%chk=NB10_Li_opt_conf2_b2h_f_OPEN_2_sf.chk
%mem=24gb
%nprocshared=24
#p rpbe1pbe/sdd nosymm 5d 7f SCF=(MaxCycle=200) SCRF=(PCM,read) freq=raman

Test for opt

0 1
 Nb                 1.33009400   -0.00293200   -1.78872400
 Nb                 1.26996800    3.38086600   -1.66891200
 Nb                 2.41661100    1.61771900    1.06419800
 O                  0.50039700    1.39561900   -0.24373700
 O                  0.45785500    4.35286400   -0.13561200
 O                 -0.48730400   -0.09569200   -2.53338100
 O                 -0.71301500    3.11793300   -2.39028600
 O                  3.97445000    1.47465900    1.93115600
 O                  2.74161400    0.02458200   -0.32837300
 O                  2.71702800    2.94322300   -0.38000400
 O                  1.55536600    1.66900600   -2.70572200
 O                  1.90642100    4.64723100   -2.70383600
 Nb                -0.64827800    0.19059700    0.96365600
 O                  0.41707600   -1.27680900   -0.35164500
 Nb                -2.43143400    3.51680000   -1.79902000
 Nb                -0.52041000    3.52465100    1.37798400
 O                  1.36272200    0.01001000    1.83538100
 O                 -1.99410600   -0.07500100   -0.29999100
 O                  1.32709200    2.98623400    1.94787900
 O                 -2.10081100    3.49085000   -0.01559900
 O                 -3.92958500    2.28671200   -2.22859000
 O                 -1.17255700    1.73652800    1.94094100
 O                 -0.98375600   -1.37618700    2.01847900
 Nb                -0.60192900   -3.20672500    1.14886200
 Nb                 1.30435700   -3.36382900   -1.81847800
 O                  0.29575500   -4.20768300   -0.32327200
 O                  1.22308400   -2.73965400    1.93993500
 Nb                 2.46997700   -1.65949600    0.92831700
 Nb                -1.67767600   -1.49778400   -1.73375000
 O                 -0.54459200   -2.92873200   -2.49605300
 O                  2.73557100   -2.90548600   -0.47844200
 O                  3.96966000   -1.53195200    1.89766300
 O                  1.88823300   -1.56999800   -2.64691200
 O                  1.91116800   -4.68558700   -2.80984300
 O                 -3.18778600   -1.27837700   -2.67453700
 O                 -1.96916800   -2.80948600   -0.25049700
 O                 -1.30373200   -4.42946700    2.20174100
 O                 -0.99680500    4.78553300    2.49630700
 Li                -3.97562800    0.43527100   -2.80962700
 Li                 4.95400100   -0.04310100    2.50319300
 Li                 2.23430000    4.61441200    0.87737900
 Li                -1.42752900   -4.44836200   -1.40062900
 Li                 0.62637300   -1.26477900    3.22581200
 Li                -0.40952100    1.52196300   -3.56536500
 O                 -2.79530500    5.29180800   -2.22661300
 H                 -2.76260800    6.25203400   -2.11730100
 H                 -4.86087200    2.57813500   -2.15343100

modifysph

39 1.50 1.1
40 1.50 1.1
41 1.50 1.1
42 1.50 1.1
43 1.50 1.1
44 1.50 1.1


