Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization imibenconazole_cis CONF134 water 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=Water) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564759/Gau-26323.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564759/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF134 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_cis CONF134 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7225 1.7332 1.7302 1.8106 1.7661 1.3359 1.4383 1.3338 1.2637 1.3822 1.3062 1.3087 1.3468 1.5159 1.0906 1.0874 1.5004 1.088 1.0941 1.3912 1.3898 1.3848 1.0825 1.386 1.0825 1.3972 1.3937 1.385 1.0813 1.3845 1.0812 1.0785 1.3821 1.3844 1.0827 1.3848 1.0808 1.3847 1.081 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 110.2978 121.2573 109.8685 128.6869 127.9512 102.0998 101.9469 112.7298 107.9856 109.7576 109.2948 108.9135 108.0509 117.4029 110.2967 101.1435 111.1395 109.7133 106.1486 134.0024 109.7152 116.2065 118.2044 123.0024 118.7375 121.1165 119.973 118.9089 120.8727 120.4342 118.6929 119.4093 122.3101 117.8641 119.0156 120.2021 120.7803 119.2514 120.027 120.7198 110.4522 122.7963 126.7483 119.3192 118.9892 121.6772 121.3081 119.3682 119.3145 119.4993 119.4961 121.0044 118.8194 120.2327 120.9444 119.1634 119.9048 120.9318 119.1155 119.76 121.1244 115.6236 121.4355 122.9387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52.4242 -76.2468 171.7231 12.8888 -163.7181 176.155 0.7183 -66.4728 172.6863 55.1205 108.0265 -12.8144 -130.3802 -1.0335 179.5887 -176.035 4.5872 6.846 -176.7143 -130.0535 57.5152 -0.1993 179.2814 0.8317 -179.8211 -0.3904 -179.8625 -42.1185 140.6012 77.9717 -99.3086 -164.1889 18.5308 -153.9306 28.819 -25.6608 157.0888 91.4239 -85.8265 -177.7672 2.6813 -0.397 -179.9485 177.4801 -2.7035 0.2436 -179.94 0.1513 -179.3426 179.7076 0.2136 0.1505 179.6631 -179.669 -0.1564 6.2403 -175.1569 179.0064 -2.3908 174.6374 -4.2547 2.0948 -176.7972 -179.6176 0.2559 -0.1266 179.7469 179.4682 -0.4053 -0.0409 -179.9144 179.6929 0.3599 1.0856 -178.2473 -0.5173 179.5942 178.3754 -1.5131 -179.2773 0.584 0.0507 179.912 178.9965 -0.8639 -1.1162 179.0234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2806.5156553789 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= 1.22D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 Berny optimization. local minimum Step number 32 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00417 0.00790 0.00961 0.01605 0.01685 0.01901 0.02076 0.02154 0.02210 0.02225 0.02251 0.02262 0.02272 0.02275 0.02285 0.02290 0.02292 0.02303 0.02307 0.02328 0.02403 0.02467 0.02613 0.02665 0.02842 0.03221 0.03639 0.04463 0.04973 0.05701 0.06527 0.06732 0.07493 0.10141 0.11499 0.12395 0.13630 0.15017 0.15796 0.15966 0.15976 0.15992 0.15999 0.16006 0.16023 0.16038 0.16092 0.18603 0.21041 0.21978 0.22277 0.22523 0.23091 0.23365 0.23785 0.23999 0.24285 0.24715 0.24760 0.24943 0.24981 0.25173 0.26062 0.26472 0.27162 0.27709 0.29683 0.30842 0.32150 0.32500 0.32969 0.33309 0.34383 0.34794 0.35192 0.35296 0.35718 0.35744 0.35837 0.35868 0.35893 0.35949 0.36123 0.36192 0.36442 0.38843 0.40169 0.42627 0.43439 0.43539 0.44579 0.45292 0.47225 0.47580 0.47811 0.47970 0.48243 0.48360 0.48455 0.48596 0.49417 0.53627 0.56511 0.61760 0.64651 0.81070 1.54775 -1.00800376e-08 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 3.31586 3.34192 3.33257 3.48091 3.39805 2.57539 2.74695 2.54113 2.40415 2.63892 2.49508 2.50435 2.57647 2.88161 2.06322 2.05661 2.85371 2.05578 2.06859 2.64230 2.64027 2.62999 2.04868 2.63258 2.04758 2.65211 2.64950 2.62614 2.04543 2.62616 2.04572 2.03821 2.62520 2.62458 2.04685 2.62539 2.04331 2.62830 2.04480 2.03839 1.87756 2.11927 1.91323 2.24800 2.21685 1.78861 1.79237 1.97829 1.87465 1.90444 1.89908 1.90322 1.90289 2.04506 1.91885 1.75714 1.93418 1.92107 1.87350 2.30298 1.94670 2.03262 2.06251 2.14765 2.07241 2.11445 2.08966 2.07885 2.11090 2.09847 2.07376 2.10050 2.12197 2.05410 2.07210 2.10460 2.10629 2.07495 2.10254 2.10564 1.92500 2.14122 2.21695 2.09118 2.06475 2.12666 2.12013 2.07306 2.09000 2.08006 2.08144 2.12156 2.06829 2.10059 2.11423 2.07509 2.10016 2.10793 2.07525 2.08647 2.12146 2.00550 2.12498 2.15269 0.87779 -1.35068 2.95988 0.45380 -2.63999 3.07969 0.01019 -1.20406 2.98082 0.92039 1.85037 -0.24794 -2.30836 -0.01223 3.13390 -3.07487 0.07125 0.14416 -3.04711 -2.30786 0.95996 -0.00516 3.13177 0.00837 -3.13800 -0.00183 -3.13867 -0.72760 2.45370 1.35677 -1.74511 -2.85273 0.32857 -2.59976 0.58019 -0.37872 2.80123 1.69099 -1.41225 -3.10439 0.06036 0.00054 -3.11789 3.10433 -0.04933 0.00130 3.13082 -0.00343 -3.12408 3.11514 -0.00550 -0.00020 3.13028 -3.12988 0.00060 0.11954 -3.05975 3.13971 -0.03958 3.04894 -0.09027 0.03036 -3.10885 -3.11984 0.00461 0.00078 3.12523 3.12161 -0.00282 -0.00885 -3.13328 3.12611 -0.00234 0.02166 -3.10678 -0.00379 3.13368 3.13541 -0.01031 -3.13280 0.00661 -0.00446 3.13495 3.12402 -0.01537 -0.01343 3.13036 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 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 0.00001 -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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00005 0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00008 -0.00008 -0.00006 0.00004 0.00003 -0.00013 0.00002 0.00011 0.00011 0.00012 -0.00007 -0.00007 -0.00007 -0.00004 0.00001 0.00012 0.00018 0.00008 0.00008 -0.00001 -0.00002 0.00000 -0.00003 0.00004 -0.00002 -0.00003 0.00000 -0.00013 -0.00013 -0.00014 -0.00014 -0.00013 -0.00014 -0.00021 -0.00025 -0.00025 -0.00029 -0.00024 -0.00028 -0.00008 -0.00005 -0.00004 -0.00002 0.00007 0.00005 0.00003 0.00001 0.00002 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00002 0.00003 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00003 0.00001 0.00005 0.00003 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00004 -0.00002 0.00001 3.31582 3.34188 3.33253 3.48094 3.39812 2.57536 2.74695 2.54113 2.40414 2.63893 2.49508 2.50434 2.57646 2.88158 2.06322 2.05660 2.85370 2.05578 2.06859 2.64231 2.64025 2.62999 2.04868 2.63257 2.04757 2.65212 2.64948 2.62616 2.04543 2.62614 2.04572 2.03821 2.62520 2.62459 2.04685 2.62539 2.04331 2.62830 2.04480 2.03839 1.87754 2.11925 1.91323 2.24801 2.21685 1.78861 1.79236 1.97825 1.87465 1.90446 1.89910 1.90324 1.90288 2.04508 1.91879 1.75716 1.93421 1.92107 1.87349 2.30293 1.94668 2.03270 2.06253 2.14764 2.07240 2.11444 2.08967 2.07885 2.11091 2.09847 2.07375 2.10044 2.12199 2.05413 2.07212 2.10460 2.10627 2.07496 2.10252 2.10565 1.92500 2.14122 2.21695 2.09120 2.06477 2.12663 2.12011 2.07308 2.08999 2.08010 2.08143 2.12154 2.06831 2.10058 2.11422 2.07510 2.10017 2.10792 2.07526 2.08647 2.12145 2.00550 2.12498 2.15270 0.87771 -1.35076 2.95982 0.45383 -2.63996 3.07957 0.01021 -1.20395 2.98093 0.92051 1.85030 -0.24801 -2.30843 -0.01227 3.13391 -3.07475 0.07143 0.14423 -3.04703 -2.30787 0.95994 -0.00515 3.13174 0.00842 -3.13801 -0.00186 -3.13866 -0.72773 2.45357 1.35663 -1.74525 -2.85287 0.32844 -2.59997 0.57994 -0.37897 2.80093 1.69075 -1.41253 -3.10446 0.06031 0.00050 -3.11791 3.10440 -0.04928 0.00133 3.13083 -0.00341 -3.12408 3.11514 -0.00553 -0.00019 3.13028 -3.12986 0.00061 0.11956 -3.05976 3.13974 -0.03959 3.04895 -0.09027 0.03036 -3.10886 -3.11981 0.00461 0.00083 3.12526 3.12157 -0.00284 -0.00888 -3.13329 3.12610 -0.00237 0.02169 -3.10678 -0.00380 3.13370 3.13539 -0.01029 -3.13281 0.00656 -0.00444 3.13493 3.12403 -0.01533 -0.01345 3.13037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000910 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.997851e-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 1.7547 1.7685 1.7635 1.842 1.7982 1.3628 1.4536 1.3447 1.2722 1.3965 1.3203 1.3252 1.3634 1.5249 1.0918 1.0883 1.5101 1.0879 1.0946 1.3982 1.3972 1.3917 1.0841 1.3931 1.0835 1.4034 1.4021 1.3897 1.0824 1.3897 1.0825 1.0786 1.3892 1.3889 1.0831 1.3893 1.0813 1.3908 1.0821 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 107.5764 121.4254 109.6199 128.801 127.0161 102.4796 102.695 113.3478 107.4093 109.1164 108.8095 109.0466 109.0276 117.1735 109.942 100.6768 110.8202 110.0694 107.3434 131.951 111.5377 116.4607 118.1728 123.0512 118.7404 121.149 119.7287 119.1093 120.9455 120.2336 118.8174 120.3495 121.5799 117.6914 118.7227 120.5849 120.6813 118.8856 120.4668 120.6445 110.2945 122.6831 127.0218 119.8156 118.3017 121.8486 121.4744 118.7775 119.7479 119.1786 119.2579 121.5563 118.5042 120.3551 121.1363 118.8938 120.3304 120.7753 118.9033 119.5458 121.5507 114.9067 121.7525 123.3403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50.2936 -77.388 169.5888 26.0006 -151.2601 176.4535 0.5838 -68.9874 170.7882 52.7347 106.0184 -14.206 -132.2595 -0.7005 179.5591 -176.1772 4.0824 8.2595 -174.5868 -132.2309 55.0019 -0.2955 179.4372 0.4797 -179.794 -0.1046 -179.8325 -41.6886 140.5868 77.7371 -99.9875 -163.4497 18.8257 -148.955 33.2426 -21.6991 160.4985 96.8863 -80.9161 -177.8682 3.4587 0.031 -178.6421 177.8653 -2.8265 0.0747 179.3829 -0.1967 -178.9963 178.4845 -0.3151 -0.0112 179.352 -179.329 0.0342 6.8493 -175.3107 179.8919 -2.268 174.6915 -5.1722 1.7396 -178.1242 -178.7537 0.2639 0.0448 179.0623 178.8552 -0.1616 -0.5069 -179.5236 179.1128 -0.1339 1.2413 -178.0055 -0.217 179.5468 179.6455 -0.5907 -179.496 0.3785 -0.2553 179.6192 178.9931 -0.8806 -0.7697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0560420836 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.554429 0.000000 5.361072 6.398930 0.000000 5.084026 7.081068 7.127560 0.000000 6.089995 9.140452 9.107088 2.892646 0.000000 2.938158 6.551547 5.892305 2.795874 3.505014 0.000000 6.743710 10.007088 9.123671 3.438731 1.335855 3.918218 0.000000 8.180317 10.801919 10.820232 4.107295 2.170617 5.559597 2.245388 0.000000 4.701806 7.964600 8.206796 2.687685 1.438297 2.363634 2.418083 3.570365 0.000000 4.914289 6.007567 5.912844 1.810567 4.676064 3.377434 5.104732 5.842862 4.244417 0.000000 3.906518 6.978203 6.793764 1.766141 2.460006 1.263661 3.060609 4.413977 1.515923 2.935299 0.000000 4.024848 4.508800 5.468201 2.833717 5.477062 3.489688 6.108253 6.890644 4.699934 1.500403 3.394534 0.000000 4.201119 3.983059 4.441069 4.071199 6.714892 4.265339 7.228163 8.174947 5.881074 2.481873 4.479561 1.391199 0.000000 3.705484 3.985439 6.410179 3.195559 5.409607 3.656421 6.297599 6.883706 4.485764 2.540501 3.491208 1.389758 2.392914 0.000000 2.697412 5.990173 4.513508 3.348459 4.734742 1.382230 4.988719 6.666992 3.707262 3.186143 2.378186 3.100272 3.441972 3.629584 0.000000 4.091784 2.699313 4.549493 5.215825 7.699506 5.033482 8.323296 9.265032 6.710218 3.770483 5.403102 2.417523 1.384830 2.775254 4.193782 0.000000 3.577995 2.698789 6.498267 4.560006 6.584261 4.526380 7.524375 8.140225 5.519728 3.808563 4.611449 2.414361 2.770005 1.385981 4.351284 2.410507 0.000000 7.069016 9.671331 10.148834 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4.683426 2.674103 4.422968 6.174590 4.255221 3.152558 2.976885 3.901596 4.226542 4.871637 2.143550 5.368646 5.894615 5.736291 3.374575 1.082709 6.092908 3.857661 2.134634 3.367520 5.401048 5.094346 4.483732 2.436871 4.024181 3.935297 5.105594 5.907612 6.742225 6.352367 0.000000 2.819911 4.509313 2.843161 6.348486 8.015745 4.538992 8.373469 9.991537 6.809351 5.455283 5.595192 4.536863 3.828442 4.897020 3.403019 3.495509 4.649286 9.054458 2.140668 3.856078 3.957864 1.080769 3.393827 2.150572 9.547722 7.049033 6.785800 5.231292 6.388787 4.006120 5.721658 3.428320 5.337248 9.207673 4.938424 0.000000 5.570450 7.560712 2.857698 5.284516 7.116637 4.567149 6.862286 8.564585 6.565002 4.377909 5.168269 4.692916 4.233338 5.890848 3.396715 5.129863 6.574892 8.133219 3.847945 2.139523 6.235088 3.393952 1.081030 2.150596 7.792228 7.292827 6.734499 3.401852 5.110121 3.493928 6.504284 5.209613 7.566038 8.677543 2.453619 4.291172 0.000000 8.782969 11.823921 10.635806 4.871328 3.094066 5.902203 2.082933 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3.411179 2.154402 3.872466 4.943411 1.082393 3.405633 9.149693 4.064443 5.544964 2.153577 3.845095 5.404725 4.591366 10.228444 7.241494 7.818371 4.657244 5.135568 2.469919 4.955831 0.000000 4.401498 2.871695 8.487773 5.214764 6.547619 5.224244 7.753903 8.016105 5.485483 4.708107 5.095639 3.408898 3.868558 2.154526 5.560286 3.405561 1.082549 6.756020 5.311081 6.664240 2.153330 6.187890 7.397378 7.166955 8.491116 4.734389 6.038102 5.527452 5.082016 4.952413 2.464334 4.298325 0.000000 7.225215 8.838272 10.525090 3.655860 2.130240 5.002552 3.238771 2.154273 2.847819 5.260509 3.817286 5.727791 7.102309 5.176426 6.194794 7.877110 6.180370 1.078572 7.215398 6.726235 7.458932 8.474273 8.058430 8.825948 3.158141 2.523296 3.667684 6.065929 5.409583 7.709045 4.161075 8.937667 6.135226 0.000000 4.882068 8.181348 4.875345 3.144398 4.623981 2.667373 4.404397 6.110444 4.202287 3.337567 2.924535 4.256982 4.664959 5.219550 2.145025 5.860105 6.313346 5.659486 3.382015 1.083149 6.568847 3.872207 2.143605 3.377689 5.376160 5.041046 4.449331 2.684596 4.135760 4.340374 5.363516 6.420252 7.144572 6.255487 0.000000 2.834381 5.477265 2.868214 6.336516 8.089574 4.576110 8.454934 10.067981 6.886358 5.333612 5.639108 4.701420 3.802507 5.451533 3.417166 3.807016 5.464132 9.130941 2.148769 3.870324 4.704350 1.081273 3.408370 2.157036 9.633719 7.153597 6.873762 4.841368 6.253064 3.535113 6.309816 3.561114 6.320939 9.283943 4.953434 0.000000 5.616759 8.580669 2.878361 5.182877 7.085459 4.588109 6.849477 8.509221 6.553326 4.549107 5.155879 5.217074 4.958167 6.470033 3.413259 6.030692 7.333646 8.081657 3.862292 2.148868 7.125254 3.406443 1.082060 2.155314 7.764923 7.291013 6.737607 3.511919 5.204238 4.162949 6.950305 6.194846 8.323301 8.612258 2.472763 4.303139 0.000000 8.950013 11.818036 10.676642 5.012747 3.133051 5.989829 2.099000 2.153834 4.477235 6.761187 5.082837 7.855086 9.030095 7.984018 6.907414 10.156144 9.230204 3.140830 8.268825 6.739185 10.225651 9.293027 7.945260 9.130657 1.078668 5.192338 4.758292 6.979964 6.973742 9.181431 7.261634 11.070335 9.528900 4.170784 5.803498 10.314770 8.079241 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2157045 0.1171953 0.0886701 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= 664 664 664 664 664 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2689.9935524246 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 -0.0469187303 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2833.7574464367 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 -0.0619984715 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2954.4016715231 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 -0.0630713738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2828.6782465494 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 -0.0587956848 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2810.4004357824 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 -0.0565357246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2788.3378958737 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 -0.0554647552 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.1002380506 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 -0.0539194011 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.3858476709 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 -0.0529115717 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2762.8337304275 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 -0.0544840453 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2762.4231041227 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 -0.0540911177 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.5999688485 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 -0.0542028923 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.0178179365 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 -0.0542088901 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2761.5792318402 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 -0.0541356167 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2760.9921270739 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 -0.0541485182 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2757.8825501683 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 -0.0539963644 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2761.5317139022 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 -0.0541671379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2758.4893357420 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 -0.0539067531 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2758.7063272462 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 -0.0540059961 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2760.9018995321 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 -0.0541170104 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2758.8994493698 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 -0.0540408414 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2758.8097670932 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 -0.0540247168 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2758.8350352347 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 -0.0540292697 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2758.8193555967 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 -0.0540264454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2758.8155024951 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 -0.0540257509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2758.8167376101 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 -0.0540259735 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2757.1354926077 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 -0.0538540424 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2756.8997055736 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 -0.0538588987 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2757.5039888774 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 -0.0538974184 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2757.4593651301 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 -0.0538983728 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2757.4443826133 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 -0.0539011299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2757.5145155690 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 -0.0539069691 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.35D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.94D-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= 663 659 659 661 663 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19787256491 -2653.40038291349 -0.202510348578 -2653.72331235820 -0.322929444710 -2653.76402538412 -0.040713025927 -2653.79150354040 -0.027478156275 -2653.79217749114 -0.000673950744 -2653.79228244849 -0.000104957350 -2653.79229087566 -0.000008427171 -2653.79229157099 -0.000000695324 -2653.79229174292 -0.000000171934 -2653.79229175140 -0.000000008473 -2653.79229175332 -0.000000001924 -2653.79229175297 0.000000000347 -2653.79229175316 -0.000000000185 -2653.79229175283 0.000000000326 -2653.79229175283 0.000000000005 -2653.79229175 16 2.647053482289e+03 -1.187398050786e+04 3.766670861366e+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. -3.11517399e-02 -4.79622067e-01 -9.73994222e-01 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 0.007233692 0.001527603 0.014157548 0.010324517 0.009706527 0.005624677 0.002543479 0.011638752 -0.008995524 -0.000359837 -0.010352708 -0.004920809 0.008227667 0.003348363 0.008301768 -0.003892701 0.006402824 0.006079697 -0.013662810 0.011634319 -0.004515637 -0.000900769 -0.014839658 -0.004062849 0.002476563 0.004593497 0.007044680 0.000923453 0.001680309 -0.006436151 0.000243180 -0.005599707 0.001621683 0.000085117 -0.000762127 -0.001724721 -0.000557211 0.000908360 -0.005431194 0.000111383 -0.003958923 0.002896081 -0.000536592 0.000682211 -0.001460040 0.000731054 0.003750724 -0.003683042 0.001978316 -0.002245082 0.004462701 0.013519444 -0.002932243 0.008496587 -0.002949589 0.001705431 -0.006456128 -0.004384078 -0.002077255 -0.003395298 -0.005276371 -0.004887522 -0.002700635 0.002515671 0.004676742 0.001671947 -0.003040264 -0.001592088 -0.003595203 -0.001052075 -0.005784277 0.004789399 -0.014253608 -0.008251036 -0.008537601 0.000975909 -0.000808219 -0.000037809 -0.001341010 0.000335025 -0.000062592 -0.000418211 0.000852275 0.000450699 0.000603084 -0.001237370 0.000026691 -0.001173704 0.000151568 -0.000392405 -0.000497794 -0.000302881 0.000474578 0.000465159 0.001065123 -0.000088504 0.000729641 0.000377817 0.001010532 0.000446193 0.000766744 0.000180769 0.000316951 -0.001030365 0.000595572 0.000388144 0.000388177 0.000031829 -0.000089012 0.000535641 -0.001024327 -0.000452980 -0.000066571 -0.000396971 0.014839658 0.004974788 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.79726877291 -2653.79727234401 -0.000003571105 -2653.79727235273 -0.000000008721 -2653.79727237693 -0.000000024196 -2653.79727237862 -0.000000001689 -2653.79727237893 -0.000000000309 -2653.79727237882 0.000000000110 -2653.79727237859 0.000000000223 -2653.79727237889 -0.000000000299 -2653.79727238 9 2.646228987859e+03 -1.177516278543e+04 3.717670714519e+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) PT357499.400S Thu Jul 22 21:38:55 2021 9.48005968e-02 -3.52974370e-01 -1.05283545e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7972724 4.71E-9 7.346E-6 -5.5088075,-10.4582399,15.9670474,-11.0049372,2.2391593,-4.3443347 C01 [X(C17H13Cl3N4S1)] 0.6659286 -0.4697841 -0.7601859 0.000002444 -0.000004777 -0.000004411 -0.000003922 -0.000008540 -0.000007755 -0.000005729 -0.000001265 0.000013238 -0.000002655 -0.000013551 -0.000008484 -0.000003555 -0.000006911 0.000003031 0.000017843 0.000000037 -0.000008022 0.000010529 0.000001365 0.000005087 0.000000994 0.000002047 0.000001726 0.000003004 -0.000001959 -0.000010882 0.000017420 0.000011439 -0.000001340 -0.000015876 0.000011918 0.000033994 -0.000004672 0.000000945 -0.000006415 -0.000005459 -0.000000101 -0.000005925 0.000002195 0.000000834 -0.000004812 -0.000016434 -0.000005142 -0.000011915 -0.000005840 -0.000002443 -0.000001811 0.000000574 0.000004183 -0.000007144 0.000001308 -0.000002925 -0.000014701 0.000007231 0.000002237 0.000020739 0.000002655 -0.000001836 0.000010547 0.000009043 0.000004360 0.000001108 0.000000289 -0.000004870 0.000005499 -0.000001261 0.000004525 0.000006543 -0.000008880 0.000008585 0.000000748 0.000008127 -0.000002404 -0.000003171 0.000003298 -0.000004895 -0.000001148 0.000008163 -0.000003511 0.000002997 -0.000012228 0.000000024 -0.000000221 -0.000004427 0.000003151 -0.000004837 -0.000001951 0.000003266 -0.000000008 0.000001863 0.000000513 -0.000007121 0.000000237 0.000002701 -0.000002429 0.000002649 -0.000004017 -0.000009708 0.000003207 -0.000003217 -0.000002773 -0.000003502 0.000004644 0.000004184 -0.000001683 0.000000872 0.000005655 -0.000005438 0.000005600 0.000007649 0.000000439 -0.000000880 0.000002289 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-DEPAZ12 PAULAPLA Optimization imibenconazole_cis CONF134 water EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF134 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF134/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 1.7547 1.7685 1.7635 1.842 1.7982 1.3628 1.4536 1.3447 1.2722 1.3965 1.3203 1.3252 1.3634 1.5249 1.0918 1.0883 1.5101 1.0879 1.0946 1.3982 1.3972 1.3917 1.0841 1.3931 1.0835 1.4034 1.4021 1.3897 1.0824 1.3897 1.0825 1.0786 1.3892 1.3889 1.0831 1.3893 1.0813 1.3908 1.0821 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 107.5764 121.4254 109.6199 128.801 127.0161 102.4796 102.695 113.3478 107.4093 109.1164 108.8095 109.0466 109.0276 117.1735 109.942 100.6768 110.8202 110.0694 107.3434 131.951 111.5377 116.4607 118.1728 123.0512 118.7404 121.149 119.7287 119.1093 120.9455 120.2336 118.8174 120.3495 121.5799 117.6914 118.7227 120.5849 120.6813 118.8856 120.4668 120.6445 110.2945 122.6831 127.0218 119.8156 118.3017 121.8486 121.4744 118.7775 119.7479 119.1786 119.2579 121.5563 118.5042 120.3551 121.1363 118.8938 120.3304 120.7753 118.9033 119.5458 121.5507 114.9067 121.7525 123.3403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 50.2936 -77.388 169.5888 26.0006 -151.2601 176.4535 0.5838 -68.9874 170.7882 52.7347 106.0184 -14.206 -132.2595 -0.7005 179.5591 -176.1772 4.0824 8.2595 -174.5868 -132.2309 55.0019 -0.2955 179.4372 0.4797 -179.794 -0.1046 -179.8325 -41.6886 140.5868 77.7371 -99.9875 -163.4497 18.8257 -148.955 33.2426 -21.6991 160.4985 96.8863 -80.9161 -177.8682 3.4587 0.031 -178.6421 177.8653 -2.8265 0.0747 179.3829 -0.1967 -178.9963 178.4845 -0.3151 -0.0112 179.352 -179.329 0.0342 6.8493 -175.3107 179.8919 -2.268 174.6915 -5.1722 1.7396 -178.1242 -178.7537 0.2639 0.0448 179.0623 178.8552 -0.1616 -0.5069 -179.5236 179.1128 -0.1339 1.2413 -178.0055 -0.217 179.5468 179.6455 -0.5907 -179.496 0.3785 -0.2553 179.6192 178.9931 -0.8806 -0.7697 179.3566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00251 0.00278 0.00447 0.00762 0.00901 0.01147 0.01569 0.01676 0.01712 0.01713 0.01735 0.01913 0.02022 0.02200 0.02291 0.02430 0.02451 0.02535 0.02571 0.02658 0.02712 0.02846 0.02935 0.02961 0.03008 0.03369 0.03693 0.04271 0.04790 0.05189 0.05454 0.05764 0.06216 0.07247 0.08898 0.09093 0.10663 0.11194 0.11200 0.11206 0.11520 0.11534 0.11925 0.12030 0.12135 0.12540 0.12699 0.13099 0.13647 0.15084 0.15342 0.15571 0.16693 0.16997 0.17893 0.18187 0.18539 0.19104 0.19175 0.19509 0.20148 0.20902 0.21878 0.22172 0.22678 0.24378 0.24846 0.24956 0.25075 0.25444 0.26248 0.29192 0.29463 0.31643 0.31982 0.32732 0.33238 0.33970 0.34365 0.34975 0.35244 0.35632 0.35828 0.36072 0.36185 0.36253 0.36285 0.36414 0.37061 0.37380 0.37503 0.38322 0.39719 0.41182 0.41686 0.41718 0.42672 0.45044 0.46123 0.46363 0.46518 0.47168 0.48689 0.50565 0.50838 0.54859 0.83081 1.56266 Angle between quadratic step and forces= 70.30 degrees. 1 2 0.00034835 0.00000005 0.00000003 0.00000000 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 3.31586 3.34192 3.33257 3.48091 3.39805 2.57539 2.74695 2.54113 2.40415 2.63892 2.49508 2.50435 2.57647 2.88161 2.06322 2.05661 2.85371 2.05578 2.06859 2.64230 2.64027 2.62999 2.04868 2.63258 2.04758 2.65211 2.64950 2.62614 2.04543 2.62616 2.04572 2.03821 2.62520 2.62458 2.04685 2.62539 2.04331 2.62830 2.04480 2.03839 1.87756 2.11927 1.91323 2.24800 2.21685 1.78861 1.79237 1.97829 1.87465 1.90444 1.89908 1.90322 1.90289 2.04506 1.91885 1.75714 1.93418 1.92107 1.87350 2.30298 1.94670 2.03262 2.06251 2.14765 2.07241 2.11445 2.08966 2.07885 2.11090 2.09847 2.07376 2.10050 2.12197 2.05410 2.07210 2.10460 2.10629 2.07495 2.10254 2.10564 1.92500 2.14122 2.21695 2.09118 2.06475 2.12666 2.12013 2.07306 2.09000 2.08006 2.08144 2.12156 2.06829 2.10059 2.11423 2.07509 2.10016 2.10793 2.07525 2.08647 2.12146 2.00550 2.12498 2.15269 0.87779 -1.35068 2.95988 0.45380 -2.63999 3.07969 0.01019 -1.20406 2.98082 0.92039 1.85037 -0.24794 -2.30836 -0.01223 3.13390 -3.07487 0.07125 0.14416 -3.04711 -2.30786 0.95996 -0.00516 3.13177 0.00837 -3.13800 -0.00183 -3.13867 -0.72760 2.45370 1.35677 -1.74511 -2.85273 0.32857 -2.59976 0.58019 -0.37872 2.80123 1.69099 -1.41225 -3.10439 0.06036 0.00054 -3.11789 3.10433 -0.04933 0.00130 3.13082 -0.00343 -3.12408 3.11514 -0.00550 -0.00020 3.13028 -3.12988 0.00060 0.11954 -3.05975 3.13971 -0.03958 3.04894 -0.09027 0.03036 -3.10885 -3.11984 0.00461 0.00078 3.12523 3.12161 -0.00282 -0.00885 -3.13328 3.12611 -0.00234 0.02166 -3.10678 -0.00379 3.13368 3.13541 -0.01031 -3.13280 0.00661 -0.00446 3.13495 3.12402 -0.01537 -0.01343 3.13036 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 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 0.00001 -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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00004 0.00008 0.00014 -0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00001 0.00005 0.00000 0.00000 -0.00008 -0.00000 0.00003 0.00005 0.00002 -0.00002 0.00002 -0.00010 0.00000 0.00005 0.00002 0.00000 -0.00009 -0.00004 0.00013 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00007 0.00004 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00024 0.00004 0.00027 0.00025 0.00026 -0.00006 -0.00008 -0.00007 -0.00006 0.00004 0.00024 0.00034 0.00011 0.00013 0.00003 0.00002 0.00000 -0.00004 0.00006 -0.00005 -0.00004 0.00001 -0.00030 -0.00031 -0.00031 -0.00033 -0.00030 -0.00031 -0.00022 -0.00023 -0.00029 -0.00030 -0.00025 -0.00025 -0.00004 -0.00004 -0.00003 -0.00004 0.00003 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00001 0.00005 0.00003 -0.00004 0.00001 -0.00004 0.00000 0.00002 0.00001 0.00005 0.00004 -0.00002 -0.00001 -0.00004 -0.00003 -0.00000 -0.00005 0.00003 -0.00002 0.00001 0.00004 -0.00004 -0.00001 -0.00003 -0.00006 0.00002 -0.00002 0.00001 0.00004 -0.00002 0.00002 -0.00005 -0.00005 -0.00004 0.00008 0.00014 -0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00001 0.00005 0.00000 0.00000 -0.00008 -0.00000 0.00003 0.00005 0.00002 -0.00002 0.00002 -0.00010 0.00000 0.00005 0.00002 0.00000 -0.00009 -0.00004 0.00013 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00007 0.00004 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00024 0.00004 0.00027 0.00025 0.00026 -0.00006 -0.00008 -0.00007 -0.00006 0.00004 0.00024 0.00034 0.00011 0.00013 0.00003 0.00002 0.00000 -0.00004 0.00006 -0.00005 -0.00004 0.00001 -0.00030 -0.00031 -0.00031 -0.00033 -0.00030 -0.00031 -0.00022 -0.00023 -0.00029 -0.00030 -0.00025 -0.00025 -0.00004 -0.00004 -0.00003 -0.00004 0.00003 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00001 0.00005 0.00003 -0.00004 0.00001 -0.00004 0.00000 0.00002 0.00001 0.00005 0.00004 -0.00002 -0.00001 -0.00004 -0.00003 -0.00000 -0.00005 0.00003 -0.00002 0.00001 0.00004 -0.00004 -0.00001 -0.00003 -0.00006 0.00002 -0.00002 0.00001 0.00004 -0.00002 0.00002 3.31581 3.34187 3.33253 3.48098 3.39820 2.57536 2.74696 2.54113 2.40412 2.63891 2.49508 2.50434 2.57646 2.88156 2.06321 2.05661 2.85369 2.05578 2.06859 2.64230 2.64026 2.63000 2.04868 2.63257 2.04757 2.65213 2.64947 2.62615 2.04543 2.62615 2.04572 2.03821 2.62519 2.62459 2.04685 2.62540 2.04331 2.62829 2.04480 2.03839 1.87752 2.11924 1.91323 2.24801 2.21690 1.78861 1.79237 1.97821 1.87464 1.90447 1.89914 1.90324 1.90287 2.04508 1.91875 1.75714 1.93423 1.92109 1.87350 2.30289 1.94666 2.03275 2.06253 2.14764 2.07240 2.11444 2.08967 2.07884 2.11091 2.09846 2.07375 2.10042 2.12201 2.05413 2.07212 2.10461 2.10626 2.07495 2.10252 2.10566 1.92500 2.14122 2.21695 2.09119 2.06477 2.12663 2.12011 2.07308 2.08999 2.08010 2.08143 2.12154 2.06830 2.10059 2.11421 2.07510 2.10017 2.10792 2.07525 2.08647 2.12146 2.00550 2.12498 2.15270 0.87777 -1.35069 2.95990 0.45381 -2.64000 3.07946 0.01023 -1.20379 2.98107 0.92066 1.85031 -0.24802 -2.30843 -0.01229 3.13394 -3.07463 0.07159 0.14426 -3.04699 -2.30783 0.95998 -0.00516 3.13173 0.00843 -3.13805 -0.00186 -3.13866 -0.72790 2.45339 1.35646 -1.74544 -2.85303 0.32826 -2.59998 0.57997 -0.37902 2.80093 1.69074 -1.41250 -3.10442 0.06033 0.00051 -3.11793 3.10437 -0.04931 0.00133 3.13084 -0.00342 -3.12409 3.11516 -0.00551 -0.00020 3.13029 -3.12988 0.00062 0.11958 -3.05974 3.13976 -0.03956 3.04891 -0.09026 0.03032 -3.10885 -3.11982 0.00462 0.00083 3.12526 3.12159 -0.00283 -0.00889 -3.13331 3.12611 -0.00238 0.02169 -3.10680 -0.00378 3.13372 3.13537 -0.01032 -3.13282 0.00654 -0.00444 3.13493 3.12403 -0.01533 -0.01345 3.13038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001641 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.259547e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7547 1.7685 1.7635 1.842 1.7982 1.3628 1.4536 1.3447 1.2722 1.3965 1.3203 1.3252 1.3634 1.5249 1.0918 1.0883 1.5101 1.0879 1.0946 1.3982 1.3972 1.3917 1.0841 1.3931 1.0835 1.4034 1.4021 1.3897 1.0824 1.3897 1.0825 1.0786 1.3892 1.3889 1.0831 1.3893 1.0813 1.3908 1.0821 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 107.5764 121.4254 109.6199 128.801 127.0161 102.4796 102.695 113.3478 107.4093 109.1164 108.8095 109.0466 109.0276 117.1735 109.942 100.6768 110.8202 110.0694 107.3434 131.951 111.5377 116.4607 118.1728 123.0512 118.7404 121.149 119.7287 119.1093 120.9455 120.2336 118.8174 120.3495 121.5799 117.6914 118.7227 120.5849 120.6813 118.8856 120.4668 120.6445 110.2945 122.6831 127.0218 119.8156 118.3017 121.8486 121.4744 118.7775 119.7479 119.1786 119.2579 121.5563 118.5042 120.3551 121.1363 118.8938 120.3304 120.7753 118.9033 119.5458 121.5507 114.9067 121.7525 123.3403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50.2936 -77.388 169.5888 26.0006 -151.2601 176.4535 0.5838 -68.9874 170.7882 52.7347 106.0184 -14.206 -132.2595 -0.7005 179.5591 -176.1772 4.0824 8.2595 -174.5868 -132.2309 55.0019 -0.2955 179.4372 0.4797 -179.794 -0.1046 -179.8325 -41.6886 140.5868 77.7371 -99.9875 -163.4497 18.8257 -148.955 33.2426 -21.6991 160.4985 96.8863 -80.9161 -177.8682 3.4587 0.031 -178.6421 177.8653 -2.8265 0.0747 179.3829 -0.1967 -178.9963 178.4845 -0.3151 -0.0112 179.352 -179.329 0.0342 6.8493 -175.3107 179.8919 -2.268 174.6915 -5.1722 1.7396 -178.1242 -178.7537 0.2639 0.0448 179.0623 178.8552 -0.1616 -0.5069 -179.5236 179.1128 -0.1339 1.2413 -178.0055 -0.217 179.5468 179.6455 -0.5907 -179.496 0.3785 -0.2553 179.6192 178.9931 -0.8806 -0.7697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2757.5145155690 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 -0.0539069691 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.525135 0.000000 5.414493 7.765339 0.000000 5.157447 7.144938 7.084687 0.000000 6.232506 8.885760 9.149953 2.978004 0.000000 3.002676 6.587520 5.949827 2.812573 3.541822 0.000000 6.897975 9.935529 9.174110 3.566779 1.362837 3.989104 0.000000 8.341164 10.557998 10.844629 4.202629 2.191053 5.613433 2.262395 0.000000 4.834202 7.659752 8.266223 2.751716 1.453625 2.381738 2.456857 3.607042 0.000000 4.742751 6.059936 5.956780 1.842016 4.767842 3.356117 5.341447 6.002709 4.237459 0.000000 3.998601 6.921406 6.836151 1.798172 2.489023 1.272222 3.132025 4.459904 1.524884 2.937160 0.000000 3.868651 4.551238 5.929998 2.866041 5.418906 3.485979 6.216773 6.883553 4.557519 1.510121 3.354777 0.000000 3.701362 4.021487 5.017565 4.090830 6.651620 4.157145 7.357438 8.206576 5.688834 2.495877 4.383641 1.398247 0.000000 3.931988 4.024760 7.107142 3.246487 5.242550 3.780970 6.281344 6.703097 4.304374 2.556164 3.498633 1.397170 2.405393 0.000000 2.738133 6.366979 4.556387 3.327111 4.768379 1.396457 5.051083 6.709874 3.732983 3.174797 2.389103 3.270939 3.508101 3.990312 0.000000 3.615742 2.730402 5.515752 5.243711 7.560645 4.953783 8.381998 9.203467 6.457630 3.791438 5.303655 2.430060 1.391731 2.790167 4.370400 0.000000 3.849848 2.731496 7.480293 4.609214 6.344447 4.637912 7.446336 7.880150 5.266289 3.831324 4.591367 2.427876 2.786045 1.393103 4.767468 2.425681 0.000000 7.221521 9.322626 10.180551 3.443644 1.344706 4.682603 2.212751 1.325245 2.524076 5.221630 3.504472 5.891173 7.229369 5.562691 5.867597 8.122935 6.669073 0.000000 1.754679 5.517317 4.009981 4.450025 5.948843 2.429039 6.351434 7.962269 4.746229 3.890490 3.521080 3.469102 3.224347 4.114713 1.403436 3.699244 4.500191 7.017176 0.000000 4.026023 7.391904 4.019554 3.507016 5.181716 2.442643 5.160240 6.867559 4.472631 3.270851 3.075250 3.843115 3.991952 4.854869 1.402054 5.076698 5.784246 6.251640 2.400875 0.000000 3.680546 1.768470 6.761210 5.432915 7.407380 5.143694 8.401172 9.039695 6.256087 4.291640 5.370111 2.782934 2.393134 2.396338 4.913039 1.389694 1.389704 7.859659 4.299846 5.859474 0.000000 2.705580 5.828175 2.721859 5.423240 7.188937 3.709005 7.480275 9.124719 6.064626 4.532077 4.751217 4.136830 3.453250 5.007350 2.440709 3.834782 5.286095 8.248852 1.389196 2.789118 4.755443 0.000000 4.534724 7.647299 2.731927 4.674263 6.559974 3.714265 6.485472 8.176323 5.848828 4.011789 4.426014 4.463237 4.191276 5.641827 2.434773 5.193325 6.429662 7.601277 2.780250 1.388868 6.219275 2.426254 0.000000 3.995928 6.921473 1.763518 5.494873 7.429404 4.186405 7.516967 9.198287 6.508305 4.563943 5.094040 4.570835 3.923793 5.686431 2.793030 4.610881 6.190674 8.483189 2.387905 2.393765 5.709315 1.389295 1.390835 0.000000 8.099996 10.833719 10.222626 4.196436 2.092437 5.196721 1.320340 1.363410 3.490215 6.007587 4.205062 6.994997 8.215241 7.018991 6.217828 9.283260 8.233890 2.099836 7.542021 6.221812 9.271390 8.643343 7.504617 8.606509 0.000000 4.848922 7.121947 8.783786 3.093221 2.062708 2.957316 3.321738 3.910806 1.091807 4.406788 2.142640 4.455983 5.641745 3.875365 4.275306 6.246566 4.695900 2.635611 5.081922 5.184592 5.822789 6.435968 6.517523 7.033956 4.140227 0.000000 4.742783 8.029246 8.351560 3.688788 2.081733 2.474859 2.704636 4.209795 1.088309 5.055111 2.143088 5.278362 6.265458 5.043233 3.845395 6.944322 5.853617 3.262138 4.761423 4.653280 6.743806 6.090704 6.001951 6.597059 3.874523 1.775172 0.000000 4.784724 6.503154 5.042119 2.437908 5.262870 3.425733 5.606413 6.542355 4.737063 1.087870 3.288570 2.152152 2.600417 3.423378 2.855015 3.984730 4.568765 5.873508 3.579395 2.555405 4.769646 3.968630 3.070951 3.727720 6.339019 5.096070 5.420211 0.000000 5.765353 6.503845 6.655897 2.310502 5.238306 4.387709 5.808043 6.113455 4.936378 1.094649 3.797343 2.147845 3.059745 3.009819 4.253705 4.298687 4.263280 5.446134 4.952675 4.203991 4.764016 5.493911 4.828561 5.419252 6.263210 5.028208 5.855321 1.758320 0.000000 4.158610 4.870135 4.154678 4.380886 7.067308 4.440542 7.599585 8.579655 6.187073 2.678208 4.756049 2.152628 1.084114 3.390119 3.511747 2.140142 3.869970 7.713262 3.258226 3.635537 3.373823 3.121016 3.522734 3.246989 8.458594 6.305972 6.727764 2.341945 3.196243 0.000000 4.529345 4.869056 7.911057 2.866670 4.491397 3.809171 5.633175 5.808890 3.702887 2.786443 3.206383 2.156542 3.393144 1.083530 4.347541 3.873589 2.137747 4.643467 4.730416 5.193524 3.373881 5.770876 6.163959 6.394184 6.260657 3.140077 4.554375 3.794300 3.115089 4.293919 0.000000 4.027825 2.870446 5.172674 6.184883 8.531720 5.710351 9.290199 10.211831 7.402002 4.650012 6.197744 3.411179 2.154402 3.872466 4.943411 1.082393 3.405633 9.149693 4.064443 5.544964 2.153577 3.845095 5.404725 4.591366 10.228444 7.241494 7.818371 4.657244 5.135568 2.469919 4.955831 0.000000 4.401498 2.871695 8.487773 5.214764 6.547619 5.224244 7.753903 8.016105 5.485483 4.708107 5.095639 3.408898 3.868558 2.154526 5.560286 3.405561 1.082549 6.756020 5.311081 6.664240 2.153330 6.187890 7.397378 7.166955 8.491116 4.734389 6.038102 5.527452 5.082016 4.952413 2.464334 4.298325 0.000000 7.225215 8.838272 10.525090 3.655860 2.130240 5.002552 3.238771 2.154273 2.847819 5.260509 3.817286 5.727791 7.102309 5.176426 6.194794 7.877110 6.180370 1.078572 7.215398 6.726235 7.458932 8.474273 8.058430 8.825948 3.158141 2.523296 3.667684 6.065929 5.409583 7.709045 4.161075 8.937667 6.135226 0.000000 4.882068 8.181348 4.875345 3.144398 4.623981 2.667373 4.404397 6.110444 4.202287 3.337567 2.924535 4.256982 4.664959 5.219550 2.145025 5.860105 6.313346 5.659486 3.382015 1.083149 6.568847 3.872207 2.143605 3.377689 5.376160 5.041046 4.449331 2.684596 4.135760 4.340374 5.363516 6.420252 7.144572 6.255487 0.000000 2.834381 5.477265 2.868214 6.336516 8.089574 4.576110 8.454934 10.067981 6.886358 5.333612 5.639108 4.701420 3.802507 5.451533 3.417166 3.807016 5.464132 9.130941 2.148769 3.870324 4.704350 1.081273 3.408370 2.157036 9.633719 7.153597 6.873762 4.841368 6.253064 3.535113 6.309816 3.561114 6.320939 9.283943 4.953434 0.000000 5.616759 8.580669 2.878361 5.182877 7.085459 4.588109 6.849477 8.509221 6.553326 4.549107 5.155879 5.217074 4.958167 6.470033 3.413259 6.030692 7.333646 8.081657 3.862292 2.148868 7.125254 3.406443 1.082060 2.155314 7.764923 7.291013 6.737607 3.511919 5.204238 4.162949 6.950305 6.194846 8.323301 8.612258 2.472763 4.303139 0.000000 8.950013 11.818036 10.676642 5.012747 3.133051 5.989829 2.099000 2.153834 4.477235 6.761187 5.082837 7.855086 9.030095 7.984018 6.907414 10.156144 9.230204 3.140830 8.268825 6.739185 10.225651 9.293027 7.945260 9.130657 1.078668 5.192338 4.758292 6.979964 6.973742 9.181431 7.261634 11.070335 9.528900 4.170784 5.803498 10.314770 8.079241 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2157045 0.1171953 0.0886701 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= 1.35D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.94D-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= 664 659 659 662 664 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79727237896 -2653.79727238 1 2.646228987263e+03 -1.177516278713e+04 3.717670716810e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11717 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= 770000000 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= 3.96D+02 7.07D+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= 6.75D+01 1.28D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 6.06D-01 6.54D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 3.61D-03 5.05D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.21D-05 2.50D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 2.71D-08 1.21D-05. 66 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 4.50D-11 3.64D-07. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 6.94D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 753 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 409.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 491.252 25.245 413.891 33.566 -53.449 324.744 522.515 25.885 450.086 44.020 -64.848 370.998 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118183.800S Thu Jul 22 23:42:09 2021 9.48009094e-02 -3.52974248e-01 -1.05283500e+00 4.91252435e+02 2.52453162e+01 4.13891312e+02 3.35657597e+01 -5.34493785e+01 3.24744107e+02 -6.0806 0.0010 0.0014 0.0024 5.6664 9.3860 15.8935 22.6125 29.5149 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 15.6420 22.4679 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0.000000518 -0.000007122 0.000000238 0.000002703 -0.000002430 0.000002649 -0.000004014 -0.000009711 0.000003207 -0.000003220 -0.000002774 -0.000003504 0.000004641 0.000004184 -0.000001687 0.000000867 0.000005655 -0.000005436 0.000005599 0.000007652 0.000000435 -0.000000885 0.000002287 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 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_cis CONF134 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2757.5145155690 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 -0.0539069691 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.525135 0.000000 5.414493 7.765339 0.000000 5.157447 7.144938 7.084687 0.000000 6.232506 8.885760 9.149953 2.978004 0.000000 3.002676 6.587520 5.949827 2.812573 3.541822 0.000000 6.897975 9.935529 9.174110 3.566779 1.362837 3.989104 0.000000 8.341164 10.557998 10.844629 4.202629 2.191053 5.613433 2.262395 0.000000 4.834202 7.659752 8.266223 2.751716 1.453625 2.381738 2.456857 3.607042 0.000000 4.742751 6.059936 5.956780 1.842016 4.767842 3.356117 5.341447 6.002709 4.237459 0.000000 3.998601 6.921406 6.836151 1.798172 2.489023 1.272222 3.132025 4.459904 1.524884 2.937160 0.000000 3.868651 4.551238 5.929998 2.866041 5.418906 3.485979 6.216773 6.883553 4.557519 1.510121 3.354777 0.000000 3.701362 4.021487 5.017565 4.090830 6.651620 4.157145 7.357438 8.206576 5.688834 2.495877 4.383641 1.398247 0.000000 3.931988 4.024760 7.107142 3.246487 5.242550 3.780970 6.281344 6.703097 4.304374 2.556164 3.498633 1.397170 2.405393 0.000000 2.738133 6.366979 4.556387 3.327111 4.768379 1.396457 5.051083 6.709874 3.732983 3.174797 2.389103 3.270939 3.508101 3.990312 0.000000 3.615742 2.730402 5.515752 5.243711 7.560645 4.953783 8.381998 9.203467 6.457630 3.791438 5.303655 2.430060 1.391731 2.790167 4.370400 0.000000 3.849848 2.731496 7.480293 4.609214 6.344447 4.637912 7.446336 7.880150 5.266289 3.831324 4.591367 2.427876 2.786045 1.393103 4.767468 2.425681 0.000000 7.221521 9.322626 10.180551 3.443644 1.344706 4.682603 2.212751 1.325245 2.524076 5.221630 3.504472 5.891173 7.229369 5.562691 5.867597 8.122935 6.669073 0.000000 1.754679 5.517317 4.009981 4.450025 5.948843 2.429039 6.351434 7.962269 4.746229 3.890490 3.521080 3.469102 3.224347 4.114713 1.403436 3.699244 4.500191 7.017176 0.000000 4.026023 7.391904 4.019554 3.507016 5.181716 2.442643 5.160240 6.867559 4.472631 3.270851 3.075250 3.843115 3.991952 4.854869 1.402054 5.076698 5.784246 6.251640 2.400875 0.000000 3.680546 1.768470 6.761210 5.432915 7.407380 5.143694 8.401172 9.039695 6.256087 4.291640 5.370111 2.782934 2.393134 2.396338 4.913039 1.389694 1.389704 7.859659 4.299846 5.859474 0.000000 2.705580 5.828175 2.721859 5.423240 7.188937 3.709005 7.480275 9.124719 6.064626 4.532077 4.751217 4.136830 3.453250 5.007350 2.440709 3.834782 5.286095 8.248852 1.389196 2.789118 4.755443 0.000000 4.534724 7.647299 2.731927 4.674263 6.559974 3.714265 6.485472 8.176323 5.848828 4.011789 4.426014 4.463237 4.191276 5.641827 2.434773 5.193325 6.429662 7.601277 2.780250 1.388868 6.219275 2.426254 0.000000 3.995928 6.921473 1.763518 5.494873 7.429404 4.186405 7.516967 9.198287 6.508305 4.563943 5.094040 4.570835 3.923793 5.686431 2.793030 4.610881 6.190674 8.483189 2.387905 2.393765 5.709315 1.389295 1.390835 0.000000 8.099996 10.833719 10.222626 4.196436 2.092437 5.196721 1.320340 1.363410 3.490215 6.007587 4.205062 6.994997 8.215241 7.018991 6.217828 9.283260 8.233890 2.099836 7.542021 6.221812 9.271390 8.643343 7.504617 8.606509 0.000000 4.848922 7.121947 8.783786 3.093221 2.062708 2.957316 3.321738 3.910806 1.091807 4.406788 2.142640 4.455983 5.641745 3.875365 4.275306 6.246566 4.695900 2.635611 5.081922 5.184592 5.822789 6.435968 6.517523 7.033956 4.140227 0.000000 4.742783 8.029246 8.351560 3.688788 2.081733 2.474859 2.704636 4.209795 1.088309 5.055111 2.143088 5.278362 6.265458 5.043233 3.845395 6.944322 5.853617 3.262138 4.761423 4.653280 6.743806 6.090704 6.001951 6.597059 3.874523 1.775172 0.000000 4.784724 6.503154 5.042119 2.437908 5.262870 3.425733 5.606413 6.542355 4.737063 1.087870 3.288570 2.152152 2.600417 3.423378 2.855015 3.984730 4.568765 5.873508 3.579395 2.555405 4.769646 3.968630 3.070951 3.727720 6.339019 5.096070 5.420211 0.000000 5.765353 6.503845 6.655897 2.310502 5.238306 4.387709 5.808043 6.113455 4.936378 1.094649 3.797343 2.147845 3.059745 3.009819 4.253705 4.298687 4.263280 5.446134 4.952675 4.203991 4.764016 5.493911 4.828561 5.419252 6.263210 5.028208 5.855321 1.758320 0.000000 4.158610 4.870135 4.154678 4.380886 7.067308 4.440542 7.599585 8.579655 6.187073 2.678208 4.756049 2.152628 1.084114 3.390119 3.511747 2.140142 3.869970 7.713262 3.258226 3.635537 3.373823 3.121016 3.522734 3.246989 8.458594 6.305972 6.727764 2.341945 3.196243 0.000000 4.529345 4.869056 7.911057 2.866670 4.491397 3.809171 5.633175 5.808890 3.702887 2.786443 3.206383 2.156542 3.393144 1.083530 4.347541 3.873589 2.137747 4.643467 4.730416 5.193524 3.373881 5.770876 6.163959 6.394184 6.260657 3.140077 4.554375 3.794300 3.115089 4.293919 0.000000 4.027825 2.870446 5.172674 6.184883 8.531720 5.710351 9.290199 10.211831 7.402002 4.650012 6.197744 3.411179 2.154402 3.872466 4.943411 1.082393 3.405633 9.149693 4.064443 5.544964 2.153577 3.845095 5.404725 4.591366 10.228444 7.241494 7.818371 4.657244 5.135568 2.469919 4.955831 0.000000 4.401498 2.871695 8.487773 5.214764 6.547619 5.224244 7.753903 8.016105 5.485483 4.708107 5.095639 3.408898 3.868558 2.154526 5.560286 3.405561 1.082549 6.756020 5.311081 6.664240 2.153330 6.187890 7.397378 7.166955 8.491116 4.734389 6.038102 5.527452 5.082016 4.952413 2.464334 4.298325 0.000000 7.225215 8.838272 10.525090 3.655860 2.130240 5.002552 3.238771 2.154273 2.847819 5.260509 3.817286 5.727791 7.102309 5.176426 6.194794 7.877110 6.180370 1.078572 7.215398 6.726235 7.458932 8.474273 8.058430 8.825948 3.158141 2.523296 3.667684 6.065929 5.409583 7.709045 4.161075 8.937667 6.135226 0.000000 4.882068 8.181348 4.875345 3.144398 4.623981 2.667373 4.404397 6.110444 4.202287 3.337567 2.924535 4.256982 4.664959 5.219550 2.145025 5.860105 6.313346 5.659486 3.382015 1.083149 6.568847 3.872207 2.143605 3.377689 5.376160 5.041046 4.449331 2.684596 4.135760 4.340374 5.363516 6.420252 7.144572 6.255487 0.000000 2.834381 5.477265 2.868214 6.336516 8.089574 4.576110 8.454934 10.067981 6.886358 5.333612 5.639108 4.701420 3.802507 5.451533 3.417166 3.807016 5.464132 9.130941 2.148769 3.870324 4.704350 1.081273 3.408370 2.157036 9.633719 7.153597 6.873762 4.841368 6.253064 3.535113 6.309816 3.561114 6.320939 9.283943 4.953434 0.000000 5.616759 8.580669 2.878361 5.182877 7.085459 4.588109 6.849477 8.509221 6.553326 4.549107 5.155879 5.217074 4.958167 6.470033 3.413259 6.030692 7.333646 8.081657 3.862292 2.148868 7.125254 3.406443 1.082060 2.155314 7.764923 7.291013 6.737607 3.511919 5.204238 4.162949 6.950305 6.194846 8.323301 8.612258 2.472763 4.303139 0.000000 8.950013 11.818036 10.676642 5.012747 3.133051 5.989829 2.099000 2.153834 4.477235 6.761187 5.082837 7.855086 9.030095 7.984018 6.907414 10.156144 9.230204 3.140830 8.268825 6.739185 10.225651 9.293027 7.945260 9.130657 1.078668 5.192338 4.758292 6.979964 6.973742 9.181431 7.261634 11.070335 9.528900 4.170784 5.803498 10.314770 8.079241 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2157045 0.1171953 0.0886701 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= 1.35D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.94D-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= 664 659 659 662 664 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79727237882 -2653.79727238 1 2.646228987853e+03 -1.177516278528e+04 3.717670714375e+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. PT1085.800S Thu Jul 22 23:43:22 2021 GINC-DEPAZ12 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF134 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7972724 RMSD=5.675e-09 Dipole=0.6659288,-0.4697845,-0.7601861 Quadrupole=-5.5088091,-10.4582347,15.9670438,-11.0049332,2.2391601,-4.3443347 PG=C01 [X(C17H13Cl3N4S1)] 0 0.3494204773 2.1092753237 1.6982354908 0 4.8421075185 1.7828843939 1.2668718164 0 -1.1143131212 4.3052601584 -3.0295409076 0 -0.6454405658 -2.3602796145 -0.6750716395 0 -2.2633275815 -3.5465131649 1.5257918507 0 -1.4405876496 -0.1611839968 0.8877104939 0 -3.5367624388 -3.5517160051 1.0403430255 0 -2.6632067332 -5.6384582467 1.0114209477 0 -1.6016915094 -2.3088773811 1.9046348235 0 0.4797737904 -1.2622361578 -1.6348715796 0 -1.273751675 -1.4107745976 0.7167219188 0 1.5510724126 -0.5288851085 -0.8635216309 0 1.9615766453 0.7231247941 -1.3315528674 0 2.1781197587 -1.0628652877 0.2650878997 0 -1.3109277936 0.8435886628 -0.0733888744 0 2.9747906474 1.4331441441 -0.6942256536 0 3.1926920747 -0.3662244585 0.9178285963 0 -1.7616956519 -4.7936623488 1.4908702931 0 -0.5679434861 2.0008825192 0.2063932427 0 -2.0291507523 0.8055220374 -1.2769091035 0 3.576347523 0.8764246048 0.4280227718 0 -0.4973646241 3.0609210837 -0.68870526 0 -1.982522486 1.8572752821 -2.182776792 0 -1.2071575184 2.9714293409 -1.8796403633 0 -3.7268255432 -4.8259988538 0.7515930084 0 -0.6720114158 -2.577034089 2.4104314571 0 -2.2380045649 -1.7623576639 2.598059854 0 -0.1032370778 -0.5708540989 -2.2394787268 0 0.9369065706 -1.9864219498 -2.3166644107 0 1.470992518 1.1624444323 -2.1927318328 0 1.8723031842 -2.0266878265 0.6543947619 0 3.2743125679 2.4088077175 -1.0547010346 0 3.6660962833 -0.7825965635 1.7978486844 0 -0.7621878779 -5.0288612222 1.820995754 0 -2.6331291538 -0.0664110988 -1.4963497162 0 0.1082469001 3.927663655 -0.4625547061 0 -2.538537 1.8052320463 -3.1095958661 0 -4.6602338352 -5.1829363441 0.3455517039 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_cis CONF134 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2757.5145155690 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 -0.0539069691 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.525135 0.000000 5.414493 7.765339 0.000000 5.157447 7.144938 7.084687 0.000000 6.232506 8.885760 9.149953 2.978004 0.000000 3.002676 6.587520 5.949827 2.812573 3.541822 0.000000 6.897975 9.935529 9.174110 3.566779 1.362837 3.989104 0.000000 8.341164 10.557998 10.844629 4.202629 2.191053 5.613433 2.262395 0.000000 4.834202 7.659752 8.266223 2.751716 1.453625 2.381738 2.456857 3.607042 0.000000 4.742751 6.059936 5.956780 1.842016 4.767842 3.356117 5.341447 6.002709 4.237459 0.000000 3.998601 6.921406 6.836151 1.798172 2.489023 1.272222 3.132025 4.459904 1.524884 2.937160 0.000000 3.868651 4.551238 5.929998 2.866041 5.418906 3.485979 6.216773 6.883553 4.557519 1.510121 3.354777 0.000000 3.701362 4.021487 5.017565 4.090830 6.651620 4.157145 7.357438 8.206576 5.688834 2.495877 4.383641 1.398247 0.000000 3.931988 4.024760 7.107142 3.246487 5.242550 3.780970 6.281344 6.703097 4.304374 2.556164 3.498633 1.397170 2.405393 0.000000 2.738133 6.366979 4.556387 3.327111 4.768379 1.396457 5.051083 6.709874 3.732983 3.174797 2.389103 3.270939 3.508101 3.990312 0.000000 3.615742 2.730402 5.515752 5.243711 7.560645 4.953783 8.381998 9.203467 6.457630 3.791438 5.303655 2.430060 1.391731 2.790167 4.370400 0.000000 3.849848 2.731496 7.480293 4.609214 6.344447 4.637912 7.446336 7.880150 5.266289 3.831324 4.591367 2.427876 2.786045 1.393103 4.767468 2.425681 0.000000 7.221521 9.322626 10.180551 3.443644 1.344706 4.682603 2.212751 1.325245 2.524076 5.221630 3.504472 5.891173 7.229369 5.562691 5.867597 8.122935 6.669073 0.000000 1.754679 5.517317 4.009981 4.450025 5.948843 2.429039 6.351434 7.962269 4.746229 3.890490 3.521080 3.469102 3.224347 4.114713 1.403436 3.699244 4.500191 7.017176 0.000000 4.026023 7.391904 4.019554 3.507016 5.181716 2.442643 5.160240 6.867559 4.472631 3.270851 3.075250 3.843115 3.991952 4.854869 1.402054 5.076698 5.784246 6.251640 2.400875 0.000000 3.680546 1.768470 6.761210 5.432915 7.407380 5.143694 8.401172 9.039695 6.256087 4.291640 5.370111 2.782934 2.393134 2.396338 4.913039 1.389694 1.389704 7.859659 4.299846 5.859474 0.000000 2.705580 5.828175 2.721859 5.423240 7.188937 3.709005 7.480275 9.124719 6.064626 4.532077 4.751217 4.136830 3.453250 5.007350 2.440709 3.834782 5.286095 8.248852 1.389196 2.789118 4.755443 0.000000 4.534724 7.647299 2.731927 4.674263 6.559974 3.714265 6.485472 8.176323 5.848828 4.011789 4.426014 4.463237 4.191276 5.641827 2.434773 5.193325 6.429662 7.601277 2.780250 1.388868 6.219275 2.426254 0.000000 3.995928 6.921473 1.763518 5.494873 7.429404 4.186405 7.516967 9.198287 6.508305 4.563943 5.094040 4.570835 3.923793 5.686431 2.793030 4.610881 6.190674 8.483189 2.387905 2.393765 5.709315 1.389295 1.390835 0.000000 8.099996 10.833719 10.222626 4.196436 2.092437 5.196721 1.320340 1.363410 3.490215 6.007587 4.205062 6.994997 8.215241 7.018991 6.217828 9.283260 8.233890 2.099836 7.542021 6.221812 9.271390 8.643343 7.504617 8.606509 0.000000 4.848922 7.121947 8.783786 3.093221 2.062708 2.957316 3.321738 3.910806 1.091807 4.406788 2.142640 4.455983 5.641745 3.875365 4.275306 6.246566 4.695900 2.635611 5.081922 5.184592 5.822789 6.435968 6.517523 7.033956 4.140227 0.000000 4.742783 8.029246 8.351560 3.688788 2.081733 2.474859 2.704636 4.209795 1.088309 5.055111 2.143088 5.278362 6.265458 5.043233 3.845395 6.944322 5.853617 3.262138 4.761423 4.653280 6.743806 6.090704 6.001951 6.597059 3.874523 1.775172 0.000000 4.784724 6.503154 5.042119 2.437908 5.262870 3.425733 5.606413 6.542355 4.737063 1.087870 3.288570 2.152152 2.600417 3.423378 2.855015 3.984730 4.568765 5.873508 3.579395 2.555405 4.769646 3.968630 3.070951 3.727720 6.339019 5.096070 5.420211 0.000000 5.765353 6.503845 6.655897 2.310502 5.238306 4.387709 5.808043 6.113455 4.936378 1.094649 3.797343 2.147845 3.059745 3.009819 4.253705 4.298687 4.263280 5.446134 4.952675 4.203991 4.764016 5.493911 4.828561 5.419252 6.263210 5.028208 5.855321 1.758320 0.000000 4.158610 4.870135 4.154678 4.380886 7.067308 4.440542 7.599585 8.579655 6.187073 2.678208 4.756049 2.152628 1.084114 3.390119 3.511747 2.140142 3.869970 7.713262 3.258226 3.635537 3.373823 3.121016 3.522734 3.246989 8.458594 6.305972 6.727764 2.341945 3.196243 0.000000 4.529345 4.869056 7.911057 2.866670 4.491397 3.809171 5.633175 5.808890 3.702887 2.786443 3.206383 2.156542 3.393144 1.083530 4.347541 3.873589 2.137747 4.643467 4.730416 5.193524 3.373881 5.770876 6.163959 6.394184 6.260657 3.140077 4.554375 3.794300 3.115089 4.293919 0.000000 4.027825 2.870446 5.172674 6.184883 8.531720 5.710351 9.290199 10.211831 7.402002 4.650012 6.197744 3.411179 2.154402 3.872466 4.943411 1.082393 3.405633 9.149693 4.064443 5.544964 2.153577 3.845095 5.404725 4.591366 10.228444 7.241494 7.818371 4.657244 5.135568 2.469919 4.955831 0.000000 4.401498 2.871695 8.487773 5.214764 6.547619 5.224244 7.753903 8.016105 5.485483 4.708107 5.095639 3.408898 3.868558 2.154526 5.560286 3.405561 1.082549 6.756020 5.311081 6.664240 2.153330 6.187890 7.397378 7.166955 8.491116 4.734389 6.038102 5.527452 5.082016 4.952413 2.464334 4.298325 0.000000 7.225215 8.838272 10.525090 3.655860 2.130240 5.002552 3.238771 2.154273 2.847819 5.260509 3.817286 5.727791 7.102309 5.176426 6.194794 7.877110 6.180370 1.078572 7.215398 6.726235 7.458932 8.474273 8.058430 8.825948 3.158141 2.523296 3.667684 6.065929 5.409583 7.709045 4.161075 8.937667 6.135226 0.000000 4.882068 8.181348 4.875345 3.144398 4.623981 2.667373 4.404397 6.110444 4.202287 3.337567 2.924535 4.256982 4.664959 5.219550 2.145025 5.860105 6.313346 5.659486 3.382015 1.083149 6.568847 3.872207 2.143605 3.377689 5.376160 5.041046 4.449331 2.684596 4.135760 4.340374 5.363516 6.420252 7.144572 6.255487 0.000000 2.834381 5.477265 2.868214 6.336516 8.089574 4.576110 8.454934 10.067981 6.886358 5.333612 5.639108 4.701420 3.802507 5.451533 3.417166 3.807016 5.464132 9.130941 2.148769 3.870324 4.704350 1.081273 3.408370 2.157036 9.633719 7.153597 6.873762 4.841368 6.253064 3.535113 6.309816 3.561114 6.320939 9.283943 4.953434 0.000000 5.616759 8.580669 2.878361 5.182877 7.085459 4.588109 6.849477 8.509221 6.553326 4.549107 5.155879 5.217074 4.958167 6.470033 3.413259 6.030692 7.333646 8.081657 3.862292 2.148868 7.125254 3.406443 1.082060 2.155314 7.764923 7.291013 6.737607 3.511919 5.204238 4.162949 6.950305 6.194846 8.323301 8.612258 2.472763 4.303139 0.000000 8.950013 11.818036 10.676642 5.012747 3.133051 5.989829 2.099000 2.153834 4.477235 6.761187 5.082837 7.855086 9.030095 7.984018 6.907414 10.156144 9.230204 3.140830 8.268825 6.739185 10.225651 9.293027 7.945260 9.130657 1.078668 5.192338 4.758292 6.979964 6.973742 9.181431 7.261634 11.070335 9.528900 4.170784 5.803498 10.314770 8.079241 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2157045 0.1171953 0.0886701 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= 1.35D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.94D-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= 664 659 659 662 664 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79727237882 -2653.79727238 1 2.646228987853e+03 -1.177516278528e+04 3.717670714375e+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 3.9084 317.23 0.1606 0.000 105 106 0.67797 -2653.65364245 2 Singlet-A 4.3293 286.39 0.0161 0.000 102 106 0.14361 103 106 0.11039 104 106 0.62360 105 106 0.11891 105 107 0.20402 3 Singlet-A 4.5280 273.82 0.0189 0.000 101 106 -0.15583 102 106 0.18805 103 106 -0.38936 104 106 -0.14211 105 107 0.48462 105 109 0.10473 4 Singlet-A 4.6658 265.73 0.0369 0.000 102 106 0.25606 103 106 0.52846 104 106 -0.25833 105 107 0.24966 5 Singlet-A 4.8754 254.31 0.0008 0.000 101 106 0.24699 102 106 0.22900 102 109 -0.11198 104 108 0.22540 105 108 0.49663 105 109 -0.16958 6 Singlet-A 4.9296 251.51 0.0586 0.000 102 106 0.51605 105 107 -0.28581 105 108 -0.22796 105 109 0.26022 7 Singlet-A 4.9919 248.37 0.0061 0.000 101 106 -0.12061 103 106 0.12755 105 108 0.35883 105 109 0.55526 8 Singlet-A 5.0659 244.74 0.0380 0.000 101 106 0.18586 104 107 0.54458 104 108 0.15875 105 107 0.14904 105 108 -0.18728 105 109 0.15986 9 Singlet-A 5.1695 239.84 0.0080 0.000 100 106 -0.15774 101 106 -0.26920 102 106 0.14915 103 107 0.12584 104 107 0.37697 104 108 -0.33575 105 108 0.12388 105 109 -0.14757 10 Singlet-A 5.1981 238.52 0.0066 0.000 100 106 0.16406 101 106 0.35994 102 109 0.11091 103 107 0.10998 104 108 -0.28236 105 111 0.35388 105 112 -0.23686 PT52727.600S Fri Jul 23 00:38:27 2021 GINC-DEPAZ12 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF134 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7972724 RMSD=5.112e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 0.3494204773 2.1092753237 1.6982354908 0 4.8421075185 1.7828843939 1.2668718164 0 -1.1143131212 4.3052601584 -3.0295409076 0 -0.6454405658 -2.3602796145 -0.6750716395 0 -2.2633275815 -3.5465131649 1.5257918507 0 -1.4405876496 -0.1611839968 0.8877104939 0 -3.5367624388 -3.5517160051 1.0403430255 0 -2.6632067332 -5.6384582467 1.0114209477 0 -1.6016915094 -2.3088773811 1.9046348235 0 0.4797737904 -1.2622361578 -1.6348715796 0 -1.273751675 -1.4107745976 0.7167219188 0 1.5510724126 -0.5288851085 -0.8635216309 0 1.9615766453 0.7231247941 -1.3315528674 0 2.1781197587 -1.0628652877 0.2650878997 0 -1.3109277936 0.8435886628 -0.0733888744 0 2.9747906474 1.4331441441 -0.6942256536 0 3.1926920747 -0.3662244585 0.9178285963 0 -1.7616956519 -4.7936623488 1.4908702931 0 -0.5679434861 2.0008825192 0.2063932427 0 -2.0291507523 0.8055220374 -1.2769091035 0 3.576347523 0.8764246048 0.4280227718 0 -0.4973646241 3.0609210837 -0.68870526 0 -1.982522486 1.8572752821 -2.182776792 0 -1.2071575184 2.9714293409 -1.8796403633 0 -3.7268255432 -4.8259988538 0.7515930084 0 -0.6720114158 -2.577034089 2.4104314571 0 -2.2380045649 -1.7623576639 2.598059854 0 -0.1032370778 -0.5708540989 -2.2394787268 0 0.9369065706 -1.9864219498 -2.3166644107 0 1.470992518 1.1624444323 -2.1927318328 0 1.8723031842 -2.0266878265 0.6543947619 0 3.2743125679 2.4088077175 -1.0547010346 0 3.6660962833 -0.7825965635 1.7978486844 0 -0.7621878779 -5.0288612222 1.820995754 0 -2.6331291538 -0.0664110988 -1.4963497162 0 0.1082469001 3.927663655 -0.4625547061 0 -2.538537 1.8052320463 -3.1095958661 0 -4.6602338352 -5.1829363441 0.3455517039 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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_cis CONF134 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2757.5145155690 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 -0.0539069691 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.525135 0.000000 5.414493 7.765339 0.000000 5.157447 7.144938 7.084687 0.000000 6.232506 8.885760 9.149953 2.978004 0.000000 3.002676 6.587520 5.949827 2.812573 3.541822 0.000000 6.897975 9.935529 9.174110 3.566779 1.362837 3.989104 0.000000 8.341164 10.557998 10.844629 4.202629 2.191053 5.613433 2.262395 0.000000 4.834202 7.659752 8.266223 2.751716 1.453625 2.381738 2.456857 3.607042 0.000000 4.742751 6.059936 5.956780 1.842016 4.767842 3.356117 5.341447 6.002709 4.237459 0.000000 3.998601 6.921406 6.836151 1.798172 2.489023 1.272222 3.132025 4.459904 1.524884 2.937160 0.000000 3.868651 4.551238 5.929998 2.866041 5.418906 3.485979 6.216773 6.883553 4.557519 1.510121 3.354777 0.000000 3.701362 4.021487 5.017565 4.090830 6.651620 4.157145 7.357438 8.206576 5.688834 2.495877 4.383641 1.398247 0.000000 3.931988 4.024760 7.107142 3.246487 5.242550 3.780970 6.281344 6.703097 4.304374 2.556164 3.498633 1.397170 2.405393 0.000000 2.738133 6.366979 4.556387 3.327111 4.768379 1.396457 5.051083 6.709874 3.732983 3.174797 2.389103 3.270939 3.508101 3.990312 0.000000 3.615742 2.730402 5.515752 5.243711 7.560645 4.953783 8.381998 9.203467 6.457630 3.791438 5.303655 2.430060 1.391731 2.790167 4.370400 0.000000 3.849848 2.731496 7.480293 4.609214 6.344447 4.637912 7.446336 7.880150 5.266289 3.831324 4.591367 2.427876 2.786045 1.393103 4.767468 2.425681 0.000000 7.221521 9.322626 10.180551 3.443644 1.344706 4.682603 2.212751 1.325245 2.524076 5.221630 3.504472 5.891173 7.229369 5.562691 5.867597 8.122935 6.669073 0.000000 1.754679 5.517317 4.009981 4.450025 5.948843 2.429039 6.351434 7.962269 4.746229 3.890490 3.521080 3.469102 3.224347 4.114713 1.403436 3.699244 4.500191 7.017176 0.000000 4.026023 7.391904 4.019554 3.507016 5.181716 2.442643 5.160240 6.867559 4.472631 3.270851 3.075250 3.843115 3.991952 4.854869 1.402054 5.076698 5.784246 6.251640 2.400875 0.000000 3.680546 1.768470 6.761210 5.432915 7.407380 5.143694 8.401172 9.039695 6.256087 4.291640 5.370111 2.782934 2.393134 2.396338 4.913039 1.389694 1.389704 7.859659 4.299846 5.859474 0.000000 2.705580 5.828175 2.721859 5.423240 7.188937 3.709005 7.480275 9.124719 6.064626 4.532077 4.751217 4.136830 3.453250 5.007350 2.440709 3.834782 5.286095 8.248852 1.389196 2.789118 4.755443 0.000000 4.534724 7.647299 2.731927 4.674263 6.559974 3.714265 6.485472 8.176323 5.848828 4.011789 4.426014 4.463237 4.191276 5.641827 2.434773 5.193325 6.429662 7.601277 2.780250 1.388868 6.219275 2.426254 0.000000 3.995928 6.921473 1.763518 5.494873 7.429404 4.186405 7.516967 9.198287 6.508305 4.563943 5.094040 4.570835 3.923793 5.686431 2.793030 4.610881 6.190674 8.483189 2.387905 2.393765 5.709315 1.389295 1.390835 0.000000 8.099996 10.833719 10.222626 4.196436 2.092437 5.196721 1.320340 1.363410 3.490215 6.007587 4.205062 6.994997 8.215241 7.018991 6.217828 9.283260 8.233890 2.099836 7.542021 6.221812 9.271390 8.643343 7.504617 8.606509 0.000000 4.848922 7.121947 8.783786 3.093221 2.062708 2.957316 3.321738 3.910806 1.091807 4.406788 2.142640 4.455983 5.641745 3.875365 4.275306 6.246566 4.695900 2.635611 5.081922 5.184592 5.822789 6.435968 6.517523 7.033956 4.140227 0.000000 4.742783 8.029246 8.351560 3.688788 2.081733 2.474859 2.704636 4.209795 1.088309 5.055111 2.143088 5.278362 6.265458 5.043233 3.845395 6.944322 5.853617 3.262138 4.761423 4.653280 6.743806 6.090704 6.001951 6.597059 3.874523 1.775172 0.000000 4.784724 6.503154 5.042119 2.437908 5.262870 3.425733 5.606413 6.542355 4.737063 1.087870 3.288570 2.152152 2.600417 3.423378 2.855015 3.984730 4.568765 5.873508 3.579395 2.555405 4.769646 3.968630 3.070951 3.727720 6.339019 5.096070 5.420211 0.000000 5.765353 6.503845 6.655897 2.310502 5.238306 4.387709 5.808043 6.113455 4.936378 1.094649 3.797343 2.147845 3.059745 3.009819 4.253705 4.298687 4.263280 5.446134 4.952675 4.203991 4.764016 5.493911 4.828561 5.419252 6.263210 5.028208 5.855321 1.758320 0.000000 4.158610 4.870135 4.154678 4.380886 7.067308 4.440542 7.599585 8.579655 6.187073 2.678208 4.756049 2.152628 1.084114 3.390119 3.511747 2.140142 3.869970 7.713262 3.258226 3.635537 3.373823 3.121016 3.522734 3.246989 8.458594 6.305972 6.727764 2.341945 3.196243 0.000000 4.529345 4.869056 7.911057 2.866670 4.491397 3.809171 5.633175 5.808890 3.702887 2.786443 3.206383 2.156542 3.393144 1.083530 4.347541 3.873589 2.137747 4.643467 4.730416 5.193524 3.373881 5.770876 6.163959 6.394184 6.260657 3.140077 4.554375 3.794300 3.115089 4.293919 0.000000 4.027825 2.870446 5.172674 6.184883 8.531720 5.710351 9.290199 10.211831 7.402002 4.650012 6.197744 3.411179 2.154402 3.872466 4.943411 1.082393 3.405633 9.149693 4.064443 5.544964 2.153577 3.845095 5.404725 4.591366 10.228444 7.241494 7.818371 4.657244 5.135568 2.469919 4.955831 0.000000 4.401498 2.871695 8.487773 5.214764 6.547619 5.224244 7.753903 8.016105 5.485483 4.708107 5.095639 3.408898 3.868558 2.154526 5.560286 3.405561 1.082549 6.756020 5.311081 6.664240 2.153330 6.187890 7.397378 7.166955 8.491116 4.734389 6.038102 5.527452 5.082016 4.952413 2.464334 4.298325 0.000000 7.225215 8.838272 10.525090 3.655860 2.130240 5.002552 3.238771 2.154273 2.847819 5.260509 3.817286 5.727791 7.102309 5.176426 6.194794 7.877110 6.180370 1.078572 7.215398 6.726235 7.458932 8.474273 8.058430 8.825948 3.158141 2.523296 3.667684 6.065929 5.409583 7.709045 4.161075 8.937667 6.135226 0.000000 4.882068 8.181348 4.875345 3.144398 4.623981 2.667373 4.404397 6.110444 4.202287 3.337567 2.924535 4.256982 4.664959 5.219550 2.145025 5.860105 6.313346 5.659486 3.382015 1.083149 6.568847 3.872207 2.143605 3.377689 5.376160 5.041046 4.449331 2.684596 4.135760 4.340374 5.363516 6.420252 7.144572 6.255487 0.000000 2.834381 5.477265 2.868214 6.336516 8.089574 4.576110 8.454934 10.067981 6.886358 5.333612 5.639108 4.701420 3.802507 5.451533 3.417166 3.807016 5.464132 9.130941 2.148769 3.870324 4.704350 1.081273 3.408370 2.157036 9.633719 7.153597 6.873762 4.841368 6.253064 3.535113 6.309816 3.561114 6.320939 9.283943 4.953434 0.000000 5.616759 8.580669 2.878361 5.182877 7.085459 4.588109 6.849477 8.509221 6.553326 4.549107 5.155879 5.217074 4.958167 6.470033 3.413259 6.030692 7.333646 8.081657 3.862292 2.148868 7.125254 3.406443 1.082060 2.155314 7.764923 7.291013 6.737607 3.511919 5.204238 4.162949 6.950305 6.194846 8.323301 8.612258 2.472763 4.303139 0.000000 8.950013 11.818036 10.676642 5.012747 3.133051 5.989829 2.099000 2.153834 4.477235 6.761187 5.082837 7.855086 9.030095 7.984018 6.907414 10.156144 9.230204 3.140830 8.268825 6.739185 10.225651 9.293027 7.945260 9.130657 1.078668 5.192338 4.758292 6.979964 6.973742 9.181431 7.261634 11.070335 9.528900 4.170784 5.803498 10.314770 8.079241 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2157045 0.1171953 0.0886701 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1124 RedAO= T EigKep= 1.08D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.27D-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= 1225 1225 1225 1225 1225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80111117160 -2653.87969824525 -0.078587073654 -2653.87956115968 0.000137085572 -2653.88026077725 -0.000699617567 -2653.88031244185 -0.000051664603 -2653.88031741306 -0.000004971203 -2653.88031862114 -0.000001208084 -2653.88031865884 -0.000000037700 -2653.88031867268 -0.000000013837 -2653.88031867270 -0.000000000028 -2653.88031867238 0.000000000321 -2653.88031867246 -0.000000000073 -2653.88031867 12 2.645860241977e+03 -1.177538086262e+04 3.718174491297e+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. PT50006.100S Fri Jul 23 01:35:17 2021 GINC-DEPAZ12 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cisCONF134 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8803187 RMSD=6.349e-09 Dipole=0.6437153,-0.5210915,-0.7453584 Quadrupole=-5.3187302,-10.3243359,15.6430661,-10.9906348,1.9820645,-4.1139025 PG=C01 [X(C17H13Cl3N4S1)] 0 0.3494204773 2.1092753237 1.6982354908 0 4.8421075185 1.7828843939 1.2668718164 0 -1.1143131212 4.3052601584 -3.0295409076 0 -0.6454405658 -2.3602796145 -0.6750716395 0 -2.2633275815 -3.5465131649 1.5257918507 0 -1.4405876496 -0.1611839968 0.8877104939 0 -3.5367624388 -3.5517160051 1.0403430255 0 -2.6632067332 -5.6384582467 1.0114209477 0 -1.6016915094 -2.3088773811 1.9046348235 0 0.4797737904 -1.2622361578 -1.6348715796 0 -1.273751675 -1.4107745976 0.7167219188 0 1.5510724126 -0.5288851085 -0.8635216309 0 1.9615766453 0.7231247941 -1.3315528674 0 2.1781197587 -1.0628652877 0.2650878997 0 -1.3109277936 0.8435886628 -0.0733888744 0 2.9747906474 1.4331441441 -0.6942256536 0 3.1926920747 -0.3662244585 0.9178285963 0 -1.7616956519 -4.7936623488 1.4908702931 0 -0.5679434861 2.0008825192 0.2063932427 0 -2.0291507523 0.8055220374 -1.2769091035 0 3.576347523 0.8764246048 0.4280227718 0 -0.4973646241 3.0609210837 -0.68870526 0 -1.982522486 1.8572752821 -2.182776792 0 -1.2071575184 2.9714293409 -1.8796403633 0 -3.7268255432 -4.8259988538 0.7515930084 0 -0.6720114158 -2.577034089 2.4104314571 0 -2.2380045649 -1.7623576639 2.598059854 0 -0.1032370778 -0.5708540989 -2.2394787268 0 0.9369065706 -1.9864219498 -2.3166644107 0 1.470992518 1.1624444323 -2.1927318328 0 1.8723031842 -2.0266878265 0.6543947619 0 3.2743125679 2.4088077175 -1.0547010346 0 3.6660962833 -0.7825965635 1.7978486844 0 -0.7621878779 -5.0288612222 1.820995754 0 -2.6331291538 -0.0664110988 -1.4963497162 0 0.1082469001 3.927663655 -0.4625547061 0 -2.538537 1.8052320463 -3.1095958661 0 -4.6602338352 -5.1829363441 0.3455517039