Gaussian 16 GINC-CIBELES03 PAULAPLA Optimization imibenconazole_trans CONF40 water EM64L-G16RevC.01 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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-2568381/Gau-27092.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568381/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_trans CONF40 water 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 1.726 1.7347 1.7291 1.817 1.749 1.337 1.4381 1.3348 1.2641 1.3893 1.3061 1.3081 1.3468 1.5122 1.0903 1.09 1.5 1.0886 1.0918 1.3895 1.3912 1.3864 1.0819 1.3853 1.083 1.3975 1.3939 1.3838 1.0814 1.3858 1.0813 1.0788 1.3859 1.3832 1.0817 1.3841 1.0812 1.3859 1.081 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 100.7769 122.3177 109.8018 127.6627 122.3749 102.1045 101.9885 112.8162 107.9089 109.1077 109.318 110.0115 107.52 113.2552 109.4781 103.5315 111.6702 111.1753 107.2767 120.4803 114.478 125.0185 120.4335 120.9187 118.647 121.1259 119.9258 118.9472 121.0671 120.137 118.7934 121.6147 120.3432 117.8622 119.0073 120.1554 120.8324 119.0344 120.2145 120.7512 110.4663 122.8988 126.6328 119.5805 118.8916 121.5257 121.4185 118.9954 119.586 119.4546 119.4304 121.1147 118.9698 120.1492 120.8807 119.2503 119.898 120.8513 119.2525 119.7785 120.9682 115.6343 121.3052 123.0596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 62.5665 -62.7653 -176.9153 12.79 -165.5457 -175.6455 -0.6277 99.1755 -21.6964 -138.2329 -74.8998 164.2283 47.6918 0.7184 -179.7825 175.3987 -5.1023 -173.1326 5.0178 76.4219 -108.5586 0.3612 -179.3071 -0.454 -179.9298 0.0479 179.7098 -27.273 154.4784 92.7922 -85.4564 -149.3574 32.394 -124.2706 56.0593 -0.1255 -179.7957 119.6522 -60.018 -179.7013 0.6795 -0.0237 -179.643 -179.9878 -0.5694 0.3363 179.7547 -0.4857 -179.6943 179.1372 -0.0714 -0.1309 179.8263 -179.5569 0.4002 -3.8856 175.5612 -179.024 0.4228 -176.0681 3.8091 -0.8652 179.012 -179.086 0.6994 0.1171 179.9024 179.3895 -0.3959 -0.5674 179.6472 179.5982 -0.5811 0.1476 179.9684 0.727 -179.5283 -179.1495 0.5953 -179.9705 -0.3016 0.2101 179.879 179.54 -0.1272 -0.2023 -179.8695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2755.4828682012 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= 1.12D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.09D-07 NBFU= 658 Berny optimization. local minimum Step number 97 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00357 0.00681 0.00888 0.00956 0.01107 0.01740 0.01817 0.01964 0.02137 0.02213 0.02224 0.02240 0.02265 0.02270 0.02278 0.02289 0.02294 0.02315 0.02320 0.02359 0.02386 0.02467 0.02651 0.02676 0.02790 0.03363 0.04263 0.05598 0.05660 0.05988 0.06503 0.07032 0.07271 0.09038 0.10766 0.11529 0.13495 0.14205 0.15527 0.15716 0.15795 0.15891 0.15918 0.15981 0.16059 0.16137 0.16226 0.18844 0.21034 0.21684 0.21841 0.22252 0.22434 0.22933 0.23131 0.23515 0.23748 0.24061 0.24268 0.24997 0.25239 0.25645 0.26050 0.26731 0.28061 0.28737 0.29722 0.31648 0.32378 0.32832 0.33783 0.34302 0.35048 0.35154 0.35285 0.35717 0.35759 0.35807 0.35883 0.35930 0.35959 0.36094 0.36248 0.36434 0.37110 0.40507 0.42631 0.43116 0.43556 0.43688 0.44828 0.46861 0.47373 0.47820 0.48008 0.48310 0.48588 0.49294 0.49695 0.52319 0.53577 0.54584 0.55417 0.61236 0.64416 0.69102 0.87966 -1.79001532e-07 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 3.32181 3.34376 3.33588 3.48097 3.35279 2.57255 2.74195 2.54128 2.40253 2.65618 2.49549 2.50502 2.57577 2.88364 2.05873 2.06283 2.85135 2.05742 2.06574 2.63928 2.64163 2.63203 2.04850 2.63107 2.04849 2.65162 2.64616 2.62497 2.04583 2.62843 2.04579 2.03836 2.62897 2.62690 2.04724 2.62536 2.04389 2.62820 2.04516 2.03843 1.77949 2.11695 1.91430 2.24725 2.12954 1.78863 1.79236 1.98203 1.89803 1.88161 1.91061 1.90008 1.88929 2.00656 1.89445 1.78868 1.93993 1.93851 1.88702 2.10950 1.99998 2.17323 2.08764 2.12300 2.07243 2.11472 2.08918 2.07919 2.11163 2.09550 2.07595 2.10971 2.11251 2.05799 2.07162 2.10510 2.10622 2.07386 2.10478 2.10453 1.92400 2.14215 2.21702 2.08687 2.07217 2.12406 2.11855 2.07116 2.09347 2.08138 2.07983 2.12195 2.06867 2.10037 2.11413 2.07565 2.10044 2.10709 2.07525 2.08650 2.12144 2.00539 2.12469 2.15309 1.12568 -1.05893 -3.05243 0.14511 -3.02832 -3.05842 -0.01207 1.24852 -0.88327 -2.92796 -1.77798 2.37341 0.32872 0.01400 -3.13278 3.05118 -0.09559 -3.10261 0.07412 1.70067 -1.52550 0.00659 -3.12921 -0.00918 3.13787 0.00139 3.13709 0.64552 -2.52924 2.77032 -0.40444 -1.45075 1.65768 -2.28747 0.87083 -0.12676 3.03153 1.97500 -1.14989 -3.13007 0.02677 -0.00470 -3.13104 3.13831 -0.01940 0.01328 3.13875 -0.01022 -3.12809 3.11621 -0.00167 -0.00666 3.13049 -3.13231 0.00484 -0.09381 3.06270 3.12979 0.00311 -3.06206 0.08013 -0.00261 3.13958 -3.11759 0.01718 0.00026 3.13504 3.12591 -0.00888 -0.01124 3.13716 -3.12964 0.00813 -0.00284 3.13493 0.00189 -3.13755 -3.14032 0.00343 -3.13932 0.00205 0.00612 -3.13569 3.13978 -0.00159 -0.00398 3.13784 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00003 0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00007 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00003 -0.00003 -0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -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 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00003 -0.00000 -0.00003 -0.00001 0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00002 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-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 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00007 0.00000 0.00017 0.00013 0.00017 0.00025 0.00021 0.00025 0.00001 -0.00004 -0.00006 -0.00011 0.00016 0.00016 -0.00035 -0.00034 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00022 -0.00022 -0.00020 -0.00019 -0.00022 -0.00022 0.00010 0.00013 0.00008 0.00011 0.00007 0.00010 0.00004 0.00004 0.00001 0.00001 -0.00006 -0.00005 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 -0.00003 -0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 3.32181 3.34376 3.33588 3.48098 3.35278 2.57255 2.74194 2.54129 2.40253 2.65619 2.49549 2.50502 2.57578 2.88363 2.05873 2.06283 2.85135 2.05742 2.06574 2.63929 2.64163 2.63202 2.04850 2.63107 2.04849 2.65163 2.64614 2.62497 2.04583 2.62843 2.04579 2.03836 2.62896 2.62690 2.04723 2.62537 2.04389 2.62819 2.04516 2.03843 1.77951 2.11698 1.91429 2.24722 2.12952 1.78864 1.79236 1.98206 1.89802 1.88160 1.91062 1.90007 1.88926 2.00659 1.89443 1.78869 1.93992 1.93850 1.88703 2.10949 2.00000 2.17321 2.08764 2.12299 2.07243 2.11472 2.08918 2.07918 2.11163 2.09550 2.07594 2.10969 2.11252 2.05800 2.07163 2.10510 2.10621 2.07386 2.10478 2.10454 1.92400 2.14215 2.21702 2.08686 2.07218 2.12405 2.11855 2.07117 2.09347 2.08138 2.07984 2.12195 2.06868 2.10038 2.11412 2.07565 2.10044 2.10709 2.07525 2.08650 2.12144 2.00539 2.12469 2.15309 1.12564 -1.05896 -3.05245 0.14508 -3.02834 -3.05835 -0.01207 1.24869 -0.88313 -2.92779 -1.77774 2.37362 0.32897 0.01400 -3.13282 3.05112 -0.09570 -3.10245 0.07427 1.70032 -1.52584 0.00658 -3.12920 -0.00919 3.13790 0.00141 3.13709 0.64530 -2.52945 2.77012 -0.40463 -1.45097 1.65746 -2.28737 0.87096 -0.12668 3.03165 1.97508 -1.14979 -3.13003 0.02681 -0.00469 -3.13103 3.13825 -0.01945 0.01325 3.13873 -0.01021 -3.12811 3.11621 -0.00168 -0.00663 3.13050 -3.13229 0.00485 -0.09378 3.06273 3.12981 0.00313 -3.06210 0.08013 -0.00264 3.13958 -3.11761 0.01717 0.00027 3.13505 3.12591 -0.00888 -0.01123 3.13717 -3.12964 0.00812 -0.00284 3.13491 0.00190 -3.13753 -3.14033 0.00342 -3.13933 0.00204 0.00612 -3.13569 3.13979 -0.00158 -0.00397 3.13784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.000977 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.791365e-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 1.7578 1.7694 1.7653 1.842 1.7742 1.3613 1.451 1.3448 1.2714 1.4056 1.3206 1.3256 1.363 1.526 1.0894 1.0916 1.5089 1.0887 1.0931 1.3966 1.3979 1.3928 1.084 1.3923 1.084 1.4032 1.4003 1.3891 1.0826 1.3909 1.0826 1.0787 1.3912 1.3901 1.0834 1.3893 1.0816 1.3908 1.0823 1.0787 -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 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 38 101.9572 121.2925 109.6811 128.7579 122.0136 102.4811 102.6949 113.5621 108.7488 107.8084 109.4696 108.8668 108.2481 114.9675 108.5438 102.4836 111.15 111.0682 108.1186 120.8652 114.5905 124.5168 119.6128 121.6387 118.7417 121.1646 119.701 119.1287 120.9872 120.0635 118.9429 120.8773 121.0379 117.9142 118.6952 120.6133 120.6773 118.8235 120.5951 120.5809 110.2369 122.7363 127.026 119.5686 118.7265 121.6995 121.384 118.6688 119.9472 119.2543 119.1657 121.5788 118.5263 120.3426 121.1307 118.9262 120.3463 120.7273 118.9029 119.5477 121.5494 114.9002 121.7357 123.3632 -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 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 64.4967 -60.6724 -174.8912 8.3142 -173.5098 -175.2346 -0.6918 71.535 -50.6074 -167.7597 -101.871 135.9866 18.8343 0.8019 -179.4949 174.8199 -5.4769 -177.7665 4.2465 97.4412 -87.4047 0.3778 -179.2907 -0.5262 179.7866 0.0799 179.7423 36.9856 -144.9146 158.7275 -23.1727 -83.1219 94.9779 -131.0622 49.8948 -7.2628 173.6941 113.1593 -65.8838 -179.34 1.5338 -0.2692 -179.3954 179.8119 -1.1118 0.7608 179.8371 -0.5856 -179.2266 178.5454 -0.0955 -0.3815 179.3636 -179.4679 0.2771 -5.3748 175.4795 179.3237 0.1779 -175.4433 4.5913 -0.1496 179.8849 -178.6249 0.9846 0.0151 179.6247 179.1012 -0.5087 -0.6439 179.7462 -179.3153 0.4657 -0.1625 179.6184 0.1081 -179.7684 -179.9269 0.1966 -179.87 0.1173 0.3509 -179.6618 179.8962 -0.091 -0.2278 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0506465661 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4.479095 0.000000 5.366024 8.498133 0.000000 4.438328 6.931733 8.415328 0.000000 4.814950 8.575198 7.886092 2.889592 0.000000 2.996157 6.263923 5.903164 2.626791 3.622039 0.000000 5.264326 8.694076 8.881784 3.298825 1.337005 4.587133 0.000000 6.968885 10.506759 9.732513 4.085689 2.171145 5.423963 2.245395 0.000000 3.502729 7.498101 6.600196 2.745504 1.438069 2.465510 2.431345 3.565497 0.000000 4.603254 6.010409 8.582610 1.816987 4.629777 2.834268 5.068119 5.847781 4.148641 0.000000 3.280329 6.710448 6.712449 1.749029 2.457946 1.264101 3.350446 4.283900 1.512236 2.747546 0.000000 3.764066 4.510467 8.162540 2.775509 5.261512 3.014030 5.601020 6.815433 4.494747 1.499959 3.186939 0.000000 3.691644 3.984625 7.485684 3.873993 6.132732 3.145171 6.646693 7.823643 5.132538 2.508388 3.798218 1.389496 0.000000 3.755926 3.984988 8.752907 3.253306 5.452732 3.910255 5.478784 7.025203 4.790468 2.515875 3.792735 1.391174 2.391548 0.000000 2.704413 6.412075 4.516171 3.942442 4.232491 1.389311 5.272842 6.153712 2.878473 4.162792 2.325706 4.067354 3.848606 4.853761 0.000000 3.629142 2.699061 7.447639 5.011793 7.034608 4.105047 7.454881 8.869196 5.930929 3.790067 4.781679 2.417537 1.386422 2.773321 4.479150 0.000000 3.688772 2.700378 8.725282 4.541782 6.440109 4.717371 6.421092 8.163081 5.629387 3.793842 4.772561 2.417293 2.772374 1.385267 5.369425 2.411886 0.000000 5.975565 9.710749 8.482636 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3.411065 2.155851 3.872399 5.227131 1.082608 3.406673 8.785010 4.872801 6.287085 2.153153 5.673452 6.935115 6.649442 8.411838 7.027653 7.834788 4.666437 5.289233 2.471836 4.956336 0.000000 4.273223 2.870268 9.684516 5.234410 6.140355 5.569977 5.285352 6.766756 6.376578 4.692017 5.547556 3.410197 3.869098 2.155181 6.285055 3.405716 1.082583 6.938309 5.884109 7.678650 2.153775 6.980239 8.559972 8.238132 5.743806 6.543351 7.380737 5.543822 4.976884 4.952991 2.467958 4.298526 0.000000 6.712066 9.929957 9.252602 3.674820 2.130914 4.999638 3.238508 2.154707 2.846940 5.513878 3.774228 6.355491 7.462740 6.392970 5.676071 8.444287 7.500581 1.078653 6.497817 6.041656 8.437775 7.495087 7.097126 7.745046 3.158177 3.688635 2.544173 5.920264 5.829105 7.721861 5.769422 9.340776 7.790724 0.000000 4.879185 8.679265 4.880300 4.667751 4.938772 2.658282 5.806706 7.042858 3.489705 5.112452 3.231938 5.623333 5.612899 6.559697 2.142428 6.524288 7.354751 5.836461 3.382100 1.083351 7.319092 3.873598 2.146991 3.380387 6.953878 3.347314 3.257526 4.548502 6.055476 5.176879 6.890336 6.820075 8.187855 5.745790 0.000000 2.848115 6.455282 2.869350 6.962235 6.342282 4.591457 6.141379 8.298493 5.476346 7.065828 5.379588 6.410027 5.974226 6.659057 3.417642 5.797752 6.497482 7.671047 2.150688 3.871826 6.059883 1.081579 3.408551 2.157221 7.411781 4.580338 6.140606 6.994322 8.139572 6.094583 7.256814 5.790068 6.991424 8.241021 4.955153 0.000000 5.621544 9.605798 2.878681 6.945011 6.592379 4.590049 7.253084 8.724208 5.227965 7.326150 5.304150 7.521506 7.237793 8.344753 3.412096 7.812043 8.848170 7.597578 3.863866 2.150302 8.584411 3.406254 1.082254 2.154926 8.471657 4.609738 5.085228 6.781455 8.341386 6.805165 8.787681 7.859578 9.617626 7.596729 2.477695 4.303004 0.000000 5.836077 8.026446 9.829750 4.998075 3.131882 6.072195 2.099043 2.153743 4.471988 6.318061 5.089272 6.240488 7.358744 5.409062 6.622057 7.732611 5.881569 3.140970 6.620240 7.614728 7.052234 7.582462 8.471381 8.441894 1.078689 4.741976 5.193248 7.181859 6.645148 8.117673 4.641020 8.703918 5.585190 4.171021 7.893013 7.835254 9.316517 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1635219 0.1381225 0.0924468 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= 666 663 663 663 666 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 2689.8082746886 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 -0.0474625129 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2752.8699119422 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 -0.0518961379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2707.8056672697 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 -0.0481188926 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2678.5130952191 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 -0.0465932459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2688.2354224091 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 -0.0473412263 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.9011456353 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 -0.0484370815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.0904024884 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 -0.0484330872 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2707.5378655556 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 -0.0488906700 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2710.9668693159 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 -0.0490331583 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2720.6483170590 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 -0.0496768812 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2716.6213002574 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 -0.0493914866 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2725.2182622127 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 -0.0499086909 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2718.9143331998 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 -0.0495039006 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2719.0917654340 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 -0.0495199176 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2718.6063077421 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 -0.0494941198 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2719.5853964093 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 -0.0495536002 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2721.5115315719 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 -0.0496985742 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2721.7166535573 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 -0.0496989323 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2717.4835684750 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 -0.0494757103 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2721.2073811496 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 -0.0496650210 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2721.0454180427 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 -0.0496435518 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2695.3253963812 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 -0.0481241263 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2714.9648674684 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 -0.0492694824 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2718.9745614668 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 -0.0495312160 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2719.4532225435 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 -0.0495487827 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2714.7114868165 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 -0.0488936468 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2724.7533645402 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 -0.0501373891 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2718.6678152442 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 -0.0495014552 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2719.9855665161 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 -0.0495136829 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.1246200401 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 -0.0502729859 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2721.4334372173 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 -0.0497079718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2720.2094993041 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 -0.0495436894 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2720.3170495679 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 -0.0495581082 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2720.3714575101 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 -0.0495654041 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2720.3994489211 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 -0.0495691580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2720.4139558611 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 -0.0495711037 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2720.4214865231 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 -0.0495721137 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2720.4254111527 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 -0.0495726401 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2720.4274236224 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 -0.0495729100 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2720.4284979431 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 -0.0495730541 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2720.4290403583 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 -0.0495731269 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2728.8971801835 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 -0.0499701570 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2722.8722470847 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 -0.0496792993 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2725.2518690975 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 -0.0499638222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.0476178858 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 -0.0500528651 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2725.3545271729 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 -0.0498851837 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2713.4704717153 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 -0.0489515529 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2725.8958805827 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 -0.0497489663 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2725.3969736705 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 -0.0498642066 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.4894108123 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 -0.0500968477 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2721.9643863026 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 -0.0494535942 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2726.9944495664 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 -0.0497933199 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2716.4226620471 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 -0.0492035910 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2722.1729626416 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 -0.0494086443 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2723.0178455181 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 -0.0495004562 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2723.4915535979 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 -0.0494746189 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.4791936410 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 -0.0497692195 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2727.9306845825 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 -0.0496350289 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2728.4923966149 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 -0.0494054928 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2787.8130275863 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 -0.0532636892 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.1704691098 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 -0.0493529379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.3240262005 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 -0.0493915420 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2728.1773845842 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 -0.0493549640 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.0587371271 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 -0.0492283432 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.3021391506 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 -0.0493796589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.0161421569 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 -0.0490365505 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.0832209106 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 -0.0491741683 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.1875614475 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 -0.0492916465 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2725.0875402570 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 -0.0486108314 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2723.8522623249 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 -0.0487532970 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2727.8097282224 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 -0.0491150467 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2728.1102965269 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 -0.0491150140 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2727.7095860384 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 -0.0490693369 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.0071713038 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 -0.0491171039 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.1614214698 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 -0.0491379364 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2713.6033087797 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 -0.0476855167 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2727.3001662044 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 -0.0488742466 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2728.7497116294 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 -0.0490861481 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.9456367847 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 -0.0491149065 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2731.1260362780 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 -0.0490949851 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2714.9334956011 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 -0.0479655121 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2721.9087353004 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 -0.0483891933 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2728.1884386519 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 -0.0488685267 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2740.6371631236 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 -0.0496392348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.0778708193 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 -0.0492967470 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.1685633829 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 -0.0489287361 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.3220250816 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 -0.0493343129 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.9941758267 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 -0.0492605743 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.6677804674 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 -0.0491960764 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.2993070489 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 -0.0490898529 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.4951232510 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 -0.0490883029 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.8675743896 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 -0.0491482526 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.0554880598 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 -0.0491178426 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.5165371560 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 -0.0490767289 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.9729163601 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 -0.0491059681 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.0248473434 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 -0.0491141893 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.26D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.37D-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= 667 667 667 667 667 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19019593102 -2653.39676681931 -0.206570888287 -2653.72192020976 -0.325153390456 -2653.76649596559 -0.044575755833 -2653.79083398144 -0.024338015850 -2653.79135057647 -0.000516595022 -2653.79145291842 -0.000102341957 -2653.79146080869 -0.000007890262 -2653.79146133530 -0.000000526610 -2653.79146150396 -0.000000168660 -2653.79146151097 -0.000000007012 -2653.79146151235 -0.000000001385 -2653.79146151269 -0.000000000335 -2653.79146151221 0.000000000480 -2653.79146151224 -0.000000000028 -2653.79146151265 -0.000000000413 -2653.79146151 16 2.647056500376e+03 -1.177227534563e+04 3.715989299691e+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. 1.68561168e-01 7.06340016e-01 1.42096946e+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 -0.010342531 0.001567986 0.012090335 -0.007552379 -0.011463447 0.005822376 0.006689440 -0.014410107 -0.000566604 -0.000352054 0.012102945 0.002245835 0.002595212 -0.009157798 -0.006150992 -0.003957621 -0.001382712 -0.008305006 -0.009198156 -0.003283346 0.015391714 0.007295851 0.013635030 -0.001943726 0.001601784 -0.009457475 0.000702848 -0.004480491 0.001490084 -0.005853435 0.003182893 0.002234015 0.003290666 -0.000954710 0.001754696 -0.001648458 0.000925921 -0.000699296 -0.004779086 -0.000237463 0.003742580 0.003216360 0.001986551 -0.000945620 -0.000724332 -0.000477768 -0.003640150 -0.003924256 -0.001588664 0.001298082 0.004864498 0.007117856 -0.005295610 -0.013958905 0.004965053 -0.002922890 -0.004636240 0.001574478 0.001733789 -0.004369976 0.003695471 0.005299841 -0.002747131 -0.001060221 -0.003991460 0.003452799 0.003279390 0.000423125 -0.004266327 -0.003761305 0.007774672 0.000661141 -0.000903410 0.014199472 0.012310326 -0.000581695 0.000089997 0.000506527 0.000134495 0.000038867 -0.001500002 0.000809943 -0.000802107 -0.000061303 -0.000387361 0.001036980 0.000852274 0.000775406 0.000303945 -0.000901182 0.000204397 0.000896324 0.000210320 -0.000322849 -0.001181003 0.000031849 -0.000583056 -0.000563967 0.000986728 -0.000611127 -0.000926644 -0.000213390 -0.000010391 0.001310022 -0.000316540 -0.000210191 -0.000408939 0.000381640 0.000767455 -0.000869758 -0.000491092 -0.000028155 0.000469879 0.000339746 0.015391714 0.005018585 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.79713415902 -2653.79718979164 -0.000055632622 -2653.79718961744 0.000000174205 -2653.79719043081 -0.000000813370 -2653.79719044670 -0.000000015895 -2653.79719045562 -0.000000008922 -2653.79719045640 -0.000000000774 -2653.79719045629 0.000000000104 -2653.79719045639 -0.000000000099 -2653.79719045603 0.000000000360 -2653.79719046 10 2.646226408110e+03 -1.173167411344e+04 3.696668129414e+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) PT587440.900S Sun Jul 25 02:00:56 2021 -8.21647641e-01 1.53079437e+00 2.49019158e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7971905 4.812E-9 1.295E-5 3.2260236,-10.6541804,7.4281568,-2.2377381,-4.7322379,-8.2417379 C01 [X(C17H13Cl3N4S1)] 1.258734 0.9470679 -2.595793 -0.000000783 0.000010025 0.000008113 -0.000009549 0.000001056 0.000006863 -0.000012856 0.000010999 0.000004216 -0.000001006 0.000007321 -0.000031705 -0.000011526 -0.000004679 0.000001055 0.000023060 0.000015723 -0.000001372 -0.000005205 -0.000000797 0.000002661 -0.000005154 0.000005000 -0.000030410 -0.000002161 -0.000023112 -0.000026711 -0.000000653 0.000016799 -0.000015397 -0.000024317 -0.000030904 0.000026879 0.000014178 0.000031481 0.000029637 -0.000022909 -0.000012005 -0.000016893 0.000013814 0.000000418 -0.000014426 -0.000001763 0.000044892 0.000019302 0.000001587 -0.000002979 -0.000001332 -0.000016198 0.000006105 0.000004924 0.000017718 -0.000000194 0.000001478 -0.000015242 -0.000004955 0.000006853 -0.000012572 -0.000016924 -0.000016459 -0.000005060 0.000006903 0.000012110 -0.000001286 -0.000010743 0.000002454 0.000000975 -0.000008402 -0.000000509 0.000007415 -0.000003790 0.000001501 0.000025024 -0.000007812 0.000000927 0.000034334 -0.000000678 0.000004400 0.000003701 -0.000005370 0.000004050 -0.000002837 0.000003229 -0.000005543 -0.000003840 -0.000000191 -0.000011877 0.000002324 -0.000008194 0.000020482 0.000007323 -0.000000424 0.000000427 -0.000002017 -0.000001520 -0.000000819 0.000003189 0.000008900 0.000000209 0.000007321 -0.000002244 -0.000003352 -0.000003598 -0.000005561 0.000001373 -0.000003903 -0.000009836 0.000010049 0.000005028 -0.000015048 0.000006392 -0.000002556 0.000007509 0.000000453 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-CIBELES03 PAULAPLA Optimization imibenconazole_trans CONF40 water EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_trans CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CONF40/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 1.7578 1.7694 1.7653 1.842 1.7742 1.3613 1.451 1.3448 1.2714 1.4056 1.3206 1.3256 1.363 1.526 1.0894 1.0916 1.5089 1.0887 1.0931 1.3966 1.3979 1.3928 1.084 1.3923 1.084 1.4032 1.4003 1.3891 1.0826 1.3909 1.0826 1.0787 1.3912 1.3901 1.0834 1.3893 1.0816 1.3908 1.0823 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 101.9572 121.2925 109.6811 128.7579 122.0136 102.4811 102.6949 113.5621 108.7488 107.8084 109.4696 108.8668 108.2481 114.9675 108.5438 102.4836 111.15 111.0682 108.1186 120.8652 114.5905 124.5168 119.6128 121.6387 118.7417 121.1646 119.701 119.1287 120.9872 120.0635 118.9429 120.8773 121.0379 117.9142 118.6952 120.6133 120.6773 118.8235 120.5951 120.5809 110.2369 122.7363 127.026 119.5686 118.7265 121.6995 121.384 118.6688 119.9472 119.2543 119.1657 121.5788 118.5263 120.3426 121.1307 118.9262 120.3463 120.7273 118.9029 119.5477 121.5494 114.9002 121.7357 123.3632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 64.4967 -60.6724 -174.8912 8.3142 -173.5098 -175.2346 -0.6918 71.535 -50.6074 -167.7597 -101.871 135.9866 18.8343 0.8019 -179.4949 174.8199 -5.4769 -177.7665 4.2465 97.4412 -87.4047 0.3778 -179.2907 -0.5262 179.7866 0.0799 179.7423 36.9856 -144.9146 158.7275 -23.1727 -83.1219 94.9779 -131.0622 49.8948 -7.2628 173.6941 113.1593 -65.8838 -179.34 1.5338 -0.2692 -179.3954 179.8119 -1.1118 0.7608 179.8371 -0.5856 -179.2266 178.5454 -0.0955 -0.3815 179.3636 -179.4679 0.2771 -5.3748 175.4795 179.3237 0.1779 -175.4433 4.5913 -0.1496 179.8849 -178.6249 0.9846 0.0151 179.6247 179.1012 -0.5087 -0.6439 179.7462 -179.3153 0.4657 -0.1625 179.6184 0.1081 -179.7684 -179.9269 0.1966 -179.87 0.1173 0.3509 -179.6618 179.8962 -0.091 -0.2278 179.785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00305 0.00566 0.00795 0.00954 0.01154 0.01642 0.01687 0.01707 0.01720 0.01794 0.01824 0.02070 0.02192 0.02204 0.02415 0.02452 0.02523 0.02577 0.02650 0.02699 0.02726 0.02877 0.02907 0.02915 0.02945 0.03729 0.04103 0.04847 0.05099 0.05444 0.05765 0.06450 0.07258 0.08551 0.09050 0.09407 0.11186 0.11212 0.11226 0.11505 0.11653 0.11884 0.12029 0.12177 0.12581 0.12917 0.13169 0.14684 0.15036 0.15332 0.15656 0.16834 0.17254 0.17951 0.18195 0.18595 0.19213 0.19374 0.19434 0.19636 0.20716 0.21378 0.22323 0.22476 0.22962 0.24369 0.24860 0.25088 0.25305 0.26096 0.29477 0.31009 0.31376 0.32174 0.32845 0.33576 0.34068 0.34388 0.34610 0.35066 0.35644 0.35895 0.35924 0.36045 0.36181 0.36247 0.36419 0.37096 0.37363 0.37517 0.38009 0.39693 0.41180 0.41692 0.41817 0.42305 0.44719 0.46184 0.46313 0.46462 0.47290 0.48637 0.50508 0.50609 0.54705 0.69228 0.81365 Angle between quadratic step and forces= 82.50 degrees. 1 2 3 0.00287601 0.00000461 0.00000000 0.00000184 0.00000001 0.00000001 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 3.32181 3.34376 3.33588 3.48097 3.35279 2.57255 2.74195 2.54128 2.40253 2.65618 2.49549 2.50502 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0.00010 0.00016 0.00024 -0.00019 0.00003 -0.00033 -0.00011 -0.00028 -0.00026 -0.00019 -0.00017 0.00013 0.00011 0.00019 0.00017 0.00007 0.00003 -0.00001 -0.00005 0.00018 0.00028 -0.00004 0.00006 -0.00010 -0.00015 -0.00006 -0.00010 0.00001 0.00006 -0.00008 -0.00003 0.00000 0.00003 -0.00008 -0.00000 0.00013 -0.00001 0.00010 -0.00002 -0.00005 -0.00005 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00002 0.00008 0.00000 0.00002 0.00009 -0.00004 -0.00001 -0.00004 0.00006 -0.00000 0.00000 0.00005 0.00003 0.00002 -0.00000 -0.00000 -0.00000 0.00004 -0.00000 0.00000 0.00002 0.00003 -0.00001 0.00002 0.00002 0.00011 0.00007 0.00001 -0.00004 0.00002 -0.00001 -0.00000 -0.00026 0.00002 -0.00014 0.00030 0.00014 -0.00006 0.00010 0.00001 0.00006 -0.00002 -0.00005 -0.00010 -0.00004 -0.00017 0.00020 -0.00009 0.00015 -0.00007 0.00005 0.00003 -0.00008 0.00003 0.00002 -0.00005 0.00005 -0.00007 0.00001 0.00000 -0.00003 0.00003 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00006 -0.00003 0.00002 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2.05876 2.06281 2.85143 2.05743 2.06576 2.63937 2.64160 2.63202 2.04846 2.63113 2.04849 2.65163 2.64620 2.62500 2.04585 2.62843 2.04579 2.03836 2.62900 2.62690 2.04724 2.62538 2.04392 2.62819 2.04518 2.03845 1.77960 2.11703 1.91430 2.24721 2.12955 1.78863 1.79236 1.98177 1.89804 1.88147 1.91090 1.90023 1.88923 2.00667 1.89445 1.78873 1.93991 1.93846 1.88692 2.10946 1.99981 2.17343 2.08755 2.12315 2.07237 2.11477 2.08921 2.07911 2.11166 2.09552 2.07590 2.10976 2.11244 2.05800 2.07163 2.10507 2.10625 2.07389 2.10474 2.10455 1.92400 2.14215 2.21701 2.08683 2.07223 2.12403 2.11857 2.07112 2.09350 2.08137 2.07989 2.12191 2.06866 2.10044 2.11408 2.07561 2.10054 2.10704 2.07523 2.08647 2.12149 2.00538 2.12470 2.15310 1.12563 -1.05904 -3.05244 0.14541 -3.02841 -3.05879 -0.01203 1.24682 -0.88519 -2.92975 -1.78019 2.37099 0.32643 0.01386 -3.13286 3.05151 -0.09521 -3.10356 0.07361 1.70236 -1.52395 0.00665 -3.12939 -0.00903 3.13797 0.00127 3.13720 0.64969 -2.52549 2.77454 -0.40063 -1.44634 1.66167 -2.28819 0.87035 -0.12742 3.03113 1.97417 -1.15047 -3.12967 0.02738 -0.00454 -3.13067 3.13774 -0.01991 0.01296 3.13850 -0.01010 -3.12807 3.11612 -0.00184 -0.00647 3.13061 -3.13219 0.00489 -0.09379 3.06280 3.12995 0.00335 -3.06226 0.08016 -0.00294 3.13947 -3.11787 0.01692 0.00008 3.13488 3.12603 -0.00877 -0.01105 3.13733 -3.12957 0.00816 -0.00285 3.13488 0.00207 -3.13727 -3.14035 0.00349 -3.13942 0.00190 0.00607 -3.13579 3.13980 -0.00153 -0.00406 3.13781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.014839 0.002876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.308615e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.0248473434 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 -0.0491141893 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.449283 0.000000 5.427080 9.135347 0.000000 4.738803 7.051115 8.508348 0.000000 4.686643 8.081438 7.761854 3.005608 0.000000 3.011984 6.393463 5.960381 2.660570 3.624215 0.000000 4.257143 7.332005 7.961790 3.575088 1.361333 4.102140 0.000000 6.453533 9.185062 9.830171 4.196989 2.190642 5.648598 2.262180 0.000000 4.116501 7.895217 6.637453 2.780225 1.450977 2.478619 2.451631 3.603253 0.000000 4.714016 6.060637 8.753697 1.842049 4.671983 2.903778 4.980110 5.893118 4.234459 0.000000 3.584538 6.910188 6.771005 1.774220 2.490791 1.271362 3.152954 4.437723 1.525958 2.809844 0.000000 3.842610 4.551955 8.462997 2.831295 5.068356 3.111227 5.001987 6.327292 4.698991 1.508870 3.307874 0.000000 3.718964 4.023457 7.979554 3.973227 6.055718 3.368313 5.987127 7.534904 5.450049 2.511964 4.019657 1.396648 0.000000 3.852940 4.024522 9.001808 3.280693 4.967658 3.913565 4.555968 5.892039 4.963902 2.538432 3.844493 1.397892 2.404654 0.000000 2.737367 6.703013 4.557374 3.991602 4.162481 1.405592 4.569797 6.326148 2.883346 4.269884 2.342374 4.251633 4.200903 4.949891 0.000000 3.617028 2.731796 8.065327 5.120899 6.825531 4.309067 6.514987 8.256602 6.307282 3.803236 5.012478 2.429792 1.392809 2.789829 4.854132 0.000000 3.745251 2.732096 9.077463 4.595203 5.864547 4.744051 5.208677 6.769667 5.880291 3.819363 4.864746 2.428309 2.786528 1.392302 5.512373 2.426454 0.000000 5.996671 9.128735 8.958301 3.456283 1.344787 4.711456 2.212416 1.325599 2.521285 5.267111 3.476511 5.880566 7.006738 5.734574 5.369888 7.862582 6.736107 0.000000 1.757826 5.965838 4.013717 4.861462 4.681298 2.443148 4.706970 6.758041 3.660774 5.012301 3.284349 4.574065 4.353943 5.008895 1.403179 4.599953 5.219970 5.999344 0.000000 4.026694 7.990352 4.022687 4.846186 4.868938 2.442570 5.518488 7.048963 3.451349 5.215790 3.214537 5.436932 5.317822 6.260756 1.400285 6.039061 6.883200 5.945040 2.401957 0.000000 3.611089 1.769442 8.613631 5.351060 6.718028 4.891234 6.148900 7.896122 6.473981 4.291346 5.349812 2.782662 2.393187 2.395915 5.450394 1.389072 1.390907 7.720257 5.011826 6.764504 0.000000 2.715896 6.698542 2.723410 6.205803 5.713115 3.722565 5.720344 7.781921 4.685685 6.370947 4.555415 5.905696 5.533346 6.318671 2.440456 5.604252 6.377931 7.022733 1.391190 2.790262 6.021067 0.000000 4.539320 8.565975 2.733482 6.190969 5.866995 3.718147 6.409077 8.036551 4.519234 6.531056 4.501464 6.600500 6.324460 7.358000 2.433220 6.843811 7.808726 6.973848 2.781615 1.390096 7.554253 2.426182 0.000000 4.004517 7.977867 1.765270 6.752241 6.220102 4.195475 6.480897 8.352999 5.027588 7.005997 5.028173 6.779895 6.397939 7.363906 2.792109 6.639026 7.573197 7.443062 2.389882 2.395178 7.215635 1.389282 1.390784 0.000000 5.473773 8.097928 9.223346 4.189669 2.091442 5.272352 1.320555 1.363040 3.485375 5.679114 4.205928 5.788434 6.917158 5.172578 5.851281 7.449142 5.841431 2.099816 6.024486 6.757859 6.951770 7.028038 7.670294 7.775418 0.000000 3.646600 7.789926 5.707161 3.694491 2.075660 2.642623 2.680578 4.213134 1.089434 4.922820 2.150258 5.139815 5.692535 5.364290 2.499250 6.377225 6.074138 3.271934 3.003394 3.028567 6.528182 3.833026 3.849668 4.176375 3.862763 0.000000 5.074828 8.884524 6.876619 3.181294 2.065370 3.018084 3.317542 3.921358 1.091604 4.701005 2.144165 5.418022 6.150070 5.830794 3.361262 7.124425 6.840736 2.648846 4.357560 3.516925 7.409248 5.257602 4.574776 5.329677 4.142759 1.767269 0.000000 4.963048 6.519974 8.400838 2.419532 5.174089 2.756616 5.654308 6.605175 4.456363 1.088742 2.975847 2.155808 2.603252 3.434073 4.031775 3.994102 4.582520 5.810271 4.935489 4.766243 4.782396 6.212998 6.075067 6.678757 6.460437 5.084678 4.761487 0.000000 5.706027 6.539416 9.842566 2.336373 5.273767 3.965906 5.571708 6.155368 5.030218 1.093143 3.718170 2.158125 3.194905 2.899774 5.347383 4.411439 4.201506 5.645427 6.097059 6.246137 4.795459 7.460520 7.581498 8.093418 6.063930 5.822176 5.419572 1.766510 0.000000 4.223114 4.872586 7.766777 4.232595 6.456152 3.336671 6.584347 8.073885 5.649562 2.704955 4.168868 2.150817 1.084019 3.389377 4.095711 2.141239 3.870449 7.395082 4.448337 4.991159 3.373880 5.542150 5.987939 6.207910 7.571172 5.893546 6.200388 2.337779 3.402178 0.000000 4.437626 4.870745 9.561475 3.001209 4.513264 4.276445 4.062467 5.090379 4.793665 2.754390 3.872443 2.155791 3.391586 1.084015 5.393320 3.873790 2.138781 5.085280 5.550167 6.670680 3.375161 6.885527 7.823437 7.897260 4.445188 5.325298 5.632950 3.801926 2.895913 4.291801 0.000000 4.064373 2.872227 7.930616 6.033584 7.694923 4.896900 7.414659 9.234730 7.055523 4.667272 5.769622 3.411065 2.155851 3.872399 5.227131 1.082608 3.406673 8.785010 4.872801 6.287085 2.153153 5.673452 6.935115 6.649442 8.411838 7.027653 7.834788 4.666437 5.289233 2.471836 4.956336 0.000000 4.273223 2.870268 9.684516 5.234410 6.140355 5.569977 5.285352 6.766756 6.376578 4.692017 5.547556 3.410197 3.869098 2.155181 6.285055 3.405716 1.082583 6.938309 5.884109 7.678650 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6.094583 7.256814 5.790068 6.991424 8.241021 4.955153 0.000000 5.621544 9.605798 2.878681 6.945011 6.592379 4.590049 7.253084 8.724208 5.227965 7.326150 5.304150 7.521506 7.237793 8.344753 3.412096 7.812043 8.848170 7.597578 3.863866 2.150302 8.584411 3.406254 1.082254 2.154926 8.471657 4.609738 5.085228 6.781455 8.341386 6.805165 8.787681 7.859578 9.617626 7.596729 2.477695 4.303004 0.000000 5.836077 8.026446 9.829750 4.998075 3.131882 6.072195 2.099043 2.153743 4.471988 6.318061 5.089272 6.240488 7.358744 5.409062 6.622057 7.732611 5.881569 3.140970 6.620240 7.614728 7.052234 7.582462 8.471381 8.441894 1.078689 4.741976 5.193248 7.181859 6.645148 8.117673 4.641020 8.703918 5.585190 4.171021 7.893013 7.835254 9.316517 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1635219 0.1381225 0.0924468 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= 1.26D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.37D-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= 667 667 667 667 667 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79719045632 -2653.79719046 1 2.646226408239e+03 -1.173167411309e+04 3.696668128940e+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= 78.3553, EpsInf= 1.7778) 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. 11696 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= 3.32D+02 6.14D+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= 6.06D+01 1.02D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 4.48D-01 5.15D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.24D-03 6.45D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.14D-05 2.35D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.66D-08 1.28D-05. 65 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.75D-11 4.75D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 6.89D-14 2.70D-08. 2 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.08D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 754 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 406.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.212 43.167 412.045 -27.899 54.954 366.394 463.654 50.440 447.789 -36.027 64.819 406.765 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67853.100S Sun Jul 25 03:16:28 2021 -8.21647806e-01 1.53079374e+00 2.49019115e+00 4.40212268e+02 4.31670475e+01 4.12045352e+02 -2.78992304e+01 5.49543988e+01 3.66394177e+02 -0.0014 -0.0008 0.0016 1.9098 3.1109 8.7546 11.4249 23.6528 28.3066 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 10.5120 23.6254 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-0.000011877 0.000002324 -0.000008194 0.000020479 0.000007325 -0.000000420 0.000000427 -0.000002016 -0.000001520 -0.000000821 0.000003190 0.000008902 0.000000207 0.000007320 -0.000002244 -0.000003350 -0.000003597 -0.000005559 0.000001369 -0.000003900 -0.000009832 0.000010043 0.000005031 -0.000015049 0.000006389 -0.000002557 0.000007510 0.000000457 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_trans CONF40 water 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 2735.0248473434 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 -0.0491141893 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.449283 0.000000 5.427080 9.135347 0.000000 4.738803 7.051115 8.508348 0.000000 4.686643 8.081438 7.761854 3.005608 0.000000 3.011984 6.393463 5.960381 2.660570 3.624215 0.000000 4.257143 7.332005 7.961790 3.575088 1.361333 4.102140 0.000000 6.453533 9.185062 9.830171 4.196989 2.190642 5.648598 2.262180 0.000000 4.116501 7.895217 6.637453 2.780225 1.450977 2.478619 2.451631 3.603253 0.000000 4.714016 6.060637 8.753697 1.842049 4.671983 2.903778 4.980110 5.893118 4.234459 0.000000 3.584538 6.910188 6.771005 1.774220 2.490791 1.271362 3.152954 4.437723 1.525958 2.809844 0.000000 3.842610 4.551955 8.462997 2.831295 5.068356 3.111227 5.001987 6.327292 4.698991 1.508870 3.307874 0.000000 3.718964 4.023457 7.979554 3.973227 6.055718 3.368313 5.987127 7.534904 5.450049 2.511964 4.019657 1.396648 0.000000 3.852940 4.024522 9.001808 3.280693 4.967658 3.913565 4.555968 5.892039 4.963902 2.538432 3.844493 1.397892 2.404654 0.000000 2.737367 6.703013 4.557374 3.991602 4.162481 1.405592 4.569797 6.326148 2.883346 4.269884 2.342374 4.251633 4.200903 4.949891 0.000000 3.617028 2.731796 8.065327 5.120899 6.825531 4.309067 6.514987 8.256602 6.307282 3.803236 5.012478 2.429792 1.392809 2.789829 4.854132 0.000000 3.745251 2.732096 9.077463 4.595203 5.864547 4.744051 5.208677 6.769667 5.880291 3.819363 4.864746 2.428309 2.786528 1.392302 5.512373 2.426454 0.000000 5.996671 9.128735 8.958301 3.456283 1.344787 4.711456 2.212416 1.325599 2.521285 5.267111 3.476511 5.880566 7.006738 5.734574 5.369888 7.862582 6.736107 0.000000 1.757826 5.965838 4.013717 4.861462 4.681298 2.443148 4.706970 6.758041 3.660774 5.012301 3.284349 4.574065 4.353943 5.008895 1.403179 4.599953 5.219970 5.999344 0.000000 4.026694 7.990352 4.022687 4.846186 4.868938 2.442570 5.518488 7.048963 3.451349 5.215790 3.214537 5.436932 5.317822 6.260756 1.400285 6.039061 6.883200 5.945040 2.401957 0.000000 3.611089 1.769442 8.613631 5.351060 6.718028 4.891234 6.148900 7.896122 6.473981 4.291346 5.349812 2.782662 2.393187 2.395915 5.450394 1.389072 1.390907 7.720257 5.011826 6.764504 0.000000 2.715896 6.698542 2.723410 6.205803 5.713115 3.722565 5.720344 7.781921 4.685685 6.370947 4.555415 5.905696 5.533346 6.318671 2.440456 5.604252 6.377931 7.022733 1.391190 2.790262 6.021067 0.000000 4.539320 8.565975 2.733482 6.190969 5.866995 3.718147 6.409077 8.036551 4.519234 6.531056 4.501464 6.600500 6.324460 7.358000 2.433220 6.843811 7.808726 6.973848 2.781615 1.390096 7.554253 2.426182 0.000000 4.004517 7.977867 1.765270 6.752241 6.220102 4.195475 6.480897 8.352999 5.027588 7.005997 5.028173 6.779895 6.397939 7.363906 2.792109 6.639026 7.573197 7.443062 2.389882 2.395178 7.215635 1.389282 1.390784 0.000000 5.473773 8.097928 9.223346 4.189669 2.091442 5.272352 1.320555 1.363040 3.485375 5.679114 4.205928 5.788434 6.917158 5.172578 5.851281 7.449142 5.841431 2.099816 6.024486 6.757859 6.951770 7.028038 7.670294 7.775418 0.000000 3.646600 7.789926 5.707161 3.694491 2.075660 2.642623 2.680578 4.213134 1.089434 4.922820 2.150258 5.139815 5.692535 5.364290 2.499250 6.377225 6.074138 3.271934 3.003394 3.028567 6.528182 3.833026 3.849668 4.176375 3.862763 0.000000 5.074828 8.884524 6.876619 3.181294 2.065370 3.018084 3.317542 3.921358 1.091604 4.701005 2.144165 5.418022 6.150070 5.830794 3.361262 7.124425 6.840736 2.648846 4.357560 3.516925 7.409248 5.257602 4.574776 5.329677 4.142759 1.767269 0.000000 4.963048 6.519974 8.400838 2.419532 5.174089 2.756616 5.654308 6.605175 4.456363 1.088742 2.975847 2.155808 2.603252 3.434073 4.031775 3.994102 4.582520 5.810271 4.935489 4.766243 4.782396 6.212998 6.075067 6.678757 6.460437 5.084678 4.761487 0.000000 5.706027 6.539416 9.842566 2.336373 5.273767 3.965906 5.571708 6.155368 5.030218 1.093143 3.718170 2.158125 3.194905 2.899774 5.347383 4.411439 4.201506 5.645427 6.097059 6.246137 4.795459 7.460520 7.581498 8.093418 6.063930 5.822176 5.419572 1.766510 0.000000 4.223114 4.872586 7.766777 4.232595 6.456152 3.336671 6.584347 8.073885 5.649562 2.704955 4.168868 2.150817 1.084019 3.389377 4.095711 2.141239 3.870449 7.395082 4.448337 4.991159 3.373880 5.542150 5.987939 6.207910 7.571172 5.893546 6.200388 2.337779 3.402178 0.000000 4.437626 4.870745 9.561475 3.001209 4.513264 4.276445 4.062467 5.090379 4.793665 2.754390 3.872443 2.155791 3.391586 1.084015 5.393320 3.873790 2.138781 5.085280 5.550167 6.670680 3.375161 6.885527 7.823437 7.897260 4.445188 5.325298 5.632950 3.801926 2.895913 4.291801 0.000000 4.064373 2.872227 7.930616 6.033584 7.694923 4.896900 7.414659 9.234730 7.055523 4.667272 5.769622 3.411065 2.155851 3.872399 5.227131 1.082608 3.406673 8.785010 4.872801 6.287085 2.153153 5.673452 6.935115 6.649442 8.411838 7.027653 7.834788 4.666437 5.289233 2.471836 4.956336 0.000000 4.273223 2.870268 9.684516 5.234410 6.140355 5.569977 5.285352 6.766756 6.376578 4.692017 5.547556 3.410197 3.869098 2.155181 6.285055 3.405716 1.082583 6.938309 5.884109 7.678650 2.153775 6.980239 8.559972 8.238132 5.743806 6.543351 7.380737 5.543822 4.976884 4.952991 2.467958 4.298526 0.000000 6.712066 9.929957 9.252602 3.674820 2.130914 4.999638 3.238508 2.154707 2.846940 5.513878 3.774228 6.355491 7.462740 6.392970 5.676071 8.444287 7.500581 1.078653 6.497817 6.041656 8.437775 7.495087 7.097126 7.745046 3.158177 3.688635 2.544173 5.920264 5.829105 7.721861 5.769422 9.340776 7.790724 0.000000 4.879185 8.679265 4.880300 4.667751 4.938772 2.658282 5.806706 7.042858 3.489705 5.112452 3.231938 5.623333 5.612899 6.559697 2.142428 6.524288 7.354751 5.836461 3.382100 1.083351 7.319092 3.873598 2.146991 3.380387 6.953878 3.347314 3.257526 4.548502 6.055476 5.176879 6.890336 6.820075 8.187855 5.745790 0.000000 2.848115 6.455282 2.869350 6.962235 6.342282 4.591457 6.141379 8.298493 5.476346 7.065828 5.379588 6.410027 5.974226 6.659057 3.417642 5.797752 6.497482 7.671047 2.150688 3.871826 6.059883 1.081579 3.408551 2.157221 7.411781 4.580338 6.140606 6.994322 8.139572 6.094583 7.256814 5.790068 6.991424 8.241021 4.955153 0.000000 5.621544 9.605798 2.878681 6.945011 6.592379 4.590049 7.253084 8.724208 5.227965 7.326150 5.304150 7.521506 7.237793 8.344753 3.412096 7.812043 8.848170 7.597578 3.863866 2.150302 8.584411 3.406254 1.082254 2.154926 8.471657 4.609738 5.085228 6.781455 8.341386 6.805165 8.787681 7.859578 9.617626 7.596729 2.477695 4.303004 0.000000 5.836077 8.026446 9.829750 4.998075 3.131882 6.072195 2.099043 2.153743 4.471988 6.318061 5.089272 6.240488 7.358744 5.409062 6.622057 7.732611 5.881569 3.140970 6.620240 7.614728 7.052234 7.582462 8.471381 8.441894 1.078689 4.741976 5.193248 7.181859 6.645148 8.117673 4.641020 8.703918 5.585190 4.171021 7.893013 7.835254 9.316517 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1635219 0.1381225 0.0924468 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= 1.26D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.37D-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= 667 667 667 667 667 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79719045635 -2653.79719046 1 2.646226407962e+03 -1.173167411208e+04 3.696668128200e+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. PT618.600S Sun Jul 25 03:17:10 2021 GINC-CIBELES03 PAULAPLA 25-Jul-2021 0 Wavefunction imibenconazole_trans CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7971905 RMSD=7.079e-09 Dipole=1.2587342,0.9470683,-2.5957932 Quadrupole=3.2260214,-10.6541788,7.4281574,-2.23774,-4.7322378,-8.241736 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.3859922966 -1.3263760145 1.0058617064 0 -4.7469333604 -1.4367972147 1.8811435171 0 3.254104316 -4.8992010514 -0.8482736305 0 -0.0459123645 2.9410934045 -1.0262080053 0 2.2012356454 2.5808136434 0.9370051395 0 0.4771134592 0.3515989397 -1.3417963216 0 1.5584945071 2.2982413477 2.1033085425 0 2.3172286381 4.4293845219 2.1067246305 0 2.2411109014 1.6235058518 -0.1526300702 0 -1.6315521346 2.3116249025 -1.7209458554 0 0.9008933543 1.4497153408 -0.8612630955 0 -2.4060689249 1.3923182357 -0.8089773518 0 -2.8863940828 0.1765173598 -1.3006506017 0 -2.6758474373 1.7338678457 0.519429263 0 1.1848482463 -0.8526913018 -1.1853162249 0 -3.6166532478 -0.6903200364 -0.4911867308 0 -3.3952418092 0.8768645527 1.3479950845 0 2.6346482169 3.8537079024 0.955614638 0 0.8455313456 -1.7607655579 -0.1708323195 0 2.1805182247 -1.2284859579 -2.0953809449 0 -3.8524405544 -0.3300865271 0.8294784966 0 1.4721147173 -2.9976628101 -0.0573090192 0 2.8197036171 -2.4593506983 -2.0016807795 0 2.4549904818 -3.3307641609 -0.9809443306 0 1.6607728401 3.4346508694 2.768123198 0 2.5727319266 0.6620608147 0.2379036807 0 2.980443265 1.9719131506 -0.8762315152 0 -1.4251355239 1.8338320851 -2.6772228468 0 -2.1871561148 3.2329956338 -1.914186917 0 -2.6778803585 -0.1083773351 -2.3255677086 0 -2.3111068724 2.6710920152 0.9239841105 0 -3.9740796147 -1.6362043715 -0.8779541046 0 -3.5917440344 1.1431966841 2.3787426833 0 3.1660878073 4.3010725077 0.13043059 0 2.450795854 -0.5374486312 -2.8847262825 0 1.1975804657 -3.6783601286 0.7371061859 0 3.5896772802 -2.7310959101 -2.7120103662 0 1.255187224 3.5496276265 3.7610232761 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_trans CONF40 water 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 2735.0248473434 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 -0.0491141893 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.449283 0.000000 5.427080 9.135347 0.000000 4.738803 7.051115 8.508348 0.000000 4.686643 8.081438 7.761854 3.005608 0.000000 3.011984 6.393463 5.960381 2.660570 3.624215 0.000000 4.257143 7.332005 7.961790 3.575088 1.361333 4.102140 0.000000 6.453533 9.185062 9.830171 4.196989 2.190642 5.648598 2.262180 0.000000 4.116501 7.895217 6.637453 2.780225 1.450977 2.478619 2.451631 3.603253 0.000000 4.714016 6.060637 8.753697 1.842049 4.671983 2.903778 4.980110 5.893118 4.234459 0.000000 3.584538 6.910188 6.771005 1.774220 2.490791 1.271362 3.152954 4.437723 1.525958 2.809844 0.000000 3.842610 4.551955 8.462997 2.831295 5.068356 3.111227 5.001987 6.327292 4.698991 1.508870 3.307874 0.000000 3.718964 4.023457 7.979554 3.973227 6.055718 3.368313 5.987127 7.534904 5.450049 2.511964 4.019657 1.396648 0.000000 3.852940 4.024522 9.001808 3.280693 4.967658 3.913565 4.555968 5.892039 4.963902 2.538432 3.844493 1.397892 2.404654 0.000000 2.737367 6.703013 4.557374 3.991602 4.162481 1.405592 4.569797 6.326148 2.883346 4.269884 2.342374 4.251633 4.200903 4.949891 0.000000 3.617028 2.731796 8.065327 5.120899 6.825531 4.309067 6.514987 8.256602 6.307282 3.803236 5.012478 2.429792 1.392809 2.789829 4.854132 0.000000 3.745251 2.732096 9.077463 4.595203 5.864547 4.744051 5.208677 6.769667 5.880291 3.819363 4.864746 2.428309 2.786528 1.392302 5.512373 2.426454 0.000000 5.996671 9.128735 8.958301 3.456283 1.344787 4.711456 2.212416 1.325599 2.521285 5.267111 3.476511 5.880566 7.006738 5.734574 5.369888 7.862582 6.736107 0.000000 1.757826 5.965838 4.013717 4.861462 4.681298 2.443148 4.706970 6.758041 3.660774 5.012301 3.284349 4.574065 4.353943 5.008895 1.403179 4.599953 5.219970 5.999344 0.000000 4.026694 7.990352 4.022687 4.846186 4.868938 2.442570 5.518488 7.048963 3.451349 5.215790 3.214537 5.436932 5.317822 6.260756 1.400285 6.039061 6.883200 5.945040 2.401957 0.000000 3.611089 1.769442 8.613631 5.351060 6.718028 4.891234 6.148900 7.896122 6.473981 4.291346 5.349812 2.782662 2.393187 2.395915 5.450394 1.389072 1.390907 7.720257 5.011826 6.764504 0.000000 2.715896 6.698542 2.723410 6.205803 5.713115 3.722565 5.720344 7.781921 4.685685 6.370947 4.555415 5.905696 5.533346 6.318671 2.440456 5.604252 6.377931 7.022733 1.391190 2.790262 6.021067 0.000000 4.539320 8.565975 2.733482 6.190969 5.866995 3.718147 6.409077 8.036551 4.519234 6.531056 4.501464 6.600500 6.324460 7.358000 2.433220 6.843811 7.808726 6.973848 2.781615 1.390096 7.554253 2.426182 0.000000 4.004517 7.977867 1.765270 6.752241 6.220102 4.195475 6.480897 8.352999 5.027588 7.005997 5.028173 6.779895 6.397939 7.363906 2.792109 6.639026 7.573197 7.443062 2.389882 2.395178 7.215635 1.389282 1.390784 0.000000 5.473773 8.097928 9.223346 4.189669 2.091442 5.272352 1.320555 1.363040 3.485375 5.679114 4.205928 5.788434 6.917158 5.172578 5.851281 7.449142 5.841431 2.099816 6.024486 6.757859 6.951770 7.028038 7.670294 7.775418 0.000000 3.646600 7.789926 5.707161 3.694491 2.075660 2.642623 2.680578 4.213134 1.089434 4.922820 2.150258 5.139815 5.692535 5.364290 2.499250 6.377225 6.074138 3.271934 3.003394 3.028567 6.528182 3.833026 3.849668 4.176375 3.862763 0.000000 5.074828 8.884524 6.876619 3.181294 2.065370 3.018084 3.317542 3.921358 1.091604 4.701005 2.144165 5.418022 6.150070 5.830794 3.361262 7.124425 6.840736 2.648846 4.357560 3.516925 7.409248 5.257602 4.574776 5.329677 4.142759 1.767269 0.000000 4.963048 6.519974 8.400838 2.419532 5.174089 2.756616 5.654308 6.605175 4.456363 1.088742 2.975847 2.155808 2.603252 3.434073 4.031775 3.994102 4.582520 5.810271 4.935489 4.766243 4.782396 6.212998 6.075067 6.678757 6.460437 5.084678 4.761487 0.000000 5.706027 6.539416 9.842566 2.336373 5.273767 3.965906 5.571708 6.155368 5.030218 1.093143 3.718170 2.158125 3.194905 2.899774 5.347383 4.411439 4.201506 5.645427 6.097059 6.246137 4.795459 7.460520 7.581498 8.093418 6.063930 5.822176 5.419572 1.766510 0.000000 4.223114 4.872586 7.766777 4.232595 6.456152 3.336671 6.584347 8.073885 5.649562 2.704955 4.168868 2.150817 1.084019 3.389377 4.095711 2.141239 3.870449 7.395082 4.448337 4.991159 3.373880 5.542150 5.987939 6.207910 7.571172 5.893546 6.200388 2.337779 3.402178 0.000000 4.437626 4.870745 9.561475 3.001209 4.513264 4.276445 4.062467 5.090379 4.793665 2.754390 3.872443 2.155791 3.391586 1.084015 5.393320 3.873790 2.138781 5.085280 5.550167 6.670680 3.375161 6.885527 7.823437 7.897260 4.445188 5.325298 5.632950 3.801926 2.895913 4.291801 0.000000 4.064373 2.872227 7.930616 6.033584 7.694923 4.896900 7.414659 9.234730 7.055523 4.667272 5.769622 3.411065 2.155851 3.872399 5.227131 1.082608 3.406673 8.785010 4.872801 6.287085 2.153153 5.673452 6.935115 6.649442 8.411838 7.027653 7.834788 4.666437 5.289233 2.471836 4.956336 0.000000 4.273223 2.870268 9.684516 5.234410 6.140355 5.569977 5.285352 6.766756 6.376578 4.692017 5.547556 3.410197 3.869098 2.155181 6.285055 3.405716 1.082583 6.938309 5.884109 7.678650 2.153775 6.980239 8.559972 8.238132 5.743806 6.543351 7.380737 5.543822 4.976884 4.952991 2.467958 4.298526 0.000000 6.712066 9.929957 9.252602 3.674820 2.130914 4.999638 3.238508 2.154707 2.846940 5.513878 3.774228 6.355491 7.462740 6.392970 5.676071 8.444287 7.500581 1.078653 6.497817 6.041656 8.437775 7.495087 7.097126 7.745046 3.158177 3.688635 2.544173 5.920264 5.829105 7.721861 5.769422 9.340776 7.790724 0.000000 4.879185 8.679265 4.880300 4.667751 4.938772 2.658282 5.806706 7.042858 3.489705 5.112452 3.231938 5.623333 5.612899 6.559697 2.142428 6.524288 7.354751 5.836461 3.382100 1.083351 7.319092 3.873598 2.146991 3.380387 6.953878 3.347314 3.257526 4.548502 6.055476 5.176879 6.890336 6.820075 8.187855 5.745790 0.000000 2.848115 6.455282 2.869350 6.962235 6.342282 4.591457 6.141379 8.298493 5.476346 7.065828 5.379588 6.410027 5.974226 6.659057 3.417642 5.797752 6.497482 7.671047 2.150688 3.871826 6.059883 1.081579 3.408551 2.157221 7.411781 4.580338 6.140606 6.994322 8.139572 6.094583 7.256814 5.790068 6.991424 8.241021 4.955153 0.000000 5.621544 9.605798 2.878681 6.945011 6.592379 4.590049 7.253084 8.724208 5.227965 7.326150 5.304150 7.521506 7.237793 8.344753 3.412096 7.812043 8.848170 7.597578 3.863866 2.150302 8.584411 3.406254 1.082254 2.154926 8.471657 4.609738 5.085228 6.781455 8.341386 6.805165 8.787681 7.859578 9.617626 7.596729 2.477695 4.303004 0.000000 5.836077 8.026446 9.829750 4.998075 3.131882 6.072195 2.099043 2.153743 4.471988 6.318061 5.089272 6.240488 7.358744 5.409062 6.622057 7.732611 5.881569 3.140970 6.620240 7.614728 7.052234 7.582462 8.471381 8.441894 1.078689 4.741976 5.193248 7.181859 6.645148 8.117673 4.641020 8.703918 5.585190 4.171021 7.893013 7.835254 9.316517 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1635219 0.1381225 0.0924468 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= 1.26D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.37D-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= 667 667 667 667 667 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79719045636 -2653.79719046 1 2.646226407962e+03 -1.173167411208e+04 3.696668128200e+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 4.2645 290.74 0.0098 0.000 105 106 0.65324 105 109 -0.19091 -2653.64047402 2 Singlet-A 4.6711 265.43 0.0733 0.000 102 108 0.10940 105 106 0.11209 105 107 0.60146 105 109 0.19549 3 Singlet-A 4.8844 253.83 0.1258 0.000 104 106 0.50703 104 107 -0.10816 104 110 -0.14036 105 106 -0.13934 105 107 0.14684 105 108 0.10180 105 109 -0.34083 4 Singlet-A 4.9375 251.11 0.0255 0.000 103 106 -0.18846 104 106 0.37408 104 109 -0.12659 104 110 0.15123 105 107 -0.16470 105 108 -0.31083 105 109 0.31190 105 110 -0.12532 5 Singlet-A 5.0272 246.63 0.0998 0.000 101 108 0.10123 103 106 0.41266 103 107 -0.15095 104 106 0.22119 104 107 0.12379 104 110 -0.18005 105 107 -0.17193 105 109 0.20294 105 110 0.27155 6 Singlet-A 5.0769 244.21 0.1203 0.000 102 106 -0.10744 104 106 0.12065 105 108 0.54310 105 109 0.29373 105 110 -0.23840 7 Singlet-A 5.1885 238.96 0.0118 0.000 101 106 0.10696 101 107 -0.10821 101 108 -0.13869 102 107 0.13063 103 106 0.32014 104 107 0.24932 104 109 -0.30684 104 110 0.23631 105 109 -0.17610 105 110 -0.15536 8 Singlet-A 5.1943 238.69 0.0113 0.000 103 106 -0.21552 103 109 -0.10189 104 107 0.23591 104 110 0.17621 105 108 0.18401 105 110 0.44453 105 112 -0.23840 9 Singlet-A 5.2078 238.08 0.0486 0.000 103 106 -0.28631 103 107 -0.35656 103 108 -0.11437 103 109 0.11611 104 107 0.44073 105 110 -0.16767 10 Singlet-A 5.2883 234.45 0.0012 0.000 103 107 0.14121 104 107 0.12245 104 112 0.10246 105 110 0.17881 105 112 0.60803 PT30357.800S Sun Jul 25 03:49:05 2021 GINC-CIBELES03 PAULAPLA 25-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7971905 RMSD=6.443e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.3859922966 -1.3263760145 1.0058617064 0 -4.7469333604 -1.4367972147 1.8811435171 0 3.254104316 -4.8992010514 -0.8482736305 0 -0.0459123645 2.9410934045 -1.0262080053 0 2.2012356454 2.5808136434 0.9370051395 0 0.4771134592 0.3515989397 -1.3417963216 0 1.5584945071 2.2982413477 2.1033085425 0 2.3172286381 4.4293845219 2.1067246305 0 2.2411109014 1.6235058518 -0.1526300702 0 -1.6315521346 2.3116249025 -1.7209458554 0 0.9008933543 1.4497153408 -0.8612630955 0 -2.4060689249 1.3923182357 -0.8089773518 0 -2.8863940828 0.1765173598 -1.3006506017 0 -2.6758474373 1.7338678457 0.519429263 0 1.1848482463 -0.8526913018 -1.1853162249 0 -3.6166532478 -0.6903200364 -0.4911867308 0 -3.3952418092 0.8768645527 1.3479950845 0 2.6346482169 3.8537079024 0.955614638 0 0.8455313456 -1.7607655579 -0.1708323195 0 2.1805182247 -1.2284859579 -2.0953809449 0 -3.8524405544 -0.3300865271 0.8294784966 0 1.4721147173 -2.9976628101 -0.0573090192 0 2.8197036171 -2.4593506983 -2.0016807795 0 2.4549904818 -3.3307641609 -0.9809443306 0 1.6607728401 3.4346508694 2.768123198 0 2.5727319266 0.6620608147 0.2379036807 0 2.980443265 1.9719131506 -0.8762315152 0 -1.4251355239 1.8338320851 -2.6772228468 0 -2.1871561148 3.2329956338 -1.914186917 0 -2.6778803585 -0.1083773351 -2.3255677086 0 -2.3111068724 2.6710920152 0.9239841105 0 -3.9740796147 -1.6362043715 -0.8779541046 0 -3.5917440344 1.1431966841 2.3787426833 0 3.1660878073 4.3010725077 0.13043059 0 2.450795854 -0.5374486312 -2.8847262825 0 1.1975804657 -3.6783601286 0.7371061859 0 3.5896772802 -2.7310959101 -2.7120103662 0 1.255187224 3.5496276265 3.7610232761 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_trans CONF40 water 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 2735.0248473434 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 -0.0491141893 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.449283 0.000000 5.427080 9.135347 0.000000 4.738803 7.051115 8.508348 0.000000 4.686643 8.081438 7.761854 3.005608 0.000000 3.011984 6.393463 5.960381 2.660570 3.624215 0.000000 4.257143 7.332005 7.961790 3.575088 1.361333 4.102140 0.000000 6.453533 9.185062 9.830171 4.196989 2.190642 5.648598 2.262180 0.000000 4.116501 7.895217 6.637453 2.780225 1.450977 2.478619 2.451631 3.603253 0.000000 4.714016 6.060637 8.753697 1.842049 4.671983 2.903778 4.980110 5.893118 4.234459 0.000000 3.584538 6.910188 6.771005 1.774220 2.490791 1.271362 3.152954 4.437723 1.525958 2.809844 0.000000 3.842610 4.551955 8.462997 2.831295 5.068356 3.111227 5.001987 6.327292 4.698991 1.508870 3.307874 0.000000 3.718964 4.023457 7.979554 3.973227 6.055718 3.368313 5.987127 7.534904 5.450049 2.511964 4.019657 1.396648 0.000000 3.852940 4.024522 9.001808 3.280693 4.967658 3.913565 4.555968 5.892039 4.963902 2.538432 3.844493 1.397892 2.404654 0.000000 2.737367 6.703013 4.557374 3.991602 4.162481 1.405592 4.569797 6.326148 2.883346 4.269884 2.342374 4.251633 4.200903 4.949891 0.000000 3.617028 2.731796 8.065327 5.120899 6.825531 4.309067 6.514987 8.256602 6.307282 3.803236 5.012478 2.429792 1.392809 2.789829 4.854132 0.000000 3.745251 2.732096 9.077463 4.595203 5.864547 4.744051 5.208677 6.769667 5.880291 3.819363 4.864746 2.428309 2.786528 1.392302 5.512373 2.426454 0.000000 5.996671 9.128735 8.958301 3.456283 1.344787 4.711456 2.212416 1.325599 2.521285 5.267111 3.476511 5.880566 7.006738 5.734574 5.369888 7.862582 6.736107 0.000000 1.757826 5.965838 4.013717 4.861462 4.681298 2.443148 4.706970 6.758041 3.660774 5.012301 3.284349 4.574065 4.353943 5.008895 1.403179 4.599953 5.219970 5.999344 0.000000 4.026694 7.990352 4.022687 4.846186 4.868938 2.442570 5.518488 7.048963 3.451349 5.215790 3.214537 5.436932 5.317822 6.260756 1.400285 6.039061 6.883200 5.945040 2.401957 0.000000 3.611089 1.769442 8.613631 5.351060 6.718028 4.891234 6.148900 7.896122 6.473981 4.291346 5.349812 2.782662 2.393187 2.395915 5.450394 1.389072 1.390907 7.720257 5.011826 6.764504 0.000000 2.715896 6.698542 2.723410 6.205803 5.713115 3.722565 5.720344 7.781921 4.685685 6.370947 4.555415 5.905696 5.533346 6.318671 2.440456 5.604252 6.377931 7.022733 1.391190 2.790262 6.021067 0.000000 4.539320 8.565975 2.733482 6.190969 5.866995 3.718147 6.409077 8.036551 4.519234 6.531056 4.501464 6.600500 6.324460 7.358000 2.433220 6.843811 7.808726 6.973848 2.781615 1.390096 7.554253 2.426182 0.000000 4.004517 7.977867 1.765270 6.752241 6.220102 4.195475 6.480897 8.352999 5.027588 7.005997 5.028173 6.779895 6.397939 7.363906 2.792109 6.639026 7.573197 7.443062 2.389882 2.395178 7.215635 1.389282 1.390784 0.000000 5.473773 8.097928 9.223346 4.189669 2.091442 5.272352 1.320555 1.363040 3.485375 5.679114 4.205928 5.788434 6.917158 5.172578 5.851281 7.449142 5.841431 2.099816 6.024486 6.757859 6.951770 7.028038 7.670294 7.775418 0.000000 3.646600 7.789926 5.707161 3.694491 2.075660 2.642623 2.680578 4.213134 1.089434 4.922820 2.150258 5.139815 5.692535 5.364290 2.499250 6.377225 6.074138 3.271934 3.003394 3.028567 6.528182 3.833026 3.849668 4.176375 3.862763 0.000000 5.074828 8.884524 6.876619 3.181294 2.065370 3.018084 3.317542 3.921358 1.091604 4.701005 2.144165 5.418022 6.150070 5.830794 3.361262 7.124425 6.840736 2.648846 4.357560 3.516925 7.409248 5.257602 4.574776 5.329677 4.142759 1.767269 0.000000 4.963048 6.519974 8.400838 2.419532 5.174089 2.756616 5.654308 6.605175 4.456363 1.088742 2.975847 2.155808 2.603252 3.434073 4.031775 3.994102 4.582520 5.810271 4.935489 4.766243 4.782396 6.212998 6.075067 6.678757 6.460437 5.084678 4.761487 0.000000 5.706027 6.539416 9.842566 2.336373 5.273767 3.965906 5.571708 6.155368 5.030218 1.093143 3.718170 2.158125 3.194905 2.899774 5.347383 4.411439 4.201506 5.645427 6.097059 6.246137 4.795459 7.460520 7.581498 8.093418 6.063930 5.822176 5.419572 1.766510 0.000000 4.223114 4.872586 7.766777 4.232595 6.456152 3.336671 6.584347 8.073885 5.649562 2.704955 4.168868 2.150817 1.084019 3.389377 4.095711 2.141239 3.870449 7.395082 4.448337 4.991159 3.373880 5.542150 5.987939 6.207910 7.571172 5.893546 6.200388 2.337779 3.402178 0.000000 4.437626 4.870745 9.561475 3.001209 4.513264 4.276445 4.062467 5.090379 4.793665 2.754390 3.872443 2.155791 3.391586 1.084015 5.393320 3.873790 2.138781 5.085280 5.550167 6.670680 3.375161 6.885527 7.823437 7.897260 4.445188 5.325298 5.632950 3.801926 2.895913 4.291801 0.000000 4.064373 2.872227 7.930616 6.033584 7.694923 4.896900 7.414659 9.234730 7.055523 4.667272 5.769622 3.411065 2.155851 3.872399 5.227131 1.082608 3.406673 8.785010 4.872801 6.287085 2.153153 5.673452 6.935115 6.649442 8.411838 7.027653 7.834788 4.666437 5.289233 2.471836 4.956336 0.000000 4.273223 2.870268 9.684516 5.234410 6.140355 5.569977 5.285352 6.766756 6.376578 4.692017 5.547556 3.410197 3.869098 2.155181 6.285055 3.405716 1.082583 6.938309 5.884109 7.678650 2.153775 6.980239 8.559972 8.238132 5.743806 6.543351 7.380737 5.543822 4.976884 4.952991 2.467958 4.298526 0.000000 6.712066 9.929957 9.252602 3.674820 2.130914 4.999638 3.238508 2.154707 2.846940 5.513878 3.774228 6.355491 7.462740 6.392970 5.676071 8.444287 7.500581 1.078653 6.497817 6.041656 8.437775 7.495087 7.097126 7.745046 3.158177 3.688635 2.544173 5.920264 5.829105 7.721861 5.769422 9.340776 7.790724 0.000000 4.879185 8.679265 4.880300 4.667751 4.938772 2.658282 5.806706 7.042858 3.489705 5.112452 3.231938 5.623333 5.612899 6.559697 2.142428 6.524288 7.354751 5.836461 3.382100 1.083351 7.319092 3.873598 2.146991 3.380387 6.953878 3.347314 3.257526 4.548502 6.055476 5.176879 6.890336 6.820075 8.187855 5.745790 0.000000 2.848115 6.455282 2.869350 6.962235 6.342282 4.591457 6.141379 8.298493 5.476346 7.065828 5.379588 6.410027 5.974226 6.659057 3.417642 5.797752 6.497482 7.671047 2.150688 3.871826 6.059883 1.081579 3.408551 2.157221 7.411781 4.580338 6.140606 6.994322 8.139572 6.094583 7.256814 5.790068 6.991424 8.241021 4.955153 0.000000 5.621544 9.605798 2.878681 6.945011 6.592379 4.590049 7.253084 8.724208 5.227965 7.326150 5.304150 7.521506 7.237793 8.344753 3.412096 7.812043 8.848170 7.597578 3.863866 2.150302 8.584411 3.406254 1.082254 2.154926 8.471657 4.609738 5.085228 6.781455 8.341386 6.805165 8.787681 7.859578 9.617626 7.596729 2.477695 4.303004 0.000000 5.836077 8.026446 9.829750 4.998075 3.131882 6.072195 2.099043 2.153743 4.471988 6.318061 5.089272 6.240488 7.358744 5.409062 6.622057 7.732611 5.881569 3.140970 6.620240 7.614728 7.052234 7.582462 8.471381 8.441894 1.078689 4.741976 5.193248 7.181859 6.645148 8.117673 4.641020 8.703918 5.585190 4.171021 7.893013 7.835254 9.316517 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1635219 0.1381225 0.0924468 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1124 RedAO= T EigKep= 1.07D-06 NBF= 1124 NBsUse= 1120 1.00D-06 EigRej= 9.13D-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= 1232 1232 1232 1232 1232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80109777861 -2653.87946331906 -0.078365540449 -2653.87934518578 0.000118133280 -2653.88000938610 -0.000664200315 -2653.88006579437 -0.000056408277 -2653.88007087484 -0.000005080468 -2653.88007218532 -0.000001310483 -2653.88007222484 -0.000000039518 -2653.88007223676 -0.000000011922 -2653.88007223697 -0.000000000209 -2653.88007223708 -0.000000000111 -2653.88007223708 0.000000000004 -2653.88007223727 -0.000000000192 -2653.88007224 13 2.645853158906e+03 -1.173183761468e+04 3.697121998077e+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. PT28237.800S Sun Jul 25 04:18:35 2021 GINC-CIBELES03 PAULAPLA 25-Jul-2021 0 Single Point imibenconazole_trans CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8800722 RMSD=3.292e-09 Dipole=1.2065647,1.001731,-2.5735657 Quadrupole=3.2012299,-10.5246895,7.3234596,-2.0723321,-4.4236766,-8.0864071 PG=C01[X(C17H13Cl3N4S1)] 0 -0.3859922966 -1.3263760145 1.0058617064 0 -4.7469333604 -1.4367972147 1.8811435171 0 3.254104316 -4.8992010514 -0.8482736305 0 -0.0459123645 2.9410934045 -1.0262080053 0 2.2012356454 2.5808136434 0.9370051395 0 0.4771134592 0.3515989397 -1.3417963216 0 1.5584945071 2.2982413477 2.1033085425 0 2.3172286381 4.4293845219 2.1067246305 0 2.2411109014 1.6235058518 -0.1526300702 0 -1.6315521346 2.3116249025 -1.7209458554 0 0.9008933543 1.4497153408 -0.8612630955 0 -2.4060689249 1.3923182357 -0.8089773518 0 -2.8863940828 0.1765173598 -1.3006506017 0 -2.6758474373 1.7338678457 0.519429263 0 1.1848482463 -0.8526913018 -1.1853162249 0 -3.6166532478 -0.6903200364 -0.4911867308 0 -3.3952418092 0.8768645527 1.3479950845 0 2.6346482169 3.8537079024 0.955614638 0 0.8455313456 -1.7607655579 -0.1708323195 0 2.1805182247 -1.2284859579 -2.0953809449 0 -3.8524405544 -0.3300865271 0.8294784966 0 1.4721147173 -2.9976628101 -0.0573090192 0 2.8197036171 -2.4593506983 -2.0016807795 0 2.4549904818 -3.3307641609 -0.9809443306 0 1.6607728401 3.4346508694 2.768123198 0 2.5727319266 0.6620608147 0.2379036807 0 2.980443265 1.9719131506 -0.8762315152 0 -1.4251355239 1.8338320851 -2.6772228468 0 -2.1871561148 3.2329956338 -1.914186917 0 -2.6778803585 -0.1083773351 -2.3255677086 0 -2.3111068724 2.6710920152 0.9239841105 0 -3.9740796147 -1.6362043715 -0.8779541046 0 -3.5917440344 1.1431966841 2.3787426833 0 3.1660878073 4.3010725077 0.13043059 0 2.450795854 -0.5374486312 -2.8847262825 0 1.1975804657 -3.6783601286 0.7371061859 0 3.5896772802 -2.7310959101 -2.7120103662 0 1.255187224 3.5496276265 3.7610232761