$CONTRL RUNTYP=GRADIENT dfttyp=b3lyp5 ECP=READ MAXIT=100 nprint=-5 gencon=0 $END $SYSTEM MWORDS=20 TIMLIM=100000 $END $scf dirscf=.t. $end $DATA rui C1 Ta 73 -0.181450 0.433400 -1.596000 S 1 1 5.274000000 1.000000000 S 1 1 3.202500000 1.000000000 S 1 1 1.379700000 1.000000000 S 1 1 0.5454000000 1.000000000 S 1 1 0.6560000000E-01 1.000000000 P 1 1 2.635200000 1.000000000 P 1 1 1.875100000 1.000000000 P 1 1 0.7722000000 1.000000000 P 1 1 0.3749000000 1.000000000 P 1 1 0.1585000000 1.000000000 D 1 1 0.9357000000 1.000000000 D 1 1 0.3664000000 1.000000000 D 1 1 0.1505000000 1.000000000 D 1 1 0.6150000000E-01 1.000000000 Ta 73 -0.914150 -0.351900 1.113700 S 1 1 5.274000000 1.000000000 S 1 1 3.202500000 1.000000000 S 1 1 1.379700000 1.000000000 S 1 1 0.5454000000 1.000000000 S 1 1 0.6560000000E-01 1.000000000 P 1 1 2.635200000 1.000000000 P 1 1 1.875100000 1.000000000 P 1 1 0.7722000000 1.000000000 P 1 1 0.3749000000 1.000000000 P 1 1 0.1585000000 1.000000000 D 1 1 0.9357000000 1.000000000 D 1 1 0.3664000000 1.000000000 D 1 1 0.1505000000 1.000000000 D 1 1 0.6150000000E-01 1.000000000 Si 14 1.437750 -0.834200 -4.260600 MC D 1 1 0.450000000 1.00000000 P 15 1.617050 2.066800 -3.116800 MC D 1 1 0.550000000 1.00000000 P 15 0.336050 -0.956900 3.463700 MC D 1 1 0.550000000 1.00000000 Si 14 2.107050 1.304100 0.859700 MC D 1 1 0.450000000 1.00000000 Si 14 -1.501950 1.253800 4.143000 MC D 1 1 0.450000000 1.00000000 Si 14 -1.785950 -3.135000 2.828600 MC D 1 1 0.450000000 1.00000000 Si 14 -1.145950 3.254600 -3.463700 MC D 1 1 0.450000000 1.00000000 N 7 -2.227450 -1.853400 1.746600 N311 6 D 1 1 0.913000000 1.00000000 N 7 -1.568350 -0.390600 -0.734400 N311 6 D 1 1 0.913000000 1.00000000 C 6 0.092450 0.391700 4.648700 N311 6 D 1 1 0.626000000 1.00000000 H 1 0.838650 1.010300 4.616000 N311 6 P 1 1 0.750000000 1.00000000 H 1 0.018250 0.041100 5.551000 N311 6 P 1 1 0.750000000 1.00000000 N 7 0.752750 -1.024900 -2.673700 N311 6 D 1 1 0.913000000 1.00000000 H 1 -3.110800 -1.959385 1.268499 N311 6 P 1 1 0.750000000 1.00000000 N 7 -1.322350 1.661800 -2.785800 N311 6 D 1 1 0.913000000 1.00000000 N 7 -1.504750 1.180500 2.401800 N311 6 D 1 1 0.913000000 1.00000000 H 1 -2.702428 0.601598 4.712156 N311 6 P 1 1 0.750000000 1.00000000 N 7 0.618550 0.778300 0.161500 N311 6 D 1 1 0.913000000 1.00000000 H 1 2.998642 2.470587 -3.159595 N311 6 P 1 1 0.750000000 1.00000000 C 6 0.697450 3.600100 -3.455400 N311 6 D 1 1 0.626000000 1.00000000 H 1 0.965750 3.959100 -4.316800 N311 6 P 1 1 0.750000000 1.00000000 H 1 0.903350 4.261700 -2.777200 N311 6 P 1 1 0.750000000 1.00000000 H 1 -2.970092 -3.691688 3.520236 N311 6 P 1 1 0.750000000 1.00000000 H 1 -1.507925 2.636355 4.671167 N311 6 P 1 1 0.750000000 1.00000000 H 1 -2.228952 1.256855 -2.970767 N311 6 P 1 1 0.750000000 1.00000000 H 1 -2.065311 1.907567 1.980771 N311 6 P 1 1 0.750000000 1.00000000 H 1 2.538132 2.643031 0.399389 N311 6 P 1 1 0.750000000 1.00000000 H 1 -1.646346 3.317706 -4.855129 N311 6 P 1 1 0.750000000 1.00000000 H 1 2.792568 -1.424370 -4.341981 N311 6 P 1 1 0.750000000 1.00000000 C 6 1.477750 1.011100 -4.632700 N311 6 D 1 1 0.626000000 1.00000000 H 1 2.231050 1.197600 -5.214000 N311 6 P 1 1 0.750000000 1.00000000 H 1 0.669150 1.251900 -5.110800 N311 6 P 1 1 0.750000000 1.00000000 C 6 -0.653850 -2.368200 4.110400 N311 6 D 1 1 0.626000000 1.00000000 H 1 -1.190550 -2.058600 4.858200 N311 6 P 1 1 0.750000000 1.00000000 H 1 -0.049950 -3.048700 4.443200 N311 6 P 1 1 0.750000000 1.00000000 H 1 1.691550 -1.428691 3.580759 N311 6 P 1 1 0.750000000 1.00000000 H 1 0.726121 -1.976707 -2.336841 N311 6 P 1 1 0.750000000 1.00000000 H 1 3.184499 0.315014 0.633279 N311 6 P 1 1 0.750000000 1.00000000 H 1 -1.827949 4.275250 -2.636895 N311 6 P 1 1 0.750000000 1.00000000 H 1 0.624491 -1.527913 -5.284234 N311 6 P 1 1 0.750000000 1.00000000 H 1 -1.102729 -4.249737 2.135041 N311 6 P 1 1 0.750000000 1.00000000 H 1 0.393750 -1.655200 0.865500 N311 6 P 1 1 0.750000000 1.00000000 H 1 1.844650 1.418200 2.311800 N311 6 P 1 1 0.750000000 1.00000000 $END $ECP Ta-CRENBL GEN 60 4 6 ----- G POTENTIAL ----- -0.45041099 2 0.97380000 -7.63836813 2 2.72210002 -43.87855530 2 7.14249992 -97.77507019 2 18.33259964 -287.56149292 2 63.04660034 -46.50049973 1 201.99899292 8 ----- S-G POTENTIAL ----- -40.60095978 2 2.10870004 126.83788300 2 2.46819997 -235.24430847 2 3.29310012 445.97167969 2 4.87939978 -389.18530273 2 7.62050009 355.67025757 2 12.02050018 28.51909828 1 35.52090073 6.77081203 0 30.82360077 8 ----- P-G POTENTIAL ----- -0.09473200 2 0.57340002 59.86339188 2 2.51550007 -192.32298279 2 3.03670001 388.45581055 2 4.18940020 -359.23678589 2 6.30660009 300.74194336 2 9.71700001 34.81594086 1 25.63400078 5.73217821 0 34.21419907 8 ----- D-G POTENTIAL ----- -0.03177600 2 0.37210000 37.44372940 2 1.78380001 -120.92505646 2 2.09549999 226.60716248 2 2.76589990 -243.61962891 2 3.95749998 210.83656311 2 5.68820000 53.84714890 1 15.65960026 6.98262882 0 43.08679962 8 ----- F-G POTENTIAL ----- 26.30927849 2 0.76929998 -63.06319427 2 0.85350001 55.48675537 2 1.00039995 -12.49588585 2 1.13390005 24.29885674 2 3.51349998 89.15798187 2 10.11849976 32.28345489 1 26.51479912 1.07911205 0 58.97980118 Ta-CRENBL Si-ECP NONE P-ECP NONE P-ECP NONE Si-ECP NONE Si-ECP NONE Si-ECP NONE Si-ECP NONE N-ECP NONE N-ECP NONE C-ECP NONE H-ECP NONE H-ECP NONE N-ECP NONE H-ECP NONE N-ECP NONE N-ECP NONE H-ECP NONE N-ECP NONE H-ECP NONE C-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE C-ECP NONE H-ECP NONE H-ECP NONE C-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE $END