Gaussian 16 GINC-CIBELES19 PAULAPLA Optimization difenoconazole_RR CONF55 water EM64L-G16RevC.01 6-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-2508605/Gau-20461.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508605/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF55/o #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_RR CONF55 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 1.7334 1.7321 1.3967 1.4242 1.4034 1.4195 1.3639 1.3707 1.3364 1.4383 1.3341 1.3069 1.3099 1.3467 1.5365 1.5249 1.5196 1.5156 1.0909 1.0885 1.0882 1.0947 1.0904 1.394 1.3923 1.09 1.0904 1.0911 1.3848 1.3847 1.0802 1.3861 1.0818 1.3868 1.0817 1.0778 1.0786 1.387 1.3885 1.3854 1.082 1.3861 1.0821 1.3856 1.0812 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 26 108.9015 109.3938 121.352 122.1548 109.6307 127.5727 102.3113 101.9127 106.7688 108.857 112.4284 109.4687 109.6729 109.5771 101.3806 112.3414 107.0802 114.1395 111.5317 109.9205 111.1009 108.6291 108.7045 110.7015 110.0597 107.548 103.2085 110.7662 109.1101 111.9733 113.2528 108.4397 123.0619 120.174 116.7407 110.8592 109.6122 112.4136 107.7395 108.2594 107.7987 121.9825 116.0781 121.9385 122.5879 119.4501 117.9611 119.5715 120.5492 119.8769 118.965 119.4879 121.546 115.9992 123.7441 120.172 110.6135 123.0785 126.2884 115.5202 121.4583 123.0184 116.7232 122.5989 120.5704 119.9098 120.1084 119.9787 119.5223 121.3038 119.172 119.4071 119.7855 120.8067 119.7199 119.5967 120.6805 119.5705 119.5636 120.8654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -18.5839 -136.6669 101.7305 30.4106 -91.8479 147.3788 -2.668 115.0131 -124.7345 20.9472 -99.0556 141.6435 -150.0318 33.3176 -141.9572 41.7965 -172.3537 -0.8926 88.6314 -149.3672 -32.6204 -81.2056 40.7958 157.5426 1.1683 179.6475 172.0425 -9.4783 0.3659 -179.002 -0.8641 -179.2832 0.3007 179.6577 57.5716 -63.2162 178.0252 -58.794 -179.5818 61.6596 -179.1049 60.1074 -58.6512 46.6684 -135.1509 165.2907 -16.5286 -74.5229 103.6578 -30.5461 88.6249 -148.3769 90.4588 -150.3702 -27.3721 -144.2176 -25.0466 97.9515 -54.8866 -173.6973 66.4361 -169.5925 71.5968 -48.2698 64.2369 -54.5738 -174.4404 0.3831 -179.9808 -177.8559 1.7803 -179.1508 0.4942 -0.858 178.787 178.2799 -1.165 -1.3765 179.1786 -0.4568 179.1579 179.8931 -0.4921 -176.7992 -0.0206 2.6495 179.4281 177.4267 0.909 -2.1799 -178.6975 -176.0713 3.2883 0.256 179.6155 176.4943 -2.9988 0.3885 -179.1046 -0.7003 179.5793 179.9393 0.2189 -0.5803 -179.9668 178.9237 -0.4628 -179.7493 0.5094 -0.0319 -179.7731 -179.6075 0.1337 -0.2278 179.5135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2706.9879666368 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= 1.31D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.65D-07 NBFU= 709 Berny optimization. local minimum Step number 53 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00442 0.00451 0.00595 0.00621 0.00919 0.01363 0.01446 0.01617 0.01882 0.02131 0.02140 0.02211 0.02247 0.02257 0.02263 0.02266 0.02268 0.02274 0.02276 0.02282 0.02293 0.02318 0.02439 0.02564 0.02606 0.02704 0.02811 0.03801 0.04201 0.04885 0.05144 0.05276 0.05447 0.05620 0.05696 0.05858 0.06270 0.06909 0.07081 0.07768 0.09332 0.09891 0.10678 0.10881 0.11402 0.12862 0.14987 0.15542 0.15620 0.15695 0.15868 0.15947 0.15993 0.15998 0.16008 0.16026 0.16036 0.16095 0.16187 0.16734 0.20064 0.20653 0.21350 0.22072 0.22363 0.23063 0.23132 0.23480 0.23903 0.24314 0.24558 0.24914 0.25065 0.25265 0.25861 0.27528 0.27829 0.29076 0.29309 0.30983 0.31988 0.32340 0.34337 0.34679 0.34730 0.34767 0.34800 0.34818 0.34903 0.35017 0.35741 0.35749 0.35778 0.35836 0.35850 0.35872 0.36008 0.36144 0.36228 0.37016 0.38128 0.38419 0.39700 0.40947 0.42819 0.43253 0.43562 0.44274 0.45141 0.46431 0.47053 0.47750 0.47825 0.48208 0.48255 0.48383 0.49583 0.50847 0.52060 0.52779 0.54930 0.57099 0.58643 0.63307 0.63444 -4.01526059e-07 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 3.34517 3.33924 2.68725 2.74113 2.68951 2.72429 2.61260 2.63931 2.57676 2.74518 2.54090 2.49580 2.50722 2.57605 2.91855 2.89776 2.87756 2.87285 2.06064 2.05526 2.05617 2.06640 2.05910 2.65004 2.64231 2.06433 2.06630 2.06496 2.62530 2.62738 2.04239 2.63058 2.04439 2.63016 2.04385 2.03631 2.03868 2.62437 2.62991 2.63456 2.04630 2.63014 2.04673 2.62794 2.04528 2.63135 2.04526 1.89870 1.89974 2.07674 2.13087 1.90984 2.23166 1.79120 1.79097 1.85797 1.89894 1.96084 1.90761 1.91085 1.92594 1.76684 1.94675 1.85177 1.99748 1.94974 1.93918 1.94567 1.89297 1.89079 1.92375 1.90481 1.90520 1.79852 1.92002 1.88482 1.95307 1.98187 1.92038 2.16346 2.08578 2.03384 1.92393 1.91310 1.93775 1.89388 1.89836 1.89604 2.13457 2.01680 2.13180 2.14170 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0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 3.34518 3.33924 2.68726 2.74113 2.68950 2.72429 2.61260 2.63932 2.57677 2.74519 2.54091 2.49579 2.50722 2.57606 2.91855 2.89776 2.87756 2.87285 2.06064 2.05526 2.05617 2.06640 2.05910 2.65004 2.64231 2.06433 2.06630 2.06496 2.62530 2.62738 2.04239 2.63058 2.04439 2.63016 2.04385 2.03631 2.03868 2.62437 2.62991 2.63456 2.04630 2.63014 2.04673 2.62794 2.04528 2.63135 2.04526 1.89871 1.89974 2.07674 2.13086 1.90984 2.23166 1.79120 1.79097 1.85797 1.89894 1.96083 1.90760 1.91086 1.92594 1.76685 1.94675 1.85177 1.99749 1.94973 1.93918 1.94567 1.89297 1.89078 1.92376 1.90480 1.90519 1.79853 1.92002 1.88482 1.95308 1.98186 1.92038 2.16346 2.08578 2.03384 1.92392 1.91310 1.93775 1.89388 1.89836 1.89604 2.13457 2.01680 2.13180 2.14170 2.06899 2.07249 2.08317 2.11184 2.08817 2.07441 2.09647 2.11230 2.01985 2.16153 2.10126 1.92767 2.14268 2.21273 2.00493 2.12470 2.15350 2.06443 2.09764 2.11963 2.08433 2.09113 2.10772 2.08372 2.09386 2.10560 2.07626 2.10063 2.10630 2.07689 2.10099 2.10529 2.07992 2.07777 2.12550 -0.26758 -2.32151 1.82387 0.52670 -1.60509 2.56411 -0.12995 1.91824 -2.25350 0.44863 -1.63645 2.55059 -2.87820 0.29881 -2.00025 1.19890 -3.00874 -0.01323 1.61504 -2.54701 -0.48112 -1.35178 0.76935 2.83525 0.01803 -3.13830 3.00277 -0.15356 0.00453 -3.12571 -0.01412 -3.14024 0.00580 3.13583 1.04406 -1.05910 3.13193 -0.97815 -3.08130 1.10973 -3.08039 1.09964 -0.99252 0.89302 -2.26456 2.95345 -0.20413 -1.22945 1.89616 -0.58007 1.48199 -2.61417 1.51605 -2.70508 -0.51805 -2.54431 -0.48225 1.70477 -0.98150 -3.06501 1.12335 -2.97421 1.22546 -0.86936 1.08076 -1.00275 -3.09758 -0.00129 -3.13600 -3.12733 0.02114 -3.14021 0.00554 -0.01343 3.13231 3.13481 -0.00774 -0.01323 3.12740 -0.00207 3.13936 3.13536 -0.00639 -3.11085 -0.00336 0.03168 3.13918 3.11538 0.01077 -0.02606 -3.13066 -3.08378 0.05804 -0.00051 3.14131 3.08835 -0.05822 0.00618 -3.14040 -0.00558 3.13987 3.13578 -0.00196 -0.00558 -3.14084 3.14103 0.00577 -3.13581 0.00617 0.00192 -3.13929 3.14143 -0.00054 -0.00651 3.13470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000011 0.000661 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.278780e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 1.7702 1.7671 1.422 1.4505 1.4232 1.4416 1.3825 1.3967 1.3636 1.4527 1.3446 1.3207 1.3268 1.3632 1.5444 1.5334 1.5227 1.5202 1.0904 1.0876 1.0881 1.0935 1.0896 1.4023 1.3983 1.0924 1.0934 1.0927 1.3893 1.3904 1.0808 1.392 1.0818 1.3918 1.0816 1.0776 1.0788 1.3888 1.3917 1.3942 1.0829 1.3918 1.0831 1.3906 1.0823 1.3925 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 108.7873 108.8468 118.9886 122.0897 109.4258 127.8645 102.6282 102.6152 106.454 108.8011 112.3476 109.2979 109.4837 110.3483 101.2326 111.5408 106.0987 114.4473 111.7117 111.1068 111.4787 108.459 108.3342 110.2229 109.1375 109.1597 103.0477 110.0092 107.992 111.9028 113.5527 110.0299 123.9571 119.5064 116.5306 110.233 109.6123 111.0248 108.5113 108.7683 108.6351 122.3017 115.5543 122.1429 122.7102 118.5444 118.745 119.357 120.9998 119.6433 118.8548 120.1192 121.026 115.7294 123.8459 120.3935 110.4475 122.7664 126.78 114.8741 121.7362 123.3863 118.2829 120.1864 121.446 119.4237 119.8129 120.7635 119.3884 119.9694 120.6416 118.9606 120.3569 120.682 118.9972 120.3778 120.624 119.1704 119.0472 121.7823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -15.3346 -133.0165 104.4961 30.1813 -91.9604 146.9168 -7.4436 109.9091 -129.1141 25.7053 -93.7608 146.1386 -164.9 17.1295 -114.6144 68.6828 -172.3888 -0.757 92.5335 -145.9353 -27.568 -77.4547 44.0764 162.4437 1.0322 -179.8114 172.047 -8.7966 0.2593 -179.0903 -0.8083 -179.9227 0.332 179.6695 59.8235 -60.6779 179.4505 -56.0403 -176.5416 63.5868 -176.4897 63.0089 -56.8627 51.1647 -129.7504 169.2183 -11.6968 -70.4438 108.6411 -33.238 84.9093 -149.7833 86.8605 -154.9922 -29.6848 -145.7809 -27.6336 97.6738 -56.2353 -175.6118 64.3637 -170.4086 70.215 -49.8096 61.9238 -57.4526 -177.4772 -0.0731 -179.6782 -179.1829 1.2119 -179.9218 0.3166 -0.7701 179.4682 179.6116 -0.4436 -0.7583 179.1865 -0.1186 179.8728 179.6426 -0.366 -178.2385 -0.1927 1.8159 179.8618 178.4976 0.6173 -1.4937 -179.374 -176.6881 3.325 -0.0289 179.9843 176.9501 -3.3352 0.3536 -179.9317 -0.3198 179.9014 179.6669 -0.1118 -0.32 -179.9574 179.9672 0.3298 -179.6686 0.3533 0.1094 -179.8687 179.9911 -0.0308 -0.3725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0530322538 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 10.520731 0.000000 2.948299 11.071372 0.000000 4.513273 10.331505 2.247509 0.000000 4.972977 5.857043 6.373777 6.305759 0.000000 4.463200 12.625505 2.814995 2.841146 7.770870 0.000000 5.713694 13.014804 3.773997 3.057136 8.528818 1.336366 0.000000 5.964409 14.588294 4.024473 4.400997 9.808716 2.173973 2.244593 0.000000 3.149860 10.377470 1.396734 1.403354 5.692031 2.453711 3.249893 4.261436 0.000000 4.172981 11.089581 1.424186 2.304310 7.001107 3.660277 4.264184 4.452192 2.295200 0.000000 3.426136 11.351185 2.387273 2.401599 6.353874 1.438255 2.429054 3.565383 1.536530 3.510629 0.000000 5.090709 11.061123 2.278521 1.419455 7.300419 3.332833 3.471633 4.221870 2.303731 1.519621 3.350893 0.000000 2.739974 9.033384 2.429273 2.394897 4.167435 3.781604 4.578333 5.723772 1.524891 3.244614 2.501282 3.427541 0.000000 4.387322 10.095704 2.442596 3.150122 6.441010 5.031665 5.657401 5.961710 3.137948 1.515584 4.587940 2.547548 3.436555 0.000000 1.733412 9.003839 2.983985 3.701728 3.607859 4.544568 5.562581 6.404319 2.566643 3.988622 3.224777 4.562787 1.393955 3.975065 0.000000 3.999555 7.946521 3.594900 2.723934 3.663823 4.679898 5.182997 6.676928 2.529418 4.057089 3.445656 3.870632 1.392277 4.006154 2.372352 0.000000 2.651935 7.951889 4.313880 4.808715 2.332157 5.853502 6.813043 7.771384 3.843186 5.173205 4.475414 5.716027 2.429620 4.863582 1.384784 2.754077 0.000000 4.497375 6.723238 4.769620 4.099417 2.425859 5.958615 6.500084 7.999789 3.822454 5.237531 4.636970 5.181472 2.435696 4.904942 2.766455 1.384723 2.403413 0.000000 3.955127 6.727778 5.051008 4.963798 1.363942 6.454742 7.213622 8.476959 4.330937 5.700623 5.055478 5.970779 2.806470 5.268591 2.394427 2.387560 1.386064 1.386759 0.000000 4.672836 13.613624 3.019727 3.742449 8.633359 1.334076 2.182552 1.309928 3.252219 3.787135 2.487631 3.803763 4.625639 5.233713 5.175176 5.700392 6.538378 6.966249 7.321413 0.000000 6.425230 14.181425 4.321979 3.978966 9.677413 2.058836 1.306949 1.346676 4.173218 4.644796 3.444098 3.972387 5.618364 6.134744 6.522749 6.332875 7.838827 7.677761 8.343419 2.063425 0.000000 6.197683 4.489512 7.273063 6.954148 1.370652 8.746438 9.387134 10.780063 6.567500 7.697937 7.362377 7.889134 5.070487 6.975611 4.738985 4.283870 3.557547 2.924335 2.384197 9.662890 10.555964 0.000000 7.318684 3.986538 8.534360 8.110260 2.347854 9.796487 10.390847 11.887957 7.739722 9.014241 8.394090 9.126425 6.245002 8.342724 5.902565 5.397939 4.675378 4.013979 3.532187 10.770607 11.605426 1.387049 0.000000 6.562737 3.989684 7.208743 6.818700 2.420168 8.949855 9.530884 10.879293 6.618664 7.377938 7.647968 7.566861 5.216592 6.456259 5.069748 4.354472 4.076856 3.145589 2.948405 9.827372 10.645026 1.388483 2.410560 0.000000 8.572884 2.699761 9.591886 9.026690 3.623992 10.919876 11.434858 12.993863 8.803276 9.929642 9.548304 9.976821 7.341950 9.149014 7.110823 6.373613 5.923639 5.007016 4.724268 11.919367 12.652198 2.399941 1.385424 2.784061 0.000000 7.936752 2.699969 8.430391 7.879383 3.669383 10.161331 10.652172 12.072485 7.830404 8.467816 8.893833 8.566880 6.484664 7.465875 6.433813 5.510351 5.462280 4.334365 4.301587 11.069631 11.770648 2.397073 2.776998 1.386120 2.410678 0.000000 8.833542 1.732055 9.535271 8.912812 4.125399 11.074193 11.543277 13.067787 8.832192 9.676020 9.760655 9.715085 7.433850 8.752569 7.326866 6.409821 6.240712 5.126716 5.021687 12.044689 12.717261 2.757459 2.392597 2.397317 1.385622 1.385984 0.000000 4.690360 12.093405 2.032488 3.201828 7.982191 3.937540 4.524271 4.178917 3.159393 1.090899 4.109045 2.171670 4.229807 2.147952 4.835784 5.129974 6.055703 6.306181 6.696179 3.697630 4.598083 8.711243 10.040418 8.376548 10.963784 9.460133 10.692799 0.000000 2.752172 11.571185 2.683433 3.345035 6.224819 2.062423 3.253948 3.935791 2.174443 4.028115 1.088494 4.205282 2.749317 4.999801 2.974998 3.879923 4.191418 4.880654 5.003883 2.699577 4.098747 7.367945 8.370092 7.783263 9.606523 9.095468 9.919713 4.537764 0.000000 4.089241 11.036748 3.326874 2.676580 6.185277 2.063178 2.573007 4.215418 2.166162 4.321681 1.088239 3.882749 2.727829 5.292328 3.556314 3.284820 4.604233 4.389684 4.948027 3.310391 3.792341 7.137693 8.049936 7.515458 9.184121 8.712628 9.470262 5.022219 1.755954 0.000000 5.682335 12.094030 2.792309 2.077251 8.258979 3.030149 2.908268 3.438640 2.897503 2.179997 3.511907 1.094662 4.245198 3.446983 5.357296 4.761536 6.591394 6.116724 6.911152 3.330353 3.127016 8.895766 10.104699 8.624825 10.978519 9.627140 10.751277 2.370810 4.399243 4.057982 0.000000 5.897300 10.690131 3.211414 2.053621 7.498274 4.353178 4.317257 5.172418 3.159338 2.192407 4.308982 1.090431 3.991178 2.657081 5.171978 4.115030 6.173249 5.317782 6.231399 4.864610 4.804987 7.906570 9.138968 7.417506 9.858867 8.281092 9.462199 2.799919 5.193412 4.698723 1.772695 0.000000 3.980767 10.243455 2.684688 3.966728 6.368219 5.472989 6.284433 6.357688 3.602994 2.159063 4.958956 3.480724 3.719001 1.090002 3.867947 4.467134 4.675084 5.203750 5.281914 5.523870 6.719385 6.984028 8.365689 6.512862 9.217652 7.574887 8.860119 2.521636 5.146203 5.751574 4.297996 3.725262 0.000000 5.457784 10.415212 3.369091 3.792931 7.276005 5.771362 6.239261 6.455589 4.062669 2.143697 5.490605 2.888596 4.439909 1.090424 5.042905 4.842748 5.864089 5.706987 6.158506 5.904723 6.594151 7.670761 9.035273 6.992398 9.727691 7.863406 9.195783 2.441906 5.984729 6.170829 3.668932 2.657065 1.761084 0.000000 4.371853 9.055502 2.793924 2.945639 5.564979 5.232097 5.807866 6.482004 3.015895 2.179142 4.549849 2.756196 2.909419 1.091137 3.543278 3.170811 4.245081 3.953246 4.419243 5.681806 6.485049 6.000605 7.356229 5.444585 8.122327 6.438081 7.712887 3.071485 5.005361 5.068458 3.812610 2.704627 1.767477 1.762664 0.000000 4.876371 8.180594 3.874582 2.348704 4.536806 4.624723 4.850461 6.543538 2.716233 4.092994 3.598615 3.514487 2.141077 4.167232 3.358794 1.080221 3.834093 2.118259 3.356420 5.733260 6.010867 4.956127 5.992131 4.885713 6.830373 5.874448 6.767466 5.161617 4.283797 3.307878 4.344139 3.594072 4.849936 4.845525 3.342877 0.000000 2.768302 8.210842 4.999902 5.783176 2.539705 6.577792 7.631871 8.411708 4.712796 5.913441 5.232642 6.616618 3.407507 5.550213 2.147279 3.835883 1.081807 3.382430 2.141343 7.136483 8.601116 3.816754 4.810955 4.455832 6.087866 5.812349 6.500521 6.700843 4.764649 5.425089 7.467509 7.112405 5.173725 6.545947 5.031017 4.915877 0.000000 5.578721 5.970916 5.675740 4.689659 2.718930 6.721561 7.103863 8.762143 4.665239 5.999713 5.457436 5.760646 3.403659 5.607363 3.847778 2.135942 3.393148 1.081731 2.159373 7.803741 8.313302 2.729214 3.625187 2.841232 4.415704 3.787961 4.471002 7.086604 5.800504 5.076365 6.688443 5.733370 6.002301 6.286644 4.582442 2.423726 4.288554 0.000000 4.093213 13.677162 2.916415 4.237842 8.495566 2.123922 3.208821 2.132805 3.450181 3.846227 2.814337 4.260920 4.659502 5.168696 4.929215 5.893212 6.276862 7.068980 7.226576 1.077826 3.120044 9.596495 10.727561 9.791130 11.918968 11.080154 12.068530 3.666410 2.646026 3.775511 3.959919 5.341582 5.242922 5.904552 5.692958 6.108291 6.736815 7.995586 0.000000 7.489479 14.850658 5.277446 4.692676 10.565831 3.097818 2.083946 2.135388 5.097737 5.423730 4.431512 4.582865 6.532542 6.890195 7.515194 7.124618 8.811718 8.474729 9.234475 3.104872 1.078595 11.383649 12.411375 11.430991 13.410513 12.501200 13.441195 5.325702 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8.023025 7.294894 6.812409 5.927997 5.636580 12.802241 13.506272 3.378764 2.139277 3.865223 1.081176 3.392899 2.150204 11.992044 10.428243 9.966948 11.943224 10.852698 10.278743 10.796977 9.179431 7.726286 6.919447 5.303215 12.812014 14.252378 2.463154 4.947166 0.000000 8.413461 2.851151 8.632377 8.049988 4.551419 10.499127 10.943660 12.312630 8.124674 8.492331 9.306454 8.584025 6.883786 7.380803 6.934270 5.916191 6.089614 4.898042 5.000346 11.367146 12.008314 3.375970 3.858095 2.137838 3.391929 1.081105 2.149152 9.445415 9.581173 9.186433 9.652007 8.179993 7.523000 7.632649 6.376492 6.175188 6.485277 4.357844 11.396788 12.700561 4.940071 2.447555 4.289090 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4312117 0.0628928 0.0605929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.680065 0.000000 3.079372 11.077962 0.000000 4.605044 10.134385 2.279094 0.000000 5.017798 5.912146 6.422612 6.335652 0.000000 4.529969 12.447614 2.869576 2.844058 7.856327 0.000000 5.800143 12.738107 3.905165 3.123724 8.601195 1.363565 0.000000 6.130722 14.414658 4.094482 4.375471 9.920183 2.194233 2.262114 0.000000 3.212663 10.274251 1.422034 1.423229 5.731061 2.477612 3.326945 4.295831 0.000000 4.383429 11.143399 1.450545 2.321259 7.093178 3.665767 4.357455 4.423357 2.335570 0.000000 3.425802 11.211041 2.413102 2.421503 6.431418 1.452689 2.464597 3.601856 1.544429 3.529903 0.000000 5.237968 11.012068 2.298550 1.441633 7.396135 3.262524 3.490850 4.079449 2.330127 1.522739 3.331280 0.000000 2.784459 8.966109 2.455976 2.415126 4.197828 3.818904 4.639545 5.779250 1.533430 3.314260 2.526597 3.493088 0.000000 4.657449 10.235541 2.456535 3.132436 6.539313 5.043980 5.735550 5.943175 3.166526 1.520248 4.615327 2.558514 3.507480 0.000000 1.770189 9.053955 3.054348 3.743207 3.630230 4.593113 5.622128 6.509751 2.592346 4.126443 3.235162 4.667071 1.402340 4.151172 0.000000 4.047825 7.768910 3.590341 2.712217 3.690755 4.727223 5.245238 6.707735 2.533487 4.062853 3.509561 3.900856 1.398251 3.978798 2.381883 0.000000 2.680532 8.054366 4.376194 4.844807 2.349495 5.910314 6.868408 7.881913 3.870626 5.304450 4.503312 5.823835 2.443275 5.035936 1.389251 2.767160 0.000000 4.544821 6.556541 4.776731 4.094175 2.447854 6.017609 6.559404 8.050012 3.835372 5.261536 4.708195 5.226905 2.447301 4.902197 2.777316 1.390351 2.415662 0.000000 3.992071 6.732552 5.084043 4.977957 1.382528 6.514449 7.267642 8.560127 4.350556 5.779390 5.107665 6.050591 2.817954 5.356868 2.400830 2.395409 1.392042 1.391820 0.000000 4.809398 13.497347 3.037429 3.698262 8.748096 1.344589 2.210606 1.326763 3.258063 3.715608 2.513173 3.640971 4.667206 5.188596 5.264687 5.731432 6.639606 7.022350 7.404933 0.000000 6.568543 13.921555 4.453702 4.013802 9.770853 2.095480 1.320718 1.363189 4.247646 4.709887 3.492272 3.933597 5.689289 6.188715 6.617691 6.384828 7.929939 7.734690 8.415987 2.099667 0.000000 6.297450 4.516822 7.325623 6.926805 1.396663 8.762417 9.367726 10.821699 6.572861 7.799266 7.379281 7.962002 5.076234 7.109843 4.783830 4.239533 3.621979 2.857360 2.394502 9.720394 10.560262 0.000000 7.288827 4.024921 8.375680 7.765493 2.391108 9.491531 9.990449 11.616558 7.472940 8.900536 8.108419 8.909934 6.006307 8.317449 5.776194 5.076061 4.630942 3.707675 3.407954 10.547240 11.241761 1.388755 0.000000 6.805924 4.023134 7.464608 7.064371 2.417050 9.207765 9.794140 11.151758 6.862539 7.698310 7.897872 7.911646 5.445709 6.781240 5.285093 4.549117 4.254516 3.288038 3.083034 10.094844 10.919511 1.391690 2.425287 0.000000 8.582942 2.729802 9.438169 8.649462 3.667686 10.574967 10.974090 12.671555 8.526284 9.818348 9.237625 9.740850 7.108133 9.139961 7.012733 6.036368 5.914551 4.698043 4.625723 11.659061 12.223527 2.403040 1.394151 2.799819 0.000000 8.172392 2.729599 8.632632 8.018049 3.682873 10.314611 10.788993 12.239891 7.989740 8.734941 9.047420 8.828374 6.634807 7.759376 6.609039 5.593561 5.620846 4.368242 4.387608 11.244854 11.920826 2.403117 2.799344 1.391808 2.431583 0.000000 8.950257 1.767050 9.532856 8.744855 4.145225 10.933481 11.326730 12.942022 8.736937 9.724676 9.643072 9.685391 7.360926 8.872913 7.349238 6.239976 6.306564 4.951758 4.998534 11.960372 12.522181 2.749776 2.398977 2.398964 1.390645 1.392451 0.000000 4.881611 12.180868 2.042144 3.228219 8.065085 3.931741 4.626251 4.144437 3.187743 1.090441 4.108007 2.176310 4.283319 2.166598 4.954629 5.131433 6.172726 6.324168 6.764666 3.599681 4.679572 8.817278 9.944557 8.695591 10.877989 9.741075 10.766688 0.000000 2.716521 11.532660 2.676979 3.361282 6.353162 2.072118 3.275833 3.980166 2.174718 4.028650 1.087598 4.171587 2.792292 5.029308 3.001749 3.976029 4.251343 4.997492 5.101746 2.737582 4.142378 7.450154 8.196475 8.057330 9.417700 9.291626 9.891821 4.501231 0.000000 4.032466 10.796660 3.347120 2.693791 6.236134 2.070902 2.575463 4.243448 2.161253 4.341557 1.088081 3.874703 2.726546 5.311337 3.515667 3.352570 4.583608 4.457412 4.971963 3.339150 3.815557 7.100526 7.666459 7.729916 8.762867 8.812914 9.265921 5.027113 1.773013 0.000000 5.744490 12.001504 2.774108 2.086345 8.309867 2.862067 2.863141 3.194544 2.868732 2.180993 3.406703 1.093491 4.254036 3.470187 5.390606 4.763826 6.633980 6.132757 6.943003 3.053144 3.020541 8.924727 9.821129 8.944874 10.675649 9.867155 10.678653 2.383744 4.266017 3.974143 0.000000 6.086673 10.680715 3.240180 2.058157 7.639401 4.265664 4.290249 4.975261 3.196078 2.198191 4.295140 1.089627 4.087782 2.684270 5.318548 4.169632 6.331116 5.394376 6.356150 4.678521 4.700771 8.027464 8.965288 7.824383 9.661231 8.603845 9.478576 2.805560 5.176604 4.694271 1.788634 0.000000 4.291527 10.476194 2.691050 3.957957 6.479526 5.512458 6.385891 6.383944 3.635984 2.157118 5.002726 3.488001 3.793384 1.092396 4.066425 4.444944 4.872505 5.206461 5.382724 5.519136 6.808354 7.156530 8.438100 6.825285 9.321302 7.882917 9.056431 2.520191 5.194158 5.785489 4.307003 3.749773 0.000000 5.739765 10.560022 3.392391 3.762523 7.371040 5.765550 6.298951 6.404053 4.087520 2.150042 5.507395 2.890243 4.505400 1.093440 5.218934 4.801176 6.041130 5.688418 6.243347 5.832962 6.621752 7.803974 9.009221 7.322566 9.717235 8.168617 9.321543 2.483239 6.005280 6.177176 3.709858 2.660745 1.774094 0.000000 4.583442 9.172431 2.765390 2.881138 5.646509 5.201473 5.832009 6.425780 2.994919 2.167307 4.536231 2.757047 2.940271 1.092732 3.679510 3.104635 4.389711 3.923936 4.487228 5.606293 6.487428 6.116780 7.299552 5.775386 8.082097 6.728383 7.811932 3.075926 5.005132 5.045393 3.816624 2.749323 1.776377 1.775745 0.000000 4.917645 7.912966 3.829151 2.293229 4.572043 4.655059 4.906269 6.524976 2.697581 4.022321 3.663940 3.481835 2.137157 4.037827 3.363775 1.080786 3.847920 2.132248 3.370439 5.720117 6.032141 4.895465 5.615563 5.079026 6.408158 5.935921 6.531660 5.095682 4.375729 3.410392 4.312241 3.566577 4.732848 4.689932 3.171034 0.000000 2.791575 8.407140 5.080188 5.828253 2.545898 6.640085 7.687850 8.549154 4.746734 6.073471 5.254848 6.740203 3.423672 5.767824 2.156051 3.848983 1.081845 3.392155 2.144266 7.261574 8.705658 3.915244 4.884275 4.602592 6.204172 5.982456 6.645822 6.849829 4.815139 5.389223 7.520724 7.290194 5.429656 6.777069 5.215672 4.929726 0.000000 5.626261 5.665911 5.672279 4.679309 2.728433 6.790672 7.172500 8.803650 4.681027 5.994249 5.548165 5.790688 3.419022 5.551757 3.858768 2.147560 3.401150 1.081561 2.158407 7.857213 8.367461 2.586904 3.219155 2.901638 3.972724 3.713396 4.161430 7.078003 5.938904 5.180686 6.705303 5.785289 5.949576 6.203947 4.502500 2.452879 4.291724 0.000000 4.251858 13.638653 2.854685 4.155415 8.629379 2.130114 3.236603 2.152549 3.419659 3.692193 2.834014 4.043283 4.688011 5.061292 5.028426 5.910934 6.397488 7.123926 7.322637 1.077567 3.156294 9.689747 10.593052 10.053365 11.758564 11.268445 12.047741 3.455990 2.696955 3.811765 3.634247 5.111212 5.177905 5.770143 5.571735 6.071442 6.893784 8.044179 0.000000 7.634108 14.530555 5.427515 4.747573 10.646217 3.135844 2.099308 2.154223 5.183380 5.518245 4.480859 4.582403 6.606388 6.965668 7.608335 7.176103 8.896127 8.524616 9.297866 3.141270 1.078823 11.364633 11.995846 11.700550 12.917151 12.636217 13.200719 5.449750 5.178175 4.669846 3.595588 5.180959 7.657985 7.283869 7.259130 6.705558 9.706314 9.073839 4.169310 0.000000 7.194109 4.888409 8.505803 7.919114 2.605874 9.362866 9.863246 11.532352 7.529189 9.177784 7.964678 9.157328 6.081383 8.749829 5.774872 5.259545 4.640833 3.969759 3.567603 10.449403 11.141751 2.143952 1.082857 3.400395 2.158845 3.882065 3.388548 10.211903 7.979963 7.444719 9.999310 9.314651 8.865558 9.521221 7.767588 5.843074 4.821996 3.626628 10.502758 11.901277 0.000000 6.304947 4.885084 6.846609 6.660755 2.649412 8.849853 9.510753 10.692751 6.422815 6.999900 7.583507 7.362894 5.065600 5.966486 4.875505 4.326484 3.955131 3.253483 3.002271 9.629397 10.562070 2.148440 3.401219 1.083084 3.882802 2.155642 3.388175 7.948397 7.727364 7.561542 8.423874 7.276127 5.926571 6.481104 5.014326 4.901109 4.306367 3.119177 9.521301 11.371690 4.285126 0.000000 9.408833 2.870235 10.307928 9.418718 4.541983 11.251559 11.585233 13.375013 9.320633 10.724777 9.925192 10.565675 7.928490 10.114370 7.852522 6.839394 6.765153 5.537801 5.499110 12.385766 12.860925 3.387760 2.154120 3.882117 1.082317 3.410811 2.154379 11.794709 10.108964 9.363495 11.461956 10.488511 10.330105 10.697353 9.050706 7.156667 7.031671 4.781303 12.528419 13.518759 2.495017 4.965115 0.000000 8.740261 2.868116 8.975351 8.375962 4.564577 10.819021 11.277235 12.647458 8.441160 8.917390 9.613507 9.040230 7.169121 7.814975 7.208844 6.140626 6.308383 5.040496 5.144241 11.692005 12.351835 3.388497 3.881625 2.152220 3.410120 1.082306 2.155389 9.884729 9.903356 9.449566 10.103022 8.712617 7.935626 8.092174 6.818347 6.399442 6.684250 4.400239 11.707625 13.044534 4.964366 2.491148 4.301677 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3878419 0.0635281 0.0608489 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= 717 717 717 717 717 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 2680.2195972050 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 -0.0523710621 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 2685.6217437787 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 -0.0530722177 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 2687.2235327608 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 -0.0531514822 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 2687.8085284510 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 -0.0532263005 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 2688.0270633663 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 -0.0531442145 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 2688.4325054250 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 -0.0531442783 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 2688.1823822882 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 -0.0531163839 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 2687.9343236411 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 -0.0531146632 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 2687.5871037442 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 -0.0530950833 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 2687.3943815915 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 -0.0530937175 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 2687.2319755961 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 -0.0530965611 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 2687.1094599743 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 -0.0530968889 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 2687.2893690532 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 -0.0530949151 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 2686.9801058345 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 -0.0531017157 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 2686.0597892726 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 -0.0530731057 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 2686.0928212407 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 -0.0530553522 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 2687.1583774474 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 -0.0530595898 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 2682.8905220396 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 -0.0530665176 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 2685.0607876981 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 -0.0530615633 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 2685.7110211139 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 -0.0530616686 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 2687.3438820899 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 -0.0531055356 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 2684.0041876428 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 -0.0530159392 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 2685.1239190831 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 -0.0530472605 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 2685.6876163815 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 -0.0530518720 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 2687.4920019767 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 -0.0531117087 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 2686.6017823417 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 -0.0530378581 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 2685.8314292391 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 -0.0530506667 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 2685.7099889522 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 -0.0530520478 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 2687.2028821702 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 -0.0530902067 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 2684.1344101348 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 -0.0529923357 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 2685.2778164008 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 -0.0530347921 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 2685.9713872130 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 -0.0530580406 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 2686.9160695289 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 -0.0530736893 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 2683.1923962662 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 -0.0528824694 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 2684.9435685553 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 -0.0529937770 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 2685.5495701336 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 -0.0530326526 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 2685.6941601505 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 -0.0530418992 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 2685.6738347745 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 -0.0530406001 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 2685.6938085836 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 -0.0530418767 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 2685.6937559999 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 -0.0530418734 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 2684.9662687891 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 -0.0529758782 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 2685.6385099158 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 -0.0530253733 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 2687.5853927980 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 -0.0529322569 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 2686.3182472034 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 -0.0530584698 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 2686.8182443534 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 -0.0530506603 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 2686.3573260140 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 -0.0530440852 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 2685.9322197003 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 -0.0530219431 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 2685.8652046017 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 -0.0530243163 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 2685.6798987334 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 -0.0530138614 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 2685.5794239741 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 -0.0530076830 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 2685.7322351348 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 -0.0530148999 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 2685.7800985078 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 -0.0530168068 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= 1.33D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.51D-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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37108221899 -2044.62500219842 -0.253919979436 -2044.92726438099 -0.302262182565 -2044.94906255379 -0.021798172802 -2044.95985081033 -0.010788256540 -2044.96022338159 -0.000372571261 -2044.96028414382 -0.000060762231 -2044.96028660315 -0.000002459326 -2044.96028687752 -0.000000274369 -2044.96028691430 -0.000000036787 -2044.96028691636 -0.000000002052 -2044.96028691691 -0.000000000556 -2044.96028691679 0.000000000122 -2044.96028691676 0.000000000033 -2044.96028691685 -0.000000000094 -2044.96028692 15 2.039023446521e+03 -1.022217395898e+04 3.431246736271e+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. -1.20186130e+00 -3.09581214e-01 7.13714368e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 0.008449274 -0.004312623 0.013617250 -0.011167700 -0.004045928 -0.010083161 0.008125510 -0.005465521 0.011229233 -0.006017096 0.009571020 -0.011038162 -0.003833671 0.000060731 0.012226741 -0.007574656 -0.005302805 0.008770501 -0.007741466 0.012050799 -0.012389890 0.015532017 -0.001063776 0.000500864 -0.010503034 0.006564132 0.007929743 0.005764330 -0.007594974 -0.008804545 -0.006027337 0.003039319 0.006067486 0.009921117 -0.004194551 -0.009176505 -0.000421294 0.000158606 -0.000757727 -0.003016869 -0.004139194 -0.001202659 -0.004704389 0.001663863 -0.004386988 -0.000244161 0.002496450 -0.004420307 -0.001980780 -0.002028294 0.003852942 -0.002259076 0.002513772 -0.004397996 0.007915225 0.000598818 -0.001370719 -0.001255597 -0.010449300 0.012842020 0.011556040 0.009047736 -0.010768157 -0.005416967 -0.000798559 -0.005621384 -0.001655897 0.002441378 0.003824413 0.004309977 -0.003070910 -0.001265998 -0.004660172 0.002273633 0.001214050 0.002065111 -0.003069827 -0.003603559 0.005755970 0.002104307 0.005202349 0.000229839 0.000808144 0.001058575 0.000711416 -0.001687178 -0.000324739 -0.000466633 -0.000699352 -0.002167174 -0.000123498 0.001363011 0.002233830 -0.001514347 -0.000270185 0.000130541 0.000527023 -0.000409865 0.002223126 0.001326039 -0.000479087 -0.001953467 -0.000923764 0.002255557 0.000489975 0.001854248 0.000270169 -0.000291338 -0.000781648 -0.000200335 -0.000146369 -0.001156212 -0.000830215 0.000690565 -0.001303940 -0.000404148 -0.000191476 0.000191664 0.000321069 -0.000458868 0.001141673 0.000509601 0.000890277 0.000782249 0.000962365 0.001226669 -0.001146052 0.000156860 -0.000402345 -0.000262467 -0.000714715 -0.000997618 0.015532017 0.005292956 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96622973670 -2044.96625193680 -0.000022200098 -2044.96625189982 0.000000036972 -2044.96625215580 -0.000000255972 -2044.96625215877 -0.000000002979 -2044.96625216092 -0.000000002149 -2044.96625216090 0.000000000019 -2044.96625216097 -0.000000000068 -2044.96625216072 0.000000000252 -2044.96625216 9 2.038167436394e+03 -1.017931152106e+04 3.410441846436e+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) PT370909.100S Tue Jul 6 09:38:57 2021 -1.27868149e+00 -2.22401304e-01 9.27827010e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9662522 7.448E-9 7.885E-6 -13.9253017,4.5494661,9.3758357,-18.0110226,-9.7034576,5.1899828 C01 [X(C19H17Cl2N3O3)] -0.9178115 -1.183951 -0.5488476 0.000011544 -0.000006505 0.000000993 -0.000002278 0.000003264 0.000007405 -0.000006556 0.000012955 -0.000025875 0.000015092 0.000018251 0.000000161 -0.000021152 0.000008980 -0.000006413 0.000002366 -0.000013841 0.000003732 0.000001687 -0.000007025 -0.000002497 -0.000008686 -0.000012407 0.000001930 0.000013315 -0.000024096 0.000006466 -0.000008401 0.000000777 0.000002273 -0.000011312 0.000011770 0.000006017 -0.000003901 0.000012888 -0.000011962 -0.000008360 -0.000007833 0.000003619 0.000003947 -0.000004584 -0.000003901 0.000008344 -0.000004077 0.000004476 -0.000000404 -0.000001417 -0.000001873 -0.000001498 -0.000003729 -0.000007099 0.000004447 0.000004444 0.000000180 0.000029651 0.000015261 0.000011196 0.000009969 -0.000002891 0.000012059 -0.000004809 -0.000002324 -0.000003450 0.000005726 -0.000009409 -0.000003542 0.000004827 0.000002101 0.000001560 0.000004098 -0.000003860 -0.000003959 0.000001776 0.000001418 -0.000007409 0.000000280 0.000005463 0.000008645 -0.000010377 0.000011188 -0.000001409 -0.000001558 -0.000000087 0.000006053 -0.000008535 0.000000248 -0.000002303 0.000004806 -0.000002105 -0.000003577 -0.000006898 0.000018087 0.000009720 0.000000150 -0.000006426 0.000007753 -0.000003762 -0.000000273 -0.000001360 -0.000003881 0.000001101 0.000001508 0.000005588 -0.000013329 -0.000004167 0.000000764 0.000004616 0.000000865 -0.000001997 0.000000404 -0.000000816 -0.000006113 -0.000007818 0.000006794 -0.000001226 -0.000003367 -0.000005045 0.000004116 -0.000002215 -0.000001051 -0.000006166 0.000000307 0.000001794 -0.000007809 0.000002846 0.000000513 0.000003622 0.000000558 -0.000002949 -0.000000439 0.000002690 -0.000005055 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-CIBELES19 PAULAPLA Optimization difenoconazole_RR CONF55 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_RR CONF55 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_RR/water/CONF55/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 1.7702 1.7671 1.422 1.4505 1.4232 1.4416 1.3825 1.3967 1.3636 1.4527 1.3446 1.3207 1.3268 1.3632 1.5444 1.5334 1.5227 1.5202 1.0904 1.0876 1.0881 1.0935 1.0896 1.4023 1.3983 1.0924 1.0934 1.0927 1.3893 1.3904 1.0808 1.392 1.0818 1.3918 1.0816 1.0776 1.0788 1.3888 1.3917 1.3942 1.0829 1.3918 1.0831 1.3906 1.0823 1.3925 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 26 108.7873 108.8468 118.9886 122.0897 109.4258 127.8645 102.6282 102.6152 106.454 108.8011 112.3476 109.2979 109.4837 110.3483 101.2326 111.5408 106.0987 114.4473 111.7117 111.1068 111.4787 108.459 108.3342 110.2229 109.1375 109.1597 103.0477 110.0092 107.992 111.9028 113.5527 110.0299 123.9571 119.5064 116.5306 110.233 109.6123 111.0248 108.5113 108.7683 108.6351 122.3017 115.5543 122.1429 122.7102 118.5444 118.745 119.357 120.9998 119.6433 118.8548 120.1192 121.026 115.7294 123.8459 120.3935 110.4475 122.7664 126.78 114.8741 121.7362 123.3863 118.2829 120.1864 121.446 119.4237 119.8129 120.7635 119.3884 119.9694 120.6416 118.9606 120.3569 120.682 118.9972 120.3778 120.624 119.1704 119.0472 121.7823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -15.3346 -133.0165 104.4961 30.1813 -91.9604 146.9168 -7.4436 109.9091 -129.1141 25.7053 -93.7608 146.1386 -164.9 17.1295 -114.6144 68.6828 -172.3888 -0.757 92.5335 -145.9353 -27.568 -77.4547 44.0764 162.4437 1.0322 -179.8114 172.047 -8.7966 0.2593 -179.0903 -0.8083 -179.9227 0.332 179.6695 59.8235 -60.6779 179.4505 -56.0403 -176.5416 63.5868 -176.4897 63.0089 -56.8627 51.1647 -129.7504 169.2183 -11.6968 -70.4438 108.6411 -33.238 84.9093 -149.7833 86.8605 -154.9922 -29.6848 -145.7809 -27.6336 97.6738 -56.2353 -175.6118 64.3637 -170.4086 70.215 -49.8096 61.9238 -57.4526 -177.4772 -0.0731 -179.6782 -179.1829 1.2119 -179.9218 0.3166 -0.7701 179.4682 179.6116 -0.4436 -0.7583 179.1865 -0.1186 179.8728 179.6426 -0.366 -178.2385 -0.1927 1.8159 179.8618 178.4976 0.6173 -1.4937 -179.374 -176.6881 3.325 -0.0289 179.9843 176.9501 -3.3352 0.3536 -179.9317 -0.3198 179.9014 179.6669 -0.1118 -0.32 -179.9574 179.9672 0.3298 -179.6686 0.3533 0.1094 -179.8687 179.9911 -0.0308 -0.3725 179.6057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00003 0.00271 0.00401 0.00523 0.00605 0.00752 0.00864 0.01076 0.01134 0.01270 0.01649 0.01702 0.01751 0.01755 0.01844 0.02013 0.02145 0.02321 0.02436 0.02486 0.02553 0.02593 0.02687 0.02707 0.02933 0.03005 0.03033 0.03441 0.03677 0.03826 0.04233 0.04294 0.04404 0.04478 0.05084 0.05216 0.05690 0.05840 0.06071 0.06570 0.07291 0.08303 0.09172 0.09313 0.09719 0.10401 0.10729 0.11082 0.11119 0.11159 0.11366 0.11542 0.11585 0.11766 0.11967 0.12093 0.12264 0.12312 0.14661 0.14819 0.15335 0.15497 0.15989 0.17460 0.17511 0.17687 0.18123 0.19210 0.19482 0.19648 0.20240 0.20702 0.21736 0.21894 0.22116 0.22561 0.23479 0.24009 0.24512 0.24996 0.25235 0.25616 0.27642 0.28617 0.28929 0.29709 0.30014 0.30942 0.31548 0.33203 0.33474 0.33560 0.33828 0.34225 0.34370 0.34643 0.34740 0.35168 0.35506 0.35979 0.36074 0.36114 0.36208 0.36282 0.36397 0.36619 0.36762 0.37167 0.37674 0.38365 0.39767 0.40527 0.41105 0.41209 0.41902 0.42922 0.44612 0.46306 0.46599 0.46761 0.48088 0.48767 0.51005 0.51579 0.53640 0.55032 Angle between quadratic step and forces= 87.24 degrees. 1 2 3 4 0.07609381 0.00308636 0.00000526 0.00000000 0.00118007 0.00000267 0.00000234 0.00000234 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 3.34517 3.33924 2.68725 2.74113 2.68951 2.72429 2.61260 2.63931 2.57676 2.74518 2.54090 2.49580 2.50722 2.57605 2.91855 2.89776 2.87756 2.87285 2.06064 2.05526 2.05617 2.06640 2.05910 2.65004 2.64231 2.06433 2.06630 2.06496 2.62530 2.62738 2.04239 2.63058 2.04439 2.63016 2.04385 2.03631 2.03868 2.62437 2.62991 2.63456 2.04630 2.63014 2.04673 2.62794 2.04528 2.63135 2.04526 1.89870 1.89974 2.07674 2.13087 1.90984 2.23166 1.79120 1.79097 1.85797 1.89894 1.96084 1.90761 1.91085 1.92594 1.76684 1.94675 1.85177 1.99748 1.94974 1.93918 1.94567 1.89297 1.89079 1.92375 1.90481 1.90520 1.79852 1.92002 1.88482 1.95307 1.98187 1.92038 2.16346 2.08578 2.03384 1.92393 1.91310 1.93775 1.89388 1.89836 1.89604 2.13457 2.01680 2.13180 2.14170 2.06899 2.07249 2.08317 2.11184 2.08817 2.07441 2.09648 2.11230 2.01986 2.16152 2.10126 1.92767 2.14268 2.21273 2.00493 2.12470 2.15350 2.06443 2.09765 2.11963 2.08434 2.09113 2.10772 2.08372 2.09386 2.10559 2.07625 2.10062 2.10630 2.07689 2.10099 2.10529 2.07992 2.07777 2.12550 -0.26764 -2.32158 1.82380 0.52676 -1.60501 2.56418 -0.12991 1.91828 -2.25347 0.44864 -1.63644 2.55060 -2.87805 0.29897 -2.00040 1.19874 -3.00875 -0.01321 1.61502 -2.54705 -0.48115 -1.35184 0.76928 2.83518 0.01802 -3.13830 3.00279 -0.15353 0.00453 -3.12572 -0.01411 -3.14024 0.00579 3.13582 1.04412 -1.05903 3.13200 -0.97809 -3.08123 1.10980 -3.08033 1.09971 -0.99244 0.89299 -2.26457 2.95342 -0.20415 -1.22948 1.89614 -0.58011 1.48195 -2.61421 1.51600 -2.70512 -0.51810 -2.54436 -0.48230 1.70473 -0.98149 -3.06500 1.12336 -2.97419 1.22548 -0.86934 1.08077 -1.00274 -3.09756 -0.00128 -3.13598 -3.12733 0.02115 -3.14023 0.00553 -0.01344 3.13231 3.13481 -0.00774 -0.01324 3.12739 -0.00207 3.13937 3.13535 -0.00639 -3.11085 -0.00336 0.03169 3.13918 3.11537 0.01077 -0.02607 -3.13067 -3.08379 0.05803 -0.00050 3.14132 3.08836 -0.05821 0.00617 -3.14040 -0.00558 3.13987 3.13578 -0.00195 -0.00558 -3.14085 3.14102 0.00576 -3.13581 0.00617 0.00191 -3.13930 3.14144 -0.00054 -0.00650 3.13471 0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00009 0.00002 0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-3.08654 0.05482 -0.00005 3.14131 3.09051 -0.05643 0.00476 3.14101 -0.00518 3.13892 3.13665 -0.00244 -0.00410 -3.14068 -3.14030 0.00630 -3.13669 0.00587 0.00239 -3.13823 3.14137 -0.00119 -0.00524 3.13538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000011 0.375171 0.076927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.945372e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.7800985078 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 -0.0530168068 PCM SMD-Coulomb. 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4.066425 4.444944 4.872505 5.206461 5.382724 5.519136 6.808354 7.156530 8.438100 6.825285 9.321302 7.882917 9.056431 2.520191 5.194158 5.785489 4.307003 3.749773 0.000000 5.739765 10.560022 3.392391 3.762523 7.371040 5.765550 6.298951 6.404053 4.087520 2.150042 5.507395 2.890243 4.505400 1.093440 5.218934 4.801176 6.041130 5.688418 6.243347 5.832962 6.621752 7.803974 9.009221 7.322566 9.717235 8.168617 9.321543 2.483239 6.005280 6.177176 3.709858 2.660745 1.774094 0.000000 4.583442 9.172431 2.765390 2.881138 5.646509 5.201473 5.832009 6.425780 2.994919 2.167307 4.536231 2.757047 2.940271 1.092732 3.679510 3.104635 4.389711 3.923936 4.487228 5.606293 6.487428 6.116780 7.299552 5.775386 8.082097 6.728383 7.811932 3.075926 5.005132 5.045393 3.816624 2.749323 1.776377 1.775745 0.000000 4.917645 7.912966 3.829151 2.293229 4.572043 4.655059 4.906269 6.524976 2.697581 4.022321 3.663940 3.481835 2.137157 4.037827 3.363775 1.080786 3.847920 2.132248 3.370439 5.720117 6.032141 4.895465 5.615563 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10.053365 11.758564 11.268445 12.047741 3.455990 2.696955 3.811765 3.634247 5.111212 5.177905 5.770143 5.571735 6.071442 6.893784 8.044179 0.000000 7.634108 14.530555 5.427515 4.747573 10.646217 3.135844 2.099308 2.154223 5.183380 5.518245 4.480859 4.582403 6.606388 6.965668 7.608335 7.176103 8.896127 8.524616 9.297866 3.141270 1.078823 11.364633 11.995846 11.700550 12.917151 12.636217 13.200719 5.449750 5.178175 4.669846 3.595588 5.180959 7.657985 7.283869 7.259130 6.705558 9.706314 9.073839 4.169310 0.000000 7.194109 4.888409 8.505803 7.919114 2.605874 9.362866 9.863246 11.532352 7.529189 9.177784 7.964678 9.157328 6.081383 8.749829 5.774872 5.259545 4.640833 3.969759 3.567603 10.449403 11.141751 2.143952 1.082857 3.400395 2.158845 3.882065 3.388548 10.211903 7.979963 7.444719 9.999310 9.314651 8.865558 9.521221 7.767588 5.843074 4.821996 3.626628 10.502758 11.901277 0.000000 6.304947 4.885084 6.846609 6.660755 2.649412 8.849853 9.510753 10.692751 6.422815 6.999900 7.583507 7.362894 5.065600 5.966486 4.875505 4.326484 3.955131 3.253483 3.002271 9.629397 10.562070 2.148440 3.401219 1.083084 3.882802 2.155642 3.388175 7.948397 7.727364 7.561542 8.423874 7.276127 5.926571 6.481104 5.014326 4.901109 4.306367 3.119177 9.521301 11.371690 4.285126 0.000000 9.408833 2.870235 10.307928 9.418718 4.541983 11.251559 11.585233 13.375013 9.320633 10.724777 9.925192 10.565675 7.928490 10.114370 7.852522 6.839394 6.765153 5.537801 5.499110 12.385766 12.860925 3.387760 2.154120 3.882117 1.082317 3.410811 2.154379 11.794709 10.108964 9.363495 11.461956 10.488511 10.330105 10.697353 9.050706 7.156667 7.031671 4.781303 12.528419 13.518759 2.495017 4.965115 0.000000 8.740261 2.868116 8.975351 8.375962 4.564577 10.819021 11.277235 12.647458 8.441160 8.917390 9.613507 9.040230 7.169121 7.814975 7.208844 6.140626 6.308383 5.040496 5.144241 11.692005 12.351835 3.388497 3.881625 2.152220 3.410120 1.082306 2.155389 9.884729 9.903356 9.449566 10.103022 8.712617 7.935626 8.092174 6.818347 6.399442 6.684250 4.400239 11.707625 13.044534 4.964366 2.491148 4.301677 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3878419 0.0635281 0.0608489 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= 1.33D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.51D-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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96625216096 -2044.96625216 1 2.038167437655e+03 -1.017931152210e+04 3.410441846222e+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. 13687 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= 730000000 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= 3.38D+02 7.41D+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= 5.70D+01 9.25D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.04D-01 4.64D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 1.86D-03 3.33D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 6.11D-06 2.23D-04. 125 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.45D-08 9.45D-06. 60 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.17D-11 3.00D-07. 4 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.63D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 849 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 389.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 474.337 30.310 372.863 27.193 7.982 321.605 478.405 37.260 408.045 35.458 11.885 345.652 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88159.700S Tue Jul 6 11:10:54 2021 -1.27868135e+00 -2.22401528e-01 9.27827504e-01 4.74336801e+02 3.03098687e+01 3.72863329e+02 2.71929957e+01 7.98199288e+00 3.21605442e+02 -5.3046 -2.7613 -0.0020 -0.0013 -0.0010 2.3945 13.1108 22.9741 30.6556 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 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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 6-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_RR/water/CONF5 #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_RR CONF55 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 2685.7800985078 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 -0.0530168068 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.680065 0.000000 3.079372 11.077962 0.000000 4.605044 10.134385 2.279094 0.000000 5.017798 5.912146 6.422612 6.335652 0.000000 4.529969 12.447614 2.869576 2.844058 7.856327 0.000000 5.800143 12.738107 3.905165 3.123724 8.601195 1.363565 0.000000 6.130722 14.414658 4.094482 4.375471 9.920183 2.194233 2.262114 0.000000 3.212663 10.274251 1.422034 1.423229 5.731061 2.477612 3.326945 4.295831 0.000000 4.383429 11.143399 1.450545 2.321259 7.093178 3.665767 4.357455 4.423357 2.335570 0.000000 3.425802 11.211041 2.413102 2.421503 6.431418 1.452689 2.464597 3.601856 1.544429 3.529903 0.000000 5.237968 11.012068 2.298550 1.441633 7.396135 3.262524 3.490850 4.079449 2.330127 1.522739 3.331280 0.000000 2.784459 8.966109 2.455976 2.415126 4.197828 3.818904 4.639545 5.779250 1.533430 3.314260 2.526597 3.493088 0.000000 4.657449 10.235541 2.456535 3.132436 6.539313 5.043980 5.735550 5.943175 3.166526 1.520248 4.615327 2.558514 3.507480 0.000000 1.770189 9.053955 3.054348 3.743207 3.630230 4.593113 5.622128 6.509751 2.592346 4.126443 3.235162 4.667071 1.402340 4.151172 0.000000 4.047825 7.768910 3.590341 2.712217 3.690755 4.727223 5.245238 6.707735 2.533487 4.062853 3.509561 3.900856 1.398251 3.978798 2.381883 0.000000 2.680532 8.054366 4.376194 4.844807 2.349495 5.910314 6.868408 7.881913 3.870626 5.304450 4.503312 5.823835 2.443275 5.035936 1.389251 2.767160 0.000000 4.544821 6.556541 4.776731 4.094175 2.447854 6.017609 6.559404 8.050012 3.835372 5.261536 4.708195 5.226905 2.447301 4.902197 2.777316 1.390351 2.415662 0.000000 3.992071 6.732552 5.084043 4.977957 1.382528 6.514449 7.267642 8.560127 4.350556 5.779390 5.107665 6.050591 2.817954 5.356868 2.400830 2.395409 1.392042 1.391820 0.000000 4.809398 13.497347 3.037429 3.698262 8.748096 1.344589 2.210606 1.326763 3.258063 3.715608 2.513173 3.640971 4.667206 5.188596 5.264687 5.731432 6.639606 7.022350 7.404933 0.000000 6.568543 13.921555 4.453702 4.013802 9.770853 2.095480 1.320718 1.363189 4.247646 4.709887 3.492272 3.933597 5.689289 6.188715 6.617691 6.384828 7.929939 7.734690 8.415987 2.099667 0.000000 6.297450 4.516822 7.325623 6.926805 1.396663 8.762417 9.367726 10.821699 6.572861 7.799266 7.379281 7.962002 5.076234 7.109843 4.783830 4.239533 3.621979 2.857360 2.394502 9.720394 10.560262 0.000000 7.288827 4.024921 8.375680 7.765493 2.391108 9.491531 9.990449 11.616558 7.472940 8.900536 8.108419 8.909934 6.006307 8.317449 5.776194 5.076061 4.630942 3.707675 3.407954 10.547240 11.241761 1.388755 0.000000 6.805924 4.023134 7.464608 7.064371 2.417050 9.207765 9.794140 11.151758 6.862539 7.698310 7.897872 7.911646 5.445709 6.781240 5.285093 4.549117 4.254516 3.288038 3.083034 10.094844 10.919511 1.391690 2.425287 0.000000 8.582942 2.729802 9.438169 8.649462 3.667686 10.574967 10.974090 12.671555 8.526284 9.818348 9.237625 9.740850 7.108133 9.139961 7.012733 6.036368 5.914551 4.698043 4.625723 11.659061 12.223527 2.403040 1.394151 2.799819 0.000000 8.172392 2.729599 8.632632 8.018049 3.682873 10.314611 10.788993 12.239891 7.989740 8.734941 9.047420 8.828374 6.634807 7.759376 6.609039 5.593561 5.620846 4.368242 4.387608 11.244854 11.920826 2.403117 2.799344 1.391808 2.431583 0.000000 8.950257 1.767050 9.532856 8.744855 4.145225 10.933481 11.326730 12.942022 8.736937 9.724676 9.643072 9.685391 7.360926 8.872913 7.349238 6.239976 6.306564 4.951758 4.998534 11.960372 12.522181 2.749776 2.398977 2.398964 1.390645 1.392451 0.000000 4.881611 12.180868 2.042144 3.228219 8.065085 3.931741 4.626251 4.144437 3.187743 1.090441 4.108007 2.176310 4.283319 2.166598 4.954629 5.131433 6.172726 6.324168 6.764666 3.599681 4.679572 8.817278 9.944557 8.695591 10.877989 9.741075 10.766688 0.000000 2.716521 11.532660 2.676979 3.361282 6.353162 2.072118 3.275833 3.980166 2.174718 4.028650 1.087598 4.171587 2.792292 5.029308 3.001749 3.976029 4.251343 4.997492 5.101746 2.737582 4.142378 7.450154 8.196475 8.057330 9.417700 9.291626 9.891821 4.501231 0.000000 4.032466 10.796660 3.347120 2.693791 6.236134 2.070902 2.575463 4.243448 2.161253 4.341557 1.088081 3.874703 2.726546 5.311337 3.515667 3.352570 4.583608 4.457412 4.971963 3.339150 3.815557 7.100526 7.666459 7.729916 8.762867 8.812914 9.265921 5.027113 1.773013 0.000000 5.744490 12.001504 2.774108 2.086345 8.309867 2.862067 2.863141 3.194544 2.868732 2.180993 3.406703 1.093491 4.254036 3.470187 5.390606 4.763826 6.633980 6.132757 6.943003 3.053144 3.020541 8.924727 9.821129 8.944874 10.675649 9.867155 10.678653 2.383744 4.266017 3.974143 0.000000 6.086673 10.680715 3.240180 2.058157 7.639401 4.265664 4.290249 4.975261 3.196078 2.198191 4.295140 1.089627 4.087782 2.684270 5.318548 4.169632 6.331116 5.394376 6.356150 4.678521 4.700771 8.027464 8.965288 7.824383 9.661231 8.603845 9.478576 2.805560 5.176604 4.694271 1.788634 0.000000 4.291527 10.476194 2.691050 3.957957 6.479526 5.512458 6.385891 6.383944 3.635984 2.157118 5.002726 3.488001 3.793384 1.092396 4.066425 4.444944 4.872505 5.206461 5.382724 5.519136 6.808354 7.156530 8.438100 6.825285 9.321302 7.882917 9.056431 2.520191 5.194158 5.785489 4.307003 3.749773 0.000000 5.739765 10.560022 3.392391 3.762523 7.371040 5.765550 6.298951 6.404053 4.087520 2.150042 5.507395 2.890243 4.505400 1.093440 5.218934 4.801176 6.041130 5.688418 6.243347 5.832962 6.621752 7.803974 9.009221 7.322566 9.717235 8.168617 9.321543 2.483239 6.005280 6.177176 3.709858 2.660745 1.774094 0.000000 4.583442 9.172431 2.765390 2.881138 5.646509 5.201473 5.832009 6.425780 2.994919 2.167307 4.536231 2.757047 2.940271 1.092732 3.679510 3.104635 4.389711 3.923936 4.487228 5.606293 6.487428 6.116780 7.299552 5.775386 8.082097 6.728383 7.811932 3.075926 5.005132 5.045393 3.816624 2.749323 1.776377 1.775745 0.000000 4.917645 7.912966 3.829151 2.293229 4.572043 4.655059 4.906269 6.524976 2.697581 4.022321 3.663940 3.481835 2.137157 4.037827 3.363775 1.080786 3.847920 2.132248 3.370439 5.720117 6.032141 4.895465 5.615563 5.079026 6.408158 5.935921 6.531660 5.095682 4.375729 3.410392 4.312241 3.566577 4.732848 4.689932 3.171034 0.000000 2.791575 8.407140 5.080188 5.828253 2.545898 6.640085 7.687850 8.549154 4.746734 6.073471 5.254848 6.740203 3.423672 5.767824 2.156051 3.848983 1.081845 3.392155 2.144266 7.261574 8.705658 3.915244 4.884275 4.602592 6.204172 5.982456 6.645822 6.849829 4.815139 5.389223 7.520724 7.290194 5.429656 6.777069 5.215672 4.929726 0.000000 5.626261 5.665911 5.672279 4.679309 2.728433 6.790672 7.172500 8.803650 4.681027 5.994249 5.548165 5.790688 3.419022 5.551757 3.858768 2.147560 3.401150 1.081561 2.158407 7.857213 8.367461 2.586904 3.219155 2.901638 3.972724 3.713396 4.161430 7.078003 5.938904 5.180686 6.705303 5.785289 5.949576 6.203947 4.502500 2.452879 4.291724 0.000000 4.251858 13.638653 2.854685 4.155415 8.629379 2.130114 3.236603 2.152549 3.419659 3.692193 2.834014 4.043283 4.688011 5.061292 5.028426 5.910934 6.397488 7.123926 7.322637 1.077567 3.156294 9.689747 10.593052 10.053365 11.758564 11.268445 12.047741 3.455990 2.696955 3.811765 3.634247 5.111212 5.177905 5.770143 5.571735 6.071442 6.893784 8.044179 0.000000 7.634108 14.530555 5.427515 4.747573 10.646217 3.135844 2.099308 2.154223 5.183380 5.518245 4.480859 4.582403 6.606388 6.965668 7.608335 7.176103 8.896127 8.524616 9.297866 3.141270 1.078823 11.364633 11.995846 11.700550 12.917151 12.636217 13.200719 5.449750 5.178175 4.669846 3.595588 5.180959 7.657985 7.283869 7.259130 6.705558 9.706314 9.073839 4.169310 0.000000 7.194109 4.888409 8.505803 7.919114 2.605874 9.362866 9.863246 11.532352 7.529189 9.177784 7.964678 9.157328 6.081383 8.749829 5.774872 5.259545 4.640833 3.969759 3.567603 10.449403 11.141751 2.143952 1.082857 3.400395 2.158845 3.882065 3.388548 10.211903 7.979963 7.444719 9.999310 9.314651 8.865558 9.521221 7.767588 5.843074 4.821996 3.626628 10.502758 11.901277 0.000000 6.304947 4.885084 6.846609 6.660755 2.649412 8.849853 9.510753 10.692751 6.422815 6.999900 7.583507 7.362894 5.065600 5.966486 4.875505 4.326484 3.955131 3.253483 3.002271 9.629397 10.562070 2.148440 3.401219 1.083084 3.882802 2.155642 3.388175 7.948397 7.727364 7.561542 8.423874 7.276127 5.926571 6.481104 5.014326 4.901109 4.306367 3.119177 9.521301 11.371690 4.285126 0.000000 9.408833 2.870235 10.307928 9.418718 4.541983 11.251559 11.585233 13.375013 9.320633 10.724777 9.925192 10.565675 7.928490 10.114370 7.852522 6.839394 6.765153 5.537801 5.499110 12.385766 12.860925 3.387760 2.154120 3.882117 1.082317 3.410811 2.154379 11.794709 10.108964 9.363495 11.461956 10.488511 10.330105 10.697353 9.050706 7.156667 7.031671 4.781303 12.528419 13.518759 2.495017 4.965115 0.000000 8.740261 2.868116 8.975351 8.375962 4.564577 10.819021 11.277235 12.647458 8.441160 8.917390 9.613507 9.040230 7.169121 7.814975 7.208844 6.140626 6.308383 5.040496 5.144241 11.692005 12.351835 3.388497 3.881625 2.152220 3.410120 1.082306 2.155389 9.884729 9.903356 9.449566 10.103022 8.712617 7.935626 8.092174 6.818347 6.399442 6.684250 4.400239 11.707625 13.044534 4.964366 2.491148 4.301677 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3878419 0.0635281 0.0608489 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= 1.33D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.51D-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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96625216098 -2044.96625216 1 2.038167435992e+03 -1.017931152237e+04 3.410441848153e+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. PT722.100S Tue Jul 6 11:11:44 2021 GINC-CIBELES19 PAULAPLA 06-Jul-2021 0 Wavefunction difenoconazole_RR CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9662522 RMSD=6.803e-09 Dipole=-0.917812,-1.1839508,-0.5488476 Quadrupole=-13.9253081,4.5494695,9.3758386,-18.0110254,-9.7034621,5.1899806 PG=C01 [X(C19H17Cl2N3O3)] 0 1.68410571 -0.5642664996 3.0422783356 0 -7.1643484982 -1.6207693433 -2.8443547287 0 3.3265315687 -0.2822876345 0.4527880648 0 2.4775923577 1.0335224342 -1.2031759632 0 -3.0090983718 -0.9078125668 1.3004085984 0 4.0480659044 2.4865411842 0.6705938828 0 4.2399188436 3.4426927071 -0.2824409418 0 6.2239771704 2.6105060629 0.4162275594 0 2.3674212035 0.7324838805 0.1834811381 0 3.7642070146 -0.8570744525 -0.8050440973 0 2.7261067617 1.9879225779 1.0083935216 0 3.6167310884 0.3337279826 -1.7425802219 0 0.9361441391 0.2798151323 0.4964400632 0 2.9263736609 -2.0665592583 -1.187582178 0 0.5449504052 -0.294701174 1.7144118031 0 -0.0662809934 0.4532730687 -0.462810667 0 -0.7625631158 -0.697624138 1.9554117117 0 -1.3852712565 0.0689837601 -0.2491217375 0 -1.7260402149 -0.5150658753 0.9674003897 0 5.2387258561 1.9981921362 1.0601609926 0 5.5554155047 3.4794593372 -0.3938532485 0 -3.9559127892 -1.0585165195 0.2847812565 0 -5.0467246543 -0.1991389044 0.2692645507 0 -3.8326023792 -2.0919575875 -0.6391203555 0 -6.0415195747 -0.3724007724 -0.6919952135 0 -4.8191894303 -2.2656183085 -1.6053595621 0 -5.9111125011 -1.4016378871 -1.6180402509 0 4.8098501613 -1.1324280582 -0.6640729563 0 2.7060565806 1.7578172306 2.0711819073 0 2.0008922897 2.7715743902 0.798933762 0 4.497824354 0.9809960369 -1.7215769003 0 3.3841033495 0.0532167307 -2.769460917 0 2.9500940142 -2.8106881716 -0.3881836151 0 3.3306655813 -2.52046375 -2.0964993995 0 1.8876933036 -1.7815295334 -1.3718768096 0 0.1975698832 0.9012794792 -1.4103184717 0 -1.0412972883 -1.1508438216 2.8973717796 0 -2.1276709802 0.2248521039 -1.0200442777 0 5.3368462073 1.2266228225 1.8059521761 0 6.0487886455 4.1589921001 -1.0711107388 0 -5.1160171346 0.5961137999 1.0009419273 0 -2.9722084904 -2.7489128586 -0.6044208014 0 -6.8989441867 0.2876069776 -0.7169364742 0 -4.7397880963 -3.0644814909 -2.3312380115 Gaussian 16 6-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_RR/water/CONF5 #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_RR CONF55 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 2685.7800985078 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 -0.0530168068 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.680065 0.000000 3.079372 11.077962 0.000000 4.605044 10.134385 2.279094 0.000000 5.017798 5.912146 6.422612 6.335652 0.000000 4.529969 12.447614 2.869576 2.844058 7.856327 0.000000 5.800143 12.738107 3.905165 3.123724 8.601195 1.363565 0.000000 6.130722 14.414658 4.094482 4.375471 9.920183 2.194233 2.262114 0.000000 3.212663 10.274251 1.422034 1.423229 5.731061 2.477612 3.326945 4.295831 0.000000 4.383429 11.143399 1.450545 2.321259 7.093178 3.665767 4.357455 4.423357 2.335570 0.000000 3.425802 11.211041 2.413102 2.421503 6.431418 1.452689 2.464597 3.601856 1.544429 3.529903 0.000000 5.237968 11.012068 2.298550 1.441633 7.396135 3.262524 3.490850 4.079449 2.330127 1.522739 3.331280 0.000000 2.784459 8.966109 2.455976 2.415126 4.197828 3.818904 4.639545 5.779250 1.533430 3.314260 2.526597 3.493088 0.000000 4.657449 10.235541 2.456535 3.132436 6.539313 5.043980 5.735550 5.943175 3.166526 1.520248 4.615327 2.558514 3.507480 0.000000 1.770189 9.053955 3.054348 3.743207 3.630230 4.593113 5.622128 6.509751 2.592346 4.126443 3.235162 4.667071 1.402340 4.151172 0.000000 4.047825 7.768910 3.590341 2.712217 3.690755 4.727223 5.245238 6.707735 2.533487 4.062853 3.509561 3.900856 1.398251 3.978798 2.381883 0.000000 2.680532 8.054366 4.376194 4.844807 2.349495 5.910314 6.868408 7.881913 3.870626 5.304450 4.503312 5.823835 2.443275 5.035936 1.389251 2.767160 0.000000 4.544821 6.556541 4.776731 4.094175 2.447854 6.017609 6.559404 8.050012 3.835372 5.261536 4.708195 5.226905 2.447301 4.902197 2.777316 1.390351 2.415662 0.000000 3.992071 6.732552 5.084043 4.977957 1.382528 6.514449 7.267642 8.560127 4.350556 5.779390 5.107665 6.050591 2.817954 5.356868 2.400830 2.395409 1.392042 1.391820 0.000000 4.809398 13.497347 3.037429 3.698262 8.748096 1.344589 2.210606 1.326763 3.258063 3.715608 2.513173 3.640971 4.667206 5.188596 5.264687 5.731432 6.639606 7.022350 7.404933 0.000000 6.568543 13.921555 4.453702 4.013802 9.770853 2.095480 1.320718 1.363189 4.247646 4.709887 3.492272 3.933597 5.689289 6.188715 6.617691 6.384828 7.929939 7.734690 8.415987 2.099667 0.000000 6.297450 4.516822 7.325623 6.926805 1.396663 8.762417 9.367726 10.821699 6.572861 7.799266 7.379281 7.962002 5.076234 7.109843 4.783830 4.239533 3.621979 2.857360 2.394502 9.720394 10.560262 0.000000 7.288827 4.024921 8.375680 7.765493 2.391108 9.491531 9.990449 11.616558 7.472940 8.900536 8.108419 8.909934 6.006307 8.317449 5.776194 5.076061 4.630942 3.707675 3.407954 10.547240 11.241761 1.388755 0.000000 6.805924 4.023134 7.464608 7.064371 2.417050 9.207765 9.794140 11.151758 6.862539 7.698310 7.897872 7.911646 5.445709 6.781240 5.285093 4.549117 4.254516 3.288038 3.083034 10.094844 10.919511 1.391690 2.425287 0.000000 8.582942 2.729802 9.438169 8.649462 3.667686 10.574967 10.974090 12.671555 8.526284 9.818348 9.237625 9.740850 7.108133 9.139961 7.012733 6.036368 5.914551 4.698043 4.625723 11.659061 12.223527 2.403040 1.394151 2.799819 0.000000 8.172392 2.729599 8.632632 8.018049 3.682873 10.314611 10.788993 12.239891 7.989740 8.734941 9.047420 8.828374 6.634807 7.759376 6.609039 5.593561 5.620846 4.368242 4.387608 11.244854 11.920826 2.403117 2.799344 1.391808 2.431583 0.000000 8.950257 1.767050 9.532856 8.744855 4.145225 10.933481 11.326730 12.942022 8.736937 9.724676 9.643072 9.685391 7.360926 8.872913 7.349238 6.239976 6.306564 4.951758 4.998534 11.960372 12.522181 2.749776 2.398977 2.398964 1.390645 1.392451 0.000000 4.881611 12.180868 2.042144 3.228219 8.065085 3.931741 4.626251 4.144437 3.187743 1.090441 4.108007 2.176310 4.283319 2.166598 4.954629 5.131433 6.172726 6.324168 6.764666 3.599681 4.679572 8.817278 9.944557 8.695591 10.877989 9.741075 10.766688 0.000000 2.716521 11.532660 2.676979 3.361282 6.353162 2.072118 3.275833 3.980166 2.174718 4.028650 1.087598 4.171587 2.792292 5.029308 3.001749 3.976029 4.251343 4.997492 5.101746 2.737582 4.142378 7.450154 8.196475 8.057330 9.417700 9.291626 9.891821 4.501231 0.000000 4.032466 10.796660 3.347120 2.693791 6.236134 2.070902 2.575463 4.243448 2.161253 4.341557 1.088081 3.874703 2.726546 5.311337 3.515667 3.352570 4.583608 4.457412 4.971963 3.339150 3.815557 7.100526 7.666459 7.729916 8.762867 8.812914 9.265921 5.027113 1.773013 0.000000 5.744490 12.001504 2.774108 2.086345 8.309867 2.862067 2.863141 3.194544 2.868732 2.180993 3.406703 1.093491 4.254036 3.470187 5.390606 4.763826 6.633980 6.132757 6.943003 3.053144 3.020541 8.924727 9.821129 8.944874 10.675649 9.867155 10.678653 2.383744 4.266017 3.974143 0.000000 6.086673 10.680715 3.240180 2.058157 7.639401 4.265664 4.290249 4.975261 3.196078 2.198191 4.295140 1.089627 4.087782 2.684270 5.318548 4.169632 6.331116 5.394376 6.356150 4.678521 4.700771 8.027464 8.965288 7.824383 9.661231 8.603845 9.478576 2.805560 5.176604 4.694271 1.788634 0.000000 4.291527 10.476194 2.691050 3.957957 6.479526 5.512458 6.385891 6.383944 3.635984 2.157118 5.002726 3.488001 3.793384 1.092396 4.066425 4.444944 4.872505 5.206461 5.382724 5.519136 6.808354 7.156530 8.438100 6.825285 9.321302 7.882917 9.056431 2.520191 5.194158 5.785489 4.307003 3.749773 0.000000 5.739765 10.560022 3.392391 3.762523 7.371040 5.765550 6.298951 6.404053 4.087520 2.150042 5.507395 2.890243 4.505400 1.093440 5.218934 4.801176 6.041130 5.688418 6.243347 5.832962 6.621752 7.803974 9.009221 7.322566 9.717235 8.168617 9.321543 2.483239 6.005280 6.177176 3.709858 2.660745 1.774094 0.000000 4.583442 9.172431 2.765390 2.881138 5.646509 5.201473 5.832009 6.425780 2.994919 2.167307 4.536231 2.757047 2.940271 1.092732 3.679510 3.104635 4.389711 3.923936 4.487228 5.606293 6.487428 6.116780 7.299552 5.775386 8.082097 6.728383 7.811932 3.075926 5.005132 5.045393 3.816624 2.749323 1.776377 1.775745 0.000000 4.917645 7.912966 3.829151 2.293229 4.572043 4.655059 4.906269 6.524976 2.697581 4.022321 3.663940 3.481835 2.137157 4.037827 3.363775 1.080786 3.847920 2.132248 3.370439 5.720117 6.032141 4.895465 5.615563 5.079026 6.408158 5.935921 6.531660 5.095682 4.375729 3.410392 4.312241 3.566577 4.732848 4.689932 3.171034 0.000000 2.791575 8.407140 5.080188 5.828253 2.545898 6.640085 7.687850 8.549154 4.746734 6.073471 5.254848 6.740203 3.423672 5.767824 2.156051 3.848983 1.081845 3.392155 2.144266 7.261574 8.705658 3.915244 4.884275 4.602592 6.204172 5.982456 6.645822 6.849829 4.815139 5.389223 7.520724 7.290194 5.429656 6.777069 5.215672 4.929726 0.000000 5.626261 5.665911 5.672279 4.679309 2.728433 6.790672 7.172500 8.803650 4.681027 5.994249 5.548165 5.790688 3.419022 5.551757 3.858768 2.147560 3.401150 1.081561 2.158407 7.857213 8.367461 2.586904 3.219155 2.901638 3.972724 3.713396 4.161430 7.078003 5.938904 5.180686 6.705303 5.785289 5.949576 6.203947 4.502500 2.452879 4.291724 0.000000 4.251858 13.638653 2.854685 4.155415 8.629379 2.130114 3.236603 2.152549 3.419659 3.692193 2.834014 4.043283 4.688011 5.061292 5.028426 5.910934 6.397488 7.123926 7.322637 1.077567 3.156294 9.689747 10.593052 10.053365 11.758564 11.268445 12.047741 3.455990 2.696955 3.811765 3.634247 5.111212 5.177905 5.770143 5.571735 6.071442 6.893784 8.044179 0.000000 7.634108 14.530555 5.427515 4.747573 10.646217 3.135844 2.099308 2.154223 5.183380 5.518245 4.480859 4.582403 6.606388 6.965668 7.608335 7.176103 8.896127 8.524616 9.297866 3.141270 1.078823 11.364633 11.995846 11.700550 12.917151 12.636217 13.200719 5.449750 5.178175 4.669846 3.595588 5.180959 7.657985 7.283869 7.259130 6.705558 9.706314 9.073839 4.169310 0.000000 7.194109 4.888409 8.505803 7.919114 2.605874 9.362866 9.863246 11.532352 7.529189 9.177784 7.964678 9.157328 6.081383 8.749829 5.774872 5.259545 4.640833 3.969759 3.567603 10.449403 11.141751 2.143952 1.082857 3.400395 2.158845 3.882065 3.388548 10.211903 7.979963 7.444719 9.999310 9.314651 8.865558 9.521221 7.767588 5.843074 4.821996 3.626628 10.502758 11.901277 0.000000 6.304947 4.885084 6.846609 6.660755 2.649412 8.849853 9.510753 10.692751 6.422815 6.999900 7.583507 7.362894 5.065600 5.966486 4.875505 4.326484 3.955131 3.253483 3.002271 9.629397 10.562070 2.148440 3.401219 1.083084 3.882802 2.155642 3.388175 7.948397 7.727364 7.561542 8.423874 7.276127 5.926571 6.481104 5.014326 4.901109 4.306367 3.119177 9.521301 11.371690 4.285126 0.000000 9.408833 2.870235 10.307928 9.418718 4.541983 11.251559 11.585233 13.375013 9.320633 10.724777 9.925192 10.565675 7.928490 10.114370 7.852522 6.839394 6.765153 5.537801 5.499110 12.385766 12.860925 3.387760 2.154120 3.882117 1.082317 3.410811 2.154379 11.794709 10.108964 9.363495 11.461956 10.488511 10.330105 10.697353 9.050706 7.156667 7.031671 4.781303 12.528419 13.518759 2.495017 4.965115 0.000000 8.740261 2.868116 8.975351 8.375962 4.564577 10.819021 11.277235 12.647458 8.441160 8.917390 9.613507 9.040230 7.169121 7.814975 7.208844 6.140626 6.308383 5.040496 5.144241 11.692005 12.351835 3.388497 3.881625 2.152220 3.410120 1.082306 2.155389 9.884729 9.903356 9.449566 10.103022 8.712617 7.935626 8.092174 6.818347 6.399442 6.684250 4.400239 11.707625 13.044534 4.964366 2.491148 4.301677 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3878419 0.0635281 0.0608489 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= 1.33D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.51D-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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96625216098 -2044.96625216 1 2.038167435992e+03 -1.017931152237e+04 3.410441848153e+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 4.7341 261.89 0.0431 0.000 103 107 0.15382 105 106 0.65944 -2044.79227536 2 Singlet-A 5.0063 247.66 0.1444 0.000 101 107 0.13946 103 107 0.10738 104 106 0.26365 105 107 0.54573 105 108 -0.18736 105 109 0.18670 3 Singlet-A 5.0625 244.91 0.1179 0.000 101 107 -0.15832 103 107 -0.11361 103 109 0.12469 104 106 -0.21222 105 107 0.39093 105 108 0.44656 105 109 -0.11077 4 Singlet-A 5.2761 234.99 0.0818 0.000 101 107 0.10867 103 106 0.16287 104 106 0.49179 104 108 0.11167 105 107 -0.14060 105 108 0.40335 5 Singlet-A 5.3780 230.54 0.0400 0.000 103 106 0.16401 104 106 -0.20049 104 107 0.24340 105 108 0.11320 105 109 0.57293 6 Singlet-A 5.5350 224.00 0.0093 0.000 101 107 0.16123 103 106 0.16703 103 107 -0.28833 103 108 0.11995 104 106 -0.17077 104 108 0.47370 104 109 -0.14971 105 106 0.15200 105 108 -0.12807 7 Singlet-A 5.5868 221.92 0.2184 0.000 103 106 0.51772 103 107 0.10975 104 107 -0.36378 104 108 -0.11564 104 109 0.15771 8 Singlet-A 5.6652 218.85 0.0379 0.000 103 106 -0.17726 104 107 -0.28561 104 109 0.10073 105 109 0.16127 105 110 0.46725 105 111 0.14351 105 112 0.20902 9 Singlet-A 5.7211 216.71 0.0075 0.000 100 106 0.16963 101 106 0.11108 102 106 0.57157 102 108 -0.21079 102 109 0.10109 103 108 0.10729 104 107 -0.12734 105 110 -0.12716 10 Singlet-A 5.7453 215.80 0.0322 0.000 101 106 -0.22138 102 106 0.15760 103 106 0.21871 103 108 0.21626 104 107 0.32598 104 109 0.22371 105 109 -0.15671 105 110 0.20548 105 112 0.24460 PT41592.100S Tue Jul 6 11:55:12 2021 GINC-CIBELES19 PAULAPLA 06-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9662522 RMSD=7.491e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.68410571 -0.5642664996 3.0422783356 0 -7.1643484982 -1.6207693433 -2.8443547287 0 3.3265315687 -0.2822876345 0.4527880648 0 2.4775923577 1.0335224342 -1.2031759632 0 -3.0090983718 -0.9078125668 1.3004085984 0 4.0480659044 2.4865411842 0.6705938828 0 4.2399188436 3.4426927071 -0.2824409418 0 6.2239771704 2.6105060629 0.4162275594 0 2.3674212035 0.7324838805 0.1834811381 0 3.7642070146 -0.8570744525 -0.8050440973 0 2.7261067617 1.9879225779 1.0083935216 0 3.6167310884 0.3337279826 -1.7425802219 0 0.9361441391 0.2798151323 0.4964400632 0 2.9263736609 -2.0665592583 -1.187582178 0 0.5449504052 -0.294701174 1.7144118031 0 -0.0662809934 0.4532730687 -0.462810667 0 -0.7625631158 -0.697624138 1.9554117117 0 -1.3852712565 0.0689837601 -0.2491217375 0 -1.7260402149 -0.5150658753 0.9674003897 0 5.2387258561 1.9981921362 1.0601609926 0 5.5554155047 3.4794593372 -0.3938532485 0 -3.9559127892 -1.0585165195 0.2847812565 0 -5.0467246543 -0.1991389044 0.2692645507 0 -3.8326023792 -2.0919575875 -0.6391203555 0 -6.0415195747 -0.3724007724 -0.6919952135 0 -4.8191894303 -2.2656183085 -1.6053595621 0 -5.9111125011 -1.4016378871 -1.6180402509 0 4.8098501613 -1.1324280582 -0.6640729563 0 2.7060565806 1.7578172306 2.0711819073 0 2.0008922897 2.7715743902 0.798933762 0 4.497824354 0.9809960369 -1.7215769003 0 3.3841033495 0.0532167307 -2.769460917 0 2.9500940142 -2.8106881716 -0.3881836151 0 3.3306655813 -2.52046375 -2.0964993995 0 1.8876933036 -1.7815295334 -1.3718768096 0 0.1975698832 0.9012794792 -1.4103184717 0 -1.0412972883 -1.1508438216 2.8973717796 0 -2.1276709802 0.2248521039 -1.0200442777 0 5.3368462073 1.2266228225 1.8059521761 0 6.0487886455 4.1589921001 -1.0711107388 0 -5.1160171346 0.5961137999 1.0009419273 0 -2.9722084904 -2.7489128586 -0.6044208014 0 -6.8989441867 0.2876069776 -0.7169364742 0 -4.7397880963 -3.0644814909 -2.3312380115 Gaussian 16 6-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_RR/water/CONF5 #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_RR CONF55 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 2685.7800985078 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 -0.0530168068 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.680065 0.000000 3.079372 11.077962 0.000000 4.605044 10.134385 2.279094 0.000000 5.017798 5.912146 6.422612 6.335652 0.000000 4.529969 12.447614 2.869576 2.844058 7.856327 0.000000 5.800143 12.738107 3.905165 3.123724 8.601195 1.363565 0.000000 6.130722 14.414658 4.094482 4.375471 9.920183 2.194233 2.262114 0.000000 3.212663 10.274251 1.422034 1.423229 5.731061 2.477612 3.326945 4.295831 0.000000 4.383429 11.143399 1.450545 2.321259 7.093178 3.665767 4.357455 4.423357 2.335570 0.000000 3.425802 11.211041 2.413102 2.421503 6.431418 1.452689 2.464597 3.601856 1.544429 3.529903 0.000000 5.237968 11.012068 2.298550 1.441633 7.396135 3.262524 3.490850 4.079449 2.330127 1.522739 3.331280 0.000000 2.784459 8.966109 2.455976 2.415126 4.197828 3.818904 4.639545 5.779250 1.533430 3.314260 2.526597 3.493088 0.000000 4.657449 10.235541 2.456535 3.132436 6.539313 5.043980 5.735550 5.943175 3.166526 1.520248 4.615327 2.558514 3.507480 0.000000 1.770189 9.053955 3.054348 3.743207 3.630230 4.593113 5.622128 6.509751 2.592346 4.126443 3.235162 4.667071 1.402340 4.151172 0.000000 4.047825 7.768910 3.590341 2.712217 3.690755 4.727223 5.245238 6.707735 2.533487 4.062853 3.509561 3.900856 1.398251 3.978798 2.381883 0.000000 2.680532 8.054366 4.376194 4.844807 2.349495 5.910314 6.868408 7.881913 3.870626 5.304450 4.503312 5.823835 2.443275 5.035936 1.389251 2.767160 0.000000 4.544821 6.556541 4.776731 4.094175 2.447854 6.017609 6.559404 8.050012 3.835372 5.261536 4.708195 5.226905 2.447301 4.902197 2.777316 1.390351 2.415662 0.000000 3.992071 6.732552 5.084043 4.977957 1.382528 6.514449 7.267642 8.560127 4.350556 5.779390 5.107665 6.050591 2.817954 5.356868 2.400830 2.395409 1.392042 1.391820 0.000000 4.809398 13.497347 3.037429 3.698262 8.748096 1.344589 2.210606 1.326763 3.258063 3.715608 2.513173 3.640971 4.667206 5.188596 5.264687 5.731432 6.639606 7.022350 7.404933 0.000000 6.568543 13.921555 4.453702 4.013802 9.770853 2.095480 1.320718 1.363189 4.247646 4.709887 3.492272 3.933597 5.689289 6.188715 6.617691 6.384828 7.929939 7.734690 8.415987 2.099667 0.000000 6.297450 4.516822 7.325623 6.926805 1.396663 8.762417 9.367726 10.821699 6.572861 7.799266 7.379281 7.962002 5.076234 7.109843 4.783830 4.239533 3.621979 2.857360 2.394502 9.720394 10.560262 0.000000 7.288827 4.024921 8.375680 7.765493 2.391108 9.491531 9.990449 11.616558 7.472940 8.900536 8.108419 8.909934 6.006307 8.317449 5.776194 5.076061 4.630942 3.707675 3.407954 10.547240 11.241761 1.388755 0.000000 6.805924 4.023134 7.464608 7.064371 2.417050 9.207765 9.794140 11.151758 6.862539 7.698310 7.897872 7.911646 5.445709 6.781240 5.285093 4.549117 4.254516 3.288038 3.083034 10.094844 10.919511 1.391690 2.425287 0.000000 8.582942 2.729802 9.438169 8.649462 3.667686 10.574967 10.974090 12.671555 8.526284 9.818348 9.237625 9.740850 7.108133 9.139961 7.012733 6.036368 5.914551 4.698043 4.625723 11.659061 12.223527 2.403040 1.394151 2.799819 0.000000 8.172392 2.729599 8.632632 8.018049 3.682873 10.314611 10.788993 12.239891 7.989740 8.734941 9.047420 8.828374 6.634807 7.759376 6.609039 5.593561 5.620846 4.368242 4.387608 11.244854 11.920826 2.403117 2.799344 1.391808 2.431583 0.000000 8.950257 1.767050 9.532856 8.744855 4.145225 10.933481 11.326730 12.942022 8.736937 9.724676 9.643072 9.685391 7.360926 8.872913 7.349238 6.239976 6.306564 4.951758 4.998534 11.960372 12.522181 2.749776 2.398977 2.398964 1.390645 1.392451 0.000000 4.881611 12.180868 2.042144 3.228219 8.065085 3.931741 4.626251 4.144437 3.187743 1.090441 4.108007 2.176310 4.283319 2.166598 4.954629 5.131433 6.172726 6.324168 6.764666 3.599681 4.679572 8.817278 9.944557 8.695591 10.877989 9.741075 10.766688 0.000000 2.716521 11.532660 2.676979 3.361282 6.353162 2.072118 3.275833 3.980166 2.174718 4.028650 1.087598 4.171587 2.792292 5.029308 3.001749 3.976029 4.251343 4.997492 5.101746 2.737582 4.142378 7.450154 8.196475 8.057330 9.417700 9.291626 9.891821 4.501231 0.000000 4.032466 10.796660 3.347120 2.693791 6.236134 2.070902 2.575463 4.243448 2.161253 4.341557 1.088081 3.874703 2.726546 5.311337 3.515667 3.352570 4.583608 4.457412 4.971963 3.339150 3.815557 7.100526 7.666459 7.729916 8.762867 8.812914 9.265921 5.027113 1.773013 0.000000 5.744490 12.001504 2.774108 2.086345 8.309867 2.862067 2.863141 3.194544 2.868732 2.180993 3.406703 1.093491 4.254036 3.470187 5.390606 4.763826 6.633980 6.132757 6.943003 3.053144 3.020541 8.924727 9.821129 8.944874 10.675649 9.867155 10.678653 2.383744 4.266017 3.974143 0.000000 6.086673 10.680715 3.240180 2.058157 7.639401 4.265664 4.290249 4.975261 3.196078 2.198191 4.295140 1.089627 4.087782 2.684270 5.318548 4.169632 6.331116 5.394376 6.356150 4.678521 4.700771 8.027464 8.965288 7.824383 9.661231 8.603845 9.478576 2.805560 5.176604 4.694271 1.788634 0.000000 4.291527 10.476194 2.691050 3.957957 6.479526 5.512458 6.385891 6.383944 3.635984 2.157118 5.002726 3.488001 3.793384 1.092396 4.066425 4.444944 4.872505 5.206461 5.382724 5.519136 6.808354 7.156530 8.438100 6.825285 9.321302 7.882917 9.056431 2.520191 5.194158 5.785489 4.307003 3.749773 0.000000 5.739765 10.560022 3.392391 3.762523 7.371040 5.765550 6.298951 6.404053 4.087520 2.150042 5.507395 2.890243 4.505400 1.093440 5.218934 4.801176 6.041130 5.688418 6.243347 5.832962 6.621752 7.803974 9.009221 7.322566 9.717235 8.168617 9.321543 2.483239 6.005280 6.177176 3.709858 2.660745 1.774094 0.000000 4.583442 9.172431 2.765390 2.881138 5.646509 5.201473 5.832009 6.425780 2.994919 2.167307 4.536231 2.757047 2.940271 1.092732 3.679510 3.104635 4.389711 3.923936 4.487228 5.606293 6.487428 6.116780 7.299552 5.775386 8.082097 6.728383 7.811932 3.075926 5.005132 5.045393 3.816624 2.749323 1.776377 1.775745 0.000000 4.917645 7.912966 3.829151 2.293229 4.572043 4.655059 4.906269 6.524976 2.697581 4.022321 3.663940 3.481835 2.137157 4.037827 3.363775 1.080786 3.847920 2.132248 3.370439 5.720117 6.032141 4.895465 5.615563 5.079026 6.408158 5.935921 6.531660 5.095682 4.375729 3.410392 4.312241 3.566577 4.732848 4.689932 3.171034 0.000000 2.791575 8.407140 5.080188 5.828253 2.545898 6.640085 7.687850 8.549154 4.746734 6.073471 5.254848 6.740203 3.423672 5.767824 2.156051 3.848983 1.081845 3.392155 2.144266 7.261574 8.705658 3.915244 4.884275 4.602592 6.204172 5.982456 6.645822 6.849829 4.815139 5.389223 7.520724 7.290194 5.429656 6.777069 5.215672 4.929726 0.000000 5.626261 5.665911 5.672279 4.679309 2.728433 6.790672 7.172500 8.803650 4.681027 5.994249 5.548165 5.790688 3.419022 5.551757 3.858768 2.147560 3.401150 1.081561 2.158407 7.857213 8.367461 2.586904 3.219155 2.901638 3.972724 3.713396 4.161430 7.078003 5.938904 5.180686 6.705303 5.785289 5.949576 6.203947 4.502500 2.452879 4.291724 0.000000 4.251858 13.638653 2.854685 4.155415 8.629379 2.130114 3.236603 2.152549 3.419659 3.692193 2.834014 4.043283 4.688011 5.061292 5.028426 5.910934 6.397488 7.123926 7.322637 1.077567 3.156294 9.689747 10.593052 10.053365 11.758564 11.268445 12.047741 3.455990 2.696955 3.811765 3.634247 5.111212 5.177905 5.770143 5.571735 6.071442 6.893784 8.044179 0.000000 7.634108 14.530555 5.427515 4.747573 10.646217 3.135844 2.099308 2.154223 5.183380 5.518245 4.480859 4.582403 6.606388 6.965668 7.608335 7.176103 8.896127 8.524616 9.297866 3.141270 1.078823 11.364633 11.995846 11.700550 12.917151 12.636217 13.200719 5.449750 5.178175 4.669846 3.595588 5.180959 7.657985 7.283869 7.259130 6.705558 9.706314 9.073839 4.169310 0.000000 7.194109 4.888409 8.505803 7.919114 2.605874 9.362866 9.863246 11.532352 7.529189 9.177784 7.964678 9.157328 6.081383 8.749829 5.774872 5.259545 4.640833 3.969759 3.567603 10.449403 11.141751 2.143952 1.082857 3.400395 2.158845 3.882065 3.388548 10.211903 7.979963 7.444719 9.999310 9.314651 8.865558 9.521221 7.767588 5.843074 4.821996 3.626628 10.502758 11.901277 0.000000 6.304947 4.885084 6.846609 6.660755 2.649412 8.849853 9.510753 10.692751 6.422815 6.999900 7.583507 7.362894 5.065600 5.966486 4.875505 4.326484 3.955131 3.253483 3.002271 9.629397 10.562070 2.148440 3.401219 1.083084 3.882802 2.155642 3.388175 7.948397 7.727364 7.561542 8.423874 7.276127 5.926571 6.481104 5.014326 4.901109 4.306367 3.119177 9.521301 11.371690 4.285126 0.000000 9.408833 2.870235 10.307928 9.418718 4.541983 11.251559 11.585233 13.375013 9.320633 10.724777 9.925192 10.565675 7.928490 10.114370 7.852522 6.839394 6.765153 5.537801 5.499110 12.385766 12.860925 3.387760 2.154120 3.882117 1.082317 3.410811 2.154379 11.794709 10.108964 9.363495 11.461956 10.488511 10.330105 10.697353 9.050706 7.156667 7.031671 4.781303 12.528419 13.518759 2.495017 4.965115 0.000000 8.740261 2.868116 8.975351 8.375962 4.564577 10.819021 11.277235 12.647458 8.441160 8.917390 9.613507 9.040230 7.169121 7.814975 7.208844 6.140626 6.308383 5.040496 5.144241 11.692005 12.351835 3.388497 3.881625 2.152220 3.410120 1.082306 2.155389 9.884729 9.903356 9.449566 10.103022 8.712617 7.935626 8.092174 6.818347 6.399442 6.684250 4.400239 11.707625 13.044534 4.964366 2.491148 4.301677 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3878419 0.0635281 0.0608489 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= 1.12D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.44D-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= 1334 1334 1334 1334 1334 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97115015614 -2045.05380345592 -0.082653299784 -2045.05373543909 0.000068016830 -2045.05434350250 -0.000608063408 -2045.05438973071 -0.000046228214 -2045.05439621718 -0.000006486471 -2045.05439678399 -0.000000566809 -2045.05439681775 -0.000000033758 -2045.05439682359 -0.000000005841 -2045.05439682419 -0.000000000601 -2045.05439682433 -0.000000000140 -2045.05439682411 0.000000000222 -2045.05439682 12 2.037753430234e+03 -1.017944711622e+04 3.410903303096e+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. PT30658.500S Tue Jul 6 12:27:14 2021 GINC-CIBELES19 PAULAPLA 06-Jul-2021 0 Single Point difenoconazole_RRCONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0543968 RMSD=4.396e-09 Dipole=-0.9252698,-1.164765,-0.4777466 Quadrupole=-14.0278755,4.6820127,9.3458629,-17.7967561,-9.781415,4.9313917 PG=C01 [X(C19H17Cl2N3O3)] 0 1.68410571 -0.5642664996 3.0422783356 0 -7.1643484982 -1.6207693433 -2.8443547287 0 3.3265315687 -0.2822876345 0.4527880648 0 2.4775923577 1.0335224342 -1.2031759632 0 -3.0090983718 -0.9078125668 1.3004085984 0 4.0480659044 2.4865411842 0.6705938828 0 4.2399188436 3.4426927071 -0.2824409418 0 6.2239771704 2.6105060629 0.4162275594 0 2.3674212035 0.7324838805 0.1834811381 0 3.7642070146 -0.8570744525 -0.8050440973 0 2.7261067617 1.9879225779 1.0083935216 0 3.6167310884 0.3337279826 -1.7425802219 0 0.9361441391 0.2798151323 0.4964400632 0 2.9263736609 -2.0665592583 -1.187582178 0 0.5449504052 -0.294701174 1.7144118031 0 -0.0662809934 0.4532730687 -0.462810667 0 -0.7625631158 -0.697624138 1.9554117117 0 -1.3852712565 0.0689837601 -0.2491217375 0 -1.7260402149 -0.5150658753 0.9674003897 0 5.2387258561 1.9981921362 1.0601609926 0 5.5554155047 3.4794593372 -0.3938532485 0 -3.9559127892 -1.0585165195 0.2847812565 0 -5.0467246543 -0.1991389044 0.2692645507 0 -3.8326023792 -2.0919575875 -0.6391203555 0 -6.0415195747 -0.3724007724 -0.6919952135 0 -4.8191894303 -2.2656183085 -1.6053595621 0 -5.9111125011 -1.4016378871 -1.6180402509 0 4.8098501613 -1.1324280582 -0.6640729563 0 2.7060565806 1.7578172306 2.0711819073 0 2.0008922897 2.7715743902 0.798933762 0 4.497824354 0.9809960369 -1.7215769003 0 3.3841033495 0.0532167307 -2.769460917 0 2.9500940142 -2.8106881716 -0.3881836151 0 3.3306655813 -2.52046375 -2.0964993995 0 1.8876933036 -1.7815295334 -1.3718768096 0 0.1975698832 0.9012794792 -1.4103184717 0 -1.0412972883 -1.1508438216 2.8973717796 0 -2.1276709802 0.2248521039 -1.0200442777 0 5.3368462073 1.2266228225 1.8059521761 0 6.0487886455 4.1589921001 -1.0711107388 0 -5.1160171346 0.5961137999 1.0009419273 0 -2.9722084904 -2.7489128586 -0.6044208014 0 -6.8989441867 0.2876069776 -0.7169364742 0 -4.7397880963 -3.0644814909 -2.3312380115