%nprocshared=2
%mem=3600MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3047046.cx1/rwf

# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9

transMo(CO)4(PCl3) optimisation

0 1
 Mo                 0.00000000    0.00000000    0.00013400
 C                  0.00000000    0.00000000    2.10873800
 C                  0.00000000    0.00000000   -2.10846700
 C                  2.01443100    0.62320800    0.00009200
 O                  3.15435300    0.97235200    0.00006200
 O                  0.00000000    0.00000000   -3.30060600
 O                  0.00000000    0.00000000    3.30087500
 P                 -0.70000400    2.38006400    0.00003800
 Cl                 0.04064168    3.80674959   -1.98050462
 Cl                -0.05144399    3.78530763    1.61919614
 Cl                -3.02521900    2.98844200   -0.00359100
 P                  0.70000400   -2.38006400    0.00003800
 Cl                 1.94220283   -3.25671451    1.62268634
 Cl                 1.95119295   -3.23869637   -1.97596671
 Cl                -1.03754931   -4.14875255   -0.07396419
 C                 -2.01443100   -0.62320800    0.00009200
 O                 -3.15435300   -0.97235200    0.00006200

 1 2 1.0 3 1.0 4 1.0 16 1.0
 2 7 2.0
 3 6 2.0
 4 5 2.0
 5
 6
 7
 8
 9
 10
 11
 12
 13
 14
 15
 16 17 2.0
 17