Gaussian 16 GINC-CIBELES05 PAULAPLA Optimization difenoconazole_RS CONF142 water EM64L-G16RevC.01 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512909/Gau-1255.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512909/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF142/ #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 difenoconazole_RS CONF142 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7331 1.7321 1.3999 1.4314 1.3935 1.4162 1.3639 1.3712 1.3356 1.4384 1.3331 1.3065 1.3107 1.3463 1.5289 1.5285 1.5314 1.5116 1.0932 1.0896 1.0871 1.0896 1.095 1.3945 1.3918 1.0905 1.0911 1.0903 1.3844 1.3848 1.0805 1.3864 1.0818 1.3866 1.0816 1.0777 1.0787 1.3867 1.3886 1.3857 1.082 1.386 1.0821 1.3856 1.0811 1.386 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.2137 105.4897 120.998 121.9551 109.73 128.1813 102.2565 101.877 105.5893 108.196 110.702 110.67 111.8785 109.6824 102.7117 109.8824 109.0437 114.183 110.7547 109.9642 112.4354 108.976 107.9305 108.7507 111.2886 107.31 103.3758 108.7213 111.2153 113.3266 111.6803 108.4475 123.1096 120.1476 116.7309 109.7273 111.6996 111.2292 107.9965 107.5785 108.4666 121.7903 116.2029 121.9992 122.5983 119.3401 118.0607 119.4862 120.5876 119.9249 118.9357 119.494 121.5693 116.0937 123.6098 120.2432 110.5581 123.1034 126.3211 115.5717 121.4168 123.0098 116.8151 122.4979 120.5897 119.8777 120.1416 119.9783 119.538 121.3041 119.1568 119.4234 119.7658 120.8099 119.6941 119.5928 120.7108 119.5831 119.5457 120.8709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -23.929 -142.4492 97.3371 2.2385 124.1186 -115.2887 37.1004 153.957 -83.3992 -34.7917 -155.4778 85.1844 -148.8612 33.7942 -141.8714 41.6998 -176.8284 -0.7092 94.0654 -145.2882 -29.0585 -81.2858 39.3606 155.5902 0.8783 179.4502 176.6889 -4.7392 0.3403 -179.1971 -0.6122 -179.1274 0.1602 179.6895 61.9694 -58.8066 -176.8088 -53.2674 -174.0434 67.9544 -177.1811 62.0429 -55.9593 -167.2033 14.0966 -49.7296 131.5703 73.4748 -105.2254 19.6268 137.1314 -100.0306 -99.2857 18.2189 141.0569 135.9341 -106.5614 16.2767 174.7715 -65.4959 55.8573 -70.4629 49.2697 170.6229 54.7364 174.4691 -64.1777 0.4638 -178.4997 179.2053 0.2418 179.3028 -1.0533 0.5219 -179.8342 -179.6796 0.7257 -0.6615 179.7438 -0.8448 178.8034 179.507 -0.8448 -177.112 0.3282 2.4854 179.9256 177.6399 0.4004 -2.0007 -179.2402 -176.3696 3.0599 0.1315 179.5611 176.8532 -2.7642 0.5558 -179.0615 -0.7049 179.623 179.8646 0.1925 -0.6613 179.8887 178.9643 -0.4857 -179.6189 0.6 0.0497 -179.7314 -179.6949 0.0863 -0.2512 179.53 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2692.5340471938 44 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= 712 RedAO= T EigKep= 1.26D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.74D-07 NBFU= 709 Berny optimization. local minimum Step number 35 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00260 0.00397 0.00546 0.00841 0.01000 0.01161 0.01458 0.01608 0.01833 0.02148 0.02236 0.02239 0.02256 0.02265 0.02268 0.02273 0.02274 0.02276 0.02277 0.02279 0.02283 0.02294 0.02386 0.02603 0.02640 0.02659 0.03004 0.03938 0.03969 0.04688 0.04960 0.05045 0.05603 0.05633 0.05813 0.05878 0.06019 0.06203 0.07093 0.07927 0.09478 0.09754 0.10922 0.11239 0.11544 0.12961 0.15388 0.15501 0.15628 0.15903 0.15972 0.15997 0.16007 0.16010 0.16013 0.16034 0.16045 0.16068 0.16118 0.16569 0.19716 0.20259 0.21529 0.21945 0.22492 0.23117 0.23275 0.23804 0.24261 0.24602 0.24752 0.24942 0.24965 0.25284 0.26401 0.26976 0.28343 0.29214 0.29890 0.31154 0.32159 0.32460 0.34205 0.34448 0.34606 0.34778 0.34796 0.34864 0.34928 0.35182 0.35728 0.35762 0.35790 0.35829 0.35845 0.35859 0.35993 0.36187 0.36292 0.36909 0.38180 0.39224 0.39957 0.40788 0.42318 0.43300 0.43608 0.43693 0.44781 0.45998 0.46637 0.47592 0.47849 0.47995 0.48183 0.48675 0.49441 0.50906 0.52544 0.53840 0.55372 0.58592 0.59821 0.61232 0.65396 -7.69222704e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34461 3.33951 2.68565 2.75282 2.67515 2.71809 2.61332 2.63748 2.57478 2.74315 2.53920 2.49642 2.50665 2.57510 2.90642 2.90691 2.89169 2.86750 2.06297 2.05860 2.05323 2.05705 2.06804 2.65017 2.64185 2.06668 2.06542 2.06436 2.62519 2.62772 2.04325 2.63081 2.04454 2.63001 2.04412 2.03690 2.03871 2.62474 2.63088 2.63439 2.04627 2.63000 2.04672 2.62774 2.04528 2.63162 2.04535 1.91029 1.83889 2.07915 2.13689 1.91069 2.23224 1.79040 1.79025 1.84375 1.88493 1.92937 1.92631 1.94988 1.92695 1.78649 1.91384 1.87725 1.99112 1.94422 1.94139 1.96672 1.88675 1.89294 1.88278 1.93360 1.89954 1.79347 1.88509 1.92227 1.98323 1.95235 1.92200 2.16310 2.08479 2.03525 1.91368 1.93043 1.92875 1.89853 1.89311 1.89865 2.13236 2.01939 2.13142 2.14109 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0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 3.34460 3.33950 2.68566 2.75281 2.67513 2.71809 2.61332 2.63748 2.57479 2.74315 2.53920 2.49642 2.50665 2.57510 2.90641 2.90691 2.89170 2.86750 2.06297 2.05860 2.05323 2.05705 2.06804 2.65017 2.64185 2.06668 2.06542 2.06436 2.62519 2.62772 2.04325 2.63081 2.04454 2.63001 2.04412 2.03690 2.03871 2.62473 2.63089 2.63440 2.04627 2.62999 2.04672 2.62773 2.04528 2.63162 2.04535 1.91030 1.83890 2.07916 2.13688 1.91069 2.23224 1.79040 1.79025 1.84373 1.88492 1.92938 1.92632 1.94989 1.92695 1.78650 1.91384 1.87727 1.99112 1.94421 1.94139 1.96673 1.88674 1.89294 1.88277 1.93361 1.89953 1.79348 1.88509 1.92227 1.98322 1.95234 1.92200 2.16310 2.08480 2.03525 1.91369 1.93042 1.92875 1.89853 1.89311 1.89865 2.13236 2.01939 2.13142 2.14110 2.06535 2.07669 2.08202 2.11264 2.08852 2.07346 2.09835 2.11137 2.02121 2.15819 2.10310 1.92798 2.14185 2.21323 2.00529 2.12440 2.15344 2.05908 2.10373 2.11871 2.08493 2.09046 2.10779 2.08372 2.09487 2.10459 2.07660 2.10027 2.10630 2.07758 2.10041 2.10518 2.07985 2.07854 2.12479 -0.28208 -2.34329 1.83010 -0.12503 1.99477 -2.17499 0.60146 2.63477 -1.49733 -0.66826 -2.76931 1.41426 -2.79212 0.38908 -2.11142 1.09136 -3.07035 -0.01046 1.53367 -2.67048 -0.61357 -1.51026 0.56878 2.62569 0.01747 -3.13996 3.07166 -0.08578 0.00037 -3.12978 -0.01594 -3.14089 0.00966 3.13960 0.98294 -1.09841 3.10730 -1.02457 -3.10592 1.09980 3.09424 1.01289 -1.06458 -2.96033 0.19132 -0.91247 2.23918 1.23826 -1.89327 0.47603 2.50806 -1.58542 -1.58984 0.44218 2.63190 2.47758 -1.77358 0.41613 3.04926 -1.14025 0.96334 -1.24223 0.85144 2.95504 0.97499 3.06867 -1.11092 -0.00010 -3.13684 3.13169 -0.00504 3.13927 -0.01349 0.00701 3.13744 -3.13500 0.00563 0.00202 -3.14053 -0.00587 3.13167 -3.13622 0.00131 -3.10398 -0.00065 0.03856 -3.14130 3.10270 0.00249 -0.03480 -3.13501 -3.08035 0.06167 -0.00050 3.14152 3.08530 -0.05996 0.00702 -3.13824 -0.00573 3.14158 3.13544 -0.00044 -0.00713 -3.14108 3.13815 0.00421 -3.13696 0.00558 -0.00110 3.14144 -3.13974 0.00090 -0.00582 3.13483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000469 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.527144e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7699 1.7672 1.4212 1.4567 1.4156 1.4384 1.3829 1.3957 1.3625 1.4516 1.3437 1.321 1.3265 1.3627 1.538 1.5383 1.5302 1.5174 1.0917 1.0894 1.0865 1.0885 1.0944 1.4024 1.398 1.0936 1.093 1.0924 1.3892 1.3905 1.0812 1.3922 1.0819 1.3917 1.0817 1.0779 1.0788 1.389 1.3922 1.3941 1.0828 1.3917 1.0831 1.3905 1.0823 1.3926 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.4518 105.3605 119.1266 122.4345 109.4746 127.8981 102.5825 102.574 105.639 107.9984 110.545 110.3693 111.7201 110.4061 102.3583 109.6552 107.5586 114.083 111.3954 111.2334 112.6849 108.1028 108.4576 107.8753 110.787 108.8354 102.7584 108.0075 110.1379 113.6308 111.8612 110.1227 123.9363 119.4499 116.6114 109.6457 110.6053 110.5095 108.7778 108.4671 108.7849 122.1752 115.7028 122.1215 122.6756 118.3355 118.9858 119.2908 121.0455 119.6636 118.8005 120.227 120.9721 115.8074 123.6546 120.499 110.4654 122.719 126.8085 114.8943 121.7193 123.3829 117.977 120.5341 121.3933 119.4576 119.7743 120.768 119.3885 120.0273 120.5838 118.9803 120.3369 120.6819 119.0365 120.344 120.6181 119.1664 119.0919 121.7417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -16.1567 -134.2558 104.862 -7.1696 114.2863 -124.6236 34.459 150.9598 -85.7928 -38.2895 -158.6715 81.0298 -159.9731 22.2962 -120.9714 62.5347 -175.9204 -0.5991 87.8774 -153.0017 -35.1492 -86.5301 32.5908 150.4433 1.0008 -179.9067 175.9958 -4.9117 0.0206 -179.3236 -0.9135 -179.9599 0.5537 179.8856 56.3159 -62.9373 178.0323 -58.707 -177.9601 63.0095 177.2847 58.0315 -60.9989 -169.6148 10.9607 -52.2804 128.2951 70.9462 -108.4783 27.2789 143.7054 -90.8329 -91.0869 25.3396 150.8012 141.9584 -101.6151 23.8466 174.7067 -65.3348 55.1926 -71.1777 48.7808 169.3082 55.8608 175.8194 -63.6533 -0.0066 -179.7292 179.433 -0.2896 179.868 -0.7719 0.402 179.7621 -179.6224 0.3227 0.117 -179.9379 -0.3357 179.4313 -179.6918 0.0752 -177.8454 -0.0377 2.2088 -179.9835 177.7711 0.1422 -1.994 -179.6229 -176.4901 3.5343 -0.0278 179.9965 176.7738 -3.4361 0.4013 -179.8086 -0.3282 179.9994 179.6473 -0.0252 -0.408 -179.9699 179.8032 0.2412 -179.7353 0.3193 -0.064 179.9906 -179.8937 0.0518 -0.333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0517719225 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.487197 0.000000 4.516124 10.459925 0.000000 2.978075 11.408597 2.224851 0.000000 4.977138 5.857782 6.323025 6.353614 0.000000 4.404889 12.060320 2.863511 2.828004 7.791770 0.000000 4.471304 13.130393 3.904554 3.142002 8.546292 1.335632 0.000000 6.442680 13.862008 4.172979 4.413873 9.862833 2.173063 2.244552 0.000000 3.148342 10.341911 1.399899 1.393474 5.695361 2.466819 3.309792 4.325189 0.000000 5.015100 11.198662 1.431408 2.313871 6.865006 3.786139 4.534392 4.722667 2.308145 0.000000 3.412064 10.718677 2.373594 2.404862 6.372861 1.438419 2.426226 3.570847 1.528899 3.544646 0.000000 4.012479 11.539904 2.314886 1.416167 6.586168 3.902335 4.289288 5.107782 2.236369 1.531367 3.571997 0.000000 2.737634 9.009270 2.410125 2.421841 4.166928 3.792487 4.608354 5.782572 1.528462 3.190484 2.499573 2.985079 0.000000 6.183900 12.486630 2.409497 3.248758 8.360940 3.990225 4.599475 4.170539 3.415554 1.511623 4.267746 2.554732 4.575289 0.000000 1.733119 8.981570 3.717370 2.996130 3.607984 4.525234 5.063106 6.632629 2.570849 4.342829 3.216964 3.716623 1.394472 5.725398 0.000000 3.997863 7.919282 2.741767 3.567985 3.662634 4.721138 5.729591 6.556796 2.531821 3.499426 3.457121 3.739248 1.391804 4.902455 2.372265 0.000000 2.653099 7.939149 4.830187 4.325670 2.333622 5.831442 6.405715 7.956794 3.847295 5.418617 4.461314 4.854603 2.430415 6.875119 1.384357 2.754958 0.000000 4.497404 6.703440 4.119275 4.745499 2.424191 5.993497 6.956937 7.898201 3.825372 4.758072 4.648138 4.868738 2.435450 6.195196 2.766225 1.384777 2.404449 0.000000 3.955769 6.718681 4.985782 5.044805 1.363912 6.457877 7.238697 8.512992 4.333774 5.584999 5.050848 5.335231 2.805846 7.071021 2.393315 2.387129 1.386404 1.386623 0.000000 5.676888 12.555001 3.089914 3.702135 8.678530 1.333128 2.182509 1.310660 3.278126 3.922513 2.493394 4.447535 4.661242 3.697097 5.610339 5.335325 6.882659 6.663756 7.334947 0.000000 5.749419 14.116765 4.496264 4.055003 9.715502 2.057104 1.306478 1.346345 4.252363 4.982173 3.445016 4.954493 5.673414 4.638419 6.274019 6.680211 7.628816 7.975601 8.384455 2.063207 0.000000 6.187203 4.489300 7.016453 7.387516 1.371191 8.570308 9.445734 10.586944 6.559875 7.645415 7.146595 7.587169 5.063368 9.101303 4.730778 4.275755 3.552280 2.917401 2.380492 9.343121 10.567931 0.000000 7.325358 3.987040 8.112762 8.484330 2.349161 9.851282 10.722424 11.841934 7.736999 8.598107 8.439106 8.532543 6.239079 10.055376 5.901627 5.388306 4.677718 4.003968 3.529906 10.598976 11.836737 1.386683 0.000000 6.521442 3.989302 6.983960 7.616275 2.419539 8.341425 9.307032 10.302440 6.593085 7.822945 6.938861 7.949210 5.200191 9.201109 5.045795 4.339492 4.058354 3.136389 2.940104 9.026206 10.380656 1.388562 2.410542 0.000000 8.568406 2.699961 9.060274 9.642932 3.625151 10.814798 11.761321 12.753988 8.790172 9.607229 9.412191 9.686357 7.329678 11.017883 7.103283 6.357145 5.921319 4.992463 4.719349 11.478545 12.839318 2.399447 1.385670 2.783583 0.000000 7.891387 2.699837 8.056935 8.883390 3.669363 9.455005 10.483244 11.333035 7.796174 8.911435 8.089650 9.169767 6.462783 10.235015 6.407155 5.488348 5.443802 4.319711 4.292178 10.038134 11.506153 2.397202 2.777561 1.385969 2.410745 0.000000 8.806060 1.732134 9.023701 9.809596 4.125968 10.625969 11.642675 12.510229 8.804899 9.737068 9.246902 9.961485 7.414431 11.088561 7.308110 6.387713 6.229491 5.109907 5.013675 11.213111 12.677794 2.757167 2.392966 2.396915 1.385575 1.386032 0.000000 5.550661 10.666901 2.065201 3.164364 6.584734 4.764387 5.590930 5.719853 3.006552 1.093160 4.345308 2.174058 3.447962 2.146719 4.612628 3.362964 5.473159 4.451882 5.400007 4.858039 6.055629 7.271979 8.101352 7.517042 9.062907 8.534728 9.247630 0.000000 4.109063 10.067750 2.603265 3.325934 6.242313 2.067721 3.242460 3.934275 2.143751 3.982112 1.089569 4.317920 2.733933 4.703058 3.574203 3.301699 4.616431 4.417218 4.965758 2.708826 4.087075 6.826579 8.144776 6.427192 8.995298 7.470483 8.687404 4.622570 0.000000 2.740317 10.769660 3.325302 2.751166 6.202603 2.052715 2.540709 4.191854 2.173978 4.385105 1.087095 4.091554 2.722285 5.189806 2.940643 3.854766 4.138244 4.848472 4.954490 3.299568 3.758239 7.057409 8.377269 6.882422 9.394791 8.087376 9.256789 5.169088 1.753224 0.000000 4.607945 12.597060 3.191699 2.045300 7.550416 4.332914 4.447171 5.193754 3.156087 2.203109 4.298821 1.089588 4.023190 2.636009 4.617186 4.827578 5.764675 5.932273 6.333779 4.794530 4.940400 8.598881 9.506189 9.010119 10.687167 10.241747 11.010040 2.855251 5.142543 4.765702 0.000000 3.895061 10.984353 2.923433 2.080117 5.891485 4.773682 5.186533 6.154086 2.717994 2.187024 4.181922 1.095006 2.885298 3.412963 3.409893 3.491011 4.327153 4.386509 4.741634 5.413056 5.964763 6.938137 7.778944 7.462241 8.976098 8.696316 9.375810 2.341154 4.850343 4.570948 1.772377 0.000000 6.805511 13.073584 3.349318 3.885257 8.892417 4.983720 5.448743 5.038138 4.275726 2.141715 5.257352 2.886405 5.312887 1.090474 6.383598 5.598759 7.477180 6.806000 7.656141 4.714860 5.432461 9.662635 10.519680 9.876891 11.503609 10.909408 11.671897 2.442807 5.747112 6.119956 2.665031 3.583055 0.000000 6.034679 13.140801 2.734356 3.087144 8.826308 3.405024 3.788793 3.307847 3.443058 2.166854 4.001272 2.755877 4.817817 1.091132 5.859191 5.391596 7.122174 6.736774 7.496125 3.086279 3.677621 9.635766 10.668282 9.697797 11.669482 10.781250 11.709725 3.064870 4.574033 4.856411 2.627672 3.788954 1.764918 0.000000 6.897678 12.373302 2.652686 4.057855 8.700040 4.258808 5.047664 4.203241 3.899470 2.160400 4.572206 3.493694 5.009281 1.090300 6.280776 5.116982 7.376639 6.400315 7.422863 3.674890 4.956565 9.299831 10.254446 9.270588 11.110891 10.199828 11.074174 2.525024 4.776813 5.594404 3.708971 4.281373 1.759556 1.770021 0.000000 4.873456 8.147642 2.358739 3.832683 4.536632 4.692518 5.829989 6.278098 2.715662 3.131568 3.619867 3.810754 2.139738 4.386583 3.358486 1.080539 3.835327 2.119650 3.357061 5.038425 6.611970 4.948441 5.981391 4.871174 6.811082 5.850224 6.741825 2.869438 3.324415 4.271385 4.874038 3.727225 5.103811 4.993489 4.405928 0.000000 2.771240 8.202891 5.804626 5.021695 2.542681 6.538694 6.957365 8.685512 4.716922 6.343636 5.212769 5.611874 3.408412 7.781473 2.147265 3.836725 1.081769 3.383479 2.142126 7.677374 8.226731 3.813127 4.818635 4.436544 6.091310 5.794825 6.493127 6.437237 5.435330 4.707543 6.426104 5.045276 8.349770 7.961739 8.346196 4.917075 0.000000 5.578915 5.950377 4.706425 5.638972 2.716536 6.777798 7.827481 8.569445 4.667726 5.292162 5.481858 5.612396 3.403191 6.661370 3.847459 2.135918 3.394030 1.081565 2.159353 7.305820 8.774483 2.722930 3.610304 2.839664 4.396637 3.778319 4.453685 4.810191 5.119577 5.780679 6.670523 5.116539 7.228886 7.314917 6.733622 2.425630 4.289514 0.000000 6.166767 12.014418 2.906814 4.146447 8.547100 2.123204 3.208545 2.133668 3.443902 3.852515 2.821339 4.704325 4.685090 3.631002 5.799982 5.080723 6.975827 6.389115 7.225716 1.077699 3.119786 9.077331 10.305236 8.675088 11.092187 9.589203 10.755843 4.621863 2.667704 3.775659 5.180367 5.601149 4.686990 3.292989 3.320839 4.599035 7.860034 6.894616 0.000000 6.367017 15.137889 5.480242 4.802589 10.604838 3.096142 2.083190 2.135088 5.191308 5.822313 4.431532 5.656753 6.596555 5.368064 7.089351 7.667488 8.447845 8.949241 9.287692 3.104864 1.078695 11.509889 12.774307 11.360178 13.810321 12.509686 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3837937 0.0626364 0.0605183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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2.416971 0.000000 3.992969 6.739504 5.001811 5.072654 1.382907 6.518248 7.366941 8.558203 4.353527 5.734999 5.104643 5.396137 2.816108 7.194251 2.400074 2.394821 1.392166 1.391740 0.000000 5.810950 12.459835 3.117006 3.871725 8.705543 1.343689 2.209680 1.326465 3.345667 3.900661 2.511758 4.578375 4.697411 3.525093 5.673455 5.329969 6.932944 6.654431 7.349894 0.000000 5.992235 14.191340 4.417058 4.125169 9.855771 2.094240 1.321049 1.362684 4.278453 4.737799 3.494851 4.923560 5.739416 4.086893 6.423183 6.698768 7.789689 8.024795 8.495072 2.098434 0.000000 6.285339 4.518057 6.986809 7.402195 1.395693 8.661241 9.625090 10.617861 6.579170 7.723065 7.254523 7.577077 5.077642 9.184531 4.776917 4.249899 3.612270 2.871197 2.395688 9.345384 10.701695 0.000000 7.337092 4.025004 7.836065 8.276777 2.386623 9.762526 10.714992 11.665987 7.551617 8.396542 8.386855 8.250514 6.072963 9.877517 5.828394 5.151576 4.665979 3.774634 3.448135 10.408882 11.767806 1.388955 0.000000 6.720680 4.024009 7.149335 7.814745 2.420858 8.612904 9.676652 10.504363 6.797057 8.085553 7.230475 8.122013 5.381743 9.464798 5.212329 4.499787 4.193387 3.254509 3.044321 9.194378 10.700072 1.392201 2.425282 0.000000 8.614792 2.729789 8.749762 9.427650 3.664460 10.731770 11.767489 12.550302 8.602155 9.347889 9.383693 9.361395 7.170088 10.786446 7.053296 6.112310 5.937021 4.764048 4.657830 11.266717 12.764206 2.403549 1.394059 2.799853 0.000000 8.091609 2.730457 8.132089 9.018038 3.684917 9.689326 10.822694 11.469512 7.940350 9.061897 8.358155 9.241824 6.587881 10.401722 6.547991 5.566257 5.569201 4.356503 4.362702 10.146197 11.778763 2.403500 2.798832 1.391737 2.431134 0.000000 8.925155 1.767193 8.865119 9.741350 4.145093 10.679908 11.797521 12.441977 8.755528 9.634933 9.351643 9.793706 7.373172 11.012160 7.340796 6.271160 6.292508 4.984712 5.004243 11.128795 12.750773 2.750866 2.399049 2.399508 1.390540 1.392591 0.000000 5.815699 10.526506 2.067206 3.208133 6.896345 4.665725 5.359890 5.518519 3.093324 1.091678 4.383046 2.179939 3.664373 2.166610 4.872608 3.577142 5.761120 4.702484 5.682272 4.777930 5.779171 7.447177 7.971677 7.862887 8.844921 8.739454 9.182536 0.000000 4.053030 10.195901 2.640042 3.343653 6.256021 2.067995 3.297161 3.937283 2.140265 4.013331 1.089362 4.347072 2.715274 4.623014 3.524327 3.332098 4.586677 4.443583 4.963287 2.680874 4.135338 6.893035 8.070526 6.680568 8.953417 7.715216 8.777044 4.695089 0.000000 2.730733 11.089668 3.344501 2.721797 6.350208 2.070365 2.613244 4.228277 2.175346 4.363190 1.086523 4.088773 2.782408 4.984254 2.998417 3.959000 4.237650 4.977891 5.079876 3.310161 3.830505 7.281345 8.472015 7.284460 9.537638 8.492954 9.527284 5.225255 1.769606 0.000000 4.753433 12.368472 3.240016 2.054712 7.601150 4.389602 4.349397 5.358587 3.192127 2.204964 4.325917 1.088545 4.065665 2.665058 4.697755 4.831505 5.830412 5.942347 6.367913 5.001575 4.936011 8.562428 9.189240 9.162927 10.325732 10.296109 10.815555 2.833398 5.184086 4.734529 0.000000 4.103990 10.677314 2.856337 2.085746 5.933301 4.783739 5.136397 6.212089 2.697827 2.187763 4.177218 1.094362 2.891206 3.456155 3.511087 3.414671 4.411470 4.336536 4.758543 5.490746 5.956036 6.856196 7.419567 7.544052 8.562001 8.664331 9.107825 2.373388 4.822947 4.571348 1.789475 0.000000 6.889855 12.970526 3.376061 3.814746 9.132824 4.686997 4.884100 4.661893 4.256709 2.148132 5.116999 2.895126 5.412149 1.093641 6.501496 5.748680 7.639641 7.002816 7.851587 4.541039 4.828441 9.808261 10.391540 10.193684 11.306414 11.117151 11.628655 2.473963 5.683239 5.926915 2.670129 3.678620 0.000000 5.921829 12.975531 2.734800 2.930760 8.842139 3.031986 3.136995 3.034964 3.311248 2.159743 3.737794 2.738226 4.752951 1.092973 5.779906 5.386783 7.070116 6.750588 7.481680 2.959400 3.083212 9.605790 10.400553 9.852357 11.370075 10.862811 11.565738 3.071937 4.401102 4.506727 2.681261 3.795148 1.777691 0.000000 6.911803 12.270936 2.653146 3.979433 8.875359 3.875222 4.456087 3.674459 3.842340 2.158117 4.383889 3.490153 5.059353 1.092411 6.330969 5.235125 7.469207 6.555094 7.557970 3.351032 4.290585 9.403988 10.104854 9.553283 10.904926 10.387159 11.019884 2.535279 4.670519 5.372320 3.735450 4.306115 1.773776 1.776769 0.000000 4.914144 7.977539 2.313744 3.800946 4.572914 4.670868 5.794649 6.207289 2.695596 3.187697 3.658400 3.758167 2.135042 4.475965 3.363463 1.081242 3.849489 2.135373 3.372089 4.995085 6.551913 4.915145 5.702644 5.044058 6.503842 5.926205 6.584262 2.996653 3.381000 4.357853 4.831111 3.571913 5.226860 5.001161 4.527502 0.000000 2.795711 8.372518 5.847576 5.082064 2.548306 6.638963 7.161819 8.814581 4.751428 6.507967 5.256302 5.731609 3.423929 7.873257 2.156542 3.850167 1.081926 3.393286 2.144660 7.744941 8.433611 3.897972 4.898813 4.543318 6.204108 5.924958 6.615291 6.735143 5.396474 4.803086 6.511075 5.169032 8.514611 7.901190 8.432604 4.931382 0.000000 5.627245 5.730871 4.707833 5.650691 2.724226 6.807782 7.887954 8.543632 4.685746 5.424630 5.550426 5.624498 3.419520 6.827815 3.859811 2.148973 3.401904 1.081700 2.157888 7.282772 8.799958 2.611375 3.289689 2.897529 4.052991 3.734033 4.220377 5.051523 5.169080 5.921331 6.671596 5.040713 7.460286 7.369731 6.934451 2.459073 4.291940 0.000000 6.247539 11.806129 3.023413 4.354207 8.508448 2.129092 3.235638 2.152814 3.537582 3.977394 2.829404 4.915023 4.706928 3.716281 5.817007 5.064734 6.965422 6.345356 7.185480 1.077881 3.155513 8.998657 10.039670 8.746680 10.791650 9.590836 10.569054 4.668583 2.605027 3.761645 5.482527 5.724387 4.764399 3.448739 3.278902 4.575845 7.853301 6.842230 0.000000 6.648978 15.239352 5.372496 4.844847 10.771704 3.134581 2.099449 2.153744 5.204752 5.515592 4.484085 5.578010 6.664573 4.724015 7.261326 7.680924 8.639016 9.002415 9.418467 3.140146 1.078839 11.670207 12.726296 11.709646 13.756373 12.813556 13.778172 6.560442 5.178504 4.694045 5.400911 6.628418 5.294372 3.658888 4.988680 7.557944 9.221229 9.802269 4.168741 0.000000 7.296182 4.888356 7.969417 8.211922 2.598808 9.984651 10.849029 11.901191 7.656156 8.362974 8.625962 8.079570 6.190979 9.866128 5.872961 5.370298 4.712521 4.060186 3.631709 10.689554 11.922259 2.143705 1.082837 3.400312 2.158793 3.881530 3.388565 7.909174 8.438543 8.689330 8.943510 7.159467 10.287509 10.402717 10.186596 5.961413 4.869468 3.704225 10.395655 12.837999 0.000000 6.161969 4.885274 6.737217 7.373247 2.657226 7.901472 8.964543 9.808842 6.288391 7.807275 6.523277 7.850657 4.938078 9.127813 4.744942 4.214982 3.852403 3.171153 2.929662 8.501120 9.991687 2.149509 3.401762 1.083078 3.882843 2.154965 3.388221 7.718832 5.918668 6.518831 8.900119 7.390187 9.936039 9.417166 9.202665 4.803938 4.219934 3.075918 8.075600 11.000355 4.285794 0.000000 9.472005 2.870131 9.520920 10.193619 4.537402 11.630708 12.652252 13.416493 9.434091 10.007913 10.302188 10.014756 8.021242 11.444064 7.920670 6.943708 6.806548 5.622126 5.544278 12.148219 13.635286 3.388041 2.153824 3.882152 1.082315 3.410522 2.154281 9.425453 9.906435 10.482169 10.939729 9.161265 11.889750 12.083366 11.570112 7.283625 7.046170 4.873828 11.667957 14.617477 2.494662 4.965155 0.000000 8.619430 2.869287 8.502111 9.519549 4.567646 9.884088 11.063844 11.583744 8.348972 9.536398 8.603083 9.820920 7.086911 10.801017 7.114628 6.081686 6.234304 5.007132 5.104283 10.257999 11.968143 3.388744 3.881163 2.151840 3.409801 1.082355 2.155494 9.255212 7.854064 8.752653 10.894810 9.334337 11.575199 11.232571 10.699757 6.357187 6.608478 4.404433 9.640260 13.017816 4.963881 2.489604 4.301601 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3708500 0.0629218 0.0597611 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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2666.0144801977 44 44 44 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 -0.0514140971 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 739 A 712 A 712 1142 739 105 105 2671.2215267272 44 44 44 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 -0.0519060899 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 739 A 712 A 712 1142 739 105 105 2670.6972799989 44 44 44 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 -0.0519171659 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 739 A 712 A 712 1142 739 105 105 2672.1072500822 44 44 44 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 -0.0520168417 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 739 A 712 A 712 1142 739 105 105 2673.1951605534 44 44 44 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 -0.0520023253 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 739 A 712 A 712 1142 739 105 105 2673.9526008478 44 44 44 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 -0.0520431263 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 739 A 712 A 712 1142 739 105 105 2675.1230065443 44 44 44 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 -0.0521857967 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 739 A 712 A 712 1142 739 105 105 2675.9287535904 44 44 44 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 -0.0524471061 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 739 A 712 A 712 1142 739 105 105 2675.2671325286 44 44 44 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 -0.0524084489 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 739 A 712 A 712 1142 739 105 105 2673.9716855039 44 44 44 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 -0.0523216934 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 739 A 712 A 712 1142 739 105 105 2674.5077436153 44 44 44 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 -0.0524690837 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 739 A 712 A 712 1142 739 105 105 2674.2474109328 44 44 44 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 -0.0523839235 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 739 A 712 A 712 1142 739 105 105 2674.4035869084 44 44 44 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 -0.0524176302 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 739 A 712 A 712 1142 739 105 105 2674.3228779602 44 44 44 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 -0.0523820223 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 739 A 712 A 712 1142 739 105 105 2674.4097282008 44 44 44 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 -0.0524058657 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 739 A 712 A 712 1142 739 105 105 2674.4071968616 44 44 44 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 -0.0524123202 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 739 A 712 A 712 1142 739 105 105 2674.4981259376 44 44 44 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 -0.0524310371 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 739 A 712 A 712 1142 739 105 105 2674.4961882504 44 44 44 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 -0.0524268587 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 739 A 712 A 712 1142 739 105 105 2674.4668762630 44 44 44 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 -0.0524081505 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 739 A 712 A 712 1142 739 105 105 2674.5628184902 44 44 44 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 -0.0523946528 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 739 A 712 A 712 1142 739 105 105 2674.8439165077 44 44 44 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 -0.0523787079 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 739 A 712 A 712 1142 739 105 105 2674.5364159111 44 44 44 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 -0.0524091068 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 739 A 712 A 712 1142 739 105 105 2674.6018038958 44 44 44 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 -0.0524117475 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 739 A 712 A 712 1142 739 105 105 2682.8609855829 44 44 44 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 -0.0523061225 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 739 A 712 A 712 1142 739 105 105 2677.1001836120 44 44 44 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 -0.0520851032 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 739 A 712 A 712 1142 739 105 105 2674.9556976281 44 44 44 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 -0.0523560263 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 739 A 712 A 712 1142 739 105 105 2675.0682874507 44 44 44 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 -0.0523008854 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 739 A 712 A 712 1142 739 105 105 2674.9869074889 44 44 44 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 -0.0523554309 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 739 A 712 A 712 1142 739 105 105 2675.1660442993 44 44 44 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 -0.0524150326 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 739 A 712 A 712 1142 739 105 105 2675.1049965584 44 44 44 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 -0.0523989025 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 739 A 712 A 712 1142 739 105 105 2675.1007321146 44 44 44 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 -0.0523979289 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 739 A 712 A 712 1142 739 105 105 2675.0947293550 44 44 44 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 -0.0524060103 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 739 A 712 A 712 1142 739 105 105 2675.0834138242 44 44 44 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 -0.0524018869 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 739 A 712 A 712 1142 739 105 105 2675.0850056618 44 44 44 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 -0.0524013592 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= 712 RedAO= T EigKep= 1.31D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.97D-07 NBFU= 709 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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37335889644 -2044.62646474021 -0.253105843773 -2044.92879203611 -0.302327295900 -2044.95044489142 -0.021652855306 -2044.96116099371 -0.010716102289 -2044.96153940859 -0.000378414882 -2044.96159718065 -0.000057772059 -2044.96159979375 -0.000002613100 -2044.96160004606 -0.000000252305 -2044.96160008396 -0.000000037901 -2044.96160008603 -0.000000002072 -2044.96160008638 -0.000000000355 -2044.96160008626 0.000000000126 -2044.96160008652 -0.000000000263 -2044.96160008627 0.000000000246 -2044.96160009 15 2.039021863539e+03 -1.019335158087e+04 3.416877367301e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. 1.75323371e+00 -7.49979499e-01 1.46729201e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 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 1 1 1 1 0.007147747 0.001896909 0.014722683 -0.013066839 -0.004464017 -0.007102854 -0.002489276 -0.012033529 -0.009553958 0.010006303 0.002980816 0.012084794 -0.001352443 0.010398339 0.007411719 -0.011586897 0.000042269 -0.005807116 0.001843529 0.008819628 0.016705637 0.011458223 -0.008241317 -0.005313227 -0.013466915 -0.005671398 0.005420453 0.005582859 0.007247860 -0.007730174 -0.007581262 -0.002120040 0.003712960 0.005468033 0.011973924 -0.006940194 -0.000712169 -0.000003745 -0.000563718 0.004129684 -0.001605494 -0.001767369 -0.004214834 -0.000606860 -0.004945727 0.000149928 -0.001943370 -0.004866941 -0.001752263 0.002922710 0.003281143 -0.001363244 -0.000539575 -0.005190694 0.006956370 -0.004090929 0.000585321 -0.008994923 -0.004096298 -0.013166303 0.017036545 -0.002358586 0.007776589 -0.005931795 -0.002098424 -0.004644943 0.000126899 0.004671051 0.000477270 0.001979501 -0.004418748 0.002214886 -0.002724344 0.004237009 -0.001863058 -0.000230144 -0.005056946 0.000163709 0.006704311 0.002379464 0.003654864 -0.001421547 -0.000417188 0.000462968 0.000362124 0.000827202 -0.002159054 0.000638066 0.001521771 -0.000238666 0.000360206 -0.001262648 0.000533665 -0.001817264 -0.000921621 0.001013254 0.000750188 0.002215804 -0.000760151 -0.000724528 -0.000746050 0.002331978 -0.001646541 -0.001432894 -0.000810607 0.002124794 -0.000405140 -0.000097544 -0.000855248 0.000115714 -0.000145334 -0.001387551 0.000499658 0.000699083 -0.000845100 0.000939233 0.000089470 0.000451847 0.000133533 0.000270723 0.001418706 0.000497949 0.000550228 0.001270705 0.001010033 0.000388948 -0.001010522 0.000243215 -0.000665846 -0.000790920 -0.001039275 -0.000218866 0.017036545 0.005320403 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96760709258 -2044.96761362124 -0.000006528654 -2044.96761363974 -0.000000018504 -2044.96761368372 -0.000000043975 -2044.96761368466 -0.000000000943 -2044.96761368502 -0.000000000357 -2044.96761368511 -0.000000000093 -2044.96761368529 -0.000000000182 -2044.96761369 8 2.038169000529e+03 -1.015803838260e+04 3.399860352540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT235988.100S Thu Jul 15 16:32:53 2021 1.91526170e+00 -8.48641368e-01 1.13807964e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9676137 8.873E-9 2.578E-6 -17.2789611,10.8543659,6.4245952,14.8496736,-12.8509435,-6.3300191 C01 [X(C19H17Cl2N3O3)] -1.5055686 0.8867832 -1.6218889 0.000000302 0.000002533 -0.000002041 0.000000093 0.000002974 0.000003800 0.000003743 -0.000000713 -0.000000445 -0.000003392 -0.000007245 -0.000006604 0.000001479 0.000004907 0.000000037 -0.000002920 -0.000003854 0.000001331 0.000002568 -0.000000470 -0.000000895 -0.000005153 -0.000002065 -0.000001082 0.000000744 0.000000132 0.000005949 -0.000001881 -0.000003598 -0.000001330 0.000002123 0.000002485 -0.000001111 0.000000862 -0.000000866 -0.000002633 0.000000347 0.000000939 -0.000000982 -0.000000655 -0.000003023 -0.000002685 0.000003122 0.000003080 0.000000627 -0.000001000 0.000000112 0.000000017 0.000001296 0.000002452 -0.000000281 0.000000204 0.000000796 0.000001145 0.000004095 0.000000199 -0.000000600 0.000001765 -0.000002425 0.000002387 -0.000004637 -0.000000329 0.000001154 -0.000001542 0.000005524 -0.000001397 0.000005158 0.000001175 0.000004149 -0.000003365 0.000000895 0.000000498 -0.000002964 -0.000001584 -0.000000978 0.000002942 0.000002056 0.000005766 0.000000246 0.000007796 0.000001378 -0.000000308 -0.000002907 -0.000002000 -0.000001214 -0.000000069 0.000000928 0.000000355 -0.000000311 0.000000417 0.000001056 -0.000002978 -0.000003780 0.000001375 -0.000002288 -0.000003376 -0.000000220 -0.000005412 -0.000002158 -0.000001177 -0.000003664 -0.000001560 -0.000002198 -0.000003964 -0.000000840 -0.000001265 -0.000000792 0.000000598 0.000002211 0.000002980 -0.000000677 0.000000448 0.000000300 0.000000398 -0.000002556 -0.000002850 0.000001751 -0.000000895 -0.000002476 -0.000000847 0.000001347 0.000002509 -0.000000974 -0.000000519 0.000003646 0.000002436 0.000001234 0.000002729 0.000001240 -0.000001254 0.000003669 0.000003270 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES05 PAULAPLA Optimization difenoconazole_RS CONF142 water EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RS CONF142 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF142/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7699 1.7672 1.4212 1.4567 1.4156 1.4384 1.3829 1.3957 1.3625 1.4516 1.3437 1.321 1.3265 1.3627 1.538 1.5383 1.5302 1.5174 1.0917 1.0894 1.0865 1.0885 1.0944 1.4024 1.398 1.0936 1.093 1.0924 1.3892 1.3905 1.0812 1.3922 1.0819 1.3917 1.0817 1.0779 1.0788 1.389 1.3922 1.3941 1.0828 1.3917 1.0831 1.3905 1.0823 1.3926 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -16.1567 -134.2558 104.862 -7.1696 114.2863 -124.6236 34.459 150.9598 -85.7928 -38.2895 -158.6715 81.0298 -159.9731 22.2962 -120.9714 62.5347 -175.9204 -0.5991 87.8774 -153.0017 -35.1492 -86.5301 32.5908 150.4433 1.0008 -179.9067 175.9958 -4.9117 0.0206 -179.3236 -0.9135 -179.9599 0.5537 179.8856 56.3159 -62.9373 178.0323 -58.707 -177.9601 63.0095 177.2847 58.0315 -60.9989 -169.6148 10.9607 -52.2804 128.2951 70.9462 -108.4783 27.2789 143.7054 -90.8329 -91.0869 25.3396 150.8012 141.9584 -101.6151 23.8466 174.7067 -65.3348 55.1926 -71.1777 48.7808 169.3082 55.8608 175.8194 -63.6533 -0.0066 -179.7292 179.433 -0.2896 179.868 -0.7719 0.402 179.7621 -179.6224 0.3227 0.117 -179.9379 -0.3357 179.4313 -179.6918 0.0752 -177.8454 -0.0377 2.2088 -179.9835 177.7711 0.1422 -1.994 -179.6229 -176.4901 3.5343 -0.0278 179.9965 176.7738 -3.4361 0.4013 -179.8086 -0.3282 179.9994 179.6473 -0.0252 -0.408 -179.9699 179.8032 0.2412 -179.7353 0.3193 -0.064 179.9906 -179.8937 0.0518 -0.333 179.6126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00129 0.00278 0.00401 0.00439 0.00615 0.00805 0.00918 0.01151 0.01317 0.01466 0.01676 0.01744 0.01751 0.01794 0.01836 0.02077 0.02135 0.02358 0.02454 0.02527 0.02605 0.02644 0.02746 0.02834 0.02942 0.02989 0.03133 0.03527 0.03695 0.03934 0.04217 0.04380 0.04391 0.04508 0.05026 0.05185 0.05702 0.05905 0.06272 0.06748 0.07294 0.08544 0.09117 0.09347 0.10421 0.10528 0.10733 0.11142 0.11195 0.11220 0.11434 0.11575 0.11978 0.12011 0.12109 0.12179 0.12302 0.12314 0.14375 0.14756 0.15326 0.15470 0.16123 0.17436 0.17503 0.17660 0.18138 0.19168 0.19529 0.19565 0.20768 0.21004 0.21703 0.21995 0.22440 0.23511 0.24030 0.24366 0.24928 0.25056 0.25177 0.25543 0.27941 0.29035 0.29287 0.29966 0.30384 0.31270 0.32064 0.33269 0.33425 0.33548 0.33694 0.34224 0.34445 0.34649 0.34902 0.35318 0.35859 0.35977 0.36073 0.36205 0.36274 0.36391 0.36564 0.36636 0.36894 0.37197 0.37613 0.38394 0.39723 0.40669 0.41272 0.41799 0.43076 0.43530 0.44681 0.46384 0.46607 0.46756 0.48427 0.48760 0.51018 0.51754 0.53280 0.54911 Angle between quadratic step and forces= 71.84 degrees. 1 2 0.00011954 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34461 3.33951 2.68565 2.75282 2.67515 2.71809 2.61332 2.63748 2.57478 2.74315 2.53920 2.49642 2.50665 2.57510 2.90642 2.90691 2.89169 2.86750 2.06297 2.05860 2.05323 2.05705 2.06804 2.65017 2.64185 2.06668 2.06542 2.06436 2.62519 2.62772 2.04325 2.63081 2.04454 2.63001 2.04412 2.03690 2.03871 2.62474 2.63088 2.63439 2.04627 2.63000 2.04672 2.62774 2.04528 2.63162 2.04535 1.91029 1.83889 2.07915 2.13689 1.91069 2.23224 1.79040 1.79025 1.84375 1.88493 1.92937 1.92631 1.94988 1.92695 1.78649 1.91384 1.87725 1.99112 1.94422 1.94139 1.96672 1.88675 1.89294 1.88278 1.93360 1.89954 1.79347 1.88509 1.92227 1.98323 1.95235 1.92200 2.16310 2.08479 2.03525 1.91368 1.93043 1.92875 1.89853 1.89311 1.89865 2.13236 2.01939 2.13142 2.14109 2.06534 2.07669 2.08202 2.11264 2.08852 2.07346 2.09836 2.11136 2.02122 2.15818 2.10310 1.92798 2.14185 2.21323 2.00528 2.12440 2.15344 2.05909 2.10372 2.11871 2.08493 2.09046 2.10780 2.08372 2.09487 2.10458 2.07660 2.10028 2.10630 2.07758 2.10040 2.10518 2.07985 2.07855 2.12479 -0.28199 -2.34321 1.83019 -0.12513 1.99467 -2.17509 0.60142 2.63475 -1.49737 -0.66828 -2.76934 1.41424 -2.79206 0.38914 -2.11135 1.09144 -3.07039 -0.01046 1.53375 -2.67038 -0.61347 -1.51024 0.56882 2.62573 0.01747 -3.13996 3.07171 -0.08572 0.00036 -3.12979 -0.01594 -3.14089 0.00966 3.13960 0.98290 -1.09846 3.10725 -1.02463 -3.10599 1.09972 3.09420 1.01284 -1.06463 -2.96034 0.19130 -0.91246 2.23917 1.23825 -1.89330 0.47611 2.50813 -1.58533 -1.58977 0.44226 2.63198 2.47764 -1.77352 0.41620 3.04921 -1.14031 0.96329 -1.24229 0.85139 2.95498 0.97496 3.06863 -1.11096 -0.00011 -3.13687 3.13170 -0.00505 3.13929 -0.01347 0.00702 3.13744 -3.13500 0.00563 0.00204 -3.14051 -0.00586 3.13167 -3.13621 0.00131 -3.10399 -0.00066 0.03855 -3.14130 3.10269 0.00248 -0.03480 -3.13501 -3.08033 0.06168 -0.00049 3.14153 3.08528 -0.05997 0.00700 -3.13825 -0.00573 3.14158 3.13544 -0.00044 -0.00712 -3.14107 3.13816 0.00421 -3.13697 0.00557 -0.00112 3.14143 -3.13974 0.00090 -0.00581 3.13483 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0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00007 -0.00007 -0.00007 0.00007 0.00007 0.00007 0.00004 0.00003 0.00004 0.00000 0.00001 0.00000 -0.00011 -0.00011 -0.00001 -0.00001 0.00007 -0.00001 -0.00015 -0.00016 -0.00017 -0.00005 -0.00006 -0.00007 0.00001 -0.00000 -0.00008 -0.00009 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 0.00008 0.00008 0.00007 0.00008 0.00008 0.00007 0.00007 0.00007 0.00006 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 3.34460 3.33951 2.68566 2.75282 2.67513 2.71809 2.61332 2.63748 2.57479 2.74314 2.53920 2.49641 2.50665 2.57510 2.90641 2.90691 2.89169 2.86750 2.06297 2.05860 2.05323 2.05705 2.06804 2.65017 2.64185 2.06668 2.06542 2.06436 2.62519 2.62772 2.04325 2.63081 2.04454 2.63000 2.04412 2.03690 2.03871 2.62473 2.63089 2.63440 2.04627 2.62999 2.04672 2.62773 2.04528 2.63162 2.04535 1.91030 1.83890 2.07917 2.13688 1.91069 2.23224 1.79040 1.79025 1.84373 1.88492 1.92938 1.92632 1.94989 1.92695 1.78649 1.91383 1.87727 1.99113 1.94421 1.94139 1.96673 1.88674 1.89295 1.88277 1.93361 1.89953 1.79347 1.88509 1.92227 1.98323 1.95234 1.92201 2.16310 2.08480 2.03525 1.91369 1.93042 1.92875 1.89853 1.89311 1.89865 2.13236 2.01939 2.13142 2.14110 2.06535 2.07669 2.08202 2.11264 2.08852 2.07346 2.09835 2.11137 2.02121 2.15819 2.10310 1.92799 2.14185 2.21323 2.00529 2.12440 2.15343 2.05908 2.10373 2.11871 2.08493 2.09046 2.10779 2.08372 2.09487 2.10459 2.07660 2.10027 2.10631 2.07758 2.10041 2.10518 2.07985 2.07854 2.12479 -0.28206 -2.34327 1.83012 -0.12506 1.99474 -2.17502 0.60146 2.63477 -1.49733 -0.66828 -2.76933 1.41424 -2.79217 0.38903 -2.11136 1.09143 -3.07032 -0.01047 1.53360 -2.67054 -0.61364 -1.51029 0.56876 2.62566 0.01747 -3.13997 3.07163 -0.08581 0.00037 -3.12978 -0.01595 -3.14089 0.00966 3.13960 0.98289 -1.09846 3.10726 -1.02462 -3.10597 1.09975 3.09420 1.01285 -1.06462 -2.96033 0.19131 -0.91247 2.23917 1.23825 -1.89329 0.47606 2.50808 -1.58539 -1.58981 0.44222 2.63194 2.47761 -1.77355 0.41616 3.04929 -1.14022 0.96337 -1.24221 0.85147 2.95506 0.97503 3.06870 -1.11089 -0.00011 -3.13685 3.13169 -0.00504 3.13928 -0.01348 0.00702 3.13744 -3.13500 0.00563 0.00203 -3.14052 -0.00587 3.13166 -3.13622 0.00130 -3.10398 -0.00065 0.03856 -3.14130 3.10269 0.00248 -0.03480 -3.13501 -3.08034 0.06167 -0.00050 3.14152 3.08530 -0.05996 0.00703 -3.13824 -0.00573 3.14158 3.13543 -0.00044 -0.00713 -3.14108 3.13815 0.00420 -3.13696 0.00558 -0.00110 3.14144 -3.13974 0.00090 -0.00581 3.13483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000506 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.173435e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7699 1.7672 1.4212 1.4567 1.4156 1.4384 1.3829 1.3957 1.3625 1.4516 1.3437 1.321 1.3265 1.3627 1.538 1.5383 1.5302 1.5174 1.0917 1.0894 1.0865 1.0885 1.0944 1.4024 1.398 1.0936 1.093 1.0924 1.3892 1.3905 1.0812 1.3922 1.0819 1.3917 1.0817 1.0779 1.0788 1.389 1.3922 1.3941 1.0828 1.3917 1.0831 1.3905 1.0823 1.3926 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.4518 105.3605 119.1266 122.4345 109.4746 127.8981 102.5825 102.574 105.639 107.9984 110.545 110.3693 111.7201 110.4061 102.3583 109.6552 107.5586 114.083 111.3954 111.2334 112.6849 108.1028 108.4576 107.8753 110.787 108.8354 102.7584 108.0075 110.1379 113.6308 111.8612 110.1227 123.9363 119.4499 116.6114 109.6457 110.6053 110.5095 108.7778 108.4671 108.7849 122.1752 115.7028 122.1215 122.6756 118.3355 118.9858 119.2908 121.0455 119.6636 118.8005 120.227 120.9721 115.8074 123.6546 120.499 110.4654 122.719 126.8085 114.8943 121.7193 123.3829 117.977 120.5341 121.3933 119.4576 119.7743 120.768 119.3885 120.0273 120.5838 118.9803 120.3369 120.6819 119.0365 120.344 120.6181 119.1664 119.0919 121.7417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -16.1567 -134.2558 104.862 -7.1696 114.2863 -124.6236 34.459 150.9598 -85.7928 -38.2895 -158.6715 81.0298 -159.9731 22.2962 -120.9714 62.5347 -175.9204 -0.5991 87.8774 -153.0017 -35.1492 -86.5301 32.5908 150.4433 1.0008 -179.9067 175.9958 -4.9117 0.0206 -179.3236 -0.9135 -179.9599 0.5537 179.8856 56.3159 -62.9373 178.0323 -58.707 -177.9601 63.0095 177.2847 58.0315 -60.9989 -169.6148 10.9607 -52.2804 128.2951 70.9462 -108.4783 27.2789 143.7054 -90.8329 -91.0869 25.3396 150.8012 141.9584 -101.6151 23.8466 174.7067 -65.3348 55.1926 -71.1777 48.7808 169.3082 55.8608 175.8194 -63.6533 -0.0066 -179.7292 179.433 -0.2896 179.868 -0.7719 0.402 179.7621 -179.6224 0.3227 0.117 -179.9379 -0.3357 179.4313 -179.6918 0.0752 -177.8454 -0.0377 2.2088 -179.9835 177.7711 0.1422 -1.994 -179.6229 -176.4901 3.5343 -0.0278 179.9965 176.7738 -3.4361 0.4013 -179.8086 -0.3282 179.9994 179.6473 -0.0252 -0.408 -179.9699 179.8032 0.2412 -179.7353 0.3193 -0.064 179.9906 -179.8937 0.0518 -0.333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.0850056618 44 44 44 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 -0.0524013592 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.650219 0.000000 4.606049 10.279533 0.000000 3.085734 11.340797 2.260192 0.000000 5.021738 5.912101 6.356779 6.399805 0.000000 4.526300 12.128076 2.837066 2.901667 7.873248 0.000000 4.681412 13.305136 3.812547 3.134347 8.707363 1.362517 0.000000 6.640827 13.775358 4.147625 4.567233 9.925356 2.193486 2.262218 0.000000 3.211338 10.298360 1.421183 1.415629 5.734252 2.488920 3.304359 4.380314 0.000000 5.176850 11.049899 1.456731 2.320034 7.039595 3.683156 4.286216 4.595810 2.349614 0.000000 3.432257 10.852668 2.394998 2.425934 6.445460 1.451613 2.466823 3.603055 1.538011 3.535863 0.000000 4.192057 11.340571 2.327617 1.438352 6.666621 3.929687 4.200675 5.191952 2.269713 1.530217 3.596863 0.000000 2.782583 8.982720 2.433201 2.445819 4.196192 3.829999 4.668979 5.831024 1.538269 3.310608 2.526178 3.045093 0.000000 6.219077 12.366145 2.431387 3.169737 8.520057 3.685510 4.063156 3.824729 3.371736 1.517418 4.110017 2.557173 4.629018 0.000000 1.769892 9.045342 3.758054 3.050491 3.630715 4.599271 5.203859 6.737095 2.596483 4.488387 3.240627 3.828504 1.402410 5.785410 0.000000 4.047070 7.807232 2.737547 3.571496 3.689288 4.741094 5.764894 6.548531 2.536798 3.611884 3.507166 3.749367 1.398007 5.004738 2.382774 0.000000 2.682364 8.039198 4.865067 4.372189 2.350925 5.912836 6.569380 8.053151 3.874932 5.575667 4.504493 4.953252 2.443032 6.968787 1.389192 2.768265 0.000000 4.545628 6.594253 4.120649 4.758903 2.445935 6.029220 7.031739 7.897096 3.839162 4.890410 4.707139 4.894152 2.446838 6.328749 2.778185 1.390527 2.416971 0.000000 3.992969 6.739504 5.001811 5.072654 1.382907 6.518248 7.366941 8.558203 4.353527 5.734999 5.104643 5.396137 2.816108 7.194251 2.400074 2.394821 1.392166 1.391740 0.000000 5.810950 12.459835 3.117006 3.871725 8.705543 1.343689 2.209680 1.326465 3.345667 3.900661 2.511758 4.578375 4.697411 3.525093 5.673455 5.329969 6.932944 6.654431 7.349894 0.000000 5.992235 14.191340 4.417058 4.125169 9.855771 2.094240 1.321049 1.362684 4.278453 4.737799 3.494851 4.923560 5.739416 4.086893 6.423183 6.698768 7.789689 8.024795 8.495072 2.098434 0.000000 6.285339 4.518057 6.986809 7.402195 1.395693 8.661241 9.625090 10.617861 6.579170 7.723065 7.254523 7.577077 5.077642 9.184531 4.776917 4.249899 3.612270 2.871197 2.395688 9.345384 10.701695 0.000000 7.337092 4.025004 7.836065 8.276777 2.386623 9.762526 10.714992 11.665987 7.551617 8.396542 8.386855 8.250514 6.072963 9.877517 5.828394 5.151576 4.665979 3.774634 3.448135 10.408882 11.767806 1.388955 0.000000 6.720680 4.024009 7.149335 7.814745 2.420858 8.612904 9.676652 10.504363 6.797057 8.085553 7.230475 8.122013 5.381743 9.464798 5.212329 4.499787 4.193387 3.254509 3.044321 9.194378 10.700072 1.392201 2.425282 0.000000 8.614792 2.729789 8.749762 9.427650 3.664460 10.731770 11.767489 12.550302 8.602155 9.347889 9.383693 9.361395 7.170088 10.786446 7.053296 6.112310 5.937021 4.764048 4.657830 11.266717 12.764206 2.403549 1.394059 2.799853 0.000000 8.091609 2.730457 8.132089 9.018038 3.684917 9.689326 10.822694 11.469512 7.940350 9.061897 8.358155 9.241824 6.587881 10.401722 6.547991 5.566257 5.569201 4.356503 4.362702 10.146197 11.778763 2.403500 2.798832 1.391737 2.431134 0.000000 8.925155 1.767193 8.865119 9.741350 4.145093 10.679908 11.797521 12.441977 8.755528 9.634933 9.351643 9.793706 7.373172 11.012160 7.340796 6.271160 6.292508 4.984712 5.004243 11.128795 12.750773 2.750866 2.399049 2.399508 1.390540 1.392591 0.000000 5.815699 10.526506 2.067206 3.208133 6.896345 4.665725 5.359890 5.518519 3.093324 1.091678 4.383046 2.179939 3.664373 2.166610 4.872608 3.577142 5.761120 4.702484 5.682272 4.777930 5.779171 7.447177 7.971677 7.862887 8.844921 8.739454 9.182536 0.000000 4.053030 10.195901 2.640042 3.343653 6.256021 2.067995 3.297161 3.937283 2.140265 4.013331 1.089362 4.347072 2.715274 4.623014 3.524327 3.332098 4.586677 4.443583 4.963287 2.680874 4.135338 6.893035 8.070526 6.680568 8.953417 7.715216 8.777044 4.695089 0.000000 2.730733 11.089668 3.344501 2.721797 6.350208 2.070365 2.613244 4.228277 2.175346 4.363190 1.086523 4.088773 2.782408 4.984254 2.998417 3.959000 4.237650 4.977891 5.079876 3.310161 3.830505 7.281345 8.472015 7.284460 9.537638 8.492954 9.527284 5.225255 1.769606 0.000000 4.753433 12.368472 3.240016 2.054712 7.601150 4.389602 4.349397 5.358587 3.192127 2.204964 4.325917 1.088545 4.065665 2.665058 4.697755 4.831505 5.830412 5.942347 6.367913 5.001575 4.936011 8.562428 9.189240 9.162927 10.325732 10.296109 10.815555 2.833398 5.184086 4.734529 0.000000 4.103990 10.677314 2.856337 2.085746 5.933301 4.783739 5.136397 6.212089 2.697827 2.187763 4.177218 1.094362 2.891206 3.456155 3.511087 3.414671 4.411470 4.336536 4.758543 5.490746 5.956036 6.856196 7.419567 7.544052 8.562001 8.664331 9.107825 2.373388 4.822947 4.571348 1.789475 0.000000 6.889855 12.970526 3.376061 3.814746 9.132824 4.686997 4.884100 4.661893 4.256709 2.148132 5.116999 2.895126 5.412149 1.093641 6.501496 5.748680 7.639641 7.002816 7.851587 4.541039 4.828441 9.808261 10.391540 10.193684 11.306414 11.117151 11.628655 2.473963 5.683239 5.926915 2.670129 3.678620 0.000000 5.921829 12.975531 2.734800 2.930760 8.842139 3.031986 3.136995 3.034964 3.311248 2.159743 3.737794 2.738226 4.752951 1.092973 5.779906 5.386783 7.070116 6.750588 7.481680 2.959400 3.083212 9.605790 10.400553 9.852357 11.370075 10.862811 11.565738 3.071937 4.401102 4.506727 2.681261 3.795148 1.777691 0.000000 6.911803 12.270936 2.653146 3.979433 8.875359 3.875222 4.456087 3.674459 3.842340 2.158117 4.383889 3.490153 5.059353 1.092411 6.330969 5.235125 7.469207 6.555094 7.557970 3.351032 4.290585 9.403988 10.104854 9.553283 10.904926 10.387159 11.019884 2.535279 4.670519 5.372320 3.735450 4.306115 1.773776 1.776769 0.000000 4.914144 7.977539 2.313744 3.800946 4.572914 4.670868 5.794649 6.207289 2.695596 3.187697 3.658400 3.758167 2.135042 4.475965 3.363463 1.081242 3.849489 2.135373 3.372089 4.995085 6.551913 4.915145 5.702644 5.044058 6.503842 5.926205 6.584262 2.996653 3.381000 4.357853 4.831111 3.571913 5.226860 5.001161 4.527502 0.000000 2.795711 8.372518 5.847576 5.082064 2.548306 6.638963 7.161819 8.814581 4.751428 6.507967 5.256302 5.731609 3.423929 7.873257 2.156542 3.850167 1.081926 3.393286 2.144660 7.744941 8.433611 3.897972 4.898813 4.543318 6.204108 5.924958 6.615291 6.735143 5.396474 4.803086 6.511075 5.169032 8.514611 7.901190 8.432604 4.931382 0.000000 5.627245 5.730871 4.707833 5.650691 2.724226 6.807782 7.887954 8.543632 4.685746 5.424630 5.550426 5.624498 3.419520 6.827815 3.859811 2.148973 3.401904 1.081700 2.157888 7.282772 8.799958 2.611375 3.289689 2.897529 4.052991 3.734033 4.220377 5.051523 5.169080 5.921331 6.671596 5.040713 7.460286 7.369731 6.934451 2.459073 4.291940 0.000000 6.247539 11.806129 3.023413 4.354207 8.508448 2.129092 3.235638 2.152814 3.537582 3.977394 2.829404 4.915023 4.706928 3.716281 5.817007 5.064734 6.965422 6.345356 7.185480 1.077881 3.155513 8.998657 10.039670 8.746680 10.791650 9.590836 10.569054 4.668583 2.605027 3.761645 5.482527 5.724387 4.764399 3.448739 3.278902 4.575845 7.853301 6.842230 0.000000 6.648978 15.239352 5.372496 4.844847 10.771704 3.134581 2.099449 2.153744 5.204752 5.515592 4.484085 5.578010 6.664573 4.724015 7.261326 7.680924 8.639016 9.002415 9.418467 3.140146 1.078839 11.670207 12.726296 11.709646 13.756373 12.813556 13.778172 6.560442 5.178504 4.694045 5.400911 6.628418 5.294372 3.658888 4.988680 7.557944 9.221229 9.802269 4.168741 0.000000 7.296182 4.888356 7.969417 8.211922 2.598808 9.984651 10.849029 11.901191 7.656156 8.362974 8.625962 8.079570 6.190979 9.866128 5.872961 5.370298 4.712521 4.060186 3.631709 10.689554 11.922259 2.143705 1.082837 3.400312 2.158793 3.881530 3.388565 7.909174 8.438543 8.689330 8.943510 7.159467 10.287509 10.402717 10.186596 5.961413 4.869468 3.704225 10.395655 12.837999 0.000000 6.161969 4.885274 6.737217 7.373247 2.657226 7.901472 8.964543 9.808842 6.288391 7.807275 6.523277 7.850657 4.938078 9.127813 4.744942 4.214982 3.852403 3.171153 2.929662 8.501120 9.991687 2.149509 3.401762 1.083078 3.882843 2.154965 3.388221 7.718832 5.918668 6.518831 8.900119 7.390187 9.936039 9.417166 9.202665 4.803938 4.219934 3.075918 8.075600 11.000355 4.285794 0.000000 9.472005 2.870131 9.520920 10.193619 4.537402 11.630708 12.652252 13.416493 9.434091 10.007913 10.302188 10.014756 8.021242 11.444064 7.920670 6.943708 6.806548 5.622126 5.544278 12.148219 13.635286 3.388041 2.153824 3.882152 1.082315 3.410522 2.154281 9.425453 9.906435 10.482169 10.939729 9.161265 11.889750 12.083366 11.570112 7.283625 7.046170 4.873828 11.667957 14.617477 2.494662 4.965155 0.000000 8.619430 2.869287 8.502111 9.519549 4.567646 9.884088 11.063844 11.583744 8.348972 9.536398 8.603083 9.820920 7.086911 10.801017 7.114628 6.081686 6.234304 5.007132 5.104283 10.257999 11.968143 3.388744 3.881163 2.151840 3.409801 1.082355 2.155494 9.255212 7.854064 8.752653 10.894810 9.334337 11.575199 11.232571 10.699757 6.357187 6.608478 4.404433 9.640260 13.017816 4.963881 2.489604 4.301601 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3708500 0.0629218 0.0597611 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= 712 RedAO= T EigKep= 1.31D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.97D-07 NBFU= 709 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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96761368510 -2044.96761368517 -0.000000000065 -2044.96761369 2 2.038169000317e+03 -1.015803838769e+04 3.399860357840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13694 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.40D+02 8.04D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 6.16D+01 1.02D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.40D-01 4.52D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.04D-03 3.51D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.58D-06 2.26D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.80D-08 9.77D-06. 59 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.53D-11 2.91D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.98D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 850 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 389.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 479.567 -37.387 380.584 11.801 6.676 309.256 482.626 -44.394 419.419 14.935 8.942 329.945 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT87099.200S Thu Jul 15 18:03:43 2021 1.91526201e+00 -8.48641097e-01 1.13808005e+00 4.79567191e+02 -3.73872753e+01 3.80583907e+02 1.18012152e+01 6.67629673e+00 3.09256134e+02 0.0008 0.0014 0.0021 4.9829 6.4228 10.5201 16.6400 20.7693 31.7427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0983 20.6826 31.6216 39.3362 42.8415 60.5992 75.7904 95.1046 99.1744 117.9606 134.3464 152.8649 180.6348 187.2107 198.6210 229.1696 270.4101 279.4144 286.5688 298.9793 317.6126 334.5045 379.1956 388.0392 394.4625 405.1708 425.0471 425.9882 444.0257 462.1476 478.8034 520.0847 539.2525 596.4040 618.3524 640.8557 646.3448 667.8893 677.0753 689.8762 698.5382 717.8490 735.0552 737.8269 748.7617 806.7488 819.4090 824.4901 835.2179 841.6021 860.9576 878.6749 881.8594 892.2569 907.5119 908.7002 916.7379 940.2443 954.7178 962.8782 978.8010 981.7901 988.9781 1010.1584 1025.7121 1025.9729 1065.1039 1067.4420 1068.5679 1087.9737 1112.7378 1125.8682 1126.6200 1161.4785 1166.0372 1186.1042 1196.9274 1206.9901 1211.8013 1227.3267 1241.7149 1256.8406 1259.5707 1284.4874 1288.7184 1309.9567 1316.1905 1321.9902 1324.6618 1339.6965 1371.7883 1382.7349 1394.5528 1401.4962 1407.2173 1421.9821 1429.3656 1463.7305 1474.0295 1482.6012 1485.3316 1499.7073 1504.2128 1512.5335 1538.4975 1598.9854 1618.3170 1623.2848 1636.5825 3031.7291 3039.9756 3074.9899 3102.1629 3110.5796 3111.0102 3135.1131 3173.9111 3195.4939 3197.7871 3204.5524 3208.9629 3210.1607 3210.3832 3217.5427 3261.4381 3276.8876 6.7667 7.1066 5.4133 6.5245 5.9265 4.9906 4.8245 5.1249 4.1535 5.1330 5.9457 6.4624 6.6166 15.4630 6.7697 5.5657 6.2388 4.5796 3.3231 2.0075 2.8662 7.5511 2.8248 3.3765 4.9839 2.3772 5.1527 3.1050 4.5525 4.0247 4.5319 3.6257 5.0106 4.0120 5.7098 5.5435 5.4923 6.4911 3.4030 3.8730 6.9512 4.7889 3.5177 3.5171 4.3830 6.0205 4.1540 1.2605 2.1986 1.8649 1.8755 2.3711 1.6485 1.4585 1.4751 5.9354 6.7034 3.3390 1.5007 1.3743 1.5264 1.3519 4.1456 4.8329 5.1102 3.7451 2.1857 2.6269 3.0207 2.9407 1.6817 1.3000 2.0809 2.0161 1.4493 1.1920 2.5547 4.1485 2.3840 3.5864 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF1 #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 difenoconazole_RS CONF142 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.0850056618 44 44 44 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 -0.0524013592 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.650219 0.000000 4.606049 10.279533 0.000000 3.085734 11.340797 2.260192 0.000000 5.021738 5.912101 6.356779 6.399805 0.000000 4.526300 12.128076 2.837066 2.901667 7.873248 0.000000 4.681412 13.305136 3.812547 3.134347 8.707363 1.362517 0.000000 6.640827 13.775358 4.147625 4.567233 9.925356 2.193486 2.262218 0.000000 3.211338 10.298360 1.421183 1.415629 5.734252 2.488920 3.304359 4.380314 0.000000 5.176850 11.049899 1.456731 2.320034 7.039595 3.683156 4.286216 4.595810 2.349614 0.000000 3.432257 10.852668 2.394998 2.425934 6.445460 1.451613 2.466823 3.603055 1.538011 3.535863 0.000000 4.192057 11.340571 2.327617 1.438352 6.666621 3.929687 4.200675 5.191952 2.269713 1.530217 3.596863 0.000000 2.782583 8.982720 2.433201 2.445819 4.196192 3.829999 4.668979 5.831024 1.538269 3.310608 2.526178 3.045093 0.000000 6.219077 12.366145 2.431387 3.169737 8.520057 3.685510 4.063156 3.824729 3.371736 1.517418 4.110017 2.557173 4.629018 0.000000 1.769892 9.045342 3.758054 3.050491 3.630715 4.599271 5.203859 6.737095 2.596483 4.488387 3.240627 3.828504 1.402410 5.785410 0.000000 4.047070 7.807232 2.737547 3.571496 3.689288 4.741094 5.764894 6.548531 2.536798 3.611884 3.507166 3.749367 1.398007 5.004738 2.382774 0.000000 2.682364 8.039198 4.865067 4.372189 2.350925 5.912836 6.569380 8.053151 3.874932 5.575667 4.504493 4.953252 2.443032 6.968787 1.389192 2.768265 0.000000 4.545628 6.594253 4.120649 4.758903 2.445935 6.029220 7.031739 7.897096 3.839162 4.890410 4.707139 4.894152 2.446838 6.328749 2.778185 1.390527 2.416971 0.000000 3.992969 6.739504 5.001811 5.072654 1.382907 6.518248 7.366941 8.558203 4.353527 5.734999 5.104643 5.396137 2.816108 7.194251 2.400074 2.394821 1.392166 1.391740 0.000000 5.810950 12.459835 3.117006 3.871725 8.705543 1.343689 2.209680 1.326465 3.345667 3.900661 2.511758 4.578375 4.697411 3.525093 5.673455 5.329969 6.932944 6.654431 7.349894 0.000000 5.992235 14.191340 4.417058 4.125169 9.855771 2.094240 1.321049 1.362684 4.278453 4.737799 3.494851 4.923560 5.739416 4.086893 6.423183 6.698768 7.789689 8.024795 8.495072 2.098434 0.000000 6.285339 4.518057 6.986809 7.402195 1.395693 8.661241 9.625090 10.617861 6.579170 7.723065 7.254523 7.577077 5.077642 9.184531 4.776917 4.249899 3.612270 2.871197 2.395688 9.345384 10.701695 0.000000 7.337092 4.025004 7.836065 8.276777 2.386623 9.762526 10.714992 11.665987 7.551617 8.396542 8.386855 8.250514 6.072963 9.877517 5.828394 5.151576 4.665979 3.774634 3.448135 10.408882 11.767806 1.388955 0.000000 6.720680 4.024009 7.149335 7.814745 2.420858 8.612904 9.676652 10.504363 6.797057 8.085553 7.230475 8.122013 5.381743 9.464798 5.212329 4.499787 4.193387 3.254509 3.044321 9.194378 10.700072 1.392201 2.425282 0.000000 8.614792 2.729789 8.749762 9.427650 3.664460 10.731770 11.767489 12.550302 8.602155 9.347889 9.383693 9.361395 7.170088 10.786446 7.053296 6.112310 5.937021 4.764048 4.657830 11.266717 12.764206 2.403549 1.394059 2.799853 0.000000 8.091609 2.730457 8.132089 9.018038 3.684917 9.689326 10.822694 11.469512 7.940350 9.061897 8.358155 9.241824 6.587881 10.401722 6.547991 5.566257 5.569201 4.356503 4.362702 10.146197 11.778763 2.403500 2.798832 1.391737 2.431134 0.000000 8.925155 1.767193 8.865119 9.741350 4.145093 10.679908 11.797521 12.441977 8.755528 9.634933 9.351643 9.793706 7.373172 11.012160 7.340796 6.271160 6.292508 4.984712 5.004243 11.128795 12.750773 2.750866 2.399049 2.399508 1.390540 1.392591 0.000000 5.815699 10.526506 2.067206 3.208133 6.896345 4.665725 5.359890 5.518519 3.093324 1.091678 4.383046 2.179939 3.664373 2.166610 4.872608 3.577142 5.761120 4.702484 5.682272 4.777930 5.779171 7.447177 7.971677 7.862887 8.844921 8.739454 9.182536 0.000000 4.053030 10.195901 2.640042 3.343653 6.256021 2.067995 3.297161 3.937283 2.140265 4.013331 1.089362 4.347072 2.715274 4.623014 3.524327 3.332098 4.586677 4.443583 4.963287 2.680874 4.135338 6.893035 8.070526 6.680568 8.953417 7.715216 8.777044 4.695089 0.000000 2.730733 11.089668 3.344501 2.721797 6.350208 2.070365 2.613244 4.228277 2.175346 4.363190 1.086523 4.088773 2.782408 4.984254 2.998417 3.959000 4.237650 4.977891 5.079876 3.310161 3.830505 7.281345 8.472015 7.284460 9.537638 8.492954 9.527284 5.225255 1.769606 0.000000 4.753433 12.368472 3.240016 2.054712 7.601150 4.389602 4.349397 5.358587 3.192127 2.204964 4.325917 1.088545 4.065665 2.665058 4.697755 4.831505 5.830412 5.942347 6.367913 5.001575 4.936011 8.562428 9.189240 9.162927 10.325732 10.296109 10.815555 2.833398 5.184086 4.734529 0.000000 4.103990 10.677314 2.856337 2.085746 5.933301 4.783739 5.136397 6.212089 2.697827 2.187763 4.177218 1.094362 2.891206 3.456155 3.511087 3.414671 4.411470 4.336536 4.758543 5.490746 5.956036 6.856196 7.419567 7.544052 8.562001 8.664331 9.107825 2.373388 4.822947 4.571348 1.789475 0.000000 6.889855 12.970526 3.376061 3.814746 9.132824 4.686997 4.884100 4.661893 4.256709 2.148132 5.116999 2.895126 5.412149 1.093641 6.501496 5.748680 7.639641 7.002816 7.851587 4.541039 4.828441 9.808261 10.391540 10.193684 11.306414 11.117151 11.628655 2.473963 5.683239 5.926915 2.670129 3.678620 0.000000 5.921829 12.975531 2.734800 2.930760 8.842139 3.031986 3.136995 3.034964 3.311248 2.159743 3.737794 2.738226 4.752951 1.092973 5.779906 5.386783 7.070116 6.750588 7.481680 2.959400 3.083212 9.605790 10.400553 9.852357 11.370075 10.862811 11.565738 3.071937 4.401102 4.506727 2.681261 3.795148 1.777691 0.000000 6.911803 12.270936 2.653146 3.979433 8.875359 3.875222 4.456087 3.674459 3.842340 2.158117 4.383889 3.490153 5.059353 1.092411 6.330969 5.235125 7.469207 6.555094 7.557970 3.351032 4.290585 9.403988 10.104854 9.553283 10.904926 10.387159 11.019884 2.535279 4.670519 5.372320 3.735450 4.306115 1.773776 1.776769 0.000000 4.914144 7.977539 2.313744 3.800946 4.572914 4.670868 5.794649 6.207289 2.695596 3.187697 3.658400 3.758167 2.135042 4.475965 3.363463 1.081242 3.849489 2.135373 3.372089 4.995085 6.551913 4.915145 5.702644 5.044058 6.503842 5.926205 6.584262 2.996653 3.381000 4.357853 4.831111 3.571913 5.226860 5.001161 4.527502 0.000000 2.795711 8.372518 5.847576 5.082064 2.548306 6.638963 7.161819 8.814581 4.751428 6.507967 5.256302 5.731609 3.423929 7.873257 2.156542 3.850167 1.081926 3.393286 2.144660 7.744941 8.433611 3.897972 4.898813 4.543318 6.204108 5.924958 6.615291 6.735143 5.396474 4.803086 6.511075 5.169032 8.514611 7.901190 8.432604 4.931382 0.000000 5.627245 5.730871 4.707833 5.650691 2.724226 6.807782 7.887954 8.543632 4.685746 5.424630 5.550426 5.624498 3.419520 6.827815 3.859811 2.148973 3.401904 1.081700 2.157888 7.282772 8.799958 2.611375 3.289689 2.897529 4.052991 3.734033 4.220377 5.051523 5.169080 5.921331 6.671596 5.040713 7.460286 7.369731 6.934451 2.459073 4.291940 0.000000 6.247539 11.806129 3.023413 4.354207 8.508448 2.129092 3.235638 2.152814 3.537582 3.977394 2.829404 4.915023 4.706928 3.716281 5.817007 5.064734 6.965422 6.345356 7.185480 1.077881 3.155513 8.998657 10.039670 8.746680 10.791650 9.590836 10.569054 4.668583 2.605027 3.761645 5.482527 5.724387 4.764399 3.448739 3.278902 4.575845 7.853301 6.842230 0.000000 6.648978 15.239352 5.372496 4.844847 10.771704 3.134581 2.099449 2.153744 5.204752 5.515592 4.484085 5.578010 6.664573 4.724015 7.261326 7.680924 8.639016 9.002415 9.418467 3.140146 1.078839 11.670207 12.726296 11.709646 13.756373 12.813556 13.778172 6.560442 5.178504 4.694045 5.400911 6.628418 5.294372 3.658888 4.988680 7.557944 9.221229 9.802269 4.168741 0.000000 7.296182 4.888356 7.969417 8.211922 2.598808 9.984651 10.849029 11.901191 7.656156 8.362974 8.625962 8.079570 6.190979 9.866128 5.872961 5.370298 4.712521 4.060186 3.631709 10.689554 11.922259 2.143705 1.082837 3.400312 2.158793 3.881530 3.388565 7.909174 8.438543 8.689330 8.943510 7.159467 10.287509 10.402717 10.186596 5.961413 4.869468 3.704225 10.395655 12.837999 0.000000 6.161969 4.885274 6.737217 7.373247 2.657226 7.901472 8.964543 9.808842 6.288391 7.807275 6.523277 7.850657 4.938078 9.127813 4.744942 4.214982 3.852403 3.171153 2.929662 8.501120 9.991687 2.149509 3.401762 1.083078 3.882843 2.154965 3.388221 7.718832 5.918668 6.518831 8.900119 7.390187 9.936039 9.417166 9.202665 4.803938 4.219934 3.075918 8.075600 11.000355 4.285794 0.000000 9.472005 2.870131 9.520920 10.193619 4.537402 11.630708 12.652252 13.416493 9.434091 10.007913 10.302188 10.014756 8.021242 11.444064 7.920670 6.943708 6.806548 5.622126 5.544278 12.148219 13.635286 3.388041 2.153824 3.882152 1.082315 3.410522 2.154281 9.425453 9.906435 10.482169 10.939729 9.161265 11.889750 12.083366 11.570112 7.283625 7.046170 4.873828 11.667957 14.617477 2.494662 4.965155 0.000000 8.619430 2.869287 8.502111 9.519549 4.567646 9.884088 11.063844 11.583744 8.348972 9.536398 8.603083 9.820920 7.086911 10.801017 7.114628 6.081686 6.234304 5.007132 5.104283 10.257999 11.968143 3.388744 3.881163 2.151840 3.409801 1.082355 2.155494 9.255212 7.854064 8.752653 10.894810 9.334337 11.575199 11.232571 10.699757 6.357187 6.608478 4.404433 9.640260 13.017816 4.963881 2.489604 4.301601 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3708500 0.0629218 0.0597611 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= 712 RedAO= T EigKep= 1.31D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.97D-07 NBFU= 709 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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96761368525 -2044.96761369 1 2.038169000125e+03 -1.015803838847e+04 3.399860358816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT716.500S Thu Jul 15 18:04:32 2021 GINC-CIBELES05 PAULAPLA 15-Jul-2021 0 Wavefunction difenoconazole_RS CONF142 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9676137 RMSD=3.540e-09 Dipole=-1.505569,0.886784,-1.6218886 Quadrupole=-17.2789692,10.8543687,6.4246004,14.8496772,-12.8509435,-6.3300197 PG=C01 [X(C19H17Cl2N3O3)] 0 1.5473523744 0.9258047212 3.0178820114 0 -7.4497218778 0.3287539244 -2.6498642076 0 2.659948838 -0.7430884569 -1.1285150961 0 3.4147513729 0.5057129432 0.5975307973 0 -2.8495057966 1.8061264286 0.7572351739 0 3.8360049458 -2.3500444373 0.8922590161 0 4.9134005439 -2.0323880372 1.6634695631 0 5.4931409992 -3.5264375448 0.0668023203 0 2.4085577429 -0.420797068 0.2326207003 0 3.5592922342 0.248120532 -1.7036240255 0 2.5434594255 -1.7107908721 1.0591777418 0 3.6599819398 1.2872167148 -0.5848277284 0 0.9998279125 0.1753601126 0.3949408249 0 4.8804083373 -0.4075096804 -2.060496031 0 0.5372217939 0.7819999003 1.5716891742 0 0.1000962562 0.1136988502 -0.6732842173 0 -0.7458278498 1.3037269814 1.678637949 0 -1.1895876671 0.6282815436 -0.5992119663 0 -1.6068568599 1.2234701544 0.5876232017 0 4.2066038185 -3.2274860129 -0.0555027053 0 5.8756920819 -2.762193742 1.128166909 0 -3.8990005689 1.4238362 -0.0796475823 0 -4.5100796917 2.405919321 -0.8486021889 0 -4.3604760254 0.1103432362 -0.0805241462 0 -5.6085818002 2.0726782164 -1.6395781443 0 -5.4519279683 -0.2295540189 -0.8743346807 0 -6.0619455399 0.7581258737 -1.6435404701 0 3.0713428982 0.6615268874 -2.5883616766 0 1.775833755 -2.4060891765 0.7215089909 0 2.3934642351 -1.5089351781 2.1161960002 0 4.6477632418 1.7353362896 -0.4931344416 0 2.8999857353 2.0683015664 -0.6845252018 0 5.5205920892 0.312885025 -2.5774551503 0 5.3945566496 -0.7520739755 -1.1596536213 0 4.7174453831 -1.2621022162 -2.7211593335 0 0.4290978786 -0.3448513536 -1.5955495047 0 -1.0843722124 1.7690497012 2.5948399186 0 -1.8501705375 0.5671918749 -1.4535967581 0 3.518569544 -3.6216666764 -0.7856102837 0 6.8807084009 -2.7513247506 1.5202366949 0 -4.1293716246 3.4194154936 -0.8280226485 0 -3.8690678964 -0.6371759661 0.5300415026 0 -6.0956070098 2.8266653664 -2.2443215455 0 -5.8238260722 -1.2459379693 -0.8864536176 Gaussian 16 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF1 #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 difenoconazole_RS CONF142 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.0850056618 44 44 44 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 -0.0524013592 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.650219 0.000000 4.606049 10.279533 0.000000 3.085734 11.340797 2.260192 0.000000 5.021738 5.912101 6.356779 6.399805 0.000000 4.526300 12.128076 2.837066 2.901667 7.873248 0.000000 4.681412 13.305136 3.812547 3.134347 8.707363 1.362517 0.000000 6.640827 13.775358 4.147625 4.567233 9.925356 2.193486 2.262218 0.000000 3.211338 10.298360 1.421183 1.415629 5.734252 2.488920 3.304359 4.380314 0.000000 5.176850 11.049899 1.456731 2.320034 7.039595 3.683156 4.286216 4.595810 2.349614 0.000000 3.432257 10.852668 2.394998 2.425934 6.445460 1.451613 2.466823 3.603055 1.538011 3.535863 0.000000 4.192057 11.340571 2.327617 1.438352 6.666621 3.929687 4.200675 5.191952 2.269713 1.530217 3.596863 0.000000 2.782583 8.982720 2.433201 2.445819 4.196192 3.829999 4.668979 5.831024 1.538269 3.310608 2.526178 3.045093 0.000000 6.219077 12.366145 2.431387 3.169737 8.520057 3.685510 4.063156 3.824729 3.371736 1.517418 4.110017 2.557173 4.629018 0.000000 1.769892 9.045342 3.758054 3.050491 3.630715 4.599271 5.203859 6.737095 2.596483 4.488387 3.240627 3.828504 1.402410 5.785410 0.000000 4.047070 7.807232 2.737547 3.571496 3.689288 4.741094 5.764894 6.548531 2.536798 3.611884 3.507166 3.749367 1.398007 5.004738 2.382774 0.000000 2.682364 8.039198 4.865067 4.372189 2.350925 5.912836 6.569380 8.053151 3.874932 5.575667 4.504493 4.953252 2.443032 6.968787 1.389192 2.768265 0.000000 4.545628 6.594253 4.120649 4.758903 2.445935 6.029220 7.031739 7.897096 3.839162 4.890410 4.707139 4.894152 2.446838 6.328749 2.778185 1.390527 2.416971 0.000000 3.992969 6.739504 5.001811 5.072654 1.382907 6.518248 7.366941 8.558203 4.353527 5.734999 5.104643 5.396137 2.816108 7.194251 2.400074 2.394821 1.392166 1.391740 0.000000 5.810950 12.459835 3.117006 3.871725 8.705543 1.343689 2.209680 1.326465 3.345667 3.900661 2.511758 4.578375 4.697411 3.525093 5.673455 5.329969 6.932944 6.654431 7.349894 0.000000 5.992235 14.191340 4.417058 4.125169 9.855771 2.094240 1.321049 1.362684 4.278453 4.737799 3.494851 4.923560 5.739416 4.086893 6.423183 6.698768 7.789689 8.024795 8.495072 2.098434 0.000000 6.285339 4.518057 6.986809 7.402195 1.395693 8.661241 9.625090 10.617861 6.579170 7.723065 7.254523 7.577077 5.077642 9.184531 4.776917 4.249899 3.612270 2.871197 2.395688 9.345384 10.701695 0.000000 7.337092 4.025004 7.836065 8.276777 2.386623 9.762526 10.714992 11.665987 7.551617 8.396542 8.386855 8.250514 6.072963 9.877517 5.828394 5.151576 4.665979 3.774634 3.448135 10.408882 11.767806 1.388955 0.000000 6.720680 4.024009 7.149335 7.814745 2.420858 8.612904 9.676652 10.504363 6.797057 8.085553 7.230475 8.122013 5.381743 9.464798 5.212329 4.499787 4.193387 3.254509 3.044321 9.194378 10.700072 1.392201 2.425282 0.000000 8.614792 2.729789 8.749762 9.427650 3.664460 10.731770 11.767489 12.550302 8.602155 9.347889 9.383693 9.361395 7.170088 10.786446 7.053296 6.112310 5.937021 4.764048 4.657830 11.266717 12.764206 2.403549 1.394059 2.799853 0.000000 8.091609 2.730457 8.132089 9.018038 3.684917 9.689326 10.822694 11.469512 7.940350 9.061897 8.358155 9.241824 6.587881 10.401722 6.547991 5.566257 5.569201 4.356503 4.362702 10.146197 11.778763 2.403500 2.798832 1.391737 2.431134 0.000000 8.925155 1.767193 8.865119 9.741350 4.145093 10.679908 11.797521 12.441977 8.755528 9.634933 9.351643 9.793706 7.373172 11.012160 7.340796 6.271160 6.292508 4.984712 5.004243 11.128795 12.750773 2.750866 2.399049 2.399508 1.390540 1.392591 0.000000 5.815699 10.526506 2.067206 3.208133 6.896345 4.665725 5.359890 5.518519 3.093324 1.091678 4.383046 2.179939 3.664373 2.166610 4.872608 3.577142 5.761120 4.702484 5.682272 4.777930 5.779171 7.447177 7.971677 7.862887 8.844921 8.739454 9.182536 0.000000 4.053030 10.195901 2.640042 3.343653 6.256021 2.067995 3.297161 3.937283 2.140265 4.013331 1.089362 4.347072 2.715274 4.623014 3.524327 3.332098 4.586677 4.443583 4.963287 2.680874 4.135338 6.893035 8.070526 6.680568 8.953417 7.715216 8.777044 4.695089 0.000000 2.730733 11.089668 3.344501 2.721797 6.350208 2.070365 2.613244 4.228277 2.175346 4.363190 1.086523 4.088773 2.782408 4.984254 2.998417 3.959000 4.237650 4.977891 5.079876 3.310161 3.830505 7.281345 8.472015 7.284460 9.537638 8.492954 9.527284 5.225255 1.769606 0.000000 4.753433 12.368472 3.240016 2.054712 7.601150 4.389602 4.349397 5.358587 3.192127 2.204964 4.325917 1.088545 4.065665 2.665058 4.697755 4.831505 5.830412 5.942347 6.367913 5.001575 4.936011 8.562428 9.189240 9.162927 10.325732 10.296109 10.815555 2.833398 5.184086 4.734529 0.000000 4.103990 10.677314 2.856337 2.085746 5.933301 4.783739 5.136397 6.212089 2.697827 2.187763 4.177218 1.094362 2.891206 3.456155 3.511087 3.414671 4.411470 4.336536 4.758543 5.490746 5.956036 6.856196 7.419567 7.544052 8.562001 8.664331 9.107825 2.373388 4.822947 4.571348 1.789475 0.000000 6.889855 12.970526 3.376061 3.814746 9.132824 4.686997 4.884100 4.661893 4.256709 2.148132 5.116999 2.895126 5.412149 1.093641 6.501496 5.748680 7.639641 7.002816 7.851587 4.541039 4.828441 9.808261 10.391540 10.193684 11.306414 11.117151 11.628655 2.473963 5.683239 5.926915 2.670129 3.678620 0.000000 5.921829 12.975531 2.734800 2.930760 8.842139 3.031986 3.136995 3.034964 3.311248 2.159743 3.737794 2.738226 4.752951 1.092973 5.779906 5.386783 7.070116 6.750588 7.481680 2.959400 3.083212 9.605790 10.400553 9.852357 11.370075 10.862811 11.565738 3.071937 4.401102 4.506727 2.681261 3.795148 1.777691 0.000000 6.911803 12.270936 2.653146 3.979433 8.875359 3.875222 4.456087 3.674459 3.842340 2.158117 4.383889 3.490153 5.059353 1.092411 6.330969 5.235125 7.469207 6.555094 7.557970 3.351032 4.290585 9.403988 10.104854 9.553283 10.904926 10.387159 11.019884 2.535279 4.670519 5.372320 3.735450 4.306115 1.773776 1.776769 0.000000 4.914144 7.977539 2.313744 3.800946 4.572914 4.670868 5.794649 6.207289 2.695596 3.187697 3.658400 3.758167 2.135042 4.475965 3.363463 1.081242 3.849489 2.135373 3.372089 4.995085 6.551913 4.915145 5.702644 5.044058 6.503842 5.926205 6.584262 2.996653 3.381000 4.357853 4.831111 3.571913 5.226860 5.001161 4.527502 0.000000 2.795711 8.372518 5.847576 5.082064 2.548306 6.638963 7.161819 8.814581 4.751428 6.507967 5.256302 5.731609 3.423929 7.873257 2.156542 3.850167 1.081926 3.393286 2.144660 7.744941 8.433611 3.897972 4.898813 4.543318 6.204108 5.924958 6.615291 6.735143 5.396474 4.803086 6.511075 5.169032 8.514611 7.901190 8.432604 4.931382 0.000000 5.627245 5.730871 4.707833 5.650691 2.724226 6.807782 7.887954 8.543632 4.685746 5.424630 5.550426 5.624498 3.419520 6.827815 3.859811 2.148973 3.401904 1.081700 2.157888 7.282772 8.799958 2.611375 3.289689 2.897529 4.052991 3.734033 4.220377 5.051523 5.169080 5.921331 6.671596 5.040713 7.460286 7.369731 6.934451 2.459073 4.291940 0.000000 6.247539 11.806129 3.023413 4.354207 8.508448 2.129092 3.235638 2.152814 3.537582 3.977394 2.829404 4.915023 4.706928 3.716281 5.817007 5.064734 6.965422 6.345356 7.185480 1.077881 3.155513 8.998657 10.039670 8.746680 10.791650 9.590836 10.569054 4.668583 2.605027 3.761645 5.482527 5.724387 4.764399 3.448739 3.278902 4.575845 7.853301 6.842230 0.000000 6.648978 15.239352 5.372496 4.844847 10.771704 3.134581 2.099449 2.153744 5.204752 5.515592 4.484085 5.578010 6.664573 4.724015 7.261326 7.680924 8.639016 9.002415 9.418467 3.140146 1.078839 11.670207 12.726296 11.709646 13.756373 12.813556 13.778172 6.560442 5.178504 4.694045 5.400911 6.628418 5.294372 3.658888 4.988680 7.557944 9.221229 9.802269 4.168741 0.000000 7.296182 4.888356 7.969417 8.211922 2.598808 9.984651 10.849029 11.901191 7.656156 8.362974 8.625962 8.079570 6.190979 9.866128 5.872961 5.370298 4.712521 4.060186 3.631709 10.689554 11.922259 2.143705 1.082837 3.400312 2.158793 3.881530 3.388565 7.909174 8.438543 8.689330 8.943510 7.159467 10.287509 10.402717 10.186596 5.961413 4.869468 3.704225 10.395655 12.837999 0.000000 6.161969 4.885274 6.737217 7.373247 2.657226 7.901472 8.964543 9.808842 6.288391 7.807275 6.523277 7.850657 4.938078 9.127813 4.744942 4.214982 3.852403 3.171153 2.929662 8.501120 9.991687 2.149509 3.401762 1.083078 3.882843 2.154965 3.388221 7.718832 5.918668 6.518831 8.900119 7.390187 9.936039 9.417166 9.202665 4.803938 4.219934 3.075918 8.075600 11.000355 4.285794 0.000000 9.472005 2.870131 9.520920 10.193619 4.537402 11.630708 12.652252 13.416493 9.434091 10.007913 10.302188 10.014756 8.021242 11.444064 7.920670 6.943708 6.806548 5.622126 5.544278 12.148219 13.635286 3.388041 2.153824 3.882152 1.082315 3.410522 2.154281 9.425453 9.906435 10.482169 10.939729 9.161265 11.889750 12.083366 11.570112 7.283625 7.046170 4.873828 11.667957 14.617477 2.494662 4.965155 0.000000 8.619430 2.869287 8.502111 9.519549 4.567646 9.884088 11.063844 11.583744 8.348972 9.536398 8.603083 9.820920 7.086911 10.801017 7.114628 6.081686 6.234304 5.007132 5.104283 10.257999 11.968143 3.388744 3.881163 2.151840 3.409801 1.082355 2.155494 9.255212 7.854064 8.752653 10.894810 9.334337 11.575199 11.232571 10.699757 6.357187 6.608478 4.404433 9.640260 13.017816 4.963881 2.489604 4.301601 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3708500 0.0629218 0.0597611 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= 712 RedAO= T EigKep= 1.31D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.97D-07 NBFU= 709 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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96761368525 -2044.96761369 1 2.038169000125e+03 -1.015803838847e+04 3.399860358816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7068 263.42 0.0391 0.000 103 107 -0.15153 105 106 0.66208 -2044.79464372 2 Singlet-A 4.9798 248.97 0.2947 0.000 104 106 0.15525 105 107 0.64768 105 108 -0.10259 105 109 0.11645 3 Singlet-A 5.0340 246.30 0.0595 0.000 101 107 -0.18011 103 107 0.16365 103 109 -0.13284 104 106 -0.22885 105 107 0.21151 105 108 0.51225 105 109 -0.13244 4 Singlet-A 5.3046 233.73 0.0513 0.000 103 106 -0.19629 104 106 0.48261 105 107 -0.10695 105 108 0.39132 105 109 0.17423 5 Singlet-A 5.3892 230.06 0.0099 0.000 104 106 -0.28562 104 107 0.26233 105 109 0.55932 6 Singlet-A 5.5382 223.87 0.1011 0.000 101 107 0.16966 101 109 0.11595 103 107 0.35306 103 108 -0.14957 104 107 0.10153 104 108 0.47254 104 109 -0.12185 105 106 0.18453 105 108 -0.11661 7 Singlet-A 5.5950 221.60 0.1543 0.000 103 106 0.53610 104 106 0.19062 104 107 0.36904 8 Singlet-A 5.6961 217.66 0.0316 0.000 101 106 -0.11778 103 106 -0.17191 104 107 0.22746 104 110 0.11870 105 109 -0.19916 105 110 0.48486 105 112 -0.26807 9 Singlet-A 5.7644 215.09 0.0259 0.000 101 106 -0.20918 103 106 -0.19771 103 108 -0.18869 104 107 0.32211 104 109 0.16182 105 109 -0.11164 105 110 -0.27737 105 111 -0.26451 105 112 0.16743 105 113 0.12726 10 Singlet-A 5.7770 214.62 0.0146 0.000 103 106 -0.13727 103 108 -0.14626 104 107 0.14976 104 111 -0.10222 104 113 0.12384 105 111 0.54658 105 112 0.19023 105 113 -0.13750 PT37995.500S Thu Jul 15 18:44:15 2021 GINC-CIBELES05 PAULAPLA 15-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF142 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9676137 RMSD=4.461e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.5473523744 0.9258047212 3.0178820114 0 -7.4497218778 0.3287539244 -2.6498642076 0 2.659948838 -0.7430884569 -1.1285150961 0 3.4147513729 0.5057129432 0.5975307973 0 -2.8495057966 1.8061264286 0.7572351739 0 3.8360049458 -2.3500444373 0.8922590161 0 4.9134005439 -2.0323880372 1.6634695631 0 5.4931409992 -3.5264375448 0.0668023203 0 2.4085577429 -0.420797068 0.2326207003 0 3.5592922342 0.248120532 -1.7036240255 0 2.5434594255 -1.7107908721 1.0591777418 0 3.6599819398 1.2872167148 -0.5848277284 0 0.9998279125 0.1753601126 0.3949408249 0 4.8804083373 -0.4075096804 -2.060496031 0 0.5372217939 0.7819999003 1.5716891742 0 0.1000962562 0.1136988502 -0.6732842173 0 -0.7458278498 1.3037269814 1.678637949 0 -1.1895876671 0.6282815436 -0.5992119663 0 -1.6068568599 1.2234701544 0.5876232017 0 4.2066038185 -3.2274860129 -0.0555027053 0 5.8756920819 -2.762193742 1.128166909 0 -3.8990005689 1.4238362 -0.0796475823 0 -4.5100796917 2.405919321 -0.8486021889 0 -4.3604760254 0.1103432362 -0.0805241462 0 -5.6085818002 2.0726782164 -1.6395781443 0 -5.4519279683 -0.2295540189 -0.8743346807 0 -6.0619455399 0.7581258737 -1.6435404701 0 3.0713428982 0.6615268874 -2.5883616766 0 1.775833755 -2.4060891765 0.7215089909 0 2.3934642351 -1.5089351781 2.1161960002 0 4.6477632418 1.7353362896 -0.4931344416 0 2.8999857353 2.0683015664 -0.6845252018 0 5.5205920892 0.312885025 -2.5774551503 0 5.3945566496 -0.7520739755 -1.1596536213 0 4.7174453831 -1.2621022162 -2.7211593335 0 0.4290978786 -0.3448513536 -1.5955495047 0 -1.0843722124 1.7690497012 2.5948399186 0 -1.8501705375 0.5671918749 -1.4535967581 0 3.518569544 -3.6216666764 -0.7856102837 0 6.8807084009 -2.7513247506 1.5202366949 0 -4.1293716246 3.4194154936 -0.8280226485 0 -3.8690678964 -0.6371759661 0.5300415026 0 -6.0956070098 2.8266653664 -2.2443215455 0 -5.8238260722 -1.2459379693 -0.8864536176 Gaussian 16 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF1 #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 difenoconazole_RS CONF142 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1384 A 1222 A 1222 1787 1384 105 105 2675.0850056618 44 44 44 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 -0.0524013592 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.650219 0.000000 4.606049 10.279533 0.000000 3.085734 11.340797 2.260192 0.000000 5.021738 5.912101 6.356779 6.399805 0.000000 4.526300 12.128076 2.837066 2.901667 7.873248 0.000000 4.681412 13.305136 3.812547 3.134347 8.707363 1.362517 0.000000 6.640827 13.775358 4.147625 4.567233 9.925356 2.193486 2.262218 0.000000 3.211338 10.298360 1.421183 1.415629 5.734252 2.488920 3.304359 4.380314 0.000000 5.176850 11.049899 1.456731 2.320034 7.039595 3.683156 4.286216 4.595810 2.349614 0.000000 3.432257 10.852668 2.394998 2.425934 6.445460 1.451613 2.466823 3.603055 1.538011 3.535863 0.000000 4.192057 11.340571 2.327617 1.438352 6.666621 3.929687 4.200675 5.191952 2.269713 1.530217 3.596863 0.000000 2.782583 8.982720 2.433201 2.445819 4.196192 3.829999 4.668979 5.831024 1.538269 3.310608 2.526178 3.045093 0.000000 6.219077 12.366145 2.431387 3.169737 8.520057 3.685510 4.063156 3.824729 3.371736 1.517418 4.110017 2.557173 4.629018 0.000000 1.769892 9.045342 3.758054 3.050491 3.630715 4.599271 5.203859 6.737095 2.596483 4.488387 3.240627 3.828504 1.402410 5.785410 0.000000 4.047070 7.807232 2.737547 3.571496 3.689288 4.741094 5.764894 6.548531 2.536798 3.611884 3.507166 3.749367 1.398007 5.004738 2.382774 0.000000 2.682364 8.039198 4.865067 4.372189 2.350925 5.912836 6.569380 8.053151 3.874932 5.575667 4.504493 4.953252 2.443032 6.968787 1.389192 2.768265 0.000000 4.545628 6.594253 4.120649 4.758903 2.445935 6.029220 7.031739 7.897096 3.839162 4.890410 4.707139 4.894152 2.446838 6.328749 2.778185 1.390527 2.416971 0.000000 3.992969 6.739504 5.001811 5.072654 1.382907 6.518248 7.366941 8.558203 4.353527 5.734999 5.104643 5.396137 2.816108 7.194251 2.400074 2.394821 1.392166 1.391740 0.000000 5.810950 12.459835 3.117006 3.871725 8.705543 1.343689 2.209680 1.326465 3.345667 3.900661 2.511758 4.578375 4.697411 3.525093 5.673455 5.329969 6.932944 6.654431 7.349894 0.000000 5.992235 14.191340 4.417058 4.125169 9.855771 2.094240 1.321049 1.362684 4.278453 4.737799 3.494851 4.923560 5.739416 4.086893 6.423183 6.698768 7.789689 8.024795 8.495072 2.098434 0.000000 6.285339 4.518057 6.986809 7.402195 1.395693 8.661241 9.625090 10.617861 6.579170 7.723065 7.254523 7.577077 5.077642 9.184531 4.776917 4.249899 3.612270 2.871197 2.395688 9.345384 10.701695 0.000000 7.337092 4.025004 7.836065 8.276777 2.386623 9.762526 10.714992 11.665987 7.551617 8.396542 8.386855 8.250514 6.072963 9.877517 5.828394 5.151576 4.665979 3.774634 3.448135 10.408882 11.767806 1.388955 0.000000 6.720680 4.024009 7.149335 7.814745 2.420858 8.612904 9.676652 10.504363 6.797057 8.085553 7.230475 8.122013 5.381743 9.464798 5.212329 4.499787 4.193387 3.254509 3.044321 9.194378 10.700072 1.392201 2.425282 0.000000 8.614792 2.729789 8.749762 9.427650 3.664460 10.731770 11.767489 12.550302 8.602155 9.347889 9.383693 9.361395 7.170088 10.786446 7.053296 6.112310 5.937021 4.764048 4.657830 11.266717 12.764206 2.403549 1.394059 2.799853 0.000000 8.091609 2.730457 8.132089 9.018038 3.684917 9.689326 10.822694 11.469512 7.940350 9.061897 8.358155 9.241824 6.587881 10.401722 6.547991 5.566257 5.569201 4.356503 4.362702 10.146197 11.778763 2.403500 2.798832 1.391737 2.431134 0.000000 8.925155 1.767193 8.865119 9.741350 4.145093 10.679908 11.797521 12.441977 8.755528 9.634933 9.351643 9.793706 7.373172 11.012160 7.340796 6.271160 6.292508 4.984712 5.004243 11.128795 12.750773 2.750866 2.399049 2.399508 1.390540 1.392591 0.000000 5.815699 10.526506 2.067206 3.208133 6.896345 4.665725 5.359890 5.518519 3.093324 1.091678 4.383046 2.179939 3.664373 2.166610 4.872608 3.577142 5.761120 4.702484 5.682272 4.777930 5.779171 7.447177 7.971677 7.862887 8.844921 8.739454 9.182536 0.000000 4.053030 10.195901 2.640042 3.343653 6.256021 2.067995 3.297161 3.937283 2.140265 4.013331 1.089362 4.347072 2.715274 4.623014 3.524327 3.332098 4.586677 4.443583 4.963287 2.680874 4.135338 6.893035 8.070526 6.680568 8.953417 7.715216 8.777044 4.695089 0.000000 2.730733 11.089668 3.344501 2.721797 6.350208 2.070365 2.613244 4.228277 2.175346 4.363190 1.086523 4.088773 2.782408 4.984254 2.998417 3.959000 4.237650 4.977891 5.079876 3.310161 3.830505 7.281345 8.472015 7.284460 9.537638 8.492954 9.527284 5.225255 1.769606 0.000000 4.753433 12.368472 3.240016 2.054712 7.601150 4.389602 4.349397 5.358587 3.192127 2.204964 4.325917 1.088545 4.065665 2.665058 4.697755 4.831505 5.830412 5.942347 6.367913 5.001575 4.936011 8.562428 9.189240 9.162927 10.325732 10.296109 10.815555 2.833398 5.184086 4.734529 0.000000 4.103990 10.677314 2.856337 2.085746 5.933301 4.783739 5.136397 6.212089 2.697827 2.187763 4.177218 1.094362 2.891206 3.456155 3.511087 3.414671 4.411470 4.336536 4.758543 5.490746 5.956036 6.856196 7.419567 7.544052 8.562001 8.664331 9.107825 2.373388 4.822947 4.571348 1.789475 0.000000 6.889855 12.970526 3.376061 3.814746 9.132824 4.686997 4.884100 4.661893 4.256709 2.148132 5.116999 2.895126 5.412149 1.093641 6.501496 5.748680 7.639641 7.002816 7.851587 4.541039 4.828441 9.808261 10.391540 10.193684 11.306414 11.117151 11.628655 2.473963 5.683239 5.926915 2.670129 3.678620 0.000000 5.921829 12.975531 2.734800 2.930760 8.842139 3.031986 3.136995 3.034964 3.311248 2.159743 3.737794 2.738226 4.752951 1.092973 5.779906 5.386783 7.070116 6.750588 7.481680 2.959400 3.083212 9.605790 10.400553 9.852357 11.370075 10.862811 11.565738 3.071937 4.401102 4.506727 2.681261 3.795148 1.777691 0.000000 6.911803 12.270936 2.653146 3.979433 8.875359 3.875222 4.456087 3.674459 3.842340 2.158117 4.383889 3.490153 5.059353 1.092411 6.330969 5.235125 7.469207 6.555094 7.557970 3.351032 4.290585 9.403988 10.104854 9.553283 10.904926 10.387159 11.019884 2.535279 4.670519 5.372320 3.735450 4.306115 1.773776 1.776769 0.000000 4.914144 7.977539 2.313744 3.800946 4.572914 4.670868 5.794649 6.207289 2.695596 3.187697 3.658400 3.758167 2.135042 4.475965 3.363463 1.081242 3.849489 2.135373 3.372089 4.995085 6.551913 4.915145 5.702644 5.044058 6.503842 5.926205 6.584262 2.996653 3.381000 4.357853 4.831111 3.571913 5.226860 5.001161 4.527502 0.000000 2.795711 8.372518 5.847576 5.082064 2.548306 6.638963 7.161819 8.814581 4.751428 6.507967 5.256302 5.731609 3.423929 7.873257 2.156542 3.850167 1.081926 3.393286 2.144660 7.744941 8.433611 3.897972 4.898813 4.543318 6.204108 5.924958 6.615291 6.735143 5.396474 4.803086 6.511075 5.169032 8.514611 7.901190 8.432604 4.931382 0.000000 5.627245 5.730871 4.707833 5.650691 2.724226 6.807782 7.887954 8.543632 4.685746 5.424630 5.550426 5.624498 3.419520 6.827815 3.859811 2.148973 3.401904 1.081700 2.157888 7.282772 8.799958 2.611375 3.289689 2.897529 4.052991 3.734033 4.220377 5.051523 5.169080 5.921331 6.671596 5.040713 7.460286 7.369731 6.934451 2.459073 4.291940 0.000000 6.247539 11.806129 3.023413 4.354207 8.508448 2.129092 3.235638 2.152814 3.537582 3.977394 2.829404 4.915023 4.706928 3.716281 5.817007 5.064734 6.965422 6.345356 7.185480 1.077881 3.155513 8.998657 10.039670 8.746680 10.791650 9.590836 10.569054 4.668583 2.605027 3.761645 5.482527 5.724387 4.764399 3.448739 3.278902 4.575845 7.853301 6.842230 0.000000 6.648978 15.239352 5.372496 4.844847 10.771704 3.134581 2.099449 2.153744 5.204752 5.515592 4.484085 5.578010 6.664573 4.724015 7.261326 7.680924 8.639016 9.002415 9.418467 3.140146 1.078839 11.670207 12.726296 11.709646 13.756373 12.813556 13.778172 6.560442 5.178504 4.694045 5.400911 6.628418 5.294372 3.658888 4.988680 7.557944 9.221229 9.802269 4.168741 0.000000 7.296182 4.888356 7.969417 8.211922 2.598808 9.984651 10.849029 11.901191 7.656156 8.362974 8.625962 8.079570 6.190979 9.866128 5.872961 5.370298 4.712521 4.060186 3.631709 10.689554 11.922259 2.143705 1.082837 3.400312 2.158793 3.881530 3.388565 7.909174 8.438543 8.689330 8.943510 7.159467 10.287509 10.402717 10.186596 5.961413 4.869468 3.704225 10.395655 12.837999 0.000000 6.161969 4.885274 6.737217 7.373247 2.657226 7.901472 8.964543 9.808842 6.288391 7.807275 6.523277 7.850657 4.938078 9.127813 4.744942 4.214982 3.852403 3.171153 2.929662 8.501120 9.991687 2.149509 3.401762 1.083078 3.882843 2.154965 3.388221 7.718832 5.918668 6.518831 8.900119 7.390187 9.936039 9.417166 9.202665 4.803938 4.219934 3.075918 8.075600 11.000355 4.285794 0.000000 9.472005 2.870131 9.520920 10.193619 4.537402 11.630708 12.652252 13.416493 9.434091 10.007913 10.302188 10.014756 8.021242 11.444064 7.920670 6.943708 6.806548 5.622126 5.544278 12.148219 13.635286 3.388041 2.153824 3.882152 1.082315 3.410522 2.154281 9.425453 9.906435 10.482169 10.939729 9.161265 11.889750 12.083366 11.570112 7.283625 7.046170 4.873828 11.667957 14.617477 2.494662 4.965155 0.000000 8.619430 2.869287 8.502111 9.519549 4.567646 9.884088 11.063844 11.583744 8.348972 9.536398 8.603083 9.820920 7.086911 10.801017 7.114628 6.081686 6.234304 5.007132 5.104283 10.257999 11.968143 3.388744 3.881163 2.151840 3.409801 1.082355 2.155494 9.255212 7.854064 8.752653 10.894810 9.334337 11.575199 11.232571 10.699757 6.357187 6.608478 4.404433 9.640260 13.017816 4.963881 2.489604 4.301601 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3708500 0.0629218 0.0597611 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= 1222 RedAO= T EigKep= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.61D-07 NBFU= 1217 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= 1335 1335 1335 1335 1335 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97249958928 -2045.05508318871 -0.082583599427 -2045.05502993716 0.000053251552 -2045.05561007627 -0.000580139116 -2045.05565642493 -0.000046348659 -2045.05566266997 -0.000006245044 -2045.05566321974 -0.000000549770 -2045.05566324988 -0.000000030140 -2045.05566325523 -0.000000005349 -2045.05566325530 -0.000000000069 -2045.05566325561 -0.000000000309 -2045.05566325559 0.000000000023 -2045.05566326 12 2.037755125096e+03 -1.015817258054e+04 3.400320376339e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT30142.200S Thu Jul 15 19:15:43 2021 GINC-CIBELES05 PAULAPLA 15-Jul-2021 0 Single Point difenoconazole_RSCONF142 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0556633 RMSD=4.166e-09 Dipole=-1.4899399,0.8837036,-1.5589716 Quadrupole=-17.4473359,11.0481008,6.3992351,14.416195,-12.9508631,-6.0496519 PG=C01 [X(C19H17Cl2N3O3)] 0 1.5473523744 0.9258047212 3.0178820114 0 -7.4497218778 0.3287539244 -2.6498642076 0 2.659948838 -0.7430884569 -1.1285150961 0 3.4147513729 0.5057129432 0.5975307973 0 -2.8495057966 1.8061264286 0.7572351739 0 3.8360049458 -2.3500444373 0.8922590161 0 4.9134005439 -2.0323880372 1.6634695631 0 5.4931409992 -3.5264375448 0.0668023203 0 2.4085577429 -0.420797068 0.2326207003 0 3.5592922342 0.248120532 -1.7036240255 0 2.5434594255 -1.7107908721 1.0591777418 0 3.6599819398 1.2872167148 -0.5848277284 0 0.9998279125 0.1753601126 0.3949408249 0 4.8804083373 -0.4075096804 -2.060496031 0 0.5372217939 0.7819999003 1.5716891742 0 0.1000962562 0.1136988502 -0.6732842173 0 -0.7458278498 1.3037269814 1.678637949 0 -1.1895876671 0.6282815436 -0.5992119663 0 -1.6068568599 1.2234701544 0.5876232017 0 4.2066038185 -3.2274860129 -0.0555027053 0 5.8756920819 -2.762193742 1.128166909 0 -3.8990005689 1.4238362 -0.0796475823 0 -4.5100796917 2.405919321 -0.8486021889 0 -4.3604760254 0.1103432362 -0.0805241462 0 -5.6085818002 2.0726782164 -1.6395781443 0 -5.4519279683 -0.2295540189 -0.8743346807 0 -6.0619455399 0.7581258737 -1.6435404701 0 3.0713428982 0.6615268874 -2.5883616766 0 1.775833755 -2.4060891765 0.7215089909 0 2.3934642351 -1.5089351781 2.1161960002 0 4.6477632418 1.7353362896 -0.4931344416 0 2.8999857353 2.0683015664 -0.6845252018 0 5.5205920892 0.312885025 -2.5774551503 0 5.3945566496 -0.7520739755 -1.1596536213 0 4.7174453831 -1.2621022162 -2.7211593335 0 0.4290978786 -0.3448513536 -1.5955495047 0 -1.0843722124 1.7690497012 2.5948399186 0 -1.8501705375 0.5671918749 -1.4535967581 0 3.518569544 -3.6216666764 -0.7856102837 0 6.8807084009 -2.7513247506 1.5202366949 0 -4.1293716246 3.4194154936 -0.8280226485 0 -3.8690678964 -0.6371759661 0.5300415026 0 -6.0956070098 2.8266653664 -2.2443215455 0 -5.8238260722 -1.2459379693 -0.8864536176