%mem=40GB
%nproc=20
#p opt freq=NoRaman B3LYP empiricaldispersion=GD3 SCRF=(SMD,solvent=water) gen pseudo=read

CuHIN_aqua_sybst.xyz optimization input file

1 2
C        2.349430000     -0.909129000      0.552413000
C        1.288057000      0.007425000     -0.045019000
H        2.084869000     -1.128201000      1.594474000
H        1.590691000      0.332115000     -1.049085000
H        1.226443000      0.896832000      0.589285000
C        1.162819000     -2.813291000     -0.235707000
C        1.242748000     -4.181720000     -0.395429000
C        0.051647000     -4.921482000     -0.486602000
C       -1.188602000     -4.302347000     -0.406675000
C       -1.296158000     -2.903841000     -0.250382000
C       -0.085266000     -2.111487000     -0.171402000
H        2.207231000     -4.672527000     -0.435844000
H       -2.102742000     -4.884733000     -0.464196000
C       -0.053662000     -0.677915000     -0.135990000
N       -1.158897000      0.029972000     -0.226212000
O        2.362853000     -2.158337000     -0.175169000
O        0.188206000     -6.269102000     -0.639334000
H       -0.687445000     -6.685005000     -0.665690000
C        3.733591000     -0.318055000      0.487417000
C        4.368160000     -0.156872000     -0.754947000
C        4.380195000      0.101955000      1.648466000
C        5.630963000      0.413149000     -0.825587000
H        3.888866000     -0.482132000     -1.672740000
C        5.651374000      0.688563000      1.585699000
H        3.897739000     -0.024019000      2.613070000
C        6.280510000      0.844954000      0.352973000
H        6.141358000      1.010500000      2.496673000
O        6.241831000      0.555300000     -2.047668000
H        7.108174000      0.969092000     -1.900804000
O        7.519803000      1.392730000      0.144734000
C        8.247244000      1.857996000      1.286340000
H        8.451290000      1.038260000      1.984317000
H        9.188063000      2.252628000      0.900993000
H        7.699903000      2.653445000      1.804512000
O       -2.510031000     -2.408744000     -0.181548000
N       -1.085861000      1.410351000     -0.266374000
H       -0.215390000      1.878292000     -0.495989000
C       -2.249438000      2.081397000     -0.245587000
O       -3.343385000      1.456533000     -0.172042000
C       -2.211580000      3.560671000     -0.312826000
C       -3.322382000      4.238531000     -0.825853000
C       -1.119495000      4.309620000      0.140390000
C       -3.281426000      5.629012000     -0.881209000
H       -4.189964000      3.693962000     -1.179884000
C       -1.186711000      5.697970000      0.043321000
H       -0.246752000      3.842354000      0.583762000
H       -4.128627000      6.177589000     -1.283956000
H       -0.353512000      6.301316000      0.393498000
Cu      -3.043396000     -0.563032000     -0.159499000
N       -2.238669000      6.363530000     -0.459415000
O       -4.477457508     -0.997600285     -0.091543161
H       -5.267041662     -0.443509278     -0.054127155
H       -4.827556453     -1.897053138     -0.074953030

-O C H N 0
6-31g(d,p)
****
-Cu 0
SDD
F 1 1.0
3.525 1.0
****

-Cu 0
SDD


