%nprocshared=12
%mem=22GB
#p b3lyp genecp empiricaldispersion=gd3 nosymm scf=maxcyc=512

Single point

0 1
 N                 -1.41755700    1.55473300   -0.58360500
 N                  1.35532800    1.21460100   -0.33895100
 N                  0.96195200   -1.59505200   -0.33567600
 N                 -1.82992500   -1.25806400   -0.41886400
 C                 -2.78408000    1.48997900   -0.72523500
 C                 -3.27822600    2.67362400   -1.30967100
 C                 -2.18640500    3.52794300   -1.46919100
 C                 -1.05038400    2.84028000   -0.99365100
 C                  0.26211700    3.37762400   -0.83869300
 C                  1.34058100    2.61243300   -0.44778500
 C                  2.62092900    3.13717600   -0.02227700
 C                  3.39492200    2.08403000    0.34748900
 C                  2.62232400    0.88080000    0.09432800
 C                  3.06916600   -0.42141900    0.26378900
 C                  2.33401000   -1.55250500   -0.23228600
 C                  2.89332200   -2.81456500   -0.52671700
 C                  1.82732200   -3.68308700   -0.75072800
 C                  0.64249700   -2.92576700   -0.62008100
 C                 -0.68470500   -3.44216300   -0.61925900
 C                 -1.80543200   -2.66056800   -0.44719800
 C                 -3.14894600   -3.16182700   -0.26399900
 C                 -3.96415800   -2.09251100   -0.06937100
 C                 -3.14822500   -0.90275300   -0.23459700
 C                 -3.60286300    0.41206000   -0.22978500
 H                 -4.31321600    2.85773900   -1.56725100
 H                 -2.18138600    4.52207400   -1.89405600
 H                  2.88538300    4.18525900   -0.00376400
 H                  4.41341700    2.10537700    0.71216600
 H                  3.95164800   -3.03931500   -0.55416400
 H                  1.87635400   -4.73656300   -0.98793500
 H                 -3.42657300   -4.20644100   -0.28292300
 H                 -5.03200100   -2.09729000    0.10233400
 Fe                -0.24608400   -0.01206200   -0.18718000
 C                 -4.98300900    0.76018700    0.14610400
 C                 -5.33942900    1.60298100    1.24363500
 C                 -6.05881200    0.30615000   -0.65246100
 C                 -6.65388300    2.05181700    1.40970300
 C                 -7.37163800    0.71126400   -0.45993600
 H                 -5.80428700   -0.34336100   -1.48387900
 C                 -7.67025400    1.62094000    0.55837900
 H                 -6.93009400    2.73472900    2.20166200
 H                 -8.15340000    0.35565000   -1.12563000
 H                 -8.68091000    1.98984900    0.70284700
 C                  4.38416900   -0.70844200    0.87405800
 C                  5.55727600   -0.38334900    0.15962100
 C                  4.57548300   -1.36100700    2.12613900
 C                  6.82874000   -0.74328200    0.58780800
 H                  5.42127000    0.13110300   -0.78633300
 C                  5.84900000   -1.76371500    2.54038700
 C                  6.97453200   -1.46987200    1.77050400
 H                  7.69766700   -0.49198600   -0.01402300
 H                  6.00887100   -2.30374000    3.46358900
 H                  7.95192700   -1.80078700    2.10776300
 C                  0.45434100    4.83787100   -1.04721900
 C                  1.43137400    5.30876700   -1.93850400
 C                 -0.32019000    5.78726400   -0.35725300
 C                  1.65054400    6.67690000   -2.13383600
 H                  2.02888800    4.58440700   -2.48511600
 C                 -0.11188700    7.15247000   -0.54415300
 H                 -1.08723600    5.43777200    0.32698100
 C                  0.87282300    7.60111300   -1.42652500
 H                 -0.71454600    7.87230000    0.00439700
 H                  1.03966000    8.66633600   -1.56799100
 C                 -0.83827300   -4.92016900   -0.75114600
 C                 -1.29978500   -5.70742400    0.31456100
 C                 -0.50260200   -5.55970100   -1.95351400
 C                 -1.43737100   -7.08993600    0.17313800
 H                 -1.55558800   -5.22277600    1.25257800
 C                 -0.63187500   -6.94355200   -2.10607600
 H                 -0.13052300   -4.95763500   -2.77819200
 C                 -1.10257100   -7.70890300   -1.03000600
 H                 -1.80132700   -7.68616000    1.00629800
 H                 -1.19886300   -8.78655700   -1.13899400
 C                 -4.97188800    2.59038900    3.52769400
 H                 -5.35916100    3.57504100    3.26704800
 H                 -5.77204400    1.94312200    3.88496000
 H                 -4.20907800    2.69556900    4.29966800
 C                 -3.25615900    2.96108800    1.85626900
 H                 -2.50662100    2.44278300    1.26580900
 H                 -3.73764700    3.72056300    1.24416600
 H                 -2.80163000    3.39791200    2.74817300
 C                 -3.62482000    0.71159700    2.82157300
 H                 -4.37915800    0.07275700    3.28238800
 H                 -3.17140600    0.21180900    1.96967100
 H                 -2.85832300    1.00429600    3.54029000
 C                  2.76374700   -0.19238900    3.36369100
 H                  3.50953300    0.44952300    3.83372300
 H                  2.44453400    0.22554900    2.41307600
 H                  1.90099400   -0.34468900    4.01328100
 C                  3.86375400   -2.06344500    4.43712100
 H                  4.23451900   -3.08215900    4.32427100
 H                  4.63745800   -1.41281400    4.84285200
 H                  2.99972300   -2.06297100    5.10194000
 C                  2.34164100   -2.51591900    2.60964200
 H                  1.73147300   -2.03609200    1.85167100
 H                  2.83414400   -3.38387700    2.17632600
 H                  1.72881300   -2.79218400    3.47008100
 N                 -4.31677100    1.96868800    2.32316100
 N                  3.40809600   -1.54297400    3.10077400
 C                 -0.24298200   -7.60593800   -3.40257300
 H                 -0.90443400   -8.44790000   -3.62722700
 H                 -0.28424500   -6.89392900   -4.23099800
 S                  1.49894900   -8.24817700   -3.25771700
 H                  1.58600800   -8.75854300   -4.50780300
 C                  2.73176300    7.14421800   -3.07367700
 H                  2.91598500    6.40257300   -3.85546000
 H                  2.46087900    8.09403600   -3.54358300
 S                  4.30591700    7.38968000   -2.10912700
 H                  5.08088000    7.76199800   -3.15407400
 C                 -0.33931200    0.03735800    1.50376200
 O                 -0.40317800    0.06697200    2.66888400

-C -H -N -S -O 0
6-311+G(d,p)
****
-Fe -Cu 0
LanL2DZ
****

-Fe -Cu
LanL2DZ




