%chk=fe4co4_Na_H2O.chk
%mem=24000MB
%nprocshared=14
#p opt pbepbe/gen SCF=(DIRECT,CONVER=6,XQC,FERMI) nosymm nofmm Pop=(Full) 5D 7F cphf(conver=7) freq INT=(Acc2E=11,Grid=Ultrafine) SCFCYC=500 EmpiricalDispersion=GD3 Density=current Prop=EFG scrf=(SMD,solvent=water)

Title

-3 1
 Fe                -1.21767800   -1.18622700   -3.95796500
 Fe                -3.31563600    1.66758200    2.04588600
 Fe                 1.37492600   -3.59899400    1.99990300
 Fe                 3.19486000    2.78455700   -0.12422600
 N                 -1.20572300    1.63038300   -2.79191700
 N                 -2.10373600    2.74144200   -0.53675900
 N                 -2.48994700   -2.24589300   -1.39893400
 N                 -3.17699400   -1.16587000    0.93513700
 N                 -0.53317900    1.21571000    3.20273400
 N                  1.57581800   -1.55523500   -2.79584300
 N                 -1.41668800   -3.18335800    0.84733300
 N                  0.41112200    3.16146700   -1.30380600
 N                  1.20701200   -0.81316800    3.22392800
 N                  2.63917900   -2.43207600   -0.51670300
 N                  3.23604500    0.01503900   -1.39782300
 N                  1.97934800    1.60854700    2.41137200
 N                  4.39285800    4.04304600   -2.68907000
 N                  3.11643500    5.56672200    1.23496800
 N                  6.04827500    2.29908700    0.97870400
 N                 -3.39276300    4.55833900    3.15694800
 N                 -6.16012400    2.01809800    0.86884100
 N                 -4.52310600    0.59067000    4.68866300
 N                  1.57644400   -6.40184100    0.69659900
 N                  4.16115100   -3.94974400    3.30684800
 N                  0.03853900   -4.83710800    4.50430200
 N                 -1.22416800   -4.07057200   -5.08838300
 N                  0.08422500   -0.16113200   -6.57638500
 N                 -4.03775900   -0.66546900   -5.12986900
 C                 -1.21792100    0.54623700   -3.25197100
 C                 -1.99698200   -1.83312900   -2.38523700
 C                 -2.57148500    2.32770900    0.46158400
 C                 -3.24646000   -0.06890400    1.35764200
 C                 -1.60523100    1.41116900    2.75669800
 C                  0.49268300   -1.43859700   -3.24323900
 C                  1.48327300    3.03510900   -0.83356800
 C                 -0.33029900   -3.35495000    1.26845600
 C                  1.26860800   -1.89298600    2.75819200
 C                  3.23321000    1.08731300   -0.91071000
 C                  2.45424800    2.05488200    1.43068200
 C                  2.15826300   -2.87574200    0.46235900
 C                  3.14699400    4.50836700    0.70473300
 C                  3.94250400    3.56172900   -1.70526400
 C                  4.95738300    2.49644300    0.56258800
 C                 -0.41869100   -0.55275700   -5.57855900
 C                 -1.21953000   -2.96501900   -4.66432900
 C                 -2.95894700   -0.87480400   -4.68881900
 C                 -3.36934600    3.44928000    2.74294200
 C                 -5.07381300    1.89008700    1.32218500
 C                 -4.07170800    1.00533400    3.67555100
 C                  3.09780900   -3.82438800    2.80112000
 C                  1.50058000   -5.33568800    1.20615500
 C                  0.55818400   -4.36509800    3.55073500
 Co                -1.28143400    3.39249200   -2.10979700
 N                 -3.05405800    3.68790000   -3.02225800
 N                 -1.42509900    5.28527400   -1.43491900
 N                 -0.41674100    4.15420900   -3.76370300
 C                 -4.09586500    2.67539200   -2.69590800
 C                 -3.55603200    5.06214400   -2.64728900
 C                 -2.72630200    3.60385900   -4.48177900
 C                 -2.90155500    5.52587900   -1.36536700
 C                 -0.75882800    6.19898900   -2.43650200
 C                 -0.83148100    5.51122300   -0.08826000
 C                  0.62394400    3.28126100   -4.37594200
 C                  0.22383600    5.41965200   -3.28209800
 C                 -1.49860700    4.43595500   -4.77991100
 H                 -4.96536200    2.84188000   -3.35091800
 H                 -3.69873000    1.66820200   -2.85744500
 H                 -4.40073900    2.78464600   -1.65073900
 H                 -3.34830300    5.74926800   -3.47487700
 H                 -4.64670000    5.03029200   -2.52373900
 H                 -2.54897700    2.54667300   -4.71149200
 H                 -3.58672400    3.95064300   -5.07616300
 H                 -3.27729800    4.95939600   -0.50452800
 H                 -3.09595900    6.59639000   -1.19162100
 H                 -1.53153900    6.67100700   -3.05341300
 H                 -0.24085100    7.00634100   -1.90226400
 H                 -1.10455800    6.52273700    0.25096200
 H                 -1.21883600    4.76926300    0.61781600
 H                  0.25785100    5.42761200   -0.14541800
 H                  1.14304400    3.85139500   -5.16233900
 H                  1.34323600    2.96883800   -3.61216700
 H                  0.15054100    2.40015900   -4.81873400
 H                  1.10544600    5.13196600   -2.69672600
 H                  0.55722500    6.01819000   -4.14508200
 H                 -1.72826200    5.50744900   -4.76548200
 H                 -1.12139700    4.20368300   -5.78488200
 Co                 1.16637700    0.92177700    3.97273700
 N                  2.94596600    0.60793000    4.86395700
 N                  1.18113600    2.75108800    4.81870100
 N                  0.30823400    0.25326100    5.66911800
 C                  4.03237700    0.17707700    3.94134300
 C                  3.36012900    1.88101100    5.56295700
 C                  2.66877400   -0.49295600    5.84154600
 C                  2.63753300    3.06715700    4.96508600
 C                  0.49800400    2.65688000    6.16208800
 C                  0.53351300    3.81721500    4.00590000
 C                 -0.66550900   -0.85768900    5.47450900
 C                 -0.41558000    1.45249600    6.20018400
 C                  1.40219700   -0.19150900    6.61176200
 H                  4.91188000   -0.10767400    4.53980700
 H                  3.69686700   -0.68075100    3.34998900
 H                  4.29711000    1.00125300    3.27194600
 H                  3.14737700    1.78348900    6.63336600
 H                  4.44595600    2.01167300    5.46478400
 H                  2.56553900   -1.41760700    5.26100000
 H                  3.52519900   -0.60457600    6.52586200
 H                  3.01809100    3.29788600    3.96275400
 H                  2.76083200    3.95917900    5.60016500
 H                  1.26404100    2.60039900    6.94366400
 H                 -0.07783000    3.57453500    6.34223900
 H                  0.75085800    4.79272700    4.46852700
 H                  0.92943800    3.79611400    2.98539100
 H                 -0.54850100    3.65805500    3.98144900
 H                 -1.18598800   -1.03918800    6.42789200
 H                 -1.39395700   -0.57970500    4.70588400
 H                 -0.13550800   -1.76464400    5.16831000
 H                 -1.29591100    1.60508500    5.56431200
 H                 -0.75687500    1.25369900    7.22887500
 H                  1.56372300    0.59422800    7.35896500
 H                  1.07051600   -1.08637400    7.15511900
 Co                -3.18267200   -2.91634200    0.22562800
 N                 -3.27921600   -4.77731300   -0.54099500
 N                 -3.92997800   -3.68754300    1.93159500
 N                 -5.09029800   -2.67821200   -0.38304000
 C                 -2.00112200   -5.28253100   -1.11339400
 C                 -3.74696600   -5.71510300    0.54710800
 C                 -4.29046500   -4.65730400   -1.63882400
 C                 -3.47429500   -5.11427900    1.90830100
 C                 -5.43668400   -3.58818900    1.87894800
 C                 -3.43416800   -3.03651700    3.17594100
 C                 -5.31881000   -1.48670100   -1.24546300
 C                 -5.85817000   -2.52035100    0.89300800
 C                 -5.50936400   -3.92108200   -1.13116800
 H                 -2.20125000   -6.22830900   -1.64096800
 H                 -1.59447400   -4.54841000   -1.81676800
 H                 -1.28052300   -5.45928100   -0.30925900
 H                 -4.81473100   -5.91816000    0.40683400
 H                 -3.22443100   -6.67568100    0.44715400
 H                 -3.81043100   -4.10568800   -2.45662400
 H                 -4.56281800   -5.66018500   -2.00496700
 H                 -2.40050600   -5.11263600    2.13104400
 H                 -3.99328500   -5.68294200    2.69658700
 H                 -5.84500400   -4.56845300    1.60876500
 H                 -5.81845300   -3.34923000    2.88043200
 H                 -3.77419800   -3.62701000    4.04123900
 H                 -2.34015200   -2.99752600    3.16508300
 H                 -3.83756100   -2.02204000    3.24759200
 H                 -6.40219100   -1.36856600   -1.40415500
 H                 -4.91793700   -0.59227500   -0.75818500
 H                 -4.82205100   -1.63053600   -2.20984600
 H                 -5.63768500   -1.51825700    1.27990400
 H                 -6.93870700   -2.58411400    0.68684900
 H                 -6.10957100   -4.55078200   -0.46508300
 H                 -6.15789100   -3.63865600   -1.97100200
 Co                 3.33554600   -1.72711000   -2.12628900
 N                  5.23697300   -1.91211200   -1.48219800
 N                  3.52648900   -3.58135000   -2.89550300
 N                  4.09509000   -1.03782500   -3.86096800
 C                  5.42387500   -1.66408700   -0.02602700
 C                  5.71922300   -3.30345500   -1.81753800
 C                  5.98327900   -0.87008600   -2.25693000
 C                  4.54232200   -4.23258100   -2.00832600
 C                  4.02683600   -3.45728100   -4.31518700
 C                  2.27903900   -4.39348600   -2.88176800
 C                  3.55094900    0.27931800   -4.29751900
 C                  3.70824300   -2.08343900   -4.86159000
 C                  5.59632100   -0.93982800   -3.71781300
 H                  6.50325800   -1.64033100    0.19142300
 H                  4.97286600   -0.70505300    0.24681300
 H                  4.95195500   -2.46721300    0.54855800
 H                  6.33938300   -3.25525400   -2.71924400
 H                  6.36374200   -3.66872900   -1.00706700
 H                  5.71730500    0.10197700   -1.82532300
 H                  7.06773100   -1.02171300   -2.13404700
 H                  4.04576600   -4.44449000   -1.05340600
 H                  4.86584500   -5.18705900   -2.45384000
 H                  5.10482700   -3.65380100   -4.33157400
 H                  3.55233400   -4.22885600   -4.93587800
 H                  2.53125000   -5.42949900   -3.15758100
 H                  1.83750900   -4.37645600   -1.88036800
 H                  1.56497900   -3.98741200   -3.60432900
 H                  3.90468800    0.48184800   -5.32063400
 H                  2.45670600    0.25135000   -4.28601800
 H                  3.90717400    1.06564100   -3.62567500
 H                  2.63257100   -1.97146300   -5.04307200
 H                  4.24179700   -1.90555800   -5.80905700
 H                  6.05572700   -1.80381100   -4.21172600
 H                  5.95303800   -0.04458000   -4.24414600
 H                 -0.69991086    1.66636806    1.18263926
 H                 -1.10572174    0.33240623    1.80917704
 O                 -0.36299797    0.76949046    1.35920651
 Na                 0.53772815   -0.25059968   -0.18730846

H     0
S    3   1.00
     13.0107010              0.19682158D-01
      1.9622572              0.13796524
      0.44453796             0.47831935
S    1   1.00
      0.12194962             1.0000000
P    1   1.00
      0.8000000              1.0000000
****
C     0
S    5   1.00
   1238.4016938              0.54568832082D-02
    186.29004992             0.40638409211D-01
     42.251176346            0.18025593888
     11.676557932            0.46315121755
      3.5930506482           0.44087173314
S    1   1.00
      0.40245147363          1.0000000
S    1   1.00
      0.13090182668          1.0000000
P    3   1.00
      9.4680970621           0.38387871728D-01
      2.0103545142           0.21117025112
      0.54771004707          0.51328172114
P    1   1.00
      0.15268613795          1.0000000
D    1   1.00
      0.8000000              1.0000000
****
N     0
S    5   1.00
   1712.8415853             -0.53934125305D-02
    257.64812677            -0.40221581118D-01
     58.458245853           -0.17931144990
     16.198367905           -0.46376317823
      5.0052600809          -0.44171422662
S    1   1.00
      0.58731856571          1.0000000
S    1   1.00
      0.18764592253          1.0000000
P    3   1.00
     13.571470233           -0.40072398852D-01
      2.9257372874          -0.21807045028
      0.79927750754         -0.51294466049
P    1   1.00
      0.21954348034          1.0000000
D    1   1.00
      1.0000000              1.0000000
****
O     0
S    5   1.00
   2266.1767785             -0.53431809926D-02
    340.87010191            -0.39890039230D-01
     77.363135167           -0.17853911985
     21.479644940           -0.46427684959
      6.6589433124          -0.44309745172
S    1   1.00
      0.80975975668          1.0000000
S    1   1.00
      0.25530772234          1.0000000
P    3   1.00
     17.721504317            0.43394573193D-01
      3.8635505440           0.23094120765
      1.0480920883           0.51375311064
P    1   1.00
      0.27641544411          1.0000000
D    1   1.00
      1.2000000              1.0000000
****
Na     0
S    5   1.00
   4098.2003908             -0.58535911879D-02
    616.49374031            -0.43647161872D-01
    139.96644001            -0.19431465884
     39.073441051           -0.48685065731
     11.929847205           -0.41881705137
S    3   1.00
     20.659966030            0.85949689854D-01
      1.9838860978          -0.56359144041
      0.64836323942         -0.51954009048
S    1   1.00
      0.52443967404D-01      1.0000000
S    1   1.00
      0.28048160742D-01      1.0000000
P    5   1.00
     75.401862017            0.154353625324D-01
     17.274818978            0.997382931840D-01
      5.1842347425           0.312095939659
      1.6601211973           0.492956748074
      0.51232528958          0.324203983180
P    1   1.00
      0.0520000              1.0000000
D    1   1.00
      0.1310000              1.0000000
****
Fe     0
S    6   1.00
  60923.6406430              0.14302254466D-02
   9147.8893982              0.10958790038D-01
   2081.3505927              0.54332554248D-01
    587.55977067             0.18884995009
    191.09043990             0.38253069946
     65.732730112            0.29308335984
S    3   1.00
    127.25891928            -0.10964564925
     14.830913010            0.64387631332
      6.0653307408           0.45472347323
S    3   1.00
     10.449943710           -0.22539639952
      1.7245228003           0.72164398156
      0.71772177325          0.44985492922
S    1   1.00
      0.91449828308D-01      1.0000000
S    1   1.00
      0.33706691021D-01      1.0000000
P    5   1.00
    773.43750995             0.94325735144D-02
    182.15149714             0.70029620575D-01
     57.547272758            0.26993651996
     20.614988935            0.52700011047
      7.6348557890           0.34284148028
P    3   1.00
      3.8719327990           0.33974402988
      1.4924724132           0.56842594005
      0.56061284958          0.23649365839
P    1   1.00
      0.1349150              1.0000000
D    4   1.00
     38.968133419            0.27879664382D-01
     10.800067078            0.14858319982
      3.6136457999           0.36905479496
      1.2129967888           0.47745100883
D    1   1.00
      0.36524393170           .31418142304
F    1   1.00
      1.5980000              1.0000000
****
Co     0
S    6   1.00
  65902.2082570              0.14284614936D-02
   9895.3896027              0.10946072783D-01
   2251.4305789              0.54285953890D-01
    635.61097084             0.18885179079
    206.78820681             0.38301634994
     71.179242971            0.29443551266
S    3   1.00
    137.77268040            -0.10990221736
     16.118079243            0.64455537395
      6.6030327710           0.45116787924
S    3   1.00
     11.479915788           -0.22593846910
      1.8956426324           0.72231409008
      0.78466232067          0.44903812296
S    1   1.00
      0.98425774432D-01      1.0000000
S    1   1.00
      0.35945741932D-01      1.0000000
P    5   1.00
    843.64358575             0.93866097254D-02
    198.76386994             0.69880208716D-01
     62.854963098            0.27037070345
     22.562842280            0.52904786880
      8.3713209127           0.34357029579
P    3   1.00
      4.2858719800           0.34027999036
      1.6508041817           0.56693392384
      0.61834231096          0.23617979783
P    1   1.00
      0.1413080              1.0000000
D    4   1.00
     42.927867612            0.28487788365D-01
     11.942533053            0.15206951283
      4.0046495664           0.37310913999
      1.3413193804           0.47549837676
D    1   1.00
      0.40015009743           .31346831424
F    1   1.00
      1.9030000              1.0000000
****




