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

Single point

0 3
 N                 -1.80408500    1.28571600   -0.38965400
 N                  0.99506400    1.46518600   -0.12566800
 N                  1.19512600   -1.38401700   -0.18632500
 N                 -1.62102000   -1.56697100   -0.24532600
 C                 -3.11868500    0.95803500   -0.65544800
 C                 -3.80691100    2.06256400   -1.19215100
 C                 -2.89823700    3.12782500   -1.21706800
 C                 -1.68233600    2.63894900   -0.70387000
 C                 -0.50505500    3.41083600   -0.45124200
 C                  0.70154700    2.83980000   -0.11104900
 C                  1.87292900    3.57556600    0.31995400
 C                  2.86920100    2.67742400    0.52168600
 C                  2.34085000    1.36758000    0.17823600
 C                  3.08055400    0.20161500    0.15399200
 C                  2.54017200   -1.07268100   -0.22768800
 C                  3.30264700   -2.21498700   -0.54572800
 C                  2.40496600   -3.28237200   -0.65082600
 C                  1.11810500   -2.75699400   -0.42408200
 C                 -0.08896600   -3.51309000   -0.30842500
 C                 -1.33057400   -2.93919700   -0.16135200
 C                 -2.55906500   -3.67787500    0.04519400
 C                 -3.57412600   -2.77990800    0.09419300
 C                 -2.99719100   -1.46945300   -0.16168800
 C                 -3.72184100   -0.29816900   -0.29403600
 H                 -4.84229700    2.06254000   -1.50925300
 H                 -3.06988400    4.13401500   -1.57357800
 H                  1.91668900    4.64758500    0.45186900
 H                  3.88588300    2.87765300    0.83313900
 H                  4.37692700   -2.23626800   -0.68012700
 H                  2.63942000   -4.31603800   -0.86260200
 H                 -2.62576100   -4.75356200    0.12980600
 H                 -4.62905000   -2.98181500    0.22357500
 Fe                -0.31020900   -0.05051700   -0.22609300
 C                 -5.15281400   -0.26509700    0.05260100
 C                 -5.69945400    0.42947100    1.16719300
 C                 -6.08864700   -0.91055800   -0.78817500
 C                 -7.08283700    0.60026100    1.30269400
 C                 -7.46138600   -0.80241200   -0.61808200
 H                 -5.68128700   -1.46477900   -1.62783100
 C                 -7.96678300   -0.00717700    0.41482700
 H                 -7.50657400    1.20091800    2.09810200
 H                 -8.13631600   -1.29582900   -1.31200300
 H                 -9.03537900    0.13911800    0.53827600
 C                  4.48248900    0.21144500    0.61297800
 C                  5.45742200    0.83136500   -0.20078300
 C                  4.96279600   -0.42095000    1.78771800
 C                  6.81797200    0.76008300    0.06357300
 H                  5.09221000    1.33218200   -1.09168900
 C                  6.33746300   -0.55600300    2.02277100
 C                  7.26652500    0.02764400    1.16615900
 H                  7.52888600    1.23233700   -0.60857900
 H                  6.71641500   -1.11536500    2.86991000
 H                  8.32706000   -0.09038500    1.36609800
 C                 -0.61258800    4.89179400   -0.53482500
 C                  0.24133700    5.63046700   -1.36941100
 C                 -1.56990200    5.59826500    0.21548600
 C                  0.16632800    7.02541000   -1.45025200
 H                  0.97592700    5.09629600   -1.96575600
 C                 -1.65455200    6.98737400    0.14370100
 H                 -2.24662100    5.04017600    0.85567600
 C                 -0.78761800    7.70446800   -0.68323400
 H                 -2.39552400    7.51658000    0.73814400
 H                 -0.84972300    8.78885500   -0.73615700
 C                  0.03230400   -4.99978400   -0.31519500
 C                 -0.23932400   -5.75947800    0.83333500
 C                  0.43629900   -5.67652800   -1.47588400
 C                 -0.12358500   -7.15087900    0.81489800
 H                 -0.54994100   -5.24577000    1.73893900
 C                  0.56370600   -7.06872500   -1.50516900
 H                  0.65608700   -5.09611700   -2.36801500
 C                  0.28073600   -7.80622800   -0.34721400
 H                 -0.34405200   -7.72496100    1.71165700
 H                  0.38271100   -8.88879300   -0.36095900
 C                 -5.51276900    0.91996400    3.60443600
 H                 -6.41107100    1.53077200    3.62908800
 H                 -5.76343100   -0.12723100    3.77546100
 H                 -4.82707900    1.27994500    4.37185900
 C                 -4.56829800    2.50475100    1.98590800
 H                 -4.08533500    2.59442500    1.01139200
 H                 -5.53217500    3.01608800    1.97392100
 H                 -3.93219700    2.90295100    2.78018200
 C                 -3.47490100    0.33797900    2.45049200
 H                 -3.63412300   -0.73890000    2.43770800
 H                 -2.78243200    0.62772400    1.66476700
 H                 -3.09181300    0.66330000    3.41990200
 C                  2.61958200   -0.43565100    2.86400000
 H                  2.67970600    0.65004000    2.81326200
 H                  2.04572500   -0.81832900    2.02495800
 H                  2.16684500   -0.75749500    3.80427100
 C                  4.58612200   -0.70847800    4.22948400
 H                  5.53623000   -1.21241400    4.38282800
 H                  4.71465100    0.37048400    4.31982200
 H                  3.87278000   -1.07223700    4.96976900
 C                  3.93547100   -2.51123900    2.68178400
 H                  3.52980800   -2.71298400    1.68715500
 H                  4.93711500   -2.93328700    2.77400800
 H                  3.28008000   -2.90752000    3.46117100
 N                 -4.82233000    1.03699700    2.26513300
 N                  4.03447500   -1.00958700    2.85432400
 C                  1.02640800   -7.76314300   -2.75995000
 H                  0.53064800   -8.73094200   -2.88007800
 H                  0.82278300   -7.14982200   -3.64161400
 S                  2.86264300   -8.05260800   -2.64889500
 H                  3.00603400   -8.64718600   -3.85589800
 C                  1.12089900    7.78502900   -2.33472300
 H                  1.45475800    7.16467600   -3.17078400
 H                  0.65373900    8.69118300   -2.73098300
 S                  2.61171900    8.27941700   -1.33349800
 H                  3.28843800    8.88374900   -2.33747900
 C                  1.52471500    0.81471800   -3.09689000
 O                  2.63906100    1.00984200   -2.95737800

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

-Fe -Cu
LanL2DZ




