Gaussian 16 GINC-CIBELES09 PAULAPLA Optimization imibenconazole_trans CONF25 octanol EM64L-G16RevC.01 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2568413/Gau-11268.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568413/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_trans CONF25 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7273 1.7337 1.7297 1.8167 1.7508 1.335 1.4365 1.3363 1.2612 1.3869 1.3075 1.3091 1.3483 1.5146 1.0892 1.0908 1.5004 1.089 1.0919 1.3898 1.391 1.3862 1.0823 1.3856 1.0834 1.3979 1.3937 1.3841 1.0817 1.3861 1.0817 1.0791 1.3859 1.3831 1.0821 1.3845 1.0814 1.3862 1.0814 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 100.3787 121.5951 110.0045 128.2378 123.4763 102.508 102.691 113.3187 109.2361 108.1128 110.3332 108.6658 106.9514 113.377 109.2084 103.7081 111.582 111.2104 107.3123 120.0879 114.9004 124.9816 120.395 121.0219 118.5826 121.1849 119.8358 118.977 121.0536 120.2137 118.7305 121.4394 120.494 117.877 119.0601 120.1295 120.8042 119.145 120.1437 120.7113 109.9002 123.107 126.9921 119.4748 119.0154 121.5095 121.4035 118.8802 119.7154 119.5501 119.4786 120.9712 118.998 120.1315 120.8704 119.2997 119.8629 120.8373 119.2849 119.8047 120.9099 114.8934 121.7759 123.3284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 63.7567 -61.3395 -175.5033 10.7487 -171.1485 176.1971 0.4726 -96.3589 140.1935 24.1508 78.5241 -44.9236 -160.9663 -0.5803 179.7054 -175.943 4.3428 -173.8204 8.2799 78.1397 -106.9708 -0.2257 179.2419 0.4048 -179.8949 -0.1074 -179.5657 28.9989 -153.0046 151.8423 -30.1613 -91.1968 86.7997 -123.2433 57.0354 0.5665 -179.1548 120.3538 -59.3675 -179.6575 0.9008 0.0705 -179.3712 179.9613 -0.5799 0.235 179.6939 -0.4756 -179.5753 178.9707 -0.1289 -0.1276 179.8754 -179.5943 0.4087 -4.4474 175.3299 -179.466 0.3113 -175.6524 4.0063 -0.5847 179.0741 -179.2992 0.5867 -0.2059 179.6801 179.5959 -0.2901 -0.4071 179.7068 179.8688 -0.2623 0.0905 179.9594 0.4503 -179.7146 -179.2056 0.6295 -179.9707 -0.2368 0.1614 179.8953 179.7043 -0.0283 -0.1291 -179.8617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 685 A 660 A 1069 685 2781.8805904482 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.11D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.51D-07 NBFU= 658 Berny optimization. local minimum Step number 59 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00190 0.00405 0.00511 0.00671 0.01401 0.01690 0.01811 0.01864 0.01957 0.02070 0.02169 0.02190 0.02225 0.02236 0.02266 0.02273 0.02278 0.02282 0.02284 0.02290 0.02315 0.02393 0.02425 0.02625 0.02682 0.02754 0.03115 0.03787 0.05358 0.05582 0.05755 0.06441 0.06685 0.07175 0.10203 0.11364 0.11658 0.12896 0.13882 0.14684 0.15542 0.15854 0.15912 0.15964 0.15980 0.16028 0.16152 0.16256 0.18355 0.21456 0.21767 0.22187 0.22452 0.22631 0.23311 0.23408 0.23873 0.24191 0.24323 0.24642 0.24984 0.25247 0.26249 0.26499 0.27230 0.27643 0.28402 0.30090 0.31235 0.32207 0.32312 0.32700 0.33334 0.34497 0.34664 0.34800 0.35359 0.35511 0.35697 0.35743 0.35781 0.35801 0.35814 0.35983 0.36208 0.36881 0.39982 0.42353 0.42902 0.43263 0.43991 0.45142 0.46091 0.47472 0.47564 0.47697 0.48086 0.48200 0.48434 0.48628 0.49772 0.51854 0.53539 0.56109 0.59644 0.62914 0.83315 -1.17522939e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32592 3.34285 3.33495 3.48993 3.35161 2.57154 2.74080 2.54523 2.39886 2.64898 2.49562 2.50102 2.57459 2.88720 2.05891 2.06301 2.84854 2.05842 2.06558 2.63945 2.64276 2.63213 2.04758 2.63059 2.04980 2.65500 2.64765 2.62501 2.04626 2.62939 2.04646 2.03907 2.62954 2.62553 2.04800 2.62501 2.04450 2.62916 2.04570 2.03982 1.76363 2.12329 1.91357 2.24422 2.14965 1.79168 1.79863 1.99903 1.89427 1.88191 1.90819 1.89529 1.88177 1.99552 1.88951 1.79079 1.94675 1.94234 1.89033 2.10021 2.01863 2.16396 2.09817 2.11294 2.07208 2.11397 2.08971 2.07939 2.11253 2.09374 2.07684 2.12382 2.10002 2.05531 2.07298 2.10475 2.10524 2.07343 2.10513 2.10462 1.92053 2.14339 2.21927 2.08970 2.06887 2.12457 2.11972 2.06871 2.09476 2.08149 2.08042 2.12127 2.06996 2.09986 2.11336 2.07727 2.10030 2.10560 2.07684 2.08687 2.11948 2.00035 2.12724 2.15557 1.13657 -1.04506 -3.04130 0.17377 -2.99663 3.08329 0.00595 -1.63917 2.50654 0.47257 1.42499 -0.71249 -2.74647 -0.00759 3.13528 -3.07921 0.06366 -3.05180 0.12111 1.44436 -1.79574 -0.00253 3.13242 0.00559 -3.13735 -0.00183 -3.13666 0.49788 -2.67370 2.62779 -0.54379 -1.60646 1.50514 -2.12086 1.02216 0.03019 -3.10998 2.14344 -0.99673 -3.14084 0.01702 -0.00064 -3.12597 -3.13479 -0.00582 0.00821 3.13718 -0.01140 -3.13097 3.11402 -0.00555 -0.00349 3.13540 -3.13258 0.00631 -0.09941 3.05191 3.13827 0.00640 -3.05880 0.08153 -0.01192 3.12841 -3.12147 0.01638 -0.00191 3.13594 3.12881 -0.00904 -0.01009 3.13524 -3.13110 0.00858 0.00088 3.14056 0.01002 -3.13523 -3.13029 0.00764 3.14094 -0.00302 0.00128 3.14051 3.13689 -0.00233 -0.00103 -3.14025 0.00004 -0.00005 -0.00001 -0.00009 0.00001 -0.00000 -0.00003 -0.00000 0.00007 0.00009 -0.00000 0.00000 0.00001 -0.00007 -0.00004 -0.00000 -0.00009 -0.00001 -0.00000 -0.00005 -0.00005 -0.00004 -0.00000 0.00001 0.00002 0.00014 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00006 0.00002 0.00003 -0.00005 0.00016 -0.00001 0.00002 -0.00012 0.00001 0.00004 0.00005 0.00005 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00001 0.00010 -0.00021 0.00011 -0.00007 0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00005 0.00019 -0.00016 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00003 0.00003 -0.00000 0.00016 -0.00012 -0.00003 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00011 -0.00008 -0.00006 -0.00019 -0.00015 -0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00010 -0.00014 -0.00014 -0.00016 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00004 0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00008 -0.00004 -0.00006 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00004 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 -0.00004 -0.00005 0.00014 0.00013 -0.00003 -0.00001 0.00010 0.00010 0.00010 0.00007 0.00008 0.00008 0.00002 0.00001 0.00004 0.00003 0.00004 0.00005 -0.00005 -0.00003 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00007 -0.00006 -0.00007 -0.00005 -0.00005 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 3.32591 3.34285 3.33496 3.48994 3.35162 2.57154 2.74079 2.54522 2.39886 2.64898 2.49561 2.50101 2.57459 2.88720 2.05891 2.06300 2.84854 2.05842 2.06558 2.63945 2.64276 2.63213 2.04758 2.63058 2.04980 2.65500 2.64765 2.62500 2.04627 2.62939 2.04647 2.03908 2.62954 2.62553 2.04800 2.62501 2.04450 2.62916 2.04570 2.03982 1.76363 2.12327 1.91357 2.24423 2.14965 1.79168 1.79863 1.99902 1.89427 1.88191 1.90819 1.89530 1.88177 1.99550 1.88952 1.79078 1.94675 1.94235 1.89033 2.10021 2.01863 2.16396 2.09818 2.11293 2.07208 2.11396 2.08971 2.07940 2.11253 2.09375 2.07684 2.12381 2.10004 2.05531 2.07298 2.10475 2.10524 2.07343 2.10513 2.10463 1.92053 2.14338 2.21927 2.08968 2.06887 2.12459 2.11971 2.06871 2.09476 2.08149 2.08042 2.12127 2.06995 2.09986 2.11338 2.07728 2.10030 2.10560 2.07683 2.08687 2.11948 2.00035 2.12724 2.15557 1.13653 -1.04510 -3.04135 0.17392 -2.99650 3.08326 0.00593 -1.63907 2.50664 0.47267 1.42506 -0.71241 -2.74639 -0.00757 3.13528 -3.07917 0.06369 -3.05177 0.12116 1.44431 -1.79576 -0.00253 3.13242 0.00557 -3.13735 -0.00183 -3.13665 0.49789 -2.67370 2.62779 -0.54380 -1.60646 1.50514 -2.12092 1.02209 0.03013 -3.11005 2.14339 -0.99678 -3.14085 0.01701 -0.00064 -3.12597 -3.13477 -0.00580 0.00822 3.13719 -0.01141 -3.13096 3.11402 -0.00554 -0.00350 3.13540 -3.13259 0.00630 -0.09938 3.05194 3.13827 0.00641 -3.05884 0.08150 -0.01194 3.12840 -3.12146 0.01638 -0.00192 3.13593 3.12881 -0.00904 -0.01009 3.13525 -3.13109 0.00857 0.00089 3.14055 0.01003 -3.13522 -3.13029 0.00764 3.14093 -0.00303 0.00129 3.14051 3.13689 -0.00232 -0.00103 -3.14024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000051 0.000789 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.429395e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.76 1.769 1.7648 1.8468 1.7736 1.3608 1.4504 1.3469 1.2694 1.4018 1.3206 1.3235 1.3624 1.5278 1.0895 1.0917 1.5074 1.0893 1.0931 1.3967 1.3985 1.3929 1.0835 1.392 1.0847 1.405 1.4011 1.3891 1.0828 1.3914 1.0829 1.079 1.3915 1.3894 1.0838 1.3891 1.0819 1.3913 1.0825 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0486 121.6553 109.6393 128.5841 123.166 102.6556 103.0537 114.536 108.5338 107.8256 109.3315 108.5922 107.8172 114.3346 108.2608 102.6045 111.5404 111.2881 108.3077 120.3331 115.6587 123.9858 120.2163 121.0623 118.7213 121.1213 119.7318 119.1404 121.039 119.9627 118.9944 121.686 120.3224 117.7608 118.7732 120.5933 120.6213 118.799 120.6148 120.586 110.0381 122.807 127.1549 119.731 118.5375 121.7292 121.4508 118.5282 120.021 119.2605 119.1994 121.5397 118.5998 120.3132 121.0869 119.0191 120.3384 120.6422 118.994 119.5688 121.4371 114.6117 121.8819 123.5052 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 65.1205 -59.8776 -174.2539 9.9564 -171.6942 176.6594 0.3407 -93.9173 143.6143 27.076 81.6458 -40.8226 -157.3609 -0.4348 179.6382 -176.4255 3.6475 -174.8555 6.939 82.7559 -102.8881 -0.1449 179.4742 0.3203 -179.7567 -0.1051 -179.7172 28.5266 -153.1916 150.5613 -31.1569 -92.0434 86.2384 -121.5161 58.5657 1.7296 -178.1887 122.8099 -57.1084 -179.9566 0.9752 -0.0365 -179.1046 -179.6103 -0.3335 0.4703 179.7471 -0.6533 -179.3916 178.4203 -0.318 -0.2001 179.6454 -179.4837 0.3617 -5.6956 174.8615 179.8095 0.3666 -175.2565 4.6713 -0.6832 179.2446 -178.8472 0.9384 -0.1093 179.6763 179.2676 -0.5182 -0.578 179.6363 -179.3987 0.4915 0.0506 179.9408 0.5743 -179.6356 -179.3525 0.4376 179.9625 -0.1728 0.0732 179.9379 179.7305 -0.1334 -0.059 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0514898544 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.530038 0.000000 5.370292 8.530573 0.000000 4.463032 6.938991 8.425459 0.000000 4.190129 7.888221 7.834246 2.924389 0.000000 2.990191 6.266817 5.901749 2.620998 3.621086 0.000000 5.502752 8.997908 8.961005 3.274981 1.334953 4.561944 0.000000 5.212042 8.167449 9.489872 4.173582 2.165698 5.441442 2.238698 0.000000 3.612990 7.626607 6.649534 2.755383 1.436511 2.464692 2.419722 3.562738 0.000000 4.623381 6.012343 8.549644 1.816684 4.574280 2.810386 5.079427 5.693975 4.160195 0.000000 3.302336 6.737552 6.728526 1.750776 2.465770 1.261163 3.325729 4.312421 1.514583 2.740721 0.000000 3.795389 4.511942 8.143976 2.777531 4.944270 2.996776 5.724731 5.845065 4.553869 1.500421 3.194350 0.000000 3.683329 3.984990 7.418605 3.868061 5.816712 3.107773 6.737671 6.906988 5.161386 2.508584 3.784759 1.389812 0.000000 3.831405 3.985858 8.787136 3.266649 4.945916 3.916370 5.729508 5.326489 4.912675 2.517402 3.828781 1.390987 2.390861 0.000000 2.704386 6.429456 4.517407 3.943377 4.207340 1.386909 5.284477 6.076103 2.900885 4.135049 2.333162 4.051319 3.797691 4.875116 0.000000 3.628212 2.699721 7.395382 5.009091 6.574030 4.079885 7.615252 7.451534 5.990365 3.790664 4.779617 2.418336 1.386217 2.773310 4.445367 0.000000 3.773015 2.700381 8.772960 4.553660 5.805632 4.725546 6.727229 5.997427 5.770230 3.795222 4.810174 2.417276 2.770872 1.385619 5.397201 2.410738 0.000000 3.980402 7.338295 8.215045 3.545263 1.336261 4.297303 2.188191 1.309115 2.495052 4.990581 3.263826 5.033182 5.941914 4.673996 4.818256 6.470175 5.313210 0.000000 1.727317 5.722987 3.978292 4.714965 4.510657 2.428978 5.759463 6.077423 3.438758 4.883021 3.149408 4.396585 4.031444 4.914925 1.397851 4.251224 5.097480 4.771015 0.000000 3.986267 7.567742 3.983800 4.893123 5.139279 2.414015 6.068016 7.161157 3.720380 5.057592 3.327011 5.173987 4.784253 6.146515 1.393659 5.470254 6.699102 5.933861 2.391247 0.000000 3.661451 1.733700 8.097284 5.274400 6.554222 4.780428 7.595789 7.032467 6.247455 4.278671 5.205533 2.778270 2.387750 2.389966 5.195504 1.384131 1.386093 6.176080 4.778658 6.386560 0.000000 2.688269 6.323821 2.692812 6.076039 5.604507 3.698765 6.849397 7.132623 4.526390 6.221051 4.451937 5.683258 5.135336 6.179715 2.428964 5.140968 6.186742 5.829892 1.385937 2.774301 5.682265 0.000000 4.495789 8.044594 2.701264 6.212153 6.119800 3.684702 7.106717 8.077649 4.739283 6.357513 4.575277 6.306910 5.749387 7.203688 2.421569 6.195111 7.569847 6.816288 2.768513 1.383095 7.098055 2.410391 0.000000 3.973249 7.479489 1.729674 6.703712 6.311020 4.172427 7.444332 8.055572 5.067805 6.843823 5.019938 6.511725 5.888594 7.207114 2.787736 6.042613 7.338125 6.761434 2.387034 2.389773 6.782116 1.384465 1.386200 0.000000 5.944464 9.093491 9.834956 3.966984 2.061028 5.500729 1.307542 1.348305 3.444414 5.685221 4.264135 6.170996 7.287947 5.881761 6.239339 8.039683 6.775080 2.075394 6.517180 7.159513 7.797584 7.606720 8.162213 8.352939 0.000000 3.062922 7.417533 5.771528 3.652781 2.069032 2.670181 3.220397 3.948307 1.089196 4.827547 2.150992 4.945738 5.336612 5.252630 2.579767 5.968164 5.886568 2.740019 2.764585 3.403974 6.207595 3.673335 4.173087 4.275540 4.086958 0.000000 4.564985 8.619614 6.814742 3.228451 2.056172 2.950903 2.518386 4.191919 1.090846 4.679895 2.131069 5.311985 5.883222 5.818168 3.300805 6.820102 6.758545 3.317813 4.075291 3.734467 7.200225 5.020930 4.739378 5.291497 3.750429 1.751892 0.000000 4.962002 6.488246 8.212468 2.405853 5.085889 2.658543 5.584565 6.484477 4.400601 1.089024 2.920020 2.153906 2.610851 3.422530 3.899488 3.995532 4.570748 5.691485 4.856012 4.566773 4.783874 6.107439 5.876004 6.528604 6.367584 5.029409 4.740331 0.000000 5.593775 6.490602 9.638325 2.330853 5.191135 3.878132 5.486601 6.047590 4.984047 1.091946 3.667409 2.151540 3.234165 2.836369 5.219310 4.431518 4.147770 5.550488 5.962396 6.101995 4.784404 7.305534 7.418372 7.933551 5.962645 5.746722 5.449248 1.756719 0.000000 4.169635 4.831771 7.101446 4.113321 6.167409 2.975090 7.045123 7.513792 5.308204 2.710855 3.878301 2.144650 1.082259 3.375517 3.574544 2.132251 3.853043 6.497177 4.064271 4.288127 3.364795 5.074065 5.256405 5.585735 7.753772 5.492771 5.867882 2.353655 3.476130 0.000000 4.406621 4.830324 9.497711 3.048882 4.619842 4.367711 5.218038 4.681942 4.875945 2.731931 3.963234 2.150656 3.378888 1.083400 5.437629 3.856607 2.129999 4.264985 5.542778 6.717032 3.366326 6.852656 7.837711 7.885464 5.201801 5.353627 5.759016 3.787575 2.791173 4.280047 0.000000 4.085444 2.852511 7.067691 5.901821 7.390397 4.610195 8.478494 8.379807 6.674122 4.652017 5.489396 3.395568 2.144060 3.854974 4.720605 1.081695 3.393198 7.332903 4.448917 5.560961 2.149265 5.091520 6.095969 5.878392 8.969049 6.543875 7.450598 4.663860 5.320881 2.453516 4.938274 0.000000 4.320365 2.851148 9.471624 5.208356 6.147321 5.606380 7.023114 5.959633 6.327276 4.660073 5.542870 3.395193 3.852539 2.143653 6.247567 3.392255 1.081673 5.441156 5.826846 7.590987 2.150045 6.862901 8.422407 8.093769 6.870758 6.419392 7.357505 5.525761 4.896759 4.934711 2.449635 4.289384 0.000000 3.163831 6.507898 7.663898 3.928794 2.127231 4.197791 3.214600 2.139650 2.824713 5.079791 3.408299 4.810620 5.558542 4.352677 4.537683 5.881213 4.741039 1.079060 4.202879 5.752936 5.497466 5.196017 6.518492 6.270169 3.134256 2.725662 3.805719 5.784997 5.737188 6.189168 4.119815 6.693224 4.830897 0.000000 4.841298 8.251205 4.838293 4.802502 5.358050 2.632799 6.095015 7.463534 3.934057 4.959521 3.441928 5.360352 5.062449 6.461180 2.137756 5.947193 7.180891 6.319224 3.371982 1.082109 6.942160 3.856356 2.137213 3.371274 7.277218 3.882445 3.714072 4.309113 5.921939 4.428340 6.967412 6.077851 8.114527 6.301214 0.000000 2.825797 6.111330 2.845250 6.788770 6.122769 4.569530 7.414426 7.404395 5.217350 6.922426 5.230960 6.209316 5.642601 6.514441 3.405384 5.401389 6.307882 6.134415 2.143616 3.855726 5.750742 1.081439 3.393245 2.150044 8.034272 4.287982 5.809497 6.915476 7.984463 5.721282 7.194357 5.299892 6.861165 5.361268 4.937768 0.000000 5.577135 9.020228 2.858135 7.005538 6.946611 4.549925 7.834667 8.968223 5.544520 7.140482 5.417923 7.202485 6.613805 8.175800 3.396424 7.102879 8.583017 7.736251 3.849849 2.138151 8.079995 3.392676 1.081354 2.151193 8.953224 5.037300 5.372908 6.549514 8.168375 6.007531 8.805216 6.934952 9.461465 7.505471 2.457945 4.290906 0.000000 7.010647 9.994697 10.863059 4.707288 3.101133 6.463875 2.087985 2.140261 4.431427 6.411103 5.209403 6.996600 8.181466 6.671175 7.255450 8.967764 7.598722 3.116679 7.584882 8.127034 8.693272 8.674220 9.149883 9.388925 1.078968 5.115512 4.596551 7.101580 6.545508 8.645275 5.889032 9.925616 7.633054 4.146888 8.170329 9.106737 9.901787 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1699740 0.1434429 0.0969426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.640359 0.000000 5.426852 8.861262 0.000000 4.577650 7.020977 8.514103 0.000000 4.359146 8.080452 7.875565 2.998203 0.000000 3.035685 6.389491 5.958858 2.651630 3.659471 0.000000 5.689232 9.183081 9.016863 3.332789 1.360801 4.606565 0.000000 5.428328 8.432050 9.554988 4.304369 2.187980 5.529606 2.258067 0.000000 3.741002 7.787549 6.681129 2.797614 1.450369 2.472651 2.454983 3.600230 0.000000 4.720465 6.059693 8.675886 1.846794 4.682590 2.870365 5.169920 5.877042 4.230968 0.000000 3.403656 6.864404 6.791172 1.773595 2.505646 1.269421 3.365682 4.395793 1.527839 2.794945 0.000000 3.913637 4.552392 8.333211 2.824374 5.090147 3.091731 5.851293 6.065796 4.663988 1.507384 3.284620 0.000000 3.736678 4.023740 7.604006 3.903888 5.935118 3.181544 6.845194 7.099082 5.245425 2.518385 3.851318 1.396739 0.000000 4.018069 4.024338 9.030134 3.332254 5.143857 4.035150 5.901612 5.609025 5.070147 2.530489 3.952080 1.398490 2.404993 0.000000 2.743018 6.614839 4.560206 3.986841 4.228187 1.401778 5.318125 6.140503 2.895604 4.215335 2.350184 4.181213 3.916654 5.038135 0.000000 3.682809 2.731468 7.634200 5.054802 6.711534 4.164229 7.743646 7.662366 6.094954 3.806834 4.861286 2.429397 1.392861 2.788892 4.587029 0.000000 3.961967 2.732546 9.060457 4.619767 6.009478 4.847894 6.909616 6.286517 5.936295 3.813840 4.936244 2.429228 2.787663 1.392046 5.576896 2.426454 0.000000 4.184292 7.593368 8.271113 3.669893 1.346877 4.375697 2.213115 1.323482 2.520765 5.164466 3.342097 5.249959 6.125955 4.955394 4.871348 6.672887 5.599447 0.000000 1.760001 5.919879 4.014798 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3.410915 2.155877 3.871694 4.847406 1.082837 3.406680 7.509658 4.548283 5.749177 2.152775 5.232046 6.314729 6.071409 9.122583 6.614694 7.530519 4.684520 5.360168 2.471636 4.956339 0.000000 4.532755 2.871422 9.780926 5.284989 6.377259 5.735503 7.232570 6.285728 6.514954 4.684668 5.681091 3.411479 3.870598 2.155456 6.435008 3.406176 1.082942 5.758624 6.055508 7.791234 2.154586 7.124398 8.660036 8.352017 7.129784 6.601005 7.536355 5.548294 4.911339 4.953977 2.469398 4.298923 0.000000 3.383424 6.808297 7.728413 4.062400 2.133832 4.289519 3.239826 2.154287 2.845835 5.276601 3.496450 5.063246 5.778373 4.680901 4.603288 6.124953 5.084040 1.079032 4.322583 5.772917 5.788336 5.293991 6.536941 6.316239 3.161566 2.704391 3.811229 5.944138 5.934503 6.354714 4.472728 6.905103 5.207116 0.000000 4.884224 8.466726 4.881018 4.795602 5.281105 2.640452 6.012201 7.428706 3.841542 5.027828 3.404342 5.486000 5.212310 6.601643 2.141940 6.125889 7.349253 6.283143 3.382364 1.083755 7.120193 3.873640 2.147456 3.381966 7.220847 3.799761 3.576725 4.375363 5.977917 4.562517 7.085733 6.271429 8.284379 6.290649 0.000000 2.845034 6.361330 2.870261 6.878381 6.224388 4.598799 7.540116 7.546891 5.289427 7.018670 5.297334 6.353658 5.752685 6.728094 3.419915 5.552074 6.558087 6.257534 2.150920 3.871825 5.970688 1.081902 3.407954 2.156866 8.179344 4.351334 5.856490 6.970588 8.089176 5.762677 7.419515 5.413966 7.142402 5.488923 4.955516 0.000000 5.623436 9.308296 2.877898 7.035668 6.896631 4.578644 7.784389 8.945008 5.490479 7.234860 5.420878 7.362820 6.794205 8.367147 3.413039 7.330040 8.814008 7.712418 3.863590 2.149803 8.322096 3.405235 1.082540 2.154727 8.918045 4.989879 5.271421 6.629380 8.254808 6.156831 8.977472 7.178551 9.700732 7.501848 2.478403 4.302330 0.000000 7.220033 10.206234 10.927098 4.796868 3.134978 6.533911 2.101199 2.155214 4.477597 6.539615 5.272561 7.154372 8.321513 6.872365 7.309795 9.126128 7.809267 3.144543 7.705286 8.117137 8.875654 8.782010 9.142362 9.431147 1.079426 5.160628 4.642458 7.205069 6.662592 8.751394 6.116587 10.070298 7.874610 4.174727 8.107389 9.253686 9.859141 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1612588 0.1400117 0.0927811 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 670 670 670 670 670 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2717.8830821037 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482979828 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2760.5421952392 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0512140201 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2731.4512017842 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0494987501 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2722.7189530879 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0488581562 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2726.8432835189 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0493025092 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2723.2382519926 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489060570 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2722.9105599212 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0488726651 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2727.4317968311 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491963736 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2728.8253355654 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492500037 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2725.2900974425 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490220104 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.7402454353 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0495606839 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2727.3040950720 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491458043 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2723.5710660296 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489132183 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2731.3583584098 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0494422997 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2726.6297867342 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491144491 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2723.8962658344 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489340642 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.0805704502 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0494167475 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2725.4047036967 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490800722 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2737.4842453024 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498036479 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2738.5969701080 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497695825 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.9889966902 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0493510471 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2727.6268804735 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491865245 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.8996102417 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497262731 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.1045448731 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0493349800 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.1540504047 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0495802816 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2723.9312865395 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489532569 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2740.2231193866 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498758764 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.9104068858 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496792135 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.9114986411 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496225219 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2738.3660269287 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498099483 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2802.7221104870 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537644053 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.4974863909 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0494886250 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.8316307545 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496207217 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.9032959450 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496223373 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2745.9068861157 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0502285961 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2743.9109810931 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0502339042 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2738.3544211862 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498038751 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.8873442894 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496946606 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.7279805505 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0500438686 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2747.1203275195 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0503139564 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.3209266604 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492777506 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2743.5757982879 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0501211526 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2739.8902046445 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498785115 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2741.3720784518 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0499636850 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2737.0271345583 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497228419 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2776.6046688902 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0524654469 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2746.2351764638 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0503217791 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.2407316961 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0500267619 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2741.8682035134 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0500072757 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2738.9613043365 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498404045 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.8258516792 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0495777134 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2739.9226008359 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498979374 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2741.4625947483 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0499830654 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2738.6758244674 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498197232 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.3178525092 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496552796 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2737.1246476701 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497088706 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2737.5287594419 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497424843 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2737.6546839888 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497509289 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.44D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 669 669 669 669 669 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19712814016 -2653.39682580545 -0.199697665288 -2653.72652489022 -0.329699084774 -2653.77177522706 -0.045250336841 -2653.80133866609 -0.029563439026 -2653.80196780569 -0.000629139605 -2653.80209602676 -0.000128221070 -2653.80210556593 -0.000009539164 -2653.80210625515 -0.000000689220 -2653.80210646401 -0.000000208861 -2653.80210647169 -0.000000007679 -2653.80210647363 -0.000000001943 -2653.80210647391 -0.000000000284 -2653.80210647354 0.000000000370 -2653.80210647381 -0.000000000265 -2653.80210647404 -0.000000000230 -2653.80210647 16 2.647033450896e+03 -1.182492264844e+04 3.742266015870e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 6.07199139e-01 -5.56140441e-01 1.55524310e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007510565 0.002010093 0.013200408 -0.005946388 -0.011501756 0.007883938 0.006836189 -0.013966679 -0.001032676 0.000149406 0.012474904 0.001733278 0.001032812 -0.011700033 -0.003537298 -0.005438617 -0.001998042 -0.006782540 0.007956512 0.012334774 -0.011731946 -0.003621220 0.004276629 0.014521087 0.005269305 -0.005899495 -0.004718840 -0.005528743 0.000478112 -0.005131618 0.003120571 0.003067397 0.000938681 -0.001482949 0.001330133 -0.001734226 0.000280338 -0.001043853 -0.004827168 0.000040091 0.003798422 0.003036589 0.002236772 -0.001024290 -0.001106486 -0.000795926 -0.003847748 -0.003501321 -0.000968260 0.001730270 0.004886449 -0.004375420 -0.015294995 0.004629225 0.003298606 -0.003412341 -0.005132111 0.000771856 0.001702332 -0.004596949 0.003184018 0.005766592 -0.003889761 -0.000171876 -0.003534820 0.003818270 0.002480804 0.000168530 -0.004692915 -0.003768793 0.007435184 0.000790297 0.002616351 0.016515451 0.006947376 -0.000930045 -0.000827816 0.000587626 0.000326831 0.000888064 -0.000344302 0.000755381 -0.000797587 -0.000256473 -0.000383273 0.001275683 0.000873887 0.000613402 0.000134288 -0.000920261 0.000371032 0.000936039 0.000070097 -0.000344803 -0.001162403 0.000174008 -0.000439822 -0.000472728 0.001118094 -0.000071323 -0.000248861 -0.000607126 -0.000163371 0.001258805 -0.000507571 -0.000093037 -0.000423487 0.000398653 0.000719898 -0.000921753 -0.000612728 -0.000025744 0.000496984 0.000056354 0.016515451 0.004998161 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80702278102 -2653.80702622389 -0.000003442863 -2653.80702619015 0.000000033738 -2653.80702626389 -0.000000073743 -2653.80702626583 -0.000000001937 -2653.80702626645 -0.000000000623 -2653.80702626645 0.000000000002 -2653.80702626632 0.000000000128 -2653.80702626645 -0.000000000125 -2653.80702627 9 2.646229390446e+03 -1.173582254556e+04 3.698188961374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT370813.200S Sun Jul 25 04:00:00 2021 6.46875579e-01 -4.87081940e-01 1.61246555e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8070263 4.175E-9 2.229E-5 0.9794769,-6.241884,5.2624071,-7.5660402,-0.5398274,-6.0069978 C01 [X(C17H13Cl3N4S1)] 0.3406435 0.2652453 -1.7519557 0.000058223 -0.000042483 0.000096891 0.000031297 0.000021801 -0.000029367 0.000002358 0.000011543 -0.000006611 -0.000040597 -0.000005468 0.000033968 -0.000007491 0.000034426 -0.000005771 -0.000023694 -0.000022160 -0.000034213 0.000019817 -0.000005321 0.000003802 0.000018160 -0.000006608 -0.000009648 -0.000073781 0.000030018 0.000010135 0.000009831 -0.000009890 0.000016818 0.000000635 -0.000002262 -0.000001127 -0.000027835 -0.000002969 -0.000001246 0.000008446 0.000021189 -0.000004506 0.000034537 -0.000025198 -0.000007736 0.000032702 -0.000009392 -0.000027070 0.000013859 -0.000006963 -0.000015036 -0.000005908 -0.000012083 -0.000002901 -0.000056438 -0.000031151 -0.000033765 -0.000017499 -0.000032570 -0.000006520 -0.000005474 -0.000002001 0.000011898 -0.000002758 -0.000016396 0.000014306 -0.000004386 0.000021597 0.000002572 -0.000006129 0.000008379 0.000004937 0.000006865 -0.000016546 0.000001534 -0.000013650 0.000019000 -0.000003611 0.000042719 0.000059341 -0.000013203 -0.000003233 -0.000005631 0.000000851 0.000007612 0.000025121 0.000003161 0.000000185 -0.000006144 -0.000008838 0.000002225 0.000000655 0.000004770 0.000044345 0.000015955 -0.000006902 -0.000001898 0.000008016 0.000004446 -0.000018472 -0.000013827 0.000002490 -0.000021487 -0.000009649 0.000017657 -0.000000922 0.000004530 0.000001504 0.000010249 -0.000006698 -0.000017537 -0.000007517 0.000005475 0.000002145 -0.000004899 0.000004363 0.000001723 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES09 PAULAPLA Optimization imibenconazole_trans CONF25 octanol EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_trans CONF25 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/CONF25/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.76 1.769 1.7648 1.8468 1.7736 1.3608 1.4504 1.3469 1.2694 1.4018 1.3206 1.3235 1.3624 1.5278 1.0895 1.0917 1.5074 1.0893 1.0931 1.3967 1.3985 1.3929 1.0835 1.392 1.0847 1.405 1.4011 1.3891 1.0828 1.3914 1.0829 1.079 1.3915 1.3894 1.0838 1.3891 1.0819 1.3913 1.0825 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0486 121.6553 109.6393 128.5841 123.166 102.6556 103.0537 114.536 108.5338 107.8256 109.3315 108.5922 107.8172 114.3346 108.2608 102.6045 111.5404 111.2881 108.3077 120.3331 115.6587 123.9858 120.2163 121.0623 118.7213 121.1213 119.7318 119.1404 121.039 119.9627 118.9944 121.686 120.3224 117.7608 118.7732 120.5933 120.6213 118.799 120.6148 120.586 110.0381 122.807 127.1549 119.731 118.5375 121.7292 121.4508 118.5282 120.021 119.2605 119.1994 121.5397 118.5998 120.3132 121.0869 119.0191 120.3384 120.6422 118.994 119.5688 121.4371 114.6117 121.8819 123.5052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 65.1205 -59.8776 -174.2539 9.9564 -171.6942 176.6594 0.3407 -93.9173 143.6143 27.076 81.6458 -40.8226 -157.3609 -0.4348 179.6382 -176.4255 3.6475 -174.8555 6.939 82.7559 -102.8881 -0.1449 179.4742 0.3203 -179.7567 -0.1051 -179.7172 28.5266 -153.1916 150.5613 -31.1569 -92.0434 86.2384 -121.5161 58.5657 1.7296 -178.1887 122.8099 -57.1084 -179.9566 0.9752 -0.0365 -179.1046 -179.6103 -0.3335 0.4703 179.7471 -0.6533 -179.3916 178.4203 -0.318 -0.2001 179.6454 -179.4837 0.3617 -5.6956 174.8615 179.8095 0.3666 -175.2565 4.6713 -0.6832 179.2446 -178.8472 0.9384 -0.1093 179.6763 179.2676 -0.5182 -0.578 179.6363 -179.3987 0.4915 0.0506 179.9408 0.5743 -179.6356 -179.3525 0.4376 179.9625 -0.1728 0.0732 179.9379 179.7305 -0.1334 -0.059 -179.9229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00126 0.00172 0.00437 0.00705 0.00811 0.00954 0.01566 0.01642 0.01702 0.01721 0.01765 0.01818 0.02054 0.02179 0.02202 0.02331 0.02436 0.02478 0.02568 0.02580 0.02661 0.02796 0.02841 0.02893 0.02907 0.03052 0.03517 0.03658 0.04740 0.05050 0.05174 0.05768 0.06592 0.07300 0.08302 0.09063 0.09269 0.10982 0.11173 0.11224 0.11459 0.11695 0.11730 0.11794 0.12215 0.12464 0.12799 0.13441 0.14797 0.15126 0.15368 0.15608 0.16679 0.17201 0.17504 0.17965 0.18407 0.19192 0.19261 0.19422 0.19802 0.20501 0.21068 0.22418 0.23213 0.23583 0.24020 0.24921 0.25259 0.25370 0.25601 0.29261 0.30756 0.31572 0.32030 0.33565 0.33816 0.34400 0.34446 0.34976 0.35507 0.35543 0.35856 0.35983 0.36093 0.36118 0.36172 0.36358 0.36898 0.37228 0.37988 0.38686 0.40187 0.41143 0.41890 0.42111 0.44392 0.45208 0.46256 0.46310 0.46402 0.48928 0.49923 0.50493 0.51191 0.55518 0.60851 0.75102 Angle between quadratic step and forces= 73.50 degrees. 1 2 3 0.02272197 0.00013822 0.00000001 0.00007447 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32592 3.34285 3.33495 3.48993 3.35161 2.57154 2.74080 2.54523 2.39886 2.64898 2.49562 2.50102 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0.00117 -0.00185 -0.00296 0.00094 -0.00017 0.00261 0.00222 -0.00004 -0.00043 0.00020 -0.00034 0.00058 0.00003 -0.00075 -0.00021 -0.00026 0.00029 -0.00105 -0.00039 0.00006 0.00072 0.00036 -0.00031 0.00075 0.00008 0.00065 0.00027 -0.00002 -0.00040 -0.00086 -0.00048 -0.00019 0.00019 0.00033 -0.00027 -0.00003 -0.00065 0.00026 0.00006 0.00036 0.00009 -0.00021 -0.00039 -0.00002 -0.00000 -0.00000 -0.00037 -0.00007 -0.00004 0.00020 -0.00003 0.00009 0.00002 -0.00035 -0.00017 0.00010 0.00010 -0.00003 0.00036 0.00009 0.00009 0.00000 -0.00023 0.00003 -0.00004 0.00003 -0.00014 -0.00000 -0.00010 -0.00005 -0.00002 -0.00003 0.00000 -0.00034 -0.00032 -0.00008 0.00034 0.00254 0.00009 0.00008 -0.00096 0.00090 -0.00071 0.00069 0.00015 -0.00005 0.00047 0.00012 0.00003 -0.00041 0.00017 -0.00038 -0.00020 -0.00132 0.00154 -0.00078 0.00068 0.00010 -0.00001 -0.00004 0.00005 -0.00005 -0.00009 0.00012 0.00089 -0.00088 -0.00024 -0.00009 0.00015 -0.00005 -0.00002 0.00009 -0.00007 -0.00002 0.00048 -0.00046 0.00083 -0.00066 -0.00017 0.00029 -0.00023 -0.00006 -0.00020 0.00013 0.00007 0.00030 0.00007 -0.00037 -0.00004 -0.00005 0.00009 0.00003 0.00011 -0.00014 -0.00007 0.00006 0.00000 -0.01263 -0.01253 -0.01216 0.00070 0.00116 -0.00057 0.00029 -0.01276 -0.01367 -0.01371 -0.01381 -0.01472 -0.01476 -0.00034 -0.00118 0.00063 -0.00022 0.00408 0.00363 -0.00757 -0.01039 -0.00015 -0.00024 0.00023 0.00112 -0.00005 0.00005 0.00715 0.00759 0.00817 0.00862 0.00859 0.00903 -0.00970 -0.01033 -0.00950 -0.01014 -0.01016 -0.01080 -0.00032 0.00020 0.00030 0.00082 -0.00024 -0.00109 -0.00087 -0.00172 0.00029 -0.00008 -0.00022 -0.00059 0.00082 0.00033 0.00166 0.00117 -0.00185 -0.00297 0.00094 -0.00017 0.00260 0.00222 -0.00004 -0.00043 0.00020 -0.00034 0.00058 0.00003 -0.00075 -0.00021 -0.00026 0.00029 -0.00105 -0.00039 0.00006 0.00072 0.00036 -0.00031 0.00075 0.00008 0.00065 0.00027 -0.00002 -0.00040 -0.00086 -0.00048 -0.00019 0.00019 3.32625 3.34258 3.33492 3.48929 3.35187 2.57160 2.74116 2.54532 2.39864 2.64858 2.49560 2.50101 2.57459 2.88683 2.05884 2.06297 2.84874 2.05839 2.06567 2.63948 2.64241 2.63196 2.04768 2.63068 2.04977 2.65536 2.64773 2.62509 2.04627 2.62917 2.04649 2.03903 2.62957 2.62539 2.04800 2.62492 2.04445 2.62914 2.04567 2.03982 1.76329 2.12297 1.91349 2.24455 2.15219 1.79177 1.79870 1.99807 1.89518 1.88120 1.90888 1.89544 1.88172 1.99598 1.88963 1.79082 1.94634 1.94251 1.88994 2.10001 2.01730 2.16550 2.09739 2.11361 2.07218 2.11396 2.08967 2.07944 2.11248 2.09366 2.07697 2.12471 2.09914 2.05507 2.07289 2.10490 2.10519 2.07342 2.10521 2.10455 1.92051 2.14386 2.21881 2.09053 2.06821 2.12441 2.12000 2.06848 2.09471 2.08129 2.08055 2.12134 2.07026 2.09993 2.11300 2.07724 2.10025 2.10569 2.07687 2.08698 2.11933 2.00028 2.12731 2.15558 1.12393 -1.05759 -3.05347 0.17447 -2.99547 3.08272 0.00623 -1.65192 2.49288 0.45886 1.41117 -0.72721 -2.76123 -0.00793 3.13409 -3.07858 0.06344 -3.04773 0.12473 1.43680 -1.80613 -0.00268 3.13217 0.00582 -3.13622 -0.00188 -3.13661 0.50503 -2.66610 2.63596 -0.53517 -1.59787 1.51418 -2.13055 1.01183 0.02069 -3.12012 2.13328 -1.00753 -3.14116 0.01722 -0.00034 -3.12515 -3.13503 -0.00691 0.00734 3.13546 -0.01111 -3.13105 3.11380 -0.00614 -0.00267 3.13573 -3.13092 0.00749 -0.10126 3.04894 3.13921 0.00623 -3.05620 0.08375 -0.01197 3.12798 -3.12127 0.01603 -0.00133 3.13597 3.12806 -0.00925 -0.01035 3.13553 -3.13214 0.00819 0.00095 3.14128 0.01039 -3.13554 -3.12954 0.00772 3.14158 -0.00275 0.00126 3.14011 3.13603 -0.00281 -0.00122 -3.14005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000051 0.092193 0.022725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.445534e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2737.6546839888 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497509289 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.640359 0.000000 5.426852 8.861262 0.000000 4.577650 7.020977 8.514103 0.000000 4.359146 8.080452 7.875565 2.998203 0.000000 3.035685 6.389491 5.958858 2.651630 3.659471 0.000000 5.689232 9.183081 9.016863 3.332789 1.360801 4.606565 0.000000 5.428328 8.432050 9.554988 4.304369 2.187980 5.529606 2.258067 0.000000 3.741002 7.787549 6.681129 2.797614 1.450369 2.472651 2.454983 3.600230 0.000000 4.720465 6.059693 8.675886 1.846794 4.682590 2.870365 5.169920 5.877042 4.230968 0.000000 3.403656 6.864404 6.791172 1.773595 2.505646 1.269421 3.365682 4.395793 1.527839 2.794945 0.000000 3.913637 4.552392 8.333211 2.824374 5.090147 3.091731 5.851293 6.065796 4.663988 1.507384 3.284620 0.000000 3.736678 4.023740 7.604006 3.903888 5.935118 3.181544 6.845194 7.099082 5.245425 2.518385 3.851318 1.396739 0.000000 4.018069 4.024338 9.030134 3.332254 5.143857 4.035150 5.901612 5.609025 5.070147 2.530489 3.952080 1.398490 2.404993 0.000000 2.743018 6.614839 4.560206 3.986841 4.228187 1.401778 5.318125 6.140503 2.895604 4.215335 2.350184 4.181213 3.916654 5.038135 0.000000 3.682809 2.731468 7.634200 5.054802 6.711534 4.164229 7.743646 7.662366 6.094954 3.806834 4.861286 2.429397 1.392861 2.788892 4.587029 0.000000 3.961967 2.732546 9.060457 4.619767 6.009478 4.847894 6.909616 6.286517 5.936295 3.813840 4.936244 2.429228 2.787663 1.392046 5.576896 2.426454 0.000000 4.184292 7.593368 8.271113 3.669893 1.346877 4.375697 2.213115 1.323482 2.520765 5.164466 3.342097 5.249959 6.125955 4.955394 4.871348 6.672887 5.599447 0.000000 1.760001 5.919879 4.014798 4.790527 4.593834 2.451097 5.860097 6.201961 3.493985 4.971360 3.204818 4.532124 4.135436 5.105679 1.404967 4.384163 5.309290 4.881608 0.000000 4.031098 7.796820 4.022779 4.916675 5.105954 2.431275 6.039678 7.168550 3.667984 5.139410 3.320426 5.314439 4.936224 6.313415 1.401075 5.654500 6.893764 5.934856 2.402226 0.000000 3.780277 1.768959 8.381235 5.325137 6.722088 4.880733 7.749805 7.278068 6.381636 4.290863 5.306203 2.783519 2.394215 2.395831 5.358997 1.389094 1.391416 6.415941 4.959304 6.582284 0.000000 2.715480 6.570777 2.724072 6.153045 5.674677 3.726956 6.939839 7.239408 4.573199 6.316426 4.505858 5.831221 5.260545 6.386292 2.442637 5.307261 6.426595 5.921315 1.391494 2.789933 5.900951 0.000000 4.540920 8.317178 2.733749 6.248264 6.093718 3.709097 7.086713 8.084272 4.701469 6.448330 4.583995 6.462066 5.916263 7.394546 2.434073 6.406702 7.797571 6.817434 2.781051 1.389371 7.330017 2.425129 0.000000 4.005417 7.755990 1.764781 6.756922 6.325519 4.194471 7.473619 8.101703 5.067198 6.934389 5.047478 6.663849 6.037632 7.408617 2.795427 6.240650 7.579029 6.796899 2.390895 2.396133 7.018295 1.389096 1.391289 0.000000 6.155729 9.316483 9.901640 4.066363 2.093629 5.574263 1.320624 1.362415 3.489286 5.824627 4.332255 6.343359 7.438815 6.102619 6.295786 8.209281 7.003584 2.102927 6.638802 7.153782 7.993937 7.714579 8.159546 8.397293 0.000000 3.159398 7.569062 5.804434 3.678666 2.072493 2.657613 3.261881 3.964508 1.089528 4.878495 2.150221 5.036896 5.402239 5.395539 2.555494 6.057704 6.043749 2.735262 2.801011 3.349295 6.332281 3.710502 4.136121 4.272107 4.126799 0.000000 4.677599 8.773077 6.808378 3.276371 2.065132 2.953039 2.553752 4.218866 1.091696 4.748568 2.142351 5.414619 5.959324 5.965674 3.276435 6.915687 6.914547 3.331169 4.108602 3.645146 7.324810 5.041483 4.659962 5.256836 3.790490 1.762601 0.000000 5.020160 6.533323 8.307491 2.420294 5.162619 2.695331 5.648313 6.633461 4.441345 1.089267 2.946801 2.159725 2.617643 3.434975 3.954885 4.008881 4.588451 5.829192 4.907471 4.633351 4.794361 6.166517 5.946547 6.589613 6.478524 5.052717 4.779307 0.000000 5.702266 6.544846 9.765357 2.342316 5.286080 3.931857 5.556507 6.230768 5.039746 1.093059 3.707387 2.159486 3.259372 2.835862 5.295240 4.461090 4.159740 5.720717 6.054211 6.175392 4.801766 7.404967 7.503068 8.023474 6.090645 5.786975 5.501350 1.768979 0.000000 4.164892 4.872079 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2.154586 7.124398 8.660036 8.352017 7.129784 6.601005 7.536355 5.548294 4.911339 4.953977 2.469398 4.298923 0.000000 3.383424 6.808297 7.728413 4.062400 2.133832 4.289519 3.239826 2.154287 2.845835 5.276601 3.496450 5.063246 5.778373 4.680901 4.603288 6.124953 5.084040 1.079032 4.322583 5.772917 5.788336 5.293991 6.536941 6.316239 3.161566 2.704391 3.811229 5.944138 5.934503 6.354714 4.472728 6.905103 5.207116 0.000000 4.884224 8.466726 4.881018 4.795602 5.281105 2.640452 6.012201 7.428706 3.841542 5.027828 3.404342 5.486000 5.212310 6.601643 2.141940 6.125889 7.349253 6.283143 3.382364 1.083755 7.120193 3.873640 2.147456 3.381966 7.220847 3.799761 3.576725 4.375363 5.977917 4.562517 7.085733 6.271429 8.284379 6.290649 0.000000 2.845034 6.361330 2.870261 6.878381 6.224388 4.598799 7.540116 7.546891 5.289427 7.018670 5.297334 6.353658 5.752685 6.728094 3.419915 5.552074 6.558087 6.257534 2.150920 3.871825 5.970688 1.081902 3.407954 2.156866 8.179344 4.351334 5.856490 6.970588 8.089176 5.762677 7.419515 5.413966 7.142402 5.488923 4.955516 0.000000 5.623436 9.308296 2.877898 7.035668 6.896631 4.578644 7.784389 8.945008 5.490479 7.234860 5.420878 7.362820 6.794205 8.367147 3.413039 7.330040 8.814008 7.712418 3.863590 2.149803 8.322096 3.405235 1.082540 2.154727 8.918045 4.989879 5.271421 6.629380 8.254808 6.156831 8.977472 7.178551 9.700732 7.501848 2.478403 4.302330 0.000000 7.220033 10.206234 10.927098 4.796868 3.134978 6.533911 2.101199 2.155214 4.477597 6.539615 5.272561 7.154372 8.321513 6.872365 7.309795 9.126128 7.809267 3.144543 7.705286 8.117137 8.875654 8.782010 9.142362 9.431147 1.079426 5.160628 4.642458 7.205069 6.662592 8.751394 6.116587 10.070298 7.874610 4.174727 8.107389 9.253686 9.859141 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1612588 0.1400117 0.0927811 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.44D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 669 665 668 668 669 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80702626651 -2653.80702626605 0.000000000463 -2653.80702627 2 2.646229390140e+03 -1.173582254567e+04 3.698188961782e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.75D+02 5.78D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 5.79D+01 1.17D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 5.69D-01 5.16D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.42D-03 3.37D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.19D-05 2.98D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.91D-08 1.51D-05. 64 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 5.07D-11 4.12D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 6.76D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.09D-14 Solved reduced A of dimension 751 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.741 35.835 355.444 12.281 -56.502 343.406 505.524 45.619 400.347 22.437 -74.313 416.802 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67544S Sun Jul 25 05:10:28 2021 6.46875411e-01 -4.87081892e-01 1.61246528e+00 4.50740831e+02 3.58353726e+01 3.55444059e+02 1.22810628e+01 -5.65018760e+01 3.43405551e+02 -15.1130 -4.1254 0.0013 0.0016 0.0019 3.7323 12.3622 19.4559 22.2767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6999 18.5404 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0.000002360 0.000011541 -0.000006612 -0.000040596 -0.000005468 0.000033966 -0.000007491 0.000034422 -0.000005768 -0.000023692 -0.000022155 -0.000034212 0.000019818 -0.000005321 0.000003797 0.000018161 -0.000006607 -0.000009651 -0.000073782 0.000030013 0.000010134 0.000009833 -0.000009886 0.000016812 0.000000634 -0.000002264 -0.000001126 -0.000027839 -0.000002968 -0.000001229 0.000008448 0.000021187 -0.000004506 0.000034530 -0.000025208 -0.000007735 0.000032699 -0.000009408 -0.000027060 0.000013857 -0.000006961 -0.000015026 -0.000005905 -0.000012085 -0.000002908 -0.000056437 -0.000031147 -0.000033766 -0.000017487 -0.000032572 -0.000006541 -0.000005475 -0.000001998 0.000011902 -0.000002752 -0.000016381 0.000014299 -0.000004387 0.000021605 0.000002574 -0.000006131 0.000008382 0.000004936 0.000006861 -0.000016544 0.000001541 -0.000013652 0.000019000 -0.000003602 0.000042719 0.000059343 -0.000013203 -0.000003234 -0.000005631 0.000000851 0.000007613 0.000025122 0.000003160 0.000000185 -0.000006144 -0.000008838 0.000002226 0.000000655 0.000004767 0.000044345 0.000015952 -0.000006904 -0.000001898 0.000008016 0.000004445 -0.000018472 -0.000013828 0.000002487 -0.000021487 -0.000009649 0.000017656 -0.000000921 0.000004530 0.000001504 0.000010250 -0.000006695 -0.000017541 -0.000007517 0.000005475 0.000002145 -0.000004899 0.000004363 0.000001722 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_trans CONF25 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2737.6546839888 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497509289 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.640359 0.000000 5.426852 8.861262 0.000000 4.577650 7.020977 8.514103 0.000000 4.359146 8.080452 7.875565 2.998203 0.000000 3.035685 6.389491 5.958858 2.651630 3.659471 0.000000 5.689232 9.183081 9.016863 3.332789 1.360801 4.606565 0.000000 5.428328 8.432050 9.554988 4.304369 2.187980 5.529606 2.258067 0.000000 3.741002 7.787549 6.681129 2.797614 1.450369 2.472651 2.454983 3.600230 0.000000 4.720465 6.059693 8.675886 1.846794 4.682590 2.870365 5.169920 5.877042 4.230968 0.000000 3.403656 6.864404 6.791172 1.773595 2.505646 1.269421 3.365682 4.395793 1.527839 2.794945 0.000000 3.913637 4.552392 8.333211 2.824374 5.090147 3.091731 5.851293 6.065796 4.663988 1.507384 3.284620 0.000000 3.736678 4.023740 7.604006 3.903888 5.935118 3.181544 6.845194 7.099082 5.245425 2.518385 3.851318 1.396739 0.000000 4.018069 4.024338 9.030134 3.332254 5.143857 4.035150 5.901612 5.609025 5.070147 2.530489 3.952080 1.398490 2.404993 0.000000 2.743018 6.614839 4.560206 3.986841 4.228187 1.401778 5.318125 6.140503 2.895604 4.215335 2.350184 4.181213 3.916654 5.038135 0.000000 3.682809 2.731468 7.634200 5.054802 6.711534 4.164229 7.743646 7.662366 6.094954 3.806834 4.861286 2.429397 1.392861 2.788892 4.587029 0.000000 3.961967 2.732546 9.060457 4.619767 6.009478 4.847894 6.909616 6.286517 5.936295 3.813840 4.936244 2.429228 2.787663 1.392046 5.576896 2.426454 0.000000 4.184292 7.593368 8.271113 3.669893 1.346877 4.375697 2.213115 1.323482 2.520765 5.164466 3.342097 5.249959 6.125955 4.955394 4.871348 6.672887 5.599447 0.000000 1.760001 5.919879 4.014798 4.790527 4.593834 2.451097 5.860097 6.201961 3.493985 4.971360 3.204818 4.532124 4.135436 5.105679 1.404967 4.384163 5.309290 4.881608 0.000000 4.031098 7.796820 4.022779 4.916675 5.105954 2.431275 6.039678 7.168550 3.667984 5.139410 3.320426 5.314439 4.936224 6.313415 1.401075 5.654500 6.893764 5.934856 2.402226 0.000000 3.780277 1.768959 8.381235 5.325137 6.722088 4.880733 7.749805 7.278068 6.381636 4.290863 5.306203 2.783519 2.394215 2.395831 5.358997 1.389094 1.391416 6.415941 4.959304 6.582284 0.000000 2.715480 6.570777 2.724072 6.153045 5.674677 3.726956 6.939839 7.239408 4.573199 6.316426 4.505858 5.831221 5.260545 6.386292 2.442637 5.307261 6.426595 5.921315 1.391494 2.789933 5.900951 0.000000 4.540920 8.317178 2.733749 6.248264 6.093718 3.709097 7.086713 8.084272 4.701469 6.448330 4.583995 6.462066 5.916263 7.394546 2.434073 6.406702 7.797571 6.817434 2.781051 1.389371 7.330017 2.425129 0.000000 4.005417 7.755990 1.764781 6.756922 6.325519 4.194471 7.473619 8.101703 5.067198 6.934389 5.047478 6.663849 6.037632 7.408617 2.795427 6.240650 7.579029 6.796899 2.390895 2.396133 7.018295 1.389096 1.391289 0.000000 6.155729 9.316483 9.901640 4.066363 2.093629 5.574263 1.320624 1.362415 3.489286 5.824627 4.332255 6.343359 7.438815 6.102619 6.295786 8.209281 7.003584 2.102927 6.638802 7.153782 7.993937 7.714579 8.159546 8.397293 0.000000 3.159398 7.569062 5.804434 3.678666 2.072493 2.657613 3.261881 3.964508 1.089528 4.878495 2.150221 5.036896 5.402239 5.395539 2.555494 6.057704 6.043749 2.735262 2.801011 3.349295 6.332281 3.710502 4.136121 4.272107 4.126799 0.000000 4.677599 8.773077 6.808378 3.276371 2.065132 2.953039 2.553752 4.218866 1.091696 4.748568 2.142351 5.414619 5.959324 5.965674 3.276435 6.915687 6.914547 3.331169 4.108602 3.645146 7.324810 5.041483 4.659962 5.256836 3.790490 1.762601 0.000000 5.020160 6.533323 8.307491 2.420294 5.162619 2.695331 5.648313 6.633461 4.441345 1.089267 2.946801 2.159725 2.617643 3.434975 3.954885 4.008881 4.588451 5.829192 4.907471 4.633351 4.794361 6.166517 5.946547 6.589613 6.478524 5.052717 4.779307 0.000000 5.702266 6.544846 9.765357 2.342316 5.286080 3.931857 5.556507 6.230768 5.039746 1.093059 3.707387 2.159486 3.259372 2.835862 5.295240 4.461090 4.159740 5.720717 6.054211 6.175392 4.801766 7.404967 7.503068 8.023474 6.090645 5.786975 5.501350 1.768979 0.000000 4.164892 4.872079 7.232373 4.130159 6.242531 3.007201 7.114990 7.662730 5.347329 2.716970 3.905626 2.150825 1.083533 3.389546 3.645072 2.141011 3.871067 6.633664 4.102755 4.407063 3.374234 5.135155 5.383728 5.681035 7.867114 5.511391 5.900202 2.357814 3.506437 0.000000 4.617452 4.872107 9.735881 3.119408 4.841309 4.484296 5.410701 5.003773 5.047597 2.740640 4.091093 2.155832 3.391932 1.084709 5.594577 3.873559 2.139677 4.579063 5.738374 6.868332 3.376223 7.062602 8.013754 8.080633 5.451397 5.510737 5.921997 3.795890 2.773532 4.291834 0.000000 4.084761 2.871140 7.302880 5.944991 7.508977 4.681221 8.593805 8.567646 6.761745 4.673460 5.558821 3.410915 2.155877 3.871694 4.847406 1.082837 3.406680 7.509658 4.548283 5.749177 2.152775 5.232046 6.314729 6.071409 9.122583 6.614694 7.530519 4.684520 5.360168 2.471636 4.956339 0.000000 4.532755 2.871422 9.780926 5.284989 6.377259 5.735503 7.232570 6.285728 6.514954 4.684668 5.681091 3.411479 3.870598 2.155456 6.435008 3.406176 1.082942 5.758624 6.055508 7.791234 2.154586 7.124398 8.660036 8.352017 7.129784 6.601005 7.536355 5.548294 4.911339 4.953977 2.469398 4.298923 0.000000 3.383424 6.808297 7.728413 4.062400 2.133832 4.289519 3.239826 2.154287 2.845835 5.276601 3.496450 5.063246 5.778373 4.680901 4.603288 6.124953 5.084040 1.079032 4.322583 5.772917 5.788336 5.293991 6.536941 6.316239 3.161566 2.704391 3.811229 5.944138 5.934503 6.354714 4.472728 6.905103 5.207116 0.000000 4.884224 8.466726 4.881018 4.795602 5.281105 2.640452 6.012201 7.428706 3.841542 5.027828 3.404342 5.486000 5.212310 6.601643 2.141940 6.125889 7.349253 6.283143 3.382364 1.083755 7.120193 3.873640 2.147456 3.381966 7.220847 3.799761 3.576725 4.375363 5.977917 4.562517 7.085733 6.271429 8.284379 6.290649 0.000000 2.845034 6.361330 2.870261 6.878381 6.224388 4.598799 7.540116 7.546891 5.289427 7.018670 5.297334 6.353658 5.752685 6.728094 3.419915 5.552074 6.558087 6.257534 2.150920 3.871825 5.970688 1.081902 3.407954 2.156866 8.179344 4.351334 5.856490 6.970588 8.089176 5.762677 7.419515 5.413966 7.142402 5.488923 4.955516 0.000000 5.623436 9.308296 2.877898 7.035668 6.896631 4.578644 7.784389 8.945008 5.490479 7.234860 5.420878 7.362820 6.794205 8.367147 3.413039 7.330040 8.814008 7.712418 3.863590 2.149803 8.322096 3.405235 1.082540 2.154727 8.918045 4.989879 5.271421 6.629380 8.254808 6.156831 8.977472 7.178551 9.700732 7.501848 2.478403 4.302330 0.000000 7.220033 10.206234 10.927098 4.796868 3.134978 6.533911 2.101199 2.155214 4.477597 6.539615 5.272561 7.154372 8.321513 6.872365 7.309795 9.126128 7.809267 3.144543 7.705286 8.117137 8.875654 8.782010 9.142362 9.431147 1.079426 5.160628 4.642458 7.205069 6.662592 8.751394 6.116587 10.070298 7.874610 4.174727 8.107389 9.253686 9.859141 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1612588 0.1400117 0.0927811 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.44D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 669 665 668 668 669 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80702626624 -2653.80702627 1 2.646229390366e+03 -1.173582254628e+04 3.698188962169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT619.700S Sun Jul 25 05:11:11 2021 GINC-CIBELES09 PAULAPLA 25-Jul-2021 0 Wavefunction imibenconazole_trans CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8070263 RMSD=3.337e-09 Dipole=0.3406433,0.2652453,-1.7519552 Quadrupole=0.9794771,-6.2418847,5.2624077,-7.566041,-0.539827,-6.0069967 PG=C01 [X(C17H13Cl3N4S1)] 0 0.0151110685 -1.2712662395 0.9881834223 0 -4.4679370755 -2.1087434284 1.8448322072 0 3.174779104 -4.6483404447 -1.8512875553 0 -0.3282903676 3.0095932554 -0.5964924312 0 2.0862577344 2.5620300264 1.123642683 0 0.3379252077 0.5725878067 -1.4016654871 0 2.4554089994 3.8679086076 1.0227039274 0 1.7952431777 3.3889544184 3.1283279663 0 2.0696875797 1.6842973748 -0.0308620298 0 -1.8989582494 2.3697615918 -1.32742637 0 0.7153710667 1.5818577971 -0.7305935094 0 -2.5479664708 1.2642340347 -0.5344543798 0 -2.7830727586 0.0203932648 -1.1247630855 0 -2.9272222133 1.4584244244 0.7975474057 0 1.0654683644 -0.6240971974 -1.4617284945 0 -3.3822797327 -1.0140062306 -0.4098991446 0 -3.5192216759 0.4346371497 1.5318422694 0 1.6913358384 2.2993874649 2.3842509428 0 0.9620328208 -1.6018117663 -0.4580816806 0 1.8328982241 -0.9293047123 -2.5935013215 0 -3.7342550844 -0.7942905156 0.9157779252 0 1.6010125567 -2.8330858629 -0.5672795614 0 2.4845344255 -2.1498540728 -2.7199137204 0 2.359081657 -3.0904748112 -1.7024760215 0 2.2646795219 4.3181528035 2.2494675233 0 2.3888043507 0.6913876449 0.2843624158 0 2.803724506 2.0595522293 -0.7465248153 0 -1.6976411749 2.0615483431 -2.3525992264 0 -2.5300899884 3.2617852019 -1.3547278515 0 -2.4825933152 -0.1526381801 -2.1513179962 0 -2.750384605 2.4151092151 1.2772090043 0 -3.5516300733 -1.9780447128 -0.873024759 0 -3.8050155859 0.5907846959 2.5646558609 0 1.3482178096 1.3258440828 2.6985648322 0 1.9109354763 -0.1888596326 -3.3810145736 0 1.5065140442 -3.569074374 0.2200590193 0 3.0776615487 -2.3644999675 -3.5996976675 0 2.4747932646 5.3417323117 2.5202031087 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_trans CONF25 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2737.6546839888 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497509289 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.640359 0.000000 5.426852 8.861262 0.000000 4.577650 7.020977 8.514103 0.000000 4.359146 8.080452 7.875565 2.998203 0.000000 3.035685 6.389491 5.958858 2.651630 3.659471 0.000000 5.689232 9.183081 9.016863 3.332789 1.360801 4.606565 0.000000 5.428328 8.432050 9.554988 4.304369 2.187980 5.529606 2.258067 0.000000 3.741002 7.787549 6.681129 2.797614 1.450369 2.472651 2.454983 3.600230 0.000000 4.720465 6.059693 8.675886 1.846794 4.682590 2.870365 5.169920 5.877042 4.230968 0.000000 3.403656 6.864404 6.791172 1.773595 2.505646 1.269421 3.365682 4.395793 1.527839 2.794945 0.000000 3.913637 4.552392 8.333211 2.824374 5.090147 3.091731 5.851293 6.065796 4.663988 1.507384 3.284620 0.000000 3.736678 4.023740 7.604006 3.903888 5.935118 3.181544 6.845194 7.099082 5.245425 2.518385 3.851318 1.396739 0.000000 4.018069 4.024338 9.030134 3.332254 5.143857 4.035150 5.901612 5.609025 5.070147 2.530489 3.952080 1.398490 2.404993 0.000000 2.743018 6.614839 4.560206 3.986841 4.228187 1.401778 5.318125 6.140503 2.895604 4.215335 2.350184 4.181213 3.916654 5.038135 0.000000 3.682809 2.731468 7.634200 5.054802 6.711534 4.164229 7.743646 7.662366 6.094954 3.806834 4.861286 2.429397 1.392861 2.788892 4.587029 0.000000 3.961967 2.732546 9.060457 4.619767 6.009478 4.847894 6.909616 6.286517 5.936295 3.813840 4.936244 2.429228 2.787663 1.392046 5.576896 2.426454 0.000000 4.184292 7.593368 8.271113 3.669893 1.346877 4.375697 2.213115 1.323482 2.520765 5.164466 3.342097 5.249959 6.125955 4.955394 4.871348 6.672887 5.599447 0.000000 1.760001 5.919879 4.014798 4.790527 4.593834 2.451097 5.860097 6.201961 3.493985 4.971360 3.204818 4.532124 4.135436 5.105679 1.404967 4.384163 5.309290 4.881608 0.000000 4.031098 7.796820 4.022779 4.916675 5.105954 2.431275 6.039678 7.168550 3.667984 5.139410 3.320426 5.314439 4.936224 6.313415 1.401075 5.654500 6.893764 5.934856 2.402226 0.000000 3.780277 1.768959 8.381235 5.325137 6.722088 4.880733 7.749805 7.278068 6.381636 4.290863 5.306203 2.783519 2.394215 2.395831 5.358997 1.389094 1.391416 6.415941 4.959304 6.582284 0.000000 2.715480 6.570777 2.724072 6.153045 5.674677 3.726956 6.939839 7.239408 4.573199 6.316426 4.505858 5.831221 5.260545 6.386292 2.442637 5.307261 6.426595 5.921315 1.391494 2.789933 5.900951 0.000000 4.540920 8.317178 2.733749 6.248264 6.093718 3.709097 7.086713 8.084272 4.701469 6.448330 4.583995 6.462066 5.916263 7.394546 2.434073 6.406702 7.797571 6.817434 2.781051 1.389371 7.330017 2.425129 0.000000 4.005417 7.755990 1.764781 6.756922 6.325519 4.194471 7.473619 8.101703 5.067198 6.934389 5.047478 6.663849 6.037632 7.408617 2.795427 6.240650 7.579029 6.796899 2.390895 2.396133 7.018295 1.389096 1.391289 0.000000 6.155729 9.316483 9.901640 4.066363 2.093629 5.574263 1.320624 1.362415 3.489286 5.824627 4.332255 6.343359 7.438815 6.102619 6.295786 8.209281 7.003584 2.102927 6.638802 7.153782 7.993937 7.714579 8.159546 8.397293 0.000000 3.159398 7.569062 5.804434 3.678666 2.072493 2.657613 3.261881 3.964508 1.089528 4.878495 2.150221 5.036896 5.402239 5.395539 2.555494 6.057704 6.043749 2.735262 2.801011 3.349295 6.332281 3.710502 4.136121 4.272107 4.126799 0.000000 4.677599 8.773077 6.808378 3.276371 2.065132 2.953039 2.553752 4.218866 1.091696 4.748568 2.142351 5.414619 5.959324 5.965674 3.276435 6.915687 6.914547 3.331169 4.108602 3.645146 7.324810 5.041483 4.659962 5.256836 3.790490 1.762601 0.000000 5.020160 6.533323 8.307491 2.420294 5.162619 2.695331 5.648313 6.633461 4.441345 1.089267 2.946801 2.159725 2.617643 3.434975 3.954885 4.008881 4.588451 5.829192 4.907471 4.633351 4.794361 6.166517 5.946547 6.589613 6.478524 5.052717 4.779307 0.000000 5.702266 6.544846 9.765357 2.342316 5.286080 3.931857 5.556507 6.230768 5.039746 1.093059 3.707387 2.159486 3.259372 2.835862 5.295240 4.461090 4.159740 5.720717 6.054211 6.175392 4.801766 7.404967 7.503068 8.023474 6.090645 5.786975 5.501350 1.768979 0.000000 4.164892 4.872079 7.232373 4.130159 6.242531 3.007201 7.114990 7.662730 5.347329 2.716970 3.905626 2.150825 1.083533 3.389546 3.645072 2.141011 3.871067 6.633664 4.102755 4.407063 3.374234 5.135155 5.383728 5.681035 7.867114 5.511391 5.900202 2.357814 3.506437 0.000000 4.617452 4.872107 9.735881 3.119408 4.841309 4.484296 5.410701 5.003773 5.047597 2.740640 4.091093 2.155832 3.391932 1.084709 5.594577 3.873559 2.139677 4.579063 5.738374 6.868332 3.376223 7.062602 8.013754 8.080633 5.451397 5.510737 5.921997 3.795890 2.773532 4.291834 0.000000 4.084761 2.871140 7.302880 5.944991 7.508977 4.681221 8.593805 8.567646 6.761745 4.673460 5.558821 3.410915 2.155877 3.871694 4.847406 1.082837 3.406680 7.509658 4.548283 5.749177 2.152775 5.232046 6.314729 6.071409 9.122583 6.614694 7.530519 4.684520 5.360168 2.471636 4.956339 0.000000 4.532755 2.871422 9.780926 5.284989 6.377259 5.735503 7.232570 6.285728 6.514954 4.684668 5.681091 3.411479 3.870598 2.155456 6.435008 3.406176 1.082942 5.758624 6.055508 7.791234 2.154586 7.124398 8.660036 8.352017 7.129784 6.601005 7.536355 5.548294 4.911339 4.953977 2.469398 4.298923 0.000000 3.383424 6.808297 7.728413 4.062400 2.133832 4.289519 3.239826 2.154287 2.845835 5.276601 3.496450 5.063246 5.778373 4.680901 4.603288 6.124953 5.084040 1.079032 4.322583 5.772917 5.788336 5.293991 6.536941 6.316239 3.161566 2.704391 3.811229 5.944138 5.934503 6.354714 4.472728 6.905103 5.207116 0.000000 4.884224 8.466726 4.881018 4.795602 5.281105 2.640452 6.012201 7.428706 3.841542 5.027828 3.404342 5.486000 5.212310 6.601643 2.141940 6.125889 7.349253 6.283143 3.382364 1.083755 7.120193 3.873640 2.147456 3.381966 7.220847 3.799761 3.576725 4.375363 5.977917 4.562517 7.085733 6.271429 8.284379 6.290649 0.000000 2.845034 6.361330 2.870261 6.878381 6.224388 4.598799 7.540116 7.546891 5.289427 7.018670 5.297334 6.353658 5.752685 6.728094 3.419915 5.552074 6.558087 6.257534 2.150920 3.871825 5.970688 1.081902 3.407954 2.156866 8.179344 4.351334 5.856490 6.970588 8.089176 5.762677 7.419515 5.413966 7.142402 5.488923 4.955516 0.000000 5.623436 9.308296 2.877898 7.035668 6.896631 4.578644 7.784389 8.945008 5.490479 7.234860 5.420878 7.362820 6.794205 8.367147 3.413039 7.330040 8.814008 7.712418 3.863590 2.149803 8.322096 3.405235 1.082540 2.154727 8.918045 4.989879 5.271421 6.629380 8.254808 6.156831 8.977472 7.178551 9.700732 7.501848 2.478403 4.302330 0.000000 7.220033 10.206234 10.927098 4.796868 3.134978 6.533911 2.101199 2.155214 4.477597 6.539615 5.272561 7.154372 8.321513 6.872365 7.309795 9.126128 7.809267 3.144543 7.705286 8.117137 8.875654 8.782010 9.142362 9.431147 1.079426 5.160628 4.642458 7.205069 6.662592 8.751394 6.116587 10.070298 7.874610 4.174727 8.107389 9.253686 9.859141 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1612588 0.1400117 0.0927811 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.44D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 669 665 668 668 669 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80702626624 -2653.80702626606 0.000000000179 -2653.80702627 2 2.646229390279e+03 -1.173582254679e+04 3.698188962766e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2401 292.41 0.0285 0.000 105 106 0.63659 105 107 -0.19101 105 109 -0.12329 105 110 0.11066 -2653.65120414 2 Singlet-A 4.6099 268.95 0.0413 0.000 101 108 0.10277 102 108 0.13329 105 106 0.22391 105 107 0.57497 105 108 0.20262 105 109 0.10540 3 Singlet-A 4.8279 256.81 0.1728 0.000 104 106 -0.28165 104 109 0.11903 105 107 -0.22597 105 108 0.54240 4 Singlet-A 4.8778 254.18 0.0519 0.000 104 106 0.55518 104 107 -0.22646 105 107 -0.15429 105 108 0.20052 105 109 0.13660 105 110 -0.15233 5 Singlet-A 5.0192 247.02 0.1440 0.000 103 106 0.33770 103 107 -0.22072 104 106 -0.22366 104 107 -0.19537 104 109 0.20848 104 110 0.17968 105 108 -0.22241 105 109 0.16613 105 110 -0.22926 6 Singlet-A 5.0678 244.65 0.0412 0.000 105 107 -0.10121 105 109 0.59231 105 110 0.21643 105 112 0.13392 7 Singlet-A 5.1142 242.43 0.0454 0.000 102 107 0.12183 103 107 0.11608 104 106 0.18054 104 107 0.46394 104 108 -0.28934 104 109 0.14663 104 110 0.19218 105 108 -0.10255 105 109 0.11993 8 Singlet-A 5.1728 239.68 0.0236 0.000 103 106 0.33114 103 107 0.11634 104 107 0.28790 104 108 0.31655 104 110 -0.18849 105 110 -0.23914 105 112 -0.21766 9 Singlet-A 5.1869 239.03 0.0086 0.000 103 106 0.21027 103 108 0.15470 104 107 0.13603 104 108 0.28093 104 109 0.11062 105 109 -0.14086 105 110 0.20967 105 111 -0.15762 105 112 0.44035 10 Singlet-A 5.2363 236.78 0.0121 0.000 103 106 0.13983 103 107 0.22071 103 108 -0.26285 104 107 -0.13036 104 108 -0.25679 104 109 -0.13488 104 110 -0.13253 105 110 -0.24413 105 111 -0.13595 105 112 0.34908 PT31719S Sun Jul 25 05:44:21 2021 GINC-CIBELES09 PAULAPLA 25-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8070263 RMSD=3.502e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 0.0151110685 -1.2712662395 0.9881834223 0 -4.4679370755 -2.1087434284 1.8448322072 0 3.174779104 -4.6483404447 -1.8512875553 0 -0.3282903676 3.0095932554 -0.5964924312 0 2.0862577344 2.5620300264 1.123642683 0 0.3379252077 0.5725878067 -1.4016654871 0 2.4554089994 3.8679086076 1.0227039274 0 1.7952431777 3.3889544184 3.1283279663 0 2.0696875797 1.6842973748 -0.0308620298 0 -1.8989582494 2.3697615918 -1.32742637 0 0.7153710667 1.5818577971 -0.7305935094 0 -2.5479664708 1.2642340347 -0.5344543798 0 -2.7830727586 0.0203932648 -1.1247630855 0 -2.9272222133 1.4584244244 0.7975474057 0 1.0654683644 -0.6240971974 -1.4617284945 0 -3.3822797327 -1.0140062306 -0.4098991446 0 -3.5192216759 0.4346371497 1.5318422694 0 1.6913358384 2.2993874649 2.3842509428 0 0.9620328208 -1.6018117663 -0.4580816806 0 1.8328982241 -0.9293047123 -2.5935013215 0 -3.7342550844 -0.7942905156 0.9157779252 0 1.6010125567 -2.8330858629 -0.5672795614 0 2.4845344255 -2.1498540728 -2.7199137204 0 2.359081657 -3.0904748112 -1.7024760215 0 2.2646795219 4.3181528035 2.2494675233 0 2.3888043507 0.6913876449 0.2843624158 0 2.803724506 2.0595522293 -0.7465248153 0 -1.6976411749 2.0615483431 -2.3525992264 0 -2.5300899884 3.2617852019 -1.3547278515 0 -2.4825933152 -0.1526381801 -2.1513179962 0 -2.750384605 2.4151092151 1.2772090043 0 -3.5516300733 -1.9780447128 -0.873024759 0 -3.8050155859 0.5907846959 2.5646558609 0 1.3482178096 1.3258440828 2.6985648322 0 1.9109354763 -0.1888596326 -3.3810145736 0 1.5065140442 -3.569074374 0.2200590193 0 3.0776615487 -2.3644999675 -3.5996976675 0 2.4747932646 5.3417323117 2.5202031087 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_trans CONF25 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2737.6546839888 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497509289 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.640359 0.000000 5.426852 8.861262 0.000000 4.577650 7.020977 8.514103 0.000000 4.359146 8.080452 7.875565 2.998203 0.000000 3.035685 6.389491 5.958858 2.651630 3.659471 0.000000 5.689232 9.183081 9.016863 3.332789 1.360801 4.606565 0.000000 5.428328 8.432050 9.554988 4.304369 2.187980 5.529606 2.258067 0.000000 3.741002 7.787549 6.681129 2.797614 1.450369 2.472651 2.454983 3.600230 0.000000 4.720465 6.059693 8.675886 1.846794 4.682590 2.870365 5.169920 5.877042 4.230968 0.000000 3.403656 6.864404 6.791172 1.773595 2.505646 1.269421 3.365682 4.395793 1.527839 2.794945 0.000000 3.913637 4.552392 8.333211 2.824374 5.090147 3.091731 5.851293 6.065796 4.663988 1.507384 3.284620 0.000000 3.736678 4.023740 7.604006 3.903888 5.935118 3.181544 6.845194 7.099082 5.245425 2.518385 3.851318 1.396739 0.000000 4.018069 4.024338 9.030134 3.332254 5.143857 4.035150 5.901612 5.609025 5.070147 2.530489 3.952080 1.398490 2.404993 0.000000 2.743018 6.614839 4.560206 3.986841 4.228187 1.401778 5.318125 6.140503 2.895604 4.215335 2.350184 4.181213 3.916654 5.038135 0.000000 3.682809 2.731468 7.634200 5.054802 6.711534 4.164229 7.743646 7.662366 6.094954 3.806834 4.861286 2.429397 1.392861 2.788892 4.587029 0.000000 3.961967 2.732546 9.060457 4.619767 6.009478 4.847894 6.909616 6.286517 5.936295 3.813840 4.936244 2.429228 2.787663 1.392046 5.576896 2.426454 0.000000 4.184292 7.593368 8.271113 3.669893 1.346877 4.375697 2.213115 1.323482 2.520765 5.164466 3.342097 5.249959 6.125955 4.955394 4.871348 6.672887 5.599447 0.000000 1.760001 5.919879 4.014798 4.790527 4.593834 2.451097 5.860097 6.201961 3.493985 4.971360 3.204818 4.532124 4.135436 5.105679 1.404967 4.384163 5.309290 4.881608 0.000000 4.031098 7.796820 4.022779 4.916675 5.105954 2.431275 6.039678 7.168550 3.667984 5.139410 3.320426 5.314439 4.936224 6.313415 1.401075 5.654500 6.893764 5.934856 2.402226 0.000000 3.780277 1.768959 8.381235 5.325137 6.722088 4.880733 7.749805 7.278068 6.381636 4.290863 5.306203 2.783519 2.394215 2.395831 5.358997 1.389094 1.391416 6.415941 4.959304 6.582284 0.000000 2.715480 6.570777 2.724072 6.153045 5.674677 3.726956 6.939839 7.239408 4.573199 6.316426 4.505858 5.831221 5.260545 6.386292 2.442637 5.307261 6.426595 5.921315 1.391494 2.789933 5.900951 0.000000 4.540920 8.317178 2.733749 6.248264 6.093718 3.709097 7.086713 8.084272 4.701469 6.448330 4.583995 6.462066 5.916263 7.394546 2.434073 6.406702 7.797571 6.817434 2.781051 1.389371 7.330017 2.425129 0.000000 4.005417 7.755990 1.764781 6.756922 6.325519 4.194471 7.473619 8.101703 5.067198 6.934389 5.047478 6.663849 6.037632 7.408617 2.795427 6.240650 7.579029 6.796899 2.390895 2.396133 7.018295 1.389096 1.391289 0.000000 6.155729 9.316483 9.901640 4.066363 2.093629 5.574263 1.320624 1.362415 3.489286 5.824627 4.332255 6.343359 7.438815 6.102619 6.295786 8.209281 7.003584 2.102927 6.638802 7.153782 7.993937 7.714579 8.159546 8.397293 0.000000 3.159398 7.569062 5.804434 3.678666 2.072493 2.657613 3.261881 3.964508 1.089528 4.878495 2.150221 5.036896 5.402239 5.395539 2.555494 6.057704 6.043749 2.735262 2.801011 3.349295 6.332281 3.710502 4.136121 4.272107 4.126799 0.000000 4.677599 8.773077 6.808378 3.276371 2.065132 2.953039 2.553752 4.218866 1.091696 4.748568 2.142351 5.414619 5.959324 5.965674 3.276435 6.915687 6.914547 3.331169 4.108602 3.645146 7.324810 5.041483 4.659962 5.256836 3.790490 1.762601 0.000000 5.020160 6.533323 8.307491 2.420294 5.162619 2.695331 5.648313 6.633461 4.441345 1.089267 2.946801 2.159725 2.617643 3.434975 3.954885 4.008881 4.588451 5.829192 4.907471 4.633351 4.794361 6.166517 5.946547 6.589613 6.478524 5.052717 4.779307 0.000000 5.702266 6.544846 9.765357 2.342316 5.286080 3.931857 5.556507 6.230768 5.039746 1.093059 3.707387 2.159486 3.259372 2.835862 5.295240 4.461090 4.159740 5.720717 6.054211 6.175392 4.801766 7.404967 7.503068 8.023474 6.090645 5.786975 5.501350 1.768979 0.000000 4.164892 4.872079 7.232373 4.130159 6.242531 3.007201 7.114990 7.662730 5.347329 2.716970 3.905626 2.150825 1.083533 3.389546 3.645072 2.141011 3.871067 6.633664 4.102755 4.407063 3.374234 5.135155 5.383728 5.681035 7.867114 5.511391 5.900202 2.357814 3.506437 0.000000 4.617452 4.872107 9.735881 3.119408 4.841309 4.484296 5.410701 5.003773 5.047597 2.740640 4.091093 2.155832 3.391932 1.084709 5.594577 3.873559 2.139677 4.579063 5.738374 6.868332 3.376223 7.062602 8.013754 8.080633 5.451397 5.510737 5.921997 3.795890 2.773532 4.291834 0.000000 4.084761 2.871140 7.302880 5.944991 7.508977 4.681221 8.593805 8.567646 6.761745 4.673460 5.558821 3.410915 2.155877 3.871694 4.847406 1.082837 3.406680 7.509658 4.548283 5.749177 2.152775 5.232046 6.314729 6.071409 9.122583 6.614694 7.530519 4.684520 5.360168 2.471636 4.956339 0.000000 4.532755 2.871422 9.780926 5.284989 6.377259 5.735503 7.232570 6.285728 6.514954 4.684668 5.681091 3.411479 3.870598 2.155456 6.435008 3.406176 1.082942 5.758624 6.055508 7.791234 2.154586 7.124398 8.660036 8.352017 7.129784 6.601005 7.536355 5.548294 4.911339 4.953977 2.469398 4.298923 0.000000 3.383424 6.808297 7.728413 4.062400 2.133832 4.289519 3.239826 2.154287 2.845835 5.276601 3.496450 5.063246 5.778373 4.680901 4.603288 6.124953 5.084040 1.079032 4.322583 5.772917 5.788336 5.293991 6.536941 6.316239 3.161566 2.704391 3.811229 5.944138 5.934503 6.354714 4.472728 6.905103 5.207116 0.000000 4.884224 8.466726 4.881018 4.795602 5.281105 2.640452 6.012201 7.428706 3.841542 5.027828 3.404342 5.486000 5.212310 6.601643 2.141940 6.125889 7.349253 6.283143 3.382364 1.083755 7.120193 3.873640 2.147456 3.381966 7.220847 3.799761 3.576725 4.375363 5.977917 4.562517 7.085733 6.271429 8.284379 6.290649 0.000000 2.845034 6.361330 2.870261 6.878381 6.224388 4.598799 7.540116 7.546891 5.289427 7.018670 5.297334 6.353658 5.752685 6.728094 3.419915 5.552074 6.558087 6.257534 2.150920 3.871825 5.970688 1.081902 3.407954 2.156866 8.179344 4.351334 5.856490 6.970588 8.089176 5.762677 7.419515 5.413966 7.142402 5.488923 4.955516 0.000000 5.623436 9.308296 2.877898 7.035668 6.896631 4.578644 7.784389 8.945008 5.490479 7.234860 5.420878 7.362820 6.794205 8.367147 3.413039 7.330040 8.814008 7.712418 3.863590 2.149803 8.322096 3.405235 1.082540 2.154727 8.918045 4.989879 5.271421 6.629380 8.254808 6.156831 8.977472 7.178551 9.700732 7.501848 2.478403 4.302330 0.000000 7.220033 10.206234 10.927098 4.796868 3.134978 6.533911 2.101199 2.155214 4.477597 6.539615 5.272561 7.154372 8.321513 6.872365 7.309795 9.126128 7.809267 3.144543 7.705286 8.117137 8.875654 8.782010 9.142362 9.431147 1.079426 5.160628 4.642458 7.205069 6.662592 8.751394 6.116587 10.070298 7.874610 4.174727 8.107389 9.253686 9.859141 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1612588 0.1400117 0.0927811 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1124 RedAO= T EigKep= 1.07D-06 NBF= 1124 NBsUse= 1120 1.00D-06 EigRej= 8.93D-07 NBFU= 1120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1229 1228 1228 1228 1229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81093062248 -2653.88949483921 -0.078564216732 -2653.88932814192 0.000166697290 -2653.89005072757 -0.000722585644 -2653.89011224270 -0.000061515139 -2653.89011730471 -0.000005062004 -2653.89011865017 -0.000001345460 -2653.89011869498 -0.000000044808 -2653.89011870838 -0.000000013400 -2653.89011870927 -0.000000000894 -2653.89011870955 -0.000000000281 -2653.89011870927 0.000000000284 -2653.89011870915 0.000000000116 -2653.89011871 13 2.645854001962e+03 -1.173600518208e+04 3.698663893932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT28371.200S Sun Jul 25 06:13:58 2021 GINC-CIBELES09 PAULAPLA 25-Jul-2021 0 Single Point imibenconazole_trans CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8901187 RMSD=3.541e-09 Dipole=0.2982639,0.3229259,-1.7301597 Quadrupole=1.0480934,-6.2144585,5.1663651,-7.3603054,-0.3009211,-5.9508262 PG=C01 [X(C17H13Cl3N4S1)] 0 0.0151110685 -1.2712662395 0.9881834223 0 -4.4679370755 -2.1087434284 1.8448322072 0 3.174779104 -4.6483404447 -1.8512875553 0 -0.3282903676 3.0095932554 -0.5964924312 0 2.0862577344 2.5620300264 1.123642683 0 0.3379252077 0.5725878067 -1.4016654871 0 2.4554089994 3.8679086076 1.0227039274 0 1.7952431777 3.3889544184 3.1283279663 0 2.0696875797 1.6842973748 -0.0308620298 0 -1.8989582494 2.3697615918 -1.32742637 0 0.7153710667 1.5818577971 -0.7305935094 0 -2.5479664708 1.2642340347 -0.5344543798 0 -2.7830727586 0.0203932648 -1.1247630855 0 -2.9272222133 1.4584244244 0.7975474057 0 1.0654683644 -0.6240971974 -1.4617284945 0 -3.3822797327 -1.0140062306 -0.4098991446 0 -3.5192216759 0.4346371497 1.5318422694 0 1.6913358384 2.2993874649 2.3842509428 0 0.9620328208 -1.6018117663 -0.4580816806 0 1.8328982241 -0.9293047123 -2.5935013215 0 -3.7342550844 -0.7942905156 0.9157779252 0 1.6010125567 -2.8330858629 -0.5672795614 0 2.4845344255 -2.1498540728 -2.7199137204 0 2.359081657 -3.0904748112 -1.7024760215 0 2.2646795219 4.3181528035 2.2494675233 0 2.3888043507 0.6913876449 0.2843624158 0 2.803724506 2.0595522293 -0.7465248153 0 -1.6976411749 2.0615483431 -2.3525992264 0 -2.5300899884 3.2617852019 -1.3547278515 0 -2.4825933152 -0.1526381801 -2.1513179962 0 -2.750384605 2.4151092151 1.2772090043 0 -3.5516300733 -1.9780447128 -0.873024759 0 -3.8050155859 0.5907846959 2.5646558609 0 1.3482178096 1.3258440828 2.6985648322 0 1.9109354763 -0.1888596326 -3.3810145736 0 1.5065140442 -3.569074374 0.2200590193 0 3.0776615487 -2.3644999675 -3.5996976675 0 2.4747932646 5.3417323117 2.5202031087