! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
S    1.9799551925  -1.7845140352   1.3273684229
F    1.5538617551   2.8393366716   1.9553898472
O    1.0509468289   2.1282558090  -0.6732105240
O    2.0619375910  -0.8746513218   2.4556381988
O    2.4612550765  -3.1396807636   1.4676308907
O   -1.3692853804   2.1686549823  -3.2886722493
O   -0.1604933431   0.4424546185  -1.5017062527
O    0.5429354181  -3.0877529088  -0.9104220172
O   -2.5007600732   0.9172964940   2.8537716149
O   -5.5029804762  -0.0617999366  -0.5433588158
N    3.1444328880   0.7322448289  -1.5820148153
N    0.3690197527  -1.7813582701   0.9392669016
N   -1.4563114800  -2.1431585107  -0.4393817496
N   -1.9471084997  -0.6011568479   1.2354373367
N   -3.4796905041  -1.1134942081  -0.4821080933
C    1.6855904465   1.2515229529   0.2422070048
C    2.5599345412   0.2568160639  -0.4951796695
C    2.4904143189   2.1114957409   1.2130206750
C    2.7634209996  -1.0670214957  -0.0940207436
C    3.4729330865   3.0704973291   0.5916442387
C    3.5948610468  -1.8878313712  -0.8428204498
C    4.2061599789  -1.3653774714  -1.9659103993
C    3.9406540526  -0.0486251126  -2.2968577083
C    0.1563296333   1.6010418678  -1.5052950912
C   -0.1277261864  -2.3852518557  -0.1881354499
C   -0.3656745883   2.6528754118  -2.4578552315
C   -2.3234020577  -1.2443245760   0.1405307708
C   -2.6412990070   2.1185144553  -2.6836229584
C   -2.8186610287   0.2575202560   1.7561406304
C   -4.3355004380  -0.2490315108   0.0434143970
C   -4.0608826313   0.4879559276   1.1893885708
C   -1.2228872259   0.7183744227   3.4487198889
C   -5.8003799616  -0.7899686184  -1.7315089463
H    0.9176056346   0.7363114925   0.8201056542
H    3.0032225368   1.4439396397   1.9071298939
H    3.9259197957   3.6803951913   1.3732423843
H    4.2778099299   2.5287125715   0.0982710801
H    3.0090696391   3.7332760364  -0.1372490780
H    3.7627031798  -2.9175562432  -0.5617993723
H    4.8619158062  -1.9695546305  -2.5757863996
H   -0.2750483268  -1.1809852380   1.4766566712
H    4.3876694753   0.3983479237  -3.1766366387
H    0.4717772228   2.9722804122  -3.0866370446
H   -0.6786974998   3.5350107890  -1.8828070661
H   -3.3533153865   1.8018123521  -3.4449345340
H   -2.6894427325   1.4066410200  -1.8542859831
H   -2.9539502184   3.1000133837  -2.3096549735
H   -4.7658959828   1.1896982292   1.6104154219
H   -1.0347195560  -0.3304304786   3.6783597971
H   -0.4233907578   1.1158718945   2.8221106442
H   -1.2403789851   1.2818472947   4.3778948982
H   -5.8162377695  -1.8652493433  -1.5535508875
H   -6.7911820563  -0.4625710623  -2.0351890825
H   -5.0902186081  -0.5701179391  -2.5293696946
H   -1.8069815934  -2.5875519997  -1.2777346789
*