工事中

! EXAM 21. ! Open shell two configuration SCF analytic hessian. ! M.Duran, Y.Yamaguchi, H.F.Schaefer III ! J.Phys.Chem. 1988, 92, 3070-3075. ! Least motion insertion of CH into H2, which leads to ! a 3rd order hypersaddle point on the 2-B-1 surface. ! ! Literature values are ! FINAL E=-39.25104, C1=0.801, C2=-0.598 ! FREQ= 4805i, 1793i, 1317i, 989, 2914, 3216 ! mean POLARIZABILITY=2.05 ! GAMESS obtains ! FINAL E=-39.2510351247, C1=0.801141, C2=-0.598476 ! FREQ= 4805.54i, 1793.00i, 1317.43i, ! FREQ= 988.81, 2913.52, 3216.42 ! INTENS= 4.54558, 0.09731, 0.00768 ! mean POLARIZABILITY=2.04654 ! $CONTRL SCFTYP=GVB MULT=2 RUNTYP=HESSIAN $END $SYSTEM TIMLIM=1 $END $CPHF POLAR=.TRUE. $END $GUESS GUESS=MOREAD NORB=16 NORDER=1 IORDER(4)=6,4,5 $END $SCF NCO=3 NSETO=1 NO=1 NPAIR=1 CICOEF(1)=0.7,-0.7 $END $DATA Insertion of CH into H2...OS-TCSCF ansatz...DZ basis CNV 2 CARBON 6.0 0.0000000000 0.0000000000 -0.0001357549 S 6 1 4232.61 0.002029 2 634.882 0.015535 3 146.097 0.075411 4 42.4974 0.257121 5 14.1892 0.596555 6 1.9666 0.242517 S 1 1 5.1477 1.0 S 1 1 0.4962 1.0 S 1 1 0.1533 1.0 P 4 1 18.1557 0.018534 2 3.9864 0.115442 3 1.1429 0.386206 4 0.3594 0.640089 P 1 1 0.1146 1.0 HYDROGEN 1.0 0.0000000000 0.0000000000 1.0922959062 DH 0 1.2 1.2 HYDROGEN 1.0 0.0000000000 0.4152229538 -1.4824967459 DH 0 1.2 1.2 $END --- these are 2-A1 ROHF vectors --- --- ROHF ORBITALS --- GENERATED AT 08:23:42 27 JUN 90 (178) INSERTION OF CH INTO H2...OS-TCSCF ANSATZ...DZ BASIS E(ROHF)= -39.2316245004, E(NUC)= 8.0760320442, 12 ITERS $VEC 1 1 6.01223299E-01 4.37813104E-01 2.94657896E-03 1.99293516E-05 0.00000000E+00 1 2 0.00000000E+00 2.78204828E-04 0.00000000E+00 0.00000000E+00-3.34393155E-05 1 3 3.89617542E-04-1.00557055E-04 7.30968454E-05 6.31548309E-05 7.30968454E-05 1 4 6.31548309E-05 2 1-1.15222484E-01-1.56357949E-01 4.45265857E-01 3.36938415E-01 0.00000000E+00 2 2 0.00000000E+00 1.37908901E-01 0.00000000E+00 0.00000000E+00 1.34646319E-02 2 3 2.30527307E-01 1.11715962E-01 9.53350927E-02 5.46906401E-02 9.53350927E-02 2 4 5.46906401E-02 3 1-4.53014036E-03-6.35678474E-03 2.50804119E-02 2.31955189E-02 0.00000000E+00 3 2 0.00000000E+00 3.63771485E-01 0.00000000E+00 0.00000000E+00 5.06895417E-02 3 3 1.67308021E-01 1.07784315E-01-2.48582498E-01-1.89841027E-01-2.48582498E-01 3 4-1.89841027E-01 4 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 2 6.72050107E-01 0.00000000E+00 0.00000000E+00 3.86318467E-01 0.00000000E+00 4 3 0.00000000E+00 0.00000000E+00-6.92604653E-02-1.53091466E-01 6.92604653E-02 4 4 1.53091466E-01 5 1-8.52673367E-02-1.17202718E-01 3.42664153E-01 7.13899297E-01 0.00000000E+00 5 2 0.00000000E+00-4.92008801E-01 0.00000000E+00 0.00000000E+00-2.85208614E-01 5 3-1.93180612E-01-2.26836311E-01-1.80570859E-01-4.06967703E-01-1.80570859E-01 5 4-4.06967703E-01 6 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.44898084E-01 6 2 0.00000000E+00 0.00000000E+00 5.94826099E-01 0.00000000E+00 0.00000000E+00 6 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6 4 0.00000000E+00 7 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7 2 2.97086796E-01 0.00000000E+00 0.00000000E+00 3.75092677E-01 0.00000000E+00 7 3 0.00000000E+00 0.00000000E+00 1.79066341E-01 1.58187692E+00-1.79066341E-01 7 4-1.58187692E+00 8 1 2.58241184E-02 3.70045934E-02-7.45444172E-02-1.10964437E+00 0.00000000E+00 8 2 0.00000000E+00-9.18755348E-01 0.00000000E+00 0.00000000E+00-5.10650323E-01 8 3 1.55205359E-02 1.89492404E+00-1.50757779E-02-1.54912776E-01-1.50757779E-02 8 4-1.54912776E-01 9 1 3.16255019E-03 8.90459461E-03-1.40483874E-01 1.35302983E+00 0.00000000E+00 9 2 0.00000000E+00-2.13794901E-01 0.00000000E+00 0.00000000E+00 3.74190538E+00 9 3-2.07412520E-01-3.04206462E+00 1.71257804E-03 1.05943102E+00 1.71257804E-03 9 4 1.05943102E+00 10 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 10 2-9.34261921E-01 0.00000000E+00 0.00000000E+00 1.25404486E+00 0.00000000E+00 10 3 0.00000000E+00 0.00000000E+00 1.98258759E-02 5.01130477E-01-1.98258759E-02 10 4-5.01130477E-01 11 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.05457673E+00 11 2 0.00000000E+00 0.00000000E+00-1.02724287E+00 0.00000000E+00 0.00000000E+00 11 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 11 4 0.00000000E+00 12 1 1.32196505E-01 2.25616642E-01-1.70201299E+00 1.79657209E+00 0.00000000E+00 12 2 0.00000000E+00 1.81994161E-01 0.00000000E+00 0.00000000E+00-7.95712916E-01 12 3-2.68538324E-01 3.88925990E-01-1.29153769E-01-3.59744433E-01-1.29153769E-01 12 4-3.59744433E-01 13 1-3.22912067E-02-5.03402404E-02 3.78226920E-01-9.04969750E-01 0.00000000E+00 13 2 0.00000000E+00 7.77615950E-02 0.00000000E+00 0.00000000E+00 5.58347008E-01 13 3-2.17238855E-01 4.54951532E-02-8.41410266E-01 1.09834127E+00-8.41410266E-01 13 4 1.09834127E+00 14 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 14 2-3.61539082E-02 0.00000000E+00 0.00000000E+00 2.98703078E-01 0.00000000E+00 14 3 0.00000000E+00 0.00000000E+00-1.09299918E+00 1.63880791E+00 1.09299918E+00 14 4-1.63880791E+00 15 1-5.50473665E-02-8.69324092E-02 5.46285078E-01-1.53018794E+00 0.00000000E+00 15 2 0.00000000E+00 4.84888487E-01 0.00000000E+00 0.00000000E+00-2.13564275E+00 15 3-1.46005259E+00 3.22908173E+00 2.43316921E-01-6.80200033E-01 2.43316921E-01 15 4-6.80200033E-01 16 1-1.76193419E+00 1.91628061E+00-3.66539608E-01 2.82552562E-01 0.00000000E+00 16 2 0.00000000E+00-5.67074504E-03 0.00000000E+00 0.00000000E+00 1.96125812E-02 16 3 4.84581132E-02-1.04279205E-01 5.25570474E-04-2.12429766E-02 5.25570474E-04 16 4-2.12429766E-02 $END

しばらくお待ちください