***, Ur_1_nh3
 memory,790,m
 file,2,Ur_1_nh3.wfu,new;


gdirect

gprint,basis,orbital,civector;

 geometry={Angstroms;z;       
  N
  C,1,B1
  N,2,B2,1,A1
  C,3,B3,2,A2,1,D1,0
  C,4,B4,3,A3,2,D2,0
  C,5,B5,4,A4,3,D3,0
  O,6,B6,5,A5,4,D4,0
  O,2,B7,3,A6,4,D5,0
  H,5,B8,4,A7,3,D6,0
  H,4,B9,3,A8,2,D7,0
  H,1,B10,2,A9,3,D8,0
  H,3,B11,4,A10,5,D9,0
}

 B1=      1.36771877 !ur_1_13.out nameren na CASSCF(10,9)/aug-cc-pVDZ
 B2=      1.42588777 
 A1=    114.60379009 
 B3=      1.29560215 
 A2=    124.60610509 
 D1=      0.00000000 
 B4=      1.42253606 
 A3=    120.43995796 
 D2=      0.00000000 
 B5=      1.45866058 
 A4=    119.03469162 
 D3=      0.00000000 
 B6=      1.20446140 
 A5=    123.54491752 
 D4=    180.00000000 
 B7=      1.18821685 
 A6=    119.66567666 
 D5=    180.00000000 
 B8=      1.07648579 
 A7=    121.29043903 
 D6=    180.00000000 
 B9=      1.08216393 
 A8=    116.49688589 
 D7=    180.00000000 
 A9=    116.09135910 
 D8=    180.00000000 
 B11=     1.03000219 
 A10=  118.46731013 
 D9=    180.00000000 
 B10=0.99775


basis={
!
! HYDROGEN       (5s,2p) -> [3s,2p]
! HYDROGEN       (4s,1p)->[2s,1p]
! HYDROGEN       (1s,1p)
s, H , 13.010, 1.9620, 0.4446, 0.1220, 0.029740
c, 1.3, 0.019685, 0.137977, 0.478148
c, 4.4, 1.000000
c, 5.5, 1.000000
p, H , 0.7270, 0.141000
c, 1.1, 1.000000
c, 2.2, 1.000000
! CARBON       (10s,5p,2d) -> [4s,3p,2d]
! CARBON       (9s,4p,1d)->[3s,2p,1d]
! CARBON       (1s,1p,1d)
s, C , 6665.0, 1000.0, 228.00, 64.710, 21.060, 7.4950, 2.7970, 0.5215,
 6665.0, 1000.0, 228.00, 64.710, 21.060, 7.4950, 2.7970, 0.5215,
 0.1596, 0.046900
c, 1.8, 0.000692, 0.005329, 0.027077, 0.101718, 0.274740, 0.448564, 0.285074, 0.015204
c, 9.16, -0.000146, -0.001154, -0.005725, -0.023312, -0.063955, -0.149981, -0.127262, 0.544529
c, 17.17, 1.000000
c, 18.18, 1.000000
p, C , 9.439, 2.002, 0.5456, 0.1517, 0.040410
c, 1.3, 0.038109, 0.209480, 0.508557
c, 4.4, 1.000000
c, 5.5, 1.000000
d, C , 0.550, 0.151000
c, 1.1, 1.000000
c, 2.2, 1.000000
! NITROGEN       (10s,5p,2d) -> [4s,3p,2d]
! NITROGEN       (9s,4p,1d)->[3s,2p,1d]
! NITROGEN       (1s,1p,1d)
s, N , 9046., 1357., 309.3, 87.73, 28.56, 10.21, 3.838, 0.7466,
       9046., 1357., 309.3, 87.73, 28.56, 10.21, 3.838, 0.7466,
 0.2248, 0.061240
c, 1.8, 0.000700, 0.005389, 0.027406, 0.103207, 0.278723, 0.448540, 0.278238, 0.015440
c, 9.16, -0.000153, -0.001208, -0.005992, -0.024544, -0.067459, -0.158078, -0.121831, 0.549003
c, 17.17, 1.000000
c, 18.18, 1.000000
p, N , 13.55, 2.917, 0.7973, 0.2185, 0.056110
c, 1.3, 0.039919, 0.217169, 0.510319
c, 4.4, 1.000000
c, 5.5, 1.000000
d, N , 0.817, 0.230000
c, 1.1, 1.000000
c, 2.2, 1.000000
! OXYGEN       (10s,5p,2d) -> [4s,3p,2d]
! OXYGEN       (9s,4p,1d)->[3s,2p,1d]
! OXYGEN       (1s,1p,1d)
s, O , 11720., 1759., 400.8, 113.7, 37.03, 13.27, 5.025, 1.013,
 11720., 1759., 400.8, 113.7, 37.03, 13.27, 5.025, 1.013,
 0.3023, 0.078960
c, 1.8, 0.000710, 0.005470, 0.027837, 0.104800, 0.283062, 0.448719, 0.270952, 0.015458
c, 9.16, -0.000160, -0.001263, -0.006267, -0.025716, -0.070924, -0.165411, -0.116955, 0.557368
c, 17.17, 1.000000
c, 18.18, 1.000000
p, O , 17.70, 3.854, 1.046, 0.2753, 0.068560
c, 1.3, 0.043018, 0.228913, 0.508728
c, 4.4, 1.000000
c, 5.5, 1.000000
d, O , 1.185, 0.332000
c, 1.1, 1.000000
c, 2.2, 1.000000
}

 {hf;
 wf,58,1,0;}

 {casscf;
 closed,24,0;
 occ,24,8;
 wf,58,1,0;
 state,1;
 orbital,2141.2;
 }


 {casscf;
 closed,24,0;
 occ,25,7;
 wf,58,1,0;
 state,1;
 wf,58,2,0;
 state,1;
 orbital,2141.2;
 }
 
 put,molden,ur_1_nh3.molden_1;



!**************************************************************************do tuk s purvata geometria


geometry={Angstroms;z;       ! geometry of B
  N
  C,1,B1
  N,2,B2,1,A1
  C,3,B3,2,A2,1,D1,0
  C,4,B4,3,A3,2,D2,0
  C,5,B5,4,A4,3,D3,0
  O,6,B6,5,A5,4,D4,0
  O,2,B7,3,A6,4,D5,0
  H,5,B8,4,A7,3,D6,0
  H,4,B9,3,A8,2,D7,0
  H,1,B10,2,A9,3,D8,0
  H,3,B11,4,A10,5,D9,0
}


 B1=     1.37093289
 B2=     1.36896419
 A1=   114.09469324
 B3=     1.38502387
 A2=   123.28636653
 D1=     0.00000000
 B4=     1.34488856
 A3=   121.57574718
 D2=     0.00000000
 B5=     1.46332208
 A4=   119.51601660
 D3=     0.00000000
 B6=     1.20180181
 A5=   124.86663545
 D4=   180.00000000
 B7=     1.19512027
 A6=   122.86035558
 D5=   180.00000000
 B8=     1.07048815
 A7=   122.11437523
 D6=   180.00000000
 B9=     1.07143406
 A8=   115.45538246
 D7=   180.00000000
 B10=    0.99775
 A9=   115.16215584
 D8=   180.00000000
 B11=    1.0300
 A10=  121.13856303
 D9=   180.00000000


 

 {casscf;
 cpmcscf,grad,1.2,record=5100.1;
 closed,24,0;
 occ,25,7;
 wf,58,1,0;
 state,3;
 wf,58,2,0;
 state,2;
 }

 {force;samc,5100.1;}

 {optg,maxit=300,startcmd=casscf;inactive,B11;}


 {multi;
 closed,24,0;
 occ,25,7;
 wf,58,1,0;
 state,3;
 wf,58,2,0;
 state,2;
 orbital,2140.2;
 }
 
put,molden,ur_1_nh3.molden;


 {rs2c,shift=0.3,maxiti=100,nocheck;
 closed,24,0;
 occ,25,7;
 wf,58,1,0;
 state,1,1;
 orbital,2140.2,ignore_error;
 }
 
 {rs2c,shift=0.3,maxiti=100,nocheck;
 closed,24,0;
 occ,25,7;
 wf,58,1,0;
 state,1,2;
 orbital,2140.2,ignore_error;
 }

 {rs2c,shift=0.3,maxiti=100,nocheck;
 closed,24,0;
 occ,25,7;
 wf,58,1,0;
 state,1,3;
 orbital,2140.2,ignore_error;
 }


 {rs2c,shift=0.3,maxiti=100,nocheck;
 closed,24,0;
 occ,25,7;
 wf,58,2,0;
 state,1,1;
 orbital,2140.2,ignore_error;
 }


 {rs2c,shift=0.3,maxiti=100,nocheck;
 closed,24,0;
 occ,25,7;
 wf,58,2,0;
 state,1,2;
 orbital,2140.2,ignore_error;
 }


 put,molden,ur_1_nh3.molden;

 exit
 ---;