Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization imibenconazole_cis CONF50 octanol EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564816/Gau-32699.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564816/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_cis CONF50 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7211 1.7326 1.7302 1.8135 1.7664 1.3346 1.4319 1.334 1.2558 1.3787 1.3068 1.3096 1.3481 1.5174 1.0901 1.0913 1.5014 1.0886 1.094 1.3903 1.391 1.3858 1.0828 1.3852 1.0834 1.3974 1.394 1.3847 1.0815 1.3847 1.0816 1.0784 1.3823 1.3847 1.0828 1.3857 1.0812 1.3851 1.0812 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 108.0086 120.9636 110.0245 128.5703 128.9432 102.4429 102.5314 112.0559 108.4567 109.3955 111.404 108.4931 106.8915 116.4021 110.305 101.8225 111.0552 110.0643 106.3824 132.914 108.9926 118.0492 122.7977 118.5436 118.6099 120.952 120.394 118.6539 121.1947 119.934 118.8711 118.9942 122.7709 117.9217 119.2584 120.0218 120.7192 119.0298 120.1417 120.8256 109.9912 123.0602 126.9461 118.9656 119.3437 121.6697 121.2553 119.4337 119.2987 119.5153 119.5286 120.9545 118.8352 120.2402 120.9232 119.2329 119.8765 120.8903 119.1562 119.7714 121.0723 114.9901 121.805 123.2033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49.8315 -77.8573 169.5173 23.1428 -154.3163 -174.2679 -1.2686 88.4863 -34.9036 -151.1511 -83.0914 153.5187 37.2711 1.5086 -179.0219 173.8265 -6.7039 8.5164 -174.2061 -132.8138 53.7507 0.6564 -178.9106 -1.0116 179.5446 0.2068 179.767 -157.9462 24.1621 -36.2307 145.8777 81.1679 -96.7238 34.4143 -148.1644 161.7341 -20.8447 -80.7264 96.6949 177.5364 -2.378 0.1167 -179.7976 -177.5384 2.6583 -0.0075 -179.8108 -0.0131 179.6828 179.9027 -0.4013 -0.2027 -179.5922 179.6027 0.2132 6.5609 -175.1178 -179.6847 -1.3634 174.3974 -4.3197 0.8954 -177.8217 179.3478 -0.2037 -0.3459 -179.8975 -179.2419 0.3096 0.1433 179.6948 179.2095 -0.3615 0.8945 -178.6765 0.0194 -179.8118 178.7383 -1.093 179.9464 0.07 -0.4857 179.638 179.6053 -0.519 -0.5652 179.3105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2814.2929914668 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= 1.25D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.87D-07 NBFU= 657 Berny optimization. local minimum Step number 22 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00244 0.00376 0.00967 0.01370 0.01751 0.01816 0.02084 0.02214 0.02235 0.02255 0.02262 0.02269 0.02279 0.02282 0.02283 0.02288 0.02298 0.02302 0.02382 0.02474 0.02514 0.02564 0.02653 0.02681 0.02983 0.03739 0.04615 0.05110 0.05755 0.06316 0.06724 0.06967 0.07385 0.09972 0.10311 0.11921 0.13404 0.14759 0.15773 0.15926 0.15991 0.15997 0.16005 0.16009 0.16016 0.16026 0.16199 0.17563 0.21167 0.22019 0.22247 0.22834 0.23096 0.23169 0.23494 0.23785 0.24412 0.24698 0.24916 0.24980 0.25018 0.25067 0.25321 0.25959 0.26520 0.27558 0.28186 0.29204 0.31223 0.32054 0.32390 0.32981 0.34380 0.34719 0.34904 0.35078 0.35362 0.35669 0.35683 0.35769 0.35813 0.35848 0.35893 0.35938 0.36188 0.36303 0.40979 0.43260 0.43359 0.43708 0.44399 0.46990 0.47478 0.47641 0.48023 0.48098 0.48314 0.48497 0.48624 0.49191 0.50288 0.53509 0.56487 0.62088 0.63978 0.80089 1.44889 -3.16454328e-09 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 3.31528 3.33976 3.33276 3.48424 3.39501 2.56861 2.73346 2.54095 2.38961 2.62820 2.49599 2.50263 2.57386 2.88600 2.06261 2.06425 2.85264 2.05663 2.06899 2.64148 2.64109 2.63128 2.04832 2.63074 2.04886 2.65492 2.65027 2.62792 2.04637 2.62538 2.04597 2.03888 2.62447 2.62515 2.04747 2.62673 2.04385 2.62834 2.04555 2.03975 1.87669 2.11184 1.91449 2.25002 2.24467 1.79128 1.79644 1.96386 1.89135 1.89488 1.93518 1.89532 1.88113 2.04149 1.91189 1.76268 1.93528 1.92510 1.87417 2.31200 1.90241 2.06835 2.14126 2.06927 2.07195 2.11106 2.09735 2.07476 2.11451 2.09157 2.07695 2.09153 2.13130 2.05418 2.07574 2.10316 2.10426 2.07318 2.10400 2.10583 1.92160 2.14327 2.21831 2.08804 2.06856 2.12610 2.11943 2.07360 2.09010 2.08176 2.08144 2.11991 2.06936 2.10048 2.11332 2.07646 2.10020 2.10652 2.07636 2.08651 2.12032 2.00074 2.12730 2.15513 0.87386 -1.34675 2.96296 0.44526 -2.66340 -3.04483 -0.01797 1.39288 -0.75331 -2.79195 -1.60973 2.52727 0.48863 0.02153 -3.12310 3.03665 -0.10797 0.17394 -3.00309 -2.35346 0.91013 0.00906 -3.12638 -0.01476 3.13003 0.00327 3.13860 -2.78299 0.38625 -0.66157 2.50767 1.40209 -1.71185 0.67343 -2.50912 2.88257 -0.29998 -1.32682 1.77382 3.10505 -0.04387 0.00447 3.13874 -3.10437 0.05611 -0.00208 -3.12478 -0.00104 3.13310 -3.13540 -0.00126 -0.00367 -3.12478 3.11918 -0.00193 0.11498 -3.06038 3.13989 -0.03547 3.04763 -0.08208 0.02555 -3.10415 3.12359 -0.00494 -0.01054 -3.13908 -3.12128 0.00726 -0.00019 3.12835 3.12826 -0.00520 0.02007 -3.11339 -0.00079 3.14082 3.12880 -0.01277 -3.13397 0.00621 -0.00057 3.13961 3.12450 -0.01568 -0.01712 3.12589 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00002 -0.00004 -0.00007 0.00024 -0.00003 0.00023 0.00023 0.00021 0.00056 0.00056 0.00054 0.00003 0.00002 -0.00027 -0.00028 0.00003 0.00006 -0.00000 -0.00005 0.00003 0.00003 -0.00002 -0.00000 -0.00001 -0.00002 -0.00015 -0.00017 -0.00016 -0.00018 -0.00014 -0.00017 0.00015 0.00017 0.00014 0.00017 0.00019 0.00021 0.00004 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00001 0.00000 0.00003 -0.00000 0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00003 3.31526 3.33975 3.33276 3.48427 3.39507 2.56862 2.73346 2.54097 2.38959 2.62819 2.49600 2.50263 2.57388 2.88601 2.06260 2.06426 2.85264 2.05663 2.06899 2.64149 2.64109 2.63128 2.04832 2.63075 2.04886 2.65494 2.65027 2.62792 2.04637 2.62538 2.04597 2.03888 2.62447 2.62514 2.04747 2.62673 2.04385 2.62834 2.04555 2.03974 1.87670 2.11186 1.91448 2.24998 2.24474 1.79129 1.79644 1.96386 1.89134 1.89488 1.93518 1.89531 1.88115 2.04149 1.91189 1.76265 1.93529 1.92510 1.87420 2.31199 1.90240 2.06837 2.14124 2.06929 2.07195 2.11106 2.09734 2.07476 2.11451 2.09157 2.07695 2.09152 2.13130 2.05419 2.07574 2.10316 2.10425 2.07318 2.10400 2.10582 1.92160 2.14326 2.21832 2.08805 2.06858 2.12608 2.11943 2.07360 2.09010 2.08177 2.08144 2.11991 2.06937 2.10047 2.11331 2.07646 2.10020 2.10652 2.07636 2.08651 2.12032 2.00073 2.12730 2.15513 0.87390 -1.34671 2.96297 0.44522 -2.66347 -3.04458 -0.01801 1.39310 -0.75308 -2.79174 -1.60917 2.52783 0.48917 0.02156 -3.12308 3.03639 -0.10825 0.17397 -3.00303 -2.35347 0.91008 0.00909 -3.12635 -0.01477 3.13003 0.00326 3.13858 -2.78314 0.38607 -0.66172 2.50749 1.40195 -1.71202 0.67358 -2.50895 2.88271 -0.29981 -1.32663 1.77403 3.10509 -0.04387 0.00449 3.13872 -3.10439 0.05610 -0.00207 -3.12478 -0.00106 3.13308 -3.13538 -0.00124 -0.00369 -3.12479 3.11916 -0.00193 0.11494 -3.06041 3.13990 -0.03546 3.04763 -0.08206 0.02551 -3.10418 3.12359 -0.00494 -0.01055 -3.13908 -3.12125 0.00728 -0.00018 3.12835 3.12829 -0.00520 0.02009 -3.11340 -0.00076 3.14082 3.12882 -0.01278 -3.13399 0.00619 -0.00057 3.13961 3.12449 -0.01568 -0.01709 3.12592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001203 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.177398e-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 1.7544 1.7673 1.7636 1.8438 1.7966 1.3593 1.4465 1.3446 1.2645 1.3908 1.3208 1.3243 1.362 1.5272 1.0915 1.0924 1.5096 1.0883 1.0949 1.3978 1.3976 1.3924 1.0839 1.3921 1.0842 1.4049 1.4025 1.3906 1.0829 1.3893 1.0827 1.0789 1.3888 1.3892 1.0835 1.39 1.0816 1.3909 1.0825 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 107.5265 120.9997 109.6919 128.9165 128.6104 102.633 102.9285 112.5208 108.3662 108.5686 110.8778 108.594 107.7807 116.969 109.5433 100.9939 110.8836 110.3002 107.3818 132.4676 109.0 118.5078 122.6852 118.5605 118.7138 120.9548 120.1691 118.8748 121.1525 119.8381 119.0006 119.8356 122.1145 117.6959 118.9311 120.5024 120.5651 118.7843 120.5503 120.6549 110.0993 122.8005 127.0999 119.636 118.52 121.8166 121.4342 118.8087 119.7536 119.2762 119.2576 121.4621 118.5655 120.3486 121.0842 118.9727 120.3325 120.6949 118.9667 119.548 121.4853 114.6339 121.885 123.4801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50.0685 -77.1632 169.7648 25.5114 -152.6016 -174.4557 -1.0298 79.806 -43.1615 -159.9669 -92.2305 144.802 27.9965 1.2334 -178.9404 173.9874 -6.1864 9.9661 -172.0643 -134.8436 52.1466 0.5192 -179.1284 -0.8455 179.3376 0.1873 179.8285 -159.4536 22.1303 -37.905 143.679 80.334 -98.0821 38.5845 -143.762 165.1591 -17.1874 -76.0214 101.6322 177.9065 -2.5135 0.2564 179.8364 -177.8676 3.2151 -0.1193 -179.0366 -0.0598 179.5132 -179.6452 -0.0721 -0.2104 -179.0369 178.7158 -0.1106 6.5878 -175.3469 179.9025 -2.0322 174.6161 -4.7026 1.4638 -177.8549 178.9688 -0.2833 -0.604 -179.8561 -178.836 0.4162 -0.0109 179.2414 179.2361 -0.2979 1.15 -178.3841 -0.0453 179.9559 179.2671 -0.7317 -179.5633 0.3559 -0.0328 179.8864 179.0204 -0.8984 -0.9808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0545370725 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.468914 0.000000 5.366810 7.413022 0.000000 5.089551 7.058439 7.139904 0.000000 4.795951 8.279539 8.431708 3.946665 0.000000 2.918779 6.471967 5.889274 2.778105 2.702729 0.000000 5.738408 9.474623 8.738760 4.566836 1.334603 3.427707 0.000000 5.135222 9.074438 8.928603 5.964020 2.165451 3.973972 2.239091 0.000000 4.726646 7.626918 8.220810 2.677142 1.431902 2.381502 2.407888 3.558149 0.000000 4.773665 6.010182 6.029253 1.813537 5.333022 3.321018 6.036339 7.123259 4.177391 0.000000 3.901409 6.832893 6.803064 1.766373 2.446338 1.255800 3.229491 4.285789 1.517382 2.896498 0.000000 3.882666 4.510170 5.870552 2.822177 5.578138 3.417210 6.509499 7.151457 4.515272 1.501410 3.298528 0.000000 3.863363 3.985098 6.985587 3.200205 5.369611 3.704730 6.488485 6.920411 4.280530 2.539366 3.447369 1.390258 0.000000 3.779516 3.982921 4.908232 4.042226 6.535464 4.080720 7.423415 7.859921 5.643864 2.486917 4.318452 1.390951 2.391552 0.000000 2.691599 6.199563 4.514640 3.337038 4.021407 1.378679 4.570366 5.009084 3.720574 3.185884 2.377869 3.206918 3.902633 3.422150 0.000000 3.757686 2.698720 7.269801 4.554585 6.163640 4.547888 7.370793 7.426707 5.251049 3.808811 4.532511 2.415592 1.385807 2.769249 4.644772 0.000000 3.674902 2.698876 5.289453 5.186728 7.211515 4.863982 8.213789 8.317957 6.421098 3.775135 5.232714 2.418564 2.774360 1.385204 4.248813 2.409850 0.000000 4.367341 8.013571 8.535638 4.938532 1.334013 3.114326 2.186329 1.309603 2.492353 6.081291 3.277347 6.031434 5.690249 6.832497 4.314066 6.212507 7.283097 0.000000 1.721138 5.330874 3.973845 4.457700 4.887476 2.391925 5.566599 5.498040 4.705293 3.950034 3.488101 3.450490 4.027646 3.209828 1.397431 4.358754 3.614132 4.833311 0.000000 3.976176 7.163378 3.984230 3.547801 4.827612 2.434037 5.076476 5.884550 4.481103 3.252308 3.084692 3.730194 4.743147 3.822677 1.393997 5.629698 4.875554 5.336069 2.391739 0.000000 3.654066 1.732551 6.505109 5.380625 7.032709 5.053629 8.177155 8.105048 6.238116 4.277729 5.308166 2.777674 2.390339 2.386998 4.782363 1.384730 1.384702 6.987777 4.162699 5.673621 0.000000 2.684201 5.570070 2.692534 5.456654 6.198326 3.668458 6.761702 6.683715 6.024848 4.616243 4.723238 4.118247 4.912137 3.425497 2.427343 5.115963 3.702791 6.137434 1.382321 2.776637 4.568422 0.000000 4.488428 7.360264 2.700373 4.739102 6.148942 3.694416 6.357575 7.003577 5.850148 4.035048 4.431484 4.362266 5.523751 4.014825 2.421510 6.247713 4.955127 6.541418 2.767360 1.384709 5.992590 2.412442 0.000000 3.967625 6.624729 1.730186 5.559392 6.723980 4.159500 7.088936 7.343969 6.493731 4.639215 5.088979 4.519059 5.582808 3.817706 2.784478 6.009152 4.406254 6.872783 2.382971 2.389415 5.487590 1.385684 1.385116 0.000000 5.859613 9.853929 9.012851 5.703563 2.059236 4.057290 1.306798 1.348083 3.433676 7.031231 4.183289 7.339566 7.274022 8.123773 5.086893 7.992029 8.780356 2.073282 5.858829 5.685156 8.707644 7.001542 6.851103 7.426722 0.000000 5.764638 8.480944 8.872908 2.699150 2.055996 3.224840 2.551000 4.189617 1.090141 4.443026 2.167533 5.052661 4.884453 6.269586 4.467997 5.978803 7.164812 3.300518 5.590851 4.981041 7.025319 6.853634 6.362318 7.168349 3.768375 0.000000 4.700249 7.105553 8.711858 3.045613 2.068630 2.930953 3.253954 3.939601 1.091328 4.377949 2.131656 4.442358 3.876837 5.623226 4.240500 4.701859 6.232781 2.708284 5.007158 5.175728 5.824557 6.362797 6.498685 6.992563 4.105922 1.752360 0.000000 4.883696 6.463576 5.179784 2.417461 5.672124 3.418242 6.207080 7.323380 4.685357 1.088594 3.261286 2.147944 3.413454 2.596899 2.910824 4.554183 3.975739 6.414017 3.710619 2.556158 4.763708 4.133912 3.133593 3.872723 7.148037 4.954427 5.075056 0.000000 5.788324 6.448161 6.762206 2.301889 6.140770 4.356949 6.817771 8.044482 4.875159 1.093990 3.765864 2.139642 2.991731 3.049632 4.270256 4.237817 4.279801 6.972298 5.011196 4.206139 4.746624 5.586836 4.877271 5.514702 7.894058 4.958853 5.000222 1.747467 0.000000 4.435236 4.827567 7.827451 2.833008 4.904145 3.757603 6.042274 6.620603 3.692935 2.771242 3.179346 2.151434 1.082837 3.380273 4.291610 2.128880 3.857062 5.342553 4.659461 5.132320 3.365129 5.698010 6.098794 6.330730 6.911839 4.172800 3.153939 3.786926 3.094260 0.000000 4.299605 4.829867 4.118085 4.345091 6.985970 4.391373 7.724729 8.281439 6.146791 2.676593 4.705910 2.147636 3.377666 1.083369 3.470121 3.852562 2.131118 7.352773 3.324908 3.483175 3.364648 3.196485 3.366689 3.208725 8.430106 6.707057 6.292248 2.344521 3.188286 4.283558 0.000000 4.265479 2.849980 8.260489 5.156031 6.342932 5.135333 7.622108 7.526250 5.477283 4.679576 5.039340 3.392827 2.142406 3.850753 5.435963 1.081518 3.391495 6.286865 5.150748 6.518131 2.148769 5.996403 7.219016 6.975860 8.191992 6.200537 4.743164 5.508802 5.048478 2.446210 4.934070 0.000000 4.132502 2.852158 4.893852 6.125770 8.070637 5.624643 9.023758 9.031385 7.367107 4.629705 6.126718 3.395883 3.855889 2.143162 4.822359 3.392238 1.081556 8.074386 3.992560 5.325160 2.149888 3.708814 5.129871 4.350505 9.517571 8.133666 7.229350 4.642502 5.110708 4.938606 2.451430 4.288666 0.000000 3.836478 7.185676 8.533111 5.090325 2.124206 3.249059 3.211972 2.139133 2.825778 6.037239 3.475926 5.731773 5.206352 6.484492 4.386206 5.525702 6.754599 1.078440 4.655674 5.588327 6.302203 5.979208 6.735189 6.889290 3.131597 3.771678 2.657649 6.468670 6.926866 4.905908 7.124106 5.489539 7.546937 0.000000 4.835352 7.977633 4.835059 3.193672 4.646764 2.682253 4.703177 5.899365 4.242880 3.276685 2.962274 4.133776 5.123669 4.481676 2.144584 6.185022 5.662273 5.389347 3.376390 1.082814 6.403146 3.859227 2.134804 3.368733 5.466752 4.519536 5.072821 2.593333 4.099993 5.324674 4.148039 7.032992 6.197505 5.801318 0.000000 2.827560 5.213598 2.844720 6.369509 6.960564 4.531707 7.593241 7.263703 6.836237 5.439265 5.605093 4.715160 5.369531 3.835288 3.403899 5.299174 3.725610 6.737944 2.141293 3.857772 4.531054 1.081179 3.394654 2.151477 7.727364 7.727691 7.065262 5.031557 6.368398 6.237987 3.685569 6.120229 3.487710 6.453513 4.940398 0.000000 5.569619 8.276388 2.857579 5.256227 6.879476 4.568960 6.939466 7.774848 6.561488 4.554379 5.166067 5.101342 6.348616 4.756016 3.396744 7.147555 5.769538 7.379341 3.848528 2.139634 6.885823 3.394543 1.081218 2.150655 7.476482 6.941352 7.284071 3.531098 5.242314 6.887808 3.958992 8.144599 5.884475 7.662172 2.453262 4.292078 0.000000 6.727654 10.846336 9.487814 6.557525 3.099611 4.941500 2.087619 2.138829 4.419878 7.889409 5.107693 8.279585 8.293234 9.019548 5.843789 9.030507 9.708837 3.114461 6.620917 6.282928 9.702205 7.662355 7.364296 7.983173 1.078981 4.623055 5.144500 7.915419 8.743952 7.947481 9.247756 9.256382 10.403814 4.144108 6.000022 8.391138 7.893259 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1991717 0.1320087 0.1077381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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1.527206 2.936364 0.000000 3.971103 4.551370 6.030466 2.864049 5.631182 3.478484 6.515546 7.259427 4.554365 1.509554 3.347744 0.000000 4.111357 4.024213 7.225129 3.267349 5.482949 3.855590 6.576924 7.076154 4.377097 2.551784 3.562960 1.397811 0.000000 3.720391 4.021682 5.074200 4.067527 6.525895 4.065616 7.343101 7.903565 5.634434 2.499871 4.313165 1.397606 2.405062 0.000000 2.736646 6.364030 4.557863 3.360360 4.062090 1.390784 4.456608 5.156412 3.749433 3.226158 2.393372 3.308480 4.092940 3.449623 0.000000 4.027500 2.731488 7.581492 4.619445 6.254366 4.688259 7.435161 7.553962 5.330663 3.827867 4.631729 2.427948 1.392415 2.785659 4.843980 0.000000 3.628333 2.730126 5.552309 5.222157 7.195900 4.866747 8.128610 8.343094 6.413684 3.794328 5.237781 2.429890 2.789552 1.392130 4.312553 2.425023 0.000000 4.616987 8.093599 8.828545 5.048370 1.344611 3.289147 2.210713 1.324333 2.518707 6.217772 3.386967 6.159077 5.856981 6.910796 4.525427 6.354643 7.347695 0.000000 1.754373 5.550648 4.011273 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3.409611 2.154565 3.868535 5.667958 1.082892 3.404920 6.454802 5.462678 6.737875 2.153619 6.335403 7.477906 7.280209 8.332107 6.310846 4.847118 5.535913 5.045249 2.465541 4.952572 0.000000 3.975189 2.870735 5.164489 6.155299 8.016973 5.586831 8.886776 9.010429 7.332738 4.654166 6.105707 3.410959 3.872160 2.154637 4.840409 3.405511 1.082681 8.103244 3.986742 5.441298 2.153176 3.800559 5.324036 4.540790 9.405596 8.121188 7.183678 4.654029 5.179764 4.955987 2.468149 4.298143 0.000000 4.283904 7.342380 9.004421 5.226077 2.131628 3.532036 3.237184 2.154470 2.848236 6.223964 3.638214 5.924790 5.420840 6.652852 4.736313 5.724501 6.914284 1.078928 5.078216 5.915662 6.470528 6.424665 7.108093 7.309713 3.159941 3.746061 2.606075 6.680217 7.079893 5.135794 7.265945 5.696783 7.681035 0.000000 4.881568 8.149822 4.876129 3.155870 4.647730 2.675130 4.568133 6.034829 4.205959 3.332974 2.931203 4.239918 5.257490 4.579887 2.145994 6.334960 5.782162 5.549834 3.384203 1.083473 6.540586 3.873300 2.144201 3.378956 5.447074 4.443958 5.045700 2.667022 4.134552 5.449707 4.204913 7.194540 6.310046 6.055457 0.000000 2.838837 5.564058 2.869593 6.411848 7.033621 4.566111 7.479082 7.443971 6.910411 5.464656 5.650846 4.835405 5.619007 3.883218 3.418289 5.621962 3.873548 7.004700 2.148589 3.871478 4.816695 1.081558 3.408325 2.157371 7.686144 7.776763 7.179827 4.977786 6.400223 6.498817 3.563850 6.493939 3.561231 6.919061 4.954843 0.000000 5.617366 8.571730 2.877217 5.236485 6.910442 4.589799 6.796040 7.954836 6.562644 4.610061 5.169428 5.251058 6.534924 4.930324 3.413936 7.379473 5.994003 7.601611 3.863123 2.149490 7.127953 3.406391 1.082459 2.154822 7.449001 6.896734 7.305207 3.576411 5.278391 7.048166 4.089111 8.387601 6.119345 8.020120 2.473561 4.302943 0.000000 6.646634 10.804942 9.372656 6.619180 3.133461 4.885742 2.101375 2.154579 4.466276 7.933307 5.108745 8.299108 8.392821 8.939759 5.753333 9.098068 9.611670 3.143275 6.504804 6.188942 9.669678 7.530039 7.247899 7.847922 1.079387 4.697943 5.195087 7.935931 8.798863 8.132556 9.100761 9.382090 10.241357 4.173367 5.929916 8.250272 7.785248 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1852201 0.1319555 0.1044931 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 670 670 670 670 670 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.6571230087 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 -0.0469957378 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2821.1519861334 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 -0.0584901499 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2776.6035766176 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 -0.0527900884 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2824.9583197675 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 -0.0581514384 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2770.3365651734 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 -0.0526333164 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2770.0005377748 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 -0.0526766808 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2793.4795881215 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 -0.0543486003 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.6596079492 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 -0.0523177576 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.5500970428 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 -0.0529009098 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2772.9122117902 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 -0.0529157203 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2776.7575238585 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 -0.0530791942 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2776.1465486000 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 -0.0530531943 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.8089595848 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 -0.0530332377 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.6729448044 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 -0.0530226534 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.5123949717 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 -0.0530119798 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.4491839904 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 -0.0530083398 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.4332592347 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 -0.0530078679 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.4487580932 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 -0.0530097382 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.4809852962 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 -0.0530123735 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.4886908153 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 -0.0530127686 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.4966889975 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 -0.0530131990 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.36D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.83D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 670 668 668 670 670 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.21377766791 -2653.41953295417 -0.205755286270 -2653.74345704523 -0.323924091058 -2653.77874037801 -0.035283332779 -2653.80197545753 -0.023235079515 -2653.80260975019 -0.000634292664 -2653.80272699106 -0.000117240868 -2653.80273481981 -0.000007828752 -2653.80273556215 -0.000000742340 -2653.80273575865 -0.000000196497 -2653.80273576726 -0.000000008611 -2653.80273576913 -0.000000001873 -2653.80273576902 0.000000000116 -2653.80273576910 -0.000000000086 -2653.80273576900 0.000000000106 -2653.80273576955 -0.000000000553 -2653.80273577 16 2.647036672307e+03 -1.188964162858e+04 3.774572166322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -6.89556621e-01 -7.10467934e-01 2.54775454e+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 0.005234442 0.001028060 0.014724613 0.006801424 0.008632257 0.010254410 -0.000489400 0.013483785 -0.006758404 0.001266387 -0.010811386 -0.007196491 0.012103860 -0.001163778 0.000729974 -0.004755249 0.003882024 0.005691795 -0.007148058 -0.008900041 -0.014947717 -0.009293259 0.005511034 0.011397860 0.006435022 -0.005308043 -0.001494597 0.001753570 0.003875711 -0.005408642 0.001189421 -0.006037657 -0.000163420 0.000244400 -0.000025880 -0.001790029 0.000738369 -0.004657967 0.001371232 -0.000654077 0.002637331 -0.004497888 -0.000591336 0.000848222 -0.001699683 0.001930428 -0.003314875 0.003719452 0.000046862 0.004715796 -0.001919023 0.013392911 0.004569346 0.008817583 -0.003030020 0.002067298 -0.006345966 -0.002650427 -0.002532978 -0.004272677 -0.003211028 -0.004099011 -0.004994472 0.001116907 0.004599946 0.002540778 -0.001866596 -0.001797976 -0.004347916 0.000558546 -0.006660723 0.003718433 -0.018629813 -0.001004472 0.001256725 -0.000872133 -0.000461899 -0.000610386 0.000586521 0.000750679 0.001295952 -0.000659115 0.000459310 0.000633732 0.000851320 -0.001059286 -0.000176209 -0.000320831 -0.000591759 0.000097958 -0.001041248 0.000062598 -0.000438391 0.000597284 0.000176315 0.001185121 0.000217803 0.001105252 0.000494390 0.000582390 -0.000017422 -0.000423606 0.000243863 -0.001035082 0.000460500 0.000175127 0.000436549 0.000310663 -0.000285848 0.000744078 -0.001007806 -0.000568418 -0.000105358 -0.000207851 0.018629813 0.005002453 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80763617783 -2653.80763703739 -0.000000859563 -2653.80763704315 -0.000000005762 -2653.80763704755 -0.000000004397 -2653.80763704869 -0.000000001137 -2653.80763704872 -0.000000000030 -2653.80763704890 -0.000000000182 -2653.80763704869 0.000000000209 -2653.80763705 8 2.646233491409e+03 -1.181151130729e+04 3.736034469461e+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) PT256425.800S Fri Jul 23 04:53:22 2021 -5.79205628e-01 -6.27348721e-01 2.63814030e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.807637 6.58E-9 5.471E-6 -9.6183909,5.6828802,3.9355106,-10.5954347,5.772317,-0.3168095 C01 [X(C17H13Cl3N4S1)] 1.655332 -1.145367 -1.9070501 -0.000002649 0.000002581 -0.000005795 -0.000000962 0.000001649 -0.000004479 0.000003610 -0.000005592 -0.000009659 0.000007953 -0.000008340 -0.000003432 -0.000004385 -0.000011642 0.000000562 0.000015433 0.000000579 -0.000009306 0.000000673 0.000002054 0.000002891 0.000002359 0.000008515 0.000004468 0.000000731 -0.000001503 0.000001565 0.000001628 -0.000002803 0.000000069 -0.000017063 0.000008334 0.000017135 -0.000001656 0.000001092 0.000001053 0.000002269 -0.000002589 0.000003051 0.000000839 -0.000002134 -0.000002323 -0.000004731 -0.000010756 -0.000001121 -0.000002544 -0.000001488 0.000001302 0.000000611 -0.000002263 -0.000002620 -0.000005707 0.000016891 0.000011219 0.000004195 0.000007647 0.000003893 0.000002238 -0.000001543 -0.000004914 0.000001600 0.000005205 0.000001538 0.000002970 -0.000002376 -0.000007873 0.000000770 -0.000005498 -0.000005798 0.000001032 -0.000002538 -0.000006677 -0.000008944 0.000009134 0.000000235 -0.000002877 0.000005105 0.000006407 -0.000003253 0.000006268 0.000007094 0.000001544 -0.000003968 0.000000776 0.000000639 -0.000007582 0.000006195 -0.000001731 -0.000000672 0.000004379 0.000001611 -0.000005668 -0.000002359 -0.000000983 0.000002667 0.000003538 0.000002606 -0.000001047 -0.000003691 -0.000002672 0.000004982 0.000003034 0.000001129 -0.000004081 0.000000777 0.000001978 0.000001226 -0.000008887 0.000003474 -0.000005463 -0.000004717 -0.000001734 0.000005617 0.000002471 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-DEPAZ09 PAULAPLA Optimization imibenconazole_cis CONF50 octanol EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF50/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 1.7544 1.7673 1.7636 1.8438 1.7966 1.3593 1.4465 1.3446 1.2645 1.3908 1.3208 1.3243 1.362 1.5272 1.0915 1.0924 1.5096 1.0883 1.0949 1.3978 1.3976 1.3924 1.0839 1.3921 1.0842 1.4049 1.4025 1.3906 1.0829 1.3893 1.0827 1.0789 1.3888 1.3892 1.0835 1.39 1.0816 1.3909 1.0825 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 107.5265 120.9997 109.6919 128.9165 128.6104 102.633 102.9285 112.5208 108.3662 108.5686 110.8778 108.594 107.7807 116.969 109.5433 100.9939 110.8836 110.3002 107.3818 132.4676 109.0 118.5078 122.6852 118.5605 118.7138 120.9548 120.1691 118.8748 121.1525 119.8381 119.0006 119.8356 122.1145 117.6959 118.9311 120.5024 120.5651 118.7843 120.5503 120.6549 110.0993 122.8005 127.0999 119.636 118.52 121.8166 121.4342 118.8087 119.7536 119.2762 119.2576 121.4621 118.5655 120.3486 121.0842 118.9727 120.3325 120.6949 118.9667 119.548 121.4853 114.6339 121.885 123.4801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 50.0685 -77.1632 169.7648 25.5114 -152.6016 -174.4557 -1.0298 79.806 -43.1615 -159.9669 -92.2305 144.802 27.9965 1.2334 -178.9404 173.9874 -6.1864 9.9661 -172.0643 -134.8436 52.1466 0.5192 -179.1284 -0.8455 179.3376 0.1873 179.8285 -159.4536 22.1303 -37.905 143.679 80.334 -98.0821 38.5845 -143.762 165.1591 -17.1874 -76.0214 101.6322 177.9065 -2.5135 0.2564 179.8364 -177.8676 3.2151 -0.1193 -179.0366 -0.0598 179.5132 -179.6452 -0.0721 -0.2104 -179.0369 178.7158 -0.1106 6.5878 -175.3469 179.9025 -2.0322 174.6161 -4.7026 1.4638 -177.8549 178.9688 -0.2833 -0.604 -179.8561 -178.836 0.4162 -0.0109 179.2414 179.2361 -0.2979 1.15 -178.3841 -0.0453 179.9559 179.2671 -0.7317 -179.5633 0.3559 -0.0328 179.8864 179.0204 -0.8984 -0.9808 179.1004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00150 0.00215 0.00381 0.00724 0.00837 0.01145 0.01557 0.01702 0.01721 0.01736 0.01766 0.01900 0.02016 0.02193 0.02252 0.02313 0.02443 0.02535 0.02616 0.02664 0.02706 0.02855 0.02931 0.02964 0.02982 0.03193 0.03676 0.04114 0.04783 0.05066 0.05305 0.05793 0.06710 0.07295 0.08978 0.09213 0.10180 0.10843 0.11274 0.11285 0.11568 0.11668 0.11671 0.11915 0.12182 0.12514 0.12689 0.13004 0.13480 0.15206 0.15362 0.15595 0.15884 0.16968 0.17869 0.17940 0.18525 0.19145 0.19187 0.19534 0.20258 0.20899 0.21843 0.22052 0.23082 0.23790 0.24973 0.24989 0.25150 0.25460 0.25761 0.27162 0.29261 0.31608 0.31884 0.32582 0.33209 0.33798 0.33841 0.34774 0.35277 0.35554 0.35749 0.35995 0.36116 0.36149 0.36165 0.36373 0.36909 0.37201 0.37626 0.37897 0.40281 0.41312 0.41786 0.42442 0.44230 0.45038 0.46045 0.46376 0.46485 0.47170 0.49614 0.50575 0.50864 0.55308 0.71772 1.40940 Angle between quadratic step and forces= 72.61 degrees. 1 2 0.00031390 0.00000008 0.00000004 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 3.31528 3.33976 3.33276 3.48424 3.39501 2.56861 2.73346 2.54095 2.38961 2.62820 2.49599 2.50263 2.57386 2.88600 2.06261 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0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00005 -0.00007 -0.00008 -0.00006 -0.00000 0.00043 -0.00006 0.00015 0.00019 0.00013 0.00075 0.00078 0.00073 0.00007 0.00000 -0.00046 -0.00054 0.00020 0.00014 -0.00022 -0.00022 0.00003 0.00006 -0.00005 0.00002 0.00002 -0.00002 -0.00013 -0.00008 -0.00015 -0.00010 -0.00011 -0.00006 0.00015 0.00010 0.00016 0.00012 0.00018 0.00014 -0.00003 -0.00004 0.00001 -0.00000 0.00005 0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00004 0.00002 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00006 0.00003 0.00004 0.00002 0.00003 0.00002 -0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 3.31527 3.33975 3.33276 3.48427 3.39508 2.56862 2.73347 2.54098 2.38958 2.62816 2.49599 2.50261 2.57388 2.88601 2.06260 2.06425 2.85265 2.05663 2.06899 2.64149 2.64109 2.63128 2.04832 2.63075 2.04886 2.65495 2.65027 2.62793 2.04637 2.62538 2.04597 2.03888 2.62446 2.62514 2.04747 2.62673 2.04385 2.62834 2.04555 2.03974 1.87665 2.11185 1.91447 2.24996 2.24477 1.79129 1.79645 1.96384 1.89135 1.89488 1.93516 1.89531 1.88117 2.04150 1.91190 1.76265 1.93529 1.92509 1.87419 2.31194 1.90243 2.06838 2.14124 2.06929 2.07195 2.11106 2.09734 2.07477 2.11451 2.09156 2.07696 2.09152 2.13131 2.05419 2.07574 2.10317 2.10425 2.07318 2.10401 2.10581 1.92160 2.14326 2.21832 2.08804 2.06858 2.12609 2.11943 2.07359 2.09011 2.08176 2.08144 2.11991 2.06936 2.10049 2.11331 2.07646 2.10021 2.10652 2.07636 2.08650 2.12032 2.00073 2.12730 2.15513 0.87381 -1.34682 2.96287 0.44520 -2.66340 -3.04439 -0.01803 1.39303 -0.75312 -2.79182 -1.60898 2.52805 0.48936 0.02160 -3.12310 3.03619 -0.10851 0.17414 -3.00295 -2.35368 0.90991 0.00909 -3.12632 -0.01481 3.13006 0.00328 3.13858 -2.78312 0.38617 -0.66172 2.50757 1.40198 -1.71191 0.67357 -2.50901 2.88273 -0.29986 -1.32664 1.77396 3.10502 -0.04391 0.00448 3.13874 -3.10433 0.05616 -0.00207 -3.12477 -0.00107 3.13310 -3.13541 -0.00125 -0.00368 -3.12480 3.11917 -0.00195 0.11494 -3.06040 3.13985 -0.03549 3.04761 -0.08206 0.02553 -3.10414 3.12363 -0.00492 -0.01053 -3.13908 -3.12130 0.00726 -0.00020 3.12836 3.12832 -0.00517 0.02011 -3.11337 -0.00076 3.14084 3.12880 -0.01279 -3.13399 0.00619 -0.00057 3.13961 3.12448 -0.01569 -0.01712 3.12589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001834 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.710716e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.4966889975 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 -0.0530131990 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.598520 0.000000 5.418834 7.810104 0.000000 5.198349 7.135397 7.163886 0.000000 4.902454 8.309296 8.514305 4.003735 0.000000 2.985498 6.559998 5.945467 2.809695 2.734476 0.000000 5.700499 9.457086 8.623927 4.601299 1.359252 3.338754 0.000000 5.283324 9.120101 9.156331 6.072171 2.187628 4.089943 2.258185 0.000000 4.855852 7.669168 8.284496 2.710447 1.446483 2.403087 2.442362 3.596207 0.000000 4.829635 6.059800 6.075934 1.843781 5.396417 3.358104 6.056371 7.248009 4.219166 0.000000 3.996227 6.899455 6.851959 1.796561 2.473239 1.264529 3.197958 4.371149 1.527206 2.936364 0.000000 3.971103 4.551370 6.030466 2.864049 5.631182 3.478484 6.515546 7.259427 4.554365 1.509554 3.347744 0.000000 4.111357 4.024213 7.225129 3.267349 5.482949 3.855590 6.576924 7.076154 4.377097 2.551784 3.562960 1.397811 0.000000 3.720391 4.021682 5.074200 4.067527 6.525895 4.065616 7.343101 7.903565 5.634434 2.499871 4.313165 1.397606 2.405062 0.000000 2.736646 6.364030 4.557863 3.360360 4.062090 1.390784 4.456608 5.156412 3.749433 3.226158 2.393372 3.308480 4.092940 3.449623 0.000000 4.027500 2.731488 7.581492 4.619445 6.254366 4.688259 7.435161 7.553962 5.330663 3.827867 4.631729 2.427948 1.392415 2.785659 4.843980 0.000000 3.628333 2.730126 5.552309 5.222157 7.195900 4.866747 8.128610 8.343094 6.413684 3.794328 5.237781 2.429890 2.789552 1.392130 4.312553 2.425023 0.000000 4.616987 8.093599 8.828545 5.048370 1.344611 3.289147 2.210713 1.324333 2.518707 6.217772 3.386967 6.159077 5.856981 6.910796 4.525427 6.354643 7.347695 0.000000 1.754373 5.550648 4.011273 4.502958 4.949347 2.419157 5.459027 5.656758 4.768554 3.983966 3.528136 3.560928 4.262827 3.221567 1.404925 4.626218 3.684058 5.076049 0.000000 4.025635 7.375100 4.020565 3.540863 4.854233 2.444386 4.942183 6.041018 4.482565 3.308336 3.083033 3.859121 4.923079 3.926326 1.402461 5.831013 5.013070 5.539156 2.402555 0.000000 3.776455 1.767326 6.825878 5.426225 7.056438 5.120273 8.152573 8.164522 6.263180 4.292590 5.351897 2.784186 2.397106 2.393892 4.920233 1.390633 1.389291 7.076261 4.354166 5.850396 0.000000 2.708004 5.879001 2.723407 5.491159 6.263117 3.699973 6.641510 6.862887 6.085703 4.648406 4.761736 4.248136 5.154847 3.493564 2.441295 5.415770 3.856329 6.396855 1.388808 2.789954 4.830181 0.000000 4.534950 7.644981 2.732068 4.729021 6.183483 3.713271 6.213591 7.179519 5.860608 4.083910 4.437774 4.509126 5.723304 4.164273 2.434909 6.489837 5.157344 6.769179 2.780710 1.389167 6.229888 2.426115 0.000000 3.998546 6.949933 1.763623 5.564544 6.771917 4.181985 6.947895 7.527451 6.526172 4.671747 5.107626 4.659670 5.803663 3.946323 2.794370 6.287360 4.614803 7.122404 2.388940 2.395013 5.757287 1.390004 1.390857 0.000000 5.853326 9.847697 9.000831 5.777540 2.092231 4.044719 1.320821 1.362029 3.479437 7.097799 4.205857 7.385753 7.392079 8.083045 5.061218 8.080492 8.724803 2.101456 5.823456 5.658764 8.707293 6.962951 6.817277 7.385146 0.000000 5.886445 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6.498817 3.563850 6.493939 3.561231 6.919061 4.954843 0.000000 5.617366 8.571730 2.877217 5.236485 6.910442 4.589799 6.796040 7.954836 6.562644 4.610061 5.169428 5.251058 6.534924 4.930324 3.413936 7.379473 5.994003 7.601611 3.863123 2.149490 7.127953 3.406391 1.082459 2.154822 7.449001 6.896734 7.305207 3.576411 5.278391 7.048166 4.089111 8.387601 6.119345 8.020120 2.473561 4.302943 0.000000 6.646634 10.804942 9.372656 6.619180 3.133461 4.885742 2.101375 2.154579 4.466276 7.933307 5.108745 8.299108 8.392821 8.939759 5.753333 9.098068 9.611670 3.143275 6.504804 6.188942 9.669678 7.530039 7.247899 7.847922 1.079387 4.697943 5.195087 7.935931 8.798863 8.132556 9.100761 9.382090 10.241357 4.173367 5.929916 8.250272 7.785248 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1852201 0.1319555 0.1044931 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= 1.36D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.83D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 670 667 667 670 670 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80763704893 -2653.80763704875 0.000000000181 -2653.80763705 2 2.646233491341e+03 -1.181151130748e+04 3.736034469712e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 780000000 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= 5.80D-14 1.00D-09 XBig12= 3.20D+02 5.72D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 7.94D+01 9.98D-01. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 7.08D-01 5.94D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 3.82D-03 4.47D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.22D-05 1.95D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 2.41D-08 1.34D-05. 64 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 4.07D-11 3.41D-07. 4 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 6.03D-14 1.99D-08. 2 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 7.79D-17 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 754 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.289 -35.642 395.619 49.044 26.524 368.627 434.890 -46.022 458.076 64.408 39.293 454.193 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT120681.700S Fri Jul 23 06:59:11 2021 -5.79205565e-01 -6.27349023e-01 2.63814046e+00 3.87288991e+02 -3.56421845e+01 3.95618553e+02 4.90439097e+01 2.65242894e+01 3.68627229e+02 -2.5538 -0.0006 0.0007 0.0013 7.6363 8.8502 14.1402 21.0744 29.1460 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 14.1046 20.9216 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-0.000002671 0.000004984 0.000003037 0.000001129 -0.000004084 0.000000776 0.000001978 0.000001226 -0.000008887 0.000003474 -0.000005464 -0.000004718 -0.000001739 0.000005617 0.000002472 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_cis CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.4966889975 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 -0.0530131990 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.598520 0.000000 5.418834 7.810104 0.000000 5.198349 7.135397 7.163886 0.000000 4.902454 8.309296 8.514305 4.003735 0.000000 2.985498 6.559998 5.945467 2.809695 2.734476 0.000000 5.700499 9.457086 8.623927 4.601299 1.359252 3.338754 0.000000 5.283324 9.120101 9.156331 6.072171 2.187628 4.089943 2.258185 0.000000 4.855852 7.669168 8.284496 2.710447 1.446483 2.403087 2.442362 3.596207 0.000000 4.829635 6.059800 6.075934 1.843781 5.396417 3.358104 6.056371 7.248009 4.219166 0.000000 3.996227 6.899455 6.851959 1.796561 2.473239 1.264529 3.197958 4.371149 1.527206 2.936364 0.000000 3.971103 4.551370 6.030466 2.864049 5.631182 3.478484 6.515546 7.259427 4.554365 1.509554 3.347744 0.000000 4.111357 4.024213 7.225129 3.267349 5.482949 3.855590 6.576924 7.076154 4.377097 2.551784 3.562960 1.397811 0.000000 3.720391 4.021682 5.074200 4.067527 6.525895 4.065616 7.343101 7.903565 5.634434 2.499871 4.313165 1.397606 2.405062 0.000000 2.736646 6.364030 4.557863 3.360360 4.062090 1.390784 4.456608 5.156412 3.749433 3.226158 2.393372 3.308480 4.092940 3.449623 0.000000 4.027500 2.731488 7.581492 4.619445 6.254366 4.688259 7.435161 7.553962 5.330663 3.827867 4.631729 2.427948 1.392415 2.785659 4.843980 0.000000 3.628333 2.730126 5.552309 5.222157 7.195900 4.866747 8.128610 8.343094 6.413684 3.794328 5.237781 2.429890 2.789552 1.392130 4.312553 2.425023 0.000000 4.616987 8.093599 8.828545 5.048370 1.344611 3.289147 2.210713 1.324333 2.518707 6.217772 3.386967 6.159077 5.856981 6.910796 4.525427 6.354643 7.347695 0.000000 1.754373 5.550648 4.011273 4.502958 4.949347 2.419157 5.459027 5.656758 4.768554 3.983966 3.528136 3.560928 4.262827 3.221567 1.404925 4.626218 3.684058 5.076049 0.000000 4.025635 7.375100 4.020565 3.540863 4.854233 2.444386 4.942183 6.041018 4.482565 3.308336 3.083033 3.859121 4.923079 3.926326 1.402461 5.831013 5.013070 5.539156 2.402555 0.000000 3.776455 1.767326 6.825878 5.426225 7.056438 5.120273 8.152573 8.164522 6.263180 4.292590 5.351897 2.784186 2.397106 2.393892 4.920233 1.390633 1.389291 7.076261 4.354166 5.850396 0.000000 2.708004 5.879001 2.723407 5.491159 6.263117 3.699973 6.641510 6.862887 6.085703 4.648406 4.761736 4.248136 5.154847 3.493564 2.441295 5.415770 3.856329 6.396855 1.388808 2.789954 4.830181 0.000000 4.534950 7.644981 2.732068 4.729021 6.183483 3.713271 6.213591 7.179519 5.860608 4.083910 4.437774 4.509126 5.723304 4.164273 2.434909 6.489837 5.157344 6.769179 2.780710 1.389167 6.229888 2.426115 0.000000 3.998546 6.949933 1.763623 5.564544 6.771917 4.181985 6.947895 7.527451 6.526172 4.671747 5.107626 4.659670 5.803663 3.946323 2.794370 6.287360 4.614803 7.122404 2.388940 2.395013 5.757287 1.390004 1.390857 0.000000 5.853326 9.847697 9.000831 5.777540 2.092231 4.044719 1.320821 1.362029 3.479437 7.097799 4.205857 7.385753 7.392079 8.083045 5.061218 8.080492 8.724803 2.101456 5.823456 5.658764 8.707293 6.962951 6.817277 7.385146 0.000000 5.886445 8.534793 8.895814 2.728963 2.068475 3.232632 2.621489 4.215374 1.091486 4.491960 2.170669 5.098879 4.975740 6.276676 4.474286 6.056876 7.174307 3.298838 5.632968 4.947649 7.059681 6.887135 6.332250 7.164930 3.830528 0.000000 4.865873 7.131367 8.807793 3.069283 2.071683 2.962409 3.304338 3.946530 1.092356 4.401367 2.142306 4.461814 3.952911 5.600743 4.287984 4.762850 6.211569 2.686631 5.101830 5.194573 5.832803 6.458256 6.532266 7.055057 4.148868 1.764305 0.000000 4.868755 6.506913 5.170956 2.434436 5.726774 3.424859 6.197912 7.455098 4.714819 1.088320 3.280606 2.152781 3.430119 2.595884 2.904449 4.574600 3.983495 6.562078 3.674565 2.591695 4.773516 4.092770 3.151642 3.847634 7.198557 4.991414 5.086550 0.000000 5.858282 6.509273 6.798228 2.316938 6.199131 4.390835 6.849381 8.157887 4.911758 1.094865 3.800099 2.150418 2.974384 3.100132 4.305555 4.240103 4.330291 7.089156 5.049609 4.245392 4.770521 5.621048 4.910771 5.540754 7.965220 5.004207 5.020281 1.759289 0.000000 4.746698 4.869440 8.050510 2.914760 5.082563 3.958673 6.214848 6.830613 3.852324 2.778229 3.347705 2.156764 1.083926 3.392771 4.503835 2.138075 3.873408 5.552440 4.917825 5.308430 3.375397 5.946525 6.281376 6.540465 7.107075 4.314952 3.301480 3.803059 3.046708 0.000000 4.119937 4.869210 4.181728 4.348841 6.931237 4.304626 7.581717 8.281798 6.099200 2.687270 4.653804 2.153299 3.390848 1.084211 3.393601 3.869736 2.139410 7.395337 3.189719 3.510182 3.373683 3.101146 3.439176 3.216971 8.330122 6.681185 6.237943 2.333765 3.261970 4.294785 0.000000 4.614069 2.870958 8.600370 5.235546 6.475681 5.316736 7.744261 7.687599 5.595065 4.703996 5.171540 3.409611 2.154565 3.868535 5.667958 1.082892 3.404920 6.454802 5.462678 6.737875 2.153619 6.335403 7.477906 7.280209 8.332107 6.310846 4.847118 5.535913 5.045249 2.465541 4.952572 0.000000 3.975189 2.870735 5.164489 6.155299 8.016973 5.586831 8.886776 9.010429 7.332738 4.654166 6.105707 3.410959 3.872160 2.154637 4.840409 3.405511 1.082681 8.103244 3.986742 5.441298 2.153176 3.800559 5.324036 4.540790 9.405596 8.121188 7.183678 4.654029 5.179764 4.955987 2.468149 4.298143 0.000000 4.283904 7.342380 9.004421 5.226077 2.131628 3.532036 3.237184 2.154470 2.848236 6.223964 3.638214 5.924790 5.420840 6.652852 4.736313 5.724501 6.914284 1.078928 5.078216 5.915662 6.470528 6.424665 7.108093 7.309713 3.159941 3.746061 2.606075 6.680217 7.079893 5.135794 7.265945 5.696783 7.681035 0.000000 4.881568 8.149822 4.876129 3.155870 4.647730 2.675130 4.568133 6.034829 4.205959 3.332974 2.931203 4.239918 5.257490 4.579887 2.145994 6.334960 5.782162 5.549834 3.384203 1.083473 6.540586 3.873300 2.144201 3.378956 5.447074 4.443958 5.045700 2.667022 4.134552 5.449707 4.204913 7.194540 6.310046 6.055457 0.000000 2.838837 5.564058 2.869593 6.411848 7.033621 4.566111 7.479082 7.443971 6.910411 5.464656 5.650846 4.835405 5.619007 3.883218 3.418289 5.621962 3.873548 7.004700 2.148589 3.871478 4.816695 1.081558 3.408325 2.157371 7.686144 7.776763 7.179827 4.977786 6.400223 6.498817 3.563850 6.493939 3.561231 6.919061 4.954843 0.000000 5.617366 8.571730 2.877217 5.236485 6.910442 4.589799 6.796040 7.954836 6.562644 4.610061 5.169428 5.251058 6.534924 4.930324 3.413936 7.379473 5.994003 7.601611 3.863123 2.149490 7.127953 3.406391 1.082459 2.154822 7.449001 6.896734 7.305207 3.576411 5.278391 7.048166 4.089111 8.387601 6.119345 8.020120 2.473561 4.302943 0.000000 6.646634 10.804942 9.372656 6.619180 3.133461 4.885742 2.101375 2.154579 4.466276 7.933307 5.108745 8.299108 8.392821 8.939759 5.753333 9.098068 9.611670 3.143275 6.504804 6.188942 9.669678 7.530039 7.247899 7.847922 1.079387 4.697943 5.195087 7.935931 8.798863 8.132556 9.100761 9.382090 10.241357 4.173367 5.929916 8.250272 7.785248 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1852201 0.1319555 0.1044931 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= 1.36D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.83D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 670 669 669 670 670 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80763704879 -2653.80763705 1 2.646233491363e+03 -1.181151130723e+04 3.736034469444e+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. PT1127.300S Fri Jul 23 07:00:26 2021 GINC-DEPAZ09 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_cis CONF50 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.807637 RMSD=2.706e-09 Dipole=1.6553324,-1.1453673,-1.9070504 Quadrupole=-9.6183925,5.6828842,3.9355083,-10.5954357,5.7723218,-0.3168085 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.2770029401 1.3167843226 1.6721481631 0 4.2352933854 2.0917414355 2.1022789883 0 -1.5032723758 4.1589930789 -2.7755336904 0 0.4133515906 -2.6463756099 -1.6202071724 0 -2.1188610394 -3.2199312641 1.4275503486 0 -1.1563661381 -1.0471653581 0.0747559653 0 -3.356764001 -3.4179833941 0.9022521041 0 -3.5056387127 -2.6427822621 3.0179784169 0 -0.931501641 -3.3775456336 0.616594315 0 1.3695406531 -1.1564681027 -2.1353827224 0 -0.6575810878 -2.1591448253 -0.2625103138 0 2.0688387032 -0.3810981665 -1.0451816478 0 2.6987748019 -1.0017178626 0.0373552913 0 2.12909696 1.0113457246 -1.1489683596 0 -1.1711657001 0.1485365028 -0.6354260357 0 3.3705247837 -0.2532434964 1.0003490881 0 2.7983798163 1.7761402116 -0.1975613586 0 -2.2290942017 -2.7439576525 2.6802576003 0 -0.8549888316 1.3524289438 0.0161026423 0 -1.6315435053 0.2245155891 -1.9579904296 0 3.4087353287 1.1308035269 0.8706783661 0 -0.9487523004 2.5796656441 -0.6272367485 0 -1.7438772459 1.4421509485 -2.6171795123 0 -1.3912691534 2.6074083327 -1.9446278998 0 -4.1520973054 -3.064434156 1.8957383211 0 -1.0466140065 -4.2772747245 0.009488151 0 -0.0757884642 -3.5289605327 1.2784624965 0 0.7333587314 -0.5029938549 -2.7292547933 0 2.103247119 -1.6035964868 -2.8139692809 0 2.6645990553 -2.0799961264 0.142440507 0 1.6336338381 1.5128403108 -1.9726993998 0 3.8493321747 -0.7410615418 1.8402495606 0 2.8257757869 2.8553951289 -0.2791518549 0 -1.3732928733 -2.495933621 3.2886771833 0 -1.9140319671 -0.6899240662 -2.4658422274 0 -0.6744848357 3.4896448584 -0.1110175382 0 -2.1006726611 1.4800241202 -3.6384434584 0 -5.2269499092 -3.1167519904 1.8118890096 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_cis CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.4966889975 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 -0.0530131990 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.598520 0.000000 5.418834 7.810104 0.000000 5.198349 7.135397 7.163886 0.000000 4.902454 8.309296 8.514305 4.003735 0.000000 2.985498 6.559998 5.945467 2.809695 2.734476 0.000000 5.700499 9.457086 8.623927 4.601299 1.359252 3.338754 0.000000 5.283324 9.120101 9.156331 6.072171 2.187628 4.089943 2.258185 0.000000 4.855852 7.669168 8.284496 2.710447 1.446483 2.403087 2.442362 3.596207 0.000000 4.829635 6.059800 6.075934 1.843781 5.396417 3.358104 6.056371 7.248009 4.219166 0.000000 3.996227 6.899455 6.851959 1.796561 2.473239 1.264529 3.197958 4.371149 1.527206 2.936364 0.000000 3.971103 4.551370 6.030466 2.864049 5.631182 3.478484 6.515546 7.259427 4.554365 1.509554 3.347744 0.000000 4.111357 4.024213 7.225129 3.267349 5.482949 3.855590 6.576924 7.076154 4.377097 2.551784 3.562960 1.397811 0.000000 3.720391 4.021682 5.074200 4.067527 6.525895 4.065616 7.343101 7.903565 5.634434 2.499871 4.313165 1.397606 2.405062 0.000000 2.736646 6.364030 4.557863 3.360360 4.062090 1.390784 4.456608 5.156412 3.749433 3.226158 2.393372 3.308480 4.092940 3.449623 0.000000 4.027500 2.731488 7.581492 4.619445 6.254366 4.688259 7.435161 7.553962 5.330663 3.827867 4.631729 2.427948 1.392415 2.785659 4.843980 0.000000 3.628333 2.730126 5.552309 5.222157 7.195900 4.866747 8.128610 8.343094 6.413684 3.794328 5.237781 2.429890 2.789552 1.392130 4.312553 2.425023 0.000000 4.616987 8.093599 8.828545 5.048370 1.344611 3.289147 2.210713 1.324333 2.518707 6.217772 3.386967 6.159077 5.856981 6.910796 4.525427 6.354643 7.347695 0.000000 1.754373 5.550648 4.011273 4.502958 4.949347 2.419157 5.459027 5.656758 4.768554 3.983966 3.528136 3.560928 4.262827 3.221567 1.404925 4.626218 3.684058 5.076049 0.000000 4.025635 7.375100 4.020565 3.540863 4.854233 2.444386 4.942183 6.041018 4.482565 3.308336 3.083033 3.859121 4.923079 3.926326 1.402461 5.831013 5.013070 5.539156 2.402555 0.000000 3.776455 1.767326 6.825878 5.426225 7.056438 5.120273 8.152573 8.164522 6.263180 4.292590 5.351897 2.784186 2.397106 2.393892 4.920233 1.390633 1.389291 7.076261 4.354166 5.850396 0.000000 2.708004 5.879001 2.723407 5.491159 6.263117 3.699973 6.641510 6.862887 6.085703 4.648406 4.761736 4.248136 5.154847 3.493564 2.441295 5.415770 3.856329 6.396855 1.388808 2.789954 4.830181 0.000000 4.534950 7.644981 2.732068 4.729021 6.183483 3.713271 6.213591 7.179519 5.860608 4.083910 4.437774 4.509126 5.723304 4.164273 2.434909 6.489837 5.157344 6.769179 2.780710 1.389167 6.229888 2.426115 0.000000 3.998546 6.949933 1.763623 5.564544 6.771917 4.181985 6.947895 7.527451 6.526172 4.671747 5.107626 4.659670 5.803663 3.946323 2.794370 6.287360 4.614803 7.122404 2.388940 2.395013 5.757287 1.390004 1.390857 0.000000 5.853326 9.847697 9.000831 5.777540 2.092231 4.044719 1.320821 1.362029 3.479437 7.097799 4.205857 7.385753 7.392079 8.083045 5.061218 8.080492 8.724803 2.101456 5.823456 5.658764 8.707293 6.962951 6.817277 7.385146 0.000000 5.886445 8.534793 8.895814 2.728963 2.068475 3.232632 2.621489 4.215374 1.091486 4.491960 2.170669 5.098879 4.975740 6.276676 4.474286 6.056876 7.174307 3.298838 5.632968 4.947649 7.059681 6.887135 6.332250 7.164930 3.830528 0.000000 4.865873 7.131367 8.807793 3.069283 2.071683 2.962409 3.304338 3.946530 1.092356 4.401367 2.142306 4.461814 3.952911 5.600743 4.287984 4.762850 6.211569 2.686631 5.101830 5.194573 5.832803 6.458256 6.532266 7.055057 4.148868 1.764305 0.000000 4.868755 6.506913 5.170956 2.434436 5.726774 3.424859 6.197912 7.455098 4.714819 1.088320 3.280606 2.152781 3.430119 2.595884 2.904449 4.574600 3.983495 6.562078 3.674565 2.591695 4.773516 4.092770 3.151642 3.847634 7.198557 4.991414 5.086550 0.000000 5.858282 6.509273 6.798228 2.316938 6.199131 4.390835 6.849381 8.157887 4.911758 1.094865 3.800099 2.150418 2.974384 3.100132 4.305555 4.240103 4.330291 7.089156 5.049609 4.245392 4.770521 5.621048 4.910771 5.540754 7.965220 5.004207 5.020281 1.759289 0.000000 4.746698 4.869440 8.050510 2.914760 5.082563 3.958673 6.214848 6.830613 3.852324 2.778229 3.347705 2.156764 1.083926 3.392771 4.503835 2.138075 3.873408 5.552440 4.917825 5.308430 3.375397 5.946525 6.281376 6.540465 7.107075 4.314952 3.301480 3.803059 3.046708 0.000000 4.119937 4.869210 4.181728 4.348841 6.931237 4.304626 7.581717 8.281798 6.099200 2.687270 4.653804 2.153299 3.390848 1.084211 3.393601 3.869736 2.139410 7.395337 3.189719 3.510182 3.373683 3.101146 3.439176 3.216971 8.330122 6.681185 6.237943 2.333765 3.261970 4.294785 0.000000 4.614069 2.870958 8.600370 5.235546 6.475681 5.316736 7.744261 7.687599 5.595065 4.703996 5.171540 3.409611 2.154565 3.868535 5.667958 1.082892 3.404920 6.454802 5.462678 6.737875 2.153619 6.335403 7.477906 7.280209 8.332107 6.310846 4.847118 5.535913 5.045249 2.465541 4.952572 0.000000 3.975189 2.870735 5.164489 6.155299 8.016973 5.586831 8.886776 9.010429 7.332738 4.654166 6.105707 3.410959 3.872160 2.154637 4.840409 3.405511 1.082681 8.103244 3.986742 5.441298 2.153176 3.800559 5.324036 4.540790 9.405596 8.121188 7.183678 4.654029 5.179764 4.955987 2.468149 4.298143 0.000000 4.283904 7.342380 9.004421 5.226077 2.131628 3.532036 3.237184 2.154470 2.848236 6.223964 3.638214 5.924790 5.420840 6.652852 4.736313 5.724501 6.914284 1.078928 5.078216 5.915662 6.470528 6.424665 7.108093 7.309713 3.159941 3.746061 2.606075 6.680217 7.079893 5.135794 7.265945 5.696783 7.681035 0.000000 4.881568 8.149822 4.876129 3.155870 4.647730 2.675130 4.568133 6.034829 4.205959 3.332974 2.931203 4.239918 5.257490 4.579887 2.145994 6.334960 5.782162 5.549834 3.384203 1.083473 6.540586 3.873300 2.144201 3.378956 5.447074 4.443958 5.045700 2.667022 4.134552 5.449707 4.204913 7.194540 6.310046 6.055457 0.000000 2.838837 5.564058 2.869593 6.411848 7.033621 4.566111 7.479082 7.443971 6.910411 5.464656 5.650846 4.835405 5.619007 3.883218 3.418289 5.621962 3.873548 7.004700 2.148589 3.871478 4.816695 1.081558 3.408325 2.157371 7.686144 7.776763 7.179827 4.977786 6.400223 6.498817 3.563850 6.493939 3.561231 6.919061 4.954843 0.000000 5.617366 8.571730 2.877217 5.236485 6.910442 4.589799 6.796040 7.954836 6.562644 4.610061 5.169428 5.251058 6.534924 4.930324 3.413936 7.379473 5.994003 7.601611 3.863123 2.149490 7.127953 3.406391 1.082459 2.154822 7.449001 6.896734 7.305207 3.576411 5.278391 7.048166 4.089111 8.387601 6.119345 8.020120 2.473561 4.302943 0.000000 6.646634 10.804942 9.372656 6.619180 3.133461 4.885742 2.101375 2.154579 4.466276 7.933307 5.108745 8.299108 8.392821 8.939759 5.753333 9.098068 9.611670 3.143275 6.504804 6.188942 9.669678 7.530039 7.247899 7.847922 1.079387 4.697943 5.195087 7.935931 8.798863 8.132556 9.100761 9.382090 10.241357 4.173367 5.929916 8.250272 7.785248 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1852201 0.1319555 0.1044931 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= 1.36D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.83D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 670 669 669 670 670 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80763704879 -2653.80763705 1 2.646233491363e+03 -1.181151130723e+04 3.736034469444e+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 3.9350 315.08 0.1773 0.000 105 106 0.67981 -2653.66302807 2 Singlet-A 4.4010 281.72 0.0218 0.000 102 106 0.20028 104 106 0.56598 105 107 -0.32425 3 Singlet-A 4.5347 273.41 0.0192 0.000 101 106 0.13540 102 106 -0.14768 103 106 -0.30979 104 106 0.32022 105 107 0.47753 105 108 0.11033 4 Singlet-A 4.7433 261.39 0.0318 0.000 102 106 -0.22998 103 106 0.52440 104 106 0.23534 105 107 0.18815 105 108 -0.23604 5 Singlet-A 4.8373 256.31 0.0136 0.000 101 106 0.16061 103 106 0.19050 104 109 -0.15773 105 108 0.56296 105 109 0.20575 6 Singlet-A 4.9310 251.44 0.0254 0.000 102 106 0.14821 103 106 -0.13603 105 108 -0.19818 105 109 0.62896 7 Singlet-A 4.9820 248.87 0.0220 0.000 101 106 0.26286 102 106 0.46445 103 106 0.14972 104 107 0.15000 104 108 -0.16174 104 109 -0.20696 105 107 0.18102 105 109 -0.18031 8 Singlet-A 5.0886 243.65 0.0685 0.000 102 106 -0.26860 103 106 -0.13275 104 107 0.50248 104 109 -0.15028 105 107 -0.19122 105 108 -0.17196 9 Singlet-A 5.2030 238.30 0.0163 0.000 100 106 0.11428 101 106 -0.22967 102 106 0.19467 103 106 0.11082 103 107 -0.12460 104 107 0.40156 104 108 0.23732 104 109 0.26556 105 108 0.12728 105 111 -0.11970 10 Singlet-A 5.2065 238.13 0.0095 0.000 101 106 0.10074 104 107 0.11733 105 110 -0.17806 105 111 0.52847 105 112 0.34375 PT56456.300S Fri Jul 23 07:59:28 2021 GINC-DEPAZ09 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF50 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.807637 RMSD=3.366e-09 PG=C01[X(C17H13Cl3N4S1)] 0 -0.2770029401 1.3167843226 1.6721481631 0 4.2352933854 2.0917414355 2.1022789883 0 -1.5032723758 4.1589930789 -2.7755336904 0 0.4133515906 -2.6463756099 -1.6202071724 0 -2.1188610394 -3.2199312641 1.4275503486 0 -1.1563661381 -1.0471653581 0.0747559653 0 -3.356764001 -3.4179833941 0.9022521041 0 -3.5056387127 -2.6427822621 3.0179784169 0 -0.931501641 -3.3775456336 0.616594315 0 1.3695406531 -1.1564681027 -2.1353827224 0 -0.6575810878 -2.1591448253 -0.2625103138 0 2.0688387032 -0.3810981665 -1.0451816478 0 2.6987748019 -1.0017178626 0.0373552913 0 2.12909696 1.0113457246 -1.1489683596 0 -1.1711657001 0.1485365028 -0.6354260357 0 3.3705247837 -0.2532434964 1.0003490881 0 2.7983798163 1.7761402116 -0.1975613586 0 -2.2290942017 -2.7439576525 2.6802576003 0 -0.8549888316 1.3524289438 0.0161026423 0 -1.6315435053 0.2245155891 -1.9579904296 0 3.4087353287 1.1308035269 0.8706783661 0 -0.9487523004 2.5796656441 -0.6272367485 0 -1.7438772459 1.4421509485 -2.6171795123 0 -1.3912691534 2.6074083327 -1.9446278998 0 -4.1520973054 -3.064434156 1.8957383211 0 -1.0466140065 -4.2772747245 0.009488151 0 -0.0757884642 -3.5289605327 1.2784624965 0 0.7333587314 -0.5029938549 -2.7292547933 0 2.103247119 -1.6035964868 -2.8139692809 0 2.6645990553 -2.0799961264 0.142440507 0 1.6336338381 1.5128403108 -1.9726993998 0 3.8493321747 -0.7410615418 1.8402495606 0 2.8257757869 2.8553951289 -0.2791518549 0 -1.3732928733 -2.495933621 3.2886771833 0 -1.9140319671 -0.6899240662 -2.4658422274 0 -0.6744848357 3.4896448584 -0.1110175382 0 -2.1006726611 1.4800241202 -3.6384434584 0 -5.2269499092 -3.1167519904 1.8118890096 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_cis CONF50 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2775.4966889975 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 -0.0530131990 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.598520 0.000000 5.418834 7.810104 0.000000 5.198349 7.135397 7.163886 0.000000 4.902454 8.309296 8.514305 4.003735 0.000000 2.985498 6.559998 5.945467 2.809695 2.734476 0.000000 5.700499 9.457086 8.623927 4.601299 1.359252 3.338754 0.000000 5.283324 9.120101 9.156331 6.072171 2.187628 4.089943 2.258185 0.000000 4.855852 7.669168 8.284496 2.710447 1.446483 2.403087 2.442362 3.596207 0.000000 4.829635 6.059800 6.075934 1.843781 5.396417 3.358104 6.056371 7.248009 4.219166 0.000000 3.996227 6.899455 6.851959 1.796561 2.473239 1.264529 3.197958 4.371149 1.527206 2.936364 0.000000 3.971103 4.551370 6.030466 2.864049 5.631182 3.478484 6.515546 7.259427 4.554365 1.509554 3.347744 0.000000 4.111357 4.024213 7.225129 3.267349 5.482949 3.855590 6.576924 7.076154 4.377097 2.551784 3.562960 1.397811 0.000000 3.720391 4.021682 5.074200 4.067527 6.525895 4.065616 7.343101 7.903565 5.634434 2.499871 4.313165 1.397606 2.405062 0.000000 2.736646 6.364030 4.557863 3.360360 4.062090 1.390784 4.456608 5.156412 3.749433 3.226158 2.393372 3.308480 4.092940 3.449623 0.000000 4.027500 2.731488 7.581492 4.619445 6.254366 4.688259 7.435161 7.553962 5.330663 3.827867 4.631729 2.427948 1.392415 2.785659 4.843980 0.000000 3.628333 2.730126 5.552309 5.222157 7.195900 4.866747 8.128610 8.343094 6.413684 3.794328 5.237781 2.429890 2.789552 1.392130 4.312553 2.425023 0.000000 4.616987 8.093599 8.828545 5.048370 1.344611 3.289147 2.210713 1.324333 2.518707 6.217772 3.386967 6.159077 5.856981 6.910796 4.525427 6.354643 7.347695 0.000000 1.754373 5.550648 4.011273 4.502958 4.949347 2.419157 5.459027 5.656758 4.768554 3.983966 3.528136 3.560928 4.262827 3.221567 1.404925 4.626218 3.684058 5.076049 0.000000 4.025635 7.375100 4.020565 3.540863 4.854233 2.444386 4.942183 6.041018 4.482565 3.308336 3.083033 3.859121 4.923079 3.926326 1.402461 5.831013 5.013070 5.539156 2.402555 0.000000 3.776455 1.767326 6.825878 5.426225 7.056438 5.120273 8.152573 8.164522 6.263180 4.292590 5.351897 2.784186 2.397106 2.393892 4.920233 1.390633 1.389291 7.076261 4.354166 5.850396 0.000000 2.708004 5.879001 2.723407 5.491159 6.263117 3.699973 6.641510 6.862887 6.085703 4.648406 4.761736 4.248136 5.154847 3.493564 2.441295 5.415770 3.856329 6.396855 1.388808 2.789954 4.830181 0.000000 4.534950 7.644981 2.732068 4.729021 6.183483 3.713271 6.213591 7.179519 5.860608 4.083910 4.437774 4.509126 5.723304 4.164273 2.434909 6.489837 5.157344 6.769179 2.780710 1.389167 6.229888 2.426115 0.000000 3.998546 6.949933 1.763623 5.564544 6.771917 4.181985 6.947895 7.527451 6.526172 4.671747 5.107626 4.659670 5.803663 3.946323 2.794370 6.287360 4.614803 7.122404 2.388940 2.395013 5.757287 1.390004 1.390857 0.000000 5.853326 9.847697 9.000831 5.777540 2.092231 4.044719 1.320821 1.362029 3.479437 7.097799 4.205857 7.385753 7.392079 8.083045 5.061218 8.080492 8.724803 2.101456 5.823456 5.658764 8.707293 6.962951 6.817277 7.385146 0.000000 5.886445 8.534793 8.895814 2.728963 2.068475 3.232632 2.621489 4.215374 1.091486 4.491960 2.170669 5.098879 4.975740 6.276676 4.474286 6.056876 7.174307 3.298838 5.632968 4.947649 7.059681 6.887135 6.332250 7.164930 3.830528 0.000000 4.865873 7.131367 8.807793 3.069283 2.071683 2.962409 3.304338 3.946530 1.092356 4.401367 2.142306 4.461814 3.952911 5.600743 4.287984 4.762850 6.211569 2.686631 5.101830 5.194573 5.832803 6.458256 6.532266 7.055057 4.148868 1.764305 0.000000 4.868755 6.506913 5.170956 2.434436 5.726774 3.424859 6.197912 7.455098 4.714819 1.088320 3.280606 2.152781 3.430119 2.595884 2.904449 4.574600 3.983495 6.562078 3.674565 2.591695 4.773516 4.092770 3.151642 3.847634 7.198557 4.991414 5.086550 0.000000 5.858282 6.509273 6.798228 2.316938 6.199131 4.390835 6.849381 8.157887 4.911758 1.094865 3.800099 2.150418 2.974384 3.100132 4.305555 4.240103 4.330291 7.089156 5.049609 4.245392 4.770521 5.621048 4.910771 5.540754 7.965220 5.004207 5.020281 1.759289 0.000000 4.746698 4.869440 8.050510 2.914760 5.082563 3.958673 6.214848 6.830613 3.852324 2.778229 3.347705 2.156764 1.083926 3.392771 4.503835 2.138075 3.873408 5.552440 4.917825 5.308430 3.375397 5.946525 6.281376 6.540465 7.107075 4.314952 3.301480 3.803059 3.046708 0.000000 4.119937 4.869210 4.181728 4.348841 6.931237 4.304626 7.581717 8.281798 6.099200 2.687270 4.653804 2.153299 3.390848 1.084211 3.393601 3.869736 2.139410 7.395337 3.189719 3.510182 3.373683 3.101146 3.439176 3.216971 8.330122 6.681185 6.237943 2.333765 3.261970 4.294785 0.000000 4.614069 2.870958 8.600370 5.235546 6.475681 5.316736 7.744261 7.687599 5.595065 4.703996 5.171540 3.409611 2.154565 3.868535 5.667958 1.082892 3.404920 6.454802 5.462678 6.737875 2.153619 6.335403 7.477906 7.280209 8.332107 6.310846 4.847118 5.535913 5.045249 2.465541 4.952572 0.000000 3.975189 2.870735 5.164489 6.155299 8.016973 5.586831 8.886776 9.010429 7.332738 4.654166 6.105707 3.410959 3.872160 2.154637 4.840409 3.405511 1.082681 8.103244 3.986742 5.441298 2.153176 3.800559 5.324036 4.540790 9.405596 8.121188 7.183678 4.654029 5.179764 4.955987 2.468149 4.298143 0.000000 4.283904 7.342380 9.004421 5.226077 2.131628 3.532036 3.237184 2.154470 2.848236 6.223964 3.638214 5.924790 5.420840 6.652852 4.736313 5.724501 6.914284 1.078928 5.078216 5.915662 6.470528 6.424665 7.108093 7.309713 3.159941 3.746061 2.606075 6.680217 7.079893 5.135794 7.265945 5.696783 7.681035 0.000000 4.881568 8.149822 4.876129 3.155870 4.647730 2.675130 4.568133 6.034829 4.205959 3.332974 2.931203 4.239918 5.257490 4.579887 2.145994 6.334960 5.782162 5.549834 3.384203 1.083473 6.540586 3.873300 2.144201 3.378956 5.447074 4.443958 5.045700 2.667022 4.134552 5.449707 4.204913 7.194540 6.310046 6.055457 0.000000 2.838837 5.564058 2.869593 6.411848 7.033621 4.566111 7.479082 7.443971 6.910411 5.464656 5.650846 4.835405 5.619007 3.883218 3.418289 5.621962 3.873548 7.004700 2.148589 3.871478 4.816695 1.081558 3.408325 2.157371 7.686144 7.776763 7.179827 4.977786 6.400223 6.498817 3.563850 6.493939 3.561231 6.919061 4.954843 0.000000 5.617366 8.571730 2.877217 5.236485 6.910442 4.589799 6.796040 7.954836 6.562644 4.610061 5.169428 5.251058 6.534924 4.930324 3.413936 7.379473 5.994003 7.601611 3.863123 2.149490 7.127953 3.406391 1.082459 2.154822 7.449001 6.896734 7.305207 3.576411 5.278391 7.048166 4.089111 8.387601 6.119345 8.020120 2.473561 4.302943 0.000000 6.646634 10.804942 9.372656 6.619180 3.133461 4.885742 2.101375 2.154579 4.466276 7.933307 5.108745 8.299108 8.392821 8.939759 5.753333 9.098068 9.611670 3.143275 6.504804 6.188942 9.669678 7.530039 7.247899 7.847922 1.079387 4.697943 5.195087 7.935931 8.798863 8.132556 9.100761 9.382090 10.241357 4.173367 5.929916 8.250272 7.785248 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1852201 0.1319555 0.1044931 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= 1.05D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.23D-07 NBFU= 1119 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= 1246 1245 1245 1245 1246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81148854033 -2653.89025717140 -0.078768631076 -2653.89012238940 0.000134782002 -2653.89081101863 -0.000688629227 -2653.89086117178 -0.000050153149 -2653.89086547659 -0.000004304814 -2653.89086632448 -0.000000847890 -2653.89086634423 -0.000000019745 -2653.89086635259 -0.000000008368 -2653.89086635306 -0.000000000462 -2653.89086635349 -0.000000000429 -2653.89086635348 0.000000000008 -2653.89086635 12 2.645865755476e+03 -1.181172034064e+04 3.736528009439e+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. PT50818.700S Fri Jul 23 08:52:29 2021 GINC-DEPAZ09 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF50 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8908664 RMSD=5.576e-09 Dipole=1.6363256,-1.1786393,-1.8885393 Quadrupole=-9.2709497,5.468253,3.8026967,-10.5244422,5.454619,-0.1349756 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.2770029401 1.3167843226 1.6721481631 0 4.2352933854 2.0917414355 2.1022789883 0 -1.5032723758 4.1589930789 -2.7755336904 0 0.4133515906 -2.6463756099 -1.6202071724 0 -2.1188610394 -3.2199312641 1.4275503486 0 -1.1563661381 -1.0471653581 0.0747559653 0 -3.356764001 -3.4179833941 0.9022521041 0 -3.5056387127 -2.6427822621 3.0179784169 0 -0.931501641 -3.3775456336 0.616594315 0 1.3695406531 -1.1564681027 -2.1353827224 0 -0.6575810878 -2.1591448253 -0.2625103138 0 2.0688387032 -0.3810981665 -1.0451816478 0 2.6987748019 -1.0017178626 0.0373552913 0 2.12909696 1.0113457246 -1.1489683596 0 -1.1711657001 0.1485365028 -0.6354260357 0 3.3705247837 -0.2532434964 1.0003490881 0 2.7983798163 1.7761402116 -0.1975613586 0 -2.2290942017 -2.7439576525 2.6802576003 0 -0.8549888316 1.3524289438 0.0161026423 0 -1.6315435053 0.2245155891 -1.9579904296 0 3.4087353287 1.1308035269 0.8706783661 0 -0.9487523004 2.5796656441 -0.6272367485 0 -1.7438772459 1.4421509485 -2.6171795123 0 -1.3912691534 2.6074083327 -1.9446278998 0 -4.1520973054 -3.064434156 1.8957383211 0 -1.0466140065 -4.2772747245 0.009488151 0 -0.0757884642 -3.5289605327 1.2784624965 0 0.7333587314 -0.5029938549 -2.7292547933 0 2.103247119 -1.6035964868 -2.8139692809 0 2.6645990553 -2.0799961264 0.142440507 0 1.6336338381 1.5128403108 -1.9726993998 0 3.8493321747 -0.7410615418 1.8402495606 0 2.8257757869 2.8553951289 -0.2791518549 0 -1.3732928733 -2.495933621 3.2886771833 0 -1.9140319671 -0.6899240662 -2.4658422274 0 -0.6744848357 3.4896448584 -0.1110175382 0 -2.1006726611 1.4800241202 -3.6384434584 0 -5.2269499092 -3.1167519904 1.8118890096