! 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    1.2944507083   0.0704046209  -0.1411307431
O    1.3180998039  -0.4466442809  -1.6712728003
O    3.9363459501  -0.1663724988  -1.4072039082
O    1.9240097870  -0.9148370641   0.6950733055
O    1.6966410595   1.4510576314  -0.1221006557
O   -2.1939492258   3.7159813470   1.7591288423
O   -6.0100869027   1.2213426406   2.6209543391
O   -0.7600943940  -2.0889831265  -0.1311013398
N   -0.3315288229   0.1317708905   0.1165657882
N   -2.4029700523  -0.7536551379   0.6571979772
N   -2.2768318658   1.5062428440   1.1864293674
N   -4.2087205444   0.2297999460   1.6300778321
C    2.1467937532  -1.5063457177  -2.0137794585
C    3.5292655569  -1.3473787105  -1.8922031161
C    1.5863227490  -2.6684546686  -2.4989574765
C    4.3509928264  -2.4047436309  -2.2638467602
C    2.4177103985  -3.7126155005  -2.8836738946
C    3.7909000784  -3.5772011672  -2.7558052362
C    5.1921982666  -0.0623421706  -0.7373501753
C   -1.1284642744  -0.9836602769   0.1935629546
C   -2.9790861947   0.3856634729   1.1784347983
C    6.2934807888   0.4190814799  -1.6537789632
C   -2.8595239164   2.5779447684   1.7159495629
C   -4.7811882851   1.3073958423   2.1484929673
C   -4.1451855803   2.5413294880   2.2273335896
C   -0.8597722785   3.7571326510   1.2590302976
C   -6.6854552406  -0.0317258828   2.5654617711
H    0.5107304803  -2.7556217193  -2.5720546288
H    5.4267559948  -2.3246245106  -2.1826295624
H    1.9894020014  -4.6277783979  -3.2687170604
H    4.4449217814  -4.3895480070  -3.0440931198
H    5.4516712091  -1.0142816508  -0.2663032889
H    5.0296268137   0.6599884036   0.0633330431
H   -0.7382228278   1.0249190068   0.4395191497
H   -2.9910129347  -1.5765670268   0.6812480726
H    7.2030275668   0.5697292069  -1.0706998791
H    6.5235597927  -0.2924113658  -2.4473205523
H    6.0335004209   1.3725403342  -2.1146338088
H   -4.6198902229   3.4103745977   2.6590076743
H   -0.8203051525   3.5263308409   0.1938338869
H   -0.5216597304   4.7791458968   1.4078217317
H   -0.2013174398   3.0861651463   1.8120878980
H   -7.6631510500   0.1432817249   3.0069362177
H   -6.8124438226  -0.3770823011   1.5393638623
H   -6.1646973172  -0.7975211203   3.1406356300
*