Gaussian 16 GINC-CIBELES2-323 PAULAPLA Optimization imibenconazole_cis CONF44 octanol EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564780/Gau-27541.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564780/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_cis CONF44 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7243 1.7342 1.731 1.8126 1.7517 1.334 1.4398 1.3356 1.2594 1.388 1.3077 1.31 1.348 1.5144 1.0903 1.0892 1.5009 1.0897 1.0926 1.3902 1.3896 1.3859 1.0833 1.3854 1.0827 1.3962 1.3935 1.3858 1.0818 1.3844 1.0817 1.0789 1.3846 1.3844 1.0822 1.3854 1.0814 1.385 1.0813 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.4575 120.4907 110.0304 129.4102 123.7517 102.5593 102.6981 110.379 108.302 109.6501 109.9965 110.8339 107.6027 114.9394 108.5871 103.6518 111.257 110.8399 107.0367 120.6226 112.6702 126.6989 121.6032 119.7575 118.6107 121.0123 120.2144 118.7711 121.2118 119.8188 118.9671 119.8598 121.8285 118.1466 119.1617 120.1651 120.6731 119.0356 120.2045 120.7524 109.8672 123.0973 127.035 118.9682 119.544 121.4825 121.1523 119.0686 119.7788 119.4838 119.5516 120.9641 118.866 120.2588 120.875 119.2799 119.9096 120.8104 119.1693 119.7606 121.0701 114.8427 121.8403 123.317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66.6849 -58.6405 -172.2044 -0.5287 -179.5504 177.7132 0.4545 -62.0687 177.4604 60.31 114.5973 -5.8736 -123.024 -0.5124 179.7074 -177.4547 2.765 178.3571 -2.7687 110.8251 -73.9329 -0.2623 179.7256 0.3217 -179.909 -0.0313 179.9809 -63.4154 117.6345 56.0347 -122.9154 174.9037 -4.0464 49.9306 -132.0412 173.8543 -8.1175 -67.1683 110.8599 178.2527 -2.2936 0.2026 179.6563 -177.7457 2.8125 0.3413 -179.1005 -0.3866 179.7446 -179.848 0.2831 -0.6866 -179.7007 178.7599 -0.2543 -5.6804 175.1644 178.9039 -0.2514 -174.8066 4.9813 0.5139 -179.6982 179.7672 0.0318 -0.3647 179.8999 -179.239 0.4962 -0.2304 179.5048 -179.367 0.4821 -0.2165 179.6326 -0.3028 179.8216 179.9109 0.0352 -179.6341 0.4396 0.5178 -179.4085 179.8892 -0.185 -0.2364 179.6895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2722.6620436265 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 1.05D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.39D-07 NBFU= 658 Berny optimization. local minimum Step number 61 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00119 0.00152 0.00297 0.00427 0.00880 0.00954 0.01304 0.01528 0.01761 0.01861 0.02038 0.02123 0.02168 0.02244 0.02249 0.02260 0.02268 0.02282 0.02288 0.02291 0.02297 0.02362 0.02365 0.02486 0.02569 0.02644 0.02834 0.03076 0.04157 0.05215 0.05879 0.06218 0.06480 0.07201 0.08955 0.11708 0.12662 0.13008 0.14316 0.15047 0.15400 0.15601 0.15804 0.15916 0.15975 0.16066 0.16122 0.16591 0.18038 0.19112 0.20485 0.20797 0.21827 0.22353 0.22741 0.23086 0.23277 0.23455 0.23737 0.23965 0.24051 0.24690 0.25051 0.25164 0.27711 0.29073 0.29111 0.31088 0.32033 0.32370 0.32579 0.33771 0.34152 0.34707 0.34783 0.35209 0.35672 0.35703 0.35768 0.35784 0.35793 0.35843 0.36028 0.36165 0.36731 0.39293 0.41668 0.41961 0.42567 0.44316 0.44402 0.45172 0.46572 0.46790 0.47452 0.47904 0.48111 0.48448 0.49356 0.50434 0.52636 0.54128 0.57310 0.59759 0.61202 0.67090 0.74153 -2.87953194e-06 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 3.32772 3.34224 3.33401 3.49276 3.35515 2.56991 2.74299 2.54611 2.39787 2.64718 2.49536 2.50064 2.57477 2.88107 2.06391 2.06057 2.84569 2.05805 2.06496 2.64340 2.63952 2.63046 2.05013 2.63242 2.04681 2.65426 2.64939 2.63011 2.04646 2.62498 2.04610 2.03921 2.63029 2.62392 2.04777 2.62414 2.04443 2.62983 2.04563 2.03965 1.76634 2.11087 1.91444 2.25778 2.15524 1.79110 1.79827 1.97316 1.88048 1.89805 1.90081 1.91377 1.89597 1.99192 1.88555 1.79262 1.94869 1.94506 1.89140 2.10056 2.00020 2.18155 2.11054 2.10023 2.07241 2.11247 2.09254 2.07814 2.11362 2.08898 2.08049 2.13894 2.08656 2.05348 2.07318 2.10595 2.10405 2.07313 2.10464 2.10526 1.91993 2.14339 2.21986 2.09423 2.06369 2.12524 2.12107 2.06690 2.09520 2.08044 2.08128 2.12146 2.07034 2.09937 2.11347 2.07707 2.10055 2.10556 2.07749 2.08673 2.11895 2.00103 2.12722 2.15493 1.13969 -1.03884 -3.03558 0.20474 -2.89401 3.12856 0.00028 -1.21008 2.97183 0.91982 1.91530 -0.18598 -2.23798 -0.00085 3.13992 -3.12767 0.01309 -3.04598 0.04806 1.32149 -1.92085 0.00037 3.13857 0.00099 -3.13972 -0.00086 -3.13901 -0.67299 2.51372 1.41665 -1.67981 -2.79406 0.39266 1.09009 -2.04642 -3.04856 0.09812 -0.93067 2.21600 -3.12817 0.00342 0.00842 3.14001 3.13366 0.00735 -0.00296 -3.12927 -0.00205 3.13768 -3.13372 0.00601 -0.00868 -3.13111 3.11770 -0.00472 -0.08036 3.05411 -3.12301 0.01145 -3.06871 0.07975 -0.02297 3.12549 3.12898 -0.01008 -0.01075 3.13337 -3.12369 0.01537 -0.00128 3.13778 3.13853 -0.00591 0.00395 -3.14049 0.01875 -3.12862 -3.12981 0.00600 3.13770 -0.00865 -0.00102 3.13582 3.13435 -0.00246 -0.00145 -3.13826 0.00002 0.00002 -0.00002 0.00002 0.00005 -0.00000 0.00001 -0.00008 0.00007 -0.00000 -0.00005 -0.00004 -0.00004 0.00000 -0.00004 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00005 -0.00000 0.00004 0.00001 -0.00001 0.00021 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00005 -0.00005 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00010 -0.00004 -0.00004 -0.00005 -0.00006 -0.00011 -0.00013 -0.00013 0.00001 0.00003 0.00008 0.00010 -0.00004 0.00000 -0.00013 -0.00014 0.00006 -0.00000 0.00002 0.00000 -0.00005 0.00001 -0.00015 -0.00018 -0.00016 -0.00020 -0.00012 -0.00015 0.00013 0.00014 0.00012 0.00013 0.00012 0.00013 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00006 0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 3.32771 3.34224 3.33401 3.49276 3.35515 2.56991 2.74300 2.54612 2.39787 2.64717 2.49536 2.50064 2.57477 2.88108 2.06391 2.06057 2.84569 2.05806 2.06496 2.64340 2.63952 2.63046 2.05013 2.63242 2.04681 2.65425 2.64939 2.63011 2.04646 2.62499 2.04611 2.03921 2.63029 2.62392 2.04777 2.62414 2.04443 2.62983 2.04563 2.03965 1.76633 2.11087 1.91445 2.25777 2.15526 1.79110 1.79827 1.97312 1.88047 1.89805 1.90085 1.91377 1.89598 1.99192 1.88554 1.79263 1.94869 1.94505 1.89140 2.10056 2.00018 2.18157 2.11053 2.10023 2.07242 2.11246 2.09254 2.07814 2.11362 2.08897 2.08050 2.13897 2.08654 2.05348 2.07319 2.10595 2.10405 2.07312 2.10464 2.10526 1.91993 2.14340 2.21986 2.09424 2.06369 2.12524 2.12107 2.06690 2.09519 2.08044 2.08128 2.12146 2.07035 2.09936 2.11348 2.07707 2.10055 2.10556 2.07751 2.08672 2.11895 2.00103 2.12722 2.15493 1.13969 -1.03884 -3.03558 0.20477 -2.89402 3.12846 0.00024 -1.21011 2.97177 0.91976 1.91519 -0.18611 -2.23811 -0.00083 3.13995 -3.12759 0.01319 -3.04602 0.04806 1.32137 -1.92099 0.00043 3.13857 0.00102 -3.13972 -0.00092 -3.13900 -0.67314 2.51354 1.41649 -1.68001 -2.79418 0.39250 1.09021 -2.04629 -3.04843 0.09825 -0.93055 2.21613 -3.12819 0.00342 0.00839 3.14000 3.13368 0.00738 -0.00294 -3.12924 -0.00204 3.13770 -3.13373 0.00601 -0.00870 -3.13111 3.11768 -0.00474 -0.08032 3.05411 -3.12295 0.01148 -3.06872 0.07975 -0.02300 3.12547 3.12898 -0.01008 -0.01076 3.13337 -3.12369 0.01537 -0.00128 3.13777 3.13850 -0.00593 0.00395 -3.14048 0.01877 -3.12861 -3.12982 0.00599 3.13769 -0.00866 -0.00104 3.13579 3.13436 -0.00245 -0.00144 -3.13825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000024 0.000612 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.751930e-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 1.761 1.7686 1.7643 1.8483 1.7755 1.3599 1.4515 1.3473 1.2689 1.4008 1.3205 1.3233 1.3625 1.5246 1.0922 1.0904 1.5059 1.0891 1.0927 1.3988 1.3968 1.392 1.0849 1.393 1.0831 1.4046 1.402 1.3918 1.0829 1.3891 1.0828 1.0791 1.3919 1.3885 1.0836 1.3886 1.0819 1.3916 1.0825 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.204 120.9439 109.6896 129.3613 123.4863 102.6226 103.0334 113.0535 107.7437 108.7505 108.9086 109.651 108.6308 114.1287 108.0339 102.7096 111.6518 111.4435 108.3695 120.3534 114.6029 124.9933 120.9248 120.3341 118.7405 121.0353 119.8936 119.0686 121.1013 119.6895 119.2035 122.5524 119.551 117.6558 118.7847 120.662 120.5532 118.7813 120.5867 120.6227 110.004 122.8073 127.1887 119.9905 118.2408 121.7674 121.5282 118.4246 120.046 119.2005 119.2485 121.5509 118.6218 120.285 121.093 119.0071 120.3524 120.6397 119.0317 119.5606 121.4072 114.6504 121.8808 123.4685 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 65.2992 -59.5212 -173.9259 11.731 -165.8146 179.2533 0.0161 -69.3324 170.273 52.7021 109.7386 -10.656 -128.227 -0.0485 179.904 -179.2023 0.7502 -174.522 2.7537 75.7159 -110.0564 0.0212 179.8271 0.057 -179.8929 -0.0495 -179.8519 -38.5597 144.0258 81.1683 -96.2463 -160.0879 22.4976 62.4574 -117.2515 -174.6695 5.6217 -53.3236 126.9676 -179.2311 0.1958 0.4823 179.9092 179.5455 0.4212 -0.1697 -179.294 -0.1176 179.7759 -179.5492 0.3444 -0.4976 -179.3991 178.6309 -0.2706 -4.604 174.9874 -178.9353 0.6561 -175.824 4.5694 -1.3161 179.0773 179.2775 -0.5776 -0.6162 179.5287 -178.9744 0.8806 -0.0733 179.7818 179.8248 -0.3385 0.2265 -179.9368 1.0745 -179.2565 -179.3251 0.3439 179.7768 -0.4957 -0.0585 179.669 179.585 -0.1411 -0.0831 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0488544093 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.477937 0.000000 5.375115 9.231685 0.000000 4.815209 7.005591 8.437781 0.000000 5.725438 9.281405 7.447125 3.118218 0.000000 2.941287 6.308875 5.898380 2.627209 3.430759 0.000000 6.216166 9.851071 7.164108 3.744409 1.333969 3.637550 0.000000 7.874968 11.217225 9.214578 4.476705 2.165492 5.417734 2.237869 0.000000 4.359158 8.017206 6.707731 2.721601 1.439844 2.481783 2.408682 3.571665 0.000000 4.723821 6.012110 8.611771 1.812635 4.679538 2.839159 4.989084 6.036646 4.164076 0.000000 3.690186 6.928194 6.734925 1.751740 2.425971 1.259402 2.966320 4.396114 1.514438 2.759658 0.000000 3.846045 4.511732 8.358599 2.798714 5.558179 3.013552 5.991708 7.190070 4.691818 1.500930 3.279289 0.000000 3.926071 3.986602 8.972350 3.249703 6.006892 3.808657 6.692980 7.652223 5.008927 2.524365 3.838884 1.390219 0.000000 3.648630 3.984718 7.847769 3.942590 6.369297 3.286738 6.612583 8.101618 5.451229 2.500825 3.995635 1.389591 2.390358 0.000000 2.693442 6.695742 4.513663 3.952905 3.908242 1.388016 3.936514 5.953418 2.936794 4.184578 2.335620 4.169744 4.894557 4.116212 0.000000 3.832291 2.700662 9.106802 4.567709 7.119466 4.648227 7.824967 8.885389 5.975200 3.799650 4.880956 2.416382 1.385927 2.769882 5.482857 0.000000 3.557373 2.700400 8.002048 5.091345 7.436476 4.235427 7.761629 9.283069 6.360974 3.784685 5.012860 2.417764 2.773468 1.385415 4.804430 2.410588 0.000000 6.844849 10.171497 8.694441 3.655021 1.335628 4.630717 2.187212 1.310037 2.509755 5.367978 3.496425 6.354034 6.661976 7.327312 5.219340 7.834225 8.417183 0.000000 1.724293 5.998143 3.976917 4.881178 5.025502 2.409518 5.217054 7.146757 3.843264 4.964608 3.347936 4.528389 5.014843 4.269338 1.396221 5.251134 4.549660 6.291899 0.000000 3.979542 8.000185 3.984847 4.741733 3.927029 2.430776 3.539812 5.732880 3.377072 5.080598 3.127206 5.328227 6.177996 5.226365 1.393530 6.840648 5.996504 5.253458 2.393120 0.000000 3.641376 1.734221 8.636897 5.331631 7.755380 4.817878 8.293269 9.621365 6.577984 4.277913 5.376242 2.777534 2.390171 2.386959 5.432839 1.385785 1.384364 8.628447 5.026861 6.749392 0.000000 2.691653 6.779508 2.693153 6.209633 5.940324 3.684355 5.994907 7.998865 4.858794 6.302198 4.597261 5.854218 6.335159 5.440016 2.426098 6.435079 5.559714 7.219828 1.384650 2.777125 6.059704 0.000000 4.492954 8.611518 2.700812 6.098227 5.037690 3.694958 4.596792 6.755617 4.496124 6.391749 4.436072 6.494420 7.295468 6.221064 2.419616 7.794035 6.799624 6.328816 2.768752 1.384409 7.557698 2.412039 0.000000 3.974100 8.060576 1.730959 6.712820 5.932858 4.167980 5.721395 7.814847 5.119254 6.901557 5.023035 6.704173 7.350053 6.299391 2.782717 7.607450 6.599591 7.224306 2.385095 2.389617 7.248022 1.385382 1.384986 0.000000 7.477794 10.978298 8.311140 4.454656 2.061090 4.855526 1.307665 1.347953 3.442469 5.774568 4.070163 6.935073 7.607302 7.654275 5.239748 8.818457 8.864329 2.075933 6.523250 4.789521 9.376559 7.284665 5.770464 6.946475 0.000000 4.526926 7.940199 7.383709 2.894504 2.061050 3.187947 3.289001 3.891563 1.090323 4.473949 2.147473 4.865757 4.879011 5.780373 3.719472 5.788963 6.579894 2.632313 4.368808 4.343590 6.569230 5.406330 5.386523 5.837386 4.109839 0.000000 4.092038 8.163711 5.758302 3.683414 2.077045 2.655417 2.714869 4.157076 1.089157 4.915302 2.157100 5.261769 5.598601 5.811761 2.551685 6.399251 6.596788 3.211650 3.302815 2.819348 6.849922 4.093980 3.712039 4.254262 3.850895 1.758783 0.000000 4.927091 6.477561 8.199257 2.394208 4.724390 2.713775 4.737788 6.033101 4.349358 1.089685 2.908337 2.150847 3.422351 2.597456 3.926893 4.566361 3.981448 5.535982 4.848602 4.608866 4.773983 6.092011 5.897730 6.523452 5.542883 4.894017 4.987269 0.000000 5.728985 6.468661 9.692922 2.326852 5.304195 3.908607 5.621326 6.360746 4.964708 1.092585 3.679084 2.147870 2.891546 3.166718 5.264014 4.176826 4.371592 5.782131 6.053404 6.104518 4.764813 7.393264 7.432782 7.984036 6.220234 5.175686 5.817219 1.754649 0.000000 4.544165 4.831285 9.547827 2.970000 5.732999 4.172892 6.564367 7.218838 4.830560 2.743701 3.863939 2.149913 1.083330 3.378281 5.342340 2.130657 3.856707 6.192275 5.575686 6.580893 3.366641 6.923367 7.760544 7.895814 7.358140 4.518330 5.552545 3.792573 2.904032 0.000000 4.101729 4.831923 7.559726 4.204095 6.384452 3.271277 6.405590 8.039191 5.612295 2.698091 4.127722 2.144614 3.375140 1.082674 3.985696 3.852432 2.131768 7.406998 4.313455 4.874096 3.364479 5.381135 5.838689 6.044896 7.434266 6.123777 5.920588 2.334656 3.375601 4.279408 0.000000 4.401778 2.850649 9.767758 5.203497 7.664920 5.474100 8.495783 9.394062 6.493233 4.667182 5.570055 3.394585 2.144224 3.851631 6.270926 1.081755 3.391997 8.275318 5.947275 7.650845 2.149435 7.083081 8.572613 8.313635 9.452966 6.137595 6.918971 5.523602 4.949083 2.450968 4.934168 0.000000 3.961744 2.852179 7.850963 6.003054 8.177054 4.835237 8.385863 10.049929 7.108991 4.644304 5.769069 3.395436 3.855096 2.144097 5.179316 3.392643 1.081656 9.232456 4.801349 6.257577 2.148901 5.602227 6.895869 6.597065 9.523605 7.415167 7.234105 4.647652 5.240362 4.938336 2.453965 4.288488 0.000000 7.001989 10.129116 9.283877 3.823045 2.126440 5.092226 3.213357 2.140765 2.846959 5.624765 3.875305 6.499367 6.583920 7.589309 5.751411 7.712658 8.598941 1.078916 6.680819 5.977313 8.639443 7.655901 7.046742 7.807717 3.134702 2.527203 3.599828 5.984281 5.965941 5.972719 7.813127 8.020290 9.484162 0.000000 4.832620 8.672260 4.839795 4.514581 3.440448 2.663161 2.751629 4.989252 3.287318 4.956299 3.085220 5.501795 6.447187 5.532310 2.139723 7.284119 6.488887 4.710732 3.374166 1.082175 7.291810 3.859297 2.139120 3.371497 3.919156 4.356613 2.945082 4.385638 5.886999 6.757565 5.090732 8.121307 6.809753 5.563675 0.000000 2.836857 6.564563 2.844433 6.995852 6.865557 4.551022 7.013316 8.955343 5.698624 7.019957 5.448763 6.380566 6.710366 5.886706 3.403413 6.591267 5.754963 8.109878 2.143738 3.858461 6.118340 1.081364 3.394120 2.150857 8.301898 6.112237 4.930751 6.888934 8.097985 7.337909 5.930398 7.143367 5.705348 8.461647 4.940624 0.000000 5.574207 9.655873 2.856297 6.820353 5.434856 4.566680 4.781824 6.899649 5.144383 7.162457 5.206951 7.400691 8.265406 7.130174 3.395505 8.822824 7.769213 6.658379 3.850027 2.139770 8.585425 3.393691 1.081285 2.149759 5.812384 6.083764 4.362763 6.580733 8.161998 8.701988 6.654328 9.618538 7.828412 7.464117 2.461039 4.290700 0.000000 8.264380 11.756493 8.632563 5.286472 3.101271 5.561759 2.088714 2.139802 4.426311 6.424663 4.921905 7.647748 8.433152 8.271918 5.863475 9.657474 9.520408 3.117224 7.186259 5.218713 10.139272 7.856511 6.092685 7.366404 1.078937 5.161264 4.741709 6.048671 6.825090 8.239343 7.930813 10.347468 10.113741 4.147391 4.237794 8.904512 5.962102 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1780031 0.1294586 0.0809028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4.812979 0.000000 5.423058 8.890836 0.000000 4.555510 7.006892 8.518320 0.000000 4.905719 8.856392 7.900626 3.006510 0.000000 3.059898 6.416773 5.958743 2.653168 3.614954 0.000000 5.922250 9.874526 8.182427 3.550801 1.359938 4.061476 0.000000 6.906797 10.541561 9.952895 4.311054 2.187747 5.681344 2.258521 0.000000 3.503614 7.664615 6.711460 2.780391 1.451528 2.480598 2.446714 3.605268 0.000000 4.786665 6.057716 8.679333 1.848291 4.757397 2.881618 5.195926 6.145108 4.213208 0.000000 3.343297 6.852196 6.794911 1.775468 2.482844 1.268898 3.118322 4.482442 1.524598 2.800661 0.000000 4.031858 4.551990 8.347617 2.821239 5.457993 3.118342 6.149549 7.019585 4.607606 1.505875 3.288041 0.000000 4.205645 4.024148 9.114783 3.360884 5.827175 4.116491 6.722410 7.186359 5.047153 2.527735 4.010313 1.398826 0.000000 3.811623 4.023544 7.540534 3.868232 6.196949 3.138797 6.832244 7.988615 5.126409 2.518574 3.789642 1.396775 2.405552 0.000000 2.747082 6.634923 4.560942 3.989173 4.212928 1.400826 4.632781 6.388246 2.917808 4.220859 2.352413 4.197951 5.118282 3.853696 0.000000 4.178694 2.732586 9.150432 4.635090 6.816698 4.922264 7.816121 8.256063 5.881797 3.811406 4.977957 2.429420 1.391979 2.788317 5.653629 0.000000 3.784803 2.731004 7.573760 5.021360 7.142973 4.136707 7.916123 8.973344 5.955923 3.806417 4.805071 2.429326 2.789165 1.393018 4.535211 2.426905 0.000000 5.644269 9.324982 9.043934 3.564454 1.347346 4.755832 2.213475 1.323282 2.530401 5.402272 3.530991 6.068016 6.167572 6.989082 5.426294 7.140028 7.871227 0.000000 1.760954 6.002597 4.014873 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3.412029 2.155890 3.871248 6.542990 1.082940 3.406324 7.487257 6.219644 7.865521 2.154580 7.290459 8.749930 8.481340 9.071081 5.914003 7.235956 5.546830 4.887259 2.471409 4.954270 0.000000 4.141444 2.870634 7.175417 5.899388 7.860591 4.620409 8.579034 9.791350 6.595085 4.673541 5.474810 3.410780 3.871890 2.155879 4.747452 3.407050 1.082752 8.681920 4.502568 5.585450 2.152707 5.164828 6.146456 5.945432 9.673647 6.488202 6.828787 4.690626 5.387356 4.956729 2.472478 4.298891 0.000000 5.409633 8.875787 9.275283 3.817863 2.134319 5.072353 3.240043 2.154476 2.860733 5.571771 3.854736 6.014930 5.878425 6.977706 5.724537 6.721545 7.714143 1.079102 5.953232 6.672571 7.578116 7.023259 7.637390 7.779228 3.161408 2.541103 3.658167 6.189486 5.951064 5.390703 7.358940 6.932749 8.562777 0.000000 4.887545 8.405290 4.880131 4.826539 4.896229 2.623585 4.695768 6.852143 4.062008 4.987127 3.467294 5.436386 6.617005 5.071954 2.141537 7.353381 5.991987 6.237372 3.380910 1.083633 7.059748 3.872337 2.146856 3.381587 5.985219 4.896270 3.541363 4.300565 5.932580 7.150009 4.338424 8.324075 6.084181 6.844535 0.000000 2.838625 6.484574 2.870449 6.863285 6.547522 4.607444 7.265720 8.635337 5.169633 7.052281 5.263000 6.417904 6.861173 5.759862 3.419945 6.712944 5.577697 7.492354 2.150950 3.870601 6.076757 1.081866 3.407677 2.156482 8.449722 4.969902 4.601875 6.999504 8.125007 7.581021 5.706469 7.338535 5.387206 7.441365 4.954150 0.000000 5.624030 9.263467 2.877671 7.058458 6.622414 4.569267 6.505307 8.609928 5.659235 7.207973 5.462130 7.331348 8.404427 6.670351 3.413923 8.843708 7.204744 7.933744 3.863322 2.149152 8.279489 3.404777 1.082502 2.154991 7.779752 6.274082 4.805275 6.576605 8.222687 9.065407 5.953031 9.772295 6.984693 8.451152 2.478106 4.302125 0.000000 7.972447 11.755927 10.070023 5.039197 3.133660 6.058300 2.100989 2.154858 4.472478 6.681447 5.089723 7.822291 8.319429 8.650091 6.696564 9.507682 9.804856 3.143957 7.602087 6.884418 10.172389 8.531286 7.879789 8.637261 1.079337 5.194036 4.731360 6.732029 6.927753 7.938717 8.538525 10.035744 10.523409 4.174394 6.462846 9.319138 8.243237 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1555261 0.1384757 0.0836577 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= 663 663 663 663 663 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 2657.7350552918 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455205265 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2702.0100255029 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492799225 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2696.9405279783 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0477105899 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2678.0208427690 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0462829612 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2661.9394673778 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456762223 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2659.1762642799 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0458644765 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2669.8304330544 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0463880139 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2670.1123344003 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0465252425 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2683.4144947129 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474398651 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2688.8687125628 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0477753763 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.8456466869 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0484834317 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2691.7002547949 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0478856426 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2707.9205034293 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0488226867 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2700.3968291785 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483870737 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.1294467996 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483932774 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2707.5589277953 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0487888936 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2708.3360795012 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489252848 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.3670535887 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486100931 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2708.3364882440 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0488762669 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2705.2534973378 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0487004070 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2705.5089002317 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0487022879 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2705.2099509052 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486773789 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.9824097761 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486708775 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.2596351288 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486399146 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2705.0261122214 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486732981 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.4599060475 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486409939 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2694.2978063498 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481476361 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2703.1943289892 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0485753562 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.2291066731 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486386658 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2702.4569786589 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0485503753 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.7956894694 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486621744 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2703.8604683140 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486168994 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2689.7683655062 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476810596 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2695.4759271081 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480624770 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2702.2132134151 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0485199807 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2705.1984761885 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486767866 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2692.5071626795 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482400589 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.9286187015 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0485499326 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.5220483355 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486494613 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2703.8930196882 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486245792 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.0289555361 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486299142 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.0834397142 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0484988121 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.3133200315 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486367829 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.0779199693 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486299208 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2703.9747892866 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486269362 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2703.9345729732 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486257759 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2683.3369827780 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476095792 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2699.9562308838 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483775473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2702.3724101595 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0485278779 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2713.9338593210 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489486368 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.2960936630 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491182451 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2705.1690619560 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486846196 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2700.3753693793 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481610020 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.6912732036 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483066393 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2705.0906806553 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486806409 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2699.3487487044 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0485622578 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2707.9189234858 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0488140298 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2702.5710966172 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0485881612 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.8454793702 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486742402 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2705.0724045950 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486801374 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.03D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 665 661 661 661 665 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20142226711 -2653.40486143873 -0.203439171620 -2653.73228879704 -0.327427358312 -2653.76964080585 -0.037352008805 -2653.80089185493 -0.031251049079 -2653.80156065346 -0.000668798536 -2653.80168079160 -0.000120138136 -2653.80168989335 -0.000009101745 -2653.80169060864 -0.000000715298 -2653.80169082593 -0.000000217289 -2653.80169083338 -0.000000007443 -2653.80169083499 -0.000000001610 -2653.80169083525 -0.000000000260 -2653.80169083540 -0.000000000152 -2653.80169083527 0.000000000132 -2653.80169083543 -0.000000000167 -2653.80169084 16 2.647027542962e+03 -1.170708022495e+04 3.683646233567e+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. 2.38424392e-01 -9.21668392e-01 -3.02399612e-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 0.013480913 0.001849533 0.007661108 0.008907903 0.011658596 0.003469561 -0.008311554 0.012844871 -0.000908835 0.000853140 -0.011878187 0.003834782 0.005046730 0.004352351 0.009109414 0.004195390 0.002426661 -0.006579756 -0.003981356 0.011305339 -0.014492454 -0.006783586 -0.014149008 0.001059137 0.001882817 0.006648336 0.006670155 0.002963557 -0.001204768 -0.006349520 -0.001667137 -0.002206743 0.003737729 0.000602258 -0.001504112 -0.001792672 0.000365024 -0.003473608 0.003531027 -0.001605473 0.000223930 -0.004621987 -0.002068441 0.000743170 -0.000096298 0.002301657 -0.000908506 0.004630829 0.000065082 0.003212056 -0.004198782 0.007009540 -0.002514173 0.014354453 -0.006242639 0.001361893 -0.003334217 -0.003262834 -0.003196287 -0.003259734 -0.004479731 -0.005642739 -0.001552479 0.001587131 0.004595395 0.001980451 -0.004284790 -0.001634489 -0.002340543 0.004291528 -0.006217045 0.000667476 -0.010836827 -0.007393114 -0.011166482 0.000356310 -0.001007549 0.000770723 -0.000324537 0.000704262 -0.001360448 -0.000809856 0.000721241 0.000067254 0.000676734 -0.001012734 0.000640801 -0.000107673 -0.000716926 0.000357222 -0.000891801 -0.000108275 -0.000877704 0.000803928 0.000543287 0.000767274 0.000374733 0.001114847 -0.000146726 0.000512118 0.000447198 0.000159732 0.000517498 -0.000954103 0.000230728 0.000314409 0.000540713 0.000262885 -0.001063793 0.000538574 -0.000375954 -0.000386371 -0.000109888 -0.000508150 0.014492454 0.004921543 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80734152413 -2653.80801556712 -0.000674042985 -2653.80801878595 -0.000003218829 -2653.80802240241 -0.000003616465 -2653.80802287132 -0.000000468908 -2653.80802294620 -0.000000074873 -2653.80802295359 -0.000000007400 -2653.80802295411 -0.000000000518 -2653.80802295460 -0.000000000488 -2653.80802295448 0.000000000125 -2653.80802295445 0.000000000031 -2653.80802295 11 2.646228197409e+03 -1.167082087821e+04 3.665768757974e+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) PT678439.600S Fri Jul 23 07:29:08 2021 -4.80497735e-02 -2.13900205e-01 4.53256045e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.808023 7.759E-9 2.33E-5 -3.9112317,-11.0108429,14.9220746,-12.7648702,1.9066286,2.9598407 C01 [X(C17H13Cl3N4S1)] 0.1829132 -0.2033319 -0.4227316 0.000009886 -0.000025232 0.000014357 0.000019135 0.000009215 -0.000007385 0.000019607 -0.000010559 0.000020067 0.000035956 0.000018234 0.000011815 0.000008499 -0.000047779 0.000064726 -0.000001598 0.000067199 -0.000022224 -0.000014077 -0.000034351 0.000038008 0.000009329 0.000055904 -0.000028767 0.000011128 -0.000002832 0.000036576 -0.000006309 -0.000018843 -0.000023142 -0.000062794 -0.000031285 0.000026625 -0.000019503 -0.000015670 0.000009843 0.000038228 -0.000013454 -0.000017746 0.000023191 0.000031135 -0.000027504 -0.000006926 0.000051139 -0.000010180 0.000011064 -0.000012762 0.000016767 -0.000010693 0.000019694 0.000008742 -0.000049416 0.000012900 -0.000058389 -0.000005361 -0.000002194 -0.000021224 -0.000037127 -0.000036247 -0.000014688 -0.000021795 -0.000011925 0.000018560 -0.000025207 0.000035776 -0.000000073 0.000010539 -0.000011035 -0.000004735 0.000047052 -0.000004751 0.000031365 0.000025741 0.000005859 -0.000013187 -0.000018543 0.000016308 -0.000037422 0.000035674 -0.000024213 0.000014217 0.000003342 -0.000012803 -0.000010932 -0.000002966 -0.000008926 0.000019923 -0.000004828 -0.000001007 -0.000005929 0.000003185 -0.000005575 -0.000001982 -0.000004135 -0.000008748 0.000002487 0.000001747 -0.000001032 0.000001589 -0.000005505 -0.000001808 -0.000017453 0.000000803 0.000003860 0.000000415 -0.000008269 0.000006870 -0.000000081 -0.000006358 -0.000000466 -0.000012772 -0.000002697 0.000009405 -0.000000270 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-CIBELES2-323 PAULAPLA Optimization imibenconazole_cis CONF44 octanol EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF44 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF44/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 1.761 1.7686 1.7643 1.8483 1.7755 1.3599 1.4515 1.3473 1.2689 1.4008 1.3205 1.3233 1.3625 1.5246 1.0922 1.0904 1.5059 1.0891 1.0927 1.3988 1.3968 1.392 1.0849 1.393 1.0831 1.4046 1.402 1.3918 1.0829 1.3891 1.0828 1.0791 1.3919 1.3885 1.0836 1.3886 1.0819 1.3916 1.0825 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.204 120.9439 109.6896 129.3613 123.4863 102.6226 103.0334 113.0535 107.7437 108.7505 108.9086 109.651 108.6308 114.1287 108.0339 102.7096 111.6518 111.4435 108.3695 120.3534 114.6029 124.9933 120.9248 120.3341 118.7405 121.0353 119.8936 119.0686 121.1013 119.6895 119.2035 122.5524 119.551 117.6558 118.7847 120.662 120.5532 118.7813 120.5867 120.6227 110.004 122.8073 127.1887 119.9905 118.2408 121.7674 121.5282 118.4246 120.046 119.2005 119.2485 121.5509 118.6218 120.285 121.093 119.0071 120.3524 120.6397 119.0317 119.5606 121.4072 114.6504 121.8808 123.4685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 65.2992 -59.5212 -173.9259 11.731 -165.8146 179.2533 0.0161 -69.3324 170.273 52.7021 109.7386 -10.656 -128.227 -0.0485 179.904 -179.2023 0.7502 -174.522 2.7537 75.7159 -110.0564 0.0212 179.8271 0.057 -179.8929 -0.0495 -179.8519 -38.5597 144.0258 81.1683 -96.2463 -160.0879 22.4976 62.4574 -117.2515 -174.6695 5.6217 -53.3236 126.9676 -179.2311 0.1958 0.4823 179.9092 179.5455 0.4212 -0.1697 -179.294 -0.1176 179.7759 -179.5492 0.3444 -0.4976 -179.3991 178.6309 -0.2706 -4.604 174.9874 -178.9353 0.6561 -175.824 4.5694 -1.3161 179.0773 179.2775 -0.5776 -0.6162 179.5287 -178.9744 0.8806 -0.0733 179.7818 179.8248 -0.3385 0.2265 -179.9368 1.0745 -179.2565 -179.3251 0.3439 179.7768 -0.4957 -0.0585 179.669 179.585 -0.1411 -0.0831 -179.8092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00061 0.00173 0.00353 0.00457 0.00884 0.01026 0.01476 0.01657 0.01695 0.01724 0.01746 0.01842 0.02023 0.02178 0.02191 0.02332 0.02422 0.02510 0.02520 0.02553 0.02577 0.02689 0.02830 0.02862 0.02889 0.02933 0.03204 0.03718 0.04786 0.05050 0.05242 0.05472 0.05788 0.06732 0.07293 0.09070 0.09162 0.10903 0.11154 0.11218 0.11524 0.11695 0.11712 0.11817 0.12176 0.12480 0.12564 0.13231 0.14636 0.15136 0.15355 0.15550 0.16462 0.16938 0.17089 0.17997 0.18284 0.19079 0.19180 0.19259 0.19575 0.20488 0.20899 0.21312 0.22588 0.23058 0.23445 0.24939 0.24992 0.25288 0.25383 0.28956 0.29355 0.30959 0.31719 0.33152 0.33637 0.33972 0.34436 0.34575 0.34803 0.35506 0.35801 0.35945 0.36068 0.36123 0.36140 0.36334 0.36916 0.37187 0.37344 0.37874 0.40126 0.41133 0.41737 0.42038 0.44235 0.44730 0.45506 0.46283 0.46326 0.46565 0.48172 0.49794 0.50533 0.50872 0.55382 0.74392 Angle between quadratic step and forces= 81.62 degrees. 1 2 3 0.03160202 0.00032753 0.00000004 0.00017030 0.00000020 0.00000020 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 3.32772 3.34224 3.33401 3.49276 3.35515 2.56991 2.74299 2.54611 2.39787 2.64718 2.49536 2.50064 2.57477 2.88107 2.06391 2.06057 2.84569 2.05805 2.06496 2.64340 2.63952 2.63046 2.05013 2.63242 2.04681 2.65426 2.64939 2.63011 2.04646 2.62498 2.04610 2.03921 2.63029 2.62392 2.04777 2.62414 2.04443 2.62983 2.04563 2.03965 1.76634 2.11087 1.91444 2.25778 2.15524 1.79110 1.79827 1.97316 1.88048 1.89805 1.90081 1.91377 1.89597 1.99192 1.88555 1.79262 1.94869 1.94506 1.89140 2.10056 2.00020 2.18155 2.11054 2.10023 2.07241 2.11247 2.09254 2.07814 2.11362 2.08898 2.08049 2.13894 2.08656 2.05348 2.07318 2.10595 2.10405 2.07313 2.10464 2.10526 1.91993 2.14339 2.21986 2.09423 2.06369 2.12524 2.12107 2.06690 2.09520 2.08044 2.08128 2.12146 2.07034 2.09937 2.11347 2.07707 2.10055 2.10556 2.07749 2.08673 2.11895 2.00103 2.12722 2.15493 1.13969 -1.03884 -3.03558 0.20474 -2.89401 3.12856 0.00028 -1.21008 2.97183 0.91982 1.91530 -0.18598 -2.23798 -0.00085 3.13992 -3.12767 0.01309 -3.04598 0.04806 1.32149 -1.92085 0.00037 3.13857 0.00099 -3.13972 -0.00086 -3.13901 -0.67299 2.51372 1.41665 -1.67981 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0.00002 0.00058 0.00101 0.00002 0.00002 -0.00100 0.00017 -0.00022 0.00092 0.00009 0.00006 -0.00044 -0.00069 0.00001 0.00103 -0.00029 0.00031 0.00047 -0.00132 0.00096 -0.00107 0.00103 0.00005 0.00013 -0.00011 -0.00000 -0.00019 -0.00017 0.00037 0.00128 -0.00121 -0.00007 -0.00013 0.00014 -0.00001 0.00014 -0.00010 -0.00002 0.00000 -0.00004 0.00004 0.00007 -0.00017 0.00011 0.00002 -0.00009 0.00007 0.00006 -0.00008 0.00003 -0.00005 0.00000 0.00005 0.00003 -0.00018 0.00015 0.00006 -0.00003 -0.00003 -0.00006 -0.00000 0.00006 0.01611 0.01561 0.01553 -0.01160 -0.01414 -0.00067 -0.00001 0.00534 0.00469 0.00463 0.00454 0.00388 0.00383 -0.00001 -0.00013 0.00072 0.00061 -0.00757 -0.00481 -0.00135 -0.00133 0.00004 -0.00024 0.00003 0.00016 -0.00004 0.00024 -0.01419 -0.01686 -0.01398 -0.01664 -0.01330 -0.01596 0.01722 0.01715 0.01677 0.01671 0.01769 0.01763 -0.00087 0.00010 -0.00081 0.00016 0.00024 -0.00008 0.00019 -0.00014 0.00052 0.00101 -0.00044 0.00006 0.00070 -0.00070 0.00102 -0.00038 -0.00122 -0.00043 -0.00117 -0.00038 0.00013 0.00006 0.00023 0.00015 0.00169 0.00041 0.00119 -0.00009 -0.00228 -0.00101 -0.00089 0.00039 0.00103 0.00106 0.00024 0.00028 0.00004 -0.00012 0.00012 -0.00004 -0.00038 0.00004 -0.00042 0.00001 0.00025 -0.00018 0.00041 -0.00002 0.00057 0.00008 0.00008 -0.00015 -0.00002 -0.00008 0.00021 -0.00026 0.00010 -0.00002 -0.00006 -0.00001 -0.00012 0.00017 -0.00034 -0.00016 -0.00038 0.00001 -0.00011 0.00027 0.00015 -0.00006 0.00008 0.00013 -0.00018 -0.00021 0.00014 0.00020 -0.00001 0.00015 -0.00000 -0.00004 0.00010 -0.00017 -0.00001 -0.00010 -0.00004 0.00014 -0.00003 -0.00001 0.00151 -0.00061 0.00002 0.00058 0.00101 0.00002 0.00002 -0.00100 0.00017 -0.00022 0.00092 0.00009 0.00006 -0.00044 -0.00069 0.00001 0.00103 -0.00029 0.00031 0.00047 -0.00132 0.00096 -0.00107 0.00103 0.00005 0.00013 -0.00011 -0.00000 -0.00019 -0.00017 0.00037 0.00128 -0.00121 -0.00007 -0.00013 0.00014 -0.00001 0.00014 -0.00010 -0.00002 0.00000 -0.00004 0.00004 0.00007 -0.00017 0.00011 0.00002 -0.00009 0.00007 0.00006 -0.00008 0.00003 -0.00005 0.00000 0.00005 0.00003 -0.00018 0.00015 0.00006 -0.00003 -0.00003 -0.00006 -0.00000 0.00006 0.01611 0.01561 0.01553 -0.01160 -0.01414 -0.00067 -0.00001 0.00534 0.00469 0.00463 0.00454 0.00388 0.00383 -0.00001 -0.00013 0.00072 0.00061 -0.00757 -0.00481 -0.00135 -0.00133 0.00004 -0.00024 0.00003 0.00016 -0.00004 0.00024 -0.01419 -0.01686 -0.01398 -0.01664 -0.01330 -0.01596 0.01722 0.01715 0.01677 0.01671 0.01769 0.01763 -0.00087 0.00010 -0.00081 0.00016 0.00024 -0.00008 0.00019 -0.00014 0.00052 0.00101 -0.00044 0.00006 0.00070 -0.00070 0.00102 -0.00038 -0.00122 -0.00043 -0.00117 -0.00038 0.00013 0.00006 0.00023 0.00015 0.00169 0.00041 0.00119 -0.00009 -0.00228 -0.00101 -0.00089 0.00039 0.00103 0.00106 0.00024 0.00028 0.00004 -0.00012 0.00012 -0.00004 -0.00038 0.00004 -0.00042 0.00001 0.00025 -0.00018 0.00041 -0.00002 3.32829 3.34232 3.33409 3.49262 3.35512 2.56984 2.74320 2.54585 2.39797 2.64716 2.49530 2.50063 2.57465 2.88125 2.06357 2.06041 2.84531 2.05806 2.06485 2.64367 2.63967 2.63040 2.05020 2.63256 2.04663 2.65405 2.64952 2.63031 2.04645 2.62513 2.04610 2.03917 2.63039 2.62375 2.04776 2.62404 2.04439 2.62997 2.04560 2.03964 1.76785 2.11026 1.91446 2.25836 2.15626 1.79113 1.79829 1.97215 1.88066 1.89784 1.90174 1.91386 1.89603 1.99148 1.88486 1.79263 1.94972 1.94477 1.89172 2.10103 1.99888 2.18250 2.10946 2.10125 2.07246 2.11259 2.09243 2.07813 2.11342 2.08881 2.08086 2.14022 2.08535 2.05341 2.07305 2.10609 2.10404 2.07327 2.10453 2.10524 1.91993 2.14335 2.21990 2.09430 2.06352 2.12535 2.12109 2.06680 2.09527 2.08050 2.08120 2.12149 2.07029 2.09937 2.11352 2.07709 2.10037 2.10571 2.07756 2.08670 2.11892 2.00096 2.12722 2.15500 1.15579 -1.02323 -3.02005 0.19315 -2.90815 3.12789 0.00027 -1.20474 2.97651 0.92446 1.91984 -0.18210 -2.23415 -0.00086 3.13978 -3.12694 0.01370 -3.05356 0.04325 1.32015 -1.92218 0.00040 3.13833 0.00103 -3.13957 -0.00091 -3.13877 -0.68719 2.49687 1.40267 -1.69646 -2.80736 0.37669 1.10730 -2.02927 -3.03178 0.11483 -0.91298 2.23363 -3.12904 0.00351 0.00761 3.14017 3.13390 0.00727 -0.00277 -3.12941 -0.00154 3.13870 -3.13417 0.00607 -0.00798 -3.13180 3.11872 -0.00510 -0.08158 3.05368 -3.12418 0.01108 -3.06857 0.07981 -0.02274 3.12564 3.13067 -0.00967 -0.00957 3.13328 -3.12598 0.01436 -0.00217 3.13818 3.13956 -0.00485 0.00420 -3.14021 0.01880 -3.12874 -3.12969 0.00596 3.13731 -0.00861 -0.00144 3.13582 3.13459 -0.00265 -0.00104 -3.13828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000024 0.144207 0.031633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.646462e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2705.0724045950 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486801374 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.812979 0.000000 5.423058 8.890836 0.000000 4.555510 7.006892 8.518320 0.000000 4.905719 8.856392 7.900626 3.006510 0.000000 3.059898 6.416773 5.958743 2.653168 3.614954 0.000000 5.922250 9.874526 8.182427 3.550801 1.359938 4.061476 0.000000 6.906797 10.541561 9.952895 4.311054 2.187747 5.681344 2.258521 0.000000 3.503614 7.664615 6.711460 2.780391 1.451528 2.480598 2.446714 3.605268 0.000000 4.786665 6.057716 8.679333 1.848291 4.757397 2.881618 5.195926 6.145108 4.213208 0.000000 3.343297 6.852196 6.794911 1.775468 2.482844 1.268898 3.118322 4.482442 1.524598 2.800661 0.000000 4.031858 4.551990 8.347617 2.821239 5.457993 3.118342 6.149549 7.019585 4.607606 1.505875 3.288041 0.000000 4.205645 4.024148 9.114783 3.360884 5.827175 4.116491 6.722410 7.186359 5.047153 2.527735 4.010313 1.398826 0.000000 3.811623 4.023544 7.540534 3.868232 6.196949 3.138797 6.832244 7.988615 5.126409 2.518574 3.789642 1.396775 2.405552 0.000000 2.747082 6.634923 4.560942 3.989173 4.212928 1.400826 4.632781 6.388246 2.917808 4.220859 2.352413 4.197951 5.118282 3.853696 0.000000 4.178694 2.732586 9.150432 4.635090 6.816698 4.922264 7.816121 8.256063 5.881797 3.811406 4.977957 2.429420 1.391979 2.788317 5.653629 0.000000 3.784803 2.731004 7.573760 5.021360 7.142973 4.136707 7.916123 8.973344 5.955923 3.806417 4.805071 2.429326 2.789165 1.393018 4.535211 2.426905 0.000000 5.644269 9.324982 9.043934 3.564454 1.347346 4.755832 2.213475 1.323282 2.530401 5.402272 3.530991 6.068016 6.167572 6.989082 5.426294 7.140028 7.871227 0.000000 1.760954 6.002597 4.014873 4.778419 4.821791 2.460185 5.503749 6.991239 3.392605 5.000700 3.172379 4.588920 5.228100 4.126489 1.404572 5.441266 4.389440 5.877705 0.000000 4.033985 7.768590 4.021584 4.936655 4.889289 2.421804 4.955679 6.984280 3.813976 5.119754 3.360079 5.292974 6.358786 4.823985 1.401995 6.931388 5.548388 6.202736 2.401345 0.000000 3.956258 1.768639 8.404836 5.313278 7.397770 4.908712 8.337030 9.071669 6.273448 4.289231 5.297131 2.783427 2.395922 2.394439 5.378539 1.391794 1.389080 7.916721 5.039106 6.554189 0.000000 2.712543 6.650173 2.723762 6.145293 5.877801 3.733219 6.470855 8.020879 4.506224 6.339713 4.484704 5.877623 6.501161 5.238953 2.443092 6.553537 5.297655 6.941100 1.391890 2.788759 5.971969 0.000000 4.541561 8.297420 2.733486 6.264361 5.922058 3.702597 5.994688 8.002694 4.823563 6.433020 4.613100 6.447439 7.448667 5.811947 2.435058 7.846952 6.304305 7.209463 2.780822 1.388520 7.310258 2.424682 0.000000 4.003555 7.782591 1.764283 6.761526 6.341816 4.194795 6.665608 8.462349 5.098002 6.938653 5.051883 6.678992 7.493031 5.972458 2.796663 7.666636 6.179924 7.525115 2.391110 2.395561 7.040857 1.388634 1.391647 0.000000 6.980007 10.786139 9.422940 4.238725 2.092361 5.268006 1.320487 1.362509 3.486231 5.977195 4.213657 7.003716 7.429638 7.843480 5.920780 8.567693 8.936307 2.102551 6.731548 6.275556 9.240876 7.708337 7.297251 7.942505 0.000000 3.024569 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1555261 0.1384757 0.0836577 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.03D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 665 661 661 661 665 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80802295458 -2653.80802295431 0.000000000275 -2653.80802295 2 2.646228198014e+03 -1.167082088004e+04 3.665768759203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11710 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= 750000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.62D+02 6.78D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 5.09D+01 1.08D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 4.60D-01 5.34D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.17D-03 3.75D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 9.83D-06 2.51D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.13D-08 1.32D-05. 66 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.11D-11 4.84D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 5.65D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 753 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.379 -43.699 442.424 50.730 28.032 323.877 430.112 -55.041 497.294 64.616 43.406 398.189 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT120681.600S Fri Jul 23 09:34:57 2021 -4.80497349e-02 -2.13900398e-01 4.53255963e-01 3.90378822e+02 -4.36986529e+01 4.42424465e+02 5.07298523e+01 2.80323543e+01 3.23876961e+02 -6.2395 -3.7793 -0.0016 -0.0013 0.0013 1.1723 6.9811 13.4212 24.1866 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 5.1492 13.2173 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-0.000034351 0.000038006 0.000009328 0.000055905 -0.000028766 0.000011125 -0.000002838 0.000036575 -0.000006315 -0.000018846 -0.000023137 -0.000062793 -0.000031291 0.000026623 -0.000019506 -0.000015676 0.000009828 0.000038234 -0.000013455 -0.000017738 0.000023192 0.000031146 -0.000027502 -0.000006925 0.000051136 -0.000010175 0.000011063 -0.000012773 0.000016766 -0.000010703 0.000019690 0.000008734 -0.000049418 0.000012897 -0.000058391 -0.000005364 -0.000002192 -0.000021229 -0.000037121 -0.000036256 -0.000014687 -0.000021785 -0.000011911 0.000018568 -0.000025199 0.000035768 -0.000000069 0.000010537 -0.000011033 -0.000004735 0.000047045 -0.000004738 0.000031364 0.000025740 0.000005857 -0.000013184 -0.000018541 0.000016309 -0.000037420 0.000035673 -0.000024211 0.000014217 0.000003341 -0.000012802 -0.000010934 -0.000002965 -0.000008926 0.000019923 -0.000004828 -0.000001007 -0.000005929 0.000003185 -0.000005575 -0.000001980 -0.000004135 -0.000008748 0.000002488 0.000001747 -0.000001032 0.000001590 -0.000005503 -0.000001808 -0.000017451 0.000000802 0.000003859 0.000000414 -0.000008269 0.000006871 -0.000000080 -0.000006360 -0.000000465 -0.000012774 -0.000002697 0.000009407 -0.000000270 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_cis CONF44 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2705.0724045950 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486801374 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.812979 0.000000 5.423058 8.890836 0.000000 4.555510 7.006892 8.518320 0.000000 4.905719 8.856392 7.900626 3.006510 0.000000 3.059898 6.416773 5.958743 2.653168 3.614954 0.000000 5.922250 9.874526 8.182427 3.550801 1.359938 4.061476 0.000000 6.906797 10.541561 9.952895 4.311054 2.187747 5.681344 2.258521 0.000000 3.503614 7.664615 6.711460 2.780391 1.451528 2.480598 2.446714 3.605268 0.000000 4.786665 6.057716 8.679333 1.848291 4.757397 2.881618 5.195926 6.145108 4.213208 0.000000 3.343297 6.852196 6.794911 1.775468 2.482844 1.268898 3.118322 4.482442 1.524598 2.800661 0.000000 4.031858 4.551990 8.347617 2.821239 5.457993 3.118342 6.149549 7.019585 4.607606 1.505875 3.288041 0.000000 4.205645 4.024148 9.114783 3.360884 5.827175 4.116491 6.722410 7.186359 5.047153 2.527735 4.010313 1.398826 0.000000 3.811623 4.023544 7.540534 3.868232 6.196949 3.138797 6.832244 7.988615 5.126409 2.518574 3.789642 1.396775 2.405552 0.000000 2.747082 6.634923 4.560942 3.989173 4.212928 1.400826 4.632781 6.388246 2.917808 4.220859 2.352413 4.197951 5.118282 3.853696 0.000000 4.178694 2.732586 9.150432 4.635090 6.816698 4.922264 7.816121 8.256063 5.881797 3.811406 4.977957 2.429420 1.391979 2.788317 5.653629 0.000000 3.784803 2.731004 7.573760 5.021360 7.142973 4.136707 7.916123 8.973344 5.955923 3.806417 4.805071 2.429326 2.789165 1.393018 4.535211 2.426905 0.000000 5.644269 9.324982 9.043934 3.564454 1.347346 4.755832 2.213475 1.323282 2.530401 5.402272 3.530991 6.068016 6.167572 6.989082 5.426294 7.140028 7.871227 0.000000 1.760954 6.002597 4.014873 4.778419 4.821791 2.460185 5.503749 6.991239 3.392605 5.000700 3.172379 4.588920 5.228100 4.126489 1.404572 5.441266 4.389440 5.877705 0.000000 4.033985 7.768590 4.021584 4.936655 4.889289 2.421804 4.955679 6.984280 3.813976 5.119754 3.360079 5.292974 6.358786 4.823985 1.401995 6.931388 5.548388 6.202736 2.401345 0.000000 3.956258 1.768639 8.404836 5.313278 7.397770 4.908712 8.337030 9.071669 6.273448 4.289231 5.297131 2.783427 2.395922 2.394439 5.378539 1.391794 1.389080 7.916721 5.039106 6.554189 0.000000 2.712543 6.650173 2.723762 6.145293 5.877801 3.733219 6.470855 8.020879 4.506224 6.339713 4.484704 5.877623 6.501161 5.238953 2.443092 6.553537 5.297655 6.941100 1.391890 2.788759 5.971969 0.000000 4.541561 8.297420 2.733486 6.264361 5.922058 3.702597 5.994688 8.002694 4.823563 6.433020 4.613100 6.447439 7.448667 5.811947 2.435058 7.846952 6.304305 7.209463 2.780822 1.388520 7.310258 2.424682 0.000000 4.003555 7.782591 1.764283 6.761526 6.341816 4.194795 6.665608 8.462349 5.098002 6.938653 5.051883 6.678992 7.493031 5.972458 2.796663 7.666636 6.179924 7.525115 2.391110 2.395561 7.040857 1.388634 1.391647 0.000000 6.980007 10.786139 9.422940 4.238725 2.092361 5.268006 1.320487 1.362509 3.486231 5.977195 4.213657 7.003716 7.429638 7.843480 5.920780 8.567693 8.936307 2.102551 6.731548 6.275556 9.240876 7.708337 7.297251 7.942505 0.000000 3.024569 7.162667 6.896795 3.164440 2.065445 3.028899 3.317038 3.915405 1.092173 4.526884 2.143931 4.630305 4.785397 5.184870 3.368831 5.447059 5.809812 2.645949 3.418134 4.466403 5.907034 4.512213 5.347704 5.351381 4.142395 0.000000 3.570686 8.086376 5.829943 3.700942 2.076887 2.649847 2.687674 4.180607 1.090405 4.952518 2.152092 5.292255 5.852334 5.571672 2.564896 6.584460 6.339836 3.246474 3.011083 3.196968 6.787421 3.884566 4.018873 4.296673 3.849236 1.772779 0.000000 5.085000 6.535480 8.296840 2.418384 5.025824 2.690169 5.235933 6.522052 4.448056 1.089075 2.946032 2.159620 3.432532 2.622513 3.946429 4.587678 4.013329 5.864088 4.930305 4.589182 4.796286 6.181768 5.909547 6.579644 6.127328 4.956748 5.001601 0.000000 5.771307 6.547778 9.767330 2.344982 5.338395 3.939996 5.707844 6.402293 5.022757 1.092730 3.712747 2.159829 2.811233 3.283101 5.299047 4.144304 4.480560 5.799209 6.083411 6.152711 4.804782 7.428699 7.484304 8.026258 6.301682 5.313066 5.845045 1.769245 0.000000 4.814731 4.873028 9.864082 3.181946 5.617473 4.595814 6.531150 6.682522 5.080510 2.736054 4.194621 2.155542 1.084882 3.392106 5.711486 2.140559 3.874019 5.741434 5.889059 6.959971 3.377067 7.210657 8.114984 8.206910 7.062104 4.783901 6.014000 3.789770 2.724128 0.000000 4.178934 4.872171 7.098939 4.076280 6.274957 2.898483 6.722814 8.139376 5.210147 2.717574 3.801256 2.150070 3.389413 1.083125 3.506876 3.871352 2.141494 7.219921 4.025709 4.211121 3.374491 5.045060 5.199066 5.542070 7.811926 5.466624 5.507308 2.365538 3.542222 4.290996 0.000000 4.773999 2.871018 9.916434 5.314881 7.337690 5.832881 8.422534 8.608959 6.484716 4.682354 5.748708 3.412029 2.155890 3.871248 6.542990 1.082940 3.406324 7.487257 6.219644 7.865521 2.154580 7.290459 8.749930 8.481340 9.071081 5.914003 7.235956 5.546830 4.887259 2.471409 4.954270 0.000000 4.141444 2.870634 7.175417 5.899388 7.860591 4.620409 8.579034 9.791350 6.595085 4.673541 5.474810 3.410780 3.871890 2.155879 4.747452 3.407050 1.082752 8.681920 4.502568 5.585450 2.152707 5.164828 6.146456 5.945432 9.673647 6.488202 6.828787 4.690626 5.387356 4.956729 2.472478 4.298891 0.000000 5.409633 8.875787 9.275283 3.817863 2.134319 5.072353 3.240043 2.154476 2.860733 5.571771 3.854736 6.014930 5.878425 6.977706 5.724537 6.721545 7.714143 1.079102 5.953232 6.672571 7.578116 7.023259 7.637390 7.779228 3.161408 2.541103 3.658167 6.189486 5.951064 5.390703 7.358940 6.932749 8.562777 0.000000 4.887545 8.405290 4.880131 4.826539 4.896229 2.623585 4.695768 6.852143 4.062008 4.987127 3.467294 5.436386 6.617005 5.071954 2.141537 7.353381 5.991987 6.237372 3.380910 1.083633 7.059748 3.872337 2.146856 3.381587 5.985219 4.896270 3.541363 4.300565 5.932580 7.150009 4.338424 8.324075 6.084181 6.844535 0.000000 2.838625 6.484574 2.870449 6.863285 6.547522 4.607444 7.265720 8.635337 5.169633 7.052281 5.263000 6.417904 6.861173 5.759862 3.419945 6.712944 5.577697 7.492354 2.150950 3.870601 6.076757 1.081866 3.407677 2.156482 8.449722 4.969902 4.601875 6.999504 8.125007 7.581021 5.706469 7.338535 5.387206 7.441365 4.954150 0.000000 5.624030 9.263467 2.877671 7.058458 6.622414 4.569267 6.505307 8.609928 5.659235 7.207973 5.462130 7.331348 8.404427 6.670351 3.413923 8.843708 7.204744 7.933744 3.863322 2.149152 8.279489 3.404777 1.082502 2.154991 7.779752 6.274082 4.805275 6.576605 8.222687 9.065407 5.953031 9.772295 6.984693 8.451152 2.478106 4.302125 0.000000 7.972447 11.755927 10.070023 5.039197 3.133660 6.058300 2.100989 2.154858 4.472478 6.681447 5.089723 7.822291 8.319429 8.650091 6.696564 9.507682 9.804856 3.143957 7.602087 6.884418 10.172389 8.531286 7.879789 8.637261 1.079337 5.194036 4.731360 6.732029 6.927753 7.938717 8.538525 10.035744 10.523409 4.174394 6.462846 9.319138 8.243237 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1555261 0.1384757 0.0836577 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.03D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 665 660 660 661 665 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80802295442 -2653.80802295417 0.000000000246 -2653.80802295 2 2.646228197831e+03 -1.167082087837e+04 3.665768757717e+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. PT1671.100S Fri Jul 23 09:36:46 2021 GINC-CIBELES2-323 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_cis CONF44 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.808023 RMSD=5.296e-10 Dipole=0.1829133,-0.203332,-0.4227315 Quadrupole=-3.9112329,-11.010841,14.9220739,-12.7648681,1.9066276,2.9598408 PG=C01 [X(C17H13Cl3N4S1)] 0 0.2916172738 1.2292220909 1.4519058639 0 5.015446817 2.0096493132 0.9608512879 0 -3.302340897 4.7595624558 -0.5555092963 0 0.2559992512 -2.9757326254 -0.3001671189 0 -2.3589374067 -2.8899097472 1.1809964069 0 -0.5774304108 -0.5286144049 -0.8970815067 0 -3.2271648755 -3.3820568141 0.2571972287 0 -2.912208515 -4.8711676996 1.9258093804 0 -1.7565604179 -1.5796747288 1.0155846117 0 1.5777111986 -2.3634530085 -1.4378709484 0 -0.7526784953 -1.5244991714 -0.1305290759 0 2.4473365883 -1.2851660278 -0.8473553221 0 3.2365323105 -1.5351973849 0.2801947544 0 2.4743032461 -0.0099692198 -1.4166754927 0 -1.2568963795 0.6877191744 -0.7515775435 0 4.0291077339 -0.5357234951 0.8374046274 0 3.2656478571 1.0019842967 -0.8779526981 0 -2.1844792204 -3.7923961141 2.1660969366 0 -0.931843476 1.6202083062 0.2472352214 0 -2.2213443285 1.0586521271 -1.6991204174 0 4.0273333717 0.726260761 0.2504781028 0 -1.5474946615 2.8667360536 0.3143189363 0 -2.8577593827 2.2914627531 -1.6430649413 0 -2.5108062966 3.1847561191 -0.6339413102 0 -3.5288492775 -4.5699265455 0.7487632923 0 -1.2444298593 -1.3287873139 1.9470461047 0 -2.5478888493 -0.8490409822 0.8454192355 0 1.1024469865 -2.0356193297 -2.3613067684 0 2.151887911 -3.2689510657 -1.6487101814 0 3.2287430594 -2.5185501497 0.7383707236 0 1.8605289162 0.2037940882 -2.2831318721 0 4.6350117341 -0.7349654144 1.7125861805 0 3.2728184781 1.9902535152 -1.3202467379 0 -1.5346338679 -3.6186293464 3.0098778772 0 -2.470607953 0.3545740708 -2.4842339569 0 -1.2779033164 3.5671607925 1.0935231493 0 -3.6083419554 2.5534904928 -2.3777602022 0 -4.21393323 -5.2368765775 0.2479583926 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_cis CONF44 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2705.0724045950 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486801374 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.812979 0.000000 5.423058 8.890836 0.000000 4.555510 7.006892 8.518320 0.000000 4.905719 8.856392 7.900626 3.006510 0.000000 3.059898 6.416773 5.958743 2.653168 3.614954 0.000000 5.922250 9.874526 8.182427 3.550801 1.359938 4.061476 0.000000 6.906797 10.541561 9.952895 4.311054 2.187747 5.681344 2.258521 0.000000 3.503614 7.664615 6.711460 2.780391 1.451528 2.480598 2.446714 3.605268 0.000000 4.786665 6.057716 8.679333 1.848291 4.757397 2.881618 5.195926 6.145108 4.213208 0.000000 3.343297 6.852196 6.794911 1.775468 2.482844 1.268898 3.118322 4.482442 1.524598 2.800661 0.000000 4.031858 4.551990 8.347617 2.821239 5.457993 3.118342 6.149549 7.019585 4.607606 1.505875 3.288041 0.000000 4.205645 4.024148 9.114783 3.360884 5.827175 4.116491 6.722410 7.186359 5.047153 2.527735 4.010313 1.398826 0.000000 3.811623 4.023544 7.540534 3.868232 6.196949 3.138797 6.832244 7.988615 5.126409 2.518574 3.789642 1.396775 2.405552 0.000000 2.747082 6.634923 4.560942 3.989173 4.212928 1.400826 4.632781 6.388246 2.917808 4.220859 2.352413 4.197951 5.118282 3.853696 0.000000 4.178694 2.732586 9.150432 4.635090 6.816698 4.922264 7.816121 8.256063 5.881797 3.811406 4.977957 2.429420 1.391979 2.788317 5.653629 0.000000 3.784803 2.731004 7.573760 5.021360 7.142973 4.136707 7.916123 8.973344 5.955923 3.806417 4.805071 2.429326 2.789165 1.393018 4.535211 2.426905 0.000000 5.644269 9.324982 9.043934 3.564454 1.347346 4.755832 2.213475 1.323282 2.530401 5.402272 3.530991 6.068016 6.167572 6.989082 5.426294 7.140028 7.871227 0.000000 1.760954 6.002597 4.014873 4.778419 4.821791 2.460185 5.503749 6.991239 3.392605 5.000700 3.172379 4.588920 5.228100 4.126489 1.404572 5.441266 4.389440 5.877705 0.000000 4.033985 7.768590 4.021584 4.936655 4.889289 2.421804 4.955679 6.984280 3.813976 5.119754 3.360079 5.292974 6.358786 4.823985 1.401995 6.931388 5.548388 6.202736 2.401345 0.000000 3.956258 1.768639 8.404836 5.313278 7.397770 4.908712 8.337030 9.071669 6.273448 4.289231 5.297131 2.783427 2.395922 2.394439 5.378539 1.391794 1.389080 7.916721 5.039106 6.554189 0.000000 2.712543 6.650173 2.723762 6.145293 5.877801 3.733219 6.470855 8.020879 4.506224 6.339713 4.484704 5.877623 6.501161 5.238953 2.443092 6.553537 5.297655 6.941100 1.391890 2.788759 5.971969 0.000000 4.541561 8.297420 2.733486 6.264361 5.922058 3.702597 5.994688 8.002694 4.823563 6.433020 4.613100 6.447439 7.448667 5.811947 2.435058 7.846952 6.304305 7.209463 2.780822 1.388520 7.310258 2.424682 0.000000 4.003555 7.782591 1.764283 6.761526 6.341816 4.194795 6.665608 8.462349 5.098002 6.938653 5.051883 6.678992 7.493031 5.972458 2.796663 7.666636 6.179924 7.525115 2.391110 2.395561 7.040857 1.388634 1.391647 0.000000 6.980007 10.786139 9.422940 4.238725 2.092361 5.268006 1.320487 1.362509 3.486231 5.977195 4.213657 7.003716 7.429638 7.843480 5.920780 8.567693 8.936307 2.102551 6.731548 6.275556 9.240876 7.708337 7.297251 7.942505 0.000000 3.024569 7.162667 6.896795 3.164440 2.065445 3.028899 3.317038 3.915405 1.092173 4.526884 2.143931 4.630305 4.785397 5.184870 3.368831 5.447059 5.809812 2.645949 3.418134 4.466403 5.907034 4.512213 5.347704 5.351381 4.142395 0.000000 3.570686 8.086376 5.829943 3.700942 2.076887 2.649847 2.687674 4.180607 1.090405 4.952518 2.152092 5.292255 5.852334 5.571672 2.564896 6.584460 6.339836 3.246474 3.011083 3.196968 6.787421 3.884566 4.018873 4.296673 3.849236 1.772779 0.000000 5.085000 6.535480 8.296840 2.418384 5.025824 2.690169 5.235933 6.522052 4.448056 1.089075 2.946032 2.159620 3.432532 2.622513 3.946429 4.587678 4.013329 5.864088 4.930305 4.589182 4.796286 6.181768 5.909547 6.579644 6.127328 4.956748 5.001601 0.000000 5.771307 6.547778 9.767330 2.344982 5.338395 3.939996 5.707844 6.402293 5.022757 1.092730 3.712747 2.159829 2.811233 3.283101 5.299047 4.144304 4.480560 5.799209 6.083411 6.152711 4.804782 7.428699 7.484304 8.026258 6.301682 5.313066 5.845045 1.769245 0.000000 4.814731 4.873028 9.864082 3.181946 5.617473 4.595814 6.531150 6.682522 5.080510 2.736054 4.194621 2.155542 1.084882 3.392106 5.711486 2.140559 3.874019 5.741434 5.889059 6.959971 3.377067 7.210657 8.114984 8.206910 7.062104 4.783901 6.014000 3.789770 2.724128 0.000000 4.178934 4.872171 7.098939 4.076280 6.274957 2.898483 6.722814 8.139376 5.210147 2.717574 3.801256 2.150070 3.389413 1.083125 3.506876 3.871352 2.141494 7.219921 4.025709 4.211121 3.374491 5.045060 5.199066 5.542070 7.811926 5.466624 5.507308 2.365538 3.542222 4.290996 0.000000 4.773999 2.871018 9.916434 5.314881 7.337690 5.832881 8.422534 8.608959 6.484716 4.682354 5.748708 3.412029 2.155890 3.871248 6.542990 1.082940 3.406324 7.487257 6.219644 7.865521 2.154580 7.290459 8.749930 8.481340 9.071081 5.914003 7.235956 5.546830 4.887259 2.471409 4.954270 0.000000 4.141444 2.870634 7.175417 5.899388 7.860591 4.620409 8.579034 9.791350 6.595085 4.673541 5.474810 3.410780 3.871890 2.155879 4.747452 3.407050 1.082752 8.681920 4.502568 5.585450 2.152707 5.164828 6.146456 5.945432 9.673647 6.488202 6.828787 4.690626 5.387356 4.956729 2.472478 4.298891 0.000000 5.409633 8.875787 9.275283 3.817863 2.134319 5.072353 3.240043 2.154476 2.860733 5.571771 3.854736 6.014930 5.878425 6.977706 5.724537 6.721545 7.714143 1.079102 5.953232 6.672571 7.578116 7.023259 7.637390 7.779228 3.161408 2.541103 3.658167 6.189486 5.951064 5.390703 7.358940 6.932749 8.562777 0.000000 4.887545 8.405290 4.880131 4.826539 4.896229 2.623585 4.695768 6.852143 4.062008 4.987127 3.467294 5.436386 6.617005 5.071954 2.141537 7.353381 5.991987 6.237372 3.380910 1.083633 7.059748 3.872337 2.146856 3.381587 5.985219 4.896270 3.541363 4.300565 5.932580 7.150009 4.338424 8.324075 6.084181 6.844535 0.000000 2.838625 6.484574 2.870449 6.863285 6.547522 4.607444 7.265720 8.635337 5.169633 7.052281 5.263000 6.417904 6.861173 5.759862 3.419945 6.712944 5.577697 7.492354 2.150950 3.870601 6.076757 1.081866 3.407677 2.156482 8.449722 4.969902 4.601875 6.999504 8.125007 7.581021 5.706469 7.338535 5.387206 7.441365 4.954150 0.000000 5.624030 9.263467 2.877671 7.058458 6.622414 4.569267 6.505307 8.609928 5.659235 7.207973 5.462130 7.331348 8.404427 6.670351 3.413923 8.843708 7.204744 7.933744 3.863322 2.149152 8.279489 3.404777 1.082502 2.154991 7.779752 6.274082 4.805275 6.576605 8.222687 9.065407 5.953031 9.772295 6.984693 8.451152 2.478106 4.302125 0.000000 7.972447 11.755927 10.070023 5.039197 3.133660 6.058300 2.100989 2.154858 4.472478 6.681447 5.089723 7.822291 8.319429 8.650091 6.696564 9.507682 9.804856 3.143957 7.602087 6.884418 10.172389 8.531286 7.879789 8.637261 1.079337 5.194036 4.731360 6.732029 6.927753 7.938717 8.538525 10.035744 10.523409 4.174394 6.462846 9.319138 8.243237 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1555261 0.1384757 0.0836577 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.03D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 665 660 660 661 665 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80802295441 -2653.80802295 1 2.646228197786e+03 -1.167082087895e+04 3.665768758341e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1378 299.63 0.0985 0.000 105 106 0.67314 -2653.65596004 2 Singlet-A 4.6219 268.26 0.0293 0.000 102 106 -0.16924 105 107 0.61401 105 108 -0.12118 3 Singlet-A 4.7575 260.61 0.1264 0.000 104 106 0.66806 105 108 0.13036 4 Singlet-A 4.7873 258.99 0.0238 0.000 103 108 0.11286 104 106 -0.10847 104 109 -0.11820 105 107 0.16274 105 108 0.63803 5 Singlet-A 5.0056 247.69 0.1453 0.000 103 106 0.50964 104 106 -0.12028 104 109 0.18678 105 108 0.11324 105 109 0.21994 105 110 -0.22762 105 111 0.12706 6 Singlet-A 5.0696 244.56 0.0269 0.000 101 107 -0.12674 101 108 -0.19870 101 109 0.11434 102 108 0.14626 104 108 0.35049 104 109 0.31378 104 110 0.17884 105 109 -0.31562 7 Singlet-A 5.0830 243.92 0.0114 0.000 103 106 -0.18167 104 108 0.29451 104 109 0.10451 105 109 0.54355 105 110 0.12655 105 112 -0.12106 8 Singlet-A 5.1661 240.00 0.0271 0.000 103 106 0.29337 103 107 0.17182 103 108 0.19471 104 107 0.54141 105 108 -0.10822 9 Singlet-A 5.1886 238.95 0.0118 0.000 103 108 0.14461 104 108 0.13989 105 109 0.10319 105 110 -0.16786 105 112 0.60435 10 Singlet-A 5.2085 238.04 0.0706 0.000 102 106 -0.10132 103 106 0.10957 103 108 -0.19549 104 108 -0.16414 105 110 0.54598 105 112 0.26544 PT51095.300S Fri Jul 23 10:30:07 2021 GINC-CIBELES2-323 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF44 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.808023 RMSD=5.526e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 0.2916172738 1.2292220909 1.4519058639 0 5.015446817 2.0096493132 0.9608512879 0 -3.302340897 4.7595624558 -0.5555092963 0 0.2559992512 -2.9757326254 -0.3001671189 0 -2.3589374067 -2.8899097472 1.1809964069 0 -0.5774304108 -0.5286144049 -0.8970815067 0 -3.2271648755 -3.3820568141 0.2571972287 0 -2.912208515 -4.8711676996 1.9258093804 0 -1.7565604179 -1.5796747288 1.0155846117 0 1.5777111986 -2.3634530085 -1.4378709484 0 -0.7526784953 -1.5244991714 -0.1305290759 0 2.4473365883 -1.2851660278 -0.8473553221 0 3.2365323105 -1.5351973849 0.2801947544 0 2.4743032461 -0.0099692198 -1.4166754927 0 -1.2568963795 0.6877191744 -0.7515775435 0 4.0291077339 -0.5357234951 0.8374046274 0 3.2656478571 1.0019842967 -0.8779526981 0 -2.1844792204 -3.7923961141 2.1660969366 0 -0.931843476 1.6202083062 0.2472352214 0 -2.2213443285 1.0586521271 -1.6991204174 0 4.0273333717 0.726260761 0.2504781028 0 -1.5474946615 2.8667360536 0.3143189363 0 -2.8577593827 2.2914627531 -1.6430649413 0 -2.5108062966 3.1847561191 -0.6339413102 0 -3.5288492775 -4.5699265455 0.7487632923 0 -1.2444298593 -1.3287873139 1.9470461047 0 -2.5478888493 -0.8490409822 0.8454192355 0 1.1024469865 -2.0356193297 -2.3613067684 0 2.151887911 -3.2689510657 -1.6487101814 0 3.2287430594 -2.5185501497 0.7383707236 0 1.8605289162 0.2037940882 -2.2831318721 0 4.6350117341 -0.7349654144 1.7125861805 0 3.2728184781 1.9902535152 -1.3202467379 0 -1.5346338679 -3.6186293464 3.0098778772 0 -2.470607953 0.3545740708 -2.4842339569 0 -1.2779033164 3.5671607925 1.0935231493 0 -3.6083419554 2.5534904928 -2.3777602022 0 -4.21393323 -5.2368765775 0.2479583926 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_cis CONF44 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2705.0724045950 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486801374 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.812979 0.000000 5.423058 8.890836 0.000000 4.555510 7.006892 8.518320 0.000000 4.905719 8.856392 7.900626 3.006510 0.000000 3.059898 6.416773 5.958743 2.653168 3.614954 0.000000 5.922250 9.874526 8.182427 3.550801 1.359938 4.061476 0.000000 6.906797 10.541561 9.952895 4.311054 2.187747 5.681344 2.258521 0.000000 3.503614 7.664615 6.711460 2.780391 1.451528 2.480598 2.446714 3.605268 0.000000 4.786665 6.057716 8.679333 1.848291 4.757397 2.881618 5.195926 6.145108 4.213208 0.000000 3.343297 6.852196 6.794911 1.775468 2.482844 1.268898 3.118322 4.482442 1.524598 2.800661 0.000000 4.031858 4.551990 8.347617 2.821239 5.457993 3.118342 6.149549 7.019585 4.607606 1.505875 3.288041 0.000000 4.205645 4.024148 9.114783 3.360884 5.827175 4.116491 6.722410 7.186359 5.047153 2.527735 4.010313 1.398826 0.000000 3.811623 4.023544 7.540534 3.868232 6.196949 3.138797 6.832244 7.988615 5.126409 2.518574 3.789642 1.396775 2.405552 0.000000 2.747082 6.634923 4.560942 3.989173 4.212928 1.400826 4.632781 6.388246 2.917808 4.220859 2.352413 4.197951 5.118282 3.853696 0.000000 4.178694 2.732586 9.150432 4.635090 6.816698 4.922264 7.816121 8.256063 5.881797 3.811406 4.977957 2.429420 1.391979 2.788317 5.653629 0.000000 3.784803 2.731004 7.573760 5.021360 7.142973 4.136707 7.916123 8.973344 5.955923 3.806417 4.805071 2.429326 2.789165 1.393018 4.535211 2.426905 0.000000 5.644269 9.324982 9.043934 3.564454 1.347346 4.755832 2.213475 1.323282 2.530401 5.402272 3.530991 6.068016 6.167572 6.989082 5.426294 7.140028 7.871227 0.000000 1.760954 6.002597 4.014873 4.778419 4.821791 2.460185 5.503749 6.991239 3.392605 5.000700 3.172379 4.588920 5.228100 4.126489 1.404572 5.441266 4.389440 5.877705 0.000000 4.033985 7.768590 4.021584 4.936655 4.889289 2.421804 4.955679 6.984280 3.813976 5.119754 3.360079 5.292974 6.358786 4.823985 1.401995 6.931388 5.548388 6.202736 2.401345 0.000000 3.956258 1.768639 8.404836 5.313278 7.397770 4.908712 8.337030 9.071669 6.273448 4.289231 5.297131 2.783427 2.395922 2.394439 5.378539 1.391794 1.389080 7.916721 5.039106 6.554189 0.000000 2.712543 6.650173 2.723762 6.145293 5.877801 3.733219 6.470855 8.020879 4.506224 6.339713 4.484704 5.877623 6.501161 5.238953 2.443092 6.553537 5.297655 6.941100 1.391890 2.788759 5.971969 0.000000 4.541561 8.297420 2.733486 6.264361 5.922058 3.702597 5.994688 8.002694 4.823563 6.433020 4.613100 6.447439 7.448667 5.811947 2.435058 7.846952 6.304305 7.209463 2.780822 1.388520 7.310258 2.424682 0.000000 4.003555 7.782591 1.764283 6.761526 6.341816 4.194795 6.665608 8.462349 5.098002 6.938653 5.051883 6.678992 7.493031 5.972458 2.796663 7.666636 6.179924 7.525115 2.391110 2.395561 7.040857 1.388634 1.391647 0.000000 6.980007 10.786139 9.422940 4.238725 2.092361 5.268006 1.320487 1.362509 3.486231 5.977195 4.213657 7.003716 7.429638 7.843480 5.920780 8.567693 8.936307 2.102551 6.731548 6.275556 9.240876 7.708337 7.297251 7.942505 0.000000 3.024569 7.162667 6.896795 3.164440 2.065445 3.028899 3.317038 3.915405 1.092173 4.526884 2.143931 4.630305 4.785397 5.184870 3.368831 5.447059 5.809812 2.645949 3.418134 4.466403 5.907034 4.512213 5.347704 5.351381 4.142395 0.000000 3.570686 8.086376 5.829943 3.700942 2.076887 2.649847 2.687674 4.180607 1.090405 4.952518 2.152092 5.292255 5.852334 5.571672 2.564896 6.584460 6.339836 3.246474 3.011083 3.196968 6.787421 3.884566 4.018873 4.296673 3.849236 1.772779 0.000000 5.085000 6.535480 8.296840 2.418384 5.025824 2.690169 5.235933 6.522052 4.448056 1.089075 2.946032 2.159620 3.432532 2.622513 3.946429 4.587678 4.013329 5.864088 4.930305 4.589182 4.796286 6.181768 5.909547 6.579644 6.127328 4.956748 5.001601 0.000000 5.771307 6.547778 9.767330 2.344982 5.338395 3.939996 5.707844 6.402293 5.022757 1.092730 3.712747 2.159829 2.811233 3.283101 5.299047 4.144304 4.480560 5.799209 6.083411 6.152711 4.804782 7.428699 7.484304 8.026258 6.301682 5.313066 5.845045 1.769245 0.000000 4.814731 4.873028 9.864082 3.181946 5.617473 4.595814 6.531150 6.682522 5.080510 2.736054 4.194621 2.155542 1.084882 3.392106 5.711486 2.140559 3.874019 5.741434 5.889059 6.959971 3.377067 7.210657 8.114984 8.206910 7.062104 4.783901 6.014000 3.789770 2.724128 0.000000 4.178934 4.872171 7.098939 4.076280 6.274957 2.898483 6.722814 8.139376 5.210147 2.717574 3.801256 2.150070 3.389413 1.083125 3.506876 3.871352 2.141494 7.219921 4.025709 4.211121 3.374491 5.045060 5.199066 5.542070 7.811926 5.466624 5.507308 2.365538 3.542222 4.290996 0.000000 4.773999 2.871018 9.916434 5.314881 7.337690 5.832881 8.422534 8.608959 6.484716 4.682354 5.748708 3.412029 2.155890 3.871248 6.542990 1.082940 3.406324 7.487257 6.219644 7.865521 2.154580 7.290459 8.749930 8.481340 9.071081 5.914003 7.235956 5.546830 4.887259 2.471409 4.954270 0.000000 4.141444 2.870634 7.175417 5.899388 7.860591 4.620409 8.579034 9.791350 6.595085 4.673541 5.474810 3.410780 3.871890 2.155879 4.747452 3.407050 1.082752 8.681920 4.502568 5.585450 2.152707 5.164828 6.146456 5.945432 9.673647 6.488202 6.828787 4.690626 5.387356 4.956729 2.472478 4.298891 0.000000 5.409633 8.875787 9.275283 3.817863 2.134319 5.072353 3.240043 2.154476 2.860733 5.571771 3.854736 6.014930 5.878425 6.977706 5.724537 6.721545 7.714143 1.079102 5.953232 6.672571 7.578116 7.023259 7.637390 7.779228 3.161408 2.541103 3.658167 6.189486 5.951064 5.390703 7.358940 6.932749 8.562777 0.000000 4.887545 8.405290 4.880131 4.826539 4.896229 2.623585 4.695768 6.852143 4.062008 4.987127 3.467294 5.436386 6.617005 5.071954 2.141537 7.353381 5.991987 6.237372 3.380910 1.083633 7.059748 3.872337 2.146856 3.381587 5.985219 4.896270 3.541363 4.300565 5.932580 7.150009 4.338424 8.324075 6.084181 6.844535 0.000000 2.838625 6.484574 2.870449 6.863285 6.547522 4.607444 7.265720 8.635337 5.169633 7.052281 5.263000 6.417904 6.861173 5.759862 3.419945 6.712944 5.577697 7.492354 2.150950 3.870601 6.076757 1.081866 3.407677 2.156482 8.449722 4.969902 4.601875 6.999504 8.125007 7.581021 5.706469 7.338535 5.387206 7.441365 4.954150 0.000000 5.624030 9.263467 2.877671 7.058458 6.622414 4.569267 6.505307 8.609928 5.659235 7.207973 5.462130 7.331348 8.404427 6.670351 3.413923 8.843708 7.204744 7.933744 3.863322 2.149152 8.279489 3.404777 1.082502 2.154991 7.779752 6.274082 4.805275 6.576605 8.222687 9.065407 5.953031 9.772295 6.984693 8.451152 2.478106 4.302125 0.000000 7.972447 11.755927 10.070023 5.039197 3.133660 6.058300 2.100989 2.154858 4.472478 6.681447 5.089723 7.822291 8.319429 8.650091 6.696564 9.507682 9.804856 3.143957 7.602087 6.884418 10.172389 8.531286 7.879789 8.637261 1.079337 5.194036 4.731360 6.732029 6.927753 7.938717 8.538525 10.035744 10.523409 4.174394 6.462846 9.319138 8.243237 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1555261 0.1384757 0.0836577 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1124 RedAO= T EigKep= 1.07D-06 NBF= 1124 NBsUse= 1120 1.00D-06 EigRej= 8.39D-07 NBFU= 1120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1228 1223 1223 1223 1228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81192407052 -2653.89049931767 -0.078575247154 -2653.89033079108 0.000168526595 -2653.89105883696 -0.000728045881 -2653.89112001511 -0.000061178153 -2653.89112539410 -0.000005378984 -2653.89112678081 -0.000001386712 -2653.89112682260 -0.000000041792 -2653.89112683598 -0.000000013378 -2653.89112683742 -0.000000001436 -2653.89112683693 0.000000000490 -2653.89112683728 -0.000000000351 -2653.89112684 12 2.645853560914e+03 -1.167101141962e+04 3.666250831994e+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. PT48155.800S Fri Jul 23 11:20:21 2021 GINC-CIBELES2-323 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF44 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8911268 RMSD=8.608e-09 Dipole=0.2039844,-0.264965,-0.434946 Quadrupole=-3.8732194,-10.8901097,14.7633291,-12.4445295,1.6467531,2.8943636 PG=C01 [X(C17H13Cl3N4S1)] 0 0.2916172738 1.2292220909 1.4519058639 0 5.015446817 2.0096493132 0.9608512879 0 -3.302340897 4.7595624558 -0.5555092963 0 0.2559992512 -2.9757326254 -0.3001671189 0 -2.3589374067 -2.8899097472 1.1809964069 0 -0.5774304108 -0.5286144049 -0.8970815067 0 -3.2271648755 -3.3820568141 0.2571972287 0 -2.912208515 -4.8711676996 1.9258093804 0 -1.7565604179 -1.5796747288 1.0155846117 0 1.5777111986 -2.3634530085 -1.4378709484 0 -0.7526784953 -1.5244991714 -0.1305290759 0 2.4473365883 -1.2851660278 -0.8473553221 0 3.2365323105 -1.5351973849 0.2801947544 0 2.4743032461 -0.0099692198 -1.4166754927 0 -1.2568963795 0.6877191744 -0.7515775435 0 4.0291077339 -0.5357234951 0.8374046274 0 3.2656478571 1.0019842967 -0.8779526981 0 -2.1844792204 -3.7923961141 2.1660969366 0 -0.931843476 1.6202083062 0.2472352214 0 -2.2213443285 1.0586521271 -1.6991204174 0 4.0273333717 0.726260761 0.2504781028 0 -1.5474946615 2.8667360536 0.3143189363 0 -2.8577593827 2.2914627531 -1.6430649413 0 -2.5108062966 3.1847561191 -0.6339413102 0 -3.5288492775 -4.5699265455 0.7487632923 0 -1.2444298593 -1.3287873139 1.9470461047 0 -2.5478888493 -0.8490409822 0.8454192355 0 1.1024469865 -2.0356193297 -2.3613067684 0 2.151887911 -3.2689510657 -1.6487101814 0 3.2287430594 -2.5185501497 0.7383707236 0 1.8605289162 0.2037940882 -2.2831318721 0 4.6350117341 -0.7349654144 1.7125861805 0 3.2728184781 1.9902535152 -1.3202467379 0 -1.5346338679 -3.6186293464 3.0098778772 0 -2.470607953 0.3545740708 -2.4842339569 0 -1.2779033164 3.5671607925 1.0935231493 0 -3.6083419554 2.5534904928 -2.3777602022 0 -4.21393323 -5.2368765775 0.2479583926