H 5.68670 3.92760 3.79830
C 3.18930 1.68660 1.51660
H 3.43520 1.00070 0.90720
C 4.15410 2.31190 2.23890
H 5.06140 2.04760 2.13960
C 4.34390 5.12570 4.70870
H 4.97820 5.63890 5.19500
N -0.15210 3.38970 5.72460
N -2.05080 4.69790 4.38510
C -1.80200 2.04350 6.90440
C -1.44550 3.02460 5.96550
C 0.80620 2.80460 6.43690
H 1.71150 3.03180 6.25800
C -3.81810 3.37020 5.40590
C -2.46490 3.70440 5.23150
C 0.53520 1.86560 7.43990
H 1.24250 1.49430 7.95260
C -0.75830 1.48710 7.67460
H -0.95420 0.85260 8.35310
C -2.96900 5.39830 3.72300
H -2.68810 6.10070 3.14950
C -4.76090 4.11990 4.67810
H -5.68670 3.92760 4.76030
C -3.18930 1.68660 7.04200
H -3.43520 1.00070 7.65130
C -4.15410 2.31190 6.31960
H -5.06140 2.04760 6.41890
C -4.34390 5.12570 3.84980
H -4.97820 5.63890 3.36350
end
geometry bridge noautoz
O -0.14070 6.33480 3.02900
C -0.11550 6.16860 1.61070
H -0.18880 5.21520 1.39160
H 0.72680 6.52030 1.25470
H -0.86690 6.65400 1.21190
O 0.14070 6.33480 5.52950
C 0.11550 6.16860 6.94780
H 0.18880 5.21520 7.16690
H -0.72680 6.52030 7.30390
H 0.86690 6.65400 7.34670
end
geometry Nitrate noautoz
N -2.09400 9.83910 2.86850
O -2.97960 10.48190 2.30770
O -1.84410 8.63990 2.54360
O -1.38560 10.34200 3.80140
N 2.09300 8.57100 2.22920
O 2.33320 7.96010 3.31520
O 0.92800 9.05850 2.09430
O 2.94300 8.69240 1.34640
N 2.09400 9.83910 5.69010
O 2.97960 10.48190 6.25080
O 1.84410 8.63990 6.01490
O 1.38560 10.34200 4.75720
N -2.09300 8.57100 6.32940
O -2.33320 7.96010 5.24330
O -0.92800 9.05850 6.46430
O -2.94300 8.69240 7.21210
end
geometry full noautoz
GD 0.00000 8.31870 4.27930
CR 0.00000 4.88840 4.27930
N 0.15210 3.38970 2.83390
N 2.05080 4.69790 4.17350
C 1.80200 2.04350 1.65420
C 1.44550 3.02460 2.59310
C -0.80620 2.80460 2.12170
H -1.71150 3.03180 2.30050
C 3.81810 3.37020 3.15260
C 2.46490 3.70440 3.32710
C -0.53520 1.86560 1.11860
H -1.24250 1.49430 0.60590
C 0.75830 1.48710 0.88390
H 0.95420 0.85260 0.20540
C 2.96900 5.39830 4.83560
H 2.68810 6.10070 5.40900
C 4.76090 4.11990 3.88040
H 5.68670 3.92760 3.79830
C 3.18930 1.68660 1.51660
H 3.43520 1.00070 0.90720
C 4.15410 2.31190 2.23890
H 5.06140 2.04760 2.13960
C 4.34390 5.12570 4.70870
H 4.97820 5.63890 5.19500
N -0.15210 3.38970 5.72460
N -2.05080 4.69790 4.38510
C -1.80200 2.04350 6.90440
C -1.44550 3.02460 5.96550
C 0.80620 2.80460 6.43690
H 1.71150 3.03180 6.25800
C -3.81810 3.37020 5.40590
C -2.46490 3.70440 5.23150
C 0.53520 1.86560 7.43990
H 1.24250 1.49430 7.95260
C -0.75830 1.48710 7.67460
H -0.95420 0.85260 8.35310
C -2.96900 5.39830 3.72300
H -2.68810 6.10070 3.14950
C -4.76090 4.11990 4.67810
H -5.68670 3.92760 4.76030
C -3.18930 1.68660 7.04200
H -3.43520 1.00070 7.65130
C -4.15410 2.31190 6.31960
H -5.06140 2.04760 6.41890
C -4.34390 5.12570 3.84980
H -4.97820 5.63890 3.36350
O -0.14070 6.33480 3.02900
C -0.11550 6.16860 1.61070
H -0.18880 5.21520 1.39160
H 0.72680 6.52030 1.25470
H -0.86690 6.65400 1.21190
O 0.14070 6.33480 5.52950
C 0.11550 6.16860 6.94780
H 0.18880 5.21520 7.16690
H -0.72680 6.52030 7.30390
H 0.86690 6.65400 7.34670
N -2.09400 9.83910 2.86850
O -2.97960 10.48190 2.30770
O -1.84410 8.63990 2.54360
O -1.38560 10.34200 3.80140
N 2.09300 8.57100 2.22920
O 2.33320 7.96010 3.31520
O 0.92800 9.05850 2.09430
O 2.94300 8.69240 1.34640
N 2.09400 9.83910 5.69010
O 2.97960 10.48190 6.25080
O 1.84410 8.63990 6.01490
O 1.38560 10.34200 4.75720
N -2.09300 8.57100 6.32940
O -2.33320 7.96010 5.24330
O -0.92800 9.05850 6.46430
O -2.94300 8.69240 7.21210
end
BASIS "ao basis" print
Gd SP
17.2400000000000 3.607000091537422E-003 -2.072870013100241E-002
3.34600000000000 0.737570618717857 0.519148703280945
2.42900000000000 -1.71492784352095 -1.48838220940636
Gd SP
0.934900000000000 1.00000000000000 1.00000000000000
Gd SP
0.358800000000000 1.00000000000000 1.00000000000000
Gd SP
8.105000000000000E-002 1.00000000000000 1.00000000000000
Gd D
0.857300000000000 0.305193173183232
0.412800000000000 0.739945149015201
Gd D
0.151900000000000 1.00000000000000
Gd F
77.6000000000000 1.583755898700157E-002
28.6100000000000 9.647586944747537E-002
12.1300000000000 0.235859801924552
5.23900000000000 0.380304259854489
2.30500000000000 0.373451413617453
0.994200000000000 0.241992063517626
Gd F
0.403100000000000 1.00000000000000
Cr S
254477.8070400 0.23386945693E-03
38131.7970540 0.18142601800E-02
8675.2930607 0.94363925721E-02
2455.0099848 0.38343639367E-01
799.16217787 0.12459194837
286.90021489 0.29489696029
111.25413232 0.41846149607
43.864152636 0.21633763420
Cr S
279.32669173 -0.23450908111E-01
86.274732376 -0.11080370027
13.555756113 0.53028965842
5.6978112751 0.51603516947
Cr S
8.5636582615 -0.38109545675
1.3988296768 1.1991591436
Cr S
0.57288171116 1.0000000
Cr S
0.090096171317 1.0000000
Cr S
0.034125885135 1.0000000
Cr P
1306.4398864 0.24277326185E-02
309.25311441 0.19544041017E-01
98.996273963 0.90651794553E-01
36.756916451 0.25699279154
14.566657077 0.40935504891
5.8739937432 0.23729388849
Cr P
22.890999695 -0.28166026613E-01
3.0855001822 0.56034120148
1.2132329118 0.98119019650
Cr P
0.44931680699 1.0000000
Cr D
43.720074476 0.13622964026E-01
12.391242652 0.78935180133E-01
4.2639442006 0.23833840000
1.5525221790 0.39526851122
Cr D
0.53761929485 1.0000000
Cr D
0.16493173074 1.0000000
H S
18.7311370 0.03349460
2.8253937 0.23472695
0.6401217 0.81375733
H S
0.1612778 1.00000000
C S
3047.5249000 0.0018347
457.3695100 0.0140373
103.9486900 0.0688426
29.2101550 0.2321844
9.2866630 0.4679413
3.1639270 0.3623120
C SP
7.8682724 -0.1193324 0.0689991
1.8812885 -0.1608542 0.3164240
0.5442493 1.1434564 0.7443083
C SP
0.1687144 1.0000000 1.0000000
N S
4173.5110000 0.0018348
627.4579000 0.0139950
142.9021000 0.0685870
40.2343300 0.2322410
12.8202100 0.4690700
4.3904370 0.3604550
N SP
11.6263580 -0.1149610 0.0675800
2.7162800 -0.1691180 0.3239070
0.7722180 1.1458520 0.7408950
N SP
0.2120313 1.0000000 1.0000000
O S
5484.6717000 0.0018311
825.2349500 0.0139501
188.0469600 0.0684451
52.9645000 0.2327143
16.8975700 0.4701930
5.7996353 0.3585209
O SP
15.5396160 -0.1107775 0.0708743
3.5999336 -0.1480263 0.3397528
1.0137618 1.1307670 0.7271586
O SP
0.2700058 1.0000000 1.0000000
END
ECP
Gd nelec 46
Gd ul
1 13.095090800 -15.786726000
1 2.569738560 -6.127778140
Gd s
2 2.702265230 -137.902125000
2 2.933477410 208.964540000
0 9.850809640 16.858693600
Gd p
0 10.256201200 11.130834300
2 2.452732130 131.651321000
2 2.196934270 -77.444300800
Gd d
2 2.247169230 31.466411800
0 6.430643690 8.345072860
END
SO
Gd ul
2 0.1936 -0.002991
2 0.7674 0.016336
2 2.6746 -0.054906
2 10.6942 0.231773
2 54.9518 -0.308907
1 168.3198 0.744017
Gd P
2 0.5348 7.656000
2 0.7927 -37.030000
2 1.1057 64.505654
2 1.6420 -62.416736
2 2.6371 43.005868
2 4.7790 -26.468036
1 6.1238 3.420000
0 18.1064 -0.325904
Gd D
2 0.9454 -1.175800
2 1.0870 -0.622737
2 1.3824 10.067101
2 1.9103 -20.624451
2 2.7984 21.943850
2 4.0477 -8.987886
1 9.7598 0.297823
0 15.5826 -0.002343
end
set geometry Gd
charge 3.0
dft
xc B3lyp
odft
iterations 400
convergence energy 1e-6 density 5e-4 gradient 5e-4 \
ncydp 0 damp 80 dampon 1d9 dampoff 1d-1 \
ncyds 0 diis 5 diison 1d-2
mult 8
mulliken
vectors input atomic \
output Gd_SO.mos
end
task sodft energy
set geometry Crup
charge 3.0
dft
xc B3lyp
odft
iterations 400
convergence energy 1e-6 density 1e-4 gradient 5e-4 \
ncydp 0 damp 80 dampon 1d9 dampoff 1d-1 \
ncyds 0 diis 5 diison 1d-2
mult 4
mulliken
vectors input atomic \
output Crup_SO.mos
end
task sodft energy
set geometry Crdn
charge 3.0
dft
xc B3lyp
odft
iterations 400
convergence energy 1e-6 density 1e-4 gradient 5e-4 \
ncydp 0 damp 80 dampon 1d9 dampoff 1d-1 \
ncyds 0 diis 5 diison 1d-2
mult -4
mulliken
vectors input atomic \
output Crdn_SO.mos
end
task sodft energy
set geometry ligand
charge 0.0
dft
xc B3lyp
odft
iterations 400
convergence energy 1e-6 density 1e-4 gradient 5e-4 \
ncydp 0 damp 80 dampon 1d9 dampoff 1d-1 \
ncyds 0 diis 5 diison 1d-2
mult 1
mulliken
vectors input atomic \
output ligand_SO.mos
end
task sodft energy
set geometry bridge
charge -2
dft
xc B3lyp
odft
iterations 400
convergence energy 1e-6 density 1e-4 gradient 5e-4 \
ncydp 0 damp 80 dampon 1d9 dampoff 1d-1 \
ncyds 0 diis 5 diison 1d-2
mult 1
mulliken
vectors input atomic \
output bridge_SO.mos
end
task sodft energy
set geometry Nitrate
charge -4.0
dft
xc B3lyp
odft
iterations 400
convergence energy 1e-6 density 1e-4 gradient 5e-4 \
ncydp 0 damp 80 dampon 1d9 dampoff 1d-1 \
ncyds 0 diis 5 diison 1d-2
mult 1
mulliken
vectors input atomic \
output Nitrate_SO.mos
end
task sodft energy
set geometry full
charge 0.0
dft
xc B3lyp
odft
iterations 800
convergence energy 1e-6 density 5e-4 gradient 5e-4 \
ncydp 0 damp 80 dampon 1d9 dampoff 1d-1 \
ncyds 0 diis 5 diison 1d-2
mult 11
mulliken
vectors input fragment Gd_SO.mos Crup_SO.mos ligand_SO.mos bridge_SO.mos Nitrate_SO.mos output Full-SO-CrGd-HS.mos
end
task sodft
set geometry full
charge 0.0
dft
xc B3lyp
odft
iterations 800
convergence energy 1e-6 density 5e-4 gradient 5e-4 \
ncydp 0 damp 80 dampon 1d9 dampoff 1d-1 \
ncyds 0 diis 5 diison 1d-2
mult 5
mulliken
vectors input fragment Gd_SO.mos Crdn_SO.mos ligand_SO.mos bridge_SO.mos Nitrate_SO.mos output Full-SO-CrGd-HS.mos
end
task sodft
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