%nprocshared=24
%mem=41GB
#p b3lyp opt freq genecp empiricaldispersion=gd3 nosymm scf=(maxcyc=512,xqc) int(grid=fine)

Opt freq

0 1
 N                 -1.72748000    1.35246800   -0.12938900
 N                  1.09910200    1.47808900    0.04727500
 N                  1.24130900   -1.37392200    0.00236300
 N                 -1.58706500   -1.51458400   -0.08966000
 C                 -3.07240500    1.08478600   -0.20303400
 C                 -3.79993200    2.29119500   -0.55594600
 C                 -2.88375700    3.28886000   -0.69217400
 C                 -1.58933900    2.72803400   -0.40312400
 C                 -0.40585700    3.43579900   -0.33965500
 C                  0.85163800    2.85379600   -0.03059800
 C                  2.02173800    3.57701900    0.28938700
 C                  3.01481400    2.64445400    0.55544900
 C                  2.43471900    1.36196600    0.35823300
 C                  3.14586000    0.12243500    0.45539500
 C                  2.58294300   -1.11619900    0.14126800
 C                  3.34451900   -2.33996100   -0.04402800
 C                  2.45179700   -3.33952900   -0.27736400
 C                  1.13435700   -2.75577700   -0.24661100
 C                 -0.04562700   -3.46608600   -0.30844600
 C                 -1.33502900   -2.89068500   -0.16396300
 C                 -2.54369500   -3.61204300   -0.05891000
 C                 -3.56018200   -2.67946200    0.10203900
 C                 -2.95353200   -1.39724300    0.02695600
 C                 -3.67287000   -0.15661700    0.02572400
 H                 -4.86839700    2.34402300   -0.72093300
 H                 -3.06473600    4.31634200   -0.97531500
 H                  2.10115200    4.65406600    0.33532800
 H                  4.04566600    2.83416900    0.82470800
 H                  4.42448400   -2.40781900   -0.01374200
 H                  2.66228700   -4.38517000   -0.45441900
 H                 -2.63882500   -4.68804500   -0.08928200
 H                 -4.62015400   -2.86949400    0.20866300
 Fe                -0.23178500   -0.01532700   -0.24856100
 C                 -5.15229300   -0.20915900    0.04489800
 C                 -5.96290900    0.24025000    1.12081400
 C                 -5.83347900   -0.66729700   -1.09985700
 C                 -7.35335600    0.37697000    0.97434900
 C                 -7.21254200   -0.57164300   -1.24229700
 H                 -5.21893700   -1.05107100   -1.90808900
 C                 -7.97283400   -0.01307300   -0.20798400
 H                 -7.97958200    0.78702900    1.75571500
 H                 -7.69014300   -0.88863800   -2.16497300
 H                 -9.04625200    0.11413300   -0.31278800
 C                  4.60649300    0.17434600    0.70513400
 C                  5.45532900    0.60027900   -0.33423800
 C                  5.24025500   -0.23847800    1.90562600
 C                  6.84075900    0.51395200   -0.25720900
 H                  4.97265500    0.95480200   -1.23943200
 C                  6.63672300   -0.36267200    1.98347000
 C                  7.43190600   -0.00185100    0.90031800
 H                  7.45498300    0.80900200   -1.10310300
 H                  7.13523500   -0.74154900    2.86574500
 H                  8.50931200   -0.11883100    0.97011200
 C                 -0.42937900    4.90719500   -0.57573300
 C                  0.33584600    5.46699300   -1.61100200
 C                 -1.19013500    5.76980400    0.22862800
 C                  0.33362800    6.84201300   -1.86031800
 H                  0.94251300    4.80625500   -2.22388700
 C                 -1.19832900    7.14601300   -0.00907500
 H                 -1.77280700    5.34882600    1.04269700
 C                 -0.44039000    7.68333000   -1.04773000
 H                 -1.79199500    7.80140100    0.62357400
 H                 -0.43787800    8.75567700   -1.22849300
 C                  0.03904500   -4.94538400   -0.49394100
 C                 -0.30342000   -5.82755800    0.54216300
 C                  0.48327400   -5.48381100   -1.70888800
 C                 -0.20141600   -7.20776600    0.36412500
 H                 -0.65331800   -5.41779800    1.48520000
 C                  0.59245800   -6.86641700   -1.89865200
 H                  0.75365500   -4.80436500   -2.51292700
 C                  0.24772500   -7.72821100   -0.85009500
 H                 -0.46744300   -7.88030600    1.17594000
 H                  0.33575800   -8.80345700   -0.98738800
 C                 -6.39739500    0.71990000    3.55078200
 H                 -6.90769000    1.66235000    3.35283200
 H                 -7.10510800   -0.10808300    3.55257900
 H                 -5.89399000    0.77625400    4.51645600
 C                 -4.41632600    1.68123300    2.53907400
 H                 -3.49715600    1.43209800    2.01757700
 H                 -4.90298300    2.51320700    2.03215600
 H                 -4.21954500    1.92160300    3.58707500
 C                 -4.57332100   -0.75738400    2.92625000
 H                 -5.27527200   -1.59019100    2.96730200
 H                 -3.79704600   -0.95884800    2.19131500
 H                 -4.14020700   -0.56228900    3.91012000
 C                  3.60837200    0.79931000    3.46641500
 H                  4.30830700    1.62534100    3.59259900
 H                  2.94755500    0.99801600    2.62557700
 H                  3.03674100    0.62881800    4.38170600
 C                  5.28836600   -0.70043600    4.37865600
 H                  5.81985300   -1.64436300    4.25856800
 H                  5.98997800    0.12448500    4.49644800
 H                  4.63910100   -0.75811400    5.25281600
 C                  3.47088300   -1.64043300    3.08331800
 H                  2.65947600   -1.39066700    2.40661000
 H                  4.02036200   -2.49319000    2.68756400
 H                  3.09418800   -1.84969300    4.08775900
 N                 -5.34674400    0.48312800    2.49909400
 N                  4.41683100   -0.45732700    3.17623400
 C                  1.10457100   -7.41622000   -3.20465400
 H                  0.61660200   -8.36391800   -3.45047600
 H                  0.93258200   -6.70802700   -4.01944700
 S                  2.93676400   -7.71765900   -3.05874100
 H                  3.13031300   -8.15713200   -4.32375400
 C                  1.17783000    7.41573800   -2.96880000
 H                  1.39145700    6.65810600   -3.72722800
 H                  0.67674400    8.26278600   -3.44671300
 S                  2.79180100    8.01470600   -2.25743400
 H                  3.32147700    8.46525100   -3.41837000
 C                 -0.15796200   -0.01225400   -1.97612900
 O                 -0.10680900   -0.01191800   -3.13037800

-C -H -N -S -O 0
6-31G(d)
****
Fe 0
LanL2DZ
****

Fe
LanL2DZ



