***, T_dim_stack3
 memory,6400,m
 file,2,T_dim_stack3.wfu,new;


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

 geometry={Angstroms; 
30

N       -0.701875507     -0.272290778      2.506083957
C       -0.197435316      1.005826496      2.490657701
N        0.959294481      1.132827563      1.783284653
C        1.552999872      0.080796723      1.095102255
C        1.061029533     -1.180378217      1.129813326
C       -0.150083052     -1.416935268      1.925863339
O       -0.656330528     -2.494126232      2.094185401
O       -0.735425393      1.917331676      3.045518772
C        1.698407030     -2.350824453      0.432279248
H       -1.519719127     -0.401562008      3.069471335
H        1.351932756      2.048299208      1.752362217
H        2.442063052      0.341113730      0.541730820
H        1.006127055     -2.819428499     -0.267421859
H        1.995377725     -3.111841077      1.155093100
H        2.585009885     -2.033731804     -0.117285347
C       -0.515284058      1.557465210     -1.278633258
C        0.593703509      1.015060345     -2.083572654
N        0.422509113     -0.285016374     -2.534466492
C       -0.623444121     -1.132183436     -2.256552862
N       -1.600930605     -0.572763714     -1.488293706
C       -1.558991998      0.740017836     -1.028297588
O        1.612359939      1.635601195     -2.349040260
O       -0.660120012     -2.258346950     -2.652007901
C       -0.449392312      2.996101947     -0.846939535
H        1.156924227     -0.676548873     -3.090324179
H       -2.369841332     -1.168530217     -1.267122040
H       -2.415577934      1.052053247     -0.450962207
H        0.514562007      3.218832889     -0.392677421
H       -1.233521324      3.222810295     -0.125512610
H       -0.558318311      3.661514871     -1.704960570
}






basis={
!
! HYDROGEN       (4s,1p) -> [2s,1p]
! HYDROGEN       (4s,1p) -> [2s,1p]
s, H , 13.0100000, 1.9620000, 0.4446000, 0.1220000
c, 1.3, 0.0196850, 0.1379770, 0.4781480
c, 4.4, 1
p, H , 0.7270000
c, 1.1, 1
! CARBON       (9s,4p,1d) -> [3s,2p,1d]
! CARBON       (9s,4p,1d) -> [3s,2p,1d]
s, C , 6665.0000000, 1000.0000000, 228.0000000, 64.7100000, 21.0600000, 7.4950000, 2.7970000, 0.5215000, 6665.0000000, 1000.0000000, 228.0000000, 64.7100000, 21.0600000, 7.4950000, 2.7970000, 0.5215000, 0.1596000
c, 1.8, 0.0006920, 0.0053290, 0.0270770, 0.1017180, 0.2747400, 0.4485640, 0.2850740, 0.0152040
c, 9.16, -0.0001460, -0.0011540, -0.0057250, -0.0233120, -0.0639550, -0.1499810, -0.1272620, 0.5445290
c, 17.17, 1
p, C , 9.4390000, 2.0020000, 0.5456000, 0.1517000
c, 1.3, 0.0381090, 0.2094800, 0.5085570
c, 4.4, 1
d, C , 0.5500000
c, 1.1, 1
! NITROGEN       (9s,4p,1d) -> [3s,2p,1d]
! NITROGEN       (9s,4p,1d) -> [3s,2p,1d]
s, N , 9046.0000000, 1357.0000000, 309.3000000, 87.7300000, 28.5600000, 10.2100000, 3.8380000, 0.7466000, 9046.0000000, 1357.0000000, 309.3000000, 87.7300000, 28.5600000, 10.2100000, 3.8380000, 0.7466000, 0.2248000
c, 1.8, 0.0007000, 0.0053890, 0.0274060, 0.1032070, 0.2787230, 0.4485400, 0.2782380, 0.0154400
c, 9.16, -0.0001530, -0.0012080, -0.0059920, -0.0245440, -0.0674590, -0.1580780, -0.1218310, 0.5490030
c, 17.17, 1
p, N , 13.5500000, 2.9170000, 0.7973000, 0.2185000
c, 1.3, 0.0399190, 0.2171690, 0.5103190
c, 4.4, 1
d, N , 0.8170000
c, 1.1, 1
! OXYGEN       (9s,4p,1d) -> [3s,2p,1d]
! OXYGEN       (9s,4p,1d) -> [3s,2p,1d]
s, O , 11720.0000000, 1759.0000000, 400.8000000, 113.7000000, 37.0300000, 13.2700000, 5.0250000, 1.0130000, 11720.0000000, 1759.0000000, 400.8000000, 113.7000000, 37.0300000, 13.2700000, 5.0250000, 1.0130000, 0.3023000
c, 1.8, 0.0007100, 0.0054700, 0.0278370, 0.1048000, 0.2830620, 0.4487190, 0.2709520, 0.0154580
c, 9.16, -0.0001600, -0.0012630, -0.0062670, -0.0257160, -0.0709240, -0.1654110, -0.1169550, 0.5573680
c, 17.17, 1
p, O , 17.7000000, 3.8540000, 1.0460000, 0.2753000
c, 1.3, 0.0430180, 0.2289130, 0.5087280
c, 4.4, 1
d, O , 1.1850000
c, 1.1, 1
}


{hf;wf,132,1,0}


 {multi;
 closed,60;
 occ,72;
 wf,132,1,0;
 state,4;
 !orbital,2140.2;
 }

put,molden,T_dim_stack3.molden;

 {multi;
 cpmcscf,grad,1.1,record=5100.1;
 closed,60;
 occ,72;
 pspace, 29.0;
 wf,132,1,0;
 state,4;
 !orbital,2140.2;
 }

{force;samc,5100.1;}

{optg,maxit=100,startcmd=multi
constraint
stre,16,4,3.5
END}


put,molden,T_dim_stack3.molden;

{multi;cpmcscf,hess,accu=1.d-5}
frequencies 

 {rs2c,shift=0.5,maxiti=300,nocheck;
 closed,60;
 occ,72;
 wf,132,1,0;
 state,1,1;
 !orbital,2142.2,ignore_error;
 }


 {rs2c,shift=0.5,maxiti=300,nocheck;
 closed,60;
 occ,72;
 wf,132,1,0;
 state,2,1;
 !orbital,2142.2,ignore_error;
 }

 {rs2c,shift=0.5,maxiti=300,nocheck;
 closed,60;
 occ,72;
 wf,132,1,0;
 state,3,1;
 !orbital,2142.2,ignore_error;
 }

 {rs2c,shift=0.5,maxiti=300,nocheck;
 closed,60;
 occ,72;
 wf,132,1,0;
 state,4,1;
 !orbital,2142.2,ignore_error;
 }


 exit
 ---;