Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triadimenol_RR CONF20 water EM64L-G16RevC.01 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 78 78 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H18ClN3O2)] C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 277.6216999999998 0 1 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615716/Gau-23212.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615716/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF20/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triadimenol_RR CONF20 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7329 1.4071 0.9615 1.397 1.3601 1.3354 1.4506 1.335 1.3071 1.3104 1.3473 1.5445 1.5304 1.5317 1.5303 1.5471 1.099 1.0936 1.0912 1.0917 1.0906 1.0927 1.0917 1.0897 1.0899 1.0916 1.0923 1.0789 1.3894 1.3923 1.0783 1.3893 1.0809 1.3821 1.0822 1.3823 1.0812 1.3877 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 109.2356 120.4919 122.0396 109.8987 127.9868 102.3182 102.2251 111.6931 107.583 111.5011 107.9846 108.942 109.0363 108.3282 109.059 110.65 113.9707 107.9458 106.8845 109.2206 107.3763 112.4278 111.0747 105.7942 110.983 112.2243 109.1445 113.2006 107.2656 108.061 106.6332 111.3901 110.2274 112.2653 107.3779 107.9069 107.4641 112.4579 109.6419 112.6732 107.2564 107.8855 106.6205 110.2276 123.6605 126.1102 124.8018 115.2993 119.8989 115.3275 121.539 123.1334 119.6706 122.4224 117.9029 120.3524 119.8218 119.8258 120.0171 119.2281 120.7542 119.4821 119.729 120.7885 119.7985 119.6229 120.5784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 147.1997 -88.2419 29.0541 -79.0686 160.3927 38.0437 7.3754 -172.6591 177.6001 0.5138 129.759 -111.9923 8.5265 -53.7178 64.5309 -174.9503 -0.5559 179.888 -177.4219 3.022 -0.3247 179.5887 0.326 179.8687 0.0076 -179.9042 176.7378 55.154 -63.4082 -64.9261 173.4902 54.928 54.5841 -66.9997 174.4381 52.488 171.2539 -70.1616 -65.608 53.1579 171.7424 176.1 -65.1341 53.4504 -59.0028 -178.0925 62.1412 61.697 -57.3927 -177.159 179.9286 60.8389 -58.9273 -60.4859 -179.7183 61.7112 175.788 56.5556 -62.0149 58.1593 -61.073 -179.6435 157.3706 38.0126 -79.3878 -81.4509 159.1911 41.7906 37.7152 -81.6428 160.9568 179.9218 0.6757 -0.0422 -179.2884 -179.7804 0.2084 0.187 -179.8242 -0.1187 -179.8534 179.1612 -0.5735 -0.1688 -179.9479 179.8424 0.0633 -179.6916 0.1375 0.039 179.8681 179.8359 0.0066 -0.3873 179.7833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 881 576 1725.7083646584 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 556 RedAO= T EigKep= 1.53D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.54D-07 NBFU= 554 Berny optimization. local minimum Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00311 0.00345 0.00375 0.00402 0.00502 0.00554 0.00736 0.01386 0.01919 0.02219 0.02230 0.02252 0.02265 0.02269 0.02285 0.02292 0.02304 0.02357 0.02592 0.02645 0.04357 0.04684 0.04941 0.05048 0.05335 0.05384 0.05460 0.05538 0.05644 0.05676 0.05738 0.05862 0.06127 0.06772 0.07211 0.08020 0.08703 0.14755 0.15154 0.15444 0.15833 0.15985 0.15997 0.16000 0.16000 0.16002 0.16003 0.16007 0.16013 0.16020 0.16069 0.16102 0.16189 0.16304 0.16817 0.17950 0.19123 0.19701 0.22002 0.23046 0.23226 0.24216 0.24831 0.24998 0.25265 0.26734 0.28642 0.29259 0.29549 0.30125 0.31708 0.33637 0.33893 0.34417 0.34514 0.34552 0.34616 0.34631 0.34704 0.34825 0.34944 0.35023 0.35478 0.35676 0.35779 0.35846 0.36012 0.36147 0.36258 0.37428 0.37978 0.39874 0.43361 0.43628 0.45381 0.46948 0.47523 0.47912 0.48329 0.49176 0.50450 0.53232 0.55057 0.55766 0.60075 0.61660 0.64646 -3.54072293e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A65 A66 A67 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 D88 D89 D90 D91 D92 D93 D94 D95 3.34226 2.70177 1.82252 2.66900 2.60718 2.57219 2.76998 2.54232 2.49559 2.50625 2.57651 2.93531 2.90881 2.91086 2.91018 2.93332 2.07055 2.05840 2.06550 2.06689 2.06378 2.06853 2.06683 2.06360 2.06312 2.06681 2.06666 2.03742 2.63525 2.63908 2.03846 2.63790 2.04249 2.62525 2.04664 2.62286 2.04557 2.63220 2.04556 1.90091 2.09552 2.12869 1.91572 2.23767 1.78881 1.79377 1.93992 1.87822 1.93932 1.89370 1.90482 1.90695 1.88696 1.91653 1.91537 1.98665 1.89948 1.85824 1.90282 1.85941 1.95730 1.95365 1.85128 1.94074 1.94715 1.90197 1.95903 1.88708 1.88730 1.87879 1.93517 1.91890 1.94711 1.88510 1.89009 1.88562 1.94867 1.90844 1.95522 1.88404 1.88975 1.87495 1.92187 2.14723 2.21405 2.17402 2.00658 2.10256 2.00459 2.12510 2.15349 2.08445 2.12654 2.07217 2.09682 2.08126 2.10509 2.08770 2.09003 2.10544 2.07804 2.09893 2.10620 2.08394 2.08248 2.11677 2.72219 -1.38418 0.65274 -1.43082 2.74106 0.61398 0.20915 -2.94024 3.09971 0.00465 2.34911 -1.88143 0.23816 -0.84822 1.20442 -2.95918 -0.00728 -3.14021 -3.09862 0.05163 -0.00063 3.13577 0.00636 3.13887 -0.00355 -3.13986 3.04727 0.91286 -1.15638 -1.16469 2.98408 0.91485 0.92233 -1.21208 3.00187 0.93972 3.02208 -1.18169 -1.12216 0.96019 3.03961 3.08465 -1.11617 0.96324 -1.05559 -3.13894 1.05264 1.04507 -1.03828 -3.12988 3.12009 1.03675 -1.05486 -1.04024 -3.12397 1.08271 3.09765 1.01392 -1.06258 1.02955 -1.05418 -3.13068 2.72895 0.65050 -1.41670 -1.43620 2.76854 0.70134 0.65649 -1.42196 2.79403 3.14042 0.00618 0.00702 -3.12721 -3.13748 0.00975 -0.00334 -3.13929 -0.00574 -3.14136 3.12873 -0.00689 -0.00162 -3.13745 3.13425 -0.00158 -3.13867 0.00081 -0.00311 3.13637 -3.14081 0.00289 -0.00500 3.13870 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00004 0.00006 0.00006 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00005 -0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00008 0.00002 0.00006 0.00006 -0.00000 0.00004 0.00008 0.00001 0.00006 -0.00004 -0.00006 -0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00005 0.00005 0.00006 0.00004 0.00004 0.00005 0.00006 0.00007 0.00008 -0.00005 -0.00005 -0.00004 0.00003 0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00004 -0.00003 -0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00005 0.00005 0.00006 0.00004 0.00004 0.00005 0.00006 0.00006 0.00006 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 3.34222 2.70174 1.82252 2.66898 2.60716 2.57218 2.77001 2.54235 2.49561 2.50626 2.57652 2.93535 2.90880 2.91087 2.91019 2.93332 2.07055 2.05840 2.06550 2.06689 2.06377 2.06853 2.06683 2.06360 2.06311 2.06681 2.06666 2.03741 2.63525 2.63908 2.03846 2.63789 2.04249 2.62525 2.04664 2.62286 2.04557 2.63220 2.04556 1.90092 2.09551 2.12868 1.91572 2.23767 1.78881 1.79377 1.93992 1.87821 1.93934 1.89369 1.90481 1.90696 1.88700 1.91655 1.91534 1.98665 1.89946 1.85822 1.90281 1.85942 1.95730 1.95364 1.85127 1.94076 1.94713 1.90197 1.95904 1.88708 1.88730 1.87881 1.93515 1.91890 1.94710 1.88511 1.89010 1.88563 1.94868 1.90843 1.95520 1.88404 1.88976 1.87495 1.92186 2.14721 2.21407 2.17401 2.00659 2.10256 2.00458 2.12510 2.15350 2.08446 2.12653 2.07217 2.09682 2.08126 2.10509 2.08771 2.09003 2.10543 2.07805 2.09893 2.10619 2.08394 2.08248 2.11676 2.72210 -1.38423 0.65266 -1.43081 2.74108 0.61398 0.20928 -2.94012 3.09962 0.00468 2.34924 -1.88130 0.23829 -0.84824 1.20441 -2.95918 -0.00731 -3.14021 -3.09853 0.05175 -0.00065 3.13576 0.00638 3.13886 -0.00355 -3.13987 3.04735 0.91288 -1.15631 -1.16463 2.98409 0.91489 0.92240 -1.21206 3.00192 0.93971 3.02206 -1.18169 -1.12216 0.96019 3.03962 3.08466 -1.11618 0.96326 -1.05559 -3.13893 1.05264 1.04506 -1.03828 -3.12989 3.12007 1.03673 -1.05488 -1.04019 -3.12392 1.08277 3.09770 1.01397 -1.06253 1.02961 -1.05412 -3.13062 2.72891 0.65047 -1.41671 -1.43617 2.76857 0.70139 0.65648 -1.42197 2.79404 3.14042 0.00618 0.00703 -3.12720 -3.13748 0.00977 -0.00335 -3.13928 -0.00574 -3.14136 3.12872 -0.00689 -0.00162 -3.13744 3.13424 -0.00158 -3.13867 0.00080 -0.00311 3.13637 -3.14081 0.00289 -0.00501 3.13869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000433 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.592256e-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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7686 1.4297 0.9644 1.4124 1.3797 1.3611 1.4658 1.3453 1.3206 1.3263 1.3634 1.5533 1.5393 1.5404 1.54 1.5522 1.0957 1.0893 1.093 1.0938 1.0921 1.0946 1.0937 1.092 1.0918 1.0937 1.0936 1.0782 1.3945 1.3965 1.0787 1.3959 1.0808 1.3892 1.083 1.388 1.0825 1.3929 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.9139 120.0642 121.9652 109.7627 128.209 102.4911 102.7753 111.1494 107.614 111.1151 108.5011 109.1381 109.2603 108.1147 109.8092 109.7423 113.8267 108.8319 106.4693 109.0235 106.5363 112.1451 111.936 106.0706 111.1963 111.5635 108.9751 112.2444 108.1215 108.1345 107.6466 110.877 109.9451 111.5613 108.0085 108.2941 108.038 111.6507 109.3454 112.0257 107.9473 108.2748 107.4266 110.1148 123.0271 126.8559 124.562 114.9685 120.468 114.8544 121.759 123.3858 119.4304 121.8418 118.7264 120.1389 119.2477 120.6127 119.6165 119.7497 120.6329 119.0629 120.2599 120.6763 119.4008 119.3171 121.282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 155.9698 -79.3074 37.3992 -81.9801 157.0513 35.1785 11.9832 -168.4634 177.6003 0.2665 134.5942 -107.7979 13.6454 -48.5996 69.0083 -169.5484 -0.4169 -179.9207 -177.5381 2.9581 -0.0362 179.6666 0.3642 179.8443 -0.2036 -179.9009 174.5959 52.303 -66.2555 -66.7318 170.9752 52.4168 52.8457 -69.4473 171.9943 53.8422 173.1526 -67.7058 -64.2953 55.0151 174.1567 176.7376 -63.952 55.1896 -60.481 -179.8479 60.3119 59.8779 -59.489 -179.3291 178.768 59.4011 -60.439 -59.6016 -178.9906 62.0346 177.4824 58.0935 -60.8813 58.989 -60.3999 -179.3747 156.3571 37.2707 -81.1708 -82.2881 158.6255 40.184 37.6139 -81.4725 160.086 179.9328 0.3542 0.4025 -179.1761 -179.7646 0.5588 -0.1912 -179.8679 -0.3289 -179.9866 179.2629 -0.3948 -0.0928 -179.7627 179.5794 -0.0905 -179.8328 0.0464 -0.1782 179.701 -179.9551 0.1656 -0.2866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0442718191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.147910 0.000000 5.857870 3.562935 0.000000 7.045739 2.675081 2.321658 0.000000 7.282998 3.289244 3.433697 1.335385 0.000000 8.086002 4.030571 4.135349 2.170055 2.242801 0.000000 8.440829 2.394165 3.150773 3.829432 4.649816 5.765580 0.000000 8.102205 1.407073 2.374076 2.472195 3.458675 4.262475 1.544477 0.000000 6.743824 2.407315 1.397021 1.450574 2.437761 3.579769 2.592407 1.547128 0.000000 7.594194 3.756927 2.930855 4.460796 5.392007 6.486890 1.530367 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7.673019 6.348401 5.215291 2.402434 5.385512 1.389334 2.771144 0.000000 2.702978 7.139591 3.606556 5.337867 6.014333 6.608985 6.290014 5.933060 4.793805 5.359366 7.550427 6.898636 5.757651 2.406983 6.687315 2.783310 1.382120 2.405865 0.000000 1.732946 7.444650 4.125420 5.412234 5.787101 6.620506 6.776052 6.379414 5.037695 6.002003 8.170216 7.118917 5.967176 2.768639 6.463929 2.400542 2.392440 1.382331 1.387685 0.000000 8.273201 2.068387 2.424815 2.868159 4.064573 4.330913 2.153854 1.098964 2.142189 2.789369 2.640758 3.472282 3.107829 3.784069 4.718184 4.738214 4.531637 6.061213 5.897864 6.542989 0.000000 6.545331 2.839478 2.076888 2.040528 2.463311 4.181597 2.733305 2.191206 1.093624 3.141873 4.194588 2.747660 3.320409 2.607972 3.708546 2.644190 3.917845 3.964125 4.905017 4.915580 3.045781 0.000000 7.559668 4.081002 2.803734 4.599698 5.709827 6.454891 2.189993 2.763079 3.275580 1.091224 2.786522 3.462102 5.169514 3.666247 6.653930 4.797789 3.869842 5.836522 5.100625 5.958938 2.566444 3.680169 0.000000 8.218983 4.538474 3.997511 5.505078 6.367711 7.544731 2.151631 3.478018 4.078943 1.091658 2.638208 2.755404 6.341878 4.686965 7.482605 5.509595 5.025609 6.478952 6.072641 6.721350 3.725789 4.050301 1.757730 0.000000 6.620790 4.153372 2.582905 4.269638 5.084773 6.379406 2.201433 2.914319 2.829970 1.090556 3.454980 2.721675 5.216512 3.034055 6.234443 3.768530 3.535958 4.738801 4.556863 5.068072 3.311223 2.691737 1.765779 1.750024 0.000000 9.929332 3.266994 4.386804 5.124646 6.156530 6.624400 2.181984 2.721169 4.144781 2.742793 1.092683 3.460302 5.472832 5.631679 6.916106 6.631705 6.142759 7.885505 7.475970 8.248298 2.412787 4.673834 2.604970 2.988722 3.786938 0.000000 10.262123 3.868926 5.138879 5.888392 6.698654 7.648710 2.166613 3.446120 4.732408 2.689524 1.091652 2.738245 6.550788 6.216645 7.657639 7.019904 6.798146 8.210467 8.019361 8.649992 3.647937 4.874080 3.109856 2.384599 3.672265 1.760168 0.000000 10.575429 2.581231 4.988026 5.054198 5.776766 6.520442 2.190529 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AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.234953 0.000000 5.911431 3.595384 0.000000 7.152064 2.725076 2.343723 0.000000 7.483414 3.298725 3.505251 1.361145 0.000000 8.216328 4.128818 4.161051 2.190002 2.261979 0.000000 8.416369 2.416153 3.162467 3.860599 4.663848 5.841243 0.000000 8.134998 1.429715 2.377449 2.501604 3.474966 4.336206 1.553300 0.000000 6.799284 2.440845 1.412377 1.465808 2.472613 3.616261 2.601968 1.552245 0.000000 7.470498 3.782912 2.910758 4.458593 5.383018 6.527224 1.539276 2.550966 3.011386 0.000000 9.792021 2.914922 4.379727 4.991077 5.839141 6.717260 1.540361 2.496696 3.910669 2.499370 0.000000 8.717925 2.840430 4.064501 4.297765 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1.772313 1.768719 0.000000 9.550049 2.519989 4.695786 4.410947 4.610787 6.217109 2.191837 2.811247 3.587989 3.476028 2.762377 1.091754 5.466191 5.611465 5.705982 5.861346 6.670511 7.089528 7.771145 7.939038 3.769358 3.261076 4.341818 3.749663 3.769093 3.779844 3.086323 2.574977 0.000000 9.142074 3.842333 4.861092 5.354555 5.736800 7.402182 2.164187 3.495073 4.158037 2.717855 2.739911 1.093711 6.467317 5.576172 6.951651 5.931900 6.378166 6.989322 7.372475 7.630212 4.307726 3.715169 3.743969 2.516323 3.019180 3.741404 2.513591 3.109756 1.767488 0.000000 7.918933 3.221181 3.794146 3.963655 4.170824 6.048125 2.197917 2.836947 2.892241 2.780940 3.483329 1.093628 5.217419 4.360236 5.451359 4.446596 5.406738 5.545036 6.341975 6.385903 3.857145 2.162506 3.777508 3.158098 2.561118 4.343101 3.751907 3.789013 1.771087 1.763140 0.000000 9.481545 0.964437 3.800099 2.605599 3.224757 3.522036 3.228653 1.966758 2.759755 4.482598 3.586891 3.798136 2.835490 5.048957 3.653539 5.540954 6.128501 6.933251 7.407894 7.739088 2.205321 3.411083 4.628857 5.337266 4.826497 3.776305 4.631206 3.204219 3.460466 4.799737 4.119049 0.000000 7.735847 3.627488 2.856211 2.133889 3.240571 2.153297 4.770163 3.283835 2.850903 5.205605 5.494057 5.718658 1.078154 3.727760 3.159027 4.356499 4.520457 5.538024 5.664167 6.085518 2.878677 3.840561 4.885644 6.281283 5.202648 5.244215 6.531931 5.616421 5.860701 6.716217 5.655208 3.072563 0.000000 8.647164 4.861986 5.370205 3.132020 2.099341 2.154338 6.642120 5.347556 4.492585 7.449187 7.664083 6.619144 3.142923 5.699476 1.078707 5.191929 6.964052 6.128604 7.685720 7.307395 5.793305 4.598735 7.706393 8.427943 7.112392 7.969585 8.597782 7.447352 6.357060 7.680555 6.144429 4.487915 4.171429 0.000000 4.869199 4.824904 2.756060 2.705270 2.740612 4.211550 4.828469 4.157069 2.634054 4.743032 6.317257 4.876032 3.671656 2.168700 3.677721 1.080840 3.412674 2.137080 3.881742 3.377611 4.713796 2.197142 5.062084 5.629203 3.910121 6.633233 6.967623 6.719635 5.364453 5.681332 4.034188 5.079725 4.270971 4.330843 0.000000 4.887895 5.943923 2.526667 4.736807 5.855690 6.145259 4.900425 4.586309 3.924518 3.892971 5.856202 5.949524 4.975916 2.145055 6.542397 3.397180 1.083035 3.871499 2.152968 3.386943 4.261077 4.371326 3.259707 4.642958 3.495075 5.520190 6.372063 6.702276 6.796845 6.440331 5.713437 6.119658 4.532219 7.534319 4.302298 0.000000 2.873152 7.247699 4.596462 5.056247 5.012837 6.163218 6.897185 6.441199 4.946427 6.404791 8.405258 6.900633 5.772105 3.390663 5.690907 2.149400 3.871052 1.082471 3.404770 2.151566 6.887098 4.489578 6.640290 7.124050 5.390793 8.667224 8.917015 8.952113 7.531689 7.500290 5.963062 7.506926 6.231060 6.123746 2.452556 4.953963 0.000000 2.876834 8.064668 4.489276 6.398574 7.221141 7.630592 6.980540 6.756238 5.763993 5.837525 8.099148 7.727214 6.696156 3.396943 7.866138 3.883629 2.148782 3.404288 1.082464 2.156476 6.616294 5.892259 5.429185 6.407880 5.129519 7.883323 8.495188 8.972970 8.640679 8.121735 7.233594 8.273332 6.432656 8.700675 4.964172 2.486222 4.298842 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4465427 0.1826269 0.1439127 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1712.8927958727 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442870941 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1702.6017918048 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434809970 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1714.2530899917 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442754626 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1712.4759216682 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442143634 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1712.9962899835 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442684974 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.6846914147 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443367886 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.4779626552 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443279598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.5913083289 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443485701 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.5286607512 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443549728 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.4046580175 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443505394 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.3992669647 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443557209 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.4299627781 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443594399 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.4529034723 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443630219 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.4617924588 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443672440 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.4555924279 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443686428 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.4450333855 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443708009 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.4481636611 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443723327 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 556 RedAO= T EigKep= 1.63D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.92D-07 NBFU= 554 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= 572 571 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.00106217089 -1319.21178656201 -0.210724391121 -1319.49863657985 -0.286850017837 -1319.51612844588 -0.017491866030 -1319.52730402730 -0.011175581418 -1319.52770352594 -0.000399498645 -1319.52774680832 -0.000043282378 -1319.52774949673 -0.000002688411 -1319.52774968070 -0.000000183968 -1319.52774971097 -0.000000030275 -1319.52774971267 -0.000000001695 -1319.52774971291 -0.000000000244 -1319.52774971294 -0.000000000029 -1319.52774971287 0.000000000068 -1319.52774971287 0.000000000000 -1319.52774971 15 1.315381937160e+03 -6.546004852520e+03 2.185423285423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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. 8.11305702e-01 -1.31286015e+00 -8.43729427e-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 8 8 7 7 7 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 1 1 1 1 1 -0.015032837 -0.000609439 0.003545698 0.011447064 0.008441463 0.002349251 0.005394325 -0.007847699 -0.008244656 0.000184460 -0.010455294 -0.003438363 -0.000972977 0.003477019 0.018333956 -0.000281379 0.011663659 -0.010526420 0.000099827 -0.001902441 0.000948717 -0.008069030 -0.009874468 -0.003553785 0.004437808 -0.000466896 0.008464190 -0.004274350 -0.004488512 0.000119062 0.004855387 -0.002436718 -0.001951270 0.000347578 0.001240572 0.006106748 0.000304004 -0.009866398 -0.012980400 -0.006733390 -0.000773281 0.002296370 -0.000399526 0.017483959 0.004293352 0.002424863 0.004656577 0.003095799 0.001255012 -0.003044874 -0.003843185 -0.001059218 0.003350982 0.003755969 -0.002448226 -0.003758027 -0.002768137 0.007749911 0.000181173 -0.001859347 -0.000280487 0.001827388 0.001182900 0.000388491 -0.000834500 -0.002370048 -0.000113368 0.000855061 -0.001835926 0.001247451 -0.001097255 0.000959677 -0.001154122 0.002647457 -0.000243532 -0.000920128 -0.000047920 -0.001580851 -0.000096139 -0.001103698 0.001329379 0.000500573 0.002044249 0.000188036 0.001087942 0.001473320 -0.001190280 0.000628763 -0.001805343 0.000188268 -0.001385904 0.000510585 -0.000548648 0.000674745 0.001829792 -0.001308604 -0.000070921 -0.001201783 0.001266674 0.000007846 0.000545693 0.000303039 0.000829913 -0.000622853 -0.000682993 0.001611971 0.000078030 -0.000272246 -0.001014237 0.000457734 0.000672785 -0.001171695 -0.000527313 -0.000201180 0.018333956 0.004768742 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.53153359240 -1319.53153519968 -0.000001607284 -1319.53153521287 -0.000000013183 -1319.53153521501 -0.000000002144 -1319.53153521560 -0.000000000588 -1319.53153521585 -0.000000000255 -1319.53153521570 0.000000000153 -1319.53153522 7 1.314786749233e+03 -6.520958194462e+03 2.173227791606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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) PT115966.500S Wed Sep 1 02:58:43 2021 5.98968358e-01 -1.27799162e+00 -8.04729417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1319.5315352 6.412E-9 6.719E-6 -7.6269514,1.3559344,6.2710169,-3.9424279,-2.7959924,6.5638495 C01 [X(C14H18Cl1N3O2)] 0.7051231 -1.3678766 -0.5208937 0.000007483 -0.000004910 -0.000000849 -0.000005156 0.000000427 -0.000006102 -0.000000890 0.000008663 0.000007799 -0.000007366 0.000010603 0.000012651 0.000002119 -0.000015048 0.000016347 -0.000003160 0.000003813 0.000009202 -0.000003701 -0.000008899 -0.000003519 0.000001808 0.000018992 -0.000000536 -0.000002268 -0.000023095 0.000001185 -0.000000646 -0.000002871 -0.000003228 0.000007049 -0.000001582 -0.000012111 0.000005573 -0.000003757 0.000005332 0.000000539 0.000012899 -0.000003504 0.000008260 0.000000857 -0.000002448 -0.000003350 0.000016656 0.000012287 -0.000005794 -0.000002743 0.000005620 -0.000005462 0.000001524 -0.000002441 0.000006076 -0.000005642 0.000001423 0.000004026 0.000001772 -0.000002671 -0.000005742 -0.000004033 0.000002095 0.000000636 0.000007309 -0.000001204 -0.000001555 -0.000001381 0.000000287 0.000002111 0.000003910 -0.000009041 0.000003573 -0.000000858 -0.000012952 0.000002791 -0.000002763 -0.000009189 -0.000001914 0.000006395 -0.000006638 0.000000719 0.000000601 -0.000010224 -0.000001977 0.000002690 -0.000004789 -0.000002087 -0.000008679 -0.000001892 0.000001930 -0.000006301 -0.000009062 0.000000841 -0.000009009 -0.000003825 -0.000000474 0.000003949 0.000005318 -0.000002177 0.000007728 0.000008461 -0.000002735 -0.000001509 0.000016772 0.000001289 -0.000004969 0.000004366 0.000001337 0.000005637 -0.000004750 -0.000001491 -0.000008248 0.000005947 -0.000000217 0.000001872 -0.000004116 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triadimenol_RR CONF20 water EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triadimenol_RR CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 1 1 1 1 14.2400000 5.6000000 5.6000000 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 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 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/triadimenol_RR/water/CONF20/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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7686 1.4297 0.9644 1.4124 1.3797 1.3611 1.4658 1.3453 1.3206 1.3263 1.3634 1.5533 1.5393 1.5404 1.54 1.5522 1.0957 1.0893 1.093 1.0938 1.0921 1.0946 1.0937 1.092 1.0918 1.0937 1.0936 1.0782 1.3945 1.3965 1.0787 1.3959 1.0808 1.3892 1.083 1.388 1.0825 1.3929 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.9139 120.0642 121.9652 109.7627 128.209 102.4911 102.7753 111.1494 107.614 111.1151 108.5011 109.1381 109.2603 108.1147 109.8092 109.7423 113.8267 108.8319 106.4693 109.0235 106.5363 112.1451 111.936 106.0706 111.1963 111.5635 108.9751 112.2444 108.1215 108.1345 107.6466 110.877 109.9451 111.5613 108.0085 108.2941 108.038 111.6507 109.3454 112.0257 107.9473 108.2748 107.4266 110.1148 123.0271 126.8559 124.562 114.9685 120.468 114.8544 121.759 123.3858 119.4304 121.8418 118.7264 120.1389 119.2477 120.6127 119.6165 119.7497 120.6329 119.0629 120.2599 120.6763 119.4008 119.3171 121.282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D88 D89 D90 D91 D92 D93 D94 D95 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 155.9698 -79.3074 37.3992 -81.9801 157.0513 35.1785 11.9832 -168.4634 177.6003 0.2665 134.5942 -107.7979 13.6454 -48.5996 69.0083 -169.5484 -0.4169 -179.9207 -177.5381 2.9581 -0.0362 179.6666 0.3642 179.8443 -0.2036 -179.9009 174.5959 52.303 -66.2555 -66.7318 170.9752 52.4168 52.8457 -69.4473 171.9943 53.8422 173.1526 -67.7058 -64.2953 55.0151 174.1567 176.7376 -63.952 55.1896 -60.481 -179.8479 60.3119 59.8779 -59.489 -179.3291 178.768 59.4011 -60.439 -59.6016 -178.9906 62.0346 177.4824 58.0935 -60.8813 58.989 -60.3999 -179.3747 156.3571 37.2707 -81.1708 -82.2881 158.6255 40.184 37.6139 -81.4725 160.086 179.9328 0.3542 0.4025 -179.1761 -179.7646 0.5588 -0.1912 -179.8679 -0.3289 -179.9866 179.2629 -0.3948 -0.0928 -179.7627 179.5794 -0.0905 -179.8328 0.0464 -0.1782 179.701 -179.9551 0.1656 -0.2866 179.8341 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00160 0.00209 0.00284 0.00353 0.00431 0.00499 0.00619 0.00731 0.00802 0.01455 0.01693 0.01782 0.01876 0.02053 0.02396 0.02446 0.02635 0.02719 0.02940 0.03058 0.03696 0.04280 0.04446 0.04495 0.04524 0.04530 0.04629 0.04663 0.04714 0.04988 0.05237 0.05695 0.05775 0.06382 0.06825 0.07227 0.07306 0.08001 0.10873 0.11108 0.11310 0.11681 0.11826 0.11879 0.11956 0.12365 0.12390 0.13263 0.14029 0.14259 0.14437 0.14533 0.15268 0.15450 0.15878 0.16601 0.16880 0.17472 0.18101 0.18508 0.19101 0.19336 0.19651 0.21027 0.21679 0.22424 0.24116 0.24765 0.25291 0.27202 0.27373 0.27565 0.28199 0.30910 0.32109 0.32509 0.32940 0.33056 0.33140 0.33274 0.33289 0.33379 0.33560 0.33790 0.34136 0.34221 0.34373 0.35347 0.35954 0.36039 0.36189 0.36268 0.36559 0.37233 0.37578 0.38121 0.39525 0.40367 0.40739 0.41556 0.42508 0.46037 0.46773 0.49013 0.50029 0.52248 0.54390 0.55080 Angle between quadratic step and forces= 68.78 degrees. 1 2 0.00008305 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A65 A66 A67 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 D88 D89 D90 D91 D92 D93 D94 D95 3.34226 2.70177 1.82252 2.66900 2.60718 2.57219 2.76998 2.54232 2.49559 2.50625 2.57651 2.93531 2.90881 2.91086 2.91018 2.93332 2.07055 2.05840 2.06550 2.06689 2.06378 2.06853 2.06683 2.06360 2.06312 2.06681 2.06666 2.03742 2.63525 2.63908 2.03846 2.63790 2.04249 2.62525 2.04664 2.62286 2.04557 2.63220 2.04556 1.90091 2.09552 2.12869 1.91572 2.23767 1.78881 1.79377 1.93992 1.87822 1.93932 1.89370 1.90482 1.90695 1.88696 1.91653 1.91537 1.98665 1.89948 1.85824 1.90282 1.85941 1.95730 1.95365 1.85128 1.94074 1.94715 1.90197 1.95903 1.88708 1.88730 1.87879 1.93517 1.91890 1.94711 1.88510 1.89009 1.88562 1.94867 1.90844 1.95522 1.88404 1.88975 1.87495 1.92187 2.14723 2.21405 2.17402 2.00658 2.10256 2.00459 2.12510 2.15349 2.08445 2.12654 2.07217 2.09682 2.08126 2.10509 2.08770 2.09003 2.10544 2.07804 2.09893 2.10620 2.08394 2.08248 2.11677 2.72219 -1.38418 0.65274 -1.43082 2.74106 0.61398 0.20915 -2.94024 3.09971 0.00465 2.34911 -1.88143 0.23816 -0.84822 1.20442 -2.95918 -0.00728 -3.14021 -3.09862 0.05163 -0.00063 3.13577 0.00636 3.13887 -0.00355 -3.13986 3.04727 0.91286 -1.15638 -1.16469 2.98408 0.91485 0.92233 -1.21208 3.00187 0.93972 3.02208 -1.18169 -1.12216 0.96019 3.03961 3.08465 -1.11617 0.96324 -1.05559 -3.13894 1.05264 1.04507 -1.03828 -3.12988 3.12009 1.03675 -1.05486 -1.04024 -3.12397 1.08271 3.09765 1.01392 -1.06258 1.02955 -1.05418 -3.13068 2.72895 0.65050 -1.41670 -1.43620 2.76854 0.70134 0.65649 -1.42196 2.79403 3.14042 0.00618 0.00702 -3.12721 -3.13748 0.00975 -0.00334 -3.13929 -0.00574 -3.14136 3.12873 -0.00689 -0.00162 -3.13745 3.13425 -0.00158 -3.13867 0.00081 -0.00311 3.13637 -3.14081 0.00289 -0.00500 3.13870 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00000 -0.00004 -0.00002 -0.00002 0.00006 0.00002 0.00003 -0.00000 0.00001 0.00005 -0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00004 -0.00003 -0.00003 0.00002 0.00003 -0.00001 0.00005 0.00005 -0.00007 0.00003 0.00014 0.00016 0.00016 0.00002 0.00003 0.00004 -0.00003 -0.00001 0.00008 0.00010 -0.00002 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00007 0.00002 0.00006 0.00005 0.00001 0.00004 0.00006 0.00002 0.00005 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00004 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00009 0.00009 0.00010 0.00008 0.00008 0.00009 0.00009 0.00009 0.00010 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00003 -0.00000 -0.00004 -0.00002 -0.00002 0.00006 0.00002 0.00003 -0.00000 0.00001 0.00005 -0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00004 -0.00003 -0.00003 0.00002 0.00003 -0.00001 0.00005 0.00005 -0.00007 0.00003 0.00014 0.00016 0.00016 0.00002 0.00003 0.00004 -0.00003 -0.00001 0.00008 0.00010 -0.00002 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00007 0.00002 0.00006 0.00005 0.00001 0.00004 0.00006 0.00002 0.00005 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00004 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00009 0.00009 0.00010 0.00008 0.00008 0.00009 0.00009 0.00009 0.00010 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 3.34222 2.70174 1.82252 2.66896 2.60716 2.57217 2.77004 2.54234 2.49562 2.50625 2.57652 2.93536 2.90880 2.91087 2.91019 2.93330 2.07055 2.05840 2.06550 2.06689 2.06377 2.06852 2.06683 2.06359 2.06310 2.06681 2.06665 2.03741 2.63525 2.63908 2.03845 2.63789 2.04249 2.62525 2.04664 2.62286 2.04557 2.63220 2.04556 1.90092 2.09551 2.12868 1.91573 2.23767 1.78881 1.79377 1.93993 1.87821 1.93934 1.89369 1.90482 1.90696 1.88699 1.91656 1.91535 1.98663 1.89946 1.85823 1.90281 1.85943 1.95730 1.95364 1.85125 1.94077 1.94713 1.90196 1.95904 1.88708 1.88730 1.87882 1.93514 1.91890 1.94710 1.88512 1.89011 1.88563 1.94868 1.90842 1.95519 1.88404 1.88977 1.87496 1.92186 2.14721 2.21408 2.17401 2.00659 2.10256 2.00458 2.12510 2.15350 2.08445 2.12653 2.07218 2.09682 2.08125 2.10510 2.08771 2.09004 2.10542 2.07804 2.09894 2.10619 2.08394 2.08248 2.11677 2.72214 -1.38420 0.65271 -1.43080 2.74110 0.61397 0.20919 -2.94019 3.09964 0.00468 2.34925 -1.88127 0.23832 -0.84820 1.20446 -2.95914 -0.00731 -3.14022 -3.09855 0.05173 -0.00065 3.13575 0.00638 3.13887 -0.00355 -3.13986 3.04734 0.91288 -1.15632 -1.16464 2.98409 0.91489 0.92239 -1.21207 3.00192 0.93973 3.02207 -1.18167 -1.12214 0.96020 3.03964 3.08467 -1.11617 0.96327 -1.05562 -3.13896 1.05262 1.04503 -1.03831 -3.12992 3.12005 1.03671 -1.05490 -1.04015 -3.12388 1.08281 3.09774 1.01401 -1.06249 1.02965 -1.05408 -3.13058 2.72892 0.65047 -1.41669 -1.43618 2.76856 0.70139 0.65646 -1.42198 2.79404 3.14043 0.00620 0.00704 -3.12720 -3.13750 0.00975 -0.00335 -3.13929 -0.00574 -3.14136 3.12872 -0.00689 -0.00162 -3.13744 3.13424 -0.00158 -3.13868 0.00080 -0.00312 3.13637 -3.14081 0.00290 -0.00501 3.13869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000393 0.000083 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.298926e-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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7686 1.4297 0.9644 1.4124 1.3797 1.3611 1.4658 1.3453 1.3206 1.3263 1.3634 1.5533 1.5393 1.5404 1.54 1.5522 1.0957 1.0893 1.093 1.0938 1.0921 1.0946 1.0937 1.092 1.0918 1.0937 1.0936 1.0782 1.3945 1.3965 1.0787 1.3959 1.0808 1.3892 1.083 1.388 1.0825 1.3929 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.9139 120.0642 121.9652 109.7627 128.209 102.4911 102.7753 111.1494 107.614 111.1151 108.5011 109.1381 109.2603 108.1147 109.8092 109.7423 113.8267 108.8319 106.4693 109.0235 106.5363 112.1451 111.936 106.0706 111.1963 111.5635 108.9751 112.2444 108.1215 108.1345 107.6466 110.877 109.9451 111.5613 108.0085 108.2941 108.038 111.6507 109.3454 112.0257 107.9473 108.2748 107.4266 110.1148 123.0271 126.8559 124.562 114.9685 120.468 114.8544 121.759 123.3858 119.4304 121.8418 118.7264 120.1389 119.2477 120.6127 119.6165 119.7497 120.6329 119.0629 120.2599 120.6763 119.4008 119.3171 121.282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 155.9698 -79.3074 37.3992 -81.9801 157.0513 35.1785 11.9832 -168.4634 177.6003 0.2665 134.5942 -107.7979 13.6454 -48.5996 69.0083 -169.5484 -0.4169 -179.9207 -177.5381 2.9581 -0.0362 179.6666 0.3642 179.8443 -0.2036 -179.9009 174.5959 52.303 -66.2555 -66.7318 170.9752 52.4168 52.8457 -69.4473 171.9943 53.8422 173.1526 -67.7058 -64.2953 55.0151 174.1567 176.7376 -63.952 55.1896 -60.481 -179.8479 60.3119 59.8779 -59.489 -179.3291 178.768 59.4011 -60.439 -59.6016 -178.9906 62.0346 177.4824 58.0935 -60.8813 58.989 -60.3999 -179.3747 156.3571 37.2707 -81.1708 -82.2881 158.6255 40.184 37.6139 -81.4725 160.086 179.9328 0.3542 0.4025 -179.1761 -179.7646 0.5588 -0.1912 -179.8679 -0.3289 -179.9866 179.2629 -0.3948 -0.0928 -179.7627 179.5794 -0.0905 -179.8328 0.0464 -0.1782 179.701 -179.9551 0.1656 -0.2866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.4481636611 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443723327 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.234953 0.000000 5.911431 3.595384 0.000000 7.152064 2.725076 2.343723 0.000000 7.483414 3.298725 3.505251 1.361145 0.000000 8.216328 4.128818 4.161051 2.190002 2.261979 0.000000 8.416369 2.416153 3.162467 3.860599 4.663848 5.841243 0.000000 8.134998 1.429715 2.377449 2.501604 3.474966 4.336206 1.553300 0.000000 6.799284 2.440845 1.412377 1.465808 2.472613 3.616261 2.601968 1.552245 0.000000 7.470498 3.782912 2.910758 4.458593 5.383018 6.527224 1.539276 2.550966 3.011386 0.000000 9.792021 2.914922 4.379727 4.991077 5.839141 6.717260 1.540361 2.496696 3.910669 2.499370 0.000000 8.717925 2.840430 4.064501 4.297765 4.679215 6.317363 1.540000 2.551038 3.182571 2.509039 2.511827 0.000000 7.629310 3.341167 2.939688 1.345339 2.213822 1.326253 4.734637 3.222111 2.529433 5.309872 5.625414 5.413047 0.000000 4.535718 4.820962 1.379662 3.089927 3.955014 4.725905 4.226748 3.659396 2.418813 3.656091 5.555764 4.881792 3.700649 0.000000 8.089071 4.034540 4.345047 2.091482 1.320609 1.363430 5.731425 4.376301 3.504658 6.489760 6.760344 5.872899 2.101809 4.780268 0.000000 4.033113 5.289597 2.455819 3.218904 3.603280 4.723132 4.943142 4.367884 2.889880 4.541114 6.404724 5.215403 4.003913 1.394514 4.452679 0.000000 4.025515 5.921725 2.341031 4.363178 5.312090 5.807870 5.011015 4.630964 3.646146 4.088672 6.181642 5.834129 4.747551 1.396540 6.038094 2.422803 0.000000 2.732166 6.679346 3.705266 4.551774 4.792715 5.812360 6.184821 5.731778 4.279735 5.584602 7.650944 6.385692 5.223787 2.409620 5.523441 1.395918 2.788586 0.000000 2.735105 7.187710 3.629920 5.419817 6.179694 6.720396 6.238349 5.932733 4.821876 5.223966 7.463383 6.900313 5.810292 2.414232 6.863694 2.801168 1.389225 2.423699 0.000000 1.768646 7.496694 4.143269 5.480736 5.947777 6.708488 6.729525 6.379772 5.058927 5.862014 8.101593 7.125144 5.996530 2.767072 6.628840 2.406236 2.397937 1.387955 1.392901 0.000000 8.307522 2.074352 2.411018 2.887803 4.079855 4.399609 2.170719 1.095690 2.138773 2.828539 2.646749 3.485697 3.178447 3.787363 4.763041 4.745379 4.525998 6.071995 5.899338 6.542316 0.000000 6.565112 2.886028 2.083539 2.054032 2.503941 4.214187 2.732903 2.195134 1.089258 3.075913 4.211179 2.788157 3.338644 2.606770 3.756311 2.653835 3.905407 3.969214 4.895833 4.904398 3.038872 0.000000 7.417393 4.110376 2.751392 4.597024 5.710654 6.500091 2.191066 2.766117 3.241996 1.093018 2.789781 3.476401 5.206217 3.557783 6.683730 4.696880 3.719154 5.709475 4.936484 5.796777 2.607620 3.608105 0.000000 8.038258 4.568116 3.977839 5.503544 6.351270 7.589808 2.158825 3.488927 4.054659 1.093753 2.674530 2.761149 6.387022 4.594275 7.499040 5.413319 4.883906 6.339371 5.894903 6.538543 3.772584 3.982335 1.770496 0.000000 6.498302 4.137759 2.550610 4.208950 5.021798 6.347161 2.198820 2.885345 2.759223 1.092104 3.471921 2.738451 5.184196 2.934376 6.191181 3.652332 3.433388 4.603797 4.434320 4.921843 3.317981 2.569183 1.769307 1.764425 0.000000 9.834147 3.332924 4.339736 5.172070 6.198520 6.745830 2.184637 2.740078 4.145788 2.743975 1.094619 3.475428 5.582992 5.564475 7.002664 6.592372 6.015660 7.822806 7.340982 8.134875 2.428481 4.668675 2.585242 3.007473 3.780248 0.000000 10.188413 3.894603 5.140111 5.930356 6.719079 7.748823 2.172171 3.460352 4.746363 2.726360 1.093721 2.740853 6.650599 6.189129 7.717590 7.013175 6.714520 8.175533 7.919645 8.565492 3.668525 4.882260 3.135444 2.440103 3.713677 1.770500 0.000000 10.553220 2.591984 4.964514 5.088133 5.795696 6.613537 2.191237 2.747761 4.248978 3.468785 1.092010 2.772898 5.662581 6.208716 6.619796 6.953971 6.972696 8.263387 8.276763 8.836306 2.973635 4.555733 3.796698 3.691203 4.342382 1.772313 1.768719 0.000000 9.550049 2.519989 4.695786 4.410947 4.610787 6.217109 2.191837 2.811247 3.587989 3.476028 2.762377 1.091754 5.466191 5.611465 5.705982 5.861346 6.670511 7.089528 7.771145 7.939038 3.769358 3.261076 4.341818 3.749663 3.769093 3.779844 3.086323 2.574977 0.000000 9.142074 3.842333 4.861092 5.354555 5.736800 7.402182 2.164187 3.495073 4.158037 2.717855 2.739911 1.093711 6.467317 5.576172 6.951651 5.931900 6.378166 6.989322 7.372475 7.630212 4.307726 3.715169 3.743969 2.516323 3.019180 3.741404 2.513591 3.109756 1.767488 0.000000 7.918933 3.221181 3.794146 3.963655 4.170824 6.048125 2.197917 2.836947 2.892241 2.780940 3.483329 1.093628 5.217419 4.360236 5.451359 4.446596 5.406738 5.545036 6.341975 6.385903 3.857145 2.162506 3.777508 3.158098 2.561118 4.343101 3.751907 3.789013 1.771087 1.763140 0.000000 9.481545 0.964437 3.800099 2.605599 3.224757 3.522036 3.228653 1.966758 2.759755 4.482598 3.586891 3.798136 2.835490 5.048957 3.653539 5.540954 6.128501 6.933251 7.407894 7.739088 2.205321 3.411083 4.628857 5.337266 4.826497 3.776305 4.631206 3.204219 3.460466 4.799737 4.119049 0.000000 7.735847 3.627488 2.856211 2.133889 3.240571 2.153297 4.770163 3.283835 2.850903 5.205605 5.494057 5.718658 1.078154 3.727760 3.159027 4.356499 4.520457 5.538024 5.664167 6.085518 2.878677 3.840561 4.885644 6.281283 5.202648 5.244215 6.531931 5.616421 5.860701 6.716217 5.655208 3.072563 0.000000 8.647164 4.861986 5.370205 3.132020 2.099341 2.154338 6.642120 5.347556 4.492585 7.449187 7.664083 6.619144 3.142923 5.699476 1.078707 5.191929 6.964052 6.128604 7.685720 7.307395 5.793305 4.598735 7.706393 8.427943 7.112392 7.969585 8.597782 7.447352 6.357060 7.680555 6.144429 4.487915 4.171429 0.000000 4.869199 4.824904 2.756060 2.705270 2.740612 4.211550 4.828469 4.157069 2.634054 4.743032 6.317257 4.876032 3.671656 2.168700 3.677721 1.080840 3.412674 2.137080 3.881742 3.377611 4.713796 2.197142 5.062084 5.629203 3.910121 6.633233 6.967623 6.719635 5.364453 5.681332 4.034188 5.079725 4.270971 4.330843 0.000000 4.887895 5.943923 2.526667 4.736807 5.855690 6.145259 4.900425 4.586309 3.924518 3.892971 5.856202 5.949524 4.975916 2.145055 6.542397 3.397180 1.083035 3.871499 2.152968 3.386943 4.261077 4.371326 3.259707 4.642958 3.495075 5.520190 6.372063 6.702276 6.796845 6.440331 5.713437 6.119658 4.532219 7.534319 4.302298 0.000000 2.873152 7.247699 4.596462 5.056247 5.012837 6.163218 6.897185 6.441199 4.946427 6.404791 8.405258 6.900633 5.772105 3.390663 5.690907 2.149400 3.871052 1.082471 3.404770 2.151566 6.887098 4.489578 6.640290 7.124050 5.390793 8.667224 8.917015 8.952113 7.531689 7.500290 5.963062 7.506926 6.231060 6.123746 2.452556 4.953963 0.000000 2.876834 8.064668 4.489276 6.398574 7.221141 7.630592 6.980540 6.756238 5.763993 5.837525 8.099148 7.727214 6.696156 3.396943 7.866138 3.883629 2.148782 3.404288 1.082464 2.156476 6.616294 5.892259 5.429185 6.407880 5.129519 7.883323 8.495188 8.972970 8.640679 8.121735 7.233594 8.273332 6.432656 8.700675 4.964172 2.486222 4.298842 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4465427 0.1826269 0.1439127 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= 556 RedAO= T EigKep= 1.63D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.92D-07 NBFU= 554 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= 572 571 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53153521586 -1319.53153522 1 1.314786749043e+03 -6.520958191427e+03 2.173227788761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11752 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 820000000 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= 3.71D-14 1.00D-09 XBig12= 2.03D+02 7.29D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.71D-14 1.00D-09 XBig12= 3.64D+01 1.31D+00. 114 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 2.98D-01 4.40D-02. 114 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 1.47D-03 3.30D-03. 114 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 3.99D-06 2.71D-04. 96 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 8.22D-09 1.06D-05. 42 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 1.12D-11 3.27D-07. 3 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 1.56D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 711 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.077 13.251 272.987 -8.491 26.519 273.664 319.514 13.566 279.841 -10.395 30.010 295.580 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT75300.300S Wed Sep 1 04:20:01 2021 5.98966752e-01 -1.27799141e+00 -8.04730041e-01 3.16076810e+02 1.32510984e+01 2.72987000e+02 -8.49124030e+00 2.65191163e+01 2.73664228e+02 -9.5365 -4.3861 -0.0014 -0.0011 0.0010 5.9228 22.0303 32.8343 42.2870 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 18.5671 32.6171 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0.000007730 0.000008476 -0.000002734 -0.000001509 0.000016779 0.000001308 -0.000004955 0.000004370 0.000001343 0.000005639 -0.000004747 -0.000001479 -0.000008254 0.000005936 -0.000000204 0.000001880 -0.000004111 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF20/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triadimenol_RR CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 1 1 1 1 14.2400000 5.6000000 5.6000000 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 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 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 576 A 556 A 556 881 576 78 78 1713.4481636611 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443723327 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.234953 0.000000 5.911431 3.595384 0.000000 7.152064 2.725076 2.343723 0.000000 7.483414 3.298725 3.505251 1.361145 0.000000 8.216328 4.128818 4.161051 2.190002 2.261979 0.000000 8.416369 2.416153 3.162467 3.860599 4.663848 5.841243 0.000000 8.134998 1.429715 2.377449 2.501604 3.474966 4.336206 1.553300 0.000000 6.799284 2.440845 1.412377 1.465808 2.472613 3.616261 2.601968 1.552245 0.000000 7.470498 3.782912 2.910758 4.458593 5.383018 6.527224 1.539276 2.550966 3.011386 0.000000 9.792021 2.914922 4.379727 4.991077 5.839141 6.717260 1.540361 2.496696 3.910669 2.499370 0.000000 8.717925 2.840430 4.064501 4.297765 4.679215 6.317363 1.540000 2.551038 3.182571 2.509039 2.511827 0.000000 7.629310 3.341167 2.939688 1.345339 2.213822 1.326253 4.734637 3.222111 2.529433 5.309872 5.625414 5.413047 0.000000 4.535718 4.820962 1.379662 3.089927 3.955014 4.725905 4.226748 3.659396 2.418813 3.656091 5.555764 4.881792 3.700649 0.000000 8.089071 4.034540 4.345047 2.091482 1.320609 1.363430 5.731425 4.376301 3.504658 6.489760 6.760344 5.872899 2.101809 4.780268 0.000000 4.033113 5.289597 2.455819 3.218904 3.603280 4.723132 4.943142 4.367884 2.889880 4.541114 6.404724 5.215403 4.003913 1.394514 4.452679 0.000000 4.025515 5.921725 2.341031 4.363178 5.312090 5.807870 5.011015 4.630964 3.646146 4.088672 6.181642 5.834129 4.747551 1.396540 6.038094 2.422803 0.000000 2.732166 6.679346 3.705266 4.551774 4.792715 5.812360 6.184821 5.731778 4.279735 5.584602 7.650944 6.385692 5.223787 2.409620 5.523441 1.395918 2.788586 0.000000 2.735105 7.187710 3.629920 5.419817 6.179694 6.720396 6.238349 5.932733 4.821876 5.223966 7.463383 6.900313 5.810292 2.414232 6.863694 2.801168 1.389225 2.423699 0.000000 1.768646 7.496694 4.143269 5.480736 5.947777 6.708488 6.729525 6.379772 5.058927 5.862014 8.101593 7.125144 5.996530 2.767072 6.628840 2.406236 2.397937 1.387955 1.392901 0.000000 8.307522 2.074352 2.411018 2.887803 4.079855 4.399609 2.170719 1.095690 2.138773 2.828539 2.646749 3.485697 3.178447 3.787363 4.763041 4.745379 4.525998 6.071995 5.899338 6.542316 0.000000 6.565112 2.886028 2.083539 2.054032 2.503941 4.214187 2.732903 2.195134 1.089258 3.075913 4.211179 2.788157 3.338644 2.606770 3.756311 2.653835 3.905407 3.969214 4.895833 4.904398 3.038872 0.000000 7.417393 4.110376 2.751392 4.597024 5.710654 6.500091 2.191066 2.766117 3.241996 1.093018 2.789781 3.476401 5.206217 3.557783 6.683730 4.696880 3.719154 5.709475 4.936484 5.796777 2.607620 3.608105 0.000000 8.038258 4.568116 3.977839 5.503544 6.351270 7.589808 2.158825 3.488927 4.054659 1.093753 2.674530 2.761149 6.387022 4.594275 7.499040 5.413319 4.883906 6.339371 5.894903 6.538543 3.772584 3.982335 1.770496 0.000000 6.498302 4.137759 2.550610 4.208950 5.021798 6.347161 2.198820 2.885345 2.759223 1.092104 3.471921 2.738451 5.184196 2.934376 6.191181 3.652332 3.433388 4.603797 4.434320 4.921843 3.317981 2.569183 1.769307 1.764425 0.000000 9.834147 3.332924 4.339736 5.172070 6.198520 6.745830 2.184637 2.740078 4.145788 2.743975 1.094619 3.475428 5.582992 5.564475 7.002664 6.592372 6.015660 7.822806 7.340982 8.134875 2.428481 4.668675 2.585242 3.007473 3.780248 0.000000 10.188413 3.894603 5.140111 5.930356 6.719079 7.748823 2.172171 3.460352 4.746363 2.726360 1.093721 2.740853 6.650599 6.189129 7.717590 7.013175 6.714520 8.175533 7.919645 8.565492 3.668525 4.882260 3.135444 2.440103 3.713677 1.770500 0.000000 10.553220 2.591984 4.964514 5.088133 5.795696 6.613537 2.191237 2.747761 4.248978 3.468785 1.092010 2.772898 5.662581 6.208716 6.619796 6.953971 6.972696 8.263387 8.276763 8.836306 2.973635 4.555733 3.796698 3.691203 4.342382 1.772313 1.768719 0.000000 9.550049 2.519989 4.695786 4.410947 4.610787 6.217109 2.191837 2.811247 3.587989 3.476028 2.762377 1.091754 5.466191 5.611465 5.705982 5.861346 6.670511 7.089528 7.771145 7.939038 3.769358 3.261076 4.341818 3.749663 3.769093 3.779844 3.086323 2.574977 0.000000 9.142074 3.842333 4.861092 5.354555 5.736800 7.402182 2.164187 3.495073 4.158037 2.717855 2.739911 1.093711 6.467317 5.576172 6.951651 5.931900 6.378166 6.989322 7.372475 7.630212 4.307726 3.715169 3.743969 2.516323 3.019180 3.741404 2.513591 3.109756 1.767488 0.000000 7.918933 3.221181 3.794146 3.963655 4.170824 6.048125 2.197917 2.836947 2.892241 2.780940 3.483329 1.093628 5.217419 4.360236 5.451359 4.446596 5.406738 5.545036 6.341975 6.385903 3.857145 2.162506 3.777508 3.158098 2.561118 4.343101 3.751907 3.789013 1.771087 1.763140 0.000000 9.481545 0.964437 3.800099 2.605599 3.224757 3.522036 3.228653 1.966758 2.759755 4.482598 3.586891 3.798136 2.835490 5.048957 3.653539 5.540954 6.128501 6.933251 7.407894 7.739088 2.205321 3.411083 4.628857 5.337266 4.826497 3.776305 4.631206 3.204219 3.460466 4.799737 4.119049 0.000000 7.735847 3.627488 2.856211 2.133889 3.240571 2.153297 4.770163 3.283835 2.850903 5.205605 5.494057 5.718658 1.078154 3.727760 3.159027 4.356499 4.520457 5.538024 5.664167 6.085518 2.878677 3.840561 4.885644 6.281283 5.202648 5.244215 6.531931 5.616421 5.860701 6.716217 5.655208 3.072563 0.000000 8.647164 4.861986 5.370205 3.132020 2.099341 2.154338 6.642120 5.347556 4.492585 7.449187 7.664083 6.619144 3.142923 5.699476 1.078707 5.191929 6.964052 6.128604 7.685720 7.307395 5.793305 4.598735 7.706393 8.427943 7.112392 7.969585 8.597782 7.447352 6.357060 7.680555 6.144429 4.487915 4.171429 0.000000 4.869199 4.824904 2.756060 2.705270 2.740612 4.211550 4.828469 4.157069 2.634054 4.743032 6.317257 4.876032 3.671656 2.168700 3.677721 1.080840 3.412674 2.137080 3.881742 3.377611 4.713796 2.197142 5.062084 5.629203 3.910121 6.633233 6.967623 6.719635 5.364453 5.681332 4.034188 5.079725 4.270971 4.330843 0.000000 4.887895 5.943923 2.526667 4.736807 5.855690 6.145259 4.900425 4.586309 3.924518 3.892971 5.856202 5.949524 4.975916 2.145055 6.542397 3.397180 1.083035 3.871499 2.152968 3.386943 4.261077 4.371326 3.259707 4.642958 3.495075 5.520190 6.372063 6.702276 6.796845 6.440331 5.713437 6.119658 4.532219 7.534319 4.302298 0.000000 2.873152 7.247699 4.596462 5.056247 5.012837 6.163218 6.897185 6.441199 4.946427 6.404791 8.405258 6.900633 5.772105 3.390663 5.690907 2.149400 3.871052 1.082471 3.404770 2.151566 6.887098 4.489578 6.640290 7.124050 5.390793 8.667224 8.917015 8.952113 7.531689 7.500290 5.963062 7.506926 6.231060 6.123746 2.452556 4.953963 0.000000 2.876834 8.064668 4.489276 6.398574 7.221141 7.630592 6.980540 6.756238 5.763993 5.837525 8.099148 7.727214 6.696156 3.396943 7.866138 3.883629 2.148782 3.404288 1.082464 2.156476 6.616294 5.892259 5.429185 6.407880 5.129519 7.883323 8.495188 8.972970 8.640679 8.121735 7.233594 8.273332 6.432656 8.700675 4.964172 2.486222 4.298842 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4465427 0.1826269 0.1439127 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= 556 RedAO= T EigKep= 1.63D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.92D-07 NBFU= 554 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= 572 571 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53153521588 -1319.53153522 1 1.314786748474e+03 -6.520958192903e+03 2.173227790806e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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. PT859.600S Wed Sep 1 04:21:03 2021 GINC-BELVIS23 PAULAPLA 01-Sep-2021 0 Wavefunction triadimenol_RR CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5315352 RMSD=6.822e-09 Dipole=0.7051241,-1.3678772,-0.520893 Quadrupole=-7.6269521,1.3559307,6.2710213,-3.942431,-2.795991,6.5638554 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.4000535529 -0.8544837657 0.7618586489 0 3.6773524415 0.5931034132 -0.1267089814 0 0.3084011406 -0.5061269688 -0.7338726299 0 1.1872981345 1.6491193871 -0.4591202742 0 1.1858208049 2.6831645371 0.426015191 0 1.1491044269 3.4527621095 -1.7007011364 0 2.9784850968 -1.6208162237 0.5425744099 0 2.6474771712 -0.3778905237 -0.3282350524 0 1.2627222159 0.2524524419 -0.0206854547 0 1.8437919833 -2.6591917626 0.4824340679 0 4.2581664711 -2.2616284474 -0.027064186 0 3.2202288352 -1.2215489999 2.010138857 0 1.1707288885 2.1267820891 -1.7166978316 0 -1.0091554502 -0.5200287517 -0.3248279089 0 1.162139212 3.7384468486 -0.367600795 0 -1.5538703706 0.3506409596 0.6185113161 0 -1.8067844467 -1.4882180159 -0.9386037987 0 -2.9048558484 0.2420238442 0.9526168502 0 -3.1524164018 -1.5941100266 -0.6099583961 0 -3.6879718417 -0.7248213431 0.3375075824 0 2.6243756765 -0.6798026514 -1.3812556635 0 1.0631141484 0.2613478118 1.0500902663 0 1.5999034796 -2.9284792776 -0.5484349915 0 2.1632726684 -3.5657337505 1.0043621859 0 0.9314539707 -2.3030698734 0.9656606549 0 4.1083829477 -2.5758851326 -1.0648495155 0 4.5252969677 -3.1457544632 0.5587579787 0 5.1015856978 -1.5686410715 0.0029058838 0 4.0491032508 -0.5173086782 2.1046881288 0 3.4679499963 -2.1137301164 2.5922484016 0 2.333360554 -0.7702725883 2.4638313922 0 3.7122733518 1.1757216492 -0.8944819088 0 1.1672825649 1.4904108665 -2.5870054221 0 1.1492453679 4.7433795528 0.02425701 0 -0.9602453228 1.116456256 1.0974178226 0 -1.3627578423 -2.155589755 -1.6669029972 0 -3.33310055 0.9153356437 1.6840539234 0 -3.7715792784 -2.3463419547 -1.0816721234 Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF20/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triadimenol_RR CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 1 1 1 1 14.2400000 5.6000000 5.6000000 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 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 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 576 A 556 A 556 881 576 78 78 1713.4481636611 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443723327 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.234953 0.000000 5.911431 3.595384 0.000000 7.152064 2.725076 2.343723 0.000000 7.483414 3.298725 3.505251 1.361145 0.000000 8.216328 4.128818 4.161051 2.190002 2.261979 0.000000 8.416369 2.416153 3.162467 3.860599 4.663848 5.841243 0.000000 8.134998 1.429715 2.377449 2.501604 3.474966 4.336206 1.553300 0.000000 6.799284 2.440845 1.412377 1.465808 2.472613 3.616261 2.601968 1.552245 0.000000 7.470498 3.782912 2.910758 4.458593 5.383018 6.527224 1.539276 2.550966 3.011386 0.000000 9.792021 2.914922 4.379727 4.991077 5.839141 6.717260 1.540361 2.496696 3.910669 2.499370 0.000000 8.717925 2.840430 4.064501 4.297765 4.679215 6.317363 1.540000 2.551038 3.182571 2.509039 2.511827 0.000000 7.629310 3.341167 2.939688 1.345339 2.213822 1.326253 4.734637 3.222111 2.529433 5.309872 5.625414 5.413047 0.000000 4.535718 4.820962 1.379662 3.089927 3.955014 4.725905 4.226748 3.659396 2.418813 3.656091 5.555764 4.881792 3.700649 0.000000 8.089071 4.034540 4.345047 2.091482 1.320609 1.363430 5.731425 4.376301 3.504658 6.489760 6.760344 5.872899 2.101809 4.780268 0.000000 4.033113 5.289597 2.455819 3.218904 3.603280 4.723132 4.943142 4.367884 2.889880 4.541114 6.404724 5.215403 4.003913 1.394514 4.452679 0.000000 4.025515 5.921725 2.341031 4.363178 5.312090 5.807870 5.011015 4.630964 3.646146 4.088672 6.181642 5.834129 4.747551 1.396540 6.038094 2.422803 0.000000 2.732166 6.679346 3.705266 4.551774 4.792715 5.812360 6.184821 5.731778 4.279735 5.584602 7.650944 6.385692 5.223787 2.409620 5.523441 1.395918 2.788586 0.000000 2.735105 7.187710 3.629920 5.419817 6.179694 6.720396 6.238349 5.932733 4.821876 5.223966 7.463383 6.900313 5.810292 2.414232 6.863694 2.801168 1.389225 2.423699 0.000000 1.768646 7.496694 4.143269 5.480736 5.947777 6.708488 6.729525 6.379772 5.058927 5.862014 8.101593 7.125144 5.996530 2.767072 6.628840 2.406236 2.397937 1.387955 1.392901 0.000000 8.307522 2.074352 2.411018 2.887803 4.079855 4.399609 2.170719 1.095690 2.138773 2.828539 2.646749 3.485697 3.178447 3.787363 4.763041 4.745379 4.525998 6.071995 5.899338 6.542316 0.000000 6.565112 2.886028 2.083539 2.054032 2.503941 4.214187 2.732903 2.195134 1.089258 3.075913 4.211179 2.788157 3.338644 2.606770 3.756311 2.653835 3.905407 3.969214 4.895833 4.904398 3.038872 0.000000 7.417393 4.110376 2.751392 4.597024 5.710654 6.500091 2.191066 2.766117 3.241996 1.093018 2.789781 3.476401 5.206217 3.557783 6.683730 4.696880 3.719154 5.709475 4.936484 5.796777 2.607620 3.608105 0.000000 8.038258 4.568116 3.977839 5.503544 6.351270 7.589808 2.158825 3.488927 4.054659 1.093753 2.674530 2.761149 6.387022 4.594275 7.499040 5.413319 4.883906 6.339371 5.894903 6.538543 3.772584 3.982335 1.770496 0.000000 6.498302 4.137759 2.550610 4.208950 5.021798 6.347161 2.198820 2.885345 2.759223 1.092104 3.471921 2.738451 5.184196 2.934376 6.191181 3.652332 3.433388 4.603797 4.434320 4.921843 3.317981 2.569183 1.769307 1.764425 0.000000 9.834147 3.332924 4.339736 5.172070 6.198520 6.745830 2.184637 2.740078 4.145788 2.743975 1.094619 3.475428 5.582992 5.564475 7.002664 6.592372 6.015660 7.822806 7.340982 8.134875 2.428481 4.668675 2.585242 3.007473 3.780248 0.000000 10.188413 3.894603 5.140111 5.930356 6.719079 7.748823 2.172171 3.460352 4.746363 2.726360 1.093721 2.740853 6.650599 6.189129 7.717590 7.013175 6.714520 8.175533 7.919645 8.565492 3.668525 4.882260 3.135444 2.440103 3.713677 1.770500 0.000000 10.553220 2.591984 4.964514 5.088133 5.795696 6.613537 2.191237 2.747761 4.248978 3.468785 1.092010 2.772898 5.662581 6.208716 6.619796 6.953971 6.972696 8.263387 8.276763 8.836306 2.973635 4.555733 3.796698 3.691203 4.342382 1.772313 1.768719 0.000000 9.550049 2.519989 4.695786 4.410947 4.610787 6.217109 2.191837 2.811247 3.587989 3.476028 2.762377 1.091754 5.466191 5.611465 5.705982 5.861346 6.670511 7.089528 7.771145 7.939038 3.769358 3.261076 4.341818 3.749663 3.769093 3.779844 3.086323 2.574977 0.000000 9.142074 3.842333 4.861092 5.354555 5.736800 7.402182 2.164187 3.495073 4.158037 2.717855 2.739911 1.093711 6.467317 5.576172 6.951651 5.931900 6.378166 6.989322 7.372475 7.630212 4.307726 3.715169 3.743969 2.516323 3.019180 3.741404 2.513591 3.109756 1.767488 0.000000 7.918933 3.221181 3.794146 3.963655 4.170824 6.048125 2.197917 2.836947 2.892241 2.780940 3.483329 1.093628 5.217419 4.360236 5.451359 4.446596 5.406738 5.545036 6.341975 6.385903 3.857145 2.162506 3.777508 3.158098 2.561118 4.343101 3.751907 3.789013 1.771087 1.763140 0.000000 9.481545 0.964437 3.800099 2.605599 3.224757 3.522036 3.228653 1.966758 2.759755 4.482598 3.586891 3.798136 2.835490 5.048957 3.653539 5.540954 6.128501 6.933251 7.407894 7.739088 2.205321 3.411083 4.628857 5.337266 4.826497 3.776305 4.631206 3.204219 3.460466 4.799737 4.119049 0.000000 7.735847 3.627488 2.856211 2.133889 3.240571 2.153297 4.770163 3.283835 2.850903 5.205605 5.494057 5.718658 1.078154 3.727760 3.159027 4.356499 4.520457 5.538024 5.664167 6.085518 2.878677 3.840561 4.885644 6.281283 5.202648 5.244215 6.531931 5.616421 5.860701 6.716217 5.655208 3.072563 0.000000 8.647164 4.861986 5.370205 3.132020 2.099341 2.154338 6.642120 5.347556 4.492585 7.449187 7.664083 6.619144 3.142923 5.699476 1.078707 5.191929 6.964052 6.128604 7.685720 7.307395 5.793305 4.598735 7.706393 8.427943 7.112392 7.969585 8.597782 7.447352 6.357060 7.680555 6.144429 4.487915 4.171429 0.000000 4.869199 4.824904 2.756060 2.705270 2.740612 4.211550 4.828469 4.157069 2.634054 4.743032 6.317257 4.876032 3.671656 2.168700 3.677721 1.080840 3.412674 2.137080 3.881742 3.377611 4.713796 2.197142 5.062084 5.629203 3.910121 6.633233 6.967623 6.719635 5.364453 5.681332 4.034188 5.079725 4.270971 4.330843 0.000000 4.887895 5.943923 2.526667 4.736807 5.855690 6.145259 4.900425 4.586309 3.924518 3.892971 5.856202 5.949524 4.975916 2.145055 6.542397 3.397180 1.083035 3.871499 2.152968 3.386943 4.261077 4.371326 3.259707 4.642958 3.495075 5.520190 6.372063 6.702276 6.796845 6.440331 5.713437 6.119658 4.532219 7.534319 4.302298 0.000000 2.873152 7.247699 4.596462 5.056247 5.012837 6.163218 6.897185 6.441199 4.946427 6.404791 8.405258 6.900633 5.772105 3.390663 5.690907 2.149400 3.871052 1.082471 3.404770 2.151566 6.887098 4.489578 6.640290 7.124050 5.390793 8.667224 8.917015 8.952113 7.531689 7.500290 5.963062 7.506926 6.231060 6.123746 2.452556 4.953963 0.000000 2.876834 8.064668 4.489276 6.398574 7.221141 7.630592 6.980540 6.756238 5.763993 5.837525 8.099148 7.727214 6.696156 3.396943 7.866138 3.883629 2.148782 3.404288 1.082464 2.156476 6.616294 5.892259 5.429185 6.407880 5.129519 7.883323 8.495188 8.972970 8.640679 8.121735 7.233594 8.273332 6.432656 8.700675 4.964172 2.486222 4.298842 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4465427 0.1826269 0.1439127 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= 556 RedAO= T EigKep= 1.63D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.92D-07 NBFU= 554 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= 572 571 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53153521588 -1319.53153522 1 1.314786748474e+03 -6.520958192903e+03 2.173227790806e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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 4.9051 252.77 0.0290 0.000 77 80 -0.24900 78 79 0.64995 -1319.35127582 2 Singlet-A 5.3625 231.21 0.0020 0.000 78 80 0.25227 78 81 0.65278 3 Singlet-A 5.5390 223.84 0.2502 0.000 77 79 0.23649 78 80 0.60565 78 81 -0.25168 4 Singlet-A 5.6972 217.62 0.0005 0.000 78 82 -0.44199 78 83 0.50037 78 84 0.18158 5 Singlet-A 5.9303 209.07 0.0040 0.000 78 82 0.43534 78 83 0.47901 78 84 -0.26156 6 Singlet-A 6.1854 200.45 0.0387 0.000 74 81 0.11952 75 81 -0.11068 76 79 0.61645 77 79 0.25669 7 Singlet-A 6.2534 198.27 0.0120 0.000 74 79 0.10239 74 80 0.12699 74 81 0.44629 75 81 -0.31148 76 79 -0.21336 76 81 0.17974 77 81 0.23815 8 Singlet-A 6.2768 197.53 0.0161 0.000 78 82 0.31190 78 84 0.60069 9 Singlet-A 6.3473 195.33 0.0683 0.000 74 81 -0.21819 75 81 0.10130 76 79 -0.10815 77 79 0.20836 77 80 0.22674 77 81 0.53532 10 Singlet-A 6.4274 192.90 0.0135 0.000 77 80 0.12604 77 81 -0.12048 78 85 0.55630 78 86 0.12020 78 87 0.30450 78 88 0.13863 78 89 -0.10836 PT34316S Wed Sep 1 04:57:08 2021 GINC-BELVIS23 PAULAPLA 01-Sep-2021 0 Electronic spectrum triadimenol_RR CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5315352 RMSD=6.823e-09 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.4000535529 -0.8544837657 0.7618586489 0 3.6773524415 0.5931034132 -0.1267089814 0 0.3084011406 -0.5061269688 -0.7338726299 0 1.1872981345 1.6491193871 -0.4591202742 0 1.1858208049 2.6831645371 0.426015191 0 1.1491044269 3.4527621095 -1.7007011364 0 2.9784850968 -1.6208162237 0.5425744099 0 2.6474771712 -0.3778905237 -0.3282350524 0 1.2627222159 0.2524524419 -0.0206854547 0 1.8437919833 -2.6591917626 0.4824340679 0 4.2581664711 -2.2616284474 -0.027064186 0 3.2202288352 -1.2215489999 2.010138857 0 1.1707288885 2.1267820891 -1.7166978316 0 -1.0091554502 -0.5200287517 -0.3248279089 0 1.162139212 3.7384468486 -0.367600795 0 -1.5538703706 0.3506409596 0.6185113161 0 -1.8067844467 -1.4882180159 -0.9386037987 0 -2.9048558484 0.2420238442 0.9526168502 0 -3.1524164018 -1.5941100266 -0.6099583961 0 -3.6879718417 -0.7248213431 0.3375075824 0 2.6243756765 -0.6798026514 -1.3812556635 0 1.0631141484 0.2613478118 1.0500902663 0 1.5999034796 -2.9284792776 -0.5484349915 0 2.1632726684 -3.5657337505 1.0043621859 0 0.9314539707 -2.3030698734 0.9656606549 0 4.1083829477 -2.5758851326 -1.0648495155 0 4.5252969677 -3.1457544632 0.5587579787 0 5.1015856978 -1.5686410715 0.0029058838 0 4.0491032508 -0.5173086782 2.1046881288 0 3.4679499963 -2.1137301164 2.5922484016 0 2.333360554 -0.7702725883 2.4638313922 0 3.7122733518 1.1757216492 -0.8944819088 0 1.1672825649 1.4904108665 -2.5870054221 0 1.1492453679 4.7433795528 0.02425701 0 -0.9602453228 1.116456256 1.0974178226 0 -1.3627578423 -2.155589755 -1.6669029972 0 -3.33310055 0.9153356437 1.6840539234 0 -3.7715792784 -2.3463419547 -1.0816721234 Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF20/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triadimenol_RR CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 1 1 1 1 14.2400000 5.6000000 5.6000000 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 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 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 1070 A 950 A 950 1375 1070 78 78 1713.4481636611 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443723327 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.234953 0.000000 5.911431 3.595384 0.000000 7.152064 2.725076 2.343723 0.000000 7.483414 3.298725 3.505251 1.361145 0.000000 8.216328 4.128818 4.161051 2.190002 2.261979 0.000000 8.416369 2.416153 3.162467 3.860599 4.663848 5.841243 0.000000 8.134998 1.429715 2.377449 2.501604 3.474966 4.336206 1.553300 0.000000 6.799284 2.440845 1.412377 1.465808 2.472613 3.616261 2.601968 1.552245 0.000000 7.470498 3.782912 2.910758 4.458593 5.383018 6.527224 1.539276 2.550966 3.011386 0.000000 9.792021 2.914922 4.379727 4.991077 5.839141 6.717260 1.540361 2.496696 3.910669 2.499370 0.000000 8.717925 2.840430 4.064501 4.297765 4.679215 6.317363 1.540000 2.551038 3.182571 2.509039 2.511827 0.000000 7.629310 3.341167 2.939688 1.345339 2.213822 1.326253 4.734637 3.222111 2.529433 5.309872 5.625414 5.413047 0.000000 4.535718 4.820962 1.379662 3.089927 3.955014 4.725905 4.226748 3.659396 2.418813 3.656091 5.555764 4.881792 3.700649 0.000000 8.089071 4.034540 4.345047 2.091482 1.320609 1.363430 5.731425 4.376301 3.504658 6.489760 6.760344 5.872899 2.101809 4.780268 0.000000 4.033113 5.289597 2.455819 3.218904 3.603280 4.723132 4.943142 4.367884 2.889880 4.541114 6.404724 5.215403 4.003913 1.394514 4.452679 0.000000 4.025515 5.921725 2.341031 4.363178 5.312090 5.807870 5.011015 4.630964 3.646146 4.088672 6.181642 5.834129 4.747551 1.396540 6.038094 2.422803 0.000000 2.732166 6.679346 3.705266 4.551774 4.792715 5.812360 6.184821 5.731778 4.279735 5.584602 7.650944 6.385692 5.223787 2.409620 5.523441 1.395918 2.788586 0.000000 2.735105 7.187710 3.629920 5.419817 6.179694 6.720396 6.238349 5.932733 4.821876 5.223966 7.463383 6.900313 5.810292 2.414232 6.863694 2.801168 1.389225 2.423699 0.000000 1.768646 7.496694 4.143269 5.480736 5.947777 6.708488 6.729525 6.379772 5.058927 5.862014 8.101593 7.125144 5.996530 2.767072 6.628840 2.406236 2.397937 1.387955 1.392901 0.000000 8.307522 2.074352 2.411018 2.887803 4.079855 4.399609 2.170719 1.095690 2.138773 2.828539 2.646749 3.485697 3.178447 3.787363 4.763041 4.745379 4.525998 6.071995 5.899338 6.542316 0.000000 6.565112 2.886028 2.083539 2.054032 2.503941 4.214187 2.732903 2.195134 1.089258 3.075913 4.211179 2.788157 3.338644 2.606770 3.756311 2.653835 3.905407 3.969214 4.895833 4.904398 3.038872 0.000000 7.417393 4.110376 2.751392 4.597024 5.710654 6.500091 2.191066 2.766117 3.241996 1.093018 2.789781 3.476401 5.206217 3.557783 6.683730 4.696880 3.719154 5.709475 4.936484 5.796777 2.607620 3.608105 0.000000 8.038258 4.568116 3.977839 5.503544 6.351270 7.589808 2.158825 3.488927 4.054659 1.093753 2.674530 2.761149 6.387022 4.594275 7.499040 5.413319 4.883906 6.339371 5.894903 6.538543 3.772584 3.982335 1.770496 0.000000 6.498302 4.137759 2.550610 4.208950 5.021798 6.347161 2.198820 2.885345 2.759223 1.092104 3.471921 2.738451 5.184196 2.934376 6.191181 3.652332 3.433388 4.603797 4.434320 4.921843 3.317981 2.569183 1.769307 1.764425 0.000000 9.834147 3.332924 4.339736 5.172070 6.198520 6.745830 2.184637 2.740078 4.145788 2.743975 1.094619 3.475428 5.582992 5.564475 7.002664 6.592372 6.015660 7.822806 7.340982 8.134875 2.428481 4.668675 2.585242 3.007473 3.780248 0.000000 10.188413 3.894603 5.140111 5.930356 6.719079 7.748823 2.172171 3.460352 4.746363 2.726360 1.093721 2.740853 6.650599 6.189129 7.717590 7.013175 6.714520 8.175533 7.919645 8.565492 3.668525 4.882260 3.135444 2.440103 3.713677 1.770500 0.000000 10.553220 2.591984 4.964514 5.088133 5.795696 6.613537 2.191237 2.747761 4.248978 3.468785 1.092010 2.772898 5.662581 6.208716 6.619796 6.953971 6.972696 8.263387 8.276763 8.836306 2.973635 4.555733 3.796698 3.691203 4.342382 1.772313 1.768719 0.000000 9.550049 2.519989 4.695786 4.410947 4.610787 6.217109 2.191837 2.811247 3.587989 3.476028 2.762377 1.091754 5.466191 5.611465 5.705982 5.861346 6.670511 7.089528 7.771145 7.939038 3.769358 3.261076 4.341818 3.749663 3.769093 3.779844 3.086323 2.574977 0.000000 9.142074 3.842333 4.861092 5.354555 5.736800 7.402182 2.164187 3.495073 4.158037 2.717855 2.739911 1.093711 6.467317 5.576172 6.951651 5.931900 6.378166 6.989322 7.372475 7.630212 4.307726 3.715169 3.743969 2.516323 3.019180 3.741404 2.513591 3.109756 1.767488 0.000000 7.918933 3.221181 3.794146 3.963655 4.170824 6.048125 2.197917 2.836947 2.892241 2.780940 3.483329 1.093628 5.217419 4.360236 5.451359 4.446596 5.406738 5.545036 6.341975 6.385903 3.857145 2.162506 3.777508 3.158098 2.561118 4.343101 3.751907 3.789013 1.771087 1.763140 0.000000 9.481545 0.964437 3.800099 2.605599 3.224757 3.522036 3.228653 1.966758 2.759755 4.482598 3.586891 3.798136 2.835490 5.048957 3.653539 5.540954 6.128501 6.933251 7.407894 7.739088 2.205321 3.411083 4.628857 5.337266 4.826497 3.776305 4.631206 3.204219 3.460466 4.799737 4.119049 0.000000 7.735847 3.627488 2.856211 2.133889 3.240571 2.153297 4.770163 3.283835 2.850903 5.205605 5.494057 5.718658 1.078154 3.727760 3.159027 4.356499 4.520457 5.538024 5.664167 6.085518 2.878677 3.840561 4.885644 6.281283 5.202648 5.244215 6.531931 5.616421 5.860701 6.716217 5.655208 3.072563 0.000000 8.647164 4.861986 5.370205 3.132020 2.099341 2.154338 6.642120 5.347556 4.492585 7.449187 7.664083 6.619144 3.142923 5.699476 1.078707 5.191929 6.964052 6.128604 7.685720 7.307395 5.793305 4.598735 7.706393 8.427943 7.112392 7.969585 8.597782 7.447352 6.357060 7.680555 6.144429 4.487915 4.171429 0.000000 4.869199 4.824904 2.756060 2.705270 2.740612 4.211550 4.828469 4.157069 2.634054 4.743032 6.317257 4.876032 3.671656 2.168700 3.677721 1.080840 3.412674 2.137080 3.881742 3.377611 4.713796 2.197142 5.062084 5.629203 3.910121 6.633233 6.967623 6.719635 5.364453 5.681332 4.034188 5.079725 4.270971 4.330843 0.000000 4.887895 5.943923 2.526667 4.736807 5.855690 6.145259 4.900425 4.586309 3.924518 3.892971 5.856202 5.949524 4.975916 2.145055 6.542397 3.397180 1.083035 3.871499 2.152968 3.386943 4.261077 4.371326 3.259707 4.642958 3.495075 5.520190 6.372063 6.702276 6.796845 6.440331 5.713437 6.119658 4.532219 7.534319 4.302298 0.000000 2.873152 7.247699 4.596462 5.056247 5.012837 6.163218 6.897185 6.441199 4.946427 6.404791 8.405258 6.900633 5.772105 3.390663 5.690907 2.149400 3.871052 1.082471 3.404770 2.151566 6.887098 4.489578 6.640290 7.124050 5.390793 8.667224 8.917015 8.952113 7.531689 7.500290 5.963062 7.506926 6.231060 6.123746 2.452556 4.953963 0.000000 2.876834 8.064668 4.489276 6.398574 7.221141 7.630592 6.980540 6.756238 5.763993 5.837525 8.099148 7.727214 6.696156 3.396943 7.866138 3.883629 2.148782 3.404288 1.082464 2.156476 6.616294 5.892259 5.429185 6.407880 5.129519 7.883323 8.495188 8.972970 8.640679 8.121735 7.233594 8.273332 6.432656 8.700675 4.964172 2.486222 4.298842 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4465427 0.1826269 0.1439127 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= 950 RedAO= T EigKep= 1.01D-06 NBF= 950 NBsUse= 948 1.00D-06 EigRej= 5.59D-07 NBFU= 948 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= 1054 1054 1054 1054 1054 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53666397365 -1319.59345811815 -0.056794144502 -1319.59345704532 0.000001072833 -1319.59375973776 -0.000302692447 -1319.59379266894 -0.000032931182 -1319.59379609466 -0.000003425716 -1319.59379644479 -0.000000350125 -1319.59379647466 -0.000000029871 -1319.59379647905 -0.000000004397 -1319.59379647922 -0.000000000164 -1319.59379647927 -0.000000000056 -1319.59379647923 0.000000000039 -1319.59379648 12 1.314505524940e+03 -6.521050898375e+03 2.173539458549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772556815 LenY= 3771410845 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. PT30218S Wed Sep 1 05:28:45 2021 GINC-BELVIS23 PAULAPLA 01-Sep-2021 0 Single Point triadimenol_RR CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5937965 RMSD=4.857e-09 Dipole=0.748991,-1.356954,-0.5310899 Quadrupole=-7.7333574,1.3521848,6.3811726,-3.9352357,-2.6196437,6.4500445 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.4000535529 -0.8544837657 0.7618586489 0 3.6773524415 0.5931034132 -0.1267089814 0 0.3084011406 -0.5061269688 -0.7338726299 0 1.1872981345 1.6491193871 -0.4591202742 0 1.1858208049 2.6831645371 0.426015191 0 1.1491044269 3.4527621095 -1.7007011364 0 2.9784850968 -1.6208162237 0.5425744099 0 2.6474771712 -0.3778905237 -0.3282350524 0 1.2627222159 0.2524524419 -0.0206854547 0 1.8437919833 -2.6591917626 0.4824340679 0 4.2581664711 -2.2616284474 -0.027064186 0 3.2202288352 -1.2215489999 2.010138857 0 1.1707288885 2.1267820891 -1.7166978316 0 -1.0091554502 -0.5200287517 -0.3248279089 0 1.162139212 3.7384468486 -0.367600795 0 -1.5538703706 0.3506409596 0.6185113161 0 -1.8067844467 -1.4882180159 -0.9386037987 0 -2.9048558484 0.2420238442 0.9526168502 0 -3.1524164018 -1.5941100266 -0.6099583961 0 -3.6879718417 -0.7248213431 0.3375075824 0 2.6243756765 -0.6798026514 -1.3812556635 0 1.0631141484 0.2613478118 1.0500902663 0 1.5999034796 -2.9284792776 -0.5484349915 0 2.1632726684 -3.5657337505 1.0043621859 0 0.9314539707 -2.3030698734 0.9656606549 0 4.1083829477 -2.5758851326 -1.0648495155 0 4.5252969677 -3.1457544632 0.5587579787 0 5.1015856978 -1.5686410715 0.0029058838 0 4.0491032508 -0.5173086782 2.1046881288 0 3.4679499963 -2.1137301164 2.5922484016 0 2.333360554 -0.7702725883 2.4638313922 0 3.7122733518 1.1757216492 -0.8944819088 0 1.1672825649 1.4904108665 -2.5870054221 0 1.1492453679 4.7433795528 0.02425701 0 -0.9602453228 1.116456256 1.0974178226 0 -1.3627578423 -2.155589755 -1.6669029972 0 -3.33310055 0.9153356437 1.6840539234 0 -3.7715792784 -2.3463419547 -1.0816721234