! EXAM36
! analytic hessian for determinant MCSCF, at the
! transition state for C=C rotation in ethylene
!
! There are 38 AOs and 36 MOs using spherical harmonics.
! The 4e-, 4 orbital active space (CC sigma, pi, pi*, and
! sigma* orbitals) generates a total of 36 determinants.
!
! FINAL E= -77.9753563843 after 14 iterations
! imaginary FREQ= 1847.32i
! true FREQ= 319.87(2), 1005.72(2), 1082.80, 1578.13
! true FREQ= 1605.72, 3311.13, 3315.17, 3405.91(2)
! the lowest true vibration is the most intense, 1.09748
!
$contrl scftyp=mcscf runtyp=hessian ispher=1 $end
$system timlim=2 memddi=5 $end
$basis gbasis=n31 ngauss=6 ndfunc=1 $end
$guess guess=moread norb=36 norder=1
iorder(3)=4,5,6,7, 3,8,9,10 $end
$det ncore=6 nact=4 nels=4 $end
$data
C2H4 at rotational saddle point...sigma,pi,pi*,sigma* active
Dnd 2
C 6.0 0.0000000000 0.0000000000 0.7486926908
H 1.0 0.6500976762 0.6500976762 1.3062796706
$end
How to prepare the starting orbitals, also take note
of the orbital reordering to select the CC sigma:
--- $contrl scftyp=rohf mult=3 runtyp=energy $end
--- $scf mvoq=2 $end
--- $guess guess=huckel norder=0 $end
--- OPEN SHELL ORBITALS --- GENERATED AT Tue Apr 6 10:00:30 2004
C2H4 at rotational saddle point...sigma,pi,pi*,sigma* active
E(ROHF)= -77.9570103652, E(NUC)= 31.4762283844, 8 ITERS
$VEC
1 1 7.04639833E-01 1.62388693E-02 0.00000000E+00 0.00000000E+00-2.95466256E-04
1 2-7.86144506E-03 0.00000000E+00 0.00000000E+00 8.39601074E-04 1.26945053E-04
1 3 1.26945053E-04-2.53890106E-04-2.43763819E-04 0.00000000E+00 0.00000000E+00
1 4 7.04639833E-01 1.62388693E-02 0.00000000E+00 0.00000000E+00 2.95466256E-04
1 5-7.86144506E-03 0.00000000E+00 0.00000000E+00-8.39601074E-04 1.26945053E-04
1 6 1.26945053E-04-2.53890106E-04 2.43763819E-04 0.00000000E+00 0.00000000E+00
1 7-5.70436532E-04 2.21739052E-03-5.70436532E-04 2.21739052E-03-5.70436532E-04
1 8 2.21739052E-03-5.70436532E-04 2.21739052E-03
2 1 7.04626928E-01 1.68971751E-02 0.00000000E+00 0.00000000E+00 6.24621988E-04
2 2-1.13094235E-02 0.00000000E+00 0.00000000E+00-1.50118272E-03-2.58737554E-04
2 3-2.58737554E-04 5.17475107E-04-1.25727334E-04 0.00000000E+00 0.00000000E+00
2 4-7.04626928E-01-1.68971751E-02 0.00000000E+00 0.00000000E+00 6.24621988E-04
2 5 1.13094235E-02 0.00000000E+00 0.00000000E+00-1.50118272E-03 2.58737554E-04
2 6 2.58737554E-04-5.17475107E-04-1.25727334E-04 0.00000000E+00 0.00000000E+00
2 7 3.31561656E-04-1.47110556E-03-3.31561656E-04 1.47110556E-03-3.31561656E-04
2 8 1.47110556E-03 3.31561656E-04-1.47110556E-03
3 1-1.49305399E-01 2.95135890E-01 0.00000000E+00 0.00000000E+00 5.95162830E-02
3 2 2.50276904E-01 0.00000000E+00 0.00000000E+00 3.63645272E-03-6.64431168E-03
3 3-6.64431168E-03 1.32886234E-02-1.31424168E-02 0.00000000E+00 0.00000000E+00
3 4-1.49305399E-01 2.95135890E-01 0.00000000E+00 0.00000000E+00-5.95162830E-02
3 5 2.50276904E-01 0.00000000E+00 0.00000000E+00-3.63645272E-03-6.64431168E-03
3 6-6.64431168E-03 1.32886234E-02 1.31424168E-02 0.00000000E+00 0.00000000E+00
3 7 9.60083499E-02 2.41393510E-02 9.60083499E-02 2.41393510E-02 9.60083499E-02
3 8 2.41393510E-02 9.60083499E-02 2.41393510E-02
4 1-1.23909033E-01 2.45423952E-01 0.00000000E+00 0.00000000E+00-1.49941699E-01
4 2 2.63476211E-01 0.00000000E+00 0.00000000E+00-4.96841951E-02 3.35969416E-03
4 3 3.35969416E-03-6.71938832E-03-1.90175584E-02 0.00000000E+00 0.00000000E+00
4 4 1.23909033E-01-2.45423952E-01 0.00000000E+00 0.00000000E+00-1.49941699E-01
4 5-2.63476211E-01 0.00000000E+00 0.00000000E+00-4.96841951E-02-3.35969416E-03
4 6-3.35969416E-03 6.71938832E-03-1.90175584E-02 0.00000000E+00 0.00000000E+00
4 7-1.43019293E-01-6.41000197E-02 1.43019293E-01 6.41000197E-02 1.43019293E-01
4 8 6.41000197E-02-1.43019293E-01-6.41000197E-02
5 1 0.00000000E+00 0.00000000E+00 2.48634869E-01-1.91913335E-01 0.00000000E+00
5 2 0.00000000E+00 1.08696712E-01-1.04714951E-01 0.00000000E+00 0.00000000E+00
5 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.13988346E-02 2.06191361E-02
5 4 0.00000000E+00 0.00000000E+00 2.48634869E-01 1.91913335E-01 0.00000000E+00
5 5 0.00000000E+00 1.08696712E-01 1.04714951E-01 0.00000000E+00 0.00000000E+00
5 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.13988346E-02 2.06191361E-02
5 7-1.69933203E-01-1.29088677E-01 1.69933203E-01 1.29088677E-01-1.69933203E-01
5 8-1.29088677E-01 1.69933203E-01 1.29088677E-01
6 1 0.00000000E+00 0.00000000E+00-1.91913335E-01 2.48634869E-01 0.00000000E+00
6 2 0.00000000E+00-1.04714951E-01 1.08696712E-01 0.00000000E+00 0.00000000E+00
6 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.06191361E-02-1.13988346E-02
6 4 0.00000000E+00 0.00000000E+00 1.91913335E-01 2.48634869E-01 0.00000000E+00
6 5 0.00000000E+00 1.04714951E-01 1.08696712E-01 0.00000000E+00 0.00000000E+00
6 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.06191361E-02 1.13988346E-02
6 7-1.69933203E-01-1.29088677E-01-1.69933203E-01-1.29088677E-01 1.69933203E-01
6 8 1.29088677E-01 1.69933203E-01 1.29088677E-01
7 1-1.63696286E-02 3.71055782E-02 0.00000000E+00 0.00000000E+00 3.99178476E-01
7 2 2.47974813E-02 0.00000000E+00 0.00000000E+00 1.77204970E-01-9.82256440E-03
7 3-9.82256440E-03 1.96451288E-02 1.25753077E-02 0.00000000E+00 0.00000000E+00
7 4-1.63696286E-02 3.71055782E-02 0.00000000E+00 0.00000000E+00-3.99178476E-01
7 5 2.47974813E-02 0.00000000E+00 0.00000000E+00-1.77204970E-01-9.82256440E-03
7 6-9.82256440E-03 1.96451288E-02-1.25753077E-02 0.00000000E+00 0.00000000E+00
7 7-1.16894411E-01-9.59627592E-02-1.16894411E-01-9.59627592E-02-1.16894411E-01
7 8-9.59627592E-02-1.16894411E-01-9.59627592E-02
8 1 0.00000000E+00 0.00000000E+00 2.77049444E-01 3.17189970E-01 0.00000000E+00
8 2 0.00000000E+00 2.48469995E-01 3.00131682E-01 0.00000000E+00 0.00000000E+00
8 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.40252106E-02-1.66572880E-02
8 4 0.00000000E+00 0.00000000E+00 2.77049444E-01-3.17189970E-01 0.00000000E+00
8 5 0.00000000E+00 2.48469995E-01-3.00131682E-01 0.00000000E+00 0.00000000E+00
8 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.40252106E-02-1.66572880E-02
8 7 5.08154220E-02 7.38889802E-02-5.08154220E-02-7.38889802E-02 5.08154220E-02
8 8 7.38889802E-02-5.08154220E-02-7.38889802E-02
9 1 0.00000000E+00 0.00000000E+00 3.17189970E-01 2.77049444E-01 0.00000000E+00
9 2 0.00000000E+00 3.00131682E-01 2.48469995E-01 0.00000000E+00 0.00000000E+00
9 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.66572880E-02 1.40252106E-02
9 4 0.00000000E+00 0.00000000E+00-3.17189970E-01 2.77049444E-01 0.00000000E+00
9 5 0.00000000E+00-3.00131682E-01 2.48469995E-01 0.00000000E+00 0.00000000E+00
9 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.66572880E-02-1.40252106E-02
9 7 5.08154220E-02 7.38889802E-02 5.08154220E-02 7.38889802E-02-5.08154220E-02
9 8-7.38889802E-02-5.08154220E-02-7.38889802E-02
10 1-1.40176971E-01 3.15833432E-01 0.00000000E+00 0.00000000E+00 3.42986785E-01
10 2 1.68257490E+00 0.00000000E+00 0.00000000E+00 7.92629033E-01 1.98015314E-02
10 3 1.98015314E-02-3.96030628E-02 8.90154906E-03 0.00000000E+00 0.00000000E+00
10 4 1.40176971E-01-3.15833432E-01 0.00000000E+00 0.00000000E+00 3.42986785E-01
10 5-1.68257490E+00 0.00000000E+00 0.00000000E+00 7.92629033E-01-1.98015314E-02
10 6-1.98015314E-02 3.96030628E-02 8.90154906E-03 0.00000000E+00 0.00000000E+00
10 7 6.65479400E-02 3.47761491E-01-6.65479400E-02-3.47761491E-01-6.65479400E-02
10 8-3.47761491E-01 6.65479400E-02 3.47761491E-01
11 1-8.47306278E-02 3.12787849E-01 0.00000000E+00 0.00000000E+00-1.82404152E-01
11 2 1.13788947E+00 0.00000000E+00 0.00000000E+00-5.27284586E-01-9.17245633E-03
11 3-9.17245633E-03 1.83449127E-02 1.32780219E-02 0.00000000E+00 0.00000000E+00
11 4-8.47306278E-02 3.12787849E-01 0.00000000E+00 0.00000000E+00 1.82404152E-01
11 5 1.13788947E+00 0.00000000E+00 0.00000000E+00 5.27284586E-01-9.17245633E-03
11 6-9.17245633E-03 1.83449127E-02-1.32780219E-02 0.00000000E+00 0.00000000E+00
11 7-5.53468758E-02-9.13952339E-01-5.53468758E-02-9.13952339E-01-5.53468758E-02
11 8-9.13952339E-01-5.53468758E-02-9.13952339E-01
12 1 2.39004557E-02-6.92346104E-02 0.00000000E+00 0.00000000E+00 3.90014592E-01
12 2-1.28081941E-01 0.00000000E+00 0.00000000E+00 1.23622507E+00 1.25377700E-02
12 3 1.25377700E-02-2.50755400E-02-3.81542928E-02 0.00000000E+00 0.00000000E+00
12 4-2.39004557E-02 6.92346104E-02 0.00000000E+00 0.00000000E+00 3.90014592E-01
12 5 1.28081941E-01 0.00000000E+00 0.00000000E+00 1.23622507E+00-1.25377700E-02
12 6-1.25377700E-02 2.50755400E-02-3.81542928E-02 0.00000000E+00 0.00000000E+00
12 7-7.59611508E-02-9.06010648E-01 7.59611508E-02 9.06010648E-01 7.59611508E-02
12 8 9.06010648E-01-7.59611508E-02-9.06010648E-01
13 1 0.00000000E+00 0.00000000E+00 2.76063826E-01-3.11971952E-01 0.00000000E+00
13 2 0.00000000E+00 4.47468663E-01-7.95616761E-01 0.00000000E+00 0.00000000E+00
13 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.50952932E-02-4.60576996E-03
13 4 0.00000000E+00 0.00000000E+00 2.76063826E-01 3.11971952E-01 0.00000000E+00
13 5 0.00000000E+00 4.47468663E-01 7.95616761E-01 0.00000000E+00 0.00000000E+00
13 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-5.50952932E-02-4.60576996E-03
13 7 7.71055876E-02 1.02962801E+00-7.71055876E-02-1.02962801E+00 7.71055876E-02
13 8 1.02962801E+00-7.71055876E-02-1.02962801E+00
14 1 0.00000000E+00 0.00000000E+00-3.11971952E-01 2.76063826E-01 0.00000000E+00
14 2 0.00000000E+00-7.95616761E-01 4.47468663E-01 0.00000000E+00 0.00000000E+00
14 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.60576996E-03 5.50952932E-02
14 4 0.00000000E+00 0.00000000E+00 3.11971952E-01 2.76063826E-01 0.00000000E+00
14 5 0.00000000E+00 7.95616761E-01 4.47468663E-01 0.00000000E+00 0.00000000E+00
14 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.60576996E-03-5.50952932E-02
14 7 7.71055876E-02 1.02962801E+00 7.71055876E-02 1.02962801E+00-7.71055876E-02
14 8-1.02962801E+00-7.71055876E-02-1.02962801E+00
15 1-1.88934245E-02-3.73467034E-01 0.00000000E+00 0.00000000E+00-6.09878424E-01
15 2 8.85239146E-02 0.00000000E+00 0.00000000E+00 8.48589690E-01 6.42271771E-02
15 3 6.42271771E-02-1.28454354E-01-9.92821633E-04 0.00000000E+00 0.00000000E+00
15 4-1.88934245E-02-3.73467034E-01 0.00000000E+00 0.00000000E+00 6.09878424E-01
15 5 8.85239146E-02 0.00000000E+00 0.00000000E+00-8.48589690E-01 6.42271771E-02
15 6 6.42271771E-02-1.28454354E-01 9.92821633E-04 0.00000000E+00 0.00000000E+00
15 7-1.27264010E-02 3.16029487E-02-1.27264010E-02 3.16029487E-02-1.27264010E-02
15 8 3.16029487E-02-1.27264010E-02 3.16029487E-02
16 1 0.00000000E+00 0.00000000E+00-6.18999727E-01-3.76408612E-01 0.00000000E+00
16 2 0.00000000E+00 7.47984106E-01 1.23874810E-01 0.00000000E+00 0.00000000E+00
16 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.97914124E-02-1.66730823E-02
16 4 0.00000000E+00 0.00000000E+00-6.18999727E-01 3.76408612E-01 0.00000000E+00
16 5 0.00000000E+00 7.47984106E-01-1.23874810E-01 0.00000000E+00 0.00000000E+00
16 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.97914124E-02-1.66730823E-02
16 7 1.30831887E-01 2.03563463E-01-1.30831887E-01-2.03563463E-01 1.30831887E-01
16 8 2.03563463E-01-1.30831887E-01-2.03563463E-01
17 1 0.00000000E+00 0.00000000E+00-3.76408612E-01-6.18999727E-01 0.00000000E+00
17 2 0.00000000E+00 1.23874810E-01 7.47984106E-01 0.00000000E+00 0.00000000E+00
17 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.66730823E-02 1.97914124E-02
17 4 0.00000000E+00 0.00000000E+00 3.76408612E-01-6.18999727E-01 0.00000000E+00
17 5 0.00000000E+00-1.23874810E-01 7.47984106E-01 0.00000000E+00 0.00000000E+00
17 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.66730823E-02-1.97914124E-02
17 7 1.30831887E-01 2.03563463E-01 1.30831887E-01 2.03563463E-01-1.30831887E-01
17 8-2.03563463E-01-1.30831887E-01-2.03563463E-01
18 1 1.22988563E-02 1.92196521E-02 0.00000000E+00 0.00000000E+00-6.41057614E-01
18 2 9.18521977E-01 0.00000000E+00 0.00000000E+00 1.91979922E+00-2.06547737E-02
18 3-2.06547737E-02 4.13095474E-02-8.56561870E-02 0.00000000E+00 0.00000000E+00
18 4-1.22988563E-02-1.92196521E-02 0.00000000E+00 0.00000000E+00-6.41057614E-01
18 5-9.18521977E-01 0.00000000E+00 0.00000000E+00 1.91979922E+00 2.06547737E-02
18 6 2.06547737E-02-4.13095474E-02-8.56561870E-02 0.00000000E+00 0.00000000E+00
18 7-2.10518133E-01-2.88388493E-01 2.10518133E-01 2.88388493E-01 2.10518133E-01
18 8 2.88388493E-01-2.10518133E-01-2.88388493E-01
19 1 0.00000000E+00 0.00000000E+00-5.67025702E-01 1.85040246E-01 0.00000000E+00
19 2 0.00000000E+00 1.70328502E+00-6.27021506E-01 0.00000000E+00 0.00000000E+00
19 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.15805221E-03-1.45702249E-01
19 4 0.00000000E+00 0.00000000E+00 5.67025702E-01 1.85040246E-01 0.00000000E+00
19 5 0.00000000E+00-1.70328502E+00-6.27021506E-01 0.00000000E+00 0.00000000E+00
19 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.15805221E-03 1.45702249E-01
19 7-2.26271240E-01-5.95188047E-01-2.26271240E-01-5.95188047E-01 2.26271240E-01
19 8 5.95188047E-01 2.26271240E-01 5.95188047E-01
20 1 0.00000000E+00 0.00000000E+00 1.85040246E-01-5.67025702E-01 0.00000000E+00
20 2 0.00000000E+00-6.27021506E-01 1.70328502E+00 0.00000000E+00 0.00000000E+00
20 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.45702249E-01 7.15805221E-03
20 4 0.00000000E+00 0.00000000E+00 1.85040246E-01 5.67025702E-01 0.00000000E+00
20 5 0.00000000E+00-6.27021506E-01-1.70328502E+00 0.00000000E+00 0.00000000E+00
20 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.45702249E-01 7.15805221E-03
20 7-2.26271240E-01-5.95188047E-01 2.26271240E-01 5.95188047E-01-2.26271240E-01
20 8-5.95188047E-01 2.26271240E-01 5.95188047E-01
21 1-2.74762854E-02-7.64338751E-01 0.00000000E+00 0.00000000E+00 4.90007096E-02
21 2 1.56385866E+00 0.00000000E+00 0.00000000E+00-6.04464067E-01 3.71685961E-03
21 3 3.71685961E-03-7.43371922E-03 1.36702413E-01 0.00000000E+00 0.00000000E+00
21 4-2.74762854E-02-7.64338751E-01 0.00000000E+00 0.00000000E+00-4.90007096E-02
21 5 1.56385866E+00 0.00000000E+00 0.00000000E+00 6.04464067E-01 3.71685961E-03
21 6 3.71685961E-03-7.43371922E-03-1.36702413E-01 0.00000000E+00 0.00000000E+00
21 7-4.26681189E-01-3.13457905E-01-4.26681189E-01-3.13457905E-01-4.26681189E-01
21 8-3.13457905E-01-4.26681189E-01-3.13457905E-01
22 1 0.00000000E+00 0.00000000E+00-3.95901536E-01 3.87349872E-01 0.00000000E+00
22 2 0.00000000E+00 7.55539672E-01-9.20847440E-01 0.00000000E+00 0.00000000E+00
22 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.16946995E-01 7.41465049E-02
22 4 0.00000000E+00 0.00000000E+00-3.95901536E-01-3.87349872E-01 0.00000000E+00
22 5 0.00000000E+00 7.55539672E-01 9.20847440E-01 0.00000000E+00 0.00000000E+00
22 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.16946995E-01 7.41465049E-02
22 7-4.47896397E-01 1.21243327E+00 4.47896397E-01-1.21243327E+00-4.47896397E-01
22 8 1.21243327E+00 4.47896397E-01-1.21243327E+00
23 1 0.00000000E+00 0.00000000E+00 3.87349872E-01-3.95901536E-01 0.00000000E+00
23 2 0.00000000E+00-9.20847440E-01 7.55539672E-01 0.00000000E+00 0.00000000E+00
23 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.41465049E-02-2.16946995E-01
23 4 0.00000000E+00 0.00000000E+00-3.87349872E-01-3.95901536E-01 0.00000000E+00
23 5 0.00000000E+00 9.20847440E-01 7.55539672E-01 0.00000000E+00 0.00000000E+00
23 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.41465049E-02 2.16946995E-01
23 7-4.47896397E-01 1.21243327E+00-4.47896397E-01 1.21243327E+00 4.47896397E-01
23 8-1.21243327E+00 4.47896397E-01-1.21243327E+00
24 1-4.79713479E-02-9.89169015E-01 0.00000000E+00 0.00000000E+00-3.42009442E-01
24 2 3.25292540E+00 0.00000000E+00 0.00000000E+00 1.80592743E+00-8.83823058E-03
24 3-8.83823058E-03 1.76764612E-02 2.00725216E-01 0.00000000E+00 0.00000000E+00
24 4 4.79713479E-02 9.89169015E-01 0.00000000E+00 0.00000000E+00-3.42009442E-01
24 5-3.25292540E+00 0.00000000E+00 0.00000000E+00 1.80592743E+00 8.83823058E-03
24 6 8.83823058E-03-1.76764612E-02 2.00725216E-01 0.00000000E+00 0.00000000E+00
24 7 3.90323844E-01-2.64996279E-01-3.90323844E-01 2.64996279E-01-3.90323844E-01
24 8 2.64996279E-01 3.90323844E-01-2.64996279E-01
25 1 9.85960683E-03-1.23904813E+00 0.00000000E+00 0.00000000E+00 2.83303262E-01
25 2 3.04404172E+00 0.00000000E+00 0.00000000E+00 5.54354416E-02 8.44452545E-03
25 3 8.44452545E-03-1.68890509E-02-7.54627846E-02 0.00000000E+00 0.00000000E+00
25 4-9.85960683E-03 1.23904813E+00 0.00000000E+00 0.00000000E+00 2.83303262E-01
25 5-3.04404172E+00 0.00000000E+00 0.00000000E+00 5.54354416E-02-8.44452545E-03
25 6-8.44452545E-03 1.68890509E-02-7.54627846E-02 0.00000000E+00 0.00000000E+00
25 7-3.60108209E-01 1.00155601E+00 3.60108209E-01-1.00155601E+00 3.60108209E-01
25 8-1.00155601E+00-3.60108209E-01 1.00155601E+00
26 1 1.44055787E-02-1.09161667E+00 0.00000000E+00 0.00000000E+00 3.15429539E-01
26 2 2.21744120E+00 0.00000000E+00 0.00000000E+00-6.70979651E-01 4.00772849E-02
26 3 4.00772849E-02-8.01545697E-02-1.19542192E-01 0.00000000E+00 0.00000000E+00
26 4 1.44055787E-02-1.09161667E+00 0.00000000E+00 0.00000000E+00-3.15429539E-01
26 5 2.21744120E+00 0.00000000E+00 0.00000000E+00 6.70979651E-01 4.00772849E-02
26 6 4.00772849E-02-8.01545697E-02 1.19542192E-01 0.00000000E+00 0.00000000E+00
26 7 3.89382439E-01-1.13774929E+00 3.89382439E-01-1.13774929E+00 3.89382439E-01
26 8-1.13774929E+00 3.89382439E-01-1.13774929E+00
27 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.00293095E-01
27 3-6.00293095E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.00293095E-01
27 6-6.00293095E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 8 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.25211606E-01
28 3-6.25211606E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-6.25211606E-01
28 6 6.25211606E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 8 0.00000000E+00 0.00000000E+00 0.00000000E+00
29 1 0.00000000E+00 0.00000000E+00-1.08489344E-01-1.51109925E-02 0.00000000E+00
29 2 0.00000000E+00-3.29859897E-01 8.04744214E-01 0.00000000E+00 0.00000000E+00
29 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.02592231E-01 2.98826500E-01
29 4 0.00000000E+00 0.00000000E+00-1.08489344E-01 1.51109925E-02 0.00000000E+00
29 5 0.00000000E+00-3.29859897E-01-8.04744214E-01 0.00000000E+00 0.00000000E+00
29 6 0.00000000E+00 0.00000000E+00 0.00000000E+00-6.02592231E-01 2.98826500E-01
29 7-3.76913655E-01-2.17914338E-01 3.76913655E-01 2.17914338E-01-3.76913655E-01
29 8-2.17914338E-01 3.76913655E-01 2.17914338E-01
30 1 0.00000000E+00 0.00000000E+00-1.51109925E-02-1.08489344E-01 0.00000000E+00
30 2 0.00000000E+00 8.04744214E-01-3.29859897E-01 0.00000000E+00 0.00000000E+00
30 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.98826500E-01 6.02592231E-01
30 4 0.00000000E+00 0.00000000E+00 1.51109925E-02-1.08489344E-01 0.00000000E+00
30 5 0.00000000E+00-8.04744214E-01-3.29859897E-01 0.00000000E+00 0.00000000E+00
30 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.98826500E-01-6.02592231E-01
30 7-3.76913655E-01-2.17914338E-01-3.76913655E-01-2.17914338E-01 3.76913655E-01
30 8 2.17914338E-01 3.76913655E-01 2.17914338E-01
31 1 5.79288823E-03-4.79453845E-01 0.00000000E+00 0.00000000E+00-3.31237578E-01
31 2 3.28975067E-01 0.00000000E+00 0.00000000E+00 3.02803427E-01-3.20280049E-01
31 3-3.20280049E-01 6.40560098E-01-1.47838433E-01 0.00000000E+00 0.00000000E+00
31 4 5.79288823E-03-4.79453845E-01 0.00000000E+00 0.00000000E+00 3.31237578E-01
31 5 3.28975067E-01 0.00000000E+00 0.00000000E+00-3.02803427E-01-3.20280049E-01
31 6-3.20280049E-01 6.40560098E-01 1.47838433E-01 0.00000000E+00 0.00000000E+00
31 7 7.53504783E-03-6.54560057E-02 7.53504783E-03-6.54560057E-02 7.53504783E-03
31 8-6.54560057E-02 7.53504783E-03-6.54560057E-02
32 1-4.54612939E-02-3.43190896E-01 0.00000000E+00 0.00000000E+00-8.62451970E-02
32 2 1.29009174E+00 0.00000000E+00 0.00000000E+00 9.60774189E-02 3.31466928E-03
32 3 3.31466928E-03-6.62933856E-03-7.28550187E-01 0.00000000E+00 0.00000000E+00
32 4 4.54612939E-02 3.43190896E-01 0.00000000E+00 0.00000000E+00-8.62451970E-02
32 5-1.29009174E+00 0.00000000E+00 0.00000000E+00 9.60774189E-02-3.31466928E-03
32 6-3.31466928E-03 6.62933856E-03-7.28550187E-01 0.00000000E+00 0.00000000E+00
32 7 4.75770302E-01 8.20391810E-02-4.75770302E-01-8.20391810E-02-4.75770302E-01
32 8-8.20391810E-02 4.75770302E-01 8.20391810E-02
33 1 2.90992688E-02-5.50291577E-02 0.00000000E+00 0.00000000E+00-1.32327621E-02
33 2-3.65814641E-01 0.00000000E+00 0.00000000E+00 3.19905044E-01-6.95850777E-02
33 3-6.95850777E-02 1.39170155E-01 7.60825869E-01 0.00000000E+00 0.00000000E+00
33 4 2.90992688E-02-5.50291577E-02 0.00000000E+00 0.00000000E+00 1.32327621E-02
33 5-3.65814641E-01 0.00000000E+00 0.00000000E+00-3.19905044E-01-6.95850777E-02
33 6-6.95850777E-02 1.39170155E-01-7.60825869E-01 0.00000000E+00 0.00000000E+00
33 7 4.49149994E-01-1.35127944E-03 4.49149994E-01-1.35127944E-03 4.49149994E-01
33 8-1.35127944E-03 4.49149994E-01-1.35127944E-03
34 1 0.00000000E+00 0.00000000E+00 1.20650254E-01-4.62828537E-02 0.00000000E+00
34 2 0.00000000E+00 1.01771043E-01-8.37636042E-02 0.00000000E+00 0.00000000E+00
34 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.80462660E-01 8.01863924E-01
34 4 0.00000000E+00 0.00000000E+00 1.20650254E-01 4.62828537E-02 0.00000000E+00
34 5 0.00000000E+00 1.01771043E-01 8.37636042E-02 0.00000000E+00 0.00000000E+00
34 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.80462660E-01 8.01863924E-01
34 7 4.38427075E-01-1.29381245E-01-4.38427075E-01 1.29381245E-01 4.38427075E-01
34 8-1.29381245E-01-4.38427075E-01 1.29381245E-01
35 1 0.00000000E+00 0.00000000E+00-4.62828537E-02 1.20650254E-01 0.00000000E+00
35 2 0.00000000E+00-8.37636042E-02 1.01771043E-01 0.00000000E+00 0.00000000E+00
35 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.01863924E-01-2.80462660E-01
35 4 0.00000000E+00 0.00000000E+00 4.62828537E-02 1.20650254E-01 0.00000000E+00
35 5 0.00000000E+00 8.37636042E-02 1.01771043E-01 0.00000000E+00 0.00000000E+00
35 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.01863924E-01 2.80462660E-01
35 7 4.38427075E-01-1.29381245E-01 4.38427075E-01-1.29381245E-01-4.38427075E-01
35 8 1.29381245E-01-4.38427075E-01 1.29381245E-01
36 1-7.38926286E-02-1.27809122E-01 0.00000000E+00 0.00000000E+00 3.93573433E-01
36 2 1.97426452E+00 0.00000000E+00 0.00000000E+00 1.24413170E+00-5.08393210E-01
36 3-5.08393210E-01 1.01678642E+00 3.14595266E-03 0.00000000E+00 0.00000000E+00
36 4 7.38926286E-02 1.27809122E-01 0.00000000E+00 0.00000000E+00 3.93573433E-01
36 5-1.97426452E+00 0.00000000E+00 0.00000000E+00 1.24413170E+00 5.08393210E-01
36 6 5.08393210E-01-1.01678642E+00 3.14595266E-03 0.00000000E+00 0.00000000E+00
36 7-8.89989950E-03-3.55118554E-02 8.89989950E-03 3.55118554E-02 8.89989950E-03
36 8 3.55118554E-02-8.89989950E-03-3.55118554E-02
$END
Link to the log file of this example.
exam36 Log File
created on 6/20/2013