%mem=24000MB
%nprocshared=14
#p 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

-4 1
 Fe                -1.28277200   -1.07505500   -3.94328500
 Fe                -3.28456700    1.51734800    2.05760500
 Fe                 1.27206000   -3.44769500    2.09596300
 Fe                 3.29755900    2.73877200   -0.17186300
 N                 -1.41768700    1.82705000   -2.87212600
 N                 -2.12241700    2.80976400   -0.45213200
 N                 -2.65250900   -2.30662900   -1.50855000
 N                 -3.48388500   -1.30962800    0.89883000
 N                 -0.42337500    1.27763600    3.12454700
 N                  1.52565600   -1.71253100   -2.79677300
 N                 -1.48696900   -3.09613200    0.81643900
 N                  0.44685600    3.29865200   -1.19085900
 N                  1.36122000   -0.67820000    3.40825400
 N                  2.63474500   -2.52530000   -0.47359800
 N                  3.51957800   -0.09853000   -1.39960900
 N                  2.18533200    1.79334800    2.52606100
 N                  4.29119300    3.84068900   -2.89783200
 N                  3.31459800    5.54667800    1.14595600
 N                  6.18113900    2.19112100    0.83415000
 N                 -3.25583100    4.36189700    3.29802800
 N                 -6.16504300    1.94107000    0.98712200
 N                 -4.31393700    0.34122900    4.73852600
 N                  1.28387100   -6.29495000    0.86202800
 N                  4.09077400   -3.88435200    3.31247500
 N                 -0.13978800   -4.52984200    4.64238800
 N                 -1.24621500   -3.93154500   -5.14752000
 N                  0.17384400    0.08731900   -6.42728700
 N                 -4.08824500   -0.52601600   -5.14369900
 C                 -1.36591900    0.70205400   -3.25917800
 C                 -2.12356200   -1.80398400   -2.44812500
 C                 -2.59377800    2.27757900    0.49636700
 C                 -3.36039800   -0.21065700    1.33373400
 C                 -1.52035000    1.31380700    2.67465800
 C                  0.43756700   -1.47777800   -3.21198800
 C                  1.54284800    3.10260100   -0.75876800
 C                 -0.41302200   -3.18139000    1.31471400
 C                  1.29504200   -1.73906600    2.88095100
 C                  3.41506500    0.99109600   -0.93213200
 C                  2.61644500    2.10768700    1.46609000
 C                  2.09853300   -2.86421300    0.52923800
 C                  3.32586800    4.47808900    0.61975000
 C                  3.92924100    3.42682200   -1.84091900
 C                  5.08216600    2.42764800    0.44098200
 C                 -0.39462400   -0.36573700   -5.48356200
 C                 -1.25970700   -2.82481000   -4.70683000
 C                 -3.00060300   -0.74616900   -4.71057700
 C                 -3.28354100    3.26769900    2.82781600
 C                 -5.06596800    1.78629100    1.41957500
 C                 -3.93168100    0.80082600    3.70793600
 C                  2.99914100   -3.74051600    2.85847500
 C                  1.28304200   -5.21061100    1.35479500
 C                  0.41274600   -4.12079600    3.66993200
 Co                -1.30553900    3.53708500   -1.97475100
 N                 -3.10392500    3.97083600   -2.81255300
 N                 -1.36349800    5.38627100   -1.12566500
 N                 -0.45606800    4.41124800   -3.58785000
 C                 -4.17155000    2.97372800   -2.54481500
 C                 -3.53198700    5.32215600   -2.30420900
 C                 -2.80747600    3.99868300   -4.27804000
 C                 -2.82962600    5.65431800   -1.00575900
 C                 -0.68608400    6.34527000   -2.07073000
 C                 -0.74810600    5.48216100    0.22483100
 C                  0.52690200    3.54346000   -4.28405500
 C                  0.23878600    5.60821000   -3.02136500
 C                 -1.55484400    4.80979800   -4.53798800
 H                 -5.06699100    3.23976700   -3.14459100
 H                 -3.82501000    1.96618100   -2.83296300
 H                 -4.43709000    2.97536700   -1.47406000
 H                 -3.31940800    6.08061400   -3.07906800
 H                 -4.62861800    5.33233600   -2.15327600
 H                 -2.67725200    2.95022800   -4.60181400
 H                 -3.67290800    4.42619000   -4.82847700
 H                 -3.20583800    5.02645900   -0.17640600
 H                 -2.99799300    6.71833100   -0.73287300
 H                 -1.45846400    6.90821500   -2.62563100
 H                 -0.11255200    7.09430500   -1.49145300
 H                 -1.02316600    6.46070200    0.67132300
 H                 -1.12570800    4.66839600    0.86880000
 H                  0.34994200    5.41289900    0.15329000
 H                  1.04458900    4.13688700   -5.06671400
 H                  1.27309400    3.16320800   -3.56541500
 H                  0.01227600    2.68725300   -4.75294000
 H                  1.14331200    5.24717800   -2.49880900
 H                  0.56526500    6.27863400   -3.84525000
 H                 -1.75146700    5.89163200   -4.42454300
 H                 -1.21672400    4.66417300   -5.58227000
 Co                 1.23088300    1.10865800    4.00935400
 N                  2.95379800    0.90050800    5.05069200
 N                  1.12214300    3.00022500    4.74383500
 N                  0.25481700    0.51566800    5.69938800
 C                  4.09951200    0.42776900    4.23285900
 C                  3.27652800    2.23059500    5.68057200
 C                  2.61914000   -0.14039100    6.06966600
 C                  2.55535000    3.36016500    4.96806200
 C                  0.34596300    2.95721100    6.03265500
 C                  0.49996300    3.97977300    3.81558400
 C                 -0.66350400   -0.63566400    5.51594300
 C                 -0.53310700    1.72456700    6.08645900
 C                  1.29589800    0.17877700    6.73325500
 H                  4.96102300    0.22241400    4.90237200
 H                  3.81984400   -0.49974200    3.70099400
 H                  4.38373800    1.19578800    3.49352100
 H                  3.00186800    2.19671900    6.75065400
 H                  4.36967000    2.40371400    5.64775800
 H                  2.56417200   -1.10650800    5.53432300
 H                  3.43225800   -0.20884100    6.82432200
 H                  2.99957500    3.55044000    3.97371400
 H                  2.62185500    4.29812500    5.56072200
 H                  1.05481900    2.97682100    6.88043800
 H                 -0.27575500    3.86887200    6.12543600
 H                  0.63690300    5.00253300    4.22620400
 H                  0.98100100    3.91751400    2.82426000
 H                 -0.58003800    3.77502500    3.71373300
 H                 -1.26492000   -0.76972800    6.43953800
 H                 -1.34251300   -0.44582000    4.66751400
 H                 -0.08916000   -1.55621100    5.31744700
 H                 -1.37944800    1.80700900    5.38009200
 H                 -0.95553600    1.59100300    7.10582800
 H                  1.39406800    1.02653500    7.43550500
 H                  0.95734700   -0.68657400    7.33585600
 Co                -3.25011300   -3.02946000    0.14049900
 N                 -3.08897600   -4.88978200   -0.65869800
 N                 -3.92816800   -3.93103000    1.82989700
 N                 -5.16594800   -3.01159400   -0.50737700
 C                 -1.74381900   -5.21125800   -1.20185600
 C                 -3.45865900   -5.88700200    0.40693600
 C                 -4.08542000   -4.86749100   -1.77232300
 C                 -3.29106300   -5.28237400    1.78588200
 C                 -5.42757500   -4.02266400    1.72649500
 C                 -3.55235400   -3.24544800    3.09173800
 C                 -5.51985100   -1.82480500   -1.32695600
 C                 -5.95604000   -2.98346200    0.76132500
 C                 -5.39769100   -4.27610600   -1.29318200
 H                 -1.80032000   -6.17314100   -1.75380200
 H                 -1.41361200   -4.41584000   -1.89237600
 H                 -1.01486700   -5.31052700   -0.37971100
 H                 -4.50096100   -6.21706300    0.24365800
 H                 -2.82538600   -6.79024200    0.31008400
 H                 -3.64770000   -4.25980200   -2.58541400
 H                 -4.24186000   -5.89701200   -2.16060000
 H                 -2.22268300   -5.15295900    2.03912000
 H                 -3.74681900   -5.93893100    2.55832200
 H                 -5.70492100   -5.04338300    1.40589900
 H                 -5.88052300   -3.87773100    2.72654300
 H                 -3.84618500   -3.88435700    3.95084800
 H                 -2.46179600   -3.07904200    3.12224400
 H                 -4.06906800   -2.27391500    3.16621500
 H                 -6.61081300   -1.84022500   -1.53178300
 H                 -5.26418000   -0.90175800   -0.77603700
 H                 -4.96670200   -1.83925200   -2.28136400
 H                 -5.84862000   -1.96676600    1.18327600
 H                 -7.03194600   -3.15767800    0.54417500
 H                 -5.94869200   -4.99479700   -0.65980100
 H                 -6.05211300   -4.06203700   -2.16030800
 Co                 3.31058900   -1.89175400   -2.10837700
 N                  5.23015200   -2.22073400   -1.51497700
 N                  3.31843600   -3.80320200   -2.82261900
 N                  4.06791100   -1.31944400   -3.89152500
 C                  5.48131100   -1.95148100   -0.07640300
 C                  5.57099500   -3.65249800   -1.83072000
 C                  6.02140000   -1.26388500   -2.34683600
 C                  4.31497700   -4.48917200   -1.94446800
 C                  3.77628000   -3.74670400   -4.25710400
 C                  2.02202900   -4.52420800   -2.73157900
 C                  3.59766800    0.01667800   -4.33732300
 C                  3.56558400   -2.36220400   -4.83868000
 C                  5.57261500   -1.33222300   -3.79352800
 H                  6.57129300   -2.03063000    0.11933300
 H                  5.13711600   -0.93442600    0.18112200
 H                  4.94470500   -2.68526400    0.54894400
 H                  6.15245900   -3.68570900   -2.76985200
 H                  6.23167400   -4.06206500   -1.04220300
 H                  5.85199500   -0.25563200   -1.92719300
 H                  7.10507500   -1.49518400   -2.26207200
 H                  3.83583800   -4.63137000   -0.95760500
 H                  4.55188400   -5.49328300   -2.35803800
 H                  4.84100900   -4.03946800   -4.30463800
 H                  3.22175000   -4.49516500   -4.85542800
 H                  2.19339800   -5.59474500   -2.97152100
 H                  1.61708400   -4.44358200   -1.70791300
 H                  1.29688800   -4.10336100   -3.44694600
 H                  3.92577700    0.18411900   -5.38486400
 H                  2.49610300    0.06109100   -4.28947600
 H                  4.02020400    0.80419300   -3.69051900
 H                  2.49184100   -2.15980400   -5.00535500
 H                  4.08721300   -2.26728800   -5.81527100
 H                  5.95777200   -2.24352800   -4.28689700
 H                  5.98946100   -0.47601700   -4.35836000
 H                  2.02895500   -0.65594000    0.76555000
 H                  1.44445400    0.22320500   -0.40455000
 H                  0.68549300    1.63323100   -1.73443700
 H                  0.13239200    0.21822800   -1.71455800
 H                 -0.17128700   -0.41845100    0.19547000
 H                 -1.42619100   -1.16423300   -0.39760700
 O                  1.28267000   -0.07685700    0.53731500
 O                  0.95582700    0.71954600   -1.94966500
 O                 -0.98638800   -0.29735800   -0.37807200

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
****
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
****





