Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RS CONF2 water EM64L-G16RevC.01 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 592 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C17H13ClFN3O)] C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 316.65280319999977 0 1 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2511821/Gau-63427.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2511821/" chk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/water/CONF2/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization epoxiconazole_RS CONF2 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 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7349 1.3418 1.4119 1.4178 1.3358 1.438 1.3343 1.3063 1.3101 1.3482 1.4673 1.5199 1.4945 1.4848 1.0905 1.0884 1.0909 1.3923 1.39 1.3894 1.389 1.3859 1.0826 1.3874 1.0815 1.3832 1.3866 1.0819 1.3814 1.0818 1.38 1.0819 1.0781 1.3869 1.0814 1.3868 1.0815 1.0817 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 122.3819 109.7818 127.8051 102.3326 102.0387 116.6294 115.7175 124.646 118.309 111.9802 118.0267 113.8198 125.1339 115.685 113.8646 115.3433 107.8135 108.4377 109.9337 108.0488 106.9465 119.8766 120.8398 119.2737 120.0187 121.698 118.203 120.7697 120.4459 118.782 120.6634 120.3729 118.9637 118.8747 119.1759 121.9458 120.6639 119.535 119.8003 118.4745 120.9666 120.5585 118.5952 120.8531 120.5516 110.4295 123.1609 126.3866 118.9657 120.4412 120.5923 120.0825 119.7528 120.1644 118.8478 118.9289 122.2232 120.1364 119.4588 120.4048 115.4084 121.5917 122.9919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 177.9677 -0.1451 -105.1697 18.0891 133.547 72.5825 -164.1587 -48.7008 -0.473 -178.8299 -178.4558 3.1873 0.7272 179.722 0.8405 179.1319 -1.0012 -179.9803 1.3705 153.9173 -151.3758 1.171 -35.7286 -157.858 85.7648 33.5018 -88.6276 154.9952 -172.2686 65.602 -50.7752 157.65 -23.5026 90.6414 -90.5112 -65.3885 113.459 154.4166 -28.8995 84.7692 -98.547 -68.2102 108.4737 178.7773 -1.7935 -0.0883 179.3409 -178.8062 1.1456 0.0481 180.0 -3.6579 177.0417 179.5436 0.2431 -177.3339 3.0008 -0.592 179.7428 -0.0114 179.745 -179.4499 0.3065 0.0901 179.986 -179.8624 0.0335 -179.202 0.4789 0.0964 179.7773 0.6045 -179.5916 -179.7312 0.0727 -179.8955 0.1568 0.3471 -179.6006 179.8564 -0.1959 -0.0398 179.9079 -0.0932 179.91 -179.7737 0.2296 -0.2529 179.7438 179.944 -0.0592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 615 A 592 A 949 615 2060.0444600181 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= 592 RedAO= T EigKep= 1.32D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 9.55D-07 NBFU= 589 Berny optimization. local minimum Step number 15 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00182 0.00831 0.01410 0.01598 0.01703 0.01946 0.02191 0.02233 0.02242 0.02246 0.02258 0.02265 0.02271 0.02283 0.02284 0.02298 0.02299 0.02308 0.02323 0.02333 0.02346 0.02459 0.02645 0.02752 0.02973 0.03606 0.04244 0.04852 0.05112 0.05857 0.07171 0.10225 0.13910 0.14497 0.15508 0.15840 0.15972 0.15998 0.16000 0.16000 0.16000 0.16002 0.16021 0.16032 0.16557 0.17580 0.18664 0.21119 0.22001 0.22143 0.22628 0.22959 0.23257 0.23324 0.24274 0.24753 0.24904 0.24965 0.25052 0.25550 0.26788 0.28775 0.30148 0.30323 0.32753 0.34209 0.34706 0.34809 0.35057 0.35226 0.35725 0.35768 0.35776 0.35787 0.35809 0.35815 0.35834 0.36175 0.36215 0.36244 0.37164 0.39866 0.43382 0.43435 0.43617 0.43693 0.46777 0.47533 0.47793 0.47852 0.47943 0.48294 0.48657 0.48942 0.50810 0.54280 0.54672 0.56949 0.61183 0.62756 0.96220 -9.55320629e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.34368 2.58101 2.72076 2.72762 2.57456 2.74434 2.53949 2.49493 2.50640 2.57657 2.79562 2.88395 2.84181 2.81579 2.05811 2.05723 2.06287 2.64398 2.63752 2.63942 2.63776 2.63164 2.04793 2.63561 2.04592 2.62483 2.63180 2.04637 2.61814 2.04631 2.61500 2.04640 2.03725 2.63473 2.04588 2.63368 2.04748 2.04777 2.03821 2.13371 1.91198 2.23733 1.79075 1.79178 2.02602 2.02063 2.19527 2.05597 1.94867 2.06487 1.97238 2.21329 1.99890 1.98194 2.02963 1.87805 1.88285 1.90954 1.87383 1.88547 2.08740 2.10780 2.08797 2.10285 2.11925 2.05950 2.10414 2.09611 2.08291 2.10349 2.09199 2.08770 2.07813 2.07363 2.13131 2.10819 2.07185 2.10304 2.06186 2.12329 2.09803 2.06284 2.12275 2.09760 1.92603 2.14359 2.21348 2.07526 2.09761 2.11028 2.09570 2.09001 2.09746 2.06775 2.06936 2.14607 2.09633 2.08448 2.10237 2.00413 2.12477 2.15422 3.12137 -0.00225 -1.78090 0.36700 2.39735 1.33914 -2.79614 -0.76579 -0.00671 -3.13532 -3.12896 0.02561 0.01060 3.14064 0.01220 3.14016 -0.01454 3.13882 0.04059 2.70926 -2.63650 0.03217 -0.73132 -2.86273 1.37843 0.48306 -1.64836 2.59281 -3.09900 1.05277 -0.98925 2.76230 -0.38452 1.58920 -1.55762 -1.15065 1.98571 2.79567 -0.40769 1.55843 -1.64494 -1.11410 1.96572 3.13879 -0.01082 0.00237 3.13594 -3.13767 0.00832 -0.00131 -3.13850 -0.06439 3.09328 3.13690 0.01139 -3.09409 0.06323 -0.01279 -3.13865 -0.00211 3.13489 -3.13575 0.00125 0.00004 -3.14150 3.13725 -0.00430 -3.12886 0.00380 -0.00331 3.12935 0.00631 -3.12989 3.13189 -0.00431 3.14082 0.00084 0.00375 -3.13623 -3.13979 0.00019 0.00176 -3.14145 -0.00358 3.13526 -3.13617 0.00267 0.00209 -3.13672 3.13827 -0.00054 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -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 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 3.34370 2.58105 2.72079 2.72766 2.57457 2.74433 2.53948 2.49491 2.50638 2.57657 2.79561 2.88396 2.84179 2.81579 2.05810 2.05723 2.06286 2.64397 2.63752 2.63940 2.63776 2.63164 2.04793 2.63560 2.04592 2.62481 2.63179 2.04637 2.61812 2.04631 2.61498 2.04639 2.03724 2.63473 2.04588 2.63367 2.04748 2.04776 2.03821 2.13370 1.91196 2.23736 1.79075 1.79177 2.02597 2.02064 2.19522 2.05600 1.94869 2.06487 1.97234 2.21325 1.99894 1.98196 2.02962 1.87806 1.88285 1.90955 1.87383 1.88547 2.08739 2.10780 2.08798 2.10285 2.11925 2.05949 2.10413 2.09612 2.08291 2.10349 2.09198 2.08771 2.07811 2.07363 2.13133 2.10819 2.07185 2.10304 2.06184 2.12330 2.09803 2.06282 2.12276 2.09760 1.92605 2.14359 2.21346 2.07524 2.09762 2.11029 2.09571 2.09001 2.09746 2.06775 2.06934 2.14610 2.09633 2.08448 2.10237 2.00414 2.12477 2.15421 3.12122 -0.00236 -1.78135 0.36656 2.39691 1.33865 -2.79663 -0.76628 -0.00665 -3.13529 -3.12886 0.02569 0.01072 3.14066 0.01222 3.14020 -0.01463 3.13883 0.04065 2.70936 -2.63649 0.03222 -0.73101 -2.86243 1.37873 0.48335 -1.64808 2.59309 -3.09866 1.05310 -0.98892 2.76244 -0.38436 1.58931 -1.55748 -1.15057 1.98582 2.79556 -0.40781 1.55831 -1.64505 -1.11425 1.96557 3.13882 -0.01080 0.00236 3.13594 -3.13769 0.00830 -0.00130 -3.13849 -0.06435 3.09329 3.13694 0.01140 -3.09411 0.06325 -0.01281 -3.13863 -0.00211 3.13488 -3.13574 0.00125 0.00004 -3.14151 3.13724 -0.00431 -3.12887 0.00376 -0.00329 3.12935 0.00632 -3.12987 3.13186 -0.00433 3.14082 0.00084 0.00376 -3.13623 -3.13979 0.00019 0.00176 -3.14144 -0.00361 3.13524 -3.13618 0.00267 0.00211 -3.13672 3.13828 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001161 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.787286e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7694 1.3658 1.4398 1.4434 1.3624 1.4522 1.3438 1.3203 1.3263 1.3635 1.4794 1.5261 1.5038 1.4901 1.0891 1.0886 1.0916 1.3991 1.3957 1.3967 1.3958 1.3926 1.0837 1.3947 1.0827 1.389 1.3927 1.0829 1.3855 1.0829 1.3838 1.0829 1.0781 1.3942 1.0826 1.3937 1.0835 1.0836 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 122.2528 109.5481 128.1897 102.6024 102.6613 116.0822 115.7738 125.7795 117.7981 111.6507 118.3085 113.0092 126.8124 114.5284 113.5566 116.2895 107.6043 107.8795 109.4088 107.3625 108.0294 119.599 120.7681 119.6322 120.4842 121.4239 118.0009 120.5581 120.0985 119.3419 120.5211 119.8622 119.6161 119.0682 118.8105 122.1151 120.7907 118.708 120.4951 118.1357 121.6557 120.208 118.1918 121.6244 120.1838 110.3536 122.8186 126.823 118.9034 120.1842 120.9103 120.075 119.7487 120.1756 118.4736 118.5654 122.961 120.111 119.4317 120.4571 114.8283 121.7402 123.4279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 178.8412 -0.129 -102.0383 21.0275 137.3581 76.727 -160.2072 -43.8765 -0.3844 -179.6404 -179.2764 1.4676 0.607 179.9455 0.699 179.9179 -0.8329 179.8412 2.3256 155.2291 -151.0606 1.8429 -41.9015 -164.0225 78.9782 27.6771 -94.4439 148.5568 -177.5594 60.3196 -56.6797 158.2683 -22.0312 91.0546 -89.2449 -65.9276 113.7729 160.1804 -23.3589 89.2912 -94.248 -63.8331 112.6277 179.8396 -0.6197 0.1357 179.6763 -179.7753 0.4769 -0.0749 -179.8227 -3.6891 177.2321 179.7313 0.6525 -177.2784 3.6229 -0.7327 -179.8314 -0.121 179.6157 -179.6651 0.0716 0.0025 -179.9949 179.7509 -0.2464 -179.2705 0.2176 -0.1894 179.2987 0.3617 -179.3295 179.4443 -0.2469 179.9557 0.0479 0.2151 -179.6927 -179.8967 0.011 0.1007 -179.9916 -0.2052 179.6372 -179.6895 0.153 0.1198 -179.721 179.8097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0453967707 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.222906 0.000000 4.309133 6.347458 0.000000 4.257851 7.717959 2.877848 0.000000 3.978611 8.623369 3.889747 1.335847 0.000000 5.814909 9.720523 4.112400 2.171849 2.243907 0.000000 3.519815 5.592905 1.411891 2.499795 3.439898 4.355613 0.000000 2.980489 6.435721 1.417800 3.057502 3.659238 4.479958 1.467335 0.000000 3.881994 6.301552 2.495427 1.438007 2.431034 3.568176 1.519885 2.645535 0.000000 4.108206 4.098689 2.461314 3.800084 4.743453 5.752515 1.494460 2.542896 2.498754 0.000000 2.695989 7.820125 2.488605 2.982001 3.070354 3.924285 2.620182 1.484804 3.186225 3.898023 0.000000 3.858444 3.600391 3.709476 4.482707 5.177195 6.595728 2.499001 3.387929 3.102771 1.392329 4.546676 0.000000 5.391404 3.602432 2.865088 4.731197 5.839783 6.470216 2.509044 3.398146 3.529252 1.389996 4.856358 2.400699 0.000000 1.734943 8.213255 3.718824 3.588469 3.209765 4.614691 3.430808 2.489792 3.753149 4.526377 1.389362 4.783747 5.683395 0.000000 3.980078 8.930559 2.944916 3.295847 3.336327 3.396068 3.551928 2.510246 3.945571 4.935873 1.389008 5.773262 5.700951 2.384059 0.000000 4.997961 2.344655 4.854873 5.793228 6.521402 7.904891 3.779044 4.637746 4.375963 2.415290 5.866323 1.385894 2.781105 6.078011 7.090511 0.000000 6.265873 2.344482 4.240445 5.989768 7.063472 7.800785 3.785937 4.645435 4.690729 2.413291 6.111606 2.778463 1.387396 6.814047 7.031964 2.417803 0.000000 5.367898 8.472951 3.069181 1.334310 2.184344 1.310054 3.252526 3.656083 2.490089 4.568288 3.526598 5.491644 5.212548 4.401966 3.327453 6.753133 6.527525 0.000000 2.694993 9.574470 4.887751 4.341393 3.601350 4.851497 4.720740 3.774540 4.828435 5.887490 2.424297 6.114278 7.042118 1.383193 2.778136 7.404435 8.193176 5.004439 0.000000 4.487881 10.200885 4.317391 4.089048 3.701037 3.685379 4.804152 3.781855 4.972391 6.206764 2.411770 6.918852 7.054102 2.753007 1.386626 8.260382 8.375521 4.070775 2.403715 0.000000 6.075524 1.341841 5.038127 6.410787 7.327223 8.407971 4.251103 5.125730 5.005776 2.756849 6.511885 2.377899 2.379538 6.955322 7.610337 1.381380 1.380049 7.171167 8.324797 8.882529 0.000000 3.981997 10.488208 5.122102 4.551820 3.824843 4.426045 5.282914 4.273841 5.348069 6.608039 2.790182 7.063664 7.634828 2.386347 2.402854 8.396731 8.886626 4.853849 1.386869 1.386798 9.196759 0.000000 5.005814 9.726787 4.439868 2.058206 1.306263 1.348172 4.354993 4.398435 3.448023 5.756276 3.600379 6.355120 6.714811 3.889009 3.335904 7.705421 8.007764 2.066533 3.956828 3.392757 8.413639 3.713073 0.000000 3.065554 6.079985 2.109071 4.127729 4.681594 5.548641 2.174702 1.090500 3.549541 2.669644 2.168869 3.364829 3.356422 2.901907 3.192428 4.429776 4.423140 4.729380 4.188146 4.392574 4.846883 4.791117 5.446330 0.000000 3.441910 6.253144 3.376659 2.051864 2.511213 4.194323 2.150046 3.141884 1.088420 2.792862 3.537832 2.877811 4.021064 3.701742 4.492055 4.129534 5.000104 3.315026 4.731863 5.369548 5.015846 5.472451 3.743308 3.915574 0.000000 4.897103 6.037017 2.946008 2.061584 3.192883 3.935274 2.127778 3.471241 1.090872 2.649787 4.183350 3.307324 3.364294 4.837981 4.822724 4.370842 4.415001 2.739904 5.906576 5.886653 4.808246 6.361702 4.055814 4.299870 1.751234 0.000000 3.095556 4.470556 4.048082 4.274019 4.704451 6.413448 2.709928 3.432650 3.014538 2.153647 4.293526 1.082595 3.387003 4.236641 5.599107 2.130140 3.860958 5.446735 5.481874 6.595928 3.355890 6.546790 5.958505 3.509766 2.455685 3.449635 0.000000 5.911883 4.472733 2.544487 4.724665 5.928054 6.177436 2.725599 3.453994 3.756139 2.149836 4.864725 3.385855 1.081464 5.899851 5.467789 3.862518 2.132511 4.928322 7.204289 6.849685 3.357054 7.609291 6.623238 3.501359 4.481965 3.539596 4.289230 0.000000 4.836071 8.910134 2.636872 3.458372 3.822979 3.323527 3.615110 2.722236 4.095383 4.958365 2.140446 5.999584 5.484862 3.367703 1.081919 7.263662 6.842244 3.135303 3.860042 2.141129 7.599051 3.381738 3.681428 3.396256 4.852173 4.791667 6.007941 5.055538 0.000000 5.259669 2.590296 5.811940 6.496919 7.080648 8.651300 4.650486 5.442947 5.101294 3.399852 6.549943 2.152613 3.862819 6.560460 7.840876 1.081771 3.394109 7.555130 7.822016 8.929736 2.144279 8.921476 8.323423 5.205181 4.655711 5.137581 2.463850 4.944194 8.115375 0.000000 7.277817 2.590457 4.887389 6.803874 7.947161 8.481019 4.660227 5.455523 5.573271 3.397281 6.936553 3.860288 2.152867 7.736645 7.747685 3.394371 1.081871 7.194028 9.109522 9.118376 2.143092 9.726269 8.813144 5.197104 5.977695 5.201805 4.942736 2.465987 7.439302 4.280967 0.000000 6.028924 8.203537 2.910602 2.125153 3.210743 2.134041 3.338407 3.876382 2.815748 4.480168 4.065368 5.571575 4.840124 5.127167 3.833996 6.727350 6.131785 1.078065 5.854508 4.743326 6.938522 5.681927 3.123537 4.869933 3.806007 2.743014 5.731800 4.382030 3.358480 7.617995 6.667198 0.000000 2.837319 10.016233 5.825839 5.108009 4.222984 5.690271 5.491829 4.633551 5.517371 6.538927 3.400920 6.560000 7.766632 2.144383 3.859519 7.787463 8.835329 5.884907 1.081410 3.387200 8.818898 2.149280 4.646224 4.952260 5.230365 6.596603 5.798571 8.034610 4.941433 8.068784 9.796183 6.785108 0.000000 5.569372 11.068969 4.963875 4.727351 4.377355 3.830376 5.624560 4.648579 5.746001 7.050880 3.388034 7.861103 7.791860 3.834514 2.140290 9.199495 9.140786 4.425028 3.384472 1.081515 9.745887 2.144802 3.771194 5.262272 6.236482 6.570609 7.593827 7.467622 2.461028 9.912904 9.816906 5.011277 4.282680 0.000000 4.832361 11.537131 6.180756 5.430584 4.563833 5.041245 6.344447 5.355355 6.319495 7.673564 3.871834 8.086577 8.713875 3.366350 3.385512 9.415960 9.964379 5.663010 2.137498 2.147452 10.251883 1.081658 4.277465 5.849467 6.393615 7.318461 7.516178 8.681516 4.277698 9.898061 10.807766 6.526578 2.469211 2.477676 0.000000 5.427172 10.681568 5.408129 3.097543 2.084483 2.136288 5.321271 5.224396 4.436122 6.723275 4.215401 7.233535 7.735072 4.254590 3.842338 8.591130 9.021483 3.107302 3.964294 3.496153 9.372634 3.565865 1.078371 6.221423 4.588306 5.078380 6.736329 7.665280 4.309578 9.144350 9.849866 4.135051 4.502082 3.748756 3.865879 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4916455 0.1580119 0.1386889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.263965 0.000000 4.410895 6.395088 0.000000 4.426254 7.784115 2.951990 0.000000 4.103255 8.633629 3.987410 1.362398 0.000000 5.909949 9.860932 4.257507 2.192012 2.261386 0.000000 3.651992 5.626892 1.439763 2.530077 3.465488 4.434638 0.000000 3.025058 6.453451 1.443396 3.094318 3.700961 4.554678 1.479380 0.000000 4.123451 6.343988 2.516755 1.452244 2.465128 3.604726 1.526122 2.675376 0.000000 4.210589 4.123137 2.493451 3.834903 4.750648 5.848661 1.503822 2.554424 2.506793 0.000000 2.735511 7.845007 2.518627 3.047477 3.162010 3.978423 2.655277 1.490051 3.265172 3.926435 0.000000 3.963532 3.626606 3.748204 4.485348 5.127200 6.636953 2.509493 3.401960 3.112970 1.399135 4.574533 0.000000 5.458680 3.628538 2.885148 4.799501 5.887206 6.629458 2.521303 3.400648 3.543306 1.395718 4.872823 2.415915 0.000000 1.769400 8.252785 3.775421 3.709864 3.339859 4.664305 3.511953 2.506521 3.921273 4.590327 1.396721 4.850612 5.723354 0.000000 4.025011 8.956805 2.945793 3.319595 3.431330 3.425584 3.559049 2.517415 3.968857 4.950418 1.395841 5.789291 5.710178 2.393704 0.000000 5.066569 2.364159 4.894920 5.812598 6.480125 7.969861 3.795523 4.648975 4.396745 2.424490 5.888358 1.392606 2.797272 6.128570 7.107357 0.000000 6.314679 2.363852 4.266906 6.061118 7.102092 7.964902 3.804485 4.649573 4.714194 2.422899 6.126335 2.795841 1.394707 6.846631 7.044432 2.433220 0.000000 5.508134 8.627261 3.188615 1.343840 2.210708 1.326328 3.328661 3.721338 2.515575 4.670155 3.572801 5.554802 5.366898 4.475616 3.314483 6.842192 6.690627 0.000000 2.725598 9.621369 4.942091 4.465176 3.757912 4.876081 4.801337 3.795900 4.999894 5.956003 2.437803 6.187474 7.087556 1.388998 2.791064 7.463471 8.232023 5.057273 0.000000 4.534127 10.236876 4.330195 4.135491 3.830169 3.685417 4.831339 3.796563 5.032111 6.237425 2.424503 6.951901 7.075027 2.764792 1.392690 8.291741 8.397875 4.046990 2.415761 0.000000 6.115614 1.365813 5.064005 6.451553 7.318130 8.519827 4.261087 5.123526 5.022598 2.757325 6.519448 2.382963 2.384041 6.983400 7.616170 1.385460 1.383796 7.295750 8.360574 8.899863 0.000000 4.022246 10.533933 5.158742 4.641919 3.979118 4.425403 5.340981 4.294710 5.471167 6.661972 2.805665 7.121120 7.672001 2.396930 2.413981 8.446645 8.921140 4.863593 1.394240 1.393683 9.227657 0.000000 5.091415 9.793850 4.579540 2.093828 1.320261 1.363462 4.416539 4.467686 3.495076 5.810877 3.685581 6.344955 6.823157 3.970057 3.436386 7.707709 8.110017 2.100221 4.041134 3.501019 8.459391 3.808446 0.000000 3.041335 6.058864 2.120960 4.157106 4.709009 5.627900 2.170823 1.089104 3.565968 2.654885 2.168764 3.360568 3.321780 2.884947 3.220126 4.414602 4.386523 4.798682 4.185636 4.420526 4.808809 4.807760 5.509358 0.000000 3.783052 6.215020 3.410913 2.061664 2.542667 4.218332 2.149040 3.203707 1.088640 2.748364 3.684091 2.826631 3.975533 3.968016 4.587312 4.078927 4.951179 3.328538 5.014745 5.516999 4.956204 5.699149 3.781751 3.958066 0.000000 5.161835 6.150670 2.901247 2.067384 3.238872 3.951114 2.124848 3.469978 1.091622 2.689147 4.223008 3.390130 3.391228 4.990284 4.782923 4.473124 4.474352 2.732791 6.063330 5.887890 4.891050 6.449415 4.101287 4.291298 1.764199 0.000000 3.245403 4.502640 4.081567 4.233527 4.601205 6.387184 2.710779 3.447926 3.011519 2.157035 4.324364 1.083718 3.399538 4.322072 5.611761 2.143096 3.879544 5.451768 5.573156 6.629204 3.366632 6.612836 5.884180 3.522426 2.411992 3.526161 0.000000 5.963942 4.506052 2.542404 4.803811 6.001627 6.370053 2.727084 3.443661 3.759837 2.150572 4.867519 3.397515 1.082657 5.922080 5.463701 3.879923 2.147041 5.102610 7.230751 6.855003 3.368031 7.628474 6.766007 3.455421 4.437014 3.524112 4.295139 0.000000 4.873732 8.914948 2.591316 3.417788 3.871855 3.348496 3.571964 2.712908 4.033315 4.934781 2.138496 5.979008 5.464914 3.373332 1.082893 7.250135 6.831083 3.075674 3.873913 2.154738 7.579787 3.398359 3.768212 3.428541 4.851922 4.644950 5.978633 5.026014 0.000000 5.337693 2.594996 5.859772 6.511554 7.024545 8.696344 4.674782 5.463715 5.132244 3.415128 6.582183 2.166742 3.879896 6.623930 7.867738 1.082860 3.405328 7.632348 7.895899 8.972828 2.145174 8.985280 8.303262 5.202963 4.621484 5.259481 2.492054 4.962528 8.110392 0.000000 7.315865 2.594747 4.920413 6.897790 8.012686 8.687178 4.687506 5.465747 5.605162 3.413109 6.955170 3.878513 2.168358 7.765302 7.768373 3.405468 1.082906 7.390661 9.143649 9.145909 2.143460 9.760441 8.951607 5.163070 5.933847 5.259161 4.962178 2.497638 7.443121 4.284078 0.000000 6.173000 8.425672 3.015749 2.130380 3.237107 2.152983 3.426627 3.936330 2.835914 4.621078 4.082401 5.683360 5.043249 5.178957 3.764640 6.875342 6.353638 1.078064 5.874550 4.656400 7.125797 5.641728 3.157431 4.942316 3.812673 2.717997 5.782199 4.603331 3.227127 7.755443 6.926331 0.000000 2.853001 10.064084 5.886012 5.244816 4.377206 5.710911 5.582323 4.653938 5.714815 6.615715 3.413138 6.644357 7.816555 2.147919 3.873613 7.854332 8.876520 5.947348 1.082634 3.402376 8.858671 2.160278 4.716561 4.940385 5.549355 6.797376 5.908853 8.064311 4.956416 8.152961 9.828913 6.821139 0.000000 5.617576 11.102657 4.963794 4.746510 4.492014 3.807857 5.637363 4.663026 5.773507 7.071909 3.402015 7.884714 7.806597 3.848257 2.147323 9.224531 9.159310 4.365717 3.398400 1.083482 9.759174 2.152748 3.874921 5.299828 6.349105 6.526263 7.614210 7.467753 2.479855 9.949157 9.843326 4.875591 4.300787 0.000000 4.870972 11.586088 6.217734 5.518963 4.717348 5.021862 6.404519 5.378277 6.446117 7.730689 3.889270 8.148144 8.753853 3.378534 3.398654 9.470249 10.001733 5.661025 2.145454 2.155844 10.286401 1.083631 4.362511 5.869455 6.629002 7.412396 7.587151 8.702828 4.298458 9.967319 10.844008 6.471575 2.482912 2.487583 0.000000 5.475770 10.717948 5.548768 3.134031 2.098727 2.154673 5.375716 5.290694 4.483460 6.762349 4.304299 7.198220 7.829807 4.323798 3.975919 8.562413 9.104925 3.141610 4.048991 3.658801 9.391519 3.696951 1.078574 6.280375 4.630695 5.129220 6.634878 7.800842 4.442378 9.087271 9.971834 4.170306 4.561074 3.930144 3.994593 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4709646 0.1556030 0.1363659 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= 609 609 609 609 609 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2018.1410811447 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 -0.0414827071 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 615 A 592 A 592 949 615 85 85 2044.2962642055 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 -0.0457562878 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 615 A 592 A 592 949 615 85 85 2037.6744721555 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 -0.0441461470 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 615 A 592 A 592 949 615 85 85 2034.7400305192 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 -0.0440331051 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 615 A 592 A 592 949 615 85 85 2036.6142921709 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 -0.0441374410 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 615 A 592 A 592 949 615 85 85 2037.2268909647 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 -0.0442142075 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 615 A 592 A 592 949 615 85 85 2037.2058913486 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 -0.0442328962 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 615 A 592 A 592 949 615 85 85 2036.8992082255 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 -0.0442030167 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 615 A 592 A 592 949 615 85 85 2036.8807501236 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 -0.0441970298 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 615 A 592 A 592 949 615 85 85 2036.8337579320 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 -0.0441883991 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 615 A 592 A 592 949 615 85 85 2036.8372578071 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 -0.0441866664 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 615 A 592 A 592 949 615 85 85 2036.8578764140 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 -0.0441868564 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 615 A 592 A 592 949 615 85 85 2036.8753714263 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 -0.0441877317 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 615 A 592 A 592 949 615 85 85 2036.8854687196 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 -0.0441865792 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= 592 RedAO= T EigKep= 1.01D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 7.97D-07 NBFU= 590 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= 609 609 609 609 609 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1454.99320839167 -1455.18428989239 -0.191081500724 -1455.41165500445 -0.227365112061 -1455.43633734177 -0.024682337320 -1455.44675993931 -0.010422597534 -1455.44723726298 -0.000477323672 -1455.44728149898 -0.000044235998 -1455.44728489717 -0.000003398197 -1455.44728511707 -0.000000219899 -1455.44728515016 -0.000000033088 -1455.44728515298 -0.000000002824 -1455.44728515355 -0.000000000563 -1455.44728515367 -0.000000000125 -1455.44728515358 0.000000000095 -1455.44728515352 0.000000000052 -1455.44728515 15 1.451043790322e+03 -7.535370678280e+03 2.568874504076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -3.50957597e-01 1.97368384e-01 4.95597791e-02 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 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010077323 -0.004829344 0.010437712 0.016157546 0.000594698 0.003441477 -0.001958994 0.011910009 -0.021383805 0.011977559 0.002368596 -0.003717779 -0.003359248 -0.008846293 0.016287865 -0.011785510 0.001653974 -0.009601302 0.007932235 -0.009551170 0.005944032 -0.004892496 0.004306135 0.012179165 0.007113110 -0.004287738 0.001258901 -0.000180179 -0.000644567 0.000128157 0.001713774 0.002727138 -0.000443432 -0.002700774 -0.002797372 0.003888463 -0.001719159 0.002229656 -0.004113715 -0.004995533 0.002137207 -0.002759170 -0.000110828 0.003266695 -0.004358103 0.001957190 -0.002422167 0.004165556 0.003521013 0.002834381 -0.003081878 0.010576201 0.005746505 -0.011256230 -0.002589340 -0.001684450 0.004419922 -0.003341122 0.002103075 -0.003066829 -0.010867208 -0.000346935 -0.002285440 -0.005091886 -0.000554402 0.001351089 -0.017795988 -0.005939046 0.002369194 0.000158425 -0.000648869 -0.000328506 -0.000257529 0.000466436 0.000889964 0.000173303 0.000982422 -0.001341691 -0.001175971 -0.000543662 -0.000197049 -0.001447176 0.000226515 -0.000484408 0.001663212 -0.000230818 -0.000670796 0.001330240 -0.000077674 0.000526066 0.001499092 0.000139813 0.000131810 0.000862757 0.000415332 0.000955443 0.000352276 -0.000625225 0.000933637 -0.001030857 0.000330858 -0.001011676 -0.001439389 -0.000363199 0.000306396 -0.000326071 -0.000046509 0.000486958 0.021383805 0.005578790 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1455.45166513446 -1455.45167333662 -0.000008202161 -1455.45167329881 0.000000037815 -1455.45167345906 -0.000000160251 -1455.45167346311 -0.000000004049 -1455.45167346400 -0.000000000894 -1455.45167346427 -0.000000000270 -1455.45167346422 0.000000000049 -1455.45167346422 0.000000000000 -1455.45167346420 0.000000000022 -1455.45167346 10 1.450329179234e+03 -7.488517901013e+03 2.545888983715e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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) PT173419.600S Sun Jul 11 00:47:05 2021 -2.43431387e-01 3.37957170e-02 9.53345861e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1455.4516735 2.526E-9 7.916E-6 -3.0193841,1.3018234,1.7175607,-5.3885287,-10.615738,-3.8226394 C01 [X(C17H13Cl1F1N3O1)] 0.2359746 0.1159518 0.0189962 0.000008704 -0.000001627 0.000007243 0.000013907 0.000001297 -0.000003040 0.000011767 0.000006884 -0.000013994 0.000006424 0.000018864 -0.000020528 -0.000010534 -0.000022653 -0.000003045 0.000003153 -0.000004674 -0.000005459 0.000004028 -0.000006051 0.000009074 -0.000013609 -0.000010053 0.000014410 -0.000003777 -0.000006637 -0.000001540 -0.000005229 0.000000033 -0.000010843 -0.000001414 0.000001180 0.000012399 0.000005467 -0.000001005 -0.000001329 0.000004792 -0.000003383 0.000004101 -0.000013385 0.000005113 -0.000022000 -0.000004573 -0.000004687 0.000009087 0.000003514 0.000004750 -0.000005438 0.000001369 -0.000000760 -0.000000985 -0.000004258 -0.000009696 0.000014414 0.000005870 0.000003922 0.000001152 0.000004435 0.000003942 0.000008439 -0.000029503 -0.000000297 -0.000011809 0.000006972 -0.000006670 0.000001302 0.000009778 0.000017285 0.000015013 0.000000603 0.000002676 -0.000006480 0.000001669 0.000005678 0.000005033 -0.000008148 0.000001503 0.000000696 0.000004048 0.000002917 -0.000002403 -0.000002854 -0.000000312 -0.000001927 -0.000001341 -0.000000664 0.000001349 0.000000967 0.000000658 -0.000004724 -0.000001052 0.000000367 -0.000002919 -0.000004868 0.000004087 0.000002732 0.000003946 0.000000695 0.000002119 0.000000337 -0.000002662 0.000003465 0.000002882 0.000000620 0.000003841 -0.000000086 -0.000000641 0.000002595 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RS CONF2 water EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization epoxiconazole_RS CONF2 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 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/water/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7694 1.3658 1.4398 1.4434 1.3624 1.4522 1.3438 1.3203 1.3263 1.3635 1.4794 1.5261 1.5038 1.4901 1.0891 1.0886 1.0916 1.3991 1.3957 1.3967 1.3958 1.3926 1.0837 1.3947 1.0827 1.389 1.3927 1.0829 1.3855 1.0829 1.3838 1.0829 1.0781 1.3942 1.0826 1.3937 1.0835 1.0836 1.0786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 122.2528 109.5481 128.1897 102.6024 102.6613 116.0822 115.7738 125.7795 117.7981 111.6507 118.3085 113.0092 126.8124 114.5284 113.5566 116.2895 107.6043 107.8795 109.4088 107.3625 108.0294 119.599 120.7681 119.6322 120.4842 121.4239 118.0009 120.5581 120.0985 119.3419 120.5211 119.8622 119.6161 119.0682 118.8105 122.1151 120.7907 118.708 120.4951 118.1357 121.6557 120.208 118.1918 121.6244 120.1838 110.3536 122.8186 126.823 118.9034 120.1842 120.9103 120.075 119.7487 120.1756 118.4736 118.5654 122.961 120.111 119.4317 120.4571 114.8283 121.7402 123.4279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 178.8412 -0.129 -102.0383 21.0275 137.3581 76.727 -160.2072 -43.8765 -0.3844 -179.6404 -179.2764 1.4676 0.607 179.9455 0.699 179.9179 -0.8329 179.8412 2.3256 155.2291 -151.0606 1.8429 -41.9015 -164.0225 78.9782 27.6771 -94.4439 148.5568 -177.5594 60.3196 -56.6797 158.2683 -22.0312 91.0546 -89.2449 -65.9276 113.7729 160.1804 -23.3589 89.2912 -94.248 -63.8331 112.6277 179.8396 -0.6197 0.1357 179.6763 -179.7753 0.4769 -0.0749 -179.8227 -3.6891 177.2321 179.7313 0.6525 -177.2784 3.6229 -0.7327 -179.8314 -0.121 179.6157 -179.6651 0.0716 0.0025 -179.9949 179.7509 -0.2464 -179.2705 0.2176 -0.1894 179.2987 0.3617 -179.3295 179.4443 -0.2469 179.9557 0.0479 0.2151 -179.6927 -179.8967 0.011 0.1007 -179.9916 -0.2052 179.6372 -179.6895 0.153 0.1198 -179.721 179.8097 -0.0311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00147 0.00693 0.01070 0.01490 0.01598 0.01710 0.01736 0.01743 0.01751 0.01862 0.01980 0.02060 0.02193 0.02410 0.02438 0.02484 0.02559 0.02583 0.02725 0.02793 0.02867 0.02996 0.03067 0.03273 0.03610 0.03695 0.04170 0.04394 0.04739 0.05998 0.07319 0.08987 0.09221 0.10355 0.10791 0.10808 0.10915 0.11148 0.11520 0.11680 0.11958 0.12101 0.12232 0.12335 0.12589 0.13725 0.14451 0.15125 0.17353 0.17423 0.17959 0.18649 0.19127 0.19207 0.19261 0.19391 0.21151 0.21621 0.21754 0.22510 0.22649 0.24640 0.24859 0.25286 0.27355 0.29276 0.29842 0.30584 0.31604 0.32678 0.32985 0.33988 0.34703 0.35093 0.35165 0.35791 0.35873 0.35888 0.36129 0.36161 0.36186 0.36303 0.36460 0.37007 0.37225 0.37594 0.40170 0.41095 0.41614 0.42374 0.42574 0.43145 0.46236 0.46796 0.46875 0.47022 0.49046 0.50495 0.51189 0.55239 0.91227 Angle between quadratic step and forces= 79.00 degrees. 1 2 0.00050824 0.00000030 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.34368 2.58101 2.72076 2.72762 2.57456 2.74434 2.53949 2.49493 2.50640 2.57657 2.79562 2.88395 2.84181 2.81579 2.05811 2.05723 2.06287 2.64398 2.63752 2.63942 2.63776 2.63164 2.04793 2.63561 2.04592 2.62483 2.63180 2.04637 2.61814 2.04631 2.61500 2.04640 2.03725 2.63473 2.04588 2.63368 2.04748 2.04777 2.03821 2.13371 1.91198 2.23733 1.79075 1.79178 2.02602 2.02063 2.19527 2.05597 1.94867 2.06487 1.97238 2.21329 1.99890 1.98194 2.02963 1.87805 1.88285 1.90954 1.87383 1.88547 2.08740 2.10780 2.08797 2.10285 2.11925 2.05950 2.10414 2.09611 2.08291 2.10349 2.09199 2.08770 2.07813 2.07363 2.13131 2.10819 2.07185 2.10304 2.06186 2.12329 2.09803 2.06284 2.12275 2.09760 1.92603 2.14359 2.21348 2.07526 2.09761 2.11028 2.09570 2.09001 2.09746 2.06775 2.06936 2.14607 2.09633 2.08448 2.10237 2.00413 2.12477 2.15422 3.12137 -0.00225 -1.78090 0.36700 2.39735 1.33914 -2.79614 -0.76579 -0.00671 -3.13532 -3.12896 0.02561 0.01060 3.14064 0.01220 3.14016 -0.01454 3.13882 0.04059 2.70926 -2.63650 0.03217 -0.73132 -2.86273 1.37843 0.48306 -1.64836 2.59281 -3.09900 1.05277 -0.98925 2.76230 -0.38452 1.58920 -1.55762 -1.15065 1.98571 2.79567 -0.40769 1.55843 -1.64494 -1.11410 1.96572 3.13879 -0.01082 0.00237 3.13594 -3.13767 0.00832 -0.00131 -3.13850 -0.06439 3.09328 3.13690 0.01139 -3.09409 0.06323 -0.01279 -3.13865 -0.00211 3.13489 -3.13575 0.00125 0.00004 -3.14150 3.13725 -0.00430 -3.12886 0.00380 -0.00331 3.12935 0.00631 -3.12989 3.13189 -0.00431 3.14082 0.00084 0.00375 -3.13623 -3.13979 0.00019 0.00176 -3.14145 -0.00358 3.13526 -3.13617 0.00267 0.00209 -3.13672 3.13827 -0.00054 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -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 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -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 0.00001 -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 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00005 0.00001 0.00007 0.00005 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00000 -0.00003 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00012 0.00004 0.00005 0.00006 -0.00008 -0.00007 0.00004 0.00004 -0.00008 0.00002 0.00002 -0.00004 0.00003 0.00006 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00003 0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00007 -0.00009 -0.00101 -0.00110 -0.00101 -0.00099 -0.00108 -0.00100 0.00004 -0.00008 0.00002 -0.00009 0.00011 -0.00000 0.00003 0.00015 -0.00009 0.00003 0.00003 0.00005 0.00008 0.00009 0.00070 0.00076 0.00070 0.00071 0.00077 0.00070 0.00067 0.00073 0.00066 0.00030 0.00038 0.00026 0.00033 0.00034 0.00041 -0.00040 -0.00032 -0.00040 -0.00032 -0.00042 -0.00034 0.00006 0.00003 -0.00002 -0.00004 -0.00006 -0.00006 0.00001 0.00002 0.00012 0.00005 0.00004 -0.00002 -0.00008 -0.00005 0.00000 0.00002 0.00000 0.00001 0.00003 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00006 0.00004 -0.00002 0.00005 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00007 -0.00001 -0.00006 0.00000 0.00005 -0.00001 -0.00002 -0.00008 0.00007 0.00005 0.00001 0.00007 0.00005 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00000 -0.00003 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00012 0.00004 0.00005 0.00006 -0.00008 -0.00007 0.00004 0.00004 -0.00008 0.00002 0.00002 -0.00004 0.00003 0.00006 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00003 0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00007 -0.00009 -0.00101 -0.00110 -0.00101 -0.00099 -0.00108 -0.00100 0.00004 -0.00008 0.00002 -0.00009 0.00011 -0.00000 0.00003 0.00015 -0.00009 0.00003 0.00003 0.00005 0.00008 0.00009 0.00070 0.00076 0.00070 0.00071 0.00077 0.00070 0.00067 0.00073 0.00066 0.00030 0.00038 0.00026 0.00033 0.00034 0.00041 -0.00040 -0.00032 -0.00040 -0.00032 -0.00042 -0.00034 0.00006 0.00003 -0.00002 -0.00004 -0.00006 -0.00006 0.00001 0.00002 0.00012 0.00005 0.00004 -0.00002 -0.00008 -0.00005 0.00000 0.00002 0.00000 0.00001 0.00003 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00006 0.00004 -0.00002 0.00005 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00007 -0.00001 -0.00006 0.00000 0.00005 -0.00001 -0.00002 -0.00008 3.34375 2.58107 2.72077 2.72769 2.57461 2.74433 2.53946 2.49490 2.50639 2.57657 2.79560 2.88397 2.84178 2.81577 2.05810 2.05723 2.06285 2.64399 2.63752 2.63938 2.63775 2.63163 2.04792 2.63560 2.04592 2.62481 2.63178 2.04637 2.61812 2.04630 2.61497 2.04639 2.03724 2.63471 2.04588 2.63367 2.04748 2.04776 2.03821 2.13369 1.91196 2.23737 1.79074 1.79176 2.02601 2.02062 2.19515 2.05601 1.94872 2.06493 1.97230 2.21322 1.99893 1.98198 2.02956 1.87807 1.88287 1.90950 1.87386 1.88553 2.08742 2.10779 2.08796 2.10284 2.11928 2.05949 2.10413 2.09613 2.08289 2.10351 2.09197 2.08770 2.07813 2.07361 2.13134 2.10820 2.07184 2.10304 2.06185 2.12329 2.09804 2.06281 2.12277 2.09761 1.92605 2.14360 2.21345 2.07524 2.09761 2.11030 2.09571 2.09001 2.09746 2.06774 2.06934 2.14611 2.09633 2.08448 2.10237 2.00415 2.12477 2.15421 3.12129 -0.00234 -1.78191 0.36590 2.39634 1.33815 -2.79723 -0.76679 -0.00667 -3.13539 -3.12894 0.02552 0.01071 3.14064 0.01223 3.14031 -0.01463 3.13885 0.04062 2.70931 -2.63643 0.03226 -0.73062 -2.86197 1.37913 0.48376 -1.64759 2.59351 -3.09833 1.05350 -0.98858 2.76260 -0.38414 1.58946 -1.55728 -1.15032 1.98613 2.79528 -0.40801 1.55802 -1.64526 -1.11451 1.96539 3.13885 -0.01078 0.00235 3.13590 -3.13773 0.00827 -0.00129 -3.13848 -0.06426 3.09334 3.13695 0.01136 -3.09417 0.06318 -0.01279 -3.13863 -0.00211 3.13489 -3.13572 0.00129 0.00005 -3.14149 3.13724 -0.00430 -3.12887 0.00377 -0.00324 3.12940 0.00630 -3.12984 3.13186 -0.00428 3.14083 0.00085 0.00376 -3.13622 -3.13980 0.00018 0.00173 -3.14147 -0.00366 3.13525 -3.13623 0.00267 0.00214 -3.13673 3.13825 -0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.002542 0.000508 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.867930e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2036.8854687196 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 -0.0441865792 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.263965 0.000000 4.410895 6.395088 0.000000 4.426254 7.784115 2.951990 0.000000 4.103255 8.633629 3.987410 1.362398 0.000000 5.909949 9.860932 4.257507 2.192012 2.261386 0.000000 3.651992 5.626892 1.439763 2.530077 3.465488 4.434638 0.000000 3.025058 6.453451 1.443396 3.094318 3.700961 4.554678 1.479380 0.000000 4.123451 6.343988 2.516755 1.452244 2.465128 3.604726 1.526122 2.675376 0.000000 4.210589 4.123137 2.493451 3.834903 4.750648 5.848661 1.503822 2.554424 2.506793 0.000000 2.735511 7.845007 2.518627 3.047477 3.162010 3.978423 2.655277 1.490051 3.265172 3.926435 0.000000 3.963532 3.626606 3.748204 4.485348 5.127200 6.636953 2.509493 3.401960 3.112970 1.399135 4.574533 0.000000 5.458680 3.628538 2.885148 4.799501 5.887206 6.629458 2.521303 3.400648 3.543306 1.395718 4.872823 2.415915 0.000000 1.769400 8.252785 3.775421 3.709864 3.339859 4.664305 3.511953 2.506521 3.921273 4.590327 1.396721 4.850612 5.723354 0.000000 4.025011 8.956805 2.945793 3.319595 3.431330 3.425584 3.559049 2.517415 3.968857 4.950418 1.395841 5.789291 5.710178 2.393704 0.000000 5.066569 2.364159 4.894920 5.812598 6.480125 7.969861 3.795523 4.648975 4.396745 2.424490 5.888358 1.392606 2.797272 6.128570 7.107357 0.000000 6.314679 2.363852 4.266906 6.061118 7.102092 7.964902 3.804485 4.649573 4.714194 2.422899 6.126335 2.795841 1.394707 6.846631 7.044432 2.433220 0.000000 5.508134 8.627261 3.188615 1.343840 2.210708 1.326328 3.328661 3.721338 2.515575 4.670155 3.572801 5.554802 5.366898 4.475616 3.314483 6.842192 6.690627 0.000000 2.725598 9.621369 4.942091 4.465176 3.757912 4.876081 4.801337 3.795900 4.999894 5.956003 2.437803 6.187474 7.087556 1.388998 2.791064 7.463471 8.232023 5.057273 0.000000 4.534127 10.236876 4.330195 4.135491 3.830169 3.685417 4.831339 3.796563 5.032111 6.237425 2.424503 6.951901 7.075027 2.764792 1.392690 8.291741 8.397875 4.046990 2.415761 0.000000 6.115614 1.365813 5.064005 6.451553 7.318130 8.519827 4.261087 5.123526 5.022598 2.757325 6.519448 2.382963 2.384041 6.983400 7.616170 1.385460 1.383796 7.295750 8.360574 8.899863 0.000000 4.022246 10.533933 5.158742 4.641919 3.979118 4.425403 5.340981 4.294710 5.471167 6.661972 2.805665 7.121120 7.672001 2.396930 2.413981 8.446645 8.921140 4.863593 1.394240 1.393683 9.227657 0.000000 5.091415 9.793850 4.579540 2.093828 1.320261 1.363462 4.416539 4.467686 3.495076 5.810877 3.685581 6.344955 6.823157 3.970057 3.436386 7.707709 8.110017 2.100221 4.041134 3.501019 8.459391 3.808446 0.000000 3.041335 6.058864 2.120960 4.157106 4.709009 5.627900 2.170823 1.089104 3.565968 2.654885 2.168764 3.360568 3.321780 2.884947 3.220126 4.414602 4.386523 4.798682 4.185636 4.420526 4.808809 4.807760 5.509358 0.000000 3.783052 6.215020 3.410913 2.061664 2.542667 4.218332 2.149040 3.203707 1.088640 2.748364 3.684091 2.826631 3.975533 3.968016 4.587312 4.078927 4.951179 3.328538 5.014745 5.516999 4.956204 5.699149 3.781751 3.958066 0.000000 5.161835 6.150670 2.901247 2.067384 3.238872 3.951114 2.124848 3.469978 1.091622 2.689147 4.223008 3.390130 3.391228 4.990284 4.782923 4.473124 4.474352 2.732791 6.063330 5.887890 4.891050 6.449415 4.101287 4.291298 1.764199 0.000000 3.245403 4.502640 4.081567 4.233527 4.601205 6.387184 2.710779 3.447926 3.011519 2.157035 4.324364 1.083718 3.399538 4.322072 5.611761 2.143096 3.879544 5.451768 5.573156 6.629204 3.366632 6.612836 5.884180 3.522426 2.411992 3.526161 0.000000 5.963942 4.506052 2.542404 4.803811 6.001627 6.370053 2.727084 3.443661 3.759837 2.150572 4.867519 3.397515 1.082657 5.922080 5.463701 3.879923 2.147041 5.102610 7.230751 6.855003 3.368031 7.628474 6.766007 3.455421 4.437014 3.524112 4.295139 0.000000 4.873732 8.914948 2.591316 3.417788 3.871855 3.348496 3.571964 2.712908 4.033315 4.934781 2.138496 5.979008 5.464914 3.373332 1.082893 7.250135 6.831083 3.075674 3.873913 2.154738 7.579787 3.398359 3.768212 3.428541 4.851922 4.644950 5.978633 5.026014 0.000000 5.337693 2.594996 5.859772 6.511554 7.024545 8.696344 4.674782 5.463715 5.132244 3.415128 6.582183 2.166742 3.879896 6.623930 7.867738 1.082860 3.405328 7.632348 7.895899 8.972828 2.145174 8.985280 8.303262 5.202963 4.621484 5.259481 2.492054 4.962528 8.110392 0.000000 7.315865 2.594747 4.920413 6.897790 8.012686 8.687178 4.687506 5.465747 5.605162 3.413109 6.955170 3.878513 2.168358 7.765302 7.768373 3.405468 1.082906 7.390661 9.143649 9.145909 2.143460 9.760441 8.951607 5.163070 5.933847 5.259161 4.962178 2.497638 7.443121 4.284078 0.000000 6.173000 8.425672 3.015749 2.130380 3.237107 2.152983 3.426627 3.936330 2.835914 4.621078 4.082401 5.683360 5.043249 5.178957 3.764640 6.875342 6.353638 1.078064 5.874550 4.656400 7.125797 5.641728 3.157431 4.942316 3.812673 2.717997 5.782199 4.603331 3.227127 7.755443 6.926331 0.000000 2.853001 10.064084 5.886012 5.244816 4.377206 5.710911 5.582323 4.653938 5.714815 6.615715 3.413138 6.644357 7.816555 2.147919 3.873613 7.854332 8.876520 5.947348 1.082634 3.402376 8.858671 2.160278 4.716561 4.940385 5.549355 6.797376 5.908853 8.064311 4.956416 8.152961 9.828913 6.821139 0.000000 5.617576 11.102657 4.963794 4.746510 4.492014 3.807857 5.637363 4.663026 5.773507 7.071909 3.402015 7.884714 7.806597 3.848257 2.147323 9.224531 9.159310 4.365717 3.398400 1.083482 9.759174 2.152748 3.874921 5.299828 6.349105 6.526263 7.614210 7.467753 2.479855 9.949157 9.843326 4.875591 4.300787 0.000000 4.870972 11.586088 6.217734 5.518963 4.717348 5.021862 6.404519 5.378277 6.446117 7.730689 3.889270 8.148144 8.753853 3.378534 3.398654 9.470249 10.001733 5.661025 2.145454 2.155844 10.286401 1.083631 4.362511 5.869455 6.629002 7.412396 7.587151 8.702828 4.298458 9.967319 10.844008 6.471575 2.482912 2.487583 0.000000 5.475770 10.717948 5.548768 3.134031 2.098727 2.154673 5.375716 5.290694 4.483460 6.762349 4.304299 7.198220 7.829807 4.323798 3.975919 8.562413 9.104925 3.141610 4.048991 3.658801 9.391519 3.696951 1.078574 6.280375 4.630695 5.129220 6.634878 7.800842 4.442378 9.087271 9.971834 4.170306 4.561074 3.930144 3.994593 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4709646 0.1556030 0.1363659 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= 592 RedAO= T EigKep= 1.01D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 7.97D-07 NBFU= 590 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= 609 608 608 609 609 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45167346425 -1455.45167346423 0.000000000021 -1455.45167346 2 1.450329179304e+03 -7.488517898558e+03 2.545888981190e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 4.29D-14 1.00D-09 XBig12= 3.08D+02 5.93D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.29D-14 1.00D-09 XBig12= 5.76D+01 8.34D-01. 108 vectors produced by pass 2 Test12= 4.29D-14 1.00D-09 XBig12= 4.03D-01 4.76D-02. 108 vectors produced by pass 3 Test12= 4.29D-14 1.00D-09 XBig12= 2.17D-03 2.98D-03. 108 vectors produced by pass 4 Test12= 4.29D-14 1.00D-09 XBig12= 6.59D-06 1.57D-04. 107 vectors produced by pass 5 Test12= 4.29D-14 1.00D-09 XBig12= 1.41D-08 7.88D-06. 52 vectors produced by pass 6 Test12= 4.29D-14 1.00D-09 XBig12= 2.10D-11 3.12D-07. 3 vectors produced by pass 7 Test12= 4.29D-14 1.00D-09 XBig12= 2.90D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 702 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.507 -6.131 288.005 8.411 -68.065 279.045 427.239 -10.562 314.801 10.562 -86.318 308.650 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT120803.900S Sun Jul 11 02:55:14 2021 -2.43431348e-01 3.37957099e-02 9.53346007e-02 4.07507077e+02 -6.13140721e+00 2.88005155e+02 8.41117706e+00 -6.80650189e+01 2.79044545e+02 -6.2643 -1.6199 0.0004 0.0012 0.0015 6.0448 22.6919 36.5539 40.6007 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 22.5335 36.4397 40.5792 42.5384 63.3057 83.7524 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/water/CONF2/ #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 epoxiconazole_RS CONF2 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 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2036.8854687196 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 -0.0441865792 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.263965 0.000000 4.410895 6.395088 0.000000 4.426254 7.784115 2.951990 0.000000 4.103255 8.633629 3.987410 1.362398 0.000000 5.909949 9.860932 4.257507 2.192012 2.261386 0.000000 3.651992 5.626892 1.439763 2.530077 3.465488 4.434638 0.000000 3.025058 6.453451 1.443396 3.094318 3.700961 4.554678 1.479380 0.000000 4.123451 6.343988 2.516755 1.452244 2.465128 3.604726 1.526122 2.675376 0.000000 4.210589 4.123137 2.493451 3.834903 4.750648 5.848661 1.503822 2.554424 2.506793 0.000000 2.735511 7.845007 2.518627 3.047477 3.162010 3.978423 2.655277 1.490051 3.265172 3.926435 0.000000 3.963532 3.626606 3.748204 4.485348 5.127200 6.636953 2.509493 3.401960 3.112970 1.399135 4.574533 0.000000 5.458680 3.628538 2.885148 4.799501 5.887206 6.629458 2.521303 3.400648 3.543306 1.395718 4.872823 2.415915 0.000000 1.769400 8.252785 3.775421 3.709864 3.339859 4.664305 3.511953 2.506521 3.921273 4.590327 1.396721 4.850612 5.723354 0.000000 4.025011 8.956805 2.945793 3.319595 3.431330 3.425584 3.559049 2.517415 3.968857 4.950418 1.395841 5.789291 5.710178 2.393704 0.000000 5.066569 2.364159 4.894920 5.812598 6.480125 7.969861 3.795523 4.648975 4.396745 2.424490 5.888358 1.392606 2.797272 6.128570 7.107357 0.000000 6.314679 2.363852 4.266906 6.061118 7.102092 7.964902 3.804485 4.649573 4.714194 2.422899 6.126335 2.795841 1.394707 6.846631 7.044432 2.433220 0.000000 5.508134 8.627261 3.188615 1.343840 2.210708 1.326328 3.328661 3.721338 2.515575 4.670155 3.572801 5.554802 5.366898 4.475616 3.314483 6.842192 6.690627 0.000000 2.725598 9.621369 4.942091 4.465176 3.757912 4.876081 4.801337 3.795900 4.999894 5.956003 2.437803 6.187474 7.087556 1.388998 2.791064 7.463471 8.232023 5.057273 0.000000 4.534127 10.236876 4.330195 4.135491 3.830169 3.685417 4.831339 3.796563 5.032111 6.237425 2.424503 6.951901 7.075027 2.764792 1.392690 8.291741 8.397875 4.046990 2.415761 0.000000 6.115614 1.365813 5.064005 6.451553 7.318130 8.519827 4.261087 5.123526 5.022598 2.757325 6.519448 2.382963 2.384041 6.983400 7.616170 1.385460 1.383796 7.295750 8.360574 8.899863 0.000000 4.022246 10.533933 5.158742 4.641919 3.979118 4.425403 5.340981 4.294710 5.471167 6.661972 2.805665 7.121120 7.672001 2.396930 2.413981 8.446645 8.921140 4.863593 1.394240 1.393683 9.227657 0.000000 5.091415 9.793850 4.579540 2.093828 1.320261 1.363462 4.416539 4.467686 3.495076 5.810877 3.685581 6.344955 6.823157 3.970057 3.436386 7.707709 8.110017 2.100221 4.041134 3.501019 8.459391 3.808446 0.000000 3.041335 6.058864 2.120960 4.157106 4.709009 5.627900 2.170823 1.089104 3.565968 2.654885 2.168764 3.360568 3.321780 2.884947 3.220126 4.414602 4.386523 4.798682 4.185636 4.420526 4.808809 4.807760 5.509358 0.000000 3.783052 6.215020 3.410913 2.061664 2.542667 4.218332 2.149040 3.203707 1.088640 2.748364 3.684091 2.826631 3.975533 3.968016 4.587312 4.078927 4.951179 3.328538 5.014745 5.516999 4.956204 5.699149 3.781751 3.958066 0.000000 5.161835 6.150670 2.901247 2.067384 3.238872 3.951114 2.124848 3.469978 1.091622 2.689147 4.223008 3.390130 3.391228 4.990284 4.782923 4.473124 4.474352 2.732791 6.063330 5.887890 4.891050 6.449415 4.101287 4.291298 1.764199 0.000000 3.245403 4.502640 4.081567 4.233527 4.601205 6.387184 2.710779 3.447926 3.011519 2.157035 4.324364 1.083718 3.399538 4.322072 5.611761 2.143096 3.879544 5.451768 5.573156 6.629204 3.366632 6.612836 5.884180 3.522426 2.411992 3.526161 0.000000 5.963942 4.506052 2.542404 4.803811 6.001627 6.370053 2.727084 3.443661 3.759837 2.150572 4.867519 3.397515 1.082657 5.922080 5.463701 3.879923 2.147041 5.102610 7.230751 6.855003 3.368031 7.628474 6.766007 3.455421 4.437014 3.524112 4.295139 0.000000 4.873732 8.914948 2.591316 3.417788 3.871855 3.348496 3.571964 2.712908 4.033315 4.934781 2.138496 5.979008 5.464914 3.373332 1.082893 7.250135 6.831083 3.075674 3.873913 2.154738 7.579787 3.398359 3.768212 3.428541 4.851922 4.644950 5.978633 5.026014 0.000000 5.337693 2.594996 5.859772 6.511554 7.024545 8.696344 4.674782 5.463715 5.132244 3.415128 6.582183 2.166742 3.879896 6.623930 7.867738 1.082860 3.405328 7.632348 7.895899 8.972828 2.145174 8.985280 8.303262 5.202963 4.621484 5.259481 2.492054 4.962528 8.110392 0.000000 7.315865 2.594747 4.920413 6.897790 8.012686 8.687178 4.687506 5.465747 5.605162 3.413109 6.955170 3.878513 2.168358 7.765302 7.768373 3.405468 1.082906 7.390661 9.143649 9.145909 2.143460 9.760441 8.951607 5.163070 5.933847 5.259161 4.962178 2.497638 7.443121 4.284078 0.000000 6.173000 8.425672 3.015749 2.130380 3.237107 2.152983 3.426627 3.936330 2.835914 4.621078 4.082401 5.683360 5.043249 5.178957 3.764640 6.875342 6.353638 1.078064 5.874550 4.656400 7.125797 5.641728 3.157431 4.942316 3.812673 2.717997 5.782199 4.603331 3.227127 7.755443 6.926331 0.000000 2.853001 10.064084 5.886012 5.244816 4.377206 5.710911 5.582323 4.653938 5.714815 6.615715 3.413138 6.644357 7.816555 2.147919 3.873613 7.854332 8.876520 5.947348 1.082634 3.402376 8.858671 2.160278 4.716561 4.940385 5.549355 6.797376 5.908853 8.064311 4.956416 8.152961 9.828913 6.821139 0.000000 5.617576 11.102657 4.963794 4.746510 4.492014 3.807857 5.637363 4.663026 5.773507 7.071909 3.402015 7.884714 7.806597 3.848257 2.147323 9.224531 9.159310 4.365717 3.398400 1.083482 9.759174 2.152748 3.874921 5.299828 6.349105 6.526263 7.614210 7.467753 2.479855 9.949157 9.843326 4.875591 4.300787 0.000000 4.870972 11.586088 6.217734 5.518963 4.717348 5.021862 6.404519 5.378277 6.446117 7.730689 3.889270 8.148144 8.753853 3.378534 3.398654 9.470249 10.001733 5.661025 2.145454 2.155844 10.286401 1.083631 4.362511 5.869455 6.629002 7.412396 7.587151 8.702828 4.298458 9.967319 10.844008 6.471575 2.482912 2.487583 0.000000 5.475770 10.717948 5.548768 3.134031 2.098727 2.154673 5.375716 5.290694 4.483460 6.762349 4.304299 7.198220 7.829807 4.323798 3.975919 8.562413 9.104925 3.141610 4.048991 3.658801 9.391519 3.696951 1.078574 6.280375 4.630695 5.129220 6.634878 7.800842 4.442378 9.087271 9.971834 4.170306 4.561074 3.930144 3.994593 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4709646 0.1556030 0.1363659 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= 592 RedAO= T EigKep= 1.01D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 7.97D-07 NBFU= 590 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= 609 608 608 609 609 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45167346409 -1455.45167346419 -0.000000000095 -1455.45167346 2 1.450329179317e+03 -7.488517898666e+03 2.545888981285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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. PT2128.500S Sun Jul 11 02:57:59 2021 GINC-COPERNICIO PAULAPLA 11-Jul-2021 0 Wavefunction epoxiconazole_RS CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4516735 RMSD=2.938e-10 Dipole=0.2359746,0.1159518,0.0189961 Quadrupole=-3.0193844,1.3018235,1.7175609,-5.3885286,-10.6157377,-3.8226393 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -0.7714317819 -0.0746549364 2.7469054674 0 6.1862852205 0.3647115996 0.7067276432 0 0.1948771845 1.2382856302 -1.3516829892 0 -1.0735388683 -1.4252047631 -1.4574339358 0 -2.0004945253 -2.0161127947 -0.6526306412 0 -2.9439286506 -1.3540677068 -2.59826548 0 0.7138417078 0.1372787183 -0.5826724332 0 -0.1859111948 1.1349461013 0.0367384444 0 0.3108784921 -1.2578660692 -1.0519712487 0 2.1775978611 0.2078857322 -0.2451601944 0 -1.6288577718 0.9554622831 0.3622254268 0 2.6730735663 -0.5253663866 0.8385476913 0 3.0483478048 0.9913535214 -1.0041070773 0 -2.0172199609 0.446415619 1.6035451233 0 -2.6300697926 1.3545398626 -0.5247271846 0 4.0255814782 -0.4772668452 1.1668144937 0 4.4058260138 1.0494088449 -0.6893202512 0 -1.656343833 -1.0358903988 -2.6040288071 0 -3.3524742916 0.3178867807 1.9639514354 0 -3.9748181739 1.2323243682 -0.1836965005 0 4.8586740627 0.3117635278 0.3903557167 0 -4.335994302 0.7135755077 1.0583995051 0 -3.1013228102 -1.9407994928 -1.3776090856 0 0.3159879419 1.8641043489 0.6712246155 0 0.5114424808 -1.9777950548 -0.2603814619 0 0.9429011851 -1.5095821919 -1.9056834404 0 2.0028187997 -1.1320555232 1.4361516703 0 2.6684485557 1.5625118354 -1.8417229248 0 -2.3418990848 1.7483390208 -1.4914419697 0 4.4269670171 -1.0325978239 2.0053148052 0 5.0971707303 1.6513427165 -1.2658646605 0 -1.1149181634 -0.5478788636 -3.3983368682 0 -3.6184830662 -0.0913754246 2.9303051545 0 -4.7382926534 1.5372769712 -0.8894181932 0 -5.3804793643 0.6115506349 1.3283954027 0 -4.0427513794 -2.3285678765 -1.0217016811 Gaussian 16 11-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/water/CONF2/ #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 epoxiconazole_RS CONF2 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 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2036.8854687196 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 -0.0441865792 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.263965 0.000000 4.410895 6.395088 0.000000 4.426254 7.784115 2.951990 0.000000 4.103255 8.633629 3.987410 1.362398 0.000000 5.909949 9.860932 4.257507 2.192012 2.261386 0.000000 3.651992 5.626892 1.439763 2.530077 3.465488 4.434638 0.000000 3.025058 6.453451 1.443396 3.094318 3.700961 4.554678 1.479380 0.000000 4.123451 6.343988 2.516755 1.452244 2.465128 3.604726 1.526122 2.675376 0.000000 4.210589 4.123137 2.493451 3.834903 4.750648 5.848661 1.503822 2.554424 2.506793 0.000000 2.735511 7.845007 2.518627 3.047477 3.162010 3.978423 2.655277 1.490051 3.265172 3.926435 0.000000 3.963532 3.626606 3.748204 4.485348 5.127200 6.636953 2.509493 3.401960 3.112970 1.399135 4.574533 0.000000 5.458680 3.628538 2.885148 4.799501 5.887206 6.629458 2.521303 3.400648 3.543306 1.395718 4.872823 2.415915 0.000000 1.769400 8.252785 3.775421 3.709864 3.339859 4.664305 3.511953 2.506521 3.921273 4.590327 1.396721 4.850612 5.723354 0.000000 4.025011 8.956805 2.945793 3.319595 3.431330 3.425584 3.559049 2.517415 3.968857 4.950418 1.395841 5.789291 5.710178 2.393704 0.000000 5.066569 2.364159 4.894920 5.812598 6.480125 7.969861 3.795523 4.648975 4.396745 2.424490 5.888358 1.392606 2.797272 6.128570 7.107357 0.000000 6.314679 2.363852 4.266906 6.061118 7.102092 7.964902 3.804485 4.649573 4.714194 2.422899 6.126335 2.795841 1.394707 6.846631 7.044432 2.433220 0.000000 5.508134 8.627261 3.188615 1.343840 2.210708 1.326328 3.328661 3.721338 2.515575 4.670155 3.572801 5.554802 5.366898 4.475616 3.314483 6.842192 6.690627 0.000000 2.725598 9.621369 4.942091 4.465176 3.757912 4.876081 4.801337 3.795900 4.999894 5.956003 2.437803 6.187474 7.087556 1.388998 2.791064 7.463471 8.232023 5.057273 0.000000 4.534127 10.236876 4.330195 4.135491 3.830169 3.685417 4.831339 3.796563 5.032111 6.237425 2.424503 6.951901 7.075027 2.764792 1.392690 8.291741 8.397875 4.046990 2.415761 0.000000 6.115614 1.365813 5.064005 6.451553 7.318130 8.519827 4.261087 5.123526 5.022598 2.757325 6.519448 2.382963 2.384041 6.983400 7.616170 1.385460 1.383796 7.295750 8.360574 8.899863 0.000000 4.022246 10.533933 5.158742 4.641919 3.979118 4.425403 5.340981 4.294710 5.471167 6.661972 2.805665 7.121120 7.672001 2.396930 2.413981 8.446645 8.921140 4.863593 1.394240 1.393683 9.227657 0.000000 5.091415 9.793850 4.579540 2.093828 1.320261 1.363462 4.416539 4.467686 3.495076 5.810877 3.685581 6.344955 6.823157 3.970057 3.436386 7.707709 8.110017 2.100221 4.041134 3.501019 8.459391 3.808446 0.000000 3.041335 6.058864 2.120960 4.157106 4.709009 5.627900 2.170823 1.089104 3.565968 2.654885 2.168764 3.360568 3.321780 2.884947 3.220126 4.414602 4.386523 4.798682 4.185636 4.420526 4.808809 4.807760 5.509358 0.000000 3.783052 6.215020 3.410913 2.061664 2.542667 4.218332 2.149040 3.203707 1.088640 2.748364 3.684091 2.826631 3.975533 3.968016 4.587312 4.078927 4.951179 3.328538 5.014745 5.516999 4.956204 5.699149 3.781751 3.958066 0.000000 5.161835 6.150670 2.901247 2.067384 3.238872 3.951114 2.124848 3.469978 1.091622 2.689147 4.223008 3.390130 3.391228 4.990284 4.782923 4.473124 4.474352 2.732791 6.063330 5.887890 4.891050 6.449415 4.101287 4.291298 1.764199 0.000000 3.245403 4.502640 4.081567 4.233527 4.601205 6.387184 2.710779 3.447926 3.011519 2.157035 4.324364 1.083718 3.399538 4.322072 5.611761 2.143096 3.879544 5.451768 5.573156 6.629204 3.366632 6.612836 5.884180 3.522426 2.411992 3.526161 0.000000 5.963942 4.506052 2.542404 4.803811 6.001627 6.370053 2.727084 3.443661 3.759837 2.150572 4.867519 3.397515 1.082657 5.922080 5.463701 3.879923 2.147041 5.102610 7.230751 6.855003 3.368031 7.628474 6.766007 3.455421 4.437014 3.524112 4.295139 0.000000 4.873732 8.914948 2.591316 3.417788 3.871855 3.348496 3.571964 2.712908 4.033315 4.934781 2.138496 5.979008 5.464914 3.373332 1.082893 7.250135 6.831083 3.075674 3.873913 2.154738 7.579787 3.398359 3.768212 3.428541 4.851922 4.644950 5.978633 5.026014 0.000000 5.337693 2.594996 5.859772 6.511554 7.024545 8.696344 4.674782 5.463715 5.132244 3.415128 6.582183 2.166742 3.879896 6.623930 7.867738 1.082860 3.405328 7.632348 7.895899 8.972828 2.145174 8.985280 8.303262 5.202963 4.621484 5.259481 2.492054 4.962528 8.110392 0.000000 7.315865 2.594747 4.920413 6.897790 8.012686 8.687178 4.687506 5.465747 5.605162 3.413109 6.955170 3.878513 2.168358 7.765302 7.768373 3.405468 1.082906 7.390661 9.143649 9.145909 2.143460 9.760441 8.951607 5.163070 5.933847 5.259161 4.962178 2.497638 7.443121 4.284078 0.000000 6.173000 8.425672 3.015749 2.130380 3.237107 2.152983 3.426627 3.936330 2.835914 4.621078 4.082401 5.683360 5.043249 5.178957 3.764640 6.875342 6.353638 1.078064 5.874550 4.656400 7.125797 5.641728 3.157431 4.942316 3.812673 2.717997 5.782199 4.603331 3.227127 7.755443 6.926331 0.000000 2.853001 10.064084 5.886012 5.244816 4.377206 5.710911 5.582323 4.653938 5.714815 6.615715 3.413138 6.644357 7.816555 2.147919 3.873613 7.854332 8.876520 5.947348 1.082634 3.402376 8.858671 2.160278 4.716561 4.940385 5.549355 6.797376 5.908853 8.064311 4.956416 8.152961 9.828913 6.821139 0.000000 5.617576 11.102657 4.963794 4.746510 4.492014 3.807857 5.637363 4.663026 5.773507 7.071909 3.402015 7.884714 7.806597 3.848257 2.147323 9.224531 9.159310 4.365717 3.398400 1.083482 9.759174 2.152748 3.874921 5.299828 6.349105 6.526263 7.614210 7.467753 2.479855 9.949157 9.843326 4.875591 4.300787 0.000000 4.870972 11.586088 6.217734 5.518963 4.717348 5.021862 6.404519 5.378277 6.446117 7.730689 3.889270 8.148144 8.753853 3.378534 3.398654 9.470249 10.001733 5.661025 2.145454 2.155844 10.286401 1.083631 4.362511 5.869455 6.629002 7.412396 7.587151 8.702828 4.298458 9.967319 10.844008 6.471575 2.482912 2.487583 0.000000 5.475770 10.717948 5.548768 3.134031 2.098727 2.154673 5.375716 5.290694 4.483460 6.762349 4.304299 7.198220 7.829807 4.323798 3.975919 8.562413 9.104925 3.141610 4.048991 3.658801 9.391519 3.696951 1.078574 6.280375 4.630695 5.129220 6.634878 7.800842 4.442378 9.087271 9.971834 4.170306 4.561074 3.930144 3.994593 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4709646 0.1556030 0.1363659 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= 592 RedAO= T EigKep= 1.01D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 7.97D-07 NBFU= 590 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= 609 608 608 609 609 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45167346410 -1455.45167346413 -0.000000000035 -1455.45167346 2 1.450329179317e+03 -7.488517898666e+03 2.545888981285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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 5.0823 243.95 0.0039 0.000 83 86 -0.19164 83 88 0.21354 83 89 0.12076 84 86 0.33946 85 86 0.22836 85 88 0.45235 -1455.26490393 2 Singlet-A 5.2014 238.37 0.0118 0.000 82 86 0.16935 82 87 0.10099 82 89 0.26367 82 90 0.10917 83 87 -0.15233 84 87 -0.27688 85 86 -0.13574 85 87 0.48760 3 Singlet-A 5.4270 228.46 0.1517 0.000 84 86 -0.17481 84 88 -0.14210 85 86 0.60795 85 87 0.18430 85 88 -0.15986 4 Singlet-A 5.5809 222.16 0.0085 0.000 83 87 0.12193 84 86 0.11432 84 87 0.31792 85 87 0.31711 85 88 -0.19925 85 89 0.42669 85 90 -0.11461 5 Singlet-A 5.6220 220.53 0.0097 0.000 83 87 0.12927 84 86 -0.24499 84 87 0.34806 85 87 0.29518 85 88 0.23431 85 89 -0.32718 85 90 0.11489 6 Singlet-A 5.7301 216.37 0.0165 0.000 81 88 -0.10219 83 88 0.19676 84 86 0.13395 84 88 0.45742 85 88 -0.30524 85 89 -0.30459 7 Singlet-A 5.7525 215.53 0.1399 0.000 82 87 -0.11680 83 86 -0.26316 83 88 -0.19850 84 86 -0.36496 84 87 -0.16101 84 88 0.37470 85 88 0.14997 85 89 0.18442 8 Singlet-A 5.8538 211.80 0.0210 0.000 82 87 -0.11631 83 86 0.25532 83 87 0.15154 83 88 -0.12561 84 86 0.10913 84 89 -0.34697 84 90 0.15110 85 89 0.14314 85 90 0.41640 9 Singlet-A 5.8961 210.28 0.0066 0.000 83 87 -0.30224 84 87 0.22290 84 89 0.35237 85 90 0.37478 85 91 -0.15301 10 Singlet-A 5.9056 209.95 0.0003 0.000 83 87 -0.33791 84 87 0.14601 84 91 0.25756 85 91 0.47125 85 92 -0.11864 PT55043.400S Sun Jul 11 03:59:37 2021 GINC-COPERNICIO PAULAPLA 11-Jul-2021 0 Electronic spectrum epoxiconazole_RS CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4516735 RMSD=1.790e-10 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -0.7714317819 -0.0746549364 2.7469054674 0 6.1862852205 0.3647115996 0.7067276432 0 0.1948771845 1.2382856302 -1.3516829892 0 -1.0735388683 -1.4252047631 -1.4574339358 0 -2.0004945253 -2.0161127947 -0.6526306412 0 -2.9439286506 -1.3540677068 -2.59826548 0 0.7138417078 0.1372787183 -0.5826724332 0 -0.1859111948 1.1349461013 0.0367384444 0 0.3108784921 -1.2578660692 -1.0519712487 0 2.1775978611 0.2078857322 -0.2451601944 0 -1.6288577718 0.9554622831 0.3622254268 0 2.6730735663 -0.5253663866 0.8385476913 0 3.0483478048 0.9913535214 -1.0041070773 0 -2.0172199609 0.446415619 1.6035451233 0 -2.6300697926 1.3545398626 -0.5247271846 0 4.0255814782 -0.4772668452 1.1668144937 0 4.4058260138 1.0494088449 -0.6893202512 0 -1.656343833 -1.0358903988 -2.6040288071 0 -3.3524742916 0.3178867807 1.9639514354 0 -3.9748181739 1.2323243682 -0.1836965005 0 4.8586740627 0.3117635278 0.3903557167 0 -4.335994302 0.7135755077 1.0583995051 0 -3.1013228102 -1.9407994928 -1.3776090856 0 0.3159879419 1.8641043489 0.6712246155 0 0.5114424808 -1.9777950548 -0.2603814619 0 0.9429011851 -1.5095821919 -1.9056834404 0 2.0028187997 -1.1320555232 1.4361516703 0 2.6684485557 1.5625118354 -1.8417229248 0 -2.3418990848 1.7483390208 -1.4914419697 0 4.4269670171 -1.0325978239 2.0053148052 0 5.0971707303 1.6513427165 -1.2658646605 0 -1.1149181634 -0.5478788636 -3.3983368682 0 -3.6184830662 -0.0913754246 2.9303051545 0 -4.7382926534 1.5372769712 -0.8894181932 0 -5.3804793643 0.6115506349 1.3283954027 0 -4.0427513794 -2.3285678765 -1.0217016811 Gaussian 16 11-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/water/CONF2/ #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 epoxiconazole_RS CONF2 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 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1160 A 1022 A 1022 1494 1160 85 85 2036.8854687196 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 -0.0441865792 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.263965 0.000000 4.410895 6.395088 0.000000 4.426254 7.784115 2.951990 0.000000 4.103255 8.633629 3.987410 1.362398 0.000000 5.909949 9.860932 4.257507 2.192012 2.261386 0.000000 3.651992 5.626892 1.439763 2.530077 3.465488 4.434638 0.000000 3.025058 6.453451 1.443396 3.094318 3.700961 4.554678 1.479380 0.000000 4.123451 6.343988 2.516755 1.452244 2.465128 3.604726 1.526122 2.675376 0.000000 4.210589 4.123137 2.493451 3.834903 4.750648 5.848661 1.503822 2.554424 2.506793 0.000000 2.735511 7.845007 2.518627 3.047477 3.162010 3.978423 2.655277 1.490051 3.265172 3.926435 0.000000 3.963532 3.626606 3.748204 4.485348 5.127200 6.636953 2.509493 3.401960 3.112970 1.399135 4.574533 0.000000 5.458680 3.628538 2.885148 4.799501 5.887206 6.629458 2.521303 3.400648 3.543306 1.395718 4.872823 2.415915 0.000000 1.769400 8.252785 3.775421 3.709864 3.339859 4.664305 3.511953 2.506521 3.921273 4.590327 1.396721 4.850612 5.723354 0.000000 4.025011 8.956805 2.945793 3.319595 3.431330 3.425584 3.559049 2.517415 3.968857 4.950418 1.395841 5.789291 5.710178 2.393704 0.000000 5.066569 2.364159 4.894920 5.812598 6.480125 7.969861 3.795523 4.648975 4.396745 2.424490 5.888358 1.392606 2.797272 6.128570 7.107357 0.000000 6.314679 2.363852 4.266906 6.061118 7.102092 7.964902 3.804485 4.649573 4.714194 2.422899 6.126335 2.795841 1.394707 6.846631 7.044432 2.433220 0.000000 5.508134 8.627261 3.188615 1.343840 2.210708 1.326328 3.328661 3.721338 2.515575 4.670155 3.572801 5.554802 5.366898 4.475616 3.314483 6.842192 6.690627 0.000000 2.725598 9.621369 4.942091 4.465176 3.757912 4.876081 4.801337 3.795900 4.999894 5.956003 2.437803 6.187474 7.087556 1.388998 2.791064 7.463471 8.232023 5.057273 0.000000 4.534127 10.236876 4.330195 4.135491 3.830169 3.685417 4.831339 3.796563 5.032111 6.237425 2.424503 6.951901 7.075027 2.764792 1.392690 8.291741 8.397875 4.046990 2.415761 0.000000 6.115614 1.365813 5.064005 6.451553 7.318130 8.519827 4.261087 5.123526 5.022598 2.757325 6.519448 2.382963 2.384041 6.983400 7.616170 1.385460 1.383796 7.295750 8.360574 8.899863 0.000000 4.022246 10.533933 5.158742 4.641919 3.979118 4.425403 5.340981 4.294710 5.471167 6.661972 2.805665 7.121120 7.672001 2.396930 2.413981 8.446645 8.921140 4.863593 1.394240 1.393683 9.227657 0.000000 5.091415 9.793850 4.579540 2.093828 1.320261 1.363462 4.416539 4.467686 3.495076 5.810877 3.685581 6.344955 6.823157 3.970057 3.436386 7.707709 8.110017 2.100221 4.041134 3.501019 8.459391 3.808446 0.000000 3.041335 6.058864 2.120960 4.157106 4.709009 5.627900 2.170823 1.089104 3.565968 2.654885 2.168764 3.360568 3.321780 2.884947 3.220126 4.414602 4.386523 4.798682 4.185636 4.420526 4.808809 4.807760 5.509358 0.000000 3.783052 6.215020 3.410913 2.061664 2.542667 4.218332 2.149040 3.203707 1.088640 2.748364 3.684091 2.826631 3.975533 3.968016 4.587312 4.078927 4.951179 3.328538 5.014745 5.516999 4.956204 5.699149 3.781751 3.958066 0.000000 5.161835 6.150670 2.901247 2.067384 3.238872 3.951114 2.124848 3.469978 1.091622 2.689147 4.223008 3.390130 3.391228 4.990284 4.782923 4.473124 4.474352 2.732791 6.063330 5.887890 4.891050 6.449415 4.101287 4.291298 1.764199 0.000000 3.245403 4.502640 4.081567 4.233527 4.601205 6.387184 2.710779 3.447926 3.011519 2.157035 4.324364 1.083718 3.399538 4.322072 5.611761 2.143096 3.879544 5.451768 5.573156 6.629204 3.366632 6.612836 5.884180 3.522426 2.411992 3.526161 0.000000 5.963942 4.506052 2.542404 4.803811 6.001627 6.370053 2.727084 3.443661 3.759837 2.150572 4.867519 3.397515 1.082657 5.922080 5.463701 3.879923 2.147041 5.102610 7.230751 6.855003 3.368031 7.628474 6.766007 3.455421 4.437014 3.524112 4.295139 0.000000 4.873732 8.914948 2.591316 3.417788 3.871855 3.348496 3.571964 2.712908 4.033315 4.934781 2.138496 5.979008 5.464914 3.373332 1.082893 7.250135 6.831083 3.075674 3.873913 2.154738 7.579787 3.398359 3.768212 3.428541 4.851922 4.644950 5.978633 5.026014 0.000000 5.337693 2.594996 5.859772 6.511554 7.024545 8.696344 4.674782 5.463715 5.132244 3.415128 6.582183 2.166742 3.879896 6.623930 7.867738 1.082860 3.405328 7.632348 7.895899 8.972828 2.145174 8.985280 8.303262 5.202963 4.621484 5.259481 2.492054 4.962528 8.110392 0.000000 7.315865 2.594747 4.920413 6.897790 8.012686 8.687178 4.687506 5.465747 5.605162 3.413109 6.955170 3.878513 2.168358 7.765302 7.768373 3.405468 1.082906 7.390661 9.143649 9.145909 2.143460 9.760441 8.951607 5.163070 5.933847 5.259161 4.962178 2.497638 7.443121 4.284078 0.000000 6.173000 8.425672 3.015749 2.130380 3.237107 2.152983 3.426627 3.936330 2.835914 4.621078 4.082401 5.683360 5.043249 5.178957 3.764640 6.875342 6.353638 1.078064 5.874550 4.656400 7.125797 5.641728 3.157431 4.942316 3.812673 2.717997 5.782199 4.603331 3.227127 7.755443 6.926331 0.000000 2.853001 10.064084 5.886012 5.244816 4.377206 5.710911 5.582323 4.653938 5.714815 6.615715 3.413138 6.644357 7.816555 2.147919 3.873613 7.854332 8.876520 5.947348 1.082634 3.402376 8.858671 2.160278 4.716561 4.940385 5.549355 6.797376 5.908853 8.064311 4.956416 8.152961 9.828913 6.821139 0.000000 5.617576 11.102657 4.963794 4.746510 4.492014 3.807857 5.637363 4.663026 5.773507 7.071909 3.402015 7.884714 7.806597 3.848257 2.147323 9.224531 9.159310 4.365717 3.398400 1.083482 9.759174 2.152748 3.874921 5.299828 6.349105 6.526263 7.614210 7.467753 2.479855 9.949157 9.843326 4.875591 4.300787 0.000000 4.870972 11.586088 6.217734 5.518963 4.717348 5.021862 6.404519 5.378277 6.446117 7.730689 3.889270 8.148144 8.753853 3.378534 3.398654 9.470249 10.001733 5.661025 2.145454 2.155844 10.286401 1.083631 4.362511 5.869455 6.629002 7.412396 7.587151 8.702828 4.298458 9.967319 10.844008 6.471575 2.482912 2.487583 0.000000 5.475770 10.717948 5.548768 3.134031 2.098727 2.154673 5.375716 5.290694 4.483460 6.762349 4.304299 7.198220 7.829807 4.323798 3.975919 8.562413 9.104925 3.141610 4.048991 3.658801 9.391519 3.696951 1.078574 6.280375 4.630695 5.129220 6.634878 7.800842 4.442378 9.087271 9.971834 4.170306 4.561074 3.930144 3.994593 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4709646 0.1556030 0.1363659 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= 1022 RedAO= T EigKep= 1.07D-06 NBF= 1022 NBsUse= 1018 1.00D-06 EigRej= 8.01D-07 NBFU= 1018 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= 1138 1138 1138 1138 1138 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45569746346 -1455.52420536920 -0.068507905732 -1455.52416335825 0.000042010943 -1455.52458263232 -0.000419274064 -1455.52463101320 -0.000048380886 -1455.52463599399 -0.000004980788 -1455.52463640484 -0.000000410845 -1455.52463645336 -0.000000048527 -1455.52463645818 -0.000000004822 -1455.52463645863 -0.000000000447 -1455.52463645862 0.000000000010 -1455.52463645847 0.000000000152 -1455.52463646 12 1.449970076372e+03 -7.488640737286e+03 2.546297959855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603308669 LenY= 6601961909 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. PT54962.700S Sun Jul 11 04:57:00 2021 GINC-COPERNICIO PAULAPLA 11-Jul-2021 0 Single Point epoxiconazole_RS CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.5246365 RMSD=3.832e-09 Dipole=0.2662894,0.1305445,0.0069107 Quadrupole=-2.6967974,1.1502855,1.5465119,-5.3215185,-10.4029939,-3.7028144 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -0.7714317819 -0.0746549364 2.7469054674 0 6.1862852205 0.3647115996 0.7067276432 0 0.1948771845 1.2382856302 -1.3516829892 0 -1.0735388683 -1.4252047631 -1.4574339358 0 -2.0004945253 -2.0161127947 -0.6526306412 0 -2.9439286506 -1.3540677068 -2.59826548 0 0.7138417078 0.1372787183 -0.5826724332 0 -0.1859111948 1.1349461013 0.0367384444 0 0.3108784921 -1.2578660692 -1.0519712487 0 2.1775978611 0.2078857322 -0.2451601944 0 -1.6288577718 0.9554622831 0.3622254268 0 2.6730735663 -0.5253663866 0.8385476913 0 3.0483478048 0.9913535214 -1.0041070773 0 -2.0172199609 0.446415619 1.6035451233 0 -2.6300697926 1.3545398626 -0.5247271846 0 4.0255814782 -0.4772668452 1.1668144937 0 4.4058260138 1.0494088449 -0.6893202512 0 -1.656343833 -1.0358903988 -2.6040288071 0 -3.3524742916 0.3178867807 1.9639514354 0 -3.9748181739 1.2323243682 -0.1836965005 0 4.8586740627 0.3117635278 0.3903557167 0 -4.335994302 0.7135755077 1.0583995051 0 -3.1013228102 -1.9407994928 -1.3776090856 0 0.3159879419 1.8641043489 0.6712246155 0 0.5114424808 -1.9777950548 -0.2603814619 0 0.9429011851 -1.5095821919 -1.9056834404 0 2.0028187997 -1.1320555232 1.4361516703 0 2.6684485557 1.5625118354 -1.8417229248 0 -2.3418990848 1.7483390208 -1.4914419697 0 4.4269670171 -1.0325978239 2.0053148052 0 5.0971707303 1.6513427165 -1.2658646605 0 -1.1149181634 -0.5478788636 -3.3983368682 0 -3.6184830662 -0.0913754246 2.9303051545 0 -4.7382926534 1.5372769712 -0.8894181932 0 -5.3804793643 0.6115506349 1.3283954027 0 -4.0427513794 -2.3285678765 -1.0217016811