! 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 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -4.8084611038  -1.2858942825  -1.0695953247
S   -1.8763825530  -0.9737903135   0.9759698884
O   -2.6599659384  -2.1843363412   0.9675663330
O   -1.5724766553  -0.3068041039   2.2236924873
O   -1.1504512466  -2.1101435457  -1.6571617150
O    3.3662519493  -0.3532689715   2.3202827667
O    5.6225666303  -2.3797683868  -1.1973447876
N   -2.1470003108   1.3835169384  -0.3634218559
N   -1.0465394835   1.9025988716   0.1628511950
N   -3.9753837444   1.1568879253  -1.6044174391
N   -0.3897986528  -1.2293092495   0.2928980125
N    1.0820507137  -2.0235951900  -1.3139800015
N    2.2123007266  -1.1674628666   0.5275934870
N    3.3496655146  -2.1955888531  -1.2621112530
C   -2.6407365755   0.1298420536  -0.1143079714
C   -0.7549459758   3.1151246374  -0.2165626083
C    0.4572365018   3.7454820981   0.3892734419
C   -2.9850937421   1.9728426671  -1.2677478066
C    0.0881135498   4.7845285199   1.4505386451
C   -1.5562148172   3.8447150965  -1.1404343797
C   -2.6710575371   3.2801391903  -1.6733626450
C   -3.7630049965   0.0392573091  -0.9167925917
C    1.3171214541   5.4499020636   2.0474186281
C   -0.2247485789  -1.8116399462  -0.9367898387
C    2.2607982114  -1.7797944919  -0.6436149671
C    3.3693683720  -0.9607249863   1.1481341185
C    4.4971190780  -1.9829655724  -0.6335164312
C    4.5798730099  -1.3576624049   0.6064023057
C    2.1213036034   0.0504625252   2.8839173963
C    5.5662290059  -3.0268064783  -2.4659818499
H    1.0825694948   2.9675928558   0.8308807706
H    1.0456246062   4.2212177171  -0.3999757281
H   -0.4931299055   4.3000177138   2.2394248418
H   -0.5625014554   5.5464364443   1.0117993461
H   -1.2602239974   4.8470602769  -1.4175242425
H   -3.3039682602   3.7895432477  -2.3858560445
H    1.9738681571   4.7207919098   2.5258327434
H    1.8997802873   5.9691859829   1.2840228675
H    1.0368926884   6.1843764646   2.8034016289
H    1.1879605699  -2.4680296828  -2.2167449544
H    5.5212761098  -1.1939009268   1.1108360360
H    1.4648999312  -0.8011473748   3.0686504031
H    1.6096346866   0.7814088079   2.2553888561
H    2.3658379896   0.5167999414   3.8346337075
H    4.9902581657  -3.9517839075  -2.4231101003
H    6.5967578909  -3.2593792705  -2.7219978796
H    5.1440633213  -2.3765724801  -3.2328618646
H    0.4551909472  -0.9576855575   0.8157359240
*