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! 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 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8.89989950E-03 3.55118554E-02 8.89989950E-03 36 8 3.55118554E-02-8.89989950E-03-3.55118554E-02 $END

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