Hi, I got a error message ¨ SCF failed to converge¨. Has anyone come across this error and how to solve it? Here is the input file:
$molecule
0 1
I 1.01740000 16.44210000 24.50580000
C 1.14650000 17.96940000 23.09310000
C 1.19680000 17.61200000 21.78550000
C 1.18260000 19.36610000 23.47650000
C 1.30670000 18.61940000 20.75940000
H 1.15960000 16.69380000 21.54450000
I 1.20110000 19.96120000 25.48530000
C 1.25460000 20.33990000 22.53040000
N 1.36740000 18.23600000 19.49540000
C 1.32910000 20.00540000 21.14690000
H 1.25530000 21.25250000 22.79430000
C 1.47970000 19.20830000 18.56790000
N 1.42470000 20.98520000 20.24500000
C 1.58060000 18.82590000 17.20710000
C 1.51720000 20.60640000 18.95640000
C 1.58450000 17.45570000 16.83520000
C 1.71530000 19.84590000 16.21820000
C 1.65200000 21.62640000 17.96730000
C 1.59990000 16.29810000 16.56640000
C 1.75300000 21.24400000 16.60650000
N 1.80790000 19.46720000 14.92940000
C 1.64800000 22.99660000 18.33920000
Si 1.75180000 14.48120000 16.29300000
N 1.86520000 22.21630000 15.67900000
C 1.90340000 20.44710000 14.02740000
C 1.63260000 24.15420000 18.60800000
C 3.43350000 13.99390000 17.02990000
C 1.72860000 14.15810000 14.43170000
C 0.34580000 13.70130000 17.28150000
C 1.92580000 21.83290000 14.41500000
C 1.97790000 20.11240000 12.64400000
Si 1.48070000 25.97120000 18.88150000
H 3.56330000 13.01570000 16.86860000
C 4.58480000 14.73340000 16.34680000
C 3.45090000 14.22040000 18.53780000
H 2.55650000 14.58690000 14.07010000
C 1.83940000 12.68340000 14.08380000
C 0.55470000 14.84600000 13.71930000
H 0.41610000 14.07280000 18.20730000
C 0.49020000 12.18050000 17.41800000
C -1.04250000 14.07360000 16.77820000
C 2.03560000 22.84030000 13.38900000
C 2.04990000 21.08610000 11.69810000
H 1.97730000 19.19960000 12.38020000
C -0.20090000 26.45840000 18.14450000
C 1.50390000 26.29420000 20.74270000
C 2.88670000 26.75100000 17.89290000
H 5.43120000 14.48570000 16.77410000
H 4.44720000 15.70010000 16.43030000
H 4.61340000 14.48830000 15.39850000
H 4.34430000 14.02070000 18.88780000
H 2.79400000 13.63140000 18.96410000
H 3.22580000 15.15450000 18.73040000
H 1.98360000 12.58540000 13.11940000
H 1.01200000 12.22460000 14.33870000
H 2.59440000 12.28930000 14.56870000
H 0.66130000 14.75290000 12.74950000
H 0.54040000 15.79690000 13.95650000
H -0.28670000 14.42750000 13.99710000
H -0.25220000 11.82870000 17.95230000
H 1.33920000 11.97130000 17.86050000
H 0.47560000 11.76980000 16.52830000
H -1.70440000 13.88480000 17.47570000
H -1.25180000 13.54780000 15.97810000
H -1.06460000 15.02810000 16.55680000
H 2.07300000 23.75840000 13.62990000
C 2.08600000 22.48280000 12.08140000
I 2.03160000 20.49110000 9.68930000
H -0.33070000 27.43670000 18.30580000
C -1.35220000 25.71870000 18.82760000
C -0.21830000 26.23190000 16.63660000
H 0.67610000 25.86560000 21.10430000
C 1.39310000 27.76890000 21.09060000
C 2.67790000 25.60610000 21.45520000
C 4.27510000 26.37880000 18.39620000
H 2.81650000 26.37950000 16.96710000
C 2.74240000 28.27180000 17.75640000
I 2.21530000 24.01020000 10.66860000
H -2.19870000 25.96660000 18.40030000
H -1.21460000 24.75220000 18.74410000
H -1.38090000 25.96400000 19.77590000
H -1.11170000 26.43160000 16.28680000
H 0.43860000 26.82090000 16.21030000
H 0.00680000 25.29790000 16.44400000
H 1.24890000 27.86690000 22.05510000
H 2.22050000 28.22790000 20.83570000
H 0.63830000 28.16300000 20.60570000
H 2.57130000 25.69940000 22.42490000
H 2.69210000 24.65540000 21.21790000
H 3.51930000 26.02480000 21.17730000
H 4.93700000 26.56760000 17.69870000
H 4.48440000 26.90460000 19.19630000
H 4.29720000 25.42430000 18.61760000
H 1.89350000 28.48100000 17.31390000
H 2.75690000 28.68250000 18.64610000
H 3.48470000 28.62360000 17.22210000
H -1.34470000 7.34270000 21.96060000
C -2.05380000 6.67100000 22.04060000
C -2.47150000 6.54920000 23.48840000
H -2.82440000 6.94360000 21.50000000
H -1.72140000 5.80560000 21.72270000
Si -1.05340000 5.93710000 24.58010000
H -2.71460000 7.46620000 23.80480000
C -3.70540000 5.68250000 23.63390000
C -0.83320000 4.16740000 24.14950000
C -1.57890000 5.99120000 26.39010000
C 0.57720000 6.80790000 24.24770000
H -4.42620000 6.04460000 23.07740000
H -3.98960000 5.67370000 24.57180000
H -3.49840000 4.76870000 23.34670000
C -0.79630000 3.01250000 23.84740000
H -2.50370000 5.61200000 26.42300000
C -1.68430000 7.41580000 26.92790000
C -0.72340000 5.10310000 27.29040000
H 0.57340000 6.63750000 23.26230000
C 0.52810000 8.30460000 24.12950000
C 1.77440000 6.13400000 24.49000000
C -0.79220000 1.63200000 23.48050000
H -2.06970000 7.39730000 27.82880000
H -2.25930000 7.94620000 26.33740000
H -0.79160000 7.81870000 26.96260000
H -1.06690000 5.14000000 28.20740000
H 0.20390000 5.42000000 27.27580000
H -0.75790000 4.17910000 26.96580000
H -0.07700000 8.55500000 23.40050000
H 1.42670000 8.64700000 23.94020000
H 0.20280000 8.68820000 24.97050000
H 1.62220000 5.16750000 24.43430000
H 2.10230000 6.36210000 25.38490000
H 2.43960000 6.39900000 23.82100000
C -0.67000000 1.25280000 22.11380000
C -0.96050000 0.63530000 24.46240000
C -0.68000000 -0.14140000 21.73440000
N -0.55560000 2.23300000 21.19730000
N -1.10090000 1.00900000 25.75310000
C -1.00180000 -0.76390000 24.07230000
C -0.82690000 -1.14790000 22.72430000
N -0.56610000 -0.51650000 20.44510000
C -0.48750000 1.84950000 19.92600000
C -1.25260000 0.04060000 26.64370000
N -1.17340000 -1.74370000 24.99070000
C -0.73590000 -2.52570000 22.39220000
C -0.48170000 0.46050000 19.54250000
C -0.42430000 2.85280000 18.90360000
C -1.36060000 0.36820000 28.03070000
C -1.29110000 -1.35120000 26.25470000
C -0.62490000 -3.71010000 22.20020000
C -0.42890000 0.12660000 18.15700000
C -0.39370000 2.49220000 17.60390000
H -0.40410000 3.77230000 19.14170000
H -1.37110000 1.27950000 28.29920000
C -1.44790000 -0.60610000 28.96510000
C -1.43730000 -2.35530000 27.27020000
Si -0.48290000 -5.53640000 22.08110000
H -0.41160000 -0.78540000 17.89220000
C -0.40310000 1.10480000 17.21150000
I -0.34530000 4.03580000 16.18600000
I -1.42140000 -0.01430000 30.97810000
C -1.50460000 -2.00160000 28.58120000
H -1.48730000 -3.27180000 27.02490000
C 1.31100000 -5.98680000 22.47590000
C -0.85750000 -5.99580000 20.29180000
C -1.75590000 -6.23100000 23.30010000
I -0.41390000 0.49990000 15.20500000
I -1.64200000 -3.53570000 29.99160000
H 1.42470000 -6.96330000 22.29270000
C 1.69700000 -5.74290000 23.93070000
C 2.27180000 -5.22560000 21.55030000
H -0.23670000 -5.45250000 19.72670000
C -0.56790000 -7.46340000 19.96010000
C -2.27540000 -5.58530000 19.88880000
H -2.64870000 -6.10400000 22.86780000
C -1.60640000 -7.73360000 23.52130000
C -1.82210000 -5.47610000 24.63760000
H 2.65690000 -5.90370000 24.04540000
H 1.19240000 -6.35210000 24.50920000
H 1.48990000 -4.81600000 24.17260000
H 3.19670000 -5.45320000 21.78120000
H 2.13550000 -4.26140000 21.65990000
H 2.09620000 -5.47680000 20.61940000
H -0.72900000 -7.62070000 19.00630000
H -1.15620000 -8.04040000 20.49030000
H 0.36710000 -7.66770000 20.17150000
H -2.41290000 -5.77670000 18.93760000
H -2.39580000 -4.62610000 20.04980000
H -2.92520000 -6.09000000 20.42100000
H -2.34310000 -8.05610000 24.08150000
H -0.75310000 -7.91470000 23.96770000
H -1.62730000 -8.19480000 22.65690000
H -2.60770000 -5.77360000 25.14210000
H -1.88930000 -4.51340000 24.46630000
H -1.01150000 -5.65960000 25.15670000
$end
First guess, try THRESH=12 or 14. Q-Chem default is not appropriate for molecules of this size.
Note that it’s also better to use the </> button for formatted text, otherwise some of your input/output gets interpreted as special characters by this platform.
!QSYS wt=336:00:00
!qsys scratch 100g
$molecule
0 1
I 3.97660000 5.22820000 6.91860000
I 4.16030000 8.74720000 7.89810000
Si 4.71110000 3.26720000 -1.29420000
C 4.54380000 6.24180000 -0.75200000
C 4.55910000 5.08410000 -1.02080000
C 4.53980000 7.61200000 -0.38010000
C 4.43890000 7.99440000 0.98070000
N 4.32660000 7.02200000 1.90820000
C 4.26600000 7.40550000 3.17220000
C 4.15610000 6.39800000 4.19820000
H 4.11880000 5.47980000 3.95730000
C 4.10570000 6.75540000 5.50580000
C 4.14180000 8.15220000 5.88920000
C 4.21380000 9.12590000 4.94320000
H 4.21450000 10.03850000 5.20700000
C 4.28830000 8.79150000 3.55960000
N 4.38390000 9.77120000 2.65780000
C 4.47640000 9.39240000 1.36920000
C 6.39270000 2.78000000 -0.55730000
H 6.52250000 1.80170000 -0.71860000
C 7.54400000 3.51940000 -1.24040000
H 8.39040000 3.27170000 -0.81310000
H 7.40640000 4.48620000 -1.15690000
H 7.57270000 3.27440000 -2.18870000
C 6.41010000 3.00640000 0.95060000
H 7.30350000 2.80670000 1.30060000
H 5.75320000 2.41740000 1.37690000
H 6.18500000 3.94050000 1.14320000
C 4.68780000 2.94420000 -3.15550000
H 5.51570000 3.37290000 -3.51710000
C 4.79870000 1.46950000 -3.50340000
H 4.94290000 1.37140000 -4.46790000
H 3.97120000 1.01070000 -3.24850000
H 5.55360000 1.07530000 -3.01850000
C 3.51390000 3.63210000 -3.86790000
H 3.62050000 3.53900000 -4.83770000
H 3.49970000 4.58290000 -3.63070000
H 2.67250000 3.21360000 -3.59010000
C 3.30510000 2.48730000 -0.30570000
H 3.37530000 2.85880000 0.62010000
C 3.44940000 0.96660000 -0.16920000
H 2.70700000 0.61470000 0.36510000
H 4.29840000 0.75730000 0.27330000
H 3.43480000 0.55590000 -1.05890000
C 1.91670000 2.85960000 -0.80900000
H 1.25480000 2.67080000 -0.11150000
H 1.70740000 2.33380000 -1.60910000
H 1.89460000 3.81410000 -1.03040000
I 5.17450000 12.79620000 -6.91860000
I 4.99080000 9.27710000 -7.89790000
Si 4.43990000 14.75720000 1.29420000
C 4.60720000 11.78260000 0.75200000
C 4.59180000 12.94020000 1.02080000
C 4.61120000 10.41240000 0.38010000
C 4.71220000 10.03000000 -0.98070000
N 4.82440000 11.00240000 -1.90820000
C 4.88500000 10.61890000 -3.17220000
C 4.99480000 11.62640000 -4.19820000
H 5.03220000 12.54440000 -3.95730000
C 5.04530000 11.26880000 -5.50580000
C 5.00910000 9.87210000 -5.88910000
C 4.93710000 8.89850000 -4.94320000
H 4.93650000 7.98570000 -5.20700000
C 4.86270000 9.23320000 -3.55980000
N 4.76710000 8.25320000 -2.65780000
C 4.67450000 8.63190000 -1.36900000
C 2.75830000 15.24440000 0.55730000
H 2.62850000 16.22270000 0.71860000
C 1.60700000 14.50480000 1.24040000
H 0.76060000 14.75260000 0.81310000
H 1.74460000 13.53820000 1.15690000
H 1.57830000 14.75000000 2.18870000
C 2.74090000 15.01800000 -0.95060000
H 1.84750000 15.21760000 -1.30040000
H 3.39780000 15.60700000 -1.37690000
H 2.96600000 14.08390000 -1.14320000
C 4.46320000 15.08020000 3.15550000
H 3.63530000 14.65160000 3.51710000
C 4.35230000 16.55490000 3.50340000
H 4.20810000 16.65290000 4.46790000
H 5.17980000 17.01390000 3.24850000
H 3.59750000 16.94900000 3.01850000
C 5.63710000 14.39210000 3.86790000
H 5.53050000 14.48540000 4.83770000
H 5.65130000 13.44150000 3.63070000
H 6.47860000 14.81080000 3.59010000
C 5.84590000 15.53710000 0.30570000
H 5.77570000 15.16560000 -0.62010000
C 5.70160000 17.05780000 0.16920000
H 6.44390000 17.40960000 -0.36510000
H 4.85270000 17.26700000 -0.27330000
H 5.71620000 17.46850000 1.05890000
C 7.23430000 15.16480000 0.80900000
H 7.89620000 15.35360000 0.11150000
H 7.44360000 15.69060000 1.60910000
H 7.25640000 14.21030000 1.03040000
I 4.00120000 30.06290000 -10.66860000
I 4.18490000 33.58200000 -9.68910000
Si 4.73570000 28.10200000 -18.88150000
C 4.56840000 31.07660000 -18.33920000
C 4.58380000 29.91890000 -18.60800000
C 4.56440000 32.44670000 -17.96730000
C 4.46350000 32.82910000 -16.60650000
N 4.35120000 31.85680000 -15.67900000
C 4.29060000 32.24020000 -14.41500000
C 4.18070000 31.23280000 -13.38900000
H 4.14340000 30.31460000 -13.62990000
C 4.13030000 31.59020000 -12.08140000
C 4.16650000 32.98690000 -11.69800000
C 4.23850000 33.96070000 -12.64400000
H 4.23910000 34.87330000 -12.38020000
C 4.31290000 33.62620000 -14.02760000
N 4.40850000 34.60600000 -14.92940000
C 4.50110000 34.22720000 -16.21800000
C 6.41730000 27.61470000 -18.14450000
H 6.54710000 26.63650000 -18.30580000
C 7.56860000 28.35420000 -18.82760000
H 8.41500000 28.10650000 -18.40030000
H 7.43100000 29.32090000 -18.74410000
H 7.59730000 28.10910000 -19.77590000
C 6.43470000 27.84120000 -16.63660000
H 7.32810000 27.64150000 -16.28660000
H 5.77780000 27.25220000 -16.21030000
H 6.20960000 28.77530000 -16.44400000
C 4.71240000 27.77890000 -20.74270000
H 5.54030000 28.20770000 -21.10430000
C 4.82330000 26.30420000 -21.09060000
H 4.96750000 26.20620000 -22.05510000
H 3.99580000 25.84540000 -20.83570000
H 5.57820000 25.91010000 -20.60570000
C 3.53850000 28.46690000 -21.45520000
H 3.64510000 28.37370000 -22.42490000
H 3.52430000 29.41770000 -21.21790000
H 2.69720000 28.04830000 -21.17730000
C 3.32970000 27.32210000 -17.89290000
H 3.39990000 27.69360000 -16.96710000
C 3.47400000 25.80130000 -17.75640000
H 2.73160000 25.44950000 -17.22210000
H 4.32300000 25.59210000 -17.31390000
H 3.45940000 25.39070000 -18.64610000
C 1.94130000 27.69440000 -18.39620000
H 1.27940000 27.50550000 -17.69870000
H 1.73200000 27.16850000 -19.19630000
H 1.91920000 28.64890000 -18.61760000
I 5.19910000 37.63100000 -24.50580000
I 5.01540000 34.11190000 -25.48510000
Si 4.46450000 39.59190000 -16.29300000
C 4.63190000 36.61740000 -16.83520000
C 4.61650000 37.77500000 -16.56640000
C 4.63580000 35.24720000 -17.20710000
C 4.73680000 34.86480000 -18.56790000
N 4.84900000 35.83710000 -19.49540000
C 4.90970000 35.45370000 -20.75940000
C 5.01940000 36.46110000 -21.78550000
H 5.05680000 37.37920000 -21.54450000
C 5.06990000 36.10360000 -23.09310000
C 5.03370000 34.70690000 -23.47630000
C 4.96180000 33.73320000 -22.53040000
H 4.96110000 32.82040000 -22.79430000
C 4.88730000 34.06790000 -21.14700000
N 4.79170000 33.08790000 -20.24500000
C 4.69910000 33.46670000 -18.95620000
C 2.78290000 40.07920000 -17.02990000
H 2.65310000 41.05750000 -16.86860000
C 1.63160000 39.33950000 -16.34680000
H 0.78520000 39.58740000 -16.77410000
H 1.76920000 38.37300000 -16.43030000
H 1.60300000 39.58480000 -15.39850000
C 2.76550000 39.85270000 -18.53780000
H 1.87210000 40.05230000 -18.88760000
H 3.42240000 40.44170000 -18.96410000
H 2.99060000 38.91870000 -18.73040000
C 4.48780000 39.91500000 -14.43170000
H 3.65990000 39.48640000 -14.07010000
C 4.37690000 41.38970000 -14.08380000
H 4.23280000 41.48770000 -13.11940000
H 5.20440000 41.84870000 -14.33870000
H 3.62210000 41.78380000 -14.56870000
C 5.66170000 39.22690000 -13.71930000
H 5.55510000 39.32020000 -12.74950000
H 5.67590000 38.27620000 -13.95650000
H 6.50320000 39.64560000 -13.99710000
C 5.87050000 40.37180000 -17.28150000
H 5.80030000 40.00030000 -18.20730000
C 5.72620000 41.89260000 -17.41800000
H 6.46850000 42.24440000 -17.95230000
H 4.87730000 42.10180000 -17.86050000
H 5.74080000 42.30330000 -16.52830000
C 7.25890000 39.99960000 -16.77820000
H 7.92080000 40.18840000 -17.47570000
H 7.46820000 40.52540000 -15.97810000
H 7.28100000 39.04510000 -16.55680000
$end
$rem
METHOD = PBE50
BASIS = USER1
thresh=12
ECP gen
ECP_FIT true
SCF_GUESS CORE
SYMMETRY = off
SYM_IGNORE = true
UNRESTRICTED = true
CDFTCI = true
CDFTCI_PRINT = 2
SCF_ALGORITHM RCA_DIIS
CDFT_THRESH = 7
mem_total = 120000
mem_static = 1000
threads 24
$end
$ecp
I 0
I-ECP 3 46
f potential
5
0 1.0715702 -0.0747621
1 44.1936028 -30.0811224
2 12.9367609 -75.3722721
2 3.1956412 -22.0563758
2 0.8589806 -1.6979585
s-f potential
5
0 127.9202670 2.9380036
1 78.6211465 41.2471267
2 36.5146237 287.8680095
2 9.9065681 114.3758506
2 1.9420086 37.6547714
p-f potential
5
0 13.0035304 2.2222630
1 76.0331404 39.4090831
2 24.1961684 177.4075002
2 6.4053433 77.9889462
2 1.5851786 25.7547641
d-f potential
5
0 40.4278108 7.0524360
1 28.9084375 33.3041635
2 15.6268936 186.9453875
2 4.1442856 71.9688361
2 0.9377235 9.3630657
****
$end
$cdft
0
1.0 1 96
0
1.0 1 96 S
--------------
1
1.0 1 96
1
1.0 1 96 S
$end
After removing the CDFT keyword, the task runs successfully with the following modified input file (qchem version: Q-Chem 6.0.2):
!QSYS wt=336:00:00
!qsys scratch 100g
$molecule
0 1
I 3.97660000 5.22820000 6.91860000
I 4.16030000 8.74720000 7.89810000
Si 4.71110000 3.26720000 -1.29420000
C 4.54380000 6.24180000 -0.75200000
C 4.55910000 5.08410000 -1.02080000
C 4.53980000 7.61200000 -0.38010000
C 4.43890000 7.99440000 0.98070000
N 4.32660000 7.02200000 1.90820000
C 4.26600000 7.40550000 3.17220000
C 4.15610000 6.39800000 4.19820000
H 4.11880000 5.47980000 3.95730000
C 4.10570000 6.75540000 5.50580000
C 4.14180000 8.15220000 5.88920000
C 4.21380000 9.12590000 4.94320000
H 4.21450000 10.03850000 5.20700000
C 4.28830000 8.79150000 3.55960000
N 4.38390000 9.77120000 2.65780000
C 4.47640000 9.39240000 1.36920000
C 6.39270000 2.78000000 -0.55730000
H 6.52250000 1.80170000 -0.71860000
C 7.54400000 3.51940000 -1.24040000
H 8.39040000 3.27170000 -0.81310000
H 7.40640000 4.48620000 -1.15690000
H 7.57270000 3.27440000 -2.18870000
C 6.41010000 3.00640000 0.95060000
H 7.30350000 2.80670000 1.30060000
H 5.75320000 2.41740000 1.37690000
H 6.18500000 3.94050000 1.14320000
C 4.68780000 2.94420000 -3.15550000
H 5.51570000 3.37290000 -3.51710000
C 4.79870000 1.46950000 -3.50340000
H 4.94290000 1.37140000 -4.46790000
H 3.97120000 1.01070000 -3.24850000
H 5.55360000 1.07530000 -3.01850000
C 3.51390000 3.63210000 -3.86790000
H 3.62050000 3.53900000 -4.83770000
H 3.49970000 4.58290000 -3.63070000
H 2.67250000 3.21360000 -3.59010000
C 3.30510000 2.48730000 -0.30570000
H 3.37530000 2.85880000 0.62010000
C 3.44940000 0.96660000 -0.16920000
H 2.70700000 0.61470000 0.36510000
H 4.29840000 0.75730000 0.27330000
H 3.43480000 0.55590000 -1.05890000
C 1.91670000 2.85960000 -0.80900000
H 1.25480000 2.67080000 -0.11150000
H 1.70740000 2.33380000 -1.60910000
H 1.89460000 3.81410000 -1.03040000
I 5.17450000 12.79620000 -6.91860000
I 4.99080000 9.27710000 -7.89790000
Si 4.43990000 14.75720000 1.29420000
C 4.60720000 11.78260000 0.75200000
C 4.59180000 12.94020000 1.02080000
C 4.61120000 10.41240000 0.38010000
C 4.71220000 10.03000000 -0.98070000
N 4.82440000 11.00240000 -1.90820000
C 4.88500000 10.61890000 -3.17220000
C 4.99480000 11.62640000 -4.19820000
H 5.03220000 12.54440000 -3.95730000
C 5.04530000 11.26880000 -5.50580000
C 5.00910000 9.87210000 -5.88910000
C 4.93710000 8.89850000 -4.94320000
H 4.93650000 7.98570000 -5.20700000
C 4.86270000 9.23320000 -3.55980000
N 4.76710000 8.25320000 -2.65780000
C 4.67450000 8.63190000 -1.36900000
C 2.75830000 15.24440000 0.55730000
H 2.62850000 16.22270000 0.71860000
C 1.60700000 14.50480000 1.24040000
H 0.76060000 14.75260000 0.81310000
H 1.74460000 13.53820000 1.15690000
H 1.57830000 14.75000000 2.18870000
C 2.74090000 15.01800000 -0.95060000
H 1.84750000 15.21760000 -1.30040000
H 3.39780000 15.60700000 -1.37690000
H 2.96600000 14.08390000 -1.14320000
C 4.46320000 15.08020000 3.15550000
H 3.63530000 14.65160000 3.51710000
C 4.35230000 16.55490000 3.50340000
H 4.20810000 16.65290000 4.46790000
H 5.17980000 17.01390000 3.24850000
H 3.59750000 16.94900000 3.01850000
C 5.63710000 14.39210000 3.86790000
H 5.53050000 14.48540000 4.83770000
H 5.65130000 13.44150000 3.63070000
H 6.47860000 14.81080000 3.59010000
C 5.84590000 15.53710000 0.30570000
H 5.77570000 15.16560000 -0.62010000
C 5.70160000 17.05780000 0.16920000
H 6.44390000 17.40960000 -0.36510000
H 4.85270000 17.26700000 -0.27330000
H 5.71620000 17.46850000 1.05890000
C 7.23430000 15.16480000 0.80900000
H 7.89620000 15.35360000 0.11150000
H 7.44360000 15.69060000 1.60910000
H 7.25640000 14.21030000 1.03040000
I 4.00120000 30.06290000 -10.66860000
I 4.18490000 33.58200000 -9.68910000
Si 4.73570000 28.10200000 -18.88150000
C 4.56840000 31.07660000 -18.33920000
C 4.58380000 29.91890000 -18.60800000
C 4.56440000 32.44670000 -17.96730000
C 4.46350000 32.82910000 -16.60650000
N 4.35120000 31.85680000 -15.67900000
C 4.29060000 32.24020000 -14.41500000
C 4.18070000 31.23280000 -13.38900000
H 4.14340000 30.31460000 -13.62990000
C 4.13030000 31.59020000 -12.08140000
C 4.16650000 32.98690000 -11.69800000
C 4.23850000 33.96070000 -12.64400000
H 4.23910000 34.87330000 -12.38020000
C 4.31290000 33.62620000 -14.02760000
N 4.40850000 34.60600000 -14.92940000
C 4.50110000 34.22720000 -16.21800000
C 6.41730000 27.61470000 -18.14450000
H 6.54710000 26.63650000 -18.30580000
C 7.56860000 28.35420000 -18.82760000
H 8.41500000 28.10650000 -18.40030000
H 7.43100000 29.32090000 -18.74410000
H 7.59730000 28.10910000 -19.77590000
C 6.43470000 27.84120000 -16.63660000
H 7.32810000 27.64150000 -16.28660000
H 5.77780000 27.25220000 -16.21030000
H 6.20960000 28.77530000 -16.44400000
C 4.71240000 27.77890000 -20.74270000
H 5.54030000 28.20770000 -21.10430000
C 4.82330000 26.30420000 -21.09060000
H 4.96750000 26.20620000 -22.05510000
H 3.99580000 25.84540000 -20.83570000
H 5.57820000 25.91010000 -20.60570000
C 3.53850000 28.46690000 -21.45520000
H 3.64510000 28.37370000 -22.42490000
H 3.52430000 29.41770000 -21.21790000
H 2.69720000 28.04830000 -21.17730000
C 3.32970000 27.32210000 -17.89290000
H 3.39990000 27.69360000 -16.96710000
C 3.47400000 25.80130000 -17.75640000
H 2.73160000 25.44950000 -17.22210000
H 4.32300000 25.59210000 -17.31390000
H 3.45940000 25.39070000 -18.64610000
C 1.94130000 27.69440000 -18.39620000
H 1.27940000 27.50550000 -17.69870000
H 1.73200000 27.16850000 -19.19630000
H 1.91920000 28.64890000 -18.61760000
I 5.19910000 37.63100000 -24.50580000
I 5.01540000 34.11190000 -25.48510000
Si 4.46450000 39.59190000 -16.29300000
C 4.63190000 36.61740000 -16.83520000
C 4.61650000 37.77500000 -16.56640000
C 4.63580000 35.24720000 -17.20710000
C 4.73680000 34.86480000 -18.56790000
N 4.84900000 35.83710000 -19.49540000
C 4.90970000 35.45370000 -20.75940000
C 5.01940000 36.46110000 -21.78550000
H 5.05680000 37.37920000 -21.54450000
C 5.06990000 36.10360000 -23.09310000
C 5.03370000 34.70690000 -23.47630000
C 4.96180000 33.73320000 -22.53040000
H 4.96110000 32.82040000 -22.79430000
C 4.88730000 34.06790000 -21.14700000
N 4.79170000 33.08790000 -20.24500000
C 4.69910000 33.46670000 -18.95620000
C 2.78290000 40.07920000 -17.02990000
H 2.65310000 41.05750000 -16.86860000
C 1.63160000 39.33950000 -16.34680000
H 0.78520000 39.58740000 -16.77410000
H 1.76920000 38.37300000 -16.43030000
H 1.60300000 39.58480000 -15.39850000
C 2.76550000 39.85270000 -18.53780000
H 1.87210000 40.05230000 -18.88760000
H 3.42240000 40.44170000 -18.96410000
H 2.99060000 38.91870000 -18.73040000
C 4.48780000 39.91500000 -14.43170000
H 3.65990000 39.48640000 -14.07010000
C 4.37690000 41.38970000 -14.08380000
H 4.23280000 41.48770000 -13.11940000
H 5.20440000 41.84870000 -14.33870000
H 3.62210000 41.78380000 -14.56870000
C 5.66170000 39.22690000 -13.71930000
H 5.55510000 39.32020000 -12.74950000
H 5.67590000 38.27620000 -13.95650000
H 6.50320000 39.64560000 -13.99710000
C 5.87050000 40.37180000 -17.28150000
H 5.80030000 40.00030000 -18.20730000
C 5.72620000 41.89260000 -17.41800000
H 6.46850000 42.24440000 -17.95230000
H 4.87730000 42.10180000 -17.86050000
H 5.74080000 42.30330000 -16.52830000
C 7.25890000 39.99960000 -16.77820000
H 7.92080000 40.18840000 -17.47570000
H 7.46820000 40.52540000 -15.97810000
H 7.28100000 39.04510000 -16.55680000
$end
$rem
METHOD = PBE50
BASIS = USER1
thresh=12
ECP gen
ECP_FIT true
SCF_GUESS CORE
SYMMETRY = off
SYM_IGNORE = true
UNRESTRICTED = true
SCF_ALGORITHM RCA_DIIS
mem_total = 120000
mem_static = 1000
threads 24
$end
$ecp
I 0
I-ECP 3 46
f potential
5
0 1.0715702 -0.0747621
1 44.1936028 -30.0811224
2 12.9367609 -75.3722721
2 3.1956412 -22.0563758
2 0.8589806 -1.6979585
s-f potential
5
0 127.9202670 2.9380036
1 78.6211465 41.2471267
2 36.5146237 287.8680095
2 9.9065681 114.3758506
2 1.9420086 37.6547714
p-f potential
5
0 13.0035304 2.2222630
1 76.0331404 39.4090831
2 24.1961684 177.4075002
2 6.4053433 77.9889462
2 1.5851786 25.7547641
d-f potential
5
0 40.4278108 7.0524360
1 28.9084375 33.3041635
2 15.6268936 186.9453875
2 4.1442856 71.9688361
2 0.9377235 9.3630657
****
$end
So something about the constraint is preventing convergence. I have seen this occasionally; note there is no guarantee that a constrained solution can be found, for any given (arbitrary) constraint.