! 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
Cl   4.7661970404   4.4141099901   1.3299993969
O   -1.3728587921  -0.9500636233  -1.8483827381
N   -1.7406118091  -3.3587107370  -0.3515599520
N   -2.4556396693  -3.9728598276   0.5944265106
N   -2.9437047446  -4.8180220990  -1.4178603999
C   -1.2731177382  -0.9031542994  -0.4385481356
C   -2.5948575090  -0.3809022423   0.2017072041
C   -0.2353037978   0.1542218660   0.0062643109
C   -2.4939064309   1.1283447999  -0.0960566672
C   -0.9998832661   1.4908254507  -0.0465265371
C   -0.8127089559  -2.2976788392  -0.0240669427
C    1.0705346382   0.1545428546  -0.7906392458
C   -2.6171002845  -0.6020195703   1.7167883831
C   -3.8758961782  -0.9629832221  -0.3900709444
C    2.0199979764   1.2046895543  -0.2842638145
C   -2.0409609508  -3.8734002452  -1.5459357625
C    2.6954441163   1.0310202131   0.9224766868
C    2.2216957187   2.3920018140  -0.9811581112
C    3.5396715451   2.0081346380   1.4257086896
C    3.0625048232   3.3835773400  -0.4951722720
C   -3.1629796858  -4.8371779472  -0.0893754649
C    3.7142523293   3.1827879970   0.7097595716
H    0.0234090133  -0.0580010000   1.0481488934
H   -3.0923136976   1.7084278479   0.6083797367
H   -2.9099803319   1.3484036542  -1.0845659398
H   -0.7149301521   2.0727641030  -0.9262197289
H   -0.7580785950   2.1115483906   0.8160589648
H   -0.6397653463  -2.3463448558   1.0483268562
H    0.1379747248  -2.5246656827  -0.5102542678
H    0.8660370070   0.3263025423  -1.8488529687
H    1.5513800818  -0.8253440363  -0.7183513174
H   -2.6712019411  -1.6605141064   1.9758391134
H   -1.7534901874  -0.1762399312   2.2303247657
H   -3.5019476966  -0.1245707981   2.1427774569
H   -4.7358503313  -0.4027027254  -0.0152657403
H   -3.9066795566  -0.9011414986  -1.4779519403
H   -4.0346597983  -2.0032463101  -0.1061466150
H   -1.7424796631  -0.1247944420  -2.1805212554
H   -1.5843823665  -3.5443262202  -2.4647977915
H    2.5654107204   0.1143418545   1.4860695130
H    1.7173526976   2.5536768196  -1.9262190950
H    4.0554873475   1.8530591034   2.3639677398
H    3.2039030495   4.2991445829  -1.0538338501
H   -3.8585100287  -5.5095428063   0.3888348455
*