! EXAM 15.
! C2- diatom, in the electronic state doublet-pi-u.
! This illustrates a open shell SCF calculation, using
! fed in coupling coefficients, and the GVB/ROHF code.
!
! The FINAL energy is -75.5579181058 after 8 iterations.
!
$CONTRL SCFTYP=GVB MULT=2 ICHARG=-1 UNITS=BOHR $END
$SYSTEM TIMLIM=1 $END
$BASIS GBASIS=DH NDFUNC=1 POLAR=DUNNING $END
$DATA
C2-...DOUBLET-PI-UNGERADE...OPEN SHELL SCF
DNH 4
CARBON 6.0 0.0 0.0 -1.233
$END
$GUESS GUESS=MOREAD NORB=30
NORDER=1 IORDER(5)=7,5,6 $END
$SCF NCO=5 NSETO=1 NO=2 COUPLE=.TRUE.
F(1)=1.0, 0.75
ALPHA(1)=2.0, 1.5, 1.00
BETA(1)=-1., -.75, -0.5 $END
--- RHF ORBITALS --- GENERATED AT 14:05:16THU MAR 24/88
CC R(C-C) = 2 * 1.233 BOHR BAS=831+1D
E(RHF)= -75.3856001855, E(NUC)= 14.5985401460, 18 ITERS
$VEC
1 1-7.06500288E-01-1.39103044E-03-3.57452331E-04 0.0 0.0
1 2 3.92819045E-04 0.0 0.0 6.10548532E-05-1.15459899E-04
1 3-1.15459899E-04-2.50586118E-04 0.0 0.0 0.0
1 4-7.06500288E-01-1.39103044E-03-3.57452331E-04 0.0 0.0
1 5-3.92819045E-04 0.0 0.0 -6.10548533E-05-1.15459899E-04
1 6-1.15459899E-04-2.50586118E-04 0.0 0.0 0.0
2 1-7.06869243E-01-8.84733631E-04-6.47089991E-04 0.0 0.0
2 2-5.89948085E-05 0.0 0.0 2.08449115E-04-1.11971746E-04
2 3-1.11971746E-04 6.02658686E-05 0.0 0.0 0.0
2 4 7.06869243E-01 8.84733631E-04 6.47089991E-04 0.0 0.0
2 5-5.89948085E-05 0.0 0.0 2.08449115E-04 1.11971746E-04
2 6 1.11971746E-04-6.02658686E-05 0.0 0.0 0.0
3 1 1.70251797E-01-3.57066643E-01-2.12449183E-01 0.0 0.0
3 2 1.70054207E-01 0.0 0.0 -1.50515565E-02 6.26152797E-03
3 3 6.26152797E-03-2.42042627E-02 0.0 0.0 0.0
3 4 1.70251797E-01-3.57066643E-01-2.12449183E-01 0.0 0.0
3 5-1.70054207E-01 0.0 0.0 1.50515565E-02 6.26152797E-03
3 6 6.26152797E-03-2.42042627E-02 0.0 0.0 0.0
4 1 1.51967030E-01-3.54927216E-01-4.41541125E-01 0.0 0.0
4 2-2.08199110E-01 0.0 0.0 -6.31252169E-02-5.24246216E-03
4 3-5.24246216E-03 2.41570946E-03 0.0 0.0 0.0
4 4-1.51967030E-01 3.54927216E-01 4.41541125E-01 0.0 0.0
4 5-2.08199110E-01 0.0 0.0 -6.31252169E-02 5.24246216E-03
4 6 5.24246216E-03-2.41570946E-03 0.0 0.0 0.0
5 1 0.0 0.0 0.0 3.25101430E-01 3.84702284E-01
5 2 0.0 1.03789966E-01 1.22817784E-01 0.0 0.0
5 3 0.0 0.0 0.0 -2.25278014E-02-2.66578239E-02
5 4 0.0 0.0 0.0 3.25101430E-01 3.84702284E-01
5 5 0.0 1.03789966E-01 1.22817784E-01 0.0 0.0
5 6 0.0 0.0 0.0 2.25278014E-02 2.66578239E-02
6 1 0.0 0.0 0.0 -3.84702284E-01 3.25101430E-01
6 2 0.0 -1.22817784E-01 1.03789966E-01 0.0 0.0
6 3 0.0 0.0 0.0 2.66578239E-02-2.25278014E-02
6 4 0.0 0.0 0.0 -3.84702284E-01 3.25101430E-01
6 5 0.0 -1.22817784E-01 1.03789966E-01 0.0 0.0
6 6 0.0 0.0 0.0 -2.66578239E-02 2.25278014E-02
7 1-3.23173789E-02 3.94021551E-02 3.58196732E-01 0.0 0.0
7 2 4.90080733E-01 0.0 0.0 2.37967149E-01 1.23144282E-03
7 3 1.23144282E-03-1.61149736E-02 0.0 0.0 0.0
7 4-3.23173789E-02 3.94021551E-02 3.58196732E-01 0.0 0.0
7 5-4.90080733E-01 0.0 0.0 -2.37967149E-01 1.23144282E-03
7 6 1.23144282E-03-1.61149736E-02 0.0 0.0 0.0
8 1 0.0 0.0 0.0 -3.03980409E-01-3.43375411E-01
8 2 0.0 -4.98918478E-01-5.63576903E-01 0.0 0.0
8 3 0.0 0.0 0.0 -1.64275694E-02-1.85565360E-02
8 4 0.0 0.0 0.0 3.03980409E-01 3.43375411E-01
8 5 0.0 4.98918478E-01 5.63576903E-01 0.0 0.0
8 6 0.0 0.0 0.0 -1.64275694E-02-1.85565360E-02
9 1 0.0 0.0 0.0 3.43375411E-01-3.03980409E-01
9 2 0.0 5.63576903E-01-4.98918478E-01 0.0 0.0
9 3 0.0 0.0 0.0 1.85565360E-02-1.64275694E-02
9 4 0.0 0.0 0.0 -3.43375411E-01 3.03980409E-01
9 5 0.0 -5.63576903E-01 4.98918478E-01 0.0 0.0
9 6 0.0 0.0 0.0 1.85565360E-02-1.64275694E-02
10 1 9.74373254E-02-6.77125169E-02-2.83741042E+00 0.0 0.0
10 2-4.44965435E-02 0.0 0.0 1.81967945E+00 2.41575461E-02
10 3 2.41575461E-02 2.35224447E-02 0.0 0.0 0.0
10 4-9.74373254E-02 6.77125169E-02 2.83741042E+00 0.0 0.0
10 5-4.44965435E-02 0.0 0.0 1.81967945E+00-2.41575461E-02
10 6-2.41575461E-02-2.35224447E-02 0.0 0.0 0.0
11 1 1.89141334E-02 3.84837871E-02 2.49048553E-01 0.0 0.0
11 2-4.86332859E-01 0.0 0.0 1.10321714E+00-9.03567950E-03
11 3-9.03567950E-03 2.64910085E-02 0.0 0.0 0.0
11 4 1.89141334E-02 3.84837871E-02 2.49048553E-01 0.0 0.0
11 5 4.86332859E-01 0.0 0.0 -1.10321714E+00-9.03567950E-03
11 6-9.03567950E-03 2.64910085E-02 0.0 0.0 0.0
12 1 0.0 0.0 0.0 1.90629940E-01 5.66680790E-01
12 2 0.0 -2.07107190E-01-6.15662292E-01 0.0 0.0
12 3 0.0 0.0 0.0 -1.37347159E-02-4.08288416E-02
12 4 0.0 0.0 0.0 1.90629940E-01 5.66680790E-01
12 5 0.0 -2.07107190E-01-6.15662292E-01 0.0 0.0
12 6 0.0 0.0 0.0 1.37347159E-02 4.08288416E-02
13 1 0.0 0.0 0.0 -5.66680790E-01 1.90629940E-01
13 2 0.0 6.15662292E-01-2.07107190E-01 0.0 0.0
13 3 0.0 0.0 0.0 4.08288416E-02-1.37347159E-02
13 4 0.0 0.0 0.0 -5.66680790E-01 1.90629940E-01
13 5 0.0 6.15662292E-01-2.07107190E-01 0.0 0.0
13 6 0.0 0.0 0.0 -4.08288416E-02 1.37347159E-02
14 1 0.0 0.0 0.0 4.62443647E-01-6.09118340E-01
14 2 0.0 -7.71703092E-01 1.01646657E+00 0.0 0.0
14 3 0.0 0.0 0.0 1.98209348E-02-2.61076025E-02
14 4 0.0 0.0 0.0 -4.62443647E-01 6.09118340E-01
14 5 0.0 7.71703092E-01-1.01646657E+00 0.0 0.0
14 6 0.0 0.0 0.0 1.98209348E-02-2.61076025E-02
15 1 0.0 0.0 0.0 -6.09118340E-01-4.62443647E-01
15 2 0.0 1.01646657E+00 7.71703092E-01 0.0 0.0
15 3 0.0 0.0 0.0 -2.61076025E-02-1.98209348E-02
15 4 0.0 0.0 0.0 6.09118340E-01 4.62443647E-01
15 5 0.0 -1.01646657E+00-7.71703092E-01 0.0 0.0
15 6 0.0 0.0 0.0 -2.61076025E-02-1.98209348E-02
16 1 3.04864218E-02-9.19893579E-01 9.83741671E-01 0.0 0.0
16 2-2.06172436E-01 0.0 0.0 -1.19398739E-03-9.29582281E-02
16 3-9.29582281E-02-1.51596284E-01 0.0 0.0 0.0
16 4 3.04864218E-02-9.19893579E-01 9.83741671E-01 0.0 0.0
16 5 2.06172436E-01 0.0 0.0 1.19398739E-03-9.29582281E-02
16 6-9.29582281E-02-1.51596284E-01 0.0 0.0 0.0
17 1-6.73468011E-02 5.29045514E-02 1.35892151E+00 0.0 0.0
17 2-9.30045300E-01 0.0 0.0 -2.11090397E-01 5.97837378E-02
17 3 5.97837378E-02-2.53539385E-01 0.0 0.0 0.0
17 4 6.73468011E-02-5.29045514E-02-1.35892151E+00 0.0 0.0
17 5-9.30045300E-01 0.0 0.0 -2.11090397E-01-5.97837378E-02
17 6-5.97837378E-02 2.53539385E-01 0.0 0.0 0.0
18 1-1.01413444E-02 1.40691585E+00-5.11192875E+00 0.0 0.0
18 2 2.14789798E-02 0.0 0.0 1.77409098E+00 1.61114547E-01
18 3 1.61114547E-01 4.57601150E-02 0.0 0.0 0.0
18 4 1.01413444E-02-1.40691585E+00 5.11192875E+00 0.0 0.0
18 5 2.14789798E-02 0.0 0.0 1.77409098E+00-1.61114547E-01
18 6-1.61114547E-01-4.57601150E-02 0.0 0.0 0.0
19 1 0.0 0.0 0.0 2.67120566E-02-2.08301960E-01
19 2 0.0 -8.06687374E-03 6.29058870E-02 0.0 0.0
19 3 0.0 0.0 0.0 7.80809782E-02-6.08879393E-01
19 4 0.0 0.0 0.0 2.67120566E-02-2.08301960E-01
19 5 0.0 -8.06687374E-03 6.29058870E-02 0.0 0.0
19 6 0.0 0.0 0.0 -7.80809782E-02 6.08879393E-01
20 1 0.0 0.0 0.0 -2.08301960E-01-2.67120566E-02
20 2 0.0 6.29058870E-02 8.06687374E-03 0.0 0.0
20 3 0.0 0.0 0.0 -6.08879393E-01-7.80809782E-02
20 4 0.0 0.0 0.0 -2.08301960E-01-2.67120566E-02
20 5 0.0 6.29058870E-02 8.06687374E-03 0.0 0.0
20 6 0.0 0.0 0.0 6.08879393E-01 7.80809782E-02
21 1 0.0 0.0 0.0 0.0 0.0
21 2 0.0 0.0 0.0 0.0 -1.87918012E-04
21 3 1.87918012E-04 0.0 -6.73514454E-01 0.0 0.0
21 4 0.0 0.0 0.0 0.0 0.0
21 5 0.0 0.0 0.0 0.0 -1.87918012E-04
21 6 1.87918012E-04 0.0 -6.73514454E-01 0.0 0.0
22 1 0.0 0.0 0.0 0.0 0.0
22 2 0.0 0.0 0.0 0.0 -5.83280627E-01
22 3 5.83280627E-01 0.0 2.16989029E-04 0.0 0.0
22 4 0.0 0.0 0.0 0.0 0.0
22 5 0.0 0.0 0.0 0.0 -5.83280627E-01
22 6 5.83280627E-01 0.0 2.16989029E-04 0.0 0.0
23 1 0.0 0.0 0.0 0.0 0.0
23 2 0.0 0.0 0.0 0.0 3.05151738E-05
23 3-3.05151738E-05 0.0 7.46285229E-01 0.0 0.0
23 4 0.0 0.0 0.0 0.0 0.0
23 5 0.0 0.0 0.0 0.0 -3.05151738E-05
23 6 3.05151738E-05 0.0 -7.46285229E-01 0.0 0.0
24 1 0.0 0.0 0.0 0.0 0.0
24 2 0.0 0.0 0.0 0.0 6.46301967E-01
24 3-6.46301967E-01 0.0 -3.52358876E-05 0.0 0.0
24 4 0.0 0.0 0.0 0.0 0.0
24 5 0.0 0.0 0.0 0.0 -6.46301967E-01
24 6 6.46301967E-01 0.0 3.52358876E-05 0.0 0.0
25 1-4.05320540E-02-2.30908764E-01 2.41041340E-01 0.0 0.0
25 2 1.95209680E-01 0.0 0.0 -3.61346040E-01-4.76554470E-01
25 3-4.76554470E-01 5.92298503E-01 0.0 0.0 0.0
25 4-4.05320540E-02-2.30908764E-01 2.41041340E-01 0.0 0.0
25 5-1.95209680E-01 0.0 0.0 3.61346040E-01-4.76554470E-01
25 6-4.76554470E-01 5.92298503E-01 0.0 0.0 0.0
26 1 0.0 0.0 0.0 -4.26131013E-02 2.59073127E-01
26 2 0.0 -2.92974637E-02 1.78118590E-01 0.0 0.0
26 3 0.0 0.0 0.0 1.53891621E-01-9.35608587E-01
26 4 0.0 0.0 0.0 4.26131013E-02-2.59073127E-01
26 5 0.0 2.92974637E-02-1.78118590E-01 0.0 0.0
26 6 0.0 0.0 0.0 1.53891621E-01-9.35608587E-01
27 1 0.0 0.0 0.0 -2.59073127E-01-4.26131013E-02
27 2 0.0 -1.78118590E-01-2.92974637E-02 0.0 0.0
27 3 0.0 0.0 0.0 9.35608587E-01 1.53891621E-01
27 4 0.0 0.0 0.0 2.59073127E-01 4.26131013E-02
27 5 0.0 1.78118590E-01 2.92974637E-02 0.0 0.0
27 6 0.0 0.0 0.0 9.35608587E-01 1.53891621E-01
28 1 5.56925275E-02-6.55470749E-01-1.24073913E+00 0.0 0.0
28 2 1.18520268E+00 0.0 0.0 3.75948017E-01 5.51135608E-01
28 3 5.51135608E-01-1.09665937E+00 0.0 0.0 0.0
28 4-5.56925275E-02 6.55470749E-01 1.24073913E+00 0.0 0.0
28 5 1.18520268E+00 0.0 0.0 3.75948017E-01-5.51135608E-01
28 6-5.51135608E-01 1.09665937E+00 0.0 0.0 0.0
29 1-3.36519055E-01 2.13424082E+00 3.87764855E-01 0.0 0.0
29 2-7.94507878E-02 0.0 0.0 2.21056804E-03-1.09659393E+00
29 3-1.09659393E+00-1.13450836E+00 0.0 0.0 0.0
29 4-3.36519055E-01 2.13424082E+00 3.87764855E-01 0.0 0.0
29 5 7.94507878E-02 0.0 0.0 -2.21056804E-03-1.09659393E+00
29 6-1.09659393E+00-1.13450836E+00 0.0 0.0 0.0
30 1 3.72152428E-01-1.64441667E+00-2.09711273E+00 0.0 0.0
30 2-5.79413979E-01 0.0 0.0 6.71768799E-01 1.13475826E+00
30 3 1.13475826E+00 1.67454862E+00 0.0 0.0 0.0
30 4-3.72152428E-01 1.64441667E+00 2.09711273E+00 0.0 0.0
30 5-5.79413979E-01 0.0 0.0 6.71768799E-01-1.13475826E+00
30 6-1.13475826E+00-1.67454862E+00 0.0 0.0 0.0
$END
Link to the log file of this example.
exam15 Log File
created on 6/20/2013