***, dbp_ci_oh
 !memory,40,m
 file,2,iGiC_ci13_mol.wfu,new;


gdirect
!geomtyp=xyz
gprint,basis,orbital,civector;

 geometry={Angstroms; 
 29

N        0.769193466      0.178859430     -0.399045043
C        1.210709000      1.559117000     -0.000474000
N        2.545721000      1.775787000     -0.000079000
C        3.284662000      0.658523000      0.000156000
C        2.854157000     -0.679745000      0.000085000
C        1.466744000     -0.899472000     -0.000250000
N        3.930797000     -1.558643000      0.000500000
C        4.983760000     -0.776074000      0.000661000
N        4.656283000      0.567987000      0.000478000
O        0.360539000      2.485379000     -0.000695000
N        0.862904000     -2.090434000     -0.000146000
H        0.778903403     -0.055830869     -1.375023568
H        6.016827000     -1.106099000      0.000928000
H        5.307057000      1.342914000      0.000586000
H        1.440773000     -2.918230000     -0.000277000
H       -0.168281000     -2.181890000     -0.000579000
N       -2.179754000     -0.073653000     -0.000438000
C       -2.977854000      0.989411000      0.000086000
N       -4.343422000      0.862703000      0.000745000
C       -4.927228000     -0.381097000      0.000889000
C       -4.155722000     -1.493677000      0.000368000
C       -2.707500000     -1.344511000     -0.000343000
N       -2.445299000      2.219819000      0.000026000
O       -1.942085000     -2.339352000     -0.000971000
H       -4.929993000      1.687815000      0.001148000
H       -6.014430000     -0.392538000      0.001426000
H       -4.597396000     -2.486102000      0.000473000
H       -3.030093000      3.042028000      0.000220000
H       -1.417060000      2.323421000     -0.000320000
}



basis=6-31g*


{hf;wf,136,1,0}

{multi;
occ,71;
closed,65;
wf,136,1,0;
state,2;
CPMCSCF,NACM,1.1,2.1,accu=1.0d-7,record=5100.1                 !cpmcscf for non-adiabatic  couplings
CPMCSCF,GRAD,1.1,accu=1.0d-7,record=5101.1            !gradient for state 1
CPMCSCF,GRAD,2.1,accu=1.0d-7,record=5102.1}           !gradient for state 2

{Force
SAMC,5100.1                                                    !compute coupling matrix element
CONICAL,6100.1}                                                !save information for optimization of conical intersection

{Force
SAMC,5101.1                                                    !compute gradient for state 1
CONICAL,6100.1}                                                !save information for optimization of conical intersection

{Force
SAMC,5102.1                                                    !compute gradient for state 2
CONICAL,6100.1}                                                !save information for optimization of conical intersection

optg,startcmd=multi                                            !find conical intersection

 
put,molden,dbp_ci_oh.molden;

 exit
 ---;