%chk=Urani.chk
%nprocshared=12
%mem=20GB
#p opt=(noeigentest) freq=noraman b3lyp/gen scrf=(smd,solvent=Pyridine) pseudo=read nosymm

UraniumTest

0 1
 U         1.799346    0.944648    0.032609     
 H         0.983977   -1.866832   -0.251083     
 O         3.420009    2.977109    0.044253     
 O        -0.560210    1.077670    0.144734     
 O         4.391405    1.031263   -0.013738     
 H        -3.223677    1.763605    1.685748     
 H        -3.416499    0.978089   -2.386858     
 O         5.628972    2.860971    0.072538     
 N         4.523758    2.312283    0.034388     
 O         1.757614    1.076708   -1.779955     
 O         1.970672    0.906185    1.841925  
 H        -0.334532    7.125256    0.573523
 H         5.687482   -4.285487   -0.843069
 N         3.251502   -1.291340   -0.362009
 C         3.629869   -2.055135    0.686506
 C         3.742995   -1.597724   -1.582336
 C         4.500570   -3.135396    0.556701
 C         4.613427   -2.664939   -1.796814
 C         5.002893   -3.447407   -0.708229
 H         3.217307   -1.782288    1.658723
 H         3.423079   -0.958431   -2.405718
 H         4.977670   -2.869496   -2.803166
 H         4.778109   -3.713771    1.437471
 N         0.840420    3.434789    0.211368
 C         0.511555    3.944314    1.418761
 C         0.748064    4.242991   -0.866946
 C         0.089320    5.261026    1.590327
 C         0.325111    5.568512   -0.780577
 C        -0.006593    6.090285    0.471127
 H         0.595646    3.266189    2.268429
 H         1.026707    3.804546   -1.825960
 H         0.265116    6.174824   -1.683842
 H        -0.157189    5.622280    2.588396
 U        -1.802655   -0.946326    0.036928
 O        -3.420039   -2.979538    0.028780
 C        -4.606385    2.680779   -1.766339
 O        -4.394248   -1.035109   -0.032762
 C        -4.998839    3.453291   -0.671741
 N        -4.524754   -2.316576   -0.004499
 O        -5.628583   -2.869091   -0.009669
 H        -4.780057    3.700915    1.476602
 H        -4.967162    2.895407   -2.771882
 O        -1.762747   -1.070254   -1.776100
 O        -1.974829   -0.913446    1.846161
 H        -5.681608    4.293724   -0.800799
 H         0.371117   -7.111731    0.620985
 N        -0.839717   -3.435024    0.235667
 C        -0.506946   -3.933918    1.446131
 C        -0.739862   -4.249423   -0.837386
 C        -0.071837   -5.245434    1.626293
 C        -0.304260   -5.570219   -0.742432
 C         0.032638   -6.080797    0.512546
 H        -0.597017   -3.251201    2.291524
 H        -1.023781   -3.820745   -1.799279
 H        -0.238000   -6.181908   -1.641706
 H         0.177649   -5.597421    2.626954
 N        -3.251401    1.292126   -0.339582
 C        -3.632721    2.046316    0.714859
 C        -3.738028    1.610620   -1.558828
 C        -4.501172    3.129162    0.591977
 O         0.558221   -1.078852    0.127649
 H        -0.987244    1.868387   -0.226592
 
O,N,C,H
6-31+G* 
****
U 
SDD
****

U     0
U-ECP     5     60
h-ul potential
  1
2      1.000000000            0.000000000
s-ul potential
  1
2     16.414038690          536.516627780
p-ul potential
  1
2      9.060556060          169.544924650
d-ul potential
  1
2      8.831831980          142.615598370
f-ul potential
  1
2      7.018516290           60.393076020
g-ul potential
  1
2     12.804088440          -60.129989580




