Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization imibenconazole_cis CONF29 octanol EM64L-G16RevC.01 22-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-2564777/Gau-3693.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564777/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF2 #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_cis CONF29 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 1.728 1.7341 1.7306 1.817 1.7504 1.3349 1.436 1.3365 1.2615 1.3875 1.3075 1.3089 1.3485 1.5149 1.0891 1.0909 1.5005 1.0891 1.0923 1.3898 1.3911 1.3863 1.0825 1.3853 1.0833 1.3978 1.3934 1.384 1.0816 1.3861 1.0817 1.0791 1.3854 1.3833 1.0821 1.3843 1.0813 1.3859 1.0813 1.0789 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 38 100.3927 121.4889 109.9889 128.3755 123.2771 102.5101 102.6766 113.4006 109.0313 108.1975 110.2688 108.7739 106.9466 113.3557 109.2824 103.6647 111.5751 111.2131 107.3068 120.1736 114.9366 124.8614 120.3746 121.0222 118.6022 121.1649 119.8345 118.9982 121.0552 120.1793 118.7624 121.3024 120.6457 117.8751 119.0418 120.1843 120.7673 119.1158 120.1838 120.7003 109.9173 123.1444 126.9345 119.3644 119.0558 121.5798 121.3663 118.926 119.7062 119.5445 119.4399 121.0153 118.9079 120.1929 120.8991 119.2882 119.9204 120.791 119.234 119.7838 120.9817 114.9019 121.7973 123.2983 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 63.9563 -61.1725 -175.34 11.253 -170.5934 176.4929 0.5466 -92.5744 144.1567 28.1828 82.5646 -40.7043 -156.6782 -0.7783 179.8823 -176.3683 4.2923 -173.9412 8.0994 78.9527 -105.9821 -0.1535 179.2898 0.6275 179.9355 -0.2947 -179.7286 29.8001 -152.1453 152.3867 -29.5587 -90.6312 87.4234 -124.9359 55.4297 -1.0493 179.3163 118.7282 -60.9062 -179.6937 0.8658 -0.0505 -179.4911 -179.9179 -0.5701 0.4413 179.7891 -0.5452 -179.6196 178.8999 -0.1745 -0.2264 179.7459 -179.5833 0.3891 -4.8029 175.0985 179.9997 -0.0989 -175.423 4.1257 -0.1925 179.3561 -179.0249 0.7685 0.044 179.8374 179.4047 -0.389 -0.5675 179.6389 -179.8859 0.0228 0.2124 -179.879 0.3628 -179.8469 -179.1824 0.608 -179.7793 -0.0381 0.3127 -179.946 179.4953 -0.2446 -0.2932 179.967 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 2782.6405191309 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= 1.13D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.51D-07 NBFU= 658 Berny optimization. local minimum Step number 35 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00042 0.00392 0.00573 0.00903 0.01614 0.01651 0.01801 0.01976 0.02114 0.02182 0.02213 0.02234 0.02261 0.02270 0.02273 0.02281 0.02284 0.02287 0.02289 0.02291 0.02309 0.02435 0.02456 0.02658 0.02833 0.03036 0.03433 0.04420 0.05075 0.05756 0.06193 0.06489 0.07020 0.08019 0.10501 0.11803 0.12717 0.14093 0.14664 0.15294 0.15780 0.15969 0.15980 0.16005 0.16028 0.16056 0.16188 0.16235 0.17748 0.20279 0.21917 0.22268 0.22414 0.22764 0.23096 0.23664 0.23807 0.24017 0.24598 0.24772 0.24885 0.24990 0.25534 0.26066 0.26900 0.27679 0.29037 0.29728 0.31246 0.31426 0.32249 0.32372 0.33711 0.34630 0.34755 0.34967 0.35301 0.35713 0.35739 0.35781 0.35815 0.35841 0.35856 0.36137 0.36407 0.36592 0.39606 0.41152 0.43018 0.43412 0.43785 0.45247 0.45798 0.47413 0.47610 0.47938 0.47977 0.48168 0.48336 0.48612 0.49855 0.51537 0.53339 0.58683 0.61283 0.67375 0.80646 -7.83499496e-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 3.32665 3.34291 3.33479 3.49085 3.35143 2.57157 2.74071 2.54549 2.39886 2.64955 2.49556 2.50089 2.57459 2.88737 2.05880 2.06270 2.84765 2.05862 2.06523 2.63925 2.64327 2.63227 2.04724 2.63038 2.04982 2.65466 2.64783 2.62476 2.04623 2.62967 2.04645 2.03908 2.62960 2.62538 2.04799 2.62481 2.04438 2.62903 2.04571 2.03982 1.76456 2.12421 1.91350 2.24360 2.14929 1.79173 1.79872 1.99997 1.89181 1.88356 1.90634 1.89634 1.88251 1.99284 1.88941 1.79127 1.94771 1.94252 1.89159 2.10139 2.01850 2.16287 2.09974 2.11137 2.07207 2.11392 2.08964 2.07952 2.11260 2.09340 2.07713 2.12630 2.09794 2.05493 2.07298 2.10446 2.10554 2.07320 2.10557 2.10441 1.92048 2.14369 2.21902 2.09071 2.06779 2.12463 2.12019 2.06841 2.09458 2.08170 2.08000 2.12148 2.07013 2.10031 2.11275 2.07699 2.10025 2.10594 2.07641 2.08731 2.11946 2.00034 2.12707 2.15576 1.15591 -1.02498 -3.02284 0.17184 -3.00006 3.08609 0.00502 -1.63795 2.51136 0.47693 1.43073 -0.70314 -2.73757 -0.00655 3.13602 -3.08230 0.06027 -3.06968 0.10483 1.45404 -1.78588 -0.00198 3.13171 0.00494 -3.13769 -0.00179 -3.13533 0.49319 -2.67991 2.61914 -0.55395 -1.61466 1.49544 -2.09535 1.04686 0.05428 -3.08670 2.16994 -0.97104 3.14155 0.01534 -0.00064 -3.12685 -3.13366 -0.00364 0.00853 3.13856 -0.01154 -3.13142 3.11476 -0.00512 -0.00398 3.13575 -3.13411 0.00562 -0.10178 3.05088 3.13582 0.00530 -3.05791 0.08141 -0.01070 3.12862 -3.12283 0.01635 -0.00297 3.13622 3.13048 -0.00870 -0.00925 3.13474 -3.12963 0.00959 0.00103 3.14024 0.00963 -3.13605 -3.12967 0.00784 -3.14125 -0.00228 0.00274 -3.14148 3.13601 -0.00294 -0.00149 -3.14043 -0.00008 -0.00003 -0.00003 -0.00008 -0.00004 -0.00006 0.00004 0.00010 0.00014 0.00004 0.00003 0.00002 0.00002 0.00006 0.00005 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00004 0.00004 0.00004 0.00004 0.00007 0.00001 0.00006 0.00002 -0.00001 0.00003 0.00005 0.00001 0.00004 0.00002 0.00006 0.00002 -0.00001 -0.00018 -0.00004 0.00004 0.00000 0.00018 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00011 -0.00003 0.00014 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00005 -0.00005 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00005 0.00008 0.00000 0.00002 -0.00000 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 -0.00001 -0.00002 0.00004 0.00001 0.00004 0.00002 -0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00000 0.00004 0.00005 0.00005 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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 0.00004 0.00005 0.00005 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00010 -0.00010 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00012 -0.00013 -0.00010 -0.00011 -0.00010 -0.00011 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 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 3.32665 3.34291 3.33479 3.49085 3.35143 2.57157 2.74071 2.54549 2.39886 2.64955 2.49556 2.50089 2.57459 2.88737 2.05880 2.06270 2.84765 2.05862 2.06523 2.63925 2.64327 2.63228 2.04724 2.63038 2.04982 2.65466 2.64783 2.62476 2.04623 2.62968 2.04645 2.03908 2.62960 2.62538 2.04799 2.62481 2.04438 2.62903 2.04571 2.03982 1.76455 2.12420 1.91350 2.24361 2.14929 1.79173 1.79872 1.99997 1.89182 1.88354 1.90634 1.89634 1.88251 1.99285 1.88940 1.79128 1.94770 1.94252 1.89159 2.10139 2.01850 2.16286 2.09973 2.11138 2.07207 2.11392 2.08964 2.07952 2.11260 2.09340 2.07713 2.12631 2.09793 2.05493 2.07298 2.10446 2.10554 2.07320 2.10557 2.10441 1.92048 2.14369 2.21902 2.09071 2.06779 2.12463 2.12019 2.06841 2.09458 2.08170 2.08000 2.12148 2.07013 2.10031 2.11275 2.07699 2.10024 2.10595 2.07641 2.08731 2.11946 2.00033 2.12707 2.15576 1.15595 -1.02493 -3.02279 0.17184 -3.00007 3.08610 0.00502 -1.63793 2.51137 0.47694 1.43076 -0.70312 -2.73755 -0.00656 3.13602 -3.08232 0.06026 -3.06968 0.10484 1.45394 -1.78598 -0.00198 3.13171 0.00495 -3.13769 -0.00179 -3.13534 0.49307 -2.68003 2.61904 -0.55406 -1.61476 1.49532 -2.09530 1.04690 0.05432 -3.08667 2.16997 -0.97101 3.14153 0.01532 -0.00065 -3.12686 -3.13366 -0.00363 0.00853 3.13856 -0.01153 -3.13142 3.11477 -0.00512 -0.00397 3.13576 -3.13410 0.00562 -0.10177 3.05089 3.13583 0.00530 -3.05792 0.08141 -0.01071 3.12863 -3.12283 0.01635 -0.00295 3.13623 3.13047 -0.00872 -0.00926 3.13474 -3.12964 0.00958 0.00103 3.14025 0.00963 -3.13604 -3.12967 0.00784 -3.14125 -0.00229 0.00274 -3.14149 3.13601 -0.00294 -0.00149 -3.14044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000036 0.000455 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.047740e-09 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 1.7604 1.769 1.7647 1.8473 1.7735 1.3608 1.4503 1.347 1.2694 1.4021 1.3206 1.3234 1.3624 1.5279 1.0895 1.0915 1.5069 1.0894 1.0929 1.3966 1.3988 1.3929 1.0834 1.3919 1.0847 1.4048 1.4012 1.389 1.0828 1.3916 1.0829 1.079 1.3915 1.3893 1.0837 1.389 1.0818 1.3912 1.0825 1.0794 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 38 101.1021 121.7081 109.6353 128.5491 123.1455 102.6584 103.059 114.5898 108.3928 107.9198 109.2253 108.6524 107.8599 114.1814 108.255 102.6325 111.5956 111.298 108.3803 120.4005 115.6514 123.9234 120.3063 120.9728 118.7209 121.1187 119.7276 119.1479 121.043 119.9428 119.0109 121.828 120.2031 117.739 118.773 120.5766 120.6385 118.7857 120.6402 120.574 110.0353 122.8244 127.1403 119.7891 118.4757 121.7322 121.4778 118.5114 120.0107 119.2726 119.1751 121.5521 118.6095 120.3389 121.0515 119.0026 120.3352 120.6617 118.9695 119.5941 121.4362 114.6108 121.8719 123.5157 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-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 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 66.2289 -58.7271 -173.1958 9.8457 -171.8906 176.8198 0.2875 -93.8479 143.8906 27.3261 81.9748 -40.2867 -156.8512 -0.3754 179.6808 -176.6029 3.4534 -175.88 6.0063 83.3106 -102.3234 -0.1137 179.4337 0.2831 -179.7762 -0.1024 -179.6414 28.2575 -153.5473 150.0659 -31.7389 -92.5131 85.6821 -120.0545 59.9807 3.11 -176.8549 124.3284 -55.6365 179.9976 0.8787 -0.0367 -179.1556 -179.5456 -0.2084 0.4889 179.8262 -0.6613 -179.4174 178.4626 -0.2936 -0.2281 179.6654 -179.5714 0.3221 -5.8317 174.8028 179.6693 0.3038 -175.2055 4.6647 -0.6133 179.2569 -178.9252 0.9368 -0.1699 179.6921 179.3634 -0.4987 -0.5302 179.6076 -179.3148 0.5492 0.0588 179.9228 0.5516 -179.6824 -179.3167 0.4493 -179.9802 -0.1308 0.1568 -179.9938 179.6801 -0.1684 -0.0852 -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 = 0.0|-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 = 0.0|-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 = 0.0|-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 -0.0514204107 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 4.503624 0.000000 5.371251 8.551151 0.000000 4.461132 6.936234 8.425558 0.000000 4.184981 7.852281 7.818414 2.931916 0.000000 2.985403 6.278711 5.901974 2.622043 3.618748 0.000000 5.482425 8.917175 8.968867 3.215423 1.334925 4.534558 0.000000 5.199941 8.125499 9.445218 4.224356 2.165898 5.453706 2.238872 0.000000 3.620780 7.614981 6.644960 2.755861 1.435990 2.463891 2.417986 3.563167 0.000000 4.605700 6.011983 8.552742 1.816978 4.574559 2.813635 5.017480 5.734401 4.160069 0.000000 3.303477 6.737144 6.728216 1.750433 2.466729 1.261491 3.294013 4.331907 1.514858 2.740970 0.000000 3.773798 4.511542 8.153954 2.777490 4.932427 3.007674 5.653625 5.861977 4.551396 1.500469 3.196718 0.000000 3.680669 3.985162 7.461658 3.880450 5.826891 3.146949 6.696144 6.931068 5.186549 2.508335 3.812037 1.389771 0.000000 3.792990 3.985411 8.776720 3.252267 4.900146 3.908724 5.621914 5.310341 4.880967 2.517553 3.808617 1.391110 2.391175 0.000000 2.703466 6.448211 4.517306 3.943599 4.196491 1.387530 5.267640 6.066158 2.894859 4.139786 2.331823 4.064786 3.846092 4.867871 0.000000 3.624929 2.699922 7.445237 5.018401 6.574437 4.114923 7.567136 7.457314 6.010221 3.790431 4.802390 2.418129 1.386293 2.773366 4.493827 0.000000 3.731691 2.700228 8.766431 4.542204 5.755140 4.722314 6.621319 5.960846 5.739554 3.795110 4.793832 2.417159 2.771293 1.385339 5.394906 2.411098 0.000000 3.981112 7.328307 8.164743 3.616951 1.336467 4.320744 2.188127 1.308873 2.496213 5.052965 3.297744 5.078301 5.993962 4.689630 4.811907 6.505704 5.310107 0.000000 1.728027 5.727003 3.977460 4.715818 4.501664 2.427830 5.748818 6.058654 3.440622 4.879235 3.151054 4.397222 4.061998 4.896697 1.397784 4.284476 5.081760 4.755557 0.000000 3.985674 7.603817 3.984451 4.891367 5.118833 2.416157 6.051093 7.139033 3.702112 5.071607 3.321057 5.199571 4.849860 6.149131 1.393402 5.538012 6.708379 5.910610 2.390946 0.000000 3.636256 1.734149 8.117660 5.272737 6.526272 4.794372 7.517890 7.009947 6.240254 4.277904 5.207437 2.777455 2.387461 2.389334 5.216237 1.383981 1.386054 6.185405 4.784982 6.423080 0.000000 2.689034 6.329727 2.692829 6.076433 5.592346 3.698166 6.846971 7.100106 4.526556 6.218319 4.452991 5.684994 5.167402 6.161997 2.429299 5.177516 6.171060 5.796270 1.385433 2.775271 5.690328 0.000000 4.495511 8.081014 2.701599 6.210707 6.098050 3.686136 7.098581 8.043601 4.723443 6.369339 4.570767 6.329588 5.811866 7.203728 2.421116 6.263156 7.576459 6.778150 2.767507 1.383339 7.133797 2.410806 0.000000 3.973075 7.501537 1.730649 6.702477 6.293272 4.171829 7.442684 8.017444 5.060038 6.847060 5.017766 6.522840 5.935078 7.197297 2.786672 6.095404 7.332939 6.719259 2.385323 2.389577 6.804234 1.384267 1.385891 0.000000 5.921859 9.011114 9.822980 3.948793 2.060972 5.486756 1.307459 1.348468 3.443436 5.656013 4.251651 6.122210 7.259743 5.793519 6.223653 7.998430 6.678411 2.075127 6.500921 7.140395 7.725175 7.591211 8.144109 8.336832 0.000000 3.077638 7.408580 5.760285 3.654436 2.065974 2.665402 3.232378 3.935198 1.089129 4.826238 2.150375 4.944076 5.363663 5.223283 2.566949 5.991818 5.857898 2.718645 2.764809 3.374741 6.203256 3.670436 4.146030 4.260149 4.089264 0.000000 4.577099 8.614913 6.820114 3.225335 2.056816 2.955441 2.531898 4.188889 1.090878 4.682629 2.132719 5.314195 5.916115 5.790004 3.302462 6.848249 6.732294 3.310432 4.084919 3.722147 7.199458 5.030430 4.730949 5.293186 3.756740 1.751809 0.000000 4.937842 6.487792 8.212833 2.407179 5.090769 2.657555 5.538324 6.524862 4.402860 1.089107 2.919985 2.153925 2.610422 3.422708 3.900878 3.995207 4.570657 5.748006 4.846575 4.582093 4.783043 6.099921 5.888291 6.529271 6.350813 5.026909 4.749001 0.000000 5.578810 6.491903 9.641726 2.330725 5.194195 3.880752 5.418943 6.100375 4.984051 1.092309 3.667356 2.151890 3.224931 2.846662 5.223696 4.424807 4.155187 5.624296 5.959761 6.114733 4.784364 7.303664 7.429626 7.936970 5.933345 5.746530 5.449697 1.757015 0.000000 4.181455 4.832364 7.167439 4.134487 6.199391 3.034047 7.029500 7.555973 5.355359 2.710472 3.923319 2.144764 1.082457 3.375961 3.647492 2.132710 3.853668 6.564411 4.114468 4.384134 3.364876 5.127031 5.347744 5.656783 7.749922 5.541520 5.925597 2.352779 3.460478 0.000000 4.361577 4.830174 9.469069 3.020862 4.551208 4.344962 5.080649 4.652855 4.821668 2.731455 3.924969 2.150333 3.378820 1.083316 5.412798 3.856590 2.130024 4.267858 5.510298 6.698352 3.365963 6.819732 7.816397 7.857028 5.087603 5.303151 5.705984 3.787121 2.808963 4.279963 0.000000 4.096850 2.851844 7.146996 5.916842 7.404105 4.657397 8.447954 8.391865 6.709474 4.652323 5.523830 3.395718 2.144637 3.854959 4.788722 1.081612 3.393097 7.373658 4.502694 5.654246 2.148675 5.152966 6.193852 5.960303 8.941228 6.584641 7.496545 4.664221 5.311218 2.454895 4.938185 0.000000 4.270744 2.850344 9.449454 5.191222 6.077374 5.594030 6.897912 5.897758 6.280363 4.660391 5.515946 3.395384 3.852973 2.143835 6.233032 3.392390 1.081685 5.414838 5.799066 7.585884 2.149904 6.833354 8.413575 8.073506 6.750198 6.373913 7.313708 5.526015 4.908415 4.935347 2.450504 4.288820 0.000000 3.187705 6.553249 7.584048 4.045983 2.127835 4.248503 3.214793 2.138946 2.827712 5.199348 3.471246 4.922958 5.668549 4.448339 4.539766 5.974608 4.813775 1.079114 4.188221 5.728617 5.571378 5.146566 6.467081 6.208023 3.133916 2.688554 3.792310 5.887804 5.872109 6.304934 4.208717 6.784025 4.880861 0.000000 4.840769 8.296424 4.838737 4.800445 5.335544 2.636741 6.072276 7.446025 3.909776 4.981810 3.433838 5.395087 5.137219 6.472247 2.138029 6.022709 7.199173 6.300922 3.372048 1.082121 6.987350 3.857349 2.137343 3.371020 7.257109 3.847532 3.691414 4.337065 5.942164 4.535311 6.955916 6.177664 8.118544 6.286341 0.000000 2.827728 6.103327 2.844995 6.789689 6.113715 4.568413 7.416295 7.369090 5.222309 6.915145 5.233560 6.203536 5.661880 6.490544 3.405758 5.423635 6.283274 6.098721 2.143660 3.856516 5.746734 1.081258 3.393428 2.150014 8.020193 4.293240 5.823530 6.902379 7.978413 5.758778 7.157921 5.344530 6.822932 5.304996 4.938586 0.000000 5.576761 9.064939 2.857151 7.004405 6.922382 4.552544 7.827656 8.930663 5.525396 7.157309 5.412868 7.230990 6.683161 8.180991 3.396371 7.178552 8.595498 7.693336 3.848749 2.138897 8.122927 3.392456 1.081255 2.150348 8.935071 5.005909 5.359838 6.568904 8.184592 6.106711 8.787654 7.042052 9.457837 7.446618 2.458934 4.290244 0.000000 6.981738 9.887846 10.860338 4.666352 3.101083 6.441282 2.088052 2.140036 4.430207 6.356518 5.187278 6.922394 8.129477 6.555949 7.237472 8.902744 7.475549 3.116214 7.567545 8.109263 8.595958 8.661839 9.136928 9.378706 1.078881 5.122157 4.606088 7.064013 6.484945 8.619176 5.745764 9.875114 7.484696 4.146214 8.150530 9.096163 9.890523 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1703241 0.1432069 0.0972876 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 4.723617 0.000000 5.425664 9.020336 0.000000 4.606964 7.015397 8.516599 0.000000 4.377785 8.090340 7.884055 2.997682 0.000000 3.040576 6.426908 5.959118 2.652407 3.660745 0.000000 5.709971 9.185630 9.014664 3.333798 1.360817 4.606991 0.000000 5.463154 8.429369 9.579224 4.307461 2.187999 5.534619 2.258032 0.000000 3.743483 7.808699 6.679366 2.797498 1.450319 2.472024 2.455582 3.600110 0.000000 4.758945 6.059180 8.685556 1.847279 4.685441 2.873229 5.172308 5.886208 4.232517 0.000000 3.416603 6.884017 6.792093 1.773503 2.506437 1.269420 3.366609 4.399058 1.527931 2.796328 0.000000 3.973784 4.552342 8.382383 2.822013 5.097232 3.112531 5.855081 6.073419 4.674441 1.506910 3.296014 0.000000 3.742178 4.023875 7.631169 3.891048 5.915977 3.177810 6.828682 7.080211 5.229046 2.519008 3.838527 1.396629 0.000000 4.140835 4.024056 9.132242 3.340199 5.182225 4.083070 5.928091 5.645331 5.112979 2.529187 3.990747 1.398760 2.405126 0.000000 2.744006 6.691086 4.560273 3.988184 4.231276 1.402082 5.316504 6.150882 2.893098 4.221685 2.350227 4.215528 3.926000 5.109714 0.000000 3.700000 2.731556 7.700298 5.042822 6.696203 4.173548 7.728824 7.641905 6.086135 3.807120 4.856791 2.429339 1.392939 2.788892 4.618170 0.000000 4.097585 2.732364 9.195481 4.623135 6.044148 4.898431 6.931917 6.315281 5.978396 3.812775 4.972858 2.429415 2.787901 1.391935 5.660874 2.426616 0.000000 4.214333 7.600560 8.297162 3.671806 1.347013 4.380729 2.213185 1.323414 2.520471 5.172599 3.345195 5.260225 6.106009 5.001435 4.883125 6.654240 5.639888 0.000000 1.760389 6.022464 4.014515 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3.410726 2.155759 3.871682 4.859723 1.082821 3.406922 7.474878 4.555926 5.781283 2.152825 5.255795 6.358331 6.111245 9.093086 6.583849 7.512552 4.687702 5.369473 2.471468 4.956346 0.000000 4.695731 2.870804 9.946493 5.293143 6.429981 5.795915 7.268719 6.334429 6.573729 4.683556 5.728987 3.411844 3.870828 2.155618 6.534140 3.406184 1.082936 5.821872 6.195825 7.886530 2.154587 7.286016 8.780618 8.500989 7.164071 6.670437 7.591249 5.548240 4.900282 4.954039 2.469974 4.298996 0.000000 3.415959 6.821963 7.768076 4.064357 2.134133 4.296516 3.239986 2.154094 2.845506 5.286507 3.500267 5.077275 5.757638 4.737758 4.621440 6.106035 5.137355 1.079036 4.353837 5.790155 5.802158 5.332331 6.562699 6.351016 3.161548 2.697470 3.809746 5.943365 5.951839 6.311763 4.566356 6.866849 5.288611 0.000000 4.885085 8.540196 4.881028 4.776991 5.272690 2.638067 5.993380 7.423386 3.835476 5.011590 3.395026 5.501951 5.224795 6.643218 2.141838 6.162433 7.408349 6.283117 3.381951 1.083749 7.177298 3.873105 2.147270 3.381619 7.205934 3.811816 3.557677 4.344409 5.949246 4.546519 7.127881 6.304341 8.354409 6.300131 0.000000 2.844332 6.512548 2.868882 6.894620 6.240191 4.600736 7.550962 7.582107 5.289609 7.043993 5.303954 6.412520 5.774322 6.847623 3.419909 5.605943 6.707624 6.290848 2.151166 3.871237 6.092182 1.081837 3.407503 2.156346 8.201939 4.349302 5.836249 6.967265 8.119722 5.726471 7.555660 5.433386 7.326280 5.533113 4.954922 0.000000 5.623850 9.428887 2.878709 7.024003 6.894169 4.577493 7.768620 8.950568 5.485578 7.227827 5.415540 7.394574 6.817796 8.436674 3.413278 7.388037 8.910325 7.723421 3.863654 2.149703 8.414214 3.405209 1.082546 2.154875 8.909361 5.004196 5.245094 6.601860 8.237126 6.140535 9.049947 7.229815 9.816062 7.526018 2.478103 4.301977 0.000000 7.251200 10.197348 10.931814 4.800617 3.134964 6.536613 2.101073 2.155316 4.477986 6.546227 5.275047 7.157399 8.306065 6.892174 7.312010 9.108167 7.822025 3.144592 7.720044 8.107623 8.869993 8.796085 9.134910 9.434755 1.079425 5.158837 4.645247 7.209426 6.672939 8.726378 6.158522 10.042430 7.899057 4.174713 8.088358 9.275369 9.844953 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1611203 0.1380851 0.0918309 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 2717.2163166228 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 -0.0481869514 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 2765.6676725649 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 -0.0515929281 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 2731.0193493397 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 -0.0494584117 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 2727.0803206524 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 -0.0493958731 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 2713.2526890478 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 -0.0483244506 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 2723.4331404189 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 -0.0489147055 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 2731.1725853551 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 -0.0494112135 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 2731.6258491120 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 -0.0494294414 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 2727.8777119636 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 -0.0491924347 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 2723.6229491303 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 -0.0489264248 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 2734.9273828301 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 -0.0496642629 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 2727.9902939241 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 -0.0492056676 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 2724.5645192291 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 -0.0489859994 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 2729.0102959814 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 -0.0492756459 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 2728.8754061344 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 -0.0492665837 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 2731.4015061007 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 -0.0494343158 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 2729.3907052978 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 -0.0492998642 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 2731.8614307154 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 -0.0494446734 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 2730.5765073458 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 -0.0493642540 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 2730.4814768079 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 -0.0493585642 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 2730.6844968456 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 -0.0493677213 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 2730.6648532678 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 -0.0493628289 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 2730.9613746835 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 -0.0493729124 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 2731.4626119388 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 -0.0493853958 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 2733.5901898809 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 -0.0493402410 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 2732.5610148323 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 -0.0493637625 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 2739.8400229146 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 -0.0502402422 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 2730.5843370613 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 -0.0493649789 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 2734.0271050358 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 -0.0493378335 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 2731.5489964018 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 -0.0493449310 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 2730.9840052982 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 -0.0493733346 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 2730.4206335246 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 -0.0493485417 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 2730.2595519995 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 -0.0493383335 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 2730.9478323002 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 -0.0493715703 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= 1.19D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.63D-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= 666 663 664 665 666 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19821466613 -2653.39835929780 -0.200144631667 -2653.72743666559 -0.329077367797 -2653.77131994072 -0.043883275125 -2653.80145382500 -0.030133884281 -2653.80209036882 -0.000636543821 -2653.80221723262 -0.000126863797 -2653.80222667912 -0.000009446501 -2653.80222737181 -0.000000692695 -2653.80222758040 -0.000000208590 -2653.80222758836 -0.000000007960 -2653.80222758988 -0.000000001517 -2653.80222759056 -0.000000000678 -2653.80222759073 -0.000000000167 -2653.80222759061 0.000000000117 -2653.80222759041 0.000000000196 -2653.80222759 16 2.647032755522e+03 -1.182648086853e+04 3.743064843908e+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. 6.31299174e-01 -5.89022924e-01 1.54592000e+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 0.007962799 -0.001502624 0.012790935 0.005937792 0.011404206 0.007733257 -0.007012264 0.013551712 -0.000848924 0.000467809 -0.012275908 0.001420727 -0.001563900 0.011332737 -0.003218525 0.005197721 0.002049067 -0.006940851 -0.007431038 -0.012837142 -0.011363254 0.004111734 -0.004421504 0.014329263 -0.005380540 0.005874886 -0.004577443 0.005241287 -0.000626802 -0.005206247 -0.003327148 -0.003114109 0.001015832 0.001459038 -0.001288687 -0.001750345 -0.000432222 0.000954178 -0.004847636 -0.000090185 -0.003855710 0.002960290 -0.002301440 0.000967917 -0.000874334 0.000785369 0.003829202 -0.003443614 0.001048769 -0.001645428 0.004823242 0.003094165 0.016039445 0.004108186 -0.003051302 0.002983399 -0.004420372 -0.000863957 -0.001677316 -0.004730004 -0.003016926 -0.005556670 -0.003636643 0.000248472 0.003526214 0.003602203 -0.002605548 -0.000294612 -0.004565878 0.003530136 -0.006700792 0.000650249 -0.001571603 -0.016534186 0.007363519 0.000861144 0.000805894 0.000508062 -0.000264524 -0.000918977 -0.000520749 -0.000768974 0.000728143 -0.000180177 0.000385465 -0.001120236 0.000851657 -0.000641689 -0.000080524 -0.000891978 -0.000317694 -0.000912367 0.000177683 0.000278883 0.001211414 0.000066624 0.000422692 0.000452190 0.001088928 0.000055594 0.000189294 -0.000897123 0.000196011 -0.001259822 -0.000510416 0.000118276 0.000461975 0.000529479 -0.000748722 0.000818394 -0.000654931 -0.000013481 -0.000556850 0.000059307 0.016534186 0.004945466 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80667134436 -2653.80700541160 -0.000334067238 -2653.80700579301 -0.000000381404 -2653.80700885925 -0.000003066240 -2653.80700901189 -0.000000152641 -2653.80700904985 -0.000000037961 -2653.80700905389 -0.000000004038 -2653.80700905403 -0.000000000145 -2653.80700905414 -0.000000000106 -2653.80700905424 -0.000000000106 -2653.80700905421 0.000000000036 -2653.80700905 11 2.646228661006e+03 -1.172239499216e+04 3.691468656943e+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) PT369958.100S Fri Jul 23 00:49:54 2021 7.09121171e-01 -4.23768950e-01 1.60543397e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8070091 5.517E-9 4.32E-5 1.0649516,-6.0409003,4.9759486,-7.3394538,0.5242049,6.3277669 C01[X(C17H13Cl3N4S1)] -0.3880321 -0.2675978 -1.7428923 -0.000040863 0.000011899 -0.000069882 -0.000012958 -0.000016408 -0.000021938 0.000023262 -0.000017167 0.000008825 0.000067358 -0.000013545 0.000014183 -0.000136486 -0.000143885 -0.000000274 0.000044712 0.000040386 -0.000095962 0.000027745 0.000049664 -0.000072948 -0.000037862 -0.000018339 0.000023005 0.000043682 -0.000014442 0.000019705 -0.000105182 0.000030136 0.000015249 0.000001527 -0.000087342 -0.000029504 0.000062022 0.000003648 -0.000010091 0.000019228 -0.000008414 -0.000018470 -0.000083620 0.000017038 0.000020791 0.000034212 0.000009536 0.000052436 -0.000050829 -0.000005369 -0.000027361 0.000021276 -0.000042685 -0.000019974 0.000086520 0.000089749 0.000078107 0.000045443 0.000011899 0.000109433 0.000008447 -0.000043679 -0.000038039 0.000075808 0.000086503 0.000076742 0.000001406 -0.000005653 -0.000009785 -0.000003127 -0.000021680 -0.000014246 -0.000058341 0.000107034 0.000000495 0.000013429 -0.000018256 0.000011281 -0.000053019 0.000033050 0.000017901 -0.000003093 -0.000027557 0.000010913 0.000011353 0.000035745 -0.000001490 -0.000008919 0.000007463 -0.000011182 -0.000014588 -0.000000468 -0.000033060 -0.000011249 -0.000035006 0.000006544 -0.000014165 0.000008780 -0.000011778 0.000016869 0.000007625 0.000016578 0.000051401 -0.000024344 -0.000012829 -0.000005082 -0.000005753 -0.000004552 0.000000966 0.000001518 0.000024581 -0.000032252 -0.000000570 0.000000578 0.000014971 -0.000001113 -0.000003982 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-DEPAZ06 PAULAPLA Optimization imibenconazole_cis CONF29 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_cis CONF29 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_cis/octanol/CONF29/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 1.7604 1.769 1.7647 1.8473 1.7735 1.3608 1.4503 1.347 1.2694 1.4021 1.3206 1.3234 1.3624 1.5279 1.0895 1.0915 1.5069 1.0894 1.0929 1.3966 1.3988 1.3929 1.0834 1.3919 1.0847 1.4048 1.4012 1.389 1.0828 1.3916 1.0829 1.079 1.3915 1.3893 1.0837 1.389 1.0818 1.3912 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 38 101.1021 121.7081 109.6353 128.5491 123.1455 102.6584 103.059 114.5898 108.3928 107.9198 109.2253 108.6524 107.8599 114.1814 108.255 102.6325 111.5956 111.298 108.3803 120.4005 115.6514 123.9234 120.3063 120.9728 118.7209 121.1187 119.7276 119.1479 121.043 119.9428 119.0109 121.828 120.2031 117.739 118.773 120.5766 120.6385 118.7857 120.6402 120.574 110.0353 122.8244 127.1403 119.7891 118.4757 121.7322 121.4778 118.5114 120.0107 119.2726 119.1751 121.5521 118.6095 120.3389 121.0515 119.0026 120.3352 120.6617 118.9695 119.5941 121.4362 114.6108 121.8719 123.5157 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 66.2289 -58.7271 -173.1958 9.8457 -171.8906 176.8198 0.2875 -93.8479 143.8906 27.3261 81.9748 -40.2867 -156.8512 -0.3754 179.6808 -176.6029 3.4534 -175.88 6.0063 83.3106 -102.3234 -0.1137 179.4337 0.2831 -179.7762 -0.1024 -179.6414 28.2575 -153.5473 150.0659 -31.7389 -92.5131 85.6821 -120.0545 59.9807 3.11 -176.8549 124.3284 -55.6365 179.9976 0.8787 -0.0367 -179.1556 -179.5456 -0.2084 0.4889 179.8262 -0.6613 -179.4174 178.4626 -0.2936 -0.2281 179.6654 -179.5714 0.3221 -5.8317 174.8028 179.6693 0.3038 -175.2055 4.6647 -0.6133 179.2569 -178.9252 0.9368 -0.1699 179.6921 179.3634 -0.4987 -0.5302 179.6076 -179.3148 0.5492 0.0588 179.9228 0.5516 -179.6824 -179.3167 0.4493 -179.9802 -0.1308 0.1568 -179.9938 179.6801 -0.1684 -0.0852 -179.9336 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. -0.00061 0.00123 0.00513 0.00742 0.00814 0.01189 0.01556 0.01634 0.01715 0.01720 0.01748 0.01822 0.02047 0.02163 0.02207 0.02407 0.02425 0.02501 0.02569 0.02595 0.02675 0.02835 0.02857 0.02886 0.02896 0.03549 0.03640 0.03797 0.04796 0.05044 0.05204 0.05813 0.06669 0.07304 0.08359 0.09033 0.09216 0.10948 0.11186 0.11261 0.11537 0.11545 0.11726 0.11882 0.12116 0.12561 0.13003 0.13428 0.14674 0.15116 0.15369 0.15602 0.16381 0.17034 0.17942 0.18198 0.18373 0.19206 0.19308 0.19368 0.19474 0.20608 0.21100 0.22090 0.23011 0.23136 0.23684 0.24894 0.25017 0.25287 0.25396 0.29313 0.29904 0.31558 0.31729 0.32943 0.33613 0.33938 0.34537 0.34713 0.35108 0.35554 0.35756 0.35950 0.36032 0.36139 0.36147 0.36300 0.36916 0.37155 0.37528 0.39250 0.40211 0.41136 0.41632 0.42095 0.44392 0.44917 0.46209 0.46319 0.46384 0.47373 0.49929 0.50381 0.50644 0.52482 0.55536 0.74255 Angle between quadratic step and forces= 79.91 degrees. 1 2 3 0.02191500 0.00020081 0.00000002 0.00011200 0.00000025 0.00000025 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 3.32665 3.34291 3.33479 3.49085 3.35143 2.57157 2.74071 2.54549 2.39886 2.64955 2.49556 2.50089 2.57459 2.88737 2.05880 2.06270 2.84765 2.05862 2.06523 2.63925 2.64327 2.63227 2.04724 2.63038 2.04982 2.65466 2.64783 2.62476 2.04623 2.62967 2.04645 2.03908 2.62960 2.62538 2.04799 2.62481 2.04438 2.62903 2.04571 2.03982 1.76456 2.12421 1.91350 2.24360 2.14929 1.79173 1.79872 1.99997 1.89181 1.88356 1.90634 1.89634 1.88251 1.99284 1.88941 1.79127 1.94771 1.94252 1.89159 2.10139 2.01850 2.16287 2.09974 2.11137 2.07207 2.11392 2.08964 2.07952 2.11260 2.09340 2.07713 2.12630 2.09794 2.05493 2.07298 2.10446 2.10554 2.07320 2.10557 2.10441 1.92048 2.14369 2.21902 2.09071 2.06779 2.12463 2.12019 2.06841 2.09458 2.08170 2.08000 2.12148 2.07013 2.10031 2.11275 2.07699 2.10025 2.10594 2.07641 2.08731 2.11946 2.00034 2.12707 2.15576 1.15591 -1.02498 -3.02284 0.17184 -3.00006 3.08609 0.00502 -1.63795 2.51136 0.47693 1.43073 -0.70314 -2.73757 -0.00655 3.13602 -3.08230 0.06027 -3.06968 0.10483 1.45404 -1.78588 -0.00198 3.13171 0.00494 -3.13769 -0.00179 -3.13533 0.49319 -2.67991 2.61914 -0.55395 -1.61466 1.49544 -2.09535 1.04686 0.05428 -3.08670 2.16994 -0.97104 3.14155 0.01534 -0.00064 -3.12685 -3.13366 -0.00364 0.00853 3.13856 -0.01154 -3.13142 3.11476 -0.00512 -0.00398 3.13575 -3.13411 0.00562 -0.10178 3.05088 3.13582 0.00530 -3.05791 0.08141 -0.01070 3.12862 -3.12283 0.01635 -0.00297 3.13622 3.13048 -0.00870 -0.00925 3.13474 -3.12963 0.00959 0.00103 3.14024 0.00963 -3.13605 -3.12967 0.00784 -3.14125 -0.00228 0.00274 -3.14148 3.13601 -0.00294 -0.00149 -3.14043 -0.00008 -0.00003 -0.00003 -0.00008 -0.00004 -0.00006 0.00004 0.00010 0.00014 0.00004 0.00003 0.00002 0.00002 0.00006 0.00005 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00004 0.00004 0.00004 0.00004 0.00007 0.00001 0.00006 0.00002 -0.00001 0.00003 0.00005 0.00001 0.00004 0.00002 0.00006 0.00002 -0.00001 -0.00018 -0.00004 0.00004 0.00000 0.00018 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00011 -0.00003 0.00014 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00005 -0.00005 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00005 0.00008 0.00000 0.00002 -0.00000 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 -0.00001 -0.00002 0.00004 0.00001 0.00004 0.00002 -0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00076 -0.00013 -0.00015 -0.00110 0.00029 -0.00030 0.00025 0.00022 -0.00005 -0.00007 0.00010 0.00009 0.00002 0.00012 0.00024 0.00000 0.00050 0.00003 0.00015 -0.00006 -0.00019 -0.00014 0.00027 0.00014 -0.00001 0.00013 0.00003 0.00011 0.00001 -0.00001 0.00010 -0.00006 0.00003 0.00019 0.00002 0.00014 0.00008 0.00015 0.00008 -0.00002 -0.00098 -0.00008 0.00018 -0.00027 0.00077 -0.00002 0.00006 -0.00081 0.00048 -0.00054 0.00059 0.00039 -0.00010 0.00084 0.00080 -0.00008 -0.00097 -0.00019 -0.00035 -0.00072 -0.00038 0.00116 -0.00125 0.00121 0.00004 0.00012 0.00003 -0.00015 -0.00017 0.00025 -0.00007 -0.00107 0.00074 0.00028 0.00002 -0.00015 0.00011 0.00024 -0.00003 -0.00021 -0.00021 0.00014 0.00008 -0.00031 0.00053 -0.00021 -0.00019 0.00012 0.00007 0.00006 0.00018 -0.00024 0.00013 -0.00024 0.00011 0.00006 0.00012 -0.00018 -0.00003 0.00009 -0.00006 -0.00001 0.00004 -0.00002 -0.00892 -0.00888 -0.00876 0.00491 0.00691 -0.00199 0.00080 -0.00580 -0.00637 -0.00622 -0.00915 -0.00972 -0.00957 -0.00096 -0.00187 0.00207 0.00116 0.00437 0.00224 0.00641 0.00584 -0.00041 -0.00026 0.00065 0.00161 -0.00014 -0.00029 0.00464 0.00667 0.00515 0.00718 0.00559 0.00762 -0.01926 -0.01913 -0.01831 -0.01818 -0.01957 -0.01944 0.00076 0.00125 0.00063 0.00112 -0.00150 -0.00089 -0.00137 -0.00076 0.00038 0.00098 -0.00011 0.00049 0.00107 0.00060 0.00046 -0.00001 -0.00038 -0.00123 0.00016 -0.00069 0.00118 0.00081 0.00055 0.00018 -0.00000 -0.00070 -0.00061 -0.00131 -0.00071 -0.00001 -0.00024 0.00046 -0.00063 -0.00064 0.00021 0.00019 0.00006 0.00026 0.00044 0.00064 0.00075 0.00044 0.00076 0.00046 -0.00088 -0.00058 -0.00108 -0.00078 -0.00076 -0.00013 -0.00015 -0.00110 0.00029 -0.00030 0.00025 0.00022 -0.00005 -0.00007 0.00010 0.00009 0.00002 0.00012 0.00024 0.00000 0.00050 0.00003 0.00015 -0.00006 -0.00019 -0.00014 0.00027 0.00014 -0.00001 0.00013 0.00003 0.00011 0.00001 -0.00001 0.00010 -0.00006 0.00003 0.00019 0.00002 0.00014 0.00008 0.00015 0.00008 -0.00002 -0.00098 -0.00008 0.00018 -0.00027 0.00077 -0.00002 0.00006 -0.00081 0.00048 -0.00054 0.00059 0.00039 -0.00010 0.00084 0.00080 -0.00008 -0.00097 -0.00019 -0.00035 -0.00072 -0.00038 0.00115 -0.00125 0.00121 0.00004 0.00012 0.00003 -0.00015 -0.00017 0.00025 -0.00007 -0.00107 0.00074 0.00028 0.00002 -0.00015 0.00011 0.00024 -0.00003 -0.00021 -0.00021 0.00014 0.00008 -0.00031 0.00053 -0.00021 -0.00019 0.00012 0.00007 0.00006 0.00018 -0.00024 0.00013 -0.00024 0.00011 0.00006 0.00012 -0.00018 -0.00003 0.00009 -0.00006 -0.00001 0.00004 -0.00002 -0.00892 -0.00888 -0.00876 0.00491 0.00691 -0.00199 0.00080 -0.00580 -0.00637 -0.00622 -0.00915 -0.00972 -0.00957 -0.00096 -0.00187 0.00207 0.00116 0.00437 0.00224 0.00641 0.00584 -0.00041 -0.00026 0.00065 0.00161 -0.00014 -0.00029 0.00464 0.00667 0.00515 0.00718 0.00559 0.00762 -0.01926 -0.01913 -0.01831 -0.01818 -0.01957 -0.01944 0.00076 0.00125 0.00063 0.00112 -0.00150 -0.00089 -0.00137 -0.00076 0.00038 0.00098 -0.00011 0.00049 0.00107 0.00060 0.00046 -0.00001 -0.00037 -0.00122 0.00016 -0.00069 0.00118 0.00081 0.00055 0.00018 -0.00000 -0.00070 -0.00061 -0.00131 -0.00071 -0.00001 -0.00024 0.00046 -0.00063 -0.00064 0.00021 0.00019 0.00006 0.00026 0.00044 0.00064 0.00074 0.00044 0.00076 0.00046 -0.00088 -0.00058 -0.00108 -0.00078 3.32589 3.34278 3.33464 3.48975 3.35172 2.57128 2.74095 2.54570 2.39881 2.64948 2.49566 2.50098 2.57461 2.88749 2.05904 2.06271 2.84815 2.05865 2.06538 2.63919 2.64308 2.63214 2.04751 2.63052 2.04981 2.65478 2.64786 2.62487 2.04625 2.62967 2.04655 2.03903 2.62963 2.62557 2.04801 2.62495 2.04446 2.62918 2.04580 2.03980 1.76359 2.12412 1.91367 2.24333 2.15007 1.79171 1.79878 1.99916 1.89229 1.88302 1.90693 1.89673 1.88241 1.99369 1.89021 1.79119 1.94674 1.94233 1.89124 2.10067 2.01812 2.16403 2.09849 2.11258 2.07211 2.11404 2.08967 2.07937 2.11243 2.09365 2.07706 2.12523 2.09868 2.05521 2.07300 2.10431 2.10565 2.07344 2.10553 2.10420 1.92027 2.14383 2.21909 2.09040 2.06832 2.12442 2.11999 2.06854 2.09465 2.08176 2.08018 2.12125 2.07025 2.10007 2.11286 2.07705 2.10037 2.10576 2.07638 2.08740 2.11940 2.00032 2.12710 2.15573 1.14699 -1.03386 -3.03160 0.17675 -2.99315 3.08410 0.00582 -1.64375 2.50499 0.47071 1.42158 -0.71285 -2.74714 -0.00751 3.13415 -3.08023 0.06143 -3.06531 0.10707 1.46046 -1.78005 -0.00240 3.13145 0.00559 -3.13607 -0.00193 -3.13562 0.49783 -2.67323 2.62429 -0.54677 -1.60907 1.50305 -2.11460 1.02773 0.03597 -3.10488 2.15037 -0.99048 -3.14087 0.01659 -0.00001 -3.12573 -3.13516 -0.00453 0.00716 3.13780 -0.01116 -3.13045 3.11465 -0.00463 -0.00292 3.13635 -3.13365 0.00561 -0.10216 3.04966 3.13598 0.00461 -3.05673 0.08222 -0.01015 3.12880 -3.12284 0.01565 -0.00357 3.13491 3.12977 -0.00871 -0.00949 3.13520 -3.13026 0.00894 0.00123 3.14044 0.00969 -3.13579 -3.12923 0.00848 -3.14050 -0.00184 0.00350 -3.14103 3.13513 -0.00351 -0.00257 -3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000036 0.119308 0.021911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.290267e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.9478323002 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 -0.0493715703 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.723617 0.000000 5.425664 9.020336 0.000000 4.606964 7.015397 8.516599 0.000000 4.377785 8.090340 7.884055 2.997682 0.000000 3.040576 6.426908 5.959118 2.652407 3.660745 0.000000 5.709971 9.185630 9.014664 3.333798 1.360817 4.606991 0.000000 5.463154 8.429369 9.579224 4.307461 2.187999 5.534619 2.258032 0.000000 3.743483 7.808699 6.679366 2.797498 1.450319 2.472024 2.455582 3.600110 0.000000 4.758945 6.059180 8.685556 1.847279 4.685441 2.873229 5.172308 5.886208 4.232517 0.000000 3.416603 6.884017 6.792093 1.773503 2.506437 1.269420 3.366609 4.399058 1.527931 2.796328 0.000000 3.973784 4.552342 8.382383 2.822013 5.097232 3.112531 5.855081 6.073419 4.674441 1.506910 3.296014 0.000000 3.742178 4.023875 7.631169 3.891048 5.915977 3.177810 6.828682 7.080211 5.229046 2.519008 3.838527 1.396629 0.000000 4.140835 4.024056 9.132242 3.340199 5.182225 4.083070 5.928091 5.645331 5.112979 2.529187 3.990747 1.398760 2.405126 0.000000 2.744006 6.691086 4.560273 3.988184 4.231276 1.402082 5.316504 6.150882 2.893098 4.221685 2.350227 4.215528 3.926000 5.109714 0.000000 3.700000 2.731556 7.700298 5.042822 6.696203 4.173548 7.728824 7.641905 6.086135 3.807120 4.856791 2.429339 1.392939 2.788892 4.618170 0.000000 4.097585 2.732364 9.195481 4.623135 6.044148 4.898431 6.931917 6.315281 5.978396 3.812775 4.972858 2.429415 2.787901 1.391935 5.660874 2.426616 0.000000 4.214333 7.600560 8.297162 3.671806 1.347013 4.380729 2.213185 1.323414 2.520471 5.172599 3.345195 5.260225 6.106009 5.001435 4.883125 6.654240 5.639888 0.000000 1.760389 6.022464 4.014515 4.803296 4.605149 2.452896 5.867629 6.225938 3.493508 4.991453 3.210498 4.581954 4.148811 5.206057 1.404785 4.422382 5.427274 4.905259 0.000000 4.031767 7.886331 4.022680 4.907477 5.103345 2.430169 6.027963 7.172295 3.663096 5.134610 3.315320 5.342763 4.952084 6.375373 1.401171 5.697061 6.974284 5.942480 2.401876 0.000000 3.865559 1.768993 8.501738 5.319824 6.730696 4.914861 7.752169 7.278152 6.399471 4.290297 5.323663 2.783420 2.394168 2.395697 5.425722 1.388964 1.391563 6.423733 5.050465 6.654786 0.000000 2.714997 6.705530 2.723570 6.163825 5.686596 3.728238 6.945560 7.266969 4.572341 6.335193 4.510272 5.884163 5.281199 6.493703 2.442542 5.359959 6.560254 5.948895 1.391525 2.789407 6.011621 0.000000 4.541331 8.434798 2.733961 6.241736 6.094164 3.708583 7.076076 8.093891 4.697331 6.447208 4.580714 6.498079 5.938548 7.470755 2.434410 6.461896 7.898562 6.831169 2.781109 1.389291 7.422656 2.424964 0.000000 4.005188 7.893464 1.764697 6.759168 6.332461 4.194853 7.471117 8.122018 5.064867 6.943586 5.048177 6.710365 6.061643 7.504213 2.795580 6.299922 7.702478 6.819384 2.390949 2.395803 7.126987 1.388988 1.391220 0.000000 6.185256 9.312334 9.910217 4.069082 2.093662 5.577013 1.320596 1.362415 3.489610 5.830686 4.334553 6.347634 7.421690 6.128841 6.299398 8.191122 7.023253 2.102953 6.654347 7.147614 7.991832 7.730316 8.156326 8.404171 0.000000 3.143876 7.594508 5.813723 3.675666 2.070628 2.656942 3.261832 3.959950 1.089472 4.877905 2.148906 5.046526 5.380714 5.442812 2.558175 6.045096 6.092721 2.729913 2.797674 3.359465 6.352760 3.711579 4.147942 4.280096 4.124675 0.000000 4.670026 8.796046 6.782455 3.281050 2.066168 2.949536 2.557255 4.219508 1.091535 4.751581 2.143089 5.426177 5.947462 6.005358 3.260984 6.911073 6.954461 3.330809 4.092295 3.623433 7.344042 5.020293 4.634587 5.231977 3.792890 1.762903 0.000000 5.032254 6.535137 8.290403 2.420726 5.157890 2.682799 5.646502 6.636184 4.433293 1.089373 2.937810 2.160068 2.620423 3.434395 3.940710 4.011522 4.588707 5.828648 4.902387 4.609467 4.795769 6.158364 5.923529 6.573393 6.480564 5.041285 4.773758 0.000000 5.751319 6.543915 9.772246 2.343040 5.290918 3.932232 5.559384 6.247027 5.040694 1.092873 3.707526 2.159049 3.268085 2.824964 5.298707 4.467399 4.152089 5.734869 6.076673 6.162498 4.801168 7.425580 7.494377 8.029770 6.100569 5.786829 5.501589 1.769722 0.000000 4.120752 4.872199 7.206978 4.111832 6.204321 2.970506 7.084526 7.629054 5.307085 2.718284 3.870377 2.150533 1.083353 3.389518 3.609610 2.141014 3.871134 6.594677 4.062132 4.383775 3.374061 5.099707 5.361862 5.653105 7.837677 5.461488 5.865741 2.362129 3.520876 0.000000 4.761737 4.872030 9.848427 3.138907 4.907010 4.541468 5.459751 5.073260 5.112322 2.738418 4.145675 2.155870 3.391914 1.084718 5.675086 3.873574 2.139763 4.659677 5.852217 6.934631 3.376283 7.183305 8.095210 8.185674 5.503494 5.581387 5.980373 3.793707 2.753195 4.291608 0.000000 4.058986 2.871620 7.350383 5.929073 7.479807 4.676819 8.568236 8.533009 6.738345 4.673927 5.542755 3.410726 2.155759 3.871682 4.859723 1.082821 3.406922 7.474878 4.555926 5.781283 2.152825 5.255795 6.358331 6.111245 9.093086 6.583849 7.512552 4.687702 5.369473 2.471468 4.956346 0.000000 4.695731 2.870804 9.946493 5.293143 6.429981 5.795915 7.268719 6.334429 6.573729 4.683556 5.728987 3.411844 3.870828 2.155618 6.534140 3.406184 1.082936 5.821872 6.195825 7.886530 2.154587 7.286016 8.780618 8.500989 7.164071 6.670437 7.591249 5.548240 4.900282 4.954039 2.469974 4.298996 0.000000 3.415959 6.821963 7.768076 4.064357 2.134133 4.296516 3.239986 2.154094 2.845506 5.286507 3.500267 5.077275 5.757638 4.737758 4.621440 6.106035 5.137355 1.079036 4.353837 5.790155 5.802158 5.332331 6.562699 6.351016 3.161548 2.697470 3.809746 5.943365 5.951839 6.311763 4.566356 6.866849 5.288611 0.000000 4.885085 8.540196 4.881028 4.776991 5.272690 2.638067 5.993380 7.423386 3.835476 5.011590 3.395026 5.501951 5.224795 6.643218 2.141838 6.162433 7.408349 6.283117 3.381951 1.083749 7.177298 3.873105 2.147270 3.381619 7.205934 3.811816 3.557677 4.344409 5.949246 4.546519 7.127881 6.304341 8.354409 6.300131 0.000000 2.844332 6.512548 2.868882 6.894620 6.240191 4.600736 7.550962 7.582107 5.289609 7.043993 5.303954 6.412520 5.774322 6.847623 3.419909 5.605943 6.707624 6.290848 2.151166 3.871237 6.092182 1.081837 3.407503 2.156346 8.201939 4.349302 5.836249 6.967265 8.119722 5.726471 7.555660 5.433386 7.326280 5.533113 4.954922 0.000000 5.623850 9.428887 2.878709 7.024003 6.894169 4.577493 7.768620 8.950568 5.485578 7.227827 5.415540 7.394574 6.817796 8.436674 3.413278 7.388037 8.910325 7.723421 3.863654 2.149703 8.414214 3.405209 1.082546 2.154875 8.909361 5.004196 5.245094 6.601860 8.237126 6.140535 9.049947 7.229815 9.816062 7.526018 2.478103 4.301977 0.000000 7.251200 10.197348 10.931814 4.800617 3.134964 6.536613 2.101073 2.155316 4.477986 6.546227 5.275047 7.157399 8.306065 6.892174 7.312010 9.108167 7.822025 3.144592 7.720044 8.107623 8.869993 8.796085 9.134910 9.434755 1.079425 5.158837 4.645247 7.209426 6.672939 8.726378 6.158522 10.042430 7.899057 4.174713 8.088358 9.275369 9.844953 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1611203 0.1380851 0.0918309 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= 1.19D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.63D-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 -2653.80700905411 -2653.80700905 1 2.646228661174e+03 -1.172239499104e+04 3.691468655666e+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= 3.68D+02 5.77D+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= 5.58D+01 1.14D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 5.46D-01 5.26D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.29D-03 3.43D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.12D-05 2.95D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.73D-08 1.49D-05. 62 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.83D-11 4.30D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 6.51D-14 1.37D-08. 1 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.04D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 750 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 445.516 41.579 362.643 17.835 -56.260 342.050 498.240 52.012 409.383 29.314 -73.272 414.335 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT112276.200S Fri Jul 23 03:20:45 2021 7.09121211e-01 -4.23769117e-01 1.60543390e+00 4.45515709e+02 4.15786122e+01 3.62642727e+02 1.78347487e+01 -5.62597082e+01 3.42049617e+02 -17.5599 -9.5141 0.0015 0.0024 0.0024 2.4314 9.2992 10.5476 28.7917 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 -16.3944 7.9911 28.5623 36.1588 42.4902 53.0867 54.9633 79.0181 82.7778 98.0475 120.3296 133.0198 169.2196 172.5992 201.3779 248.1079 263.2171 289.1691 301.9111 317.7787 334.3712 347.2014 374.4419 394.4853 404.8970 416.6860 429.3535 455.0636 471.2354 499.0939 510.9635 550.4811 567.8404 632.6390 642.4313 645.3419 660.0941 667.6947 686.7582 690.0852 719.7140 732.0838 743.8454 795.3070 821.4531 833.0449 837.6876 842.0939 854.8895 884.9155 891.3644 895.8705 903.5793 935.4636 950.0734 966.4673 969.0809 984.8181 1027.0488 1029.6006 1061.5591 1093.7300 1100.5301 1106.3909 1137.4902 1145.1683 1164.3019 1185.5570 1191.4201 1208.3021 1220.9005 1231.1342 1240.7188 1280.5430 1284.3527 1287.6278 1291.6504 1321.9423 1336.0586 1344.4180 1372.3075 1391.8168 1408.4164 1431.2884 1441.0348 1457.4951 1473.0265 1487.3276 1518.8740 1533.2973 1584.1832 1613.7839 1614.3566 1629.8803 1680.1025 3066.1997 3081.7957 3129.3259 3132.7664 3172.3799 3185.1605 3186.5746 3198.7879 3202.2934 3205.3394 3208.1086 3248.1123 3262.7381 6.6453 11.2802 8.3266 5.8642 7.3891 6.0329 11.7078 5.9999 5.5246 8.1071 6.9130 8.1676 9.1603 7.3318 16.8690 7.6536 4.6382 8.5138 10.4029 7.7114 6.8864 2.3394 2.7780 10.5351 6.7748 3.0249 4.3877 4.6084 7.8499 5.6604 3.5946 5.7381 4.2134 4.8505 5.2961 5.7774 6.5785 4.6636 5.4276 3.5321 5.8222 3.6955 4.8463 3.6677 3.4567 1.3540 1.6281 1.7176 5.3340 1.4081 1.4598 1.8780 1.4146 3.0060 4.2841 1.3601 1.3459 1.3624 4.2329 4.9595 4.2529 2.9534 5.6131 2.6634 1.3777 2.0608 1.3584 1.9842 1.1416 1.1275 2.8860 1.6273 2.9783 1.4834 1.5276 2.1921 9.0052 2.5560 2.8784 1.6705 1.3978 2.7037 3.1556 2.3159 1.2005 1.1697 3.3129 2.5196 2.2763 3.7894 7.5801 6.6009 6.4478 5.6922 11.5893 1.0624 1.0603 1.1035 1.1053 1.0899 1.0894 1.0900 1.0945 1.0956 1.0954 1.0938 1.0965 1.1000 0.0011 0.0004 0.0040 0.0045 0.0079 0.0100 0.0208 0.0221 0.0223 0.0459 0.0590 0.0851 0.1545 0.1287 0.4031 0.2776 0.1893 0.4194 0.5587 0.4588 0.4536 0.1662 0.2295 0.9659 0.6544 0.3094 0.4766 0.5623 1.0270 0.8307 0.5529 1.0245 0.8004 1.1438 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0.1654635 -0.0665831 0.0062663 -0.0434024 -0.0466609 0.0536036 -0.0032983 0.0450584 0.0887178 0.1694366 -0.028741 -0.0094535 -0.0510468 -0.0125707 0.0556494 -0.0232753 0.0374017 0.1103448 0.1502414 -0.0114972 -0.0649725 -0.021368 0.1238283 0.0084061 -0.0785861 0.0187603 -0.0062765 0.1838022 -0.0215521 -0.0278077 -0.0269505 0.0771334 0.0144824 -0.0184655 -0.0069922 0.1557572 0.13834 0.0452991 -0.0306834 0.0208816 0.0457581 -0.0863974 -0.0309597 -0.0887338 0.0593702 0.1579653 0.019151 -0.0317319 0.0192949 0.0857234 -0.0377614 -0.0253114 -0.0491672 0.0963168 0.1108921 0.0503006 -0.0864799 0.0509903 0.1067971 0.0339682 -0.0818531 0.0175524 0.0609974 0.1702825 -0.0325499 -0.0194372 -0.0377276 0.0293868 0.0152084 -0.0103321 0.0225641 0.1145264 327.897835|-13.1000529|454.0356758|59.9590806|-17.1906069|368.2745426 -0.000040863 0.000011901 -0.000069880 -0.000012957 -0.000016410 -0.000021938 0.000023265 -0.000017172 0.000008825 0.000067352 -0.000013544 0.000014189 -0.000136499 -0.000143899 -0.000000287 0.000044707 0.000040383 -0.000095953 0.000027746 0.000049659 -0.000072947 -0.000037863 -0.000018338 0.000023002 0.000043692 -0.000014443 0.000019694 -0.000105178 0.000030137 0.000015253 0.000001525 -0.000087325 -0.000029516 0.000062014 0.000003645 -0.000010118 0.000019227 -0.000008412 -0.000018463 -0.000083617 0.000017039 0.000020800 0.000034224 0.000009517 0.000052444 -0.000050840 -0.000005374 -0.000027378 0.000021276 -0.000042699 -0.000019972 0.000086526 0.000089736 0.000078132 0.000045440 0.000011906 0.000109431 0.000008449 -0.000043685 -0.000038041 0.000075818 0.000086527 0.000076756 0.000001409 -0.000005652 -0.000009781 -0.000003136 -0.000021661 -0.000014245 -0.000058340 0.000107030 0.000000493 0.000013430 -0.000018239 0.000011277 -0.000053020 0.000033052 0.000017903 -0.000003094 -0.000027557 0.000010914 0.000011352 0.000035747 -0.000001492 -0.000008917 0.000007461 -0.000011183 -0.000014587 -0.000000469 -0.000033057 -0.000011249 -0.000035009 0.000006545 -0.000014165 0.000008780 -0.000011777 0.000016870 0.000007625 0.000016580 0.000051403 -0.000024336 -0.000012829 -0.000005083 -0.000005757 -0.000004556 0.000000967 0.000001519 0.000024582 -0.000032253 -0.000000571 0.000000576 0.000014971 -0.000001112 -0.000003983 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 23-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_cis/octanol/CO #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_cis CONF29 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 2730.9478323002 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 -0.0493715703 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.723617 0.000000 5.425664 9.020336 0.000000 4.606964 7.015397 8.516599 0.000000 4.377785 8.090340 7.884055 2.997682 0.000000 3.040576 6.426908 5.959118 2.652407 3.660745 0.000000 5.709971 9.185630 9.014664 3.333798 1.360817 4.606991 0.000000 5.463154 8.429369 9.579224 4.307461 2.187999 5.534619 2.258032 0.000000 3.743483 7.808699 6.679366 2.797498 1.450319 2.472024 2.455582 3.600110 0.000000 4.758945 6.059180 8.685556 1.847279 4.685441 2.873229 5.172308 5.886208 4.232517 0.000000 3.416603 6.884017 6.792093 1.773503 2.506437 1.269420 3.366609 4.399058 1.527931 2.796328 0.000000 3.973784 4.552342 8.382383 2.822013 5.097232 3.112531 5.855081 6.073419 4.674441 1.506910 3.296014 0.000000 3.742178 4.023875 7.631169 3.891048 5.915977 3.177810 6.828682 7.080211 5.229046 2.519008 3.838527 1.396629 0.000000 4.140835 4.024056 9.132242 3.340199 5.182225 4.083070 5.928091 5.645331 5.112979 2.529187 3.990747 1.398760 2.405126 0.000000 2.744006 6.691086 4.560273 3.988184 4.231276 1.402082 5.316504 6.150882 2.893098 4.221685 2.350227 4.215528 3.926000 5.109714 0.000000 3.700000 2.731556 7.700298 5.042822 6.696203 4.173548 7.728824 7.641905 6.086135 3.807120 4.856791 2.429339 1.392939 2.788892 4.618170 0.000000 4.097585 2.732364 9.195481 4.623135 6.044148 4.898431 6.931917 6.315281 5.978396 3.812775 4.972858 2.429415 2.787901 1.391935 5.660874 2.426616 0.000000 4.214333 7.600560 8.297162 3.671806 1.347013 4.380729 2.213185 1.323414 2.520471 5.172599 3.345195 5.260225 6.106009 5.001435 4.883125 6.654240 5.639888 0.000000 1.760389 6.022464 4.014515 4.803296 4.605149 2.452896 5.867629 6.225938 3.493508 4.991453 3.210498 4.581954 4.148811 5.206057 1.404785 4.422382 5.427274 4.905259 0.000000 4.031767 7.886331 4.022680 4.907477 5.103345 2.430169 6.027963 7.172295 3.663096 5.134610 3.315320 5.342763 4.952084 6.375373 1.401171 5.697061 6.974284 5.942480 2.401876 0.000000 3.865559 1.768993 8.501738 5.319824 6.730696 4.914861 7.752169 7.278152 6.399471 4.290297 5.323663 2.783420 2.394168 2.395697 5.425722 1.388964 1.391563 6.423733 5.050465 6.654786 0.000000 2.714997 6.705530 2.723570 6.163825 5.686596 3.728238 6.945560 7.266969 4.572341 6.335193 4.510272 5.884163 5.281199 6.493703 2.442542 5.359959 6.560254 5.948895 1.391525 2.789407 6.011621 0.000000 4.541331 8.434798 2.733961 6.241736 6.094164 3.708583 7.076076 8.093891 4.697331 6.447208 4.580714 6.498079 5.938548 7.470755 2.434410 6.461896 7.898562 6.831169 2.781109 1.389291 7.422656 2.424964 0.000000 4.005188 7.893464 1.764697 6.759168 6.332461 4.194853 7.471117 8.122018 5.064867 6.943586 5.048177 6.710365 6.061643 7.504213 2.795580 6.299922 7.702478 6.819384 2.390949 2.395803 7.126987 1.388988 1.391220 0.000000 6.185256 9.312334 9.910217 4.069082 2.093662 5.577013 1.320596 1.362415 3.489610 5.830686 4.334553 6.347634 7.421690 6.128841 6.299398 8.191122 7.023253 2.102953 6.654347 7.147614 7.991832 7.730316 8.156326 8.404171 0.000000 3.143876 7.594508 5.813723 3.675666 2.070628 2.656942 3.261832 3.959950 1.089472 4.877905 2.148906 5.046526 5.380714 5.442812 2.558175 6.045096 6.092721 2.729913 2.797674 3.359465 6.352760 3.711579 4.147942 4.280096 4.124675 0.000000 4.670026 8.796046 6.782455 3.281050 2.066168 2.949536 2.557255 4.219508 1.091535 4.751581 2.143089 5.426177 5.947462 6.005358 3.260984 6.911073 6.954461 3.330809 4.092295 3.623433 7.344042 5.020293 4.634587 5.231977 3.792890 1.762903 0.000000 5.032254 6.535137 8.290403 2.420726 5.157890 2.682799 5.646502 6.636184 4.433293 1.089373 2.937810 2.160068 2.620423 3.434395 3.940710 4.011522 4.588707 5.828648 4.902387 4.609467 4.795769 6.158364 5.923529 6.573393 6.480564 5.041285 4.773758 0.000000 5.751319 6.543915 9.772246 2.343040 5.290918 3.932232 5.559384 6.247027 5.040694 1.092873 3.707526 2.159049 3.268085 2.824964 5.298707 4.467399 4.152089 5.734869 6.076673 6.162498 4.801168 7.425580 7.494377 8.029770 6.100569 5.786829 5.501589 1.769722 0.000000 4.120752 4.872199 7.206978 4.111832 6.204321 2.970506 7.084526 7.629054 5.307085 2.718284 3.870377 2.150533 1.083353 3.389518 3.609610 2.141014 3.871134 6.594677 4.062132 4.383775 3.374061 5.099707 5.361862 5.653105 7.837677 5.461488 5.865741 2.362129 3.520876 0.000000 4.761737 4.872030 9.848427 3.138907 4.907010 4.541468 5.459751 5.073260 5.112322 2.738418 4.145675 2.155870 3.391914 1.084718 5.675086 3.873574 2.139763 4.659677 5.852217 6.934631 3.376283 7.183305 8.095210 8.185674 5.503494 5.581387 5.980373 3.793707 2.753195 4.291608 0.000000 4.058986 2.871620 7.350383 5.929073 7.479807 4.676819 8.568236 8.533009 6.738345 4.673927 5.542755 3.410726 2.155759 3.871682 4.859723 1.082821 3.406922 7.474878 4.555926 5.781283 2.152825 5.255795 6.358331 6.111245 9.093086 6.583849 7.512552 4.687702 5.369473 2.471468 4.956346 0.000000 4.695731 2.870804 9.946493 5.293143 6.429981 5.795915 7.268719 6.334429 6.573729 4.683556 5.728987 3.411844 3.870828 2.155618 6.534140 3.406184 1.082936 5.821872 6.195825 7.886530 2.154587 7.286016 8.780618 8.500989 7.164071 6.670437 7.591249 5.548240 4.900282 4.954039 2.469974 4.298996 0.000000 3.415959 6.821963 7.768076 4.064357 2.134133 4.296516 3.239986 2.154094 2.845506 5.286507 3.500267 5.077275 5.757638 4.737758 4.621440 6.106035 5.137355 1.079036 4.353837 5.790155 5.802158 5.332331 6.562699 6.351016 3.161548 2.697470 3.809746 5.943365 5.951839 6.311763 4.566356 6.866849 5.288611 0.000000 4.885085 8.540196 4.881028 4.776991 5.272690 2.638067 5.993380 7.423386 3.835476 5.011590 3.395026 5.501951 5.224795 6.643218 2.141838 6.162433 7.408349 6.283117 3.381951 1.083749 7.177298 3.873105 2.147270 3.381619 7.205934 3.811816 3.557677 4.344409 5.949246 4.546519 7.127881 6.304341 8.354409 6.300131 0.000000 2.844332 6.512548 2.868882 6.894620 6.240191 4.600736 7.550962 7.582107 5.289609 7.043993 5.303954 6.412520 5.774322 6.847623 3.419909 5.605943 6.707624 6.290848 2.151166 3.871237 6.092182 1.081837 3.407503 2.156346 8.201939 4.349302 5.836249 6.967265 8.119722 5.726471 7.555660 5.433386 7.326280 5.533113 4.954922 0.000000 5.623850 9.428887 2.878709 7.024003 6.894169 4.577493 7.768620 8.950568 5.485578 7.227827 5.415540 7.394574 6.817796 8.436674 3.413278 7.388037 8.910325 7.723421 3.863654 2.149703 8.414214 3.405209 1.082546 2.154875 8.909361 5.004196 5.245094 6.601860 8.237126 6.140535 9.049947 7.229815 9.816062 7.526018 2.478103 4.301977 0.000000 7.251200 10.197348 10.931814 4.800617 3.134964 6.536613 2.101073 2.155316 4.477986 6.546227 5.275047 7.157399 8.306065 6.892174 7.312010 9.108167 7.822025 3.144592 7.720044 8.107623 8.869993 8.796085 9.134910 9.434755 1.079425 5.158837 4.645247 7.209426 6.672939 8.726378 6.158522 10.042430 7.899057 4.174713 8.088358 9.275369 9.844953 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1611203 0.1380851 0.0918309 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= 1.19D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.63D-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 -2653.80700905450 -2653.80700905424 0.000000000259 -2653.80700905 2 2.646228661063e+03 -1.172239499120e+04 3.691468655932e+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. PT1794.500S Fri Jul 23 03:22:56 2021 GINC-DEPAZ06 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_cis CONF29 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8070091 RMSD=2.101e-09 Dipole=-0.3880321,-0.2675979,-1.7428923 Quadrupole=1.0649507,-6.0408991,4.9759484,-7.339453,0.5242044,6.3277664 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.0405155476 1.3260810308 0.9768537105 0 4.5485639344 2.1180254277 1.7678857187 0 -3.344336566 4.5827829317 -1.8367716799 0 0.3557238455 -2.9867012917 -0.5938207551 0 -2.0167129195 -2.5743729371 1.1915710486 0 -0.3698708876 -0.5610458141 -1.3843709594 0 -2.3721230484 -3.8847135179 1.099293514 0 -1.6651319584 -3.3981257873 3.1878581892 0 -2.0432994155 -1.6943584122 0.0390555298 0 1.8945218829 -2.3296350744 -1.3766387655 0 -0.7113975146 -1.5741520026 -0.6999716492 0 2.564944371 -1.2308250725 -0.593103953 0 2.7441790317 0.0320216465 -1.1620209653 0 3.0194538617 -1.4510717382 0.7112891648 0 -1.1279743076 0.617065852 -1.4406452427 0 3.3615896154 1.0599060325 -0.4531221072 0 3.6304991863 -0.4344824663 1.4397482143 0 -1.5941415718 -2.306995194 2.4423258174 0 -1.0262777697 1.6113446379 -0.4534838349 0 -1.929639763 0.8867310169 -2.5577364897 0 3.7886932278 0.813799411 0.8454285129 0 -1.6982464015 2.8247618679 -0.5649286199 0 -2.6142835187 2.0887708288 -2.686165389 0 -2.4883361401 3.0470326327 -1.6854826056 0 -2.1446468838 -4.3329537776 2.3204849648 0 -2.3611916942 -0.7057877724 0.36863501 0 -2.7950490503 -2.073414917 -0.6556657806 0 1.6523062279 -2.0095598199 -2.3893662661 0 2.5291081828 -3.2172578434 -1.4382615278 0 2.3861141031 0.2245781438 -2.1661947257 0 2.8879447102 -2.4235303396 1.1735034848 0 3.4876181383 2.0384145277 -0.8993713281 0 3.9751152693 -0.6106767501 2.451155622 0 -1.2559753901 -1.3292837226 2.7489905783 0 -2.0072334428 0.133237054 -3.3328092951 0 -1.6048292092 3.5742873181 0.2095756528 0 -3.2326918174 2.2756566952 -3.5548136274 0 -2.3357792388 -5.3590220868 2.595822511 Gaussian 16 23-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_cis/octanol/CO #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_cis CONF29 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 2730.9478323002 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 -0.0493715703 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.723617 0.000000 5.425664 9.020336 0.000000 4.606964 7.015397 8.516599 0.000000 4.377785 8.090340 7.884055 2.997682 0.000000 3.040576 6.426908 5.959118 2.652407 3.660745 0.000000 5.709971 9.185630 9.014664 3.333798 1.360817 4.606991 0.000000 5.463154 8.429369 9.579224 4.307461 2.187999 5.534619 2.258032 0.000000 3.743483 7.808699 6.679366 2.797498 1.450319 2.472024 2.455582 3.600110 0.000000 4.758945 6.059180 8.685556 1.847279 4.685441 2.873229 5.172308 5.886208 4.232517 0.000000 3.416603 6.884017 6.792093 1.773503 2.506437 1.269420 3.366609 4.399058 1.527931 2.796328 0.000000 3.973784 4.552342 8.382383 2.822013 5.097232 3.112531 5.855081 6.073419 4.674441 1.506910 3.296014 0.000000 3.742178 4.023875 7.631169 3.891048 5.915977 3.177810 6.828682 7.080211 5.229046 2.519008 3.838527 1.396629 0.000000 4.140835 4.024056 9.132242 3.340199 5.182225 4.083070 5.928091 5.645331 5.112979 2.529187 3.990747 1.398760 2.405126 0.000000 2.744006 6.691086 4.560273 3.988184 4.231276 1.402082 5.316504 6.150882 2.893098 4.221685 2.350227 4.215528 3.926000 5.109714 0.000000 3.700000 2.731556 7.700298 5.042822 6.696203 4.173548 7.728824 7.641905 6.086135 3.807120 4.856791 2.429339 1.392939 2.788892 4.618170 0.000000 4.097585 2.732364 9.195481 4.623135 6.044148 4.898431 6.931917 6.315281 5.978396 3.812775 4.972858 2.429415 2.787901 1.391935 5.660874 2.426616 0.000000 4.214333 7.600560 8.297162 3.671806 1.347013 4.380729 2.213185 1.323414 2.520471 5.172599 3.345195 5.260225 6.106009 5.001435 4.883125 6.654240 5.639888 0.000000 1.760389 6.022464 4.014515 4.803296 4.605149 2.452896 5.867629 6.225938 3.493508 4.991453 3.210498 4.581954 4.148811 5.206057 1.404785 4.422382 5.427274 4.905259 0.000000 4.031767 7.886331 4.022680 4.907477 5.103345 2.430169 6.027963 7.172295 3.663096 5.134610 3.315320 5.342763 4.952084 6.375373 1.401171 5.697061 6.974284 5.942480 2.401876 0.000000 3.865559 1.768993 8.501738 5.319824 6.730696 4.914861 7.752169 7.278152 6.399471 4.290297 5.323663 2.783420 2.394168 2.395697 5.425722 1.388964 1.391563 6.423733 5.050465 6.654786 0.000000 2.714997 6.705530 2.723570 6.163825 5.686596 3.728238 6.945560 7.266969 4.572341 6.335193 4.510272 5.884163 5.281199 6.493703 2.442542 5.359959 6.560254 5.948895 1.391525 2.789407 6.011621 0.000000 4.541331 8.434798 2.733961 6.241736 6.094164 3.708583 7.076076 8.093891 4.697331 6.447208 4.580714 6.498079 5.938548 7.470755 2.434410 6.461896 7.898562 6.831169 2.781109 1.389291 7.422656 2.424964 0.000000 4.005188 7.893464 1.764697 6.759168 6.332461 4.194853 7.471117 8.122018 5.064867 6.943586 5.048177 6.710365 6.061643 7.504213 2.795580 6.299922 7.702478 6.819384 2.390949 2.395803 7.126987 1.388988 1.391220 0.000000 6.185256 9.312334 9.910217 4.069082 2.093662 5.577013 1.320596 1.362415 3.489610 5.830686 4.334553 6.347634 7.421690 6.128841 6.299398 8.191122 7.023253 2.102953 6.654347 7.147614 7.991832 7.730316 8.156326 8.404171 0.000000 3.143876 7.594508 5.813723 3.675666 2.070628 2.656942 3.261832 3.959950 1.089472 4.877905 2.148906 5.046526 5.380714 5.442812 2.558175 6.045096 6.092721 2.729913 2.797674 3.359465 6.352760 3.711579 4.147942 4.280096 4.124675 0.000000 4.670026 8.796046 6.782455 3.281050 2.066168 2.949536 2.557255 4.219508 1.091535 4.751581 2.143089 5.426177 5.947462 6.005358 3.260984 6.911073 6.954461 3.330809 4.092295 3.623433 7.344042 5.020293 4.634587 5.231977 3.792890 1.762903 0.000000 5.032254 6.535137 8.290403 2.420726 5.157890 2.682799 5.646502 6.636184 4.433293 1.089373 2.937810 2.160068 2.620423 3.434395 3.940710 4.011522 4.588707 5.828648 4.902387 4.609467 4.795769 6.158364 5.923529 6.573393 6.480564 5.041285 4.773758 0.000000 5.751319 6.543915 9.772246 2.343040 5.290918 3.932232 5.559384 6.247027 5.040694 1.092873 3.707526 2.159049 3.268085 2.824964 5.298707 4.467399 4.152089 5.734869 6.076673 6.162498 4.801168 7.425580 7.494377 8.029770 6.100569 5.786829 5.501589 1.769722 0.000000 4.120752 4.872199 7.206978 4.111832 6.204321 2.970506 7.084526 7.629054 5.307085 2.718284 3.870377 2.150533 1.083353 3.389518 3.609610 2.141014 3.871134 6.594677 4.062132 4.383775 3.374061 5.099707 5.361862 5.653105 7.837677 5.461488 5.865741 2.362129 3.520876 0.000000 4.761737 4.872030 9.848427 3.138907 4.907010 4.541468 5.459751 5.073260 5.112322 2.738418 4.145675 2.155870 3.391914 1.084718 5.675086 3.873574 2.139763 4.659677 5.852217 6.934631 3.376283 7.183305 8.095210 8.185674 5.503494 5.581387 5.980373 3.793707 2.753195 4.291608 0.000000 4.058986 2.871620 7.350383 5.929073 7.479807 4.676819 8.568236 8.533009 6.738345 4.673927 5.542755 3.410726 2.155759 3.871682 4.859723 1.082821 3.406922 7.474878 4.555926 5.781283 2.152825 5.255795 6.358331 6.111245 9.093086 6.583849 7.512552 4.687702 5.369473 2.471468 4.956346 0.000000 4.695731 2.870804 9.946493 5.293143 6.429981 5.795915 7.268719 6.334429 6.573729 4.683556 5.728987 3.411844 3.870828 2.155618 6.534140 3.406184 1.082936 5.821872 6.195825 7.886530 2.154587 7.286016 8.780618 8.500989 7.164071 6.670437 7.591249 5.548240 4.900282 4.954039 2.469974 4.298996 0.000000 3.415959 6.821963 7.768076 4.064357 2.134133 4.296516 3.239986 2.154094 2.845506 5.286507 3.500267 5.077275 5.757638 4.737758 4.621440 6.106035 5.137355 1.079036 4.353837 5.790155 5.802158 5.332331 6.562699 6.351016 3.161548 2.697470 3.809746 5.943365 5.951839 6.311763 4.566356 6.866849 5.288611 0.000000 4.885085 8.540196 4.881028 4.776991 5.272690 2.638067 5.993380 7.423386 3.835476 5.011590 3.395026 5.501951 5.224795 6.643218 2.141838 6.162433 7.408349 6.283117 3.381951 1.083749 7.177298 3.873105 2.147270 3.381619 7.205934 3.811816 3.557677 4.344409 5.949246 4.546519 7.127881 6.304341 8.354409 6.300131 0.000000 2.844332 6.512548 2.868882 6.894620 6.240191 4.600736 7.550962 7.582107 5.289609 7.043993 5.303954 6.412520 5.774322 6.847623 3.419909 5.605943 6.707624 6.290848 2.151166 3.871237 6.092182 1.081837 3.407503 2.156346 8.201939 4.349302 5.836249 6.967265 8.119722 5.726471 7.555660 5.433386 7.326280 5.533113 4.954922 0.000000 5.623850 9.428887 2.878709 7.024003 6.894169 4.577493 7.768620 8.950568 5.485578 7.227827 5.415540 7.394574 6.817796 8.436674 3.413278 7.388037 8.910325 7.723421 3.863654 2.149703 8.414214 3.405209 1.082546 2.154875 8.909361 5.004196 5.245094 6.601860 8.237126 6.140535 9.049947 7.229815 9.816062 7.526018 2.478103 4.301977 0.000000 7.251200 10.197348 10.931814 4.800617 3.134964 6.536613 2.101073 2.155316 4.477986 6.546227 5.275047 7.157399 8.306065 6.892174 7.312010 9.108167 7.822025 3.144592 7.720044 8.107623 8.869993 8.796085 9.134910 9.434755 1.079425 5.158837 4.645247 7.209426 6.672939 8.726378 6.158522 10.042430 7.899057 4.174713 8.088358 9.275369 9.844953 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1611203 0.1380851 0.0918309 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= 1.19D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.63D-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 -2653.80700905450 -2653.80700905438 0.000000000118 -2653.80700905 2 2.646228661063e+03 -1.172239499120e+04 3.691468655932e+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 4.2541 291.45 0.0267 0.000 105 106 0.62991 105 107 -0.20218 105 108 -0.11642 105 109 -0.13184 105 110 0.10110 -2653.65067392 2 Singlet-A 4.6147 268.67 0.0402 0.000 101 108 0.10485 102 108 0.13143 105 106 0.24170 105 107 0.55753 105 108 0.22595 105 109 0.11368 3 Singlet-A 4.8287 256.77 0.1668 0.000 104 106 -0.25554 104 109 0.11465 105 107 -0.25729 105 108 0.54193 4 Singlet-A 4.8854 253.79 0.0704 0.000 104 106 0.55566 104 107 -0.24934 105 107 -0.15352 105 108 0.16594 105 109 0.14796 105 110 -0.14092 5 Singlet-A 5.0250 246.74 0.1402 0.000 103 106 0.31109 103 107 -0.23287 104 106 -0.24477 104 107 -0.20071 104 109 0.19765 104 110 0.19406 105 108 -0.22530 105 109 0.19286 105 110 -0.20042 6 Singlet-A 5.0793 244.10 0.0447 0.000 104 110 -0.11663 105 107 -0.11338 105 109 0.57814 105 110 0.22283 105 112 0.10771 7 Singlet-A 5.1119 242.54 0.0498 0.000 102 107 0.12601 103 107 0.12393 104 106 0.17896 104 107 0.44609 104 108 -0.31723 104 109 0.12547 104 110 0.19307 105 109 0.13403 8 Singlet-A 5.1756 239.56 0.0120 0.000 103 106 0.39027 104 107 0.31831 104 108 0.40582 104 110 -0.14215 105 110 -0.15455 9 Singlet-A 5.1857 239.09 0.0090 0.000 103 108 0.14667 104 108 0.13862 104 109 0.11008 105 109 -0.10364 105 110 0.21891 105 111 -0.14847 105 112 0.55472 10 Singlet-A 5.2325 236.95 0.0170 0.000 103 106 -0.13072 103 107 -0.21299 103 108 0.27317 104 107 0.11816 104 108 0.22544 104 109 0.14448 104 110 0.15726 105 110 0.32241 105 111 0.10294 105 112 -0.30655 PT49838S Fri Jul 23 04:15:29 2021 GINC-DEPAZ06 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF29 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8070091 RMSD=2.098e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.0405155476 1.3260810308 0.9768537105 0 4.5485639344 2.1180254277 1.7678857187 0 -3.344336566 4.5827829317 -1.8367716799 0 0.3557238455 -2.9867012917 -0.5938207551 0 -2.0167129195 -2.5743729371 1.1915710486 0 -0.3698708876 -0.5610458141 -1.3843709594 0 -2.3721230484 -3.8847135179 1.099293514 0 -1.6651319584 -3.3981257873 3.1878581892 0 -2.0432994155 -1.6943584122 0.0390555298 0 1.8945218829 -2.3296350744 -1.3766387655 0 -0.7113975146 -1.5741520026 -0.6999716492 0 2.564944371 -1.2308250725 -0.593103953 0 2.7441790317 0.0320216465 -1.1620209653 0 3.0194538617 -1.4510717382 0.7112891648 0 -1.1279743076 0.617065852 -1.4406452427 0 3.3615896154 1.0599060325 -0.4531221072 0 3.6304991863 -0.4344824663 1.4397482143 0 -1.5941415718 -2.306995194 2.4423258174 0 -1.0262777697 1.6113446379 -0.4534838349 0 -1.929639763 0.8867310169 -2.5577364897 0 3.7886932278 0.813799411 0.8454285129 0 -1.6982464015 2.8247618679 -0.5649286199 0 -2.6142835187 2.0887708288 -2.686165389 0 -2.4883361401 3.0470326327 -1.6854826056 0 -2.1446468838 -4.3329537776 2.3204849648 0 -2.3611916942 -0.7057877724 0.36863501 0 -2.7950490503 -2.073414917 -0.6556657806 0 1.6523062279 -2.0095598199 -2.3893662661 0 2.5291081828 -3.2172578434 -1.4382615278 0 2.3861141031 0.2245781438 -2.1661947257 0 2.8879447102 -2.4235303396 1.1735034848 0 3.4876181383 2.0384145277 -0.8993713281 0 3.9751152693 -0.6106767501 2.451155622 0 -1.2559753901 -1.3292837226 2.7489905783 0 -2.0072334428 0.133237054 -3.3328092951 0 -1.6048292092 3.5742873181 0.2095756528 0 -3.2326918174 2.2756566952 -3.5548136274 0 -2.3357792388 -5.3590220868 2.595822511 Gaussian 16 23-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_cis/octanol/CO #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_cis CONF29 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 2730.9478323002 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 -0.0493715703 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.723617 0.000000 5.425664 9.020336 0.000000 4.606964 7.015397 8.516599 0.000000 4.377785 8.090340 7.884055 2.997682 0.000000 3.040576 6.426908 5.959118 2.652407 3.660745 0.000000 5.709971 9.185630 9.014664 3.333798 1.360817 4.606991 0.000000 5.463154 8.429369 9.579224 4.307461 2.187999 5.534619 2.258032 0.000000 3.743483 7.808699 6.679366 2.797498 1.450319 2.472024 2.455582 3.600110 0.000000 4.758945 6.059180 8.685556 1.847279 4.685441 2.873229 5.172308 5.886208 4.232517 0.000000 3.416603 6.884017 6.792093 1.773503 2.506437 1.269420 3.366609 4.399058 1.527931 2.796328 0.000000 3.973784 4.552342 8.382383 2.822013 5.097232 3.112531 5.855081 6.073419 4.674441 1.506910 3.296014 0.000000 3.742178 4.023875 7.631169 3.891048 5.915977 3.177810 6.828682 7.080211 5.229046 2.519008 3.838527 1.396629 0.000000 4.140835 4.024056 9.132242 3.340199 5.182225 4.083070 5.928091 5.645331 5.112979 2.529187 3.990747 1.398760 2.405126 0.000000 2.744006 6.691086 4.560273 3.988184 4.231276 1.402082 5.316504 6.150882 2.893098 4.221685 2.350227 4.215528 3.926000 5.109714 0.000000 3.700000 2.731556 7.700298 5.042822 6.696203 4.173548 7.728824 7.641905 6.086135 3.807120 4.856791 2.429339 1.392939 2.788892 4.618170 0.000000 4.097585 2.732364 9.195481 4.623135 6.044148 4.898431 6.931917 6.315281 5.978396 3.812775 4.972858 2.429415 2.787901 1.391935 5.660874 2.426616 0.000000 4.214333 7.600560 8.297162 3.671806 1.347013 4.380729 2.213185 1.323414 2.520471 5.172599 3.345195 5.260225 6.106009 5.001435 4.883125 6.654240 5.639888 0.000000 1.760389 6.022464 4.014515 4.803296 4.605149 2.452896 5.867629 6.225938 3.493508 4.991453 3.210498 4.581954 4.148811 5.206057 1.404785 4.422382 5.427274 4.905259 0.000000 4.031767 7.886331 4.022680 4.907477 5.103345 2.430169 6.027963 7.172295 3.663096 5.134610 3.315320 5.342763 4.952084 6.375373 1.401171 5.697061 6.974284 5.942480 2.401876 0.000000 3.865559 1.768993 8.501738 5.319824 6.730696 4.914861 7.752169 7.278152 6.399471 4.290297 5.323663 2.783420 2.394168 2.395697 5.425722 1.388964 1.391563 6.423733 5.050465 6.654786 0.000000 2.714997 6.705530 2.723570 6.163825 5.686596 3.728238 6.945560 7.266969 4.572341 6.335193 4.510272 5.884163 5.281199 6.493703 2.442542 5.359959 6.560254 5.948895 1.391525 2.789407 6.011621 0.000000 4.541331 8.434798 2.733961 6.241736 6.094164 3.708583 7.076076 8.093891 4.697331 6.447208 4.580714 6.498079 5.938548 7.470755 2.434410 6.461896 7.898562 6.831169 2.781109 1.389291 7.422656 2.424964 0.000000 4.005188 7.893464 1.764697 6.759168 6.332461 4.194853 7.471117 8.122018 5.064867 6.943586 5.048177 6.710365 6.061643 7.504213 2.795580 6.299922 7.702478 6.819384 2.390949 2.395803 7.126987 1.388988 1.391220 0.000000 6.185256 9.312334 9.910217 4.069082 2.093662 5.577013 1.320596 1.362415 3.489610 5.830686 4.334553 6.347634 7.421690 6.128841 6.299398 8.191122 7.023253 2.102953 6.654347 7.147614 7.991832 7.730316 8.156326 8.404171 0.000000 3.143876 7.594508 5.813723 3.675666 2.070628 2.656942 3.261832 3.959950 1.089472 4.877905 2.148906 5.046526 5.380714 5.442812 2.558175 6.045096 6.092721 2.729913 2.797674 3.359465 6.352760 3.711579 4.147942 4.280096 4.124675 0.000000 4.670026 8.796046 6.782455 3.281050 2.066168 2.949536 2.557255 4.219508 1.091535 4.751581 2.143089 5.426177 5.947462 6.005358 3.260984 6.911073 6.954461 3.330809 4.092295 3.623433 7.344042 5.020293 4.634587 5.231977 3.792890 1.762903 0.000000 5.032254 6.535137 8.290403 2.420726 5.157890 2.682799 5.646502 6.636184 4.433293 1.089373 2.937810 2.160068 2.620423 3.434395 3.940710 4.011522 4.588707 5.828648 4.902387 4.609467 4.795769 6.158364 5.923529 6.573393 6.480564 5.041285 4.773758 0.000000 5.751319 6.543915 9.772246 2.343040 5.290918 3.932232 5.559384 6.247027 5.040694 1.092873 3.707526 2.159049 3.268085 2.824964 5.298707 4.467399 4.152089 5.734869 6.076673 6.162498 4.801168 7.425580 7.494377 8.029770 6.100569 5.786829 5.501589 1.769722 0.000000 4.120752 4.872199 7.206978 4.111832 6.204321 2.970506 7.084526 7.629054 5.307085 2.718284 3.870377 2.150533 1.083353 3.389518 3.609610 2.141014 3.871134 6.594677 4.062132 4.383775 3.374061 5.099707 5.361862 5.653105 7.837677 5.461488 5.865741 2.362129 3.520876 0.000000 4.761737 4.872030 9.848427 3.138907 4.907010 4.541468 5.459751 5.073260 5.112322 2.738418 4.145675 2.155870 3.391914 1.084718 5.675086 3.873574 2.139763 4.659677 5.852217 6.934631 3.376283 7.183305 8.095210 8.185674 5.503494 5.581387 5.980373 3.793707 2.753195 4.291608 0.000000 4.058986 2.871620 7.350383 5.929073 7.479807 4.676819 8.568236 8.533009 6.738345 4.673927 5.542755 3.410726 2.155759 3.871682 4.859723 1.082821 3.406922 7.474878 4.555926 5.781283 2.152825 5.255795 6.358331 6.111245 9.093086 6.583849 7.512552 4.687702 5.369473 2.471468 4.956346 0.000000 4.695731 2.870804 9.946493 5.293143 6.429981 5.795915 7.268719 6.334429 6.573729 4.683556 5.728987 3.411844 3.870828 2.155618 6.534140 3.406184 1.082936 5.821872 6.195825 7.886530 2.154587 7.286016 8.780618 8.500989 7.164071 6.670437 7.591249 5.548240 4.900282 4.954039 2.469974 4.298996 0.000000 3.415959 6.821963 7.768076 4.064357 2.134133 4.296516 3.239986 2.154094 2.845506 5.286507 3.500267 5.077275 5.757638 4.737758 4.621440 6.106035 5.137355 1.079036 4.353837 5.790155 5.802158 5.332331 6.562699 6.351016 3.161548 2.697470 3.809746 5.943365 5.951839 6.311763 4.566356 6.866849 5.288611 0.000000 4.885085 8.540196 4.881028 4.776991 5.272690 2.638067 5.993380 7.423386 3.835476 5.011590 3.395026 5.501951 5.224795 6.643218 2.141838 6.162433 7.408349 6.283117 3.381951 1.083749 7.177298 3.873105 2.147270 3.381619 7.205934 3.811816 3.557677 4.344409 5.949246 4.546519 7.127881 6.304341 8.354409 6.300131 0.000000 2.844332 6.512548 2.868882 6.894620 6.240191 4.600736 7.550962 7.582107 5.289609 7.043993 5.303954 6.412520 5.774322 6.847623 3.419909 5.605943 6.707624 6.290848 2.151166 3.871237 6.092182 1.081837 3.407503 2.156346 8.201939 4.349302 5.836249 6.967265 8.119722 5.726471 7.555660 5.433386 7.326280 5.533113 4.954922 0.000000 5.623850 9.428887 2.878709 7.024003 6.894169 4.577493 7.768620 8.950568 5.485578 7.227827 5.415540 7.394574 6.817796 8.436674 3.413278 7.388037 8.910325 7.723421 3.863654 2.149703 8.414214 3.405209 1.082546 2.154875 8.909361 5.004196 5.245094 6.601860 8.237126 6.140535 9.049947 7.229815 9.816062 7.526018 2.478103 4.301977 0.000000 7.251200 10.197348 10.931814 4.800617 3.134964 6.536613 2.101073 2.155316 4.477986 6.546227 5.275047 7.157399 8.306065 6.892174 7.312010 9.108167 7.822025 3.144592 7.720044 8.107623 8.869993 8.796085 9.134910 9.434755 1.079425 5.158837 4.645247 7.209426 6.672939 8.726378 6.158522 10.042430 7.899057 4.174713 8.088358 9.275369 9.844953 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1611203 0.1380851 0.0918309 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= 1.08D-06 NBF= 1124 NBsUse= 1120 1.00D-06 EigRej= 9.03D-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= 1235 1225 1226 1229 1235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81091300759 -2653.88948853250 -0.078575524908 -2653.88932265736 0.000165875139 -2653.89004522168 -0.000722564313 -2653.89010661359 -0.000061391915 -2653.89011170063 -0.000005087036 -2653.89011303938 -0.000001338751 -2653.89011308379 -0.000000044413 -2653.89011309787 -0.000000014083 -2653.89011309857 -0.000000000695 -2653.89011309873 -0.000000000157 -2653.89011309866 0.000000000061 -2653.89011309882 -0.000000000160 -2653.89011310 13 2.645852924241e+03 -1.172257835512e+04 3.691944652630e+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. PT52302.300S Fri Jul 23 05:10:04 2021 GINC-DEPAZ06 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF29 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8901131 RMSD=3.513e-09 Dipole=-0.3437552,-0.3245069,-1.7221686 Quadrupole=1.1098569,-6.0074404,4.8975835,-7.1335595,0.2746253,6.2646441 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.0405155476 1.3260810308 0.9768537105 0 4.5485639344 2.1180254277 1.7678857187 0 -3.344336566 4.5827829317 -1.8367716799 0 0.3557238455 -2.9867012917 -0.5938207551 0 -2.0167129195 -2.5743729371 1.1915710486 0 -0.3698708876 -0.5610458141 -1.3843709594 0 -2.3721230484 -3.8847135179 1.099293514 0 -1.6651319584 -3.3981257873 3.1878581892 0 -2.0432994155 -1.6943584122 0.0390555298 0 1.8945218829 -2.3296350744 -1.3766387655 0 -0.7113975146 -1.5741520026 -0.6999716492 0 2.564944371 -1.2308250725 -0.593103953 0 2.7441790317 0.0320216465 -1.1620209653 0 3.0194538617 -1.4510717382 0.7112891648 0 -1.1279743076 0.617065852 -1.4406452427 0 3.3615896154 1.0599060325 -0.4531221072 0 3.6304991863 -0.4344824663 1.4397482143 0 -1.5941415718 -2.306995194 2.4423258174 0 -1.0262777697 1.6113446379 -0.4534838349 0 -1.929639763 0.8867310169 -2.5577364897 0 3.7886932278 0.813799411 0.8454285129 0 -1.6982464015 2.8247618679 -0.5649286199 0 -2.6142835187 2.0887708288 -2.686165389 0 -2.4883361401 3.0470326327 -1.6854826056 0 -2.1446468838 -4.3329537776 2.3204849648 0 -2.3611916942 -0.7057877724 0.36863501 0 -2.7950490503 -2.073414917 -0.6556657806 0 1.6523062279 -2.0095598199 -2.3893662661 0 2.5291081828 -3.2172578434 -1.4382615278 0 2.3861141031 0.2245781438 -2.1661947257 0 2.8879447102 -2.4235303396 1.1735034848 0 3.4876181383 2.0384145277 -0.8993713281 0 3.9751152693 -0.6106767501 2.451155622 0 -1.2559753901 -1.3292837226 2.7489905783 0 -2.0072334428 0.133237054 -3.3328092951 0 -1.6048292092 3.5742873181 0.2095756528 0 -3.2326918174 2.2756566952 -3.5548136274 0 -2.3357792388 -5.3590220868 2.595822511