Hi
1)The following is for c1 (after calculation):
$title
$operating system unix
$symmetry c1
$coord file=coord
$user-defined bonds file=coord
$atoms
li 1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53 \
55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101, \
103,105,107,109,111,113,115,117,119,121 \
basis =li def-SV(P) \
jbas =li def-SV(P)
f 2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52, \
54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100, \
102,104,106,108,110,112,114,116,118,120 \
basis =f def-SV(P) \
jbas =f def-SV(P)
ar 122 \
basis =ar def-SV(P) \
jbas =ar def-SV(P)
$basis file=basis
$rundimensions
dim(fock,dens)=827722
natoms=122
nshell=612
nbf(CAO)=1285
nbf(AO)=1224
dim(trafo[SAO<-->AO/CAO])=1407
rhfshells=2
$uhfmo_alpha file=alpha
$uhfmo_beta file=beta
$uhf
$alpha shells
a 1-371 ( 1 )
$beta shells
a 1-370 ( 1 )
$scfiterlimit 300
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$optimize
internal off
cartesian on
global off
basis off logarithm
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$lock off
$dft
weight derivatives
functional pbe
gridsize m4
$disp
$scfconv 9
$scfdamp start=0.700 step=0.050 min=0.050
$scforbitalshift closedshell=.05
$ricore 1500
$rij
$jbas file=auxbasis
$marij
lmaxmom 18
$last step rdgrad
$orbital_max_rnorm 0.19784832412769E-06
$last SCF energy change = -6973.5259
$dipole from ridft
x 0.00688705924863 y 0.00688705073305 z 0.16207396037241 a.u.
| dipole | = 0.4126972166 debye
$end
2)The following is for cs (after calculation):
$title
$operating system unix
$symmetry cs
$coord file=coord
$user-defined bonds file=coord
$atoms
li 1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53 \
55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101, \
103,105,107,109,111,113,115,117,119,121 \
basis =li def-SV(P) \
jbas =li def-SV(P)
f 2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52, \
54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100, \
102,104,106,108,110,112,114,116,118,120 \
basis =f def-SV(P) \
jbas =f def-SV(P)
ar 122 \
basis =ar def-SV(P) \
jbas =ar def-SV(P)
$basis file=basis
$rundimensions
dim(fock,dens)=827722
natoms=122
nshell=612
nbf(CAO)=1285
nbf(AO)=1224
dim(trafo[SAO<-->AO/CAO])=2727
rhfshells=2
$uhfmo_alpha file=alpha
$uhfmo_beta file=beta
$uhf
$alpha shells
a' 1-194 ( 1 )
a" 1-177 ( 1 )
$beta shells
a' 1-193 ( 1 )
a" 1-177 ( 1 )
$scfiterlimit 300
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$optimize
internal off
cartesian on
global off
basis off logarithm
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$lock off
$dft
weight derivatives
functional pbe
gridsize m4
$disp
$scfconv 9
$scfdamp start=0.700 step=0.050 min=0.050
$scforbitalshift closedshell=.05
$ricore 1500
$rij
$jbas file=auxbasis
$marij
lmaxmom 18
$last step rdgrad
$orbital_max_rnorm 0.19671757652964E-06
$last SCF energy change = -6973.5267
$dipole from ridft
x 0.00975456986373 y 0.16242638323577 z -0.00000000001391 a.u.
| dipole | = 0.4135936372 debye
$end
Regards.