%chk=NB10_Cs_CONF1_FHEHEHCHCH_freq.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                 0.09497200    0.15369800   -1.75098000
 Nb                 0.39906800    3.52236400   -1.73518100
 Nb                 2.17810600    1.78612800    0.58509800
 O                 -0.12822000    1.61792400   -0.07785500
 O                  0.00326300    4.50469300   -0.06369300
 O                 -1.76436800    0.46592800   -1.96223900
 O                 -1.55935200    3.23554300   -1.92558900
 O                  3.88547000    1.68967000    1.07289800
 O                  2.06877400    0.08618400   -0.79209900
 O                  2.18331500    2.99084200   -0.91399600
 O                  0.66130300    1.72262600   -2.67962000
 O                  0.79290800    4.76644300   -2.94197100
 Nb                -0.83536700    0.18225200    1.48979400
 O                 -0.19622300   -0.97912500   -0.07092200
 Nb                -2.54126400    1.97105300   -0.77078500
 Nb                -0.54700000    3.55285200    1.58034200
 O                  1.34147500    0.11760400    1.71386100
 O                 -2.52258400    0.48849300    0.67544300
 O                  1.39660100    3.01355200    1.84352100
 O                 -2.31042700    3.25827900    0.70477500
 O                 -4.24246900    2.14422000   -1.25419900
 O                 -0.84148800    1.77195000    2.54730700
 O                 -1.21195300   -1.13972300    2.76913900
 Nb                -0.25292100   -4.72565900    1.97329600
 Nb                 0.84590100   -4.76790000   -1.78026600
 O                 -0.03326600   -5.08260700   -0.00032900
 O                  1.11700600   -2.85503000    1.79330100
 Nb                 1.92897000   -1.44298300    0.54396400
 Nb                -2.25809800   -4.55310400   -0.65093600
 O                 -1.13500800   -3.87415100   -1.94826600
 O                  1.91028800   -2.87001500   -0.94429600
 O                  3.61419700   -1.63002100    1.06440800
 O                  0.43566500   -1.19725000   -3.01066900
 O                  0.39923500   -6.18651700   -2.71811800
 O                 -3.93994900   -3.76486100   -1.14155100
 O                 -1.99452000   -3.85195000    1.04432600
 O                 -1.09690200   -6.15272300    2.55712600
 O                 -0.84894000    4.81941800    2.79061100
 Cs                -2.64642100   -1.86306500   -3.75330200
 Cs                -4.20206000   -1.85686000    1.79227800
 Cs                 1.51376300    1.45991900    4.50893900
 Cs                 3.70013700    1.41525100   -3.08393500
 Cs                 4.14457500   -4.66477900    1.15271500
 Cs                -2.65267900    5.96528300   -0.81767700
 O                 -2.51058200   -6.42678400   -0.68973300
 H                 -2.11085200   -7.30818700   -0.70632000
 H                 -4.86390100   -3.93422700   -1.37946500
 O                  1.26649100   -3.55345600   -3.36583300
 H                  1.27165100   -3.88314200   -4.28129600
 H                  0.79098900   -2.14772900   -3.20629500
 H                 -1.01313000   -2.09000800    3.13015400
 O                 -0.74494200   -3.49854200    3.52438400
 H                 -1.23692200   -3.81616800    4.30160300
 H                  2.55157100   -2.73072100   -1.67049400
 O                  2.64860700   -5.46176700   -1.34765300
 H                  2.96803400   -6.31954900   -1.68216800
 H                  1.44210400   -2.82363800    2.71554200
 O                  1.52753700   -5.37733500    2.56747900
 H                  1.63305600   -6.22260900    3.04113700

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


