Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization triadimefon CONF31 water EM64L-G16RevC.01 14-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 77 77 544 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H16ClN3O2)] C1[X(C14H16ClN3O2)] 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:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2612069/Gau-17534.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2612069/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF31/opt-b3l #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 triadimefon CONF31 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 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 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 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 -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 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7325 1.3975 1.3616 1.2047 1.3383 1.4327 1.3404 1.3043 1.3053 1.3501 1.5192 1.5394 1.5292 1.5279 1.5466 1.0939 1.0905 1.0902 1.0913 1.0906 1.0909 1.0904 1.0902 1.0887 1.0916 1.3886 1.3918 1.0791 1.3889 1.0813 1.3822 1.0822 1.078 1.3822 1.0811 1.3879 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 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 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 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 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 119.4891 121.7586 109.8911 128.3459 102.1346 102.3305 105.2707 114.1621 109.1276 108.8649 109.8652 109.4387 122.792 117.8597 119.3124 106.7857 111.2091 112.2711 108.3494 106.774 111.1751 108.9939 111.9977 112.363 107.912 106.9121 108.4443 108.4581 112.645 113.3491 106.9155 106.4649 108.6306 109.4755 112.4052 111.3361 107.6665 107.54 108.2335 124.5265 115.5889 119.8731 110.1297 123.755 126.1089 119.854 122.5872 117.5551 120.2403 119.9012 119.8585 115.5139 121.5263 122.9598 119.8846 119.2392 120.8761 119.6039 119.6491 120.7468 119.7908 119.6654 120.5438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 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 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 36 2 2 2 2 2 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 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 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 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 170.3629 -71.6179 53.6657 -10.1319 171.1036 -179.2056 0.0931 -102.3568 137.7646 17.9328 78.4841 -41.3945 -161.2263 -0.0037 179.1208 179.2359 -1.6395 -0.1567 179.8639 -0.0845 -179.1835 0.1561 -179.8648 84.2229 -93.5477 -156.4471 25.7823 -33.6503 148.579 -176.0267 -56.6955 65.6603 61.1755 -179.4933 -57.1374 -58.6525 60.6787 -176.9654 -176.1343 65.7268 -58.1299 -58.8538 -176.9927 59.1507 61.2384 -56.9005 179.2429 178.9337 59.3317 -62.2949 63.9906 -55.6114 -177.2379 -55.4873 -175.0893 63.2841 -12.3983 104.6717 -138.292 165.482 -77.448 39.5883 -178.8061 0.4776 -0.0912 179.1926 178.7932 -1.1885 -0.033 179.9854 0.0974 -179.999 -179.2219 0.6817 0.1499 179.9883 -179.8684 -0.03 -179.9791 0.0203 0.1189 -179.8816 179.8554 -0.1441 0.0188 -179.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 564 A 544 A 865 564 1689.2033378210 36 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= 544 RedAO= T EigKep= 1.19D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.81D-07 NBFU= 543 Berny optimization. local minimum Step number 18 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00189 0.00308 0.00402 0.00433 0.00790 0.01443 0.01772 0.02186 0.02227 0.02240 0.02257 0.02271 0.02275 0.02286 0.02291 0.02304 0.02622 0.02639 0.02766 0.03431 0.03957 0.04824 0.05093 0.05392 0.05431 0.05504 0.05670 0.05745 0.05748 0.05813 0.06205 0.07131 0.07916 0.08476 0.14244 0.14805 0.15134 0.15841 0.15971 0.15988 0.15999 0.16001 0.16003 0.16008 0.16022 0.16034 0.16082 0.16103 0.16163 0.16394 0.16644 0.18096 0.19340 0.21321 0.22056 0.23095 0.23423 0.23931 0.24982 0.25112 0.25504 0.26393 0.26835 0.28021 0.29374 0.29572 0.30019 0.30633 0.34340 0.34584 0.34654 0.34689 0.34749 0.34776 0.34791 0.34807 0.34937 0.35335 0.35685 0.35789 0.35845 0.35873 0.36166 0.36365 0.37909 0.41190 0.43370 0.43769 0.44733 0.47130 0.47486 0.47918 0.48429 0.48908 0.50356 0.53856 0.56710 0.61100 0.65870 0.74327 1.02682 -4.73029890e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.34175 2.67704 2.61218 2.29157 2.57801 2.73107 2.55055 2.48956 2.49677 2.58205 2.88597 2.93072 2.91126 2.90115 2.95381 2.06092 2.06571 2.06453 2.06424 2.06506 2.06459 2.06251 2.06469 2.06244 2.06606 2.63388 2.63997 2.03861 2.63819 2.04090 2.62450 2.04671 2.03830 2.62196 2.04558 2.63241 2.04546 2.10119 2.11781 1.91478 2.25041 1.78682 1.79568 1.85058 1.97087 1.90407 1.90475 1.91397 1.91811 2.15037 2.05566 2.07609 1.84960 1.95050 1.95280 1.91056 1.86550 1.93078 1.89038 1.94223 1.94953 1.89421 1.88573 1.90015 1.89071 1.94720 1.96306 1.88653 1.87574 1.89776 1.90545 1.94634 1.93635 1.89103 1.89130 1.89203 2.17929 2.00277 2.10106 1.92084 2.14871 2.21363 2.08595 2.13007 2.06716 2.09691 2.08232 2.10395 2.00665 2.12504 2.15149 2.08771 2.08918 2.10630 2.07917 2.09811 2.10590 2.08517 2.08246 2.11556 2.90780 -1.29540 0.88074 -0.11820 3.03583 3.12604 0.00347 -1.71923 2.45788 0.36609 1.39934 -0.70675 -2.79854 -0.00285 3.13886 -3.12355 0.01816 -0.00307 3.13794 0.00090 -3.14082 0.00146 -3.13954 1.68442 -1.40641 -2.51382 0.67853 -0.37559 2.81676 -3.07004 -0.98927 1.13845 1.08537 -3.11705 -0.98933 -1.01661 1.06415 -3.09131 -3.13484 1.07384 -1.06413 -1.08145 3.12723 0.98926 1.01798 -1.05652 3.08869 3.12122 1.03221 -1.07879 1.10148 -0.98753 -3.09853 -0.99236 -3.08138 1.09081 -0.24096 1.80258 -2.42932 2.85264 -1.38701 0.66427 -3.12916 0.01372 -0.00065 -3.14096 3.12887 -0.01376 -0.00089 3.13965 0.00106 -3.13904 3.14142 0.00131 0.00200 3.14129 -3.13853 0.00076 -3.13929 0.00007 0.00080 3.14016 3.13776 -0.00160 -0.00152 -3.14088 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 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 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 -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 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 -0.00000 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0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00004 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00007 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00000 -0.00000 0.00005 -0.00002 0.00003 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00046 0.00044 0.00040 -0.00048 -0.00045 -0.00008 -0.00024 0.00023 0.00024 0.00030 0.00042 0.00043 0.00049 0.00033 0.00007 0.00016 -0.00011 0.00007 0.00012 -0.00027 0.00001 0.00012 0.00007 0.00005 0.00011 0.00003 0.00009 0.00009 0.00015 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00005 0.00006 0.00005 0.00001 0.00000 0.00001 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00015 -0.00016 -0.00017 -0.00020 -0.00022 -0.00022 0.00003 0.00005 -0.00000 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 3.34173 2.67704 2.61218 2.29156 2.57805 2.73107 2.55057 2.48956 2.49678 2.58209 2.88594 2.93076 2.91124 2.90113 2.95389 2.06091 2.06571 2.06453 2.06423 2.06507 2.06460 2.06251 2.06469 2.06244 2.06607 2.63388 2.63998 2.03861 2.63820 2.04089 2.62449 2.04671 2.03830 2.62196 2.04558 2.63243 2.04546 2.10122 2.11779 1.91477 2.25044 1.78682 1.79568 1.85052 1.97090 1.90409 1.90476 1.91395 1.91813 2.15041 2.05564 2.07606 1.84960 1.95049 1.95285 1.91054 1.86553 1.93072 1.89036 1.94222 1.94953 1.89423 1.88574 1.90015 1.89071 1.94719 1.96307 1.88654 1.87573 1.89776 1.90546 1.94634 1.93636 1.89102 1.89130 1.89202 2.17929 2.00277 2.10106 1.92085 2.14870 2.21364 2.08596 2.13006 2.06717 2.09691 2.08233 2.10394 2.00665 2.12505 2.15149 2.08771 2.08916 2.10631 2.07918 2.09810 2.10590 2.08518 2.08246 2.11554 2.90826 -1.29497 0.88114 -0.11868 3.03538 3.12596 0.00324 -1.71900 2.45812 0.36639 1.39975 -0.70632 -2.79805 -0.00252 3.13892 -3.12339 0.01805 -0.00300 3.13805 0.00063 -3.14081 0.00158 -3.13946 1.68447 -1.40630 -2.51379 0.67862 -0.37550 2.81690 -3.06997 -0.98920 1.13851 1.08543 -3.11698 -0.98927 -1.01656 1.06421 -3.09126 -3.13483 1.07385 -1.06412 -1.08149 3.12718 0.98921 1.01794 -1.05657 3.08864 3.12116 1.03215 -1.07885 1.10149 -0.98753 -3.09852 -0.99236 -3.08138 1.09082 -0.24110 1.80242 -2.42949 2.85244 -1.38722 0.66405 -3.12913 0.01377 -0.00066 -3.14095 3.12883 -0.01381 -0.00090 3.13964 0.00107 -3.13904 3.14141 0.00130 0.00201 3.14129 -3.13852 0.00076 -3.13929 0.00006 0.00081 3.14015 3.13775 -0.00161 -0.00152 -3.14087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001187 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.293948e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7684 1.4166 1.3823 1.2126 1.3642 1.4452 1.3497 1.3174 1.3212 1.3664 1.5272 1.5509 1.5406 1.5352 1.5631 1.0906 1.0931 1.0925 1.0923 1.0928 1.0925 1.0914 1.0926 1.0914 1.0933 1.3938 1.397 1.0788 1.3961 1.08 1.3888 1.0831 1.0786 1.3875 1.0825 1.393 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 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 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 120.3894 121.3418 109.7086 128.9389 102.3774 102.885 106.0305 112.9226 109.095 109.1343 109.6621 109.8998 123.2074 117.7804 118.9512 105.9742 111.7551 111.8871 109.4671 106.8854 110.6254 108.3106 111.2814 111.7001 108.53 108.0443 108.8705 108.3295 111.5666 112.4753 108.0899 107.4722 108.7338 109.1741 111.5171 110.9448 108.3478 108.3638 108.4055 124.8642 114.75 120.382 110.0563 123.112 126.8318 119.5164 122.044 118.4396 120.1443 119.3083 120.5473 114.9723 121.7561 123.2716 119.617 119.701 120.6819 119.1277 120.213 120.6592 119.4715 119.316 121.2125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 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 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 2 2 2 2 2 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 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 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 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 166.6046 -74.221 50.4628 -6.7724 173.9401 179.1088 0.199 -98.5044 140.8259 20.9751 80.176 -40.4936 -160.3444 -0.1636 179.8433 -178.9665 1.0404 -0.176 179.7904 0.0514 -179.9558 0.0838 -179.8821 96.5104 -80.5815 -144.0314 38.8766 -21.5198 161.3883 -175.9001 -56.6812 65.2283 62.1871 -178.5941 -56.6845 -58.2476 60.9713 -177.1192 -179.6131 61.5268 -60.9703 -61.9625 179.1773 56.6802 58.3262 -60.5339 176.969 178.8329 59.1412 -61.8102 63.1103 -56.5815 -177.5328 -56.8582 -176.55 62.4987 -13.8059 103.2804 -139.1899 163.4441 -79.4696 38.0601 -179.2874 0.7862 -0.0374 -179.9638 179.2711 -0.7887 -0.0513 179.8889 0.0608 -179.854 179.9898 0.075 0.1147 179.9827 -179.8248 0.0433 -179.868 0.0038 0.046 179.9177 179.7802 -0.0917 -0.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0417590569 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.859428 0.000000 6.623466 2.638184 0.000000 8.021846 2.272060 3.205229 0.000000 8.726313 3.192519 4.492934 1.338346 0.000000 10.003231 4.144110 4.688547 2.169039 2.245196 0.000000 7.912745 3.822425 2.396137 3.214965 4.076052 4.654567 0.000000 6.952961 2.430805 1.204653 2.416525 3.578927 4.128962 1.519194 0.000000 6.724865 1.397539 2.363108 1.432710 2.421220 3.562697 2.645810 1.546558 0.000000 7.238190 4.377925 3.093444 4.336269 5.080372 6.050076 1.539393 2.430963 3.385816 0.000000 8.896664 4.351699 3.659049 3.021043 3.402935 4.172442 1.529155 2.558913 2.966456 2.496056 0.000000 8.866894 4.894182 2.795844 4.190846 5.145099 5.113182 1.527948 2.482700 3.864824 2.510556 2.495613 0.000000 4.501295 1.361614 3.028782 3.556669 4.385851 5.502797 4.365252 3.050983 2.383390 4.476518 5.114237 5.467394 0.000000 8.883144 3.074309 3.395126 1.340384 2.192827 1.305315 3.672354 2.917803 2.496423 5.041011 3.561485 4.186464 4.404838 0.000000 3.993255 2.434198 3.385718 4.222953 4.943147 6.339310 4.192663 3.237753 2.845146 3.828797 4.981980 5.407517 1.388559 5.235626 0.000000 3.987884 2.329822 3.901739 4.589093 5.407388 6.289951 5.622606 4.220685 3.619258 5.747497 6.441298 6.574932 1.391786 5.234916 2.406310 0.000000 9.849335 4.115140 5.151075 2.055800 1.304320 1.350070 4.782732 4.355822 3.437658 5.997365 4.018511 5.563356 5.415420 2.068623 6.114719 6.308680 0.000000 2.700315 3.680120 4.446104 5.602336 6.292752 7.701617 5.350568 4.486772 4.230657 4.717819 6.227881 6.471958 2.403546 6.585535 1.388862 2.773148 7.474890 0.000000 2.703312 3.609351 4.849523 5.879102 6.658894 7.656250 6.529508 5.238319 4.782547 6.373168 7.443621 7.472958 2.405274 6.580777 2.779547 1.382227 7.629304 2.405507 0.000000 1.732516 4.127361 5.071837 6.297068 7.031522 8.270946 6.407153 5.340831 5.020583 5.928131 7.345401 7.421180 2.768779 7.156163 2.398432 2.394166 8.133806 1.382220 1.387860 0.000000 6.656617 2.075718 3.173357 2.038129 2.477992 4.167348 2.815018 2.193346 1.093931 3.193094 2.839756 4.259552 2.677690 3.308088 2.697728 4.018735 3.705779 4.042888 5.018588 5.021494 0.000000 8.107353 5.426929 4.050802 5.139268 5.757814 6.679513 2.156797 3.389816 4.346675 1.090540 2.724803 2.722453 5.554499 5.780906 4.841265 6.831173 6.600190 5.640925 7.418141 6.892641 4.071940 0.000000 6.655712 4.499747 2.888644 4.892099 5.799435 6.643279 2.194458 2.656193 3.784966 1.090242 3.464883 2.783904 4.362245 5.514279 3.660391 5.484971 6.718475 4.336901 5.957772 5.456908 3.758335 1.763305 0.000000 6.744259 4.131965 3.538354 4.257243 4.818584 6.165451 2.199807 2.737162 3.195925 1.091343 2.743247 3.478521 4.105433 5.206159 3.272398 5.427805 5.892964 4.142432 5.991475 5.446696 2.684120 1.752925 1.769897 0.000000 9.588306 5.395891 4.493857 4.094393 4.352830 5.062672 2.140941 3.476201 4.019317 2.694537 1.090564 2.718491 6.062722 4.564004 5.770492 7.408888 4.886430 6.924159 8.335736 8.117819 3.782595 2.465377 3.706674 3.030120 0.000000 9.572705 4.515219 3.905507 2.734335 3.046689 3.331113 2.193814 2.897853 3.173713 3.471601 1.090870 2.746888 5.500489 2.934909 5.619303 6.747469 3.323693 6.937390 7.875191 7.950715 3.283680 3.721644 4.343077 3.776277 1.752603 0.000000 8.538557 4.092998 4.049066 2.850776 2.925234 4.265996 2.202064 2.851477 2.727605 2.770497 1.090435 3.473198 4.802097 3.733764 4.595928 6.166047 3.781336 5.841123 7.139069 6.994332 2.238976 3.099277 3.783533 2.568336 1.747134 1.771741 0.000000 9.626088 5.846378 3.849334 4.983738 5.770384 5.793683 2.152640 3.431452 4.716013 2.770796 2.686594 1.090185 6.389557 5.015201 6.184339 7.553512 6.154699 7.201003 8.404135 8.241229 4.937742 2.532773 3.165027 3.758210 2.452353 3.002332 3.706013 0.000000 8.475770 5.075744 2.614906 4.810999 5.901820 5.829257 2.188141 2.748911 4.278756 2.746685 3.463505 1.088694 5.452955 4.778929 5.365130 6.428281 6.368937 6.275593 7.204563 7.130418 4.757447 3.034906 2.574536 3.778808 3.700378 3.782270 4.345182 1.759015 0.000000 9.463000 4.970649 2.993986 3.964103 4.924197 4.444164 2.177133 2.758164 3.981920 3.473390 2.778363 1.091598 5.754346 3.628860 5.938704 6.784339 5.097387 7.091355 7.810689 7.939469 4.550543 3.742052 3.779883 4.339295 3.130174 2.583493 3.791361 1.759938 1.766502 0.000000 8.779744 3.223409 2.900475 2.137357 3.222428 2.127989 3.661408 2.793202 2.838015 5.052886 3.927489 3.864913 4.441742 1.079056 5.322534 5.145493 3.125656 6.604518 6.459107 7.086291 3.822279 5.817232 5.345257 5.390807 4.888519 3.363719 4.309737 4.794281 4.267201 3.213219 0.000000 4.818613 2.750767 3.350106 3.983574 4.608431 6.145592 3.500487 2.884628 2.601657 2.972873 4.168969 4.837318 2.171312 5.088747 1.081295 3.403395 5.827909 2.118390 3.860037 3.361192 2.157948 3.925601 3.007777 2.263031 4.864387 4.929220 3.730093 5.490556 4.926442 5.465067 5.273554 0.000000 4.841261 2.536079 4.197060 4.604249 5.419253 6.001965 6.078089 4.590876 3.923683 6.434592 6.834550 6.922097 2.147047 5.034036 3.386500 1.082170 6.139757 3.855317 2.138000 3.375839 4.499404 7.524750 6.216889 6.199098 7.859221 6.977056 6.611390 7.952705 6.800020 6.966049 4.894046 4.303785 0.000000 10.704088 5.077219 6.219958 3.095303 2.081811 2.137416 5.695894 5.385789 4.424666 6.865960 4.749119 6.470230 6.340717 3.107890 7.005640 7.206527 1.078050 8.344376 8.508364 9.008332 4.546497 7.390147 7.653885 6.703580 5.494539 4.026370 4.428846 6.964363 7.333423 5.988653 4.134597 6.687282 7.014273 0.000000 2.856414 4.563308 5.064179 6.283365 6.905791 8.429422 5.615132 5.012270 4.884658 4.704805 6.463018 6.739353 3.378601 7.324897 2.136497 3.854230 8.134907 1.081120 3.389671 2.147813 4.528425 5.485953 4.302366 4.055587 7.018454 7.291606 6.053131 7.339384 6.534618 7.483036 7.373869 2.417226 4.936396 8.974798 0.000000 2.856818 4.464166 5.687417 6.722290 7.496508 8.359049 7.518251 6.178652 5.723466 7.408100 8.452238 8.386186 3.382667 7.320541 3.860742 2.134988 8.390367 3.388028 1.081213 2.151626 6.024878 8.454955 6.947132 7.061750 9.364783 8.830572 8.167964 9.346835 8.064764 8.668190 7.143457 4.941233 2.455858 9.249185 4.288237 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5761703 0.1686784 0.1442738 0 0 0 0 0 0 0 0 0 0 0 0 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:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.914706 0.000000 6.823614 2.679699 0.000000 8.094849 2.285252 3.238997 0.000000 8.735013 3.187027 4.555577 1.364224 0.000000 10.078158 4.167062 4.759496 2.188709 2.263283 0.000000 8.061785 3.857711 2.414811 3.275286 4.187638 4.782967 0.000000 7.110389 2.468103 1.212644 2.457154 3.653951 4.210321 1.527187 0.000000 6.816116 1.416631 2.383413 1.445219 2.449651 3.597770 2.662067 1.563090 0.000000 7.392483 4.325517 3.233638 4.255599 4.979410 6.055478 1.550871 2.458780 3.283404 0.000000 9.166408 4.427774 3.628322 3.042145 3.537085 4.150442 1.540571 2.557026 3.029684 2.518900 0.000000 8.881194 4.958776 2.765974 4.405057 5.432092 5.504786 1.535223 2.494634 3.936814 2.522766 2.518001 0.000000 4.536827 1.382306 3.142917 3.590808 4.378288 5.547017 4.436047 3.138840 2.428751 4.475756 5.261068 5.504592 0.000000 8.996082 3.109572 3.444658 1.349693 2.219160 1.321235 3.755986 2.973512 2.522340 5.041093 3.491346 4.486010 4.472626 0.000000 4.033315 2.460913 3.496901 4.274464 4.967183 6.406981 4.262858 3.328157 2.900104 3.821590 5.191376 5.380676 1.393792 5.315639 0.000000 4.025423 2.340805 4.043668 4.605429 5.360093 6.303938 5.713344 4.321765 3.659105 5.800307 6.575280 6.641388 1.397014 5.290093 2.421548 0.000000 9.871596 4.124206 5.232657 2.089779 1.317417 1.366364 4.928973 4.451443 3.479611 5.954435 4.108332 5.946481 5.427050 2.101845 6.158670 6.274127 0.000000 2.732497 3.710120 4.588948 5.657158 6.307880 7.769564 5.447159 4.598692 4.293208 4.776858 6.468813 6.438776 2.410182 6.673574 1.396070 2.788171 7.509009 0.000000 2.734939 3.630317 5.017737 5.907843 6.617849 7.680224 6.642776 5.360699 4.836514 6.469909 7.621939 7.523257 2.414366 6.649364 2.799385 1.388827 7.599430 2.422554 0.000000 1.768376 4.146895 5.232655 6.333596 7.009159 8.311182 6.514966 5.459360 5.074925 6.022399 7.561181 7.420567 2.768454 7.231104 2.405965 2.398486 8.126605 1.387481 1.393012 0.000000 6.725614 2.085207 3.187939 2.047841 2.506917 4.197288 2.810170 2.198549 1.090591 2.990619 2.981169 4.285575 2.696733 3.326868 2.734806 4.033527 3.745657 4.087158 5.047769 5.053600 0.000000 8.260812 5.387522 4.165683 5.077620 5.683994 6.703783 2.159939 3.410881 4.265994 1.093124 2.746331 2.720330 5.559546 5.791520 4.839014 6.885773 6.582944 5.698512 7.514774 6.986014 3.906394 0.000000 6.692985 4.398314 3.067982 4.819226 5.688665 6.699828 2.197424 2.676187 3.647663 1.092502 3.482991 2.787322 4.273402 5.564821 3.494034 5.479928 6.693746 4.234869 5.980999 5.437823 3.487294 1.774132 0.000000 7.023501 4.039438 3.684322 4.041482 4.541612 5.989591 2.202542 2.753881 3.025892 1.092346 2.752465 3.486904 4.121518 5.060879 3.361393 5.491793 5.655921 4.337209 6.137927 5.641865 2.397920 1.768579 1.777284 0.000000 9.876638 5.468198 4.478417 4.113557 4.473824 5.050894 2.150908 3.481152 4.072059 2.741979 1.092785 2.716608 6.206796 4.508512 5.976795 7.547971 4.976018 7.172806 8.524208 8.345869 3.896104 2.515323 3.749762 3.079200 0.000000 9.780904 4.584353 3.765472 2.833989 3.353194 3.380470 2.191887 2.843317 3.260459 3.487302 1.092536 2.783535 5.620823 2.871104 5.798738 6.837687 3.582078 7.134032 7.998410 8.111909 3.483866 3.753699 4.348210 3.767979 1.768969 0.000000 8.893408 4.159626 4.046408 2.730408 2.877865 4.038709 2.202306 2.852150 2.756957 2.760875 1.091433 3.487241 4.979259 3.511292 4.882191 6.320520 3.646049 6.172527 7.360501 7.282331 2.397015 3.089312 3.772535 2.543591 1.761137 1.775052 0.000000 9.640467 5.903083 3.836021 5.177485 6.048058 6.174266 2.156960 3.443154 4.775576 2.769684 2.716187 1.092585 6.422092 5.288946 6.156291 7.615655 6.534129 7.167533 8.453095 8.240926 4.952893 2.514557 3.157952 3.757306 2.456452 3.075216 3.719103 0.000000 8.364630 5.082642 2.608338 4.995642 6.132355 6.239172 2.185669 2.745952 4.295611 2.751185 3.480896 1.091394 5.404256 5.103187 5.210528 6.429133 6.724572 6.103341 7.171791 7.014653 4.693823 3.035480 2.568274 3.778718 3.709825 3.804724 4.347745 1.770764 0.000000 9.476581 5.087100 2.878100 4.285667 5.355481 4.982376 2.179963 2.759860 4.120274 3.485288 2.789179 1.093311 5.827635 4.036853 5.949133 6.871246 5.641373 7.080313 7.869299 7.947495 4.666540 3.739481 3.783574 4.344922 3.103199 2.609189 3.808038 1.772497 1.771997 0.000000 8.948118 3.281979 2.936575 2.139213 3.246915 2.149026 3.701296 2.820977 2.855900 5.085825 3.767760 4.108374 4.548096 1.078784 5.423793 5.264725 3.159852 6.724817 6.593710 7.213488 3.828439 5.848224 5.457115 5.304238 4.748211 3.121510 4.052692 5.005313 4.590874 3.514522 0.000000 4.865894 2.765677 3.400756 4.036099 4.663786 6.220873 3.532538 2.932323 2.642328 2.884077 4.394301 4.756053 2.169418 5.157892 1.079996 3.412313 5.900699 2.133420 3.879064 3.374530 2.201518 3.857063 2.702777 2.310779 5.082364 5.133878 4.061286 5.410843 4.698374 5.436366 5.338279 0.000000 4.886746 2.525160 4.312800 4.589166 5.335301 5.977288 6.149288 4.666340 3.937350 6.471893 6.910436 7.009706 2.146163 5.057735 3.396598 1.083072 6.062862 3.871151 2.151953 3.386934 4.491177 7.564906 6.228318 6.214275 7.941726 7.007974 6.682748 8.033829 6.851522 7.075798 4.994753 4.303571 0.000000 10.687686 5.077193 6.304126 3.130903 2.096367 2.155791 5.856793 5.486197 4.467257 6.816190 4.875661 6.883212 6.332587 3.141644 7.034663 7.139805 1.078620 8.356286 8.440119 8.968071 4.591127 7.370597 7.615615 6.445685 5.624989 4.350030 4.324054 7.385881 7.712469 6.575433 4.170540 6.757839 6.902442 0.000000 2.875016 4.601127 5.202284 6.354699 6.948096 8.518311 5.718173 5.127190 4.957488 4.774588 6.744526 6.678459 3.390533 7.426137 2.149019 3.870643 8.196693 1.082473 3.404253 2.151654 4.589566 5.554463 4.173408 4.311745 7.313401 7.528816 6.447412 7.278270 6.311600 7.445453 7.496698 2.446753 4.953612 9.018969 0.000000 2.876407 4.488220 5.864422 6.749069 7.443755 8.375300 7.639946 6.306644 5.778890 7.523293 8.622473 8.455484 3.396764 7.389453 3.881793 2.147883 8.345053 3.403180 1.082410 2.156351 6.053911 8.570510 7.005868 7.216291 9.547523 8.940029 8.373807 9.414545 8.063926 8.740386 7.289135 4.961434 2.483985 9.158197 4.298610 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496725 0.1659071 0.1407376 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= 559 559 559 559 559 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 544 A 544 865 564 77 77 1670.4722453576 36 36 36 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 -0.0413042625 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 564 A 544 A 544 865 564 77 77 1667.9926487723 36 36 36 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 -0.0412259179 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 564 A 544 A 544 865 564 77 77 1670.9558486829 36 36 36 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 -0.0413122720 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 564 A 544 A 544 865 564 77 77 1673.7890418225 36 36 36 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 -0.0418599206 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 564 A 544 A 544 865 564 77 77 1671.1493380352 36 36 36 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 -0.0414547863 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 564 A 544 A 544 865 564 77 77 1670.2507145801 36 36 36 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 -0.0413209678 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 564 A 544 A 544 865 564 77 77 1670.7120104858 36 36 36 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 -0.0413661539 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 564 A 544 A 544 865 564 77 77 1670.9443783488 36 36 36 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 -0.0413801584 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 564 A 544 A 544 865 564 77 77 1670.9876117664 36 36 36 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 -0.0413746510 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 564 A 544 A 544 865 564 77 77 1670.8681719554 36 36 36 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 -0.0413717077 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 564 A 544 A 544 865 564 77 77 1670.8859036477 36 36 36 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 -0.0413742876 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 564 A 544 A 544 865 564 77 77 1670.9176923903 36 36 36 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 -0.0413773838 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 564 A 544 A 544 865 564 77 77 1670.9523693709 36 36 36 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 -0.0413800741 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 564 A 544 A 544 865 564 77 77 1670.9986917802 36 36 36 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 -0.0413821907 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 564 A 544 A 544 865 564 77 77 1671.1249329739 36 36 36 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 -0.0413910020 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 564 A 544 A 544 865 564 77 77 1671.1918800944 36 36 36 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 -0.0413966603 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 564 A 544 A 544 865 564 77 77 1671.2420831327 36 36 36 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 -0.0414011995 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= 544 RedAO= T EigKep= 1.26D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.90D-07 NBFU= 543 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= 559 559 559 559 559 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1317.79419396418 -1317.98572839227 -0.191534428083 -1318.26330518648 -0.277576794210 -1318.29759930497 -0.034294118493 -1318.30995286701 -0.012353562040 -1318.31029223465 -0.000339367645 -1318.31033000066 -0.000037766012 -1318.31033361260 -0.000003611932 -1318.31033376789 -0.000000155295 -1318.31033379220 -0.000000024311 -1318.31033379323 -0.000000001030 -1318.31033379345 -0.000000000219 -1318.31033379343 0.000000000020 -1318.31033379351 -0.000000000076 -1318.31033379335 0.000000000159 -1318.31033379 15 1.314217062838e+03 -6.469967209341e+03 2.148270526357e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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. -7.52521972e-01 1.49807847e+00 -1.12599477e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 0.013035635 -0.008412524 0.001336193 0.001334743 0.011100527 -0.006857690 0.004130496 -0.005848724 -0.012327035 0.004177948 -0.008091986 -0.004957616 0.005580581 0.003996064 0.016973762 -0.010093492 0.009537393 -0.007419317 -0.001217738 0.000254041 0.000551704 -0.004672050 0.000669634 0.007837315 -0.004306920 -0.004418529 0.008909262 0.002998399 -0.005159304 0.004577855 -0.003623028 0.003448839 0.004341375 -0.004217161 -0.002450499 -0.003404256 0.007516299 -0.004083596 0.001480780 0.001018544 -0.009480860 -0.013144385 -0.003857286 -0.001987218 0.005410607 0.000134643 0.003387723 -0.003670675 -0.007388318 0.014593124 0.006344440 -0.000462033 -0.003138512 0.003463051 0.003734146 0.001444042 -0.003664726 -0.006717474 0.004386771 -0.000899492 0.000055715 -0.000475317 -0.001913056 -0.002486944 -0.000648569 0.000186922 0.000832839 -0.000049134 -0.001866450 0.000961030 0.001986371 -0.000214871 -0.001096706 -0.001694798 0.000521551 0.000726471 0.001076398 -0.001820635 0.001490126 0.000251413 -0.000370042 -0.000932243 -0.000844019 0.001750738 0.002091361 -0.000659036 -0.000801446 0.000380866 0.001902874 -0.000735007 0.000623640 -0.001328593 0.001081390 -0.000159730 0.000593450 -0.001291951 -0.001315932 0.000818600 -0.000133373 -0.000174940 0.000559742 0.000480620 0.000705510 -0.000975746 0.000595802 0.001193003 -0.000260042 -0.000351347 0.016973762 0.004850903 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1318.31421369235 -1318.31422794912 -0.000014256768 -1318.31422797198 -0.000000022859 -1318.31422809034 -0.000000118357 -1318.31422809545 -0.000000005117 -1318.31422809663 -0.000000001177 -1318.31422809670 -0.000000000070 -1318.31422809689 -0.000000000185 -1318.31422809680 0.000000000086 -1318.31422810 9 1.313598819810e+03 -6.433613539798e+03 2.130491480609e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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) PT73687.900S Sat Aug 14 12:13:58 2021 -8.44103649e-01 1.56787888e+00 -1.18148797e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1318.3142281 3.809E-9 1.016E-5 -1.2816638,-2.8875088,4.1691726,11.7949607,-7.1297204,-4.0019099 C01 [X(C14H16Cl1N3O2)] -1.2324285 -0.9872157 1.4398591 -0.000005619 0.000015661 -0.000012246 0.000011263 0.000000970 0.000013648 0.000003910 0.000009374 -0.000004535 0.000020498 -0.000007948 -0.000003738 -0.000001254 -0.000014110 0.000028619 0.000003945 0.000019684 -0.000010891 -0.000007867 0.000002202 0.000000135 -0.000004854 -0.000014827 -0.000005755 0.000009566 0.000019824 0.000001195 0.000013955 -0.000014112 0.000002833 -0.000005489 -0.000006751 0.000003187 -0.000001165 -0.000005824 -0.000008014 -0.000010661 0.000009081 -0.000004440 -0.000041094 -0.000021248 0.000008512 0.000014474 -0.000007819 0.000003157 0.000006007 0.000007852 -0.000003003 -0.000016475 0.000015149 0.000030034 -0.000003020 0.000009299 -0.000010748 -0.000013512 0.000016370 -0.000003461 0.000011064 -0.000001970 -0.000001985 -0.000007786 -0.000008137 -0.000000548 0.000003766 -0.000006589 -0.000010131 0.000003566 -0.000000065 -0.000010137 0.000002272 -0.000005157 -0.000006372 0.000004545 -0.000011219 -0.000002006 0.000000540 -0.000007308 0.000005425 0.000002710 -0.000008844 0.000002931 0.000005141 -0.000003843 -0.000003881 0.000004088 0.000002771 -0.000006300 0.000002484 0.000000319 -0.000000702 -0.000002846 0.000002494 0.000009524 0.000001590 -0.000003384 -0.000005384 -0.000003637 0.000010987 0.000002856 -0.000005395 -0.000006639 0.000014541 0.000005127 0.000000579 -0.000009368 0.000000166 0.000013177 -0.000002952 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization triadimefon CONF31 water EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triadimefon CONF31 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF31/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 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7684 1.4166 1.3823 1.2126 1.3642 1.4452 1.3497 1.3174 1.3212 1.3664 1.5272 1.5509 1.5406 1.5352 1.5631 1.0906 1.0931 1.0925 1.0923 1.0928 1.0925 1.0914 1.0926 1.0914 1.0933 1.3938 1.397 1.0788 1.3961 1.08 1.3888 1.0831 1.0786 1.3875 1.0825 1.393 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 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 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 120.3894 121.3418 109.7086 128.9389 102.3774 102.885 106.0305 112.9226 109.095 109.1343 109.6621 109.8998 123.2074 117.7804 118.9512 105.9742 111.7551 111.8871 109.4671 106.8854 110.6254 108.3106 111.2814 111.7001 108.53 108.0443 108.8705 108.3295 111.5666 112.4753 108.0899 107.4722 108.7338 109.1741 111.5171 110.9448 108.3478 108.3638 108.4055 124.8642 114.75 120.382 110.0563 123.112 126.8318 119.5164 122.044 118.4396 120.1443 119.3083 120.5473 114.9723 121.7561 123.2716 119.617 119.701 120.6819 119.1277 120.213 120.6592 119.4715 119.316 121.2125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 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 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 36 2 2 2 2 2 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 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 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 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 166.6046 -74.221 50.4628 -6.7724 173.9401 179.1088 0.199 -98.5044 140.8259 20.9751 80.176 -40.4936 -160.3444 -0.1636 179.8433 -178.9665 1.0404 -0.176 179.7904 0.0514 -179.9558 0.0838 -179.8821 96.5104 -80.5815 -144.0314 38.8766 -21.5198 161.3883 -175.9001 -56.6812 65.2283 62.1871 -178.5941 -56.6845 -58.2476 60.9713 -177.1192 -179.6131 61.5268 -60.9703 -61.9625 179.1773 56.6802 58.3262 -60.5339 176.969 178.8329 59.1412 -61.8102 63.1103 -56.5815 -177.5328 -56.8582 -176.55 62.4987 -13.8059 103.2804 -139.1899 163.4441 -79.4696 38.0601 -179.2874 0.7862 -0.0374 -179.9638 179.2711 -0.7887 -0.0513 179.8889 0.0608 -179.854 179.9898 0.075 0.1147 179.9827 -179.8248 0.0433 -179.868 0.0038 0.046 179.9177 179.7802 -0.0917 -0.0872 -179.9592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00137 0.00204 0.00273 0.00338 0.00420 0.00530 0.00649 0.01297 0.01484 0.01721 0.01792 0.02041 0.02388 0.02468 0.02644 0.02717 0.02912 0.03002 0.03263 0.03727 0.03971 0.04365 0.04443 0.04456 0.04537 0.04643 0.04679 0.04997 0.05191 0.05618 0.05840 0.06754 0.07177 0.08093 0.08233 0.10971 0.11319 0.11466 0.11775 0.11864 0.11959 0.12106 0.12367 0.12561 0.13208 0.13844 0.14526 0.14630 0.15143 0.15287 0.15556 0.16096 0.17161 0.17399 0.17539 0.18159 0.18522 0.19244 0.20043 0.21259 0.22082 0.22645 0.23661 0.24765 0.24974 0.27230 0.27657 0.28743 0.30390 0.30945 0.32571 0.33314 0.33344 0.33448 0.33500 0.33579 0.33662 0.33752 0.34176 0.34293 0.34402 0.34468 0.35505 0.36056 0.36197 0.36268 0.36378 0.37237 0.37478 0.39513 0.39903 0.40979 0.41879 0.42177 0.44075 0.46556 0.46823 0.49469 0.50839 0.55292 0.80711 0.82736 Angle between quadratic step and forces= 72.68 degrees. 1 2 0.00075885 0.00000045 0.00000021 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.34175 2.67704 2.61218 2.29157 2.57801 2.73107 2.55055 2.48956 2.49677 2.58205 2.88597 2.93072 2.91126 2.90115 2.95381 2.06092 2.06571 2.06453 2.06424 2.06506 2.06459 2.06251 2.06469 2.06244 2.06606 2.63388 2.63997 2.03861 2.63819 2.04090 2.62450 2.04671 2.03830 2.62196 2.04558 2.63241 2.04546 2.10119 2.11781 1.91478 2.25041 1.78682 1.79568 1.85058 1.97087 1.90407 1.90475 1.91397 1.91811 2.15037 2.05566 2.07609 1.84960 1.95050 1.95280 1.91056 1.86550 1.93078 1.89038 1.94223 1.94953 1.89421 1.88573 1.90015 1.89071 1.94720 1.96306 1.88653 1.87574 1.89776 1.90545 1.94634 1.93635 1.89103 1.89130 1.89203 2.17929 2.00277 2.10106 1.92084 2.14871 2.21363 2.08595 2.13007 2.06716 2.09691 2.08232 2.10395 2.00665 2.12504 2.15149 2.08771 2.08918 2.10630 2.07917 2.09811 2.10590 2.08517 2.08246 2.11556 2.90780 -1.29540 0.88074 -0.11820 3.03583 3.12604 0.00347 -1.71923 2.45788 0.36609 1.39934 -0.70675 -2.79854 -0.00285 3.13886 -3.12355 0.01816 -0.00307 3.13794 0.00090 -3.14082 0.00146 -3.13954 1.68442 -1.40641 -2.51382 0.67853 -0.37559 2.81676 -3.07004 -0.98927 1.13845 1.08537 -3.11705 -0.98933 -1.01661 1.06415 -3.09131 -3.13484 1.07384 -1.06413 -1.08145 3.12723 0.98926 1.01798 -1.05652 3.08869 3.12122 1.03221 -1.07879 1.10148 -0.98753 -3.09853 -0.99236 -3.08138 1.09081 -0.24096 1.80258 -2.42932 2.85264 -1.38701 0.66427 -3.12916 0.01372 -0.00065 -3.14096 3.12887 -0.01376 -0.00089 3.13965 0.00106 -3.13904 3.14142 0.00131 0.00200 3.14129 -3.13853 0.00076 -3.13929 0.00007 0.00080 3.14016 3.13776 -0.00160 -0.00152 -3.14088 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 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 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 -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 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 -0.00002 -0.00000 0.00004 -0.00002 0.00004 0.00003 0.00001 0.00005 -0.00000 0.00004 -0.00001 0.00000 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00007 -0.00008 -0.00001 0.00009 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00003 -0.00002 -0.00003 0.00005 -0.00000 0.00000 0.00005 -0.00007 -0.00004 -0.00002 -0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00000 -0.00002 0.00074 0.00076 0.00070 -0.00097 -0.00089 -0.00054 -0.00013 0.00155 0.00151 0.00156 0.00105 0.00100 0.00105 0.00019 -0.00001 0.00064 0.00045 0.00003 0.00006 -0.00015 0.00005 0.00008 0.00005 0.00006 0.00006 0.00005 0.00005 0.00008 0.00008 0.00022 0.00022 0.00022 0.00023 0.00022 0.00023 0.00020 0.00020 0.00021 0.00015 0.00015 0.00015 0.00014 0.00013 0.00013 0.00014 0.00013 0.00014 -0.00004 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00038 -0.00038 -0.00036 -0.00038 -0.00038 -0.00036 0.00005 0.00008 -0.00004 -0.00001 -0.00006 -0.00008 0.00002 0.00000 0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00006 0.00002 -0.00002 -0.00000 0.00004 -0.00002 0.00004 0.00003 0.00001 0.00005 -0.00000 0.00004 -0.00001 0.00000 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00007 -0.00008 -0.00001 0.00009 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00003 -0.00002 -0.00003 0.00005 -0.00000 0.00000 0.00005 -0.00007 -0.00004 -0.00002 -0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00000 -0.00002 0.00074 0.00076 0.00070 -0.00097 -0.00089 -0.00054 -0.00013 0.00155 0.00151 0.00156 0.00105 0.00100 0.00105 0.00019 -0.00001 0.00064 0.00045 0.00003 0.00006 -0.00015 0.00005 0.00008 0.00005 0.00006 0.00006 0.00005 0.00005 0.00008 0.00008 0.00022 0.00022 0.00022 0.00023 0.00022 0.00023 0.00020 0.00020 0.00021 0.00015 0.00015 0.00015 0.00014 0.00013 0.00013 0.00014 0.00013 0.00014 -0.00004 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00038 -0.00038 -0.00036 -0.00038 -0.00038 -0.00036 0.00005 0.00008 -0.00004 -0.00001 -0.00006 -0.00008 0.00002 0.00000 0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00000 3.34169 2.67706 2.61216 2.29156 2.57805 2.73104 2.55059 2.48959 2.49678 2.58211 2.88597 2.93076 2.91125 2.90115 2.95387 2.06091 2.06570 2.06452 2.06423 2.06506 2.06458 2.06252 2.06468 2.06243 2.06605 2.63390 2.63998 2.03861 2.63817 2.04090 2.62448 2.04671 2.03829 2.62196 2.04558 2.63242 2.04546 2.10126 2.11773 1.91476 2.25049 1.78683 1.79569 1.85056 1.97087 1.90406 1.90476 1.91396 1.91814 2.15042 2.05563 2.07607 1.84957 1.95054 1.95279 1.91056 1.86555 1.93071 1.89033 1.94221 1.94951 1.89423 1.88576 1.90018 1.89069 1.94720 1.96305 1.88654 1.87576 1.89777 1.90543 1.94632 1.93634 1.89105 1.89133 1.89204 2.17932 2.00275 2.10105 1.92085 2.14869 2.21365 2.08596 2.13003 2.06719 2.09691 2.08232 2.10395 2.00663 2.12507 2.15149 2.08772 2.08918 2.10628 2.07919 2.09812 2.10587 2.08519 2.08246 2.11554 2.90854 -1.29464 0.88144 -0.11917 3.03494 3.12550 0.00335 -1.71768 2.45938 0.36764 1.40038 -0.70574 -2.79748 -0.00267 3.13885 -3.12291 0.01860 -0.00304 3.13799 0.00074 -3.14077 0.00154 -3.13949 1.68448 -1.40635 -2.51377 0.67858 -0.37551 2.81684 -3.06981 -0.98906 1.13867 1.08560 -3.11683 -0.98910 -1.01641 1.06435 -3.09111 -3.13469 1.07399 -1.06398 -1.08131 3.12736 0.98939 1.01813 -1.05638 3.08883 3.12118 1.03216 -1.07882 1.10147 -0.98755 -3.09854 -0.99239 -3.08141 1.09079 -0.24133 1.80221 -2.42968 2.85226 -1.38738 0.66392 -3.12911 0.01380 -0.00069 -3.14097 3.12881 -0.01384 -0.00088 3.13966 0.00110 -3.13903 3.14142 0.00129 0.00201 3.14128 -3.13851 0.00076 -3.13929 0.00006 0.00082 3.14017 3.13774 -0.00161 -0.00152 -3.14088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.003028 0.000759 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.779750e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 544 A 544 865 564 77 77 1671.2420831327 36 36 36 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 -0.0414011995 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.914706 0.000000 6.823614 2.679699 0.000000 8.094849 2.285252 3.238997 0.000000 8.735013 3.187027 4.555577 1.364224 0.000000 10.078158 4.167062 4.759496 2.188709 2.263283 0.000000 8.061785 3.857711 2.414811 3.275286 4.187638 4.782967 0.000000 7.110389 2.468103 1.212644 2.457154 3.653951 4.210321 1.527187 0.000000 6.816116 1.416631 2.383413 1.445219 2.449651 3.597770 2.662067 1.563090 0.000000 7.392483 4.325517 3.233638 4.255599 4.979410 6.055478 1.550871 2.458780 3.283404 0.000000 9.166408 4.427774 3.628322 3.042145 3.537085 4.150442 1.540571 2.557026 3.029684 2.518900 0.000000 8.881194 4.958776 2.765974 4.405057 5.432092 5.504786 1.535223 2.494634 3.936814 2.522766 2.518001 0.000000 4.536827 1.382306 3.142917 3.590808 4.378288 5.547017 4.436047 3.138840 2.428751 4.475756 5.261068 5.504592 0.000000 8.996082 3.109572 3.444658 1.349693 2.219160 1.321235 3.755986 2.973512 2.522340 5.041093 3.491346 4.486010 4.472626 0.000000 4.033315 2.460913 3.496901 4.274464 4.967183 6.406981 4.262858 3.328157 2.900104 3.821590 5.191376 5.380676 1.393792 5.315639 0.000000 4.025423 2.340805 4.043668 4.605429 5.360093 6.303938 5.713344 4.321765 3.659105 5.800307 6.575280 6.641388 1.397014 5.290093 2.421548 0.000000 9.871596 4.124206 5.232657 2.089779 1.317417 1.366364 4.928973 4.451443 3.479611 5.954435 4.108332 5.946481 5.427050 2.101845 6.158670 6.274127 0.000000 2.732497 3.710120 4.588948 5.657158 6.307880 7.769564 5.447159 4.598692 4.293208 4.776858 6.468813 6.438776 2.410182 6.673574 1.396070 2.788171 7.509009 0.000000 2.734939 3.630317 5.017737 5.907843 6.617849 7.680224 6.642776 5.360699 4.836514 6.469909 7.621939 7.523257 2.414366 6.649364 2.799385 1.388827 7.599430 2.422554 0.000000 1.768376 4.146895 5.232655 6.333596 7.009159 8.311182 6.514966 5.459360 5.074925 6.022399 7.561181 7.420567 2.768454 7.231104 2.405965 2.398486 8.126605 1.387481 1.393012 0.000000 6.725614 2.085207 3.187939 2.047841 2.506917 4.197288 2.810170 2.198549 1.090591 2.990619 2.981169 4.285575 2.696733 3.326868 2.734806 4.033527 3.745657 4.087158 5.047769 5.053600 0.000000 8.260812 5.387522 4.165683 5.077620 5.683994 6.703783 2.159939 3.410881 4.265994 1.093124 2.746331 2.720330 5.559546 5.791520 4.839014 6.885773 6.582944 5.698512 7.514774 6.986014 3.906394 0.000000 6.692985 4.398314 3.067982 4.819226 5.688665 6.699828 2.197424 2.676187 3.647663 1.092502 3.482991 2.787322 4.273402 5.564821 3.494034 5.479928 6.693746 4.234869 5.980999 5.437823 3.487294 1.774132 0.000000 7.023501 4.039438 3.684322 4.041482 4.541612 5.989591 2.202542 2.753881 3.025892 1.092346 2.752465 3.486904 4.121518 5.060879 3.361393 5.491793 5.655921 4.337209 6.137927 5.641865 2.397920 1.768579 1.777284 0.000000 9.876638 5.468198 4.478417 4.113557 4.473824 5.050894 2.150908 3.481152 4.072059 2.741979 1.092785 2.716608 6.206796 4.508512 5.976795 7.547971 4.976018 7.172806 8.524208 8.345869 3.896104 2.515323 3.749762 3.079200 0.000000 9.780904 4.584353 3.765472 2.833989 3.353194 3.380470 2.191887 2.843317 3.260459 3.487302 1.092536 2.783535 5.620823 2.871104 5.798738 6.837687 3.582078 7.134032 7.998410 8.111909 3.483866 3.753699 4.348210 3.767979 1.768969 0.000000 8.893408 4.159626 4.046408 2.730408 2.877865 4.038709 2.202306 2.852150 2.756957 2.760875 1.091433 3.487241 4.979259 3.511292 4.882191 6.320520 3.646049 6.172527 7.360501 7.282331 2.397015 3.089312 3.772535 2.543591 1.761137 1.775052 0.000000 9.640467 5.903083 3.836021 5.177485 6.048058 6.174266 2.156960 3.443154 4.775576 2.769684 2.716187 1.092585 6.422092 5.288946 6.156291 7.615655 6.534129 7.167533 8.453095 8.240926 4.952893 2.514557 3.157952 3.757306 2.456452 3.075216 3.719103 0.000000 8.364630 5.082642 2.608338 4.995642 6.132355 6.239172 2.185669 2.745952 4.295611 2.751185 3.480896 1.091394 5.404256 5.103187 5.210528 6.429133 6.724572 6.103341 7.171791 7.014653 4.693823 3.035480 2.568274 3.778718 3.709825 3.804724 4.347745 1.770764 0.000000 9.476581 5.087100 2.878100 4.285667 5.355481 4.982376 2.179963 2.759860 4.120274 3.485288 2.789179 1.093311 5.827635 4.036853 5.949133 6.871246 5.641373 7.080313 7.869299 7.947495 4.666540 3.739481 3.783574 4.344922 3.103199 2.609189 3.808038 1.772497 1.771997 0.000000 8.948118 3.281979 2.936575 2.139213 3.246915 2.149026 3.701296 2.820977 2.855900 5.085825 3.767760 4.108374 4.548096 1.078784 5.423793 5.264725 3.159852 6.724817 6.593710 7.213488 3.828439 5.848224 5.457115 5.304238 4.748211 3.121510 4.052692 5.005313 4.590874 3.514522 0.000000 4.865894 2.765677 3.400756 4.036099 4.663786 6.220873 3.532538 2.932323 2.642328 2.884077 4.394301 4.756053 2.169418 5.157892 1.079996 3.412313 5.900699 2.133420 3.879064 3.374530 2.201518 3.857063 2.702777 2.310779 5.082364 5.133878 4.061286 5.410843 4.698374 5.436366 5.338279 0.000000 4.886746 2.525160 4.312800 4.589166 5.335301 5.977288 6.149288 4.666340 3.937350 6.471893 6.910436 7.009706 2.146163 5.057735 3.396598 1.083072 6.062862 3.871151 2.151953 3.386934 4.491177 7.564906 6.228318 6.214275 7.941726 7.007974 6.682748 8.033829 6.851522 7.075798 4.994753 4.303571 0.000000 10.687686 5.077193 6.304126 3.130903 2.096367 2.155791 5.856793 5.486197 4.467257 6.816190 4.875661 6.883212 6.332587 3.141644 7.034663 7.139805 1.078620 8.356286 8.440119 8.968071 4.591127 7.370597 7.615615 6.445685 5.624989 4.350030 4.324054 7.385881 7.712469 6.575433 4.170540 6.757839 6.902442 0.000000 2.875016 4.601127 5.202284 6.354699 6.948096 8.518311 5.718173 5.127190 4.957488 4.774588 6.744526 6.678459 3.390533 7.426137 2.149019 3.870643 8.196693 1.082473 3.404253 2.151654 4.589566 5.554463 4.173408 4.311745 7.313401 7.528816 6.447412 7.278270 6.311600 7.445453 7.496698 2.446753 4.953612 9.018969 0.000000 2.876407 4.488220 5.864422 6.749069 7.443755 8.375300 7.639946 6.306644 5.778890 7.523293 8.622473 8.455484 3.396764 7.389453 3.881793 2.147883 8.345053 3.403180 1.082410 2.156351 6.053911 8.570510 7.005868 7.216291 9.547523 8.940029 8.373807 9.414545 8.063926 8.740386 7.289135 4.961434 2.483985 9.158197 4.298610 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496725 0.1659071 0.1407376 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= 544 RedAO= T EigKep= 1.26D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.90D-07 NBFU= 543 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= 559 559 559 559 559 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.31422809686 -1318.31422810 1 1.313598820763e+03 -6.433613541271e+03 2.130491481130e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 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= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.28D+02 7.33D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 3.94D+01 1.48D+00. 108 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 2.72D-01 4.05D-02. 108 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.44D-03 2.56D-03. 108 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 4.70D-06 2.44D-04. 96 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.05D-08 9.38D-06. 46 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.62D-11 3.13D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.86D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 685 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.608 24.689 261.141 5.232 -21.117 254.002 344.833 27.698 271.117 3.873 -27.134 275.302 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43977.800S Sat Aug 14 12:59:53 2021 -8.44104076e-01 1.56787877e+00 -1.18148878e+00 3.37608053e+02 2.46885764e+01 2.61141247e+02 5.23231112e+00 -2.11172362e+01 2.54002451e+02 -12.5142 -0.0011 -0.0009 0.0015 3.5983 9.6380 19.4853 35.4801 50.2081 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0182 35.2911 50.1196 50.3820 66.0574 70.9716 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0.000002929 0.000005142 -0.000003843 -0.000003883 0.000004087 0.000002771 -0.000006300 0.000002483 0.000000318 -0.000000702 -0.000002846 0.000002490 0.000009519 0.000001588 -0.000003385 -0.000005381 -0.000003636 0.000010983 0.000002859 -0.000005393 -0.000006647 0.000014536 0.000005127 0.000000579 -0.000009368 0.000000171 0.000013177 -0.000002955 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF31/opt- #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 triadimefon CONF31 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 544 A 544 865 564 77 77 1671.2420831327 36 36 36 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 -0.0414011995 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.914706 0.000000 6.823614 2.679699 0.000000 8.094849 2.285252 3.238997 0.000000 8.735013 3.187027 4.555577 1.364224 0.000000 10.078158 4.167062 4.759496 2.188709 2.263283 0.000000 8.061785 3.857711 2.414811 3.275286 4.187638 4.782967 0.000000 7.110389 2.468103 1.212644 2.457154 3.653951 4.210321 1.527187 0.000000 6.816116 1.416631 2.383413 1.445219 2.449651 3.597770 2.662067 1.563090 0.000000 7.392483 4.325517 3.233638 4.255599 4.979410 6.055478 1.550871 2.458780 3.283404 0.000000 9.166408 4.427774 3.628322 3.042145 3.537085 4.150442 1.540571 2.557026 3.029684 2.518900 0.000000 8.881194 4.958776 2.765974 4.405057 5.432092 5.504786 1.535223 2.494634 3.936814 2.522766 2.518001 0.000000 4.536827 1.382306 3.142917 3.590808 4.378288 5.547017 4.436047 3.138840 2.428751 4.475756 5.261068 5.504592 0.000000 8.996082 3.109572 3.444658 1.349693 2.219160 1.321235 3.755986 2.973512 2.522340 5.041093 3.491346 4.486010 4.472626 0.000000 4.033315 2.460913 3.496901 4.274464 4.967183 6.406981 4.262858 3.328157 2.900104 3.821590 5.191376 5.380676 1.393792 5.315639 0.000000 4.025423 2.340805 4.043668 4.605429 5.360093 6.303938 5.713344 4.321765 3.659105 5.800307 6.575280 6.641388 1.397014 5.290093 2.421548 0.000000 9.871596 4.124206 5.232657 2.089779 1.317417 1.366364 4.928973 4.451443 3.479611 5.954435 4.108332 5.946481 5.427050 2.101845 6.158670 6.274127 0.000000 2.732497 3.710120 4.588948 5.657158 6.307880 7.769564 5.447159 4.598692 4.293208 4.776858 6.468813 6.438776 2.410182 6.673574 1.396070 2.788171 7.509009 0.000000 2.734939 3.630317 5.017737 5.907843 6.617849 7.680224 6.642776 5.360699 4.836514 6.469909 7.621939 7.523257 2.414366 6.649364 2.799385 1.388827 7.599430 2.422554 0.000000 1.768376 4.146895 5.232655 6.333596 7.009159 8.311182 6.514966 5.459360 5.074925 6.022399 7.561181 7.420567 2.768454 7.231104 2.405965 2.398486 8.126605 1.387481 1.393012 0.000000 6.725614 2.085207 3.187939 2.047841 2.506917 4.197288 2.810170 2.198549 1.090591 2.990619 2.981169 4.285575 2.696733 3.326868 2.734806 4.033527 3.745657 4.087158 5.047769 5.053600 0.000000 8.260812 5.387522 4.165683 5.077620 5.683994 6.703783 2.159939 3.410881 4.265994 1.093124 2.746331 2.720330 5.559546 5.791520 4.839014 6.885773 6.582944 5.698512 7.514774 6.986014 3.906394 0.000000 6.692985 4.398314 3.067982 4.819226 5.688665 6.699828 2.197424 2.676187 3.647663 1.092502 3.482991 2.787322 4.273402 5.564821 3.494034 5.479928 6.693746 4.234869 5.980999 5.437823 3.487294 1.774132 0.000000 7.023501 4.039438 3.684322 4.041482 4.541612 5.989591 2.202542 2.753881 3.025892 1.092346 2.752465 3.486904 4.121518 5.060879 3.361393 5.491793 5.655921 4.337209 6.137927 5.641865 2.397920 1.768579 1.777284 0.000000 9.876638 5.468198 4.478417 4.113557 4.473824 5.050894 2.150908 3.481152 4.072059 2.741979 1.092785 2.716608 6.206796 4.508512 5.976795 7.547971 4.976018 7.172806 8.524208 8.345869 3.896104 2.515323 3.749762 3.079200 0.000000 9.780904 4.584353 3.765472 2.833989 3.353194 3.380470 2.191887 2.843317 3.260459 3.487302 1.092536 2.783535 5.620823 2.871104 5.798738 6.837687 3.582078 7.134032 7.998410 8.111909 3.483866 3.753699 4.348210 3.767979 1.768969 0.000000 8.893408 4.159626 4.046408 2.730408 2.877865 4.038709 2.202306 2.852150 2.756957 2.760875 1.091433 3.487241 4.979259 3.511292 4.882191 6.320520 3.646049 6.172527 7.360501 7.282331 2.397015 3.089312 3.772535 2.543591 1.761137 1.775052 0.000000 9.640467 5.903083 3.836021 5.177485 6.048058 6.174266 2.156960 3.443154 4.775576 2.769684 2.716187 1.092585 6.422092 5.288946 6.156291 7.615655 6.534129 7.167533 8.453095 8.240926 4.952893 2.514557 3.157952 3.757306 2.456452 3.075216 3.719103 0.000000 8.364630 5.082642 2.608338 4.995642 6.132355 6.239172 2.185669 2.745952 4.295611 2.751185 3.480896 1.091394 5.404256 5.103187 5.210528 6.429133 6.724572 6.103341 7.171791 7.014653 4.693823 3.035480 2.568274 3.778718 3.709825 3.804724 4.347745 1.770764 0.000000 9.476581 5.087100 2.878100 4.285667 5.355481 4.982376 2.179963 2.759860 4.120274 3.485288 2.789179 1.093311 5.827635 4.036853 5.949133 6.871246 5.641373 7.080313 7.869299 7.947495 4.666540 3.739481 3.783574 4.344922 3.103199 2.609189 3.808038 1.772497 1.771997 0.000000 8.948118 3.281979 2.936575 2.139213 3.246915 2.149026 3.701296 2.820977 2.855900 5.085825 3.767760 4.108374 4.548096 1.078784 5.423793 5.264725 3.159852 6.724817 6.593710 7.213488 3.828439 5.848224 5.457115 5.304238 4.748211 3.121510 4.052692 5.005313 4.590874 3.514522 0.000000 4.865894 2.765677 3.400756 4.036099 4.663786 6.220873 3.532538 2.932323 2.642328 2.884077 4.394301 4.756053 2.169418 5.157892 1.079996 3.412313 5.900699 2.133420 3.879064 3.374530 2.201518 3.857063 2.702777 2.310779 5.082364 5.133878 4.061286 5.410843 4.698374 5.436366 5.338279 0.000000 4.886746 2.525160 4.312800 4.589166 5.335301 5.977288 6.149288 4.666340 3.937350 6.471893 6.910436 7.009706 2.146163 5.057735 3.396598 1.083072 6.062862 3.871151 2.151953 3.386934 4.491177 7.564906 6.228318 6.214275 7.941726 7.007974 6.682748 8.033829 6.851522 7.075798 4.994753 4.303571 0.000000 10.687686 5.077193 6.304126 3.130903 2.096367 2.155791 5.856793 5.486197 4.467257 6.816190 4.875661 6.883212 6.332587 3.141644 7.034663 7.139805 1.078620 8.356286 8.440119 8.968071 4.591127 7.370597 7.615615 6.445685 5.624989 4.350030 4.324054 7.385881 7.712469 6.575433 4.170540 6.757839 6.902442 0.000000 2.875016 4.601127 5.202284 6.354699 6.948096 8.518311 5.718173 5.127190 4.957488 4.774588 6.744526 6.678459 3.390533 7.426137 2.149019 3.870643 8.196693 1.082473 3.404253 2.151654 4.589566 5.554463 4.173408 4.311745 7.313401 7.528816 6.447412 7.278270 6.311600 7.445453 7.496698 2.446753 4.953612 9.018969 0.000000 2.876407 4.488220 5.864422 6.749069 7.443755 8.375300 7.639946 6.306644 5.778890 7.523293 8.622473 8.455484 3.396764 7.389453 3.881793 2.147883 8.345053 3.403180 1.082410 2.156351 6.053911 8.570510 7.005868 7.216291 9.547523 8.940029 8.373807 9.414545 8.063926 8.740386 7.289135 4.961434 2.483985 9.158197 4.298610 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496725 0.1659071 0.1407376 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= 544 RedAO= T EigKep= 1.26D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.90D-07 NBFU= 543 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= 559 559 559 559 559 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.31422809680 -1318.31422810 1 1.313598818794e+03 -6.433613538937e+03 2.130491480764e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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. PT477.100S Sat Aug 14 13:00:26 2021 GINC-FLEROVIO PAULAPLA 14-Aug-2021 0 Wavefunction triadimefon CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3142281 RMSD=4.134e-09 Dipole=-1.2324285,-0.987216,1.4398582 Quadrupole=-1.2816653,-2.8875093,4.1691746,11.7949619,-7.1297185,-4.0019092 PG=C01 [X(C14H16Cl1N3O2)] 0 5.2599551758 -2.1661627803 0.1102665767 0 0.3113554761 1.0284860715 -0.4276264283 0 -1.257389478 -0.8861831189 -1.4542070852 0 -1.7272785075 1.9209876451 0.0917866644 0 -1.8192787766 2.8585088346 1.078546913 0 -3.0645860427 3.4543620985 -0.7149462662 0 -2.734335626 -1.1767853567 0.4340436482 0 -1.6333064373 -0.4902830463 -0.3714071018 0 -0.9017173085 0.7449499237 0.2468393174 0 -2.0107295363 -2.1036922826 1.4452004104 0 -3.6217834618 -0.1821500793 1.2063752867 0 -3.5980921595 -2.0208168341 -0.5138199686 0 1.4201847099 0.224717612 -0.2399479023 0 -2.4753429862 2.2987980045 -0.9661966683 0 1.5052131042 -0.8114287344 0.6883981708 0 2.5094816991 0.530213702 -1.0595533061 0 -2.6305059779 3.7498107825 0.5464959057 0 2.6884345622 -1.5447852778 0.7941605038 0 3.6876165478 -0.1975618467 -0.9538069228 0 3.7642348433 -1.2324534808 -0.0245006165 0 -0.7484052846 0.6044455292 1.317419738 0 -2.7674343342 -2.6706115047 1.9937628794 0 -1.3508868475 -2.8090126351 0.9346203785 0 -1.4250547187 -1.5325663037 2.1690928141 0 -4.3747301431 -0.7501982788 1.7582545774 0 -4.1406874976 0.501676304 0.5305387839 0 -3.056483915 0.4045408584 1.9326366356 0 -4.3735701266 -2.5290383666 0.0641819372 0 -3.0039930632 -2.7765236658 -1.0306314033 0 -4.0843902612 -1.3915191664 -1.2640383087 0 -2.5558935622 1.7147393661 -1.8696134079 0 0.6797988234 -1.0708501943 1.3347600835 0 2.4237356729 1.3377504608 -1.7761959131 0 -2.9220892502 4.6413617409 1.0789774672 0 2.7569398936 -2.3516699937 1.5124858187 0 4.5321957651 0.0380045925 -1.5884762668 Gaussian 16 14-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF31/opt- #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 triadimefon CONF31 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 544 A 544 865 564 77 77 1671.2420831327 36 36 36 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 -0.0414011995 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.914706 0.000000 6.823614 2.679699 0.000000 8.094849 2.285252 3.238997 0.000000 8.735013 3.187027 4.555577 1.364224 0.000000 10.078158 4.167062 4.759496 2.188709 2.263283 0.000000 8.061785 3.857711 2.414811 3.275286 4.187638 4.782967 0.000000 7.110389 2.468103 1.212644 2.457154 3.653951 4.210321 1.527187 0.000000 6.816116 1.416631 2.383413 1.445219 2.449651 3.597770 2.662067 1.563090 0.000000 7.392483 4.325517 3.233638 4.255599 4.979410 6.055478 1.550871 2.458780 3.283404 0.000000 9.166408 4.427774 3.628322 3.042145 3.537085 4.150442 1.540571 2.557026 3.029684 2.518900 0.000000 8.881194 4.958776 2.765974 4.405057 5.432092 5.504786 1.535223 2.494634 3.936814 2.522766 2.518001 0.000000 4.536827 1.382306 3.142917 3.590808 4.378288 5.547017 4.436047 3.138840 2.428751 4.475756 5.261068 5.504592 0.000000 8.996082 3.109572 3.444658 1.349693 2.219160 1.321235 3.755986 2.973512 2.522340 5.041093 3.491346 4.486010 4.472626 0.000000 4.033315 2.460913 3.496901 4.274464 4.967183 6.406981 4.262858 3.328157 2.900104 3.821590 5.191376 5.380676 1.393792 5.315639 0.000000 4.025423 2.340805 4.043668 4.605429 5.360093 6.303938 5.713344 4.321765 3.659105 5.800307 6.575280 6.641388 1.397014 5.290093 2.421548 0.000000 9.871596 4.124206 5.232657 2.089779 1.317417 1.366364 4.928973 4.451443 3.479611 5.954435 4.108332 5.946481 5.427050 2.101845 6.158670 6.274127 0.000000 2.732497 3.710120 4.588948 5.657158 6.307880 7.769564 5.447159 4.598692 4.293208 4.776858 6.468813 6.438776 2.410182 6.673574 1.396070 2.788171 7.509009 0.000000 2.734939 3.630317 5.017737 5.907843 6.617849 7.680224 6.642776 5.360699 4.836514 6.469909 7.621939 7.523257 2.414366 6.649364 2.799385 1.388827 7.599430 2.422554 0.000000 1.768376 4.146895 5.232655 6.333596 7.009159 8.311182 6.514966 5.459360 5.074925 6.022399 7.561181 7.420567 2.768454 7.231104 2.405965 2.398486 8.126605 1.387481 1.393012 0.000000 6.725614 2.085207 3.187939 2.047841 2.506917 4.197288 2.810170 2.198549 1.090591 2.990619 2.981169 4.285575 2.696733 3.326868 2.734806 4.033527 3.745657 4.087158 5.047769 5.053600 0.000000 8.260812 5.387522 4.165683 5.077620 5.683994 6.703783 2.159939 3.410881 4.265994 1.093124 2.746331 2.720330 5.559546 5.791520 4.839014 6.885773 6.582944 5.698512 7.514774 6.986014 3.906394 0.000000 6.692985 4.398314 3.067982 4.819226 5.688665 6.699828 2.197424 2.676187 3.647663 1.092502 3.482991 2.787322 4.273402 5.564821 3.494034 5.479928 6.693746 4.234869 5.980999 5.437823 3.487294 1.774132 0.000000 7.023501 4.039438 3.684322 4.041482 4.541612 5.989591 2.202542 2.753881 3.025892 1.092346 2.752465 3.486904 4.121518 5.060879 3.361393 5.491793 5.655921 4.337209 6.137927 5.641865 2.397920 1.768579 1.777284 0.000000 9.876638 5.468198 4.478417 4.113557 4.473824 5.050894 2.150908 3.481152 4.072059 2.741979 1.092785 2.716608 6.206796 4.508512 5.976795 7.547971 4.976018 7.172806 8.524208 8.345869 3.896104 2.515323 3.749762 3.079200 0.000000 9.780904 4.584353 3.765472 2.833989 3.353194 3.380470 2.191887 2.843317 3.260459 3.487302 1.092536 2.783535 5.620823 2.871104 5.798738 6.837687 3.582078 7.134032 7.998410 8.111909 3.483866 3.753699 4.348210 3.767979 1.768969 0.000000 8.893408 4.159626 4.046408 2.730408 2.877865 4.038709 2.202306 2.852150 2.756957 2.760875 1.091433 3.487241 4.979259 3.511292 4.882191 6.320520 3.646049 6.172527 7.360501 7.282331 2.397015 3.089312 3.772535 2.543591 1.761137 1.775052 0.000000 9.640467 5.903083 3.836021 5.177485 6.048058 6.174266 2.156960 3.443154 4.775576 2.769684 2.716187 1.092585 6.422092 5.288946 6.156291 7.615655 6.534129 7.167533 8.453095 8.240926 4.952893 2.514557 3.157952 3.757306 2.456452 3.075216 3.719103 0.000000 8.364630 5.082642 2.608338 4.995642 6.132355 6.239172 2.185669 2.745952 4.295611 2.751185 3.480896 1.091394 5.404256 5.103187 5.210528 6.429133 6.724572 6.103341 7.171791 7.014653 4.693823 3.035480 2.568274 3.778718 3.709825 3.804724 4.347745 1.770764 0.000000 9.476581 5.087100 2.878100 4.285667 5.355481 4.982376 2.179963 2.759860 4.120274 3.485288 2.789179 1.093311 5.827635 4.036853 5.949133 6.871246 5.641373 7.080313 7.869299 7.947495 4.666540 3.739481 3.783574 4.344922 3.103199 2.609189 3.808038 1.772497 1.771997 0.000000 8.948118 3.281979 2.936575 2.139213 3.246915 2.149026 3.701296 2.820977 2.855900 5.085825 3.767760 4.108374 4.548096 1.078784 5.423793 5.264725 3.159852 6.724817 6.593710 7.213488 3.828439 5.848224 5.457115 5.304238 4.748211 3.121510 4.052692 5.005313 4.590874 3.514522 0.000000 4.865894 2.765677 3.400756 4.036099 4.663786 6.220873 3.532538 2.932323 2.642328 2.884077 4.394301 4.756053 2.169418 5.157892 1.079996 3.412313 5.900699 2.133420 3.879064 3.374530 2.201518 3.857063 2.702777 2.310779 5.082364 5.133878 4.061286 5.410843 4.698374 5.436366 5.338279 0.000000 4.886746 2.525160 4.312800 4.589166 5.335301 5.977288 6.149288 4.666340 3.937350 6.471893 6.910436 7.009706 2.146163 5.057735 3.396598 1.083072 6.062862 3.871151 2.151953 3.386934 4.491177 7.564906 6.228318 6.214275 7.941726 7.007974 6.682748 8.033829 6.851522 7.075798 4.994753 4.303571 0.000000 10.687686 5.077193 6.304126 3.130903 2.096367 2.155791 5.856793 5.486197 4.467257 6.816190 4.875661 6.883212 6.332587 3.141644 7.034663 7.139805 1.078620 8.356286 8.440119 8.968071 4.591127 7.370597 7.615615 6.445685 5.624989 4.350030 4.324054 7.385881 7.712469 6.575433 4.170540 6.757839 6.902442 0.000000 2.875016 4.601127 5.202284 6.354699 6.948096 8.518311 5.718173 5.127190 4.957488 4.774588 6.744526 6.678459 3.390533 7.426137 2.149019 3.870643 8.196693 1.082473 3.404253 2.151654 4.589566 5.554463 4.173408 4.311745 7.313401 7.528816 6.447412 7.278270 6.311600 7.445453 7.496698 2.446753 4.953612 9.018969 0.000000 2.876407 4.488220 5.864422 6.749069 7.443755 8.375300 7.639946 6.306644 5.778890 7.523293 8.622473 8.455484 3.396764 7.389453 3.881793 2.147883 8.345053 3.403180 1.082410 2.156351 6.053911 8.570510 7.005868 7.216291 9.547523 8.940029 8.373807 9.414545 8.063926 8.740386 7.289135 4.961434 2.483985 9.158197 4.298610 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496725 0.1659071 0.1407376 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= 544 RedAO= T EigKep= 1.26D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.90D-07 NBFU= 543 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= 559 559 559 559 559 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.31422809680 -1318.31422810 1 1.313598818794e+03 -6.433613538937e+03 2.130491480764e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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 4.0354 307.24 0.0023 0.000 75 78 -0.33355 77 78 0.60343 -1318.16593053 2 Singlet-A 4.5057 275.17 0.0029 0.000 74 78 -0.13083 75 78 0.54426 76 78 -0.17762 77 78 0.36164 3 Singlet-A 4.8975 253.16 0.0300 0.000 76 81 0.23132 77 79 0.64874 4 Singlet-A 5.1735 239.65 0.0074 0.000 77 80 0.69822 5 Singlet-A 5.2851 234.59 0.0017 0.000 75 78 0.20721 76 78 0.66086 77 81 -0.12427 6 Singlet-A 5.5034 225.28 0.3127 0.000 76 78 0.10198 76 79 -0.22625 77 79 -0.10115 77 81 0.64289 7 Singlet-A 5.5876 221.89 0.0235 0.000 74 78 0.67792 75 78 0.17154 8 Singlet-A 5.6613 219.00 0.0007 0.000 77 82 0.54979 77 83 -0.38817 77 84 -0.16674 9 Singlet-A 5.9023 210.06 0.0038 0.000 77 82 0.36481 77 83 0.57154 77 84 -0.15995 10 Singlet-A 5.9978 206.72 0.0009 0.000 73 78 0.59325 73 80 0.23197 75 80 -0.24977 76 80 0.10603 PT17563.800S Sat Aug 14 13:18:51 2021 GINC-FLEROVIO PAULAPLA 14-Aug-2021 0 Electronic spectrum triadimefon CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3142281 RMSD=4.202e-09 PG=C01 [X(C14H16Cl1N3O2)] 0 5.2599551758 -2.1661627803 0.1102665767 0 0.3113554761 1.0284860715 -0.4276264283 0 -1.257389478 -0.8861831189 -1.4542070852 0 -1.7272785075 1.9209876451 0.0917866644 0 -1.8192787766 2.8585088346 1.078546913 0 -3.0645860427 3.4543620985 -0.7149462662 0 -2.734335626 -1.1767853567 0.4340436482 0 -1.6333064373 -0.4902830463 -0.3714071018 0 -0.9017173085 0.7449499237 0.2468393174 0 -2.0107295363 -2.1036922826 1.4452004104 0 -3.6217834618 -0.1821500793 1.2063752867 0 -3.5980921595 -2.0208168341 -0.5138199686 0 1.4201847099 0.224717612 -0.2399479023 0 -2.4753429862 2.2987980045 -0.9661966683 0 1.5052131042 -0.8114287344 0.6883981708 0 2.5094816991 0.530213702 -1.0595533061 0 -2.6305059779 3.7498107825 0.5464959057 0 2.6884345622 -1.5447852778 0.7941605038 0 3.6876165478 -0.1975618467 -0.9538069228 0 3.7642348433 -1.2324534808 -0.0245006165 0 -0.7484052846 0.6044455292 1.317419738 0 -2.7674343342 -2.6706115047 1.9937628794 0 -1.3508868475 -2.8090126351 0.9346203785 0 -1.4250547187 -1.5325663037 2.1690928141 0 -4.3747301431 -0.7501982788 1.7582545774 0 -4.1406874976 0.501676304 0.5305387839 0 -3.056483915 0.4045408584 1.9326366356 0 -4.3735701266 -2.5290383666 0.0641819372 0 -3.0039930632 -2.7765236658 -1.0306314033 0 -4.0843902612 -1.3915191664 -1.2640383087 0 -2.5558935622 1.7147393661 -1.8696134079 0 0.6797988234 -1.0708501943 1.3347600835 0 2.4237356729 1.3377504608 -1.7761959131 0 -2.9220892502 4.6413617409 1.0789774672 0 2.7569398936 -2.3516699937 1.5124858187 0 4.5321957651 0.0380045925 -1.5884762668 Gaussian 16 14-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF31/opt- #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 triadimefon CONF31 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1052 A 932 A 932 1353 1052 77 77 1671.2420831327 36 36 36 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 -0.0414011995 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.914706 0.000000 6.823614 2.679699 0.000000 8.094849 2.285252 3.238997 0.000000 8.735013 3.187027 4.555577 1.364224 0.000000 10.078158 4.167062 4.759496 2.188709 2.263283 0.000000 8.061785 3.857711 2.414811 3.275286 4.187638 4.782967 0.000000 7.110389 2.468103 1.212644 2.457154 3.653951 4.210321 1.527187 0.000000 6.816116 1.416631 2.383413 1.445219 2.449651 3.597770 2.662067 1.563090 0.000000 7.392483 4.325517 3.233638 4.255599 4.979410 6.055478 1.550871 2.458780 3.283404 0.000000 9.166408 4.427774 3.628322 3.042145 3.537085 4.150442 1.540571 2.557026 3.029684 2.518900 0.000000 8.881194 4.958776 2.765974 4.405057 5.432092 5.504786 1.535223 2.494634 3.936814 2.522766 2.518001 0.000000 4.536827 1.382306 3.142917 3.590808 4.378288 5.547017 4.436047 3.138840 2.428751 4.475756 5.261068 5.504592 0.000000 8.996082 3.109572 3.444658 1.349693 2.219160 1.321235 3.755986 2.973512 2.522340 5.041093 3.491346 4.486010 4.472626 0.000000 4.033315 2.460913 3.496901 4.274464 4.967183 6.406981 4.262858 3.328157 2.900104 3.821590 5.191376 5.380676 1.393792 5.315639 0.000000 4.025423 2.340805 4.043668 4.605429 5.360093 6.303938 5.713344 4.321765 3.659105 5.800307 6.575280 6.641388 1.397014 5.290093 2.421548 0.000000 9.871596 4.124206 5.232657 2.089779 1.317417 1.366364 4.928973 4.451443 3.479611 5.954435 4.108332 5.946481 5.427050 2.101845 6.158670 6.274127 0.000000 2.732497 3.710120 4.588948 5.657158 6.307880 7.769564 5.447159 4.598692 4.293208 4.776858 6.468813 6.438776 2.410182 6.673574 1.396070 2.788171 7.509009 0.000000 2.734939 3.630317 5.017737 5.907843 6.617849 7.680224 6.642776 5.360699 4.836514 6.469909 7.621939 7.523257 2.414366 6.649364 2.799385 1.388827 7.599430 2.422554 0.000000 1.768376 4.146895 5.232655 6.333596 7.009159 8.311182 6.514966 5.459360 5.074925 6.022399 7.561181 7.420567 2.768454 7.231104 2.405965 2.398486 8.126605 1.387481 1.393012 0.000000 6.725614 2.085207 3.187939 2.047841 2.506917 4.197288 2.810170 2.198549 1.090591 2.990619 2.981169 4.285575 2.696733 3.326868 2.734806 4.033527 3.745657 4.087158 5.047769 5.053600 0.000000 8.260812 5.387522 4.165683 5.077620 5.683994 6.703783 2.159939 3.410881 4.265994 1.093124 2.746331 2.720330 5.559546 5.791520 4.839014 6.885773 6.582944 5.698512 7.514774 6.986014 3.906394 0.000000 6.692985 4.398314 3.067982 4.819226 5.688665 6.699828 2.197424 2.676187 3.647663 1.092502 3.482991 2.787322 4.273402 5.564821 3.494034 5.479928 6.693746 4.234869 5.980999 5.437823 3.487294 1.774132 0.000000 7.023501 4.039438 3.684322 4.041482 4.541612 5.989591 2.202542 2.753881 3.025892 1.092346 2.752465 3.486904 4.121518 5.060879 3.361393 5.491793 5.655921 4.337209 6.137927 5.641865 2.397920 1.768579 1.777284 0.000000 9.876638 5.468198 4.478417 4.113557 4.473824 5.050894 2.150908 3.481152 4.072059 2.741979 1.092785 2.716608 6.206796 4.508512 5.976795 7.547971 4.976018 7.172806 8.524208 8.345869 3.896104 2.515323 3.749762 3.079200 0.000000 9.780904 4.584353 3.765472 2.833989 3.353194 3.380470 2.191887 2.843317 3.260459 3.487302 1.092536 2.783535 5.620823 2.871104 5.798738 6.837687 3.582078 7.134032 7.998410 8.111909 3.483866 3.753699 4.348210 3.767979 1.768969 0.000000 8.893408 4.159626 4.046408 2.730408 2.877865 4.038709 2.202306 2.852150 2.756957 2.760875 1.091433 3.487241 4.979259 3.511292 4.882191 6.320520 3.646049 6.172527 7.360501 7.282331 2.397015 3.089312 3.772535 2.543591 1.761137 1.775052 0.000000 9.640467 5.903083 3.836021 5.177485 6.048058 6.174266 2.156960 3.443154 4.775576 2.769684 2.716187 1.092585 6.422092 5.288946 6.156291 7.615655 6.534129 7.167533 8.453095 8.240926 4.952893 2.514557 3.157952 3.757306 2.456452 3.075216 3.719103 0.000000 8.364630 5.082642 2.608338 4.995642 6.132355 6.239172 2.185669 2.745952 4.295611 2.751185 3.480896 1.091394 5.404256 5.103187 5.210528 6.429133 6.724572 6.103341 7.171791 7.014653 4.693823 3.035480 2.568274 3.778718 3.709825 3.804724 4.347745 1.770764 0.000000 9.476581 5.087100 2.878100 4.285667 5.355481 4.982376 2.179963 2.759860 4.120274 3.485288 2.789179 1.093311 5.827635 4.036853 5.949133 6.871246 5.641373 7.080313 7.869299 7.947495 4.666540 3.739481 3.783574 4.344922 3.103199 2.609189 3.808038 1.772497 1.771997 0.000000 8.948118 3.281979 2.936575 2.139213 3.246915 2.149026 3.701296 2.820977 2.855900 5.085825 3.767760 4.108374 4.548096 1.078784 5.423793 5.264725 3.159852 6.724817 6.593710 7.213488 3.828439 5.848224 5.457115 5.304238 4.748211 3.121510 4.052692 5.005313 4.590874 3.514522 0.000000 4.865894 2.765677 3.400756 4.036099 4.663786 6.220873 3.532538 2.932323 2.642328 2.884077 4.394301 4.756053 2.169418 5.157892 1.079996 3.412313 5.900699 2.133420 3.879064 3.374530 2.201518 3.857063 2.702777 2.310779 5.082364 5.133878 4.061286 5.410843 4.698374 5.436366 5.338279 0.000000 4.886746 2.525160 4.312800 4.589166 5.335301 5.977288 6.149288 4.666340 3.937350 6.471893 6.910436 7.009706 2.146163 5.057735 3.396598 1.083072 6.062862 3.871151 2.151953 3.386934 4.491177 7.564906 6.228318 6.214275 7.941726 7.007974 6.682748 8.033829 6.851522 7.075798 4.994753 4.303571 0.000000 10.687686 5.077193 6.304126 3.130903 2.096367 2.155791 5.856793 5.486197 4.467257 6.816190 4.875661 6.883212 6.332587 3.141644 7.034663 7.139805 1.078620 8.356286 8.440119 8.968071 4.591127 7.370597 7.615615 6.445685 5.624989 4.350030 4.324054 7.385881 7.712469 6.575433 4.170540 6.757839 6.902442 0.000000 2.875016 4.601127 5.202284 6.354699 6.948096 8.518311 5.718173 5.127190 4.957488 4.774588 6.744526 6.678459 3.390533 7.426137 2.149019 3.870643 8.196693 1.082473 3.404253 2.151654 4.589566 5.554463 4.173408 4.311745 7.313401 7.528816 6.447412 7.278270 6.311600 7.445453 7.496698 2.446753 4.953612 9.018969 0.000000 2.876407 4.488220 5.864422 6.749069 7.443755 8.375300 7.639946 6.306644 5.778890 7.523293 8.622473 8.455484 3.396764 7.389453 3.881793 2.147883 8.345053 3.403180 1.082410 2.156351 6.053911 8.570510 7.005868 7.216291 9.547523 8.940029 8.373807 9.414545 8.063926 8.740386 7.289135 4.961434 2.483985 9.158197 4.298610 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496725 0.1659071 0.1407376 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= 932 RedAO= T EigKep= 1.11D-06 NBF= 932 NBsUse= 930 1.00D-06 EigRej= 8.55D-07 NBFU= 930 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= 1036 1036 1036 1036 1036 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.31872429195 -1318.37726227358 -0.058537981624 -1318.37726051867 0.000001754910 -1318.37756556200 -0.000305043332 -1318.37760723678 -0.000041674779 -1318.37761103003 -0.000003793254 -1318.37761147023 -0.000000440201 -1318.37761150063 -0.000000030399 -1318.37761150630 -0.000000005663 -1318.37761150656 -0.000000000266 -1318.37761150660 -0.000000000040 -1318.37761151 11 1.313317588689e+03 -6.433729703321e+03 2.130825491843e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3678261899 LenY= 3677154143 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. PT17743.800S Sat Aug 14 13:37:24 2021 GINC-FLEROVIO PAULAPLA 14-Aug-2021 0 Single Point triadimefon CONF31water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3776115 RMSD=7.136e-09 Dipole=-1.2452637,-0.931646,1.4105022 Quadrupole=-1.5588538,-2.7070076,4.2658614,11.7943675,-6.9891313,-3.9874188 PG=C01 [X(C14H16Cl1N3O2)] 0 5.2599551758 -2.1661627803 0.1102665767 0 0.3113554761 1.0284860715 -0.4276264283 0 -1.257389478 -0.8861831189 -1.4542070852 0 -1.7272785075 1.9209876451 0.0917866644 0 -1.8192787766 2.8585088346 1.078546913 0 -3.0645860427 3.4543620985 -0.7149462662 0 -2.734335626 -1.1767853567 0.4340436482 0 -1.6333064373 -0.4902830463 -0.3714071018 0 -0.9017173085 0.7449499237 0.2468393174 0 -2.0107295363 -2.1036922826 1.4452004104 0 -3.6217834618 -0.1821500793 1.2063752867 0 -3.5980921595 -2.0208168341 -0.5138199686 0 1.4201847099 0.224717612 -0.2399479023 0 -2.4753429862 2.2987980045 -0.9661966683 0 1.5052131042 -0.8114287344 0.6883981708 0 2.5094816991 0.530213702 -1.0595533061 0 -2.6305059779 3.7498107825 0.5464959057 0 2.6884345622 -1.5447852778 0.7941605038 0 3.6876165478 -0.1975618467 -0.9538069228 0 3.7642348433 -1.2324534808 -0.0245006165 0 -0.7484052846 0.6044455292 1.317419738 0 -2.7674343342 -2.6706115047 1.9937628794 0 -1.3508868475 -2.8090126351 0.9346203785 0 -1.4250547187 -1.5325663037 2.1690928141 0 -4.3747301431 -0.7501982788 1.7582545774 0 -4.1406874976 0.501676304 0.5305387839 0 -3.056483915 0.4045408584 1.9326366356 0 -4.3735701266 -2.5290383666 0.0641819372 0 -3.0039930632 -2.7765236658 -1.0306314033 0 -4.0843902612 -1.3915191664 -1.2640383087 0 -2.5558935622 1.7147393661 -1.8696134079 0 0.6797988234 -1.0708501943 1.3347600835 0 2.4237356729 1.3377504608 -1.7761959131 0 -2.9220892502 4.6413617409 1.0789774672 0 2.7569398936 -2.3516699937 1.5124858187 0 4.5321957651 0.0380045925 -1.5884762668