%chk=NB10_Cs_CONF1_EH_sf103_s01_sf.chk
%mem=24gb
%nprocshared=24
#p rpbe1pbe/sdd nosymm 5d 7f SCF=(MaxCycle=150) SCRF=(PCM,read) freq=raman

Test for opt

0 1
 Nb                 0.44274700    0.21360200   -1.80543400
 Nb                 0.28026300    3.60734700   -1.58419200
 Nb                 2.24552500    1.88005700    0.62450200
 O                 -0.07977100    1.54723400    0.00663500
 O                 -0.24562700    4.45336700    0.11792300
 O                 -1.57200100    0.07852500   -1.84619900
 O                 -1.63167100    3.03762000   -1.78869800
 O                  3.94974100    1.90493200    1.10284200
 O                  2.22372700    0.23529300   -0.79946700
 O                  2.09365700    3.15011600   -0.82086200
 O                  0.66531700    1.88286100   -2.63307400
 O                  0.51292600    4.92394400   -2.74032000
 Nb                -0.46729000    0.09009700    1.56061600
 O                  0.05386000   -1.14335200   -0.14849000
 Nb                -2.44844400    1.68343200   -0.66770500
 Nb                -0.62782300    3.39809500    1.72956300
 O                  1.55854600    0.11478100    1.65918000
 O                 -2.24633400   -0.02905100    0.60589800
 O                  1.33303900    2.97254000    1.93948400
 O                 -2.36048000    2.86480100    0.87660000
 O                 -4.15449100    1.75379000   -1.12579500
 O                 -0.78510300    1.53602800    2.69425100
 O                 -0.73761600   -1.44872500    2.60068400
 Nb                -0.39495700   -3.29492900    1.74371200
 Nb                 0.60710100   -3.90795600   -1.65478900
 O                  0.10527300   -4.35682900    0.16393400
 O                  1.51601600   -2.73495300    1.73130000
 Nb                 2.30024400   -1.50916200    0.44104000
 Nb                -2.12167800   -1.72289700   -0.78732800
 O                 -1.14051500   -2.93426300   -1.93908300
 O                  2.11894600   -2.89109500   -0.97034500
 O                  4.01750900   -1.60785900    0.84304100
 O                  0.86497900   -0.85484400   -3.20659800
 O                  1.13280900   -5.51384900   -2.18197000
 O                 -3.78162100   -1.82121200   -1.40129800
 O                 -2.09744200   -2.84616300    0.79280500
 O                 -0.69018300   -4.45367300    3.04033200
 O                 -1.04415600    4.58190600    2.97296200
 Cs                -1.96516100   -1.71932100   -4.65799600
 Cs                -4.04727600   -1.46254800    2.76307100
 Cs                 1.84770500    1.47497300    4.59384100
 Cs                 3.80737200    1.85132900   -3.11406700
 Cs                 3.21295500   -5.32967500    0.90814400
 Cs                -3.19105500    5.55016500   -0.61002200
 H                  1.07137500   -2.09300100   -3.62206300
 O                  1.04873700   -3.17490400   -3.65803900
 H                  1.62536800   -3.62641900   -4.29377900

modifysph

39 2.87 1.1
40 2.87 1.1
41 2.87 1.1
42 2.87 1.1
43 2.87 1.1
44 2.87 1.1


