Gaussian 16 GINC-CIBELES2-244 PAULAPLA Optimization difenoconazole_RR CONF98 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-2508612/Gau-29639.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508612/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF98/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 CONF98 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 1.7326 1.7321 1.3927 1.4228 1.406 1.4214 1.3644 1.3711 1.3354 1.4388 1.3338 1.3065 1.3103 1.3464 1.5331 1.5264 1.5212 1.5163 1.0908 1.088 1.0899 1.0941 1.0907 1.3933 1.3923 1.0905 1.0908 1.0901 1.3853 1.3842 1.0804 1.3856 1.0818 1.3871 1.0816 1.078 1.0786 1.3865 1.3886 1.3857 1.0819 1.3858 1.0821 1.3854 1.0811 1.3861 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 26 108.5174 109.515 120.878 122.27 109.6939 127.7163 102.2614 101.8486 106.5644 109.6842 112.7929 108.7866 109.7118 109.2072 101.4221 112.7677 106.9633 114.173 111.4165 109.6746 111.6056 108.419 108.7452 111.2956 109.0667 107.5954 103.5322 110.1796 109.3801 111.8567 113.2148 108.5739 123.2278 119.9832 116.7636 109.5201 112.6443 110.8718 107.6721 107.7337 108.2285 121.958 116.1121 121.927 122.576 119.4862 117.9375 119.5309 120.5337 119.9326 118.9463 119.4733 121.5803 116.1221 123.6033 120.1979 110.5891 123.1075 126.2811 115.5969 121.4267 122.9763 116.8872 122.4298 120.5891 119.8766 120.1537 119.9681 119.5467 121.2943 119.1574 119.4177 119.7704 120.8101 119.6813 119.5937 120.7218 119.5712 119.5462 120.882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -23.6074 -141.2041 96.8359 32.315 -90.2234 149.1289 3.6196 121.808 -118.7853 15.9068 -103.8561 136.8674 -150.5327 32.6537 -140.8935 42.6141 174.9315 0.962 -91.0544 31.8751 148.5853 81.7626 -155.3079 -38.5977 -1.0277 -179.4113 -174.5801 7.0363 -0.628 179.2291 0.5879 178.9083 0.0428 -179.8118 57.593 -63.6803 177.7646 -58.6077 -179.8809 61.5639 -178.3287 60.3981 -58.1571 44.5795 -137.3161 163.2026 -18.693 -77.649 100.4554 -28.6558 89.9534 -146.9894 92.908 -148.4828 -25.4256 -142.1699 -23.5607 99.4965 -173.111 67.0954 -54.3578 71.8146 -47.979 -169.4322 -54.0268 -173.8203 64.7264 1.4885 -179.1548 -176.6725 2.6842 -179.6209 0.1879 -1.3968 178.412 177.5481 -1.848 -1.8441 178.7598 -0.715 179.2078 179.4734 -0.6038 -177.3225 -0.393 2.0773 179.0068 178.3217 1.632 -1.5994 -178.2891 -176.4458 3.0956 0.1151 179.6565 176.9461 -2.58 0.5805 -178.9456 -0.7243 179.7548 179.7335 0.2126 -0.6581 179.9842 178.8782 -0.4795 -179.613 0.6476 -0.0972 -179.8366 -179.6928 0.0467 -0.3424 179.397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2707.9439592492 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= 1.29D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.25D-07 NBFU= 709 Berny optimization. local minimum Step number 77 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00082 0.00137 0.00262 0.00444 0.00474 0.00725 0.00834 0.00921 0.01220 0.01567 0.01895 0.01920 0.02039 0.02191 0.02228 0.02244 0.02259 0.02268 0.02272 0.02277 0.02296 0.02313 0.02397 0.02414 0.02495 0.02664 0.02697 0.02835 0.03795 0.04244 0.04840 0.04841 0.05282 0.05351 0.05441 0.05637 0.05800 0.06400 0.06845 0.07680 0.08787 0.09410 0.10128 0.10642 0.10944 0.11589 0.13303 0.13415 0.13952 0.15135 0.15284 0.15532 0.15580 0.15871 0.15938 0.15994 0.16029 0.16062 0.16114 0.16230 0.17424 0.18698 0.19798 0.21117 0.21428 0.22237 0.22513 0.22643 0.22871 0.23565 0.23630 0.24306 0.24817 0.25071 0.25624 0.26229 0.27258 0.27483 0.28940 0.30447 0.31002 0.31344 0.32963 0.33934 0.34241 0.34516 0.34621 0.34733 0.34859 0.34975 0.35067 0.35424 0.35660 0.35695 0.35787 0.35836 0.35878 0.35905 0.36006 0.36181 0.36319 0.37848 0.38224 0.39375 0.40132 0.41243 0.42408 0.42842 0.43808 0.44127 0.45435 0.46058 0.47423 0.47539 0.47959 0.48599 0.48662 0.49624 0.50890 0.51243 0.52333 0.52985 0.54527 0.56412 0.60906 -2.46594508e-05 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 3.34405 3.33950 2.67853 2.74076 2.69493 2.72719 2.61492 2.63645 2.57529 2.74420 2.53965 2.49609 2.50741 2.57524 2.91515 2.90182 2.87914 2.87364 2.06025 2.05345 2.05897 2.06574 2.05959 2.64879 2.64276 2.06633 2.06401 2.06429 2.62673 2.62621 2.04248 2.62900 2.04437 2.63013 2.04430 2.03678 2.03867 2.62528 2.63142 2.63436 2.04624 2.62976 2.04656 2.62761 2.04536 2.63134 2.04528 1.89303 1.90457 2.08022 2.13504 1.91020 2.23311 1.79113 1.79056 1.85567 1.91732 1.96338 1.89415 1.91547 1.91591 1.76516 1.95491 1.84940 1.99953 1.94879 1.93430 1.95866 1.88960 1.89086 1.93657 1.88440 1.90264 1.80533 1.91184 1.88904 1.94973 1.98086 1.92199 2.16005 2.08743 2.03553 1.90942 1.94315 1.92403 1.89400 1.89351 1.89881 2.13387 2.01813 2.13118 2.14026 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-0.00002 0.00004 -0.00007 -0.00001 -0.00000 0.00001 0.00004 0.00005 0.00003 0.00004 -0.00003 -0.00002 -0.00004 -0.00002 -0.00005 -0.00003 0.00002 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00007 -0.00004 0.00001 0.00004 0.00006 0.00008 -0.00002 -0.00001 -0.00000 0.00002 -0.00003 -0.00000 0.00002 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 3.34407 3.33951 2.67851 2.74076 2.69495 2.72720 2.61491 2.63645 2.57530 2.74420 2.53965 2.49609 2.50741 2.57524 2.91515 2.90182 2.87916 2.87364 2.06025 2.05345 2.05897 2.06574 2.05960 2.64879 2.64276 2.06633 2.06401 2.06429 2.62673 2.62621 2.04248 2.62901 2.04437 2.63013 2.04430 2.03678 2.03867 2.62528 2.63142 2.63436 2.04624 2.62976 2.04656 2.62762 2.04536 2.63134 2.04528 1.89302 1.90457 2.08019 2.13504 1.91019 2.23311 1.79113 1.79056 1.85567 1.91731 1.96337 1.89414 1.91548 1.91592 1.76517 1.95491 1.84940 1.99956 1.94878 1.93429 1.95865 1.88960 1.89086 1.93660 1.88439 1.90264 1.80536 1.91182 1.88905 1.94972 1.98084 1.92199 2.16005 2.08744 2.03553 1.90942 1.94316 1.92402 1.89400 1.89351 1.89881 2.13386 2.01813 2.13118 2.14027 2.06873 2.07418 2.08184 2.11238 2.08897 2.07430 2.09881 2.11007 2.02408 2.15518 2.10299 1.92788 2.14213 2.21310 2.00492 2.12487 2.15337 2.05625 2.10758 2.11759 2.08563 2.09042 2.10713 2.08393 2.09634 2.10291 2.07667 2.09990 2.10660 2.07827 2.09956 2.10533 2.08080 2.07816 2.12423 -0.35829 -2.40455 1.73880 0.56792 -1.56927 2.60271 -0.02402 2.03761 -2.15187 0.36883 -1.71221 2.47513 -2.75190 0.43619 -2.17170 1.03308 3.05475 0.01094 -1.59841 0.54490 2.60593 1.42618 -2.71369 -0.65266 -0.01368 3.14111 -3.05048 0.10431 -0.00498 3.12873 0.00984 3.13756 -0.00284 -3.13641 1.01308 -1.10347 3.09572 -1.00901 -3.12556 1.07363 -3.10244 1.06419 -1.01980 0.88541 -2.27681 2.94759 -0.21463 -1.25521 1.86575 -0.55644 1.49831 -2.59924 1.54946 -2.67898 -0.49334 -2.51675 -0.46201 1.72363 -3.05194 1.13793 -0.97111 1.23379 -0.85953 -2.96856 -0.99059 -3.08390 1.09025 -0.00045 -3.13700 -3.12197 0.02466 -3.13841 0.00745 -0.01601 3.12985 3.13108 -0.01075 -0.01524 3.12612 -0.00192 3.13926 3.13539 -0.00661 -3.10053 -0.00394 0.04130 3.13789 3.10534 0.01226 -0.03584 -3.12893 -3.07933 0.06195 -0.00131 3.13997 3.08487 -0.06120 0.00871 -3.13736 -0.00623 3.14099 3.13568 -0.00028 -0.00835 3.14078 3.13774 0.00368 -3.13616 0.00654 -0.00023 -3.14071 -3.13967 0.00081 -0.00564 3.13484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000040 0.001099 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.539862e-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 1.7696 1.7672 1.4174 1.4503 1.4261 1.4432 1.3838 1.3951 1.3628 1.4522 1.3439 1.3209 1.3269 1.3628 1.5426 1.5356 1.5236 1.5207 1.0902 1.0866 1.0896 1.0931 1.0899 1.4017 1.3985 1.0935 1.0922 1.0924 1.39 1.3897 1.0808 1.3912 1.0818 1.3918 1.0818 1.0778 1.0788 1.3892 1.3925 1.394 1.0828 1.3916 1.083 1.3905 1.0824 1.3924 1.0823 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 26 108.4627 109.1237 119.1877 122.3289 109.4463 127.9479 102.6245 102.5915 106.3218 109.8544 112.4931 108.5271 109.7483 109.7737 101.1364 112.008 105.963 114.5648 111.6576 110.8275 112.2227 108.2664 108.3385 110.9574 107.9684 109.013 103.4379 109.5406 108.2338 111.7111 113.4947 110.1219 123.7616 119.6011 116.6273 109.4018 111.3346 110.2386 108.5182 108.4901 108.794 122.2617 115.6302 122.1076 122.6281 118.5296 118.8418 119.2808 121.0302 119.6891 118.8487 120.2534 120.8979 115.9711 123.4823 120.4926 110.459 122.7345 126.8015 114.8734 121.7461 123.3789 117.8129 120.7567 121.3283 119.498 119.7727 120.7292 119.4005 120.1121 120.4869 118.985 120.3147 120.6995 119.0764 120.2957 120.6266 119.2211 119.07 121.7089 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 -20.5183 -137.7611 99.6355 32.5377 -89.9126 149.1235 -1.3913 116.7321 -123.3074 21.1459 -98.0887 141.8276 -157.6663 24.9985 -124.4509 59.1742 175.0273 0.6271 -91.5708 31.2305 149.3187 81.7284 -155.4703 -37.3821 -0.7852 179.9724 -174.7833 5.9744 -0.285 179.2632 0.5651 179.7691 -0.164 -179.7038 58.0561 -63.2125 177.3836 -57.8014 -179.0701 61.5261 -177.7461 60.9852 -58.4186 50.7266 -130.4581 168.8799 -12.3047 -71.9223 106.8931 -31.8885 85.8402 -148.9308 88.7697 -153.5016 -28.2727 -144.2069 -26.4782 98.7507 -174.8608 65.2014 -55.6378 70.6949 -49.2429 -170.0821 -56.7531 -176.6909 62.4699 -0.0242 -179.7392 -178.872 1.413 -179.8179 0.4262 -0.9196 179.3245 179.396 -0.6183 -0.8713 179.1144 -0.1078 179.8675 179.6473 -0.3774 -177.6483 -0.2276 2.3658 179.7865 177.9218 0.7022 -2.0533 -179.2729 -176.429 3.5518 -0.076 179.9047 176.7463 -3.5109 0.5002 -179.7571 -0.3569 179.9644 179.6626 -0.0161 -0.4796 179.9515 179.7787 0.2098 -179.6901 0.3746 -0.0127 -179.948 -179.8884 0.047 -0.321 -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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0527468998 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 10.517789 0.000000 2.937400 11.041876 0.000000 4.513062 10.250454 2.243419 0.000000 4.974924 5.857572 6.375079 6.303773 0.000000 4.514893 12.544465 2.835437 2.834568 7.776007 0.000000 4.630217 13.558496 3.095602 3.827053 8.585598 1.335440 0.000000 6.565830 14.202172 4.426315 4.085884 9.806813 2.173770 2.244976 0.000000 3.152891 10.324326 1.392700 1.405994 5.693726 2.458639 3.277847 4.293911 0.000000 4.096310 10.954790 1.422830 2.312192 6.903302 3.744855 4.014050 4.832403 2.285328 0.000000 3.473352 11.277086 2.393380 2.390698 6.357347 1.438815 2.430094 3.568538 1.533068 3.537479 0.000000 5.055490 10.868539 2.279426 1.421366 7.206922 3.445211 4.075274 4.199557 2.309170 1.521208 3.404332 0.000000 2.738341 8.993296 2.432435 2.398869 4.167388 3.781755 4.611651 5.741038 1.526435 3.191590 2.494000 3.384223 0.000000 4.224843 9.943399 2.448172 3.184583 6.261392 5.091641 5.417239 6.324932 3.118545 1.516322 4.581626 2.549984 3.345755 0.000000 1.732594 8.986742 2.980076 3.701928 3.609432 4.568908 5.140831 6.658455 2.569433 3.904742 3.246586 4.505052 1.393273 3.812695 0.000000 3.997795 7.897801 3.606441 2.730019 3.663095 4.651153 5.681601 6.435702 2.528337 4.020381 3.408520 3.821371 1.392256 3.953084 2.372046 0.000000 2.652107 7.948006 4.311549 4.807606 2.333757 5.874459 6.494628 7.975560 3.845795 5.075984 4.493758 5.638804 2.429333 4.674333 1.385293 2.754222 0.000000 4.495818 6.686882 4.779375 4.101981 2.424965 5.934706 6.932609 7.784024 3.821622 5.179844 4.608255 5.112406 2.435043 4.811063 2.766161 1.384155 2.403655 0.000000 3.954175 6.715472 5.053506 4.962767 1.364405 6.454395 7.278607 8.467723 4.331409 5.613295 5.052057 5.887319 2.805444 5.108978 2.394015 2.387129 1.385649 1.387092 0.000000 5.771056 12.972704 3.738281 3.048736 8.603606 1.333825 2.182436 1.310325 3.265323 4.275432 2.489446 3.530377 4.619360 5.675746 5.621907 5.214795 6.882772 6.545067 7.277059 0.000000 5.904585 14.469402 4.027752 4.394711 9.721775 2.057049 1.306511 1.346444 4.213000 4.626013 3.445865 4.429014 5.655169 6.121992 6.333574 6.597413 7.694279 7.912342 8.391742 2.062613 0.000000 6.198474 4.489054 7.267177 6.930226 1.371092 8.726422 9.616762 10.657223 6.553378 7.589740 7.341578 7.765852 5.057987 6.803586 4.734499 4.268196 3.557290 2.910604 2.379422 9.429530 10.686789 0.000000 7.321200 3.986824 8.526705 8.087155 2.349861 9.771332 10.705474 11.704599 7.724716 8.909124 8.370100 9.009299 6.230800 8.173469 5.898795 5.375853 4.676878 3.992043 3.525507 10.443882 11.776655 1.386540 0.000000 6.559370 3.989067 7.194651 6.769210 2.418673 8.910903 9.799810 10.717478 6.588352 7.253864 7.608255 7.405616 5.192999 6.287622 5.057982 4.330657 4.072147 3.130414 2.941855 9.528225 10.797057 1.388573 2.410420 0.000000 8.574120 2.699656 9.576474 8.983736 3.625669 10.874240 11.853346 12.725313 8.774686 9.813990 9.505838 9.834406 7.317924 8.983323 7.102389 6.340104 5.923582 4.977462 4.715003 11.458595 12.875506 2.399372 1.385742 2.783446 0.000000 7.932336 2.699839 8.407679 7.810096 3.668760 10.101013 11.036361 11.815624 7.786496 8.335363 8.835593 8.382553 6.451302 7.305942 6.418005 5.473512 5.456968 4.308805 4.291975 10.622214 11.979413 2.397194 2.777600 1.385825 2.410795 0.000000 8.831422 1.732093 9.512740 8.848615 4.125785 11.011945 11.992551 12.764714 8.790256 9.548168 9.702215 9.542322 7.401016 8.591858 7.312882 6.369326 6.237487 5.095009 5.010807 11.528295 12.957087 2.756962 2.392844 2.396669 1.385443 1.386070 0.000000 4.631972 11.949215 2.029760 3.198369 7.890740 4.053510 3.994591 4.794770 3.156738 1.090802 4.160305 2.171571 4.189770 2.145418 4.768743 5.098126 5.971466 6.253695 6.617512 4.529582 4.435805 8.605058 9.938184 8.248819 10.847448 9.320064 10.559439 0.000000 2.831482 11.526687 2.704715 3.341727 6.240820 2.059884 2.566879 4.205695 2.178426 4.059031 1.087984 4.258618 2.751099 4.986295 3.014995 3.849066 4.226943 4.858007 5.011499 3.303090 3.781622 7.364468 8.359887 7.769540 9.582731 9.066875 9.887202 4.599978 0.000000 4.138829 10.915361 3.322819 2.647916 6.170485 2.065389 3.254152 3.929370 2.151673 4.326521 1.089857 3.913439 2.700049 5.257671 3.569517 3.207342 4.612505 4.324740 4.923290 2.694892 4.093127 7.087872 7.998545 7.437715 9.106991 8.610540 9.369593 5.055282 1.757381 0.000000 5.702796 11.895296 2.803419 2.071262 8.206435 3.218088 3.707875 3.410158 2.934016 2.179501 3.630167 1.094059 4.241177 3.440831 5.349459 4.737314 6.563328 6.075746 6.867879 3.009618 3.752516 8.800746 10.018961 8.475444 10.856517 9.443122 10.584291 2.363465 4.520208 4.162982 0.000000 5.812681 10.397412 3.206328 2.058857 7.316258 4.461852 5.151113 5.062580 3.143415 2.193593 4.339359 1.090735 3.899754 2.651287 5.054131 4.011910 6.020821 5.179045 6.068139 4.399389 5.426621 7.689285 8.928356 7.156836 9.619812 7.994818 9.189516 2.809249 5.219245 4.699182 1.773946 0.000000 5.290804 10.196679 3.371443 3.829420 7.056277 5.856089 6.145956 6.813782 4.047285 2.143249 5.498624 2.891417 4.346285 1.090521 4.873789 4.778919 5.652548 5.591546 5.970130 6.273896 6.688585 7.448891 8.817954 6.761468 9.507506 7.635424 8.972388 2.434024 5.984443 6.149719 3.653300 2.661494 0.000000 4.205106 8.900579 2.809188 2.998541 5.361069 5.274004 5.824613 6.671580 3.000613 2.182393 4.529542 2.760198 2.807030 1.090844 3.361999 3.110899 4.029663 3.842892 4.233087 5.839953 6.597635 5.808702 7.169001 5.261167 7.943208 6.270898 7.543766 3.070994 4.972696 5.013885 3.811819 2.686097 1.761086 0.000000 3.782414 10.148047 2.688849 3.995071 6.196294 5.512197 5.659711 6.882002 3.578096 2.159925 4.936461 3.483025 3.633907 1.090073 3.695219 4.428178 4.478453 5.127628 5.131317 6.279761 6.480700 6.837035 8.216594 6.391373 9.083985 7.472192 8.747583 2.522066 5.114836 5.703684 4.294638 3.720516 1.761154 1.766951 0.000000 4.874611 8.115728 3.890747 2.359831 4.535634 4.574043 5.726897 6.092664 2.713841 4.089907 3.540423 3.487825 2.141566 4.180742 3.358680 1.080370 3.834384 2.117616 3.356096 4.860398 6.466467 4.937151 5.963827 4.857346 6.786608 5.827833 6.714848 5.155823 4.231472 3.196071 4.323733 3.531525 4.854823 3.367911 4.872225 0.000000 2.768961 8.224879 4.993562 5.780591 2.542783 6.611118 7.085846 8.744449 4.715660 5.804916 5.263390 6.535030 3.407012 5.334709 2.147567 3.836016 1.081797 3.382974 2.141552 7.709593 8.336629 3.824037 4.823286 4.459817 6.102195 5.819942 6.512634 6.604351 4.817124 5.452407 7.438959 6.951839 6.300917 4.793669 4.939532 4.916159 0.000000 5.576756 5.925222 5.688218 4.693029 2.717298 6.684189 7.769656 8.406692 4.663433 5.953278 5.416913 5.694051 3.402872 5.540900 3.847279 2.135161 3.393273 1.081590 2.159912 7.141809 8.670183 2.712722 3.593777 2.828402 4.374697 3.759886 4.430571 7.041391 5.763952 4.992620 6.640311 5.599209 6.197642 4.508022 5.956155 2.422534 4.289129 0.000000 6.229209 12.458233 4.213214 2.914903 8.420325 2.124172 3.208850 2.133293 3.449062 4.620938 2.815465 3.591507 4.629009 5.895319 5.782955 4.934414 6.936472 6.231213 7.125257 1.078049 3.119461 9.134341 10.086679 9.210861 11.028443 10.223868 11.079342 5.040199 3.769199 2.639951 3.174602 4.268589 6.452617 5.891563 6.618245 4.396362 7.847840 6.685424 0.000000 6.540445 15.448209 4.756779 5.361050 10.634090 3.096045 2.083268 2.134792 5.144194 5.276893 4.433307 5.224022 6.581975 6.758613 7.161007 7.590492 8.531597 8.897052 9.311388 3.104109 1.078634 11.628802 12.740595 11.726604 13.855116 12.922744 13.927776 4.887504 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4230413 0.0634671 0.0611089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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2.416117 0.000000 3.991508 6.742968 5.083857 4.987277 1.383754 6.506030 7.359886 8.537937 4.350467 5.698011 5.091329 5.987294 2.815619 5.202580 2.399826 2.394782 1.391207 1.391803 0.000000 5.795268 12.929436 3.797661 3.079029 8.672031 1.343927 2.209706 1.326862 3.304281 4.289360 2.513003 3.476203 4.665464 5.682361 5.649825 5.293747 6.916640 6.623799 7.329991 0.000000 5.965512 14.489690 4.105218 4.456836 9.831705 2.094930 1.320876 1.362758 4.280332 4.654408 3.494837 4.386357 5.732604 6.161261 6.404782 6.696304 7.772429 8.017313 8.482630 2.099056 0.000000 6.279725 4.519092 7.307596 6.943819 1.395147 8.776729 9.704380 10.719248 6.576154 7.679985 7.383137 7.872565 5.076118 6.901023 4.773826 4.253705 3.607338 2.878917 2.396696 9.471847 10.778871 0.000000 7.353817 4.025471 8.454708 7.899530 2.384340 9.639402 10.641411 11.555592 7.590041 8.875526 8.241434 8.933236 6.109720 8.179385 5.853738 5.192063 4.681724 3.811408 3.469447 10.267352 11.695135 1.389236 0.000000 6.688528 4.023861 7.327668 6.966726 2.423315 9.112188 10.008511 10.954896 6.751029 7.448376 7.792718 7.685887 5.338995 6.453160 5.177036 4.468441 4.164485 3.236629 3.024852 9.754877 11.029336 1.392487 2.425005 0.000000 8.625353 2.730475 9.497889 8.783812 3.663048 10.733628 11.780773 12.558643 8.637066 9.766424 9.375293 9.746795 7.201705 8.969898 7.072428 6.151625 5.946546 4.800353 4.675023 11.267089 12.780542 2.404273 1.394043 2.799769 0.000000 8.060756 2.730029 8.501954 7.945837 3.686301 10.254809 11.204703 11.999475 7.901590 8.481133 8.975909 8.608005 6.552877 7.420352 6.517549 5.545839 5.544114 4.350185 4.350146 10.793507 12.166037 2.403781 2.798102 1.391607 2.430561 0.000000 8.914815 1.767185 9.499397 8.786060 4.145476 10.995393 12.019208 12.746403 8.755748 9.571407 9.686425 9.581716 7.373266 8.616221 7.335792 6.283758 6.284891 5.002697 5.007649 11.491500 12.979137 2.751911 2.399036 2.399763 1.390472 1.392447 0.000000 4.839225 11.980811 2.040061 3.227669 7.987500 4.057280 3.999832 4.808666 3.187667 1.090236 4.172082 2.176223 4.242215 2.163324 4.898374 5.084807 6.101771 6.260457 6.689129 4.542699 4.447847 8.691376 9.913182 8.429170 10.811464 9.460223 10.588720 0.000000 2.744983 11.555759 2.721901 3.359703 6.310784 2.068516 2.591696 4.233457 2.181656 4.088243 1.086639 4.244941 2.775201 5.034999 2.992364 3.938123 4.229357 4.952074 5.062559 3.322327 3.820124 7.426277 8.288977 7.936060 9.512286 9.199891 9.901456 4.602382 0.000000 4.073268 10.885059 3.344005 2.646514 6.216038 2.071609 3.288395 3.956087 2.145666 4.343314 1.089563 3.892745 2.710202 5.271839 3.527243 3.304476 4.589412 4.415733 4.953168 2.706054 4.138222 7.112998 7.821896 7.632117 8.929025 8.755882 9.332503 5.060203 1.771823 0.000000 5.769641 11.927261 2.778928 2.081590 8.285028 3.070000 3.564141 3.275328 2.906464 2.179094 3.530165 1.093142 4.259524 3.465915 5.396908 4.748421 6.627587 6.107153 6.921434 2.872374 3.613793 8.875978 9.898830 8.745756 10.733935 9.670918 10.611988 2.376191 4.409412 4.063369 0.000000 6.028754 10.485514 3.235785 2.062739 7.505101 4.401349 5.100889 4.958561 3.185721 2.198435 4.335010 1.089889 4.012252 2.680724 5.232535 4.070428 6.221113 5.272887 6.229546 4.308709 5.349810 7.861271 8.904426 7.522539 9.580578 8.301199 9.289465 2.811691 5.223604 4.684201 1.789566 0.000000 5.613053 10.210292 3.395083 3.797061 7.184104 5.863156 6.182489 6.805453 4.070542 2.147737 5.521377 2.894059 4.407628 1.093453 5.076457 4.703494 5.864347 5.549486 6.067319 6.259271 6.711652 7.551308 8.822958 6.940149 9.489496 7.760097 8.997359 2.471755 6.026420 6.149284 3.698043 2.666592 0.000000 4.462543 8.926627 2.784730 2.928094 5.478129 5.253057 5.835904 6.648596 2.977347 2.171153 4.518809 2.761186 2.834698 1.092227 3.533271 3.005390 4.216985 3.789730 4.318312 5.805333 6.603185 5.904585 7.156622 5.454630 7.915878 6.408790 7.571063 3.075626 4.983154 4.985134 3.818251 2.734285 1.774045 0.000000 4.135975 10.180740 2.695633 3.981838 6.317646 5.553644 5.727019 6.917074 3.605783 2.157539 4.984154 3.489881 3.693326 1.092373 3.909801 4.363254 4.693355 5.091734 5.223148 6.307659 6.540497 6.937130 8.274299 6.499023 9.121926 7.540413 8.780531 2.519924 5.182709 5.736401 4.303866 3.747133 1.773850 1.776233 0.000000 4.916254 7.996047 3.835643 2.307293 4.569763 4.657215 5.813408 6.179987 2.700898 3.989375 3.636297 3.440501 2.137251 3.994609 3.364190 1.080836 3.849200 2.132774 3.370599 4.951189 6.558713 4.917893 5.746028 5.009733 6.548659 5.903528 6.599395 5.063347 4.334925 3.340186 4.291746 3.481670 4.639744 3.129692 4.697626 0.000000 2.794300 8.355481 5.077091 5.835252 2.551594 6.631285 7.145607 8.796171 4.746791 5.989835 5.254295 6.687464 3.423539 5.596331 2.157040 3.850194 1.081834 3.392633 2.143994 7.734900 8.412408 3.890229 4.903351 4.518394 6.201888 5.899688 6.600673 6.774873 4.800527 5.407535 7.516689 7.179471 6.585382 5.037382 5.233020 4.930996 0.000000 5.625937 5.766451 5.679443 4.695247 2.720351 6.787963 7.887858 8.518360 4.685395 5.933216 5.523129 5.730882 3.419257 5.447767 3.859031 2.148614 3.400588 1.081799 2.157252 7.248152 8.794399 2.624631 3.329173 2.895460 4.098292 3.745792 4.253467 7.017106 5.888610 5.129106 6.673995 5.662668 6.077134 4.389923 5.854062 2.456192 4.290678 0.000000 6.236765 12.381733 4.257158 2.927825 8.470346 2.129411 3.235748 2.153060 3.472865 4.621334 2.831817 3.536655 4.660359 5.877645 5.790799 5.006552 6.949873 6.300461 7.161574 1.077819 3.156005 9.153315 9.859435 9.440256 10.783843 10.393074 11.013316 5.045873 3.784808 2.645682 3.064481 4.171253 6.409668 5.832446 6.620904 4.495418 7.849408 6.789201 0.000000 6.617257 15.477451 4.838361 5.425859 10.750628 3.135294 2.099546 2.153754 5.214890 5.309742 4.483839 5.184401 6.663278 6.806313 7.243476 7.686771 8.620578 9.001229 9.407738 3.140713 1.078819 11.728948 12.678921 11.954615 13.779046 13.107502 13.958794 4.905110 4.678933 5.177852 4.353433 6.122091 7.291723 7.365256 7.102222 7.577068 9.195365 9.805148 4.169130 0.000000 7.333222 4.888601 8.663667 8.127815 2.595457 9.594059 10.596816 11.545726 7.724626 9.236444 8.181535 9.269244 6.255717 8.683677 5.921369 5.432691 4.746004 4.110592 3.665980 10.246804 11.671169 2.143928 1.082821 3.400237 2.158358 3.880795 3.388268 10.272013 8.151104 7.689774 10.177898 9.340066 9.411893 7.688048 8.767210 6.028010 4.888090 3.748645 9.845247 12.657969 0.000000 6.109670 4.883666 6.609766 6.451099 2.663010 8.640829 9.449434 10.464680 6.202447 6.648198 7.368924 7.024618 4.857351 5.550663 4.682170 4.147925 3.805276 3.126161 2.893138 9.325046 10.468128 2.150593 3.402211 1.082991 3.882693 2.153756 3.387631 7.580998 7.510116 7.350366 8.103518 6.868281 6.014288 4.605565 5.527731 4.731572 4.186178 3.051242 9.095091 11.349156 4.286856 0.000000 9.493855 2.871650 10.420430 9.616244 4.535032 11.486447 12.570235 13.288817 9.491027 10.726359 10.133083 10.636498 8.071443 9.984651 7.953066 6.999647 6.824668 5.668903 5.568292 11.980161 13.555853 3.388542 2.153612 3.882115 1.082359 3.410222 2.154441 11.783709 10.266567 9.607883 11.595016 10.470377 10.510051 8.922330 10.162596 7.348520 7.049250 4.926894 11.448924 14.571153 2.493668 4.965049 0.000000 8.573095 2.868773 8.770459 8.230137 4.569296 10.688378 11.604610 12.345125 8.283540 8.579710 9.475360 8.730367 7.028781 7.402339 7.067040 6.041711 6.198086 4.988111 5.083272 11.186432 12.519399 3.388660 3.880398 2.151180 3.409373 1.082315 2.155420 9.510324 9.753191 9.325705 9.805340 8.319647 7.597188 6.437890 7.528733 6.311984 6.575269 4.406253 10.795168 13.434058 4.963107 2.487043 4.301589 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4014122 0.0632482 0.0606133 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2678.8430899515 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 -0.0519666169 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 2683.7699449032 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 -0.0525897636 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 2686.1120138819 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 -0.0526461233 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 2685.4446105572 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 -0.0525948372 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 2685.9309800847 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 -0.0525507765 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 2686.5516206160 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 -0.0525568419 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 2686.6149232078 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 -0.0525594585 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 2686.3849233598 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 -0.0525595007 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 2685.8068191657 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 -0.0525568055 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 2685.3901022290 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 -0.0525599555 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 2685.3213371679 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 -0.0525510957 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 2684.8666343700 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 -0.0525704485 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 2684.7603038603 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 -0.0525529885 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 2684.5820926502 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 -0.0525462620 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 2684.6221946435 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 -0.0525427055 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 2684.5724373253 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 -0.0525438907 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 2684.6365746680 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 -0.0525384720 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 2684.6416882629 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 -0.0525363810 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 2684.7262011479 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 -0.0525324231 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 2684.6143662074 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 -0.0525405270 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 2684.9824810713 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 -0.0525290812 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 2685.1634512023 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 -0.0525202437 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 2685.9826611701 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 -0.0524940078 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 2686.1663968695 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 -0.0525008823 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 2684.8726624540 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 -0.0525298629 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 2684.7770162428 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 -0.0525428399 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 2685.0865161874 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 -0.0525142602 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.7677554028 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 -0.0523750697 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 2680.9729751547 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 -0.0523868469 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 2689.9075090255 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 -0.0525613209 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 2684.6252967361 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 -0.0525405607 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 2686.4041759295 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 -0.0526328695 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 2685.0402078387 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 -0.0525628446 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 2684.6875027718 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 -0.0525439576 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 2684.6286967917 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 -0.0525407469 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 2685.1912758685 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 -0.0525125441 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 2685.4312357724 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 -0.0525651977 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 2685.0733551574 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 -0.0525389142 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 2684.8890596040 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 -0.0525251145 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 2684.7058588025 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 -0.0525421521 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 2684.6348800070 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 -0.0525407465 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 2684.3932097975 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 -0.0525483935 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 2684.9688275361 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 -0.0525288571 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 2684.7040853433 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 -0.0525382701 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 2684.9424234924 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 -0.0525230664 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 2685.2235713546 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 -0.0525774688 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 2684.9084849932 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 -0.0525452779 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 2684.5471565470 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 -0.0525290331 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 2684.6811636840 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 -0.0525379393 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 2684.7908250607 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 -0.0525051653 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 2682.8029183363 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 -0.0524144217 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 2684.1345978250 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 -0.0524939788 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 2684.4919397472 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 -0.0525225574 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 2686.1176880647 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 -0.0525054967 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 2685.1502547499 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 -0.0525356867 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 2698.3540638632 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 -0.0526884042 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 2650.1828790426 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 -0.0500213874 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 2666.3512944334 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 -0.0508228056 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 2688.6293554261 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 -0.0521854469 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 2680.2429355907 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 -0.0521685912 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 2689.4413767624 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 -0.0524146036 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 2681.8091406285 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 -0.0523190136 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 2689.2921716407 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 -0.0524776032 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 2684.4992699616 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 -0.0525224335 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 2689.1936384292 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 -0.0526173474 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 2685.7306801682 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 -0.0525113522 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 2684.8390370018 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 -0.0525154122 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 2684.5537976598 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 -0.0525210818 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 2684.7786673562 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 -0.0525503554 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 2685.2341285727 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 -0.0525614056 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 2685.0911248447 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 -0.0525374988 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 2684.6804415052 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 -0.0524485773 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 2684.5468799517 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 -0.0525072569 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 2684.7284997468 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 -0.0525135399 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 2684.6723605121 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 -0.0525115659 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 2684.7051757868 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 -0.0525127164 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= 1.36D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.36D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37110236650 -2044.62481860924 -0.253716242732 -2044.92665291524 -0.301834306001 -2044.94770827532 -0.021055360085 -2044.95939705235 -0.011688777030 -2044.95978602317 -0.000388970816 -2044.95984611153 -0.000060088360 -2044.95984860068 -0.000002489150 -2044.95984886857 -0.000000267889 -2044.95984890541 -0.000000036839 -2044.95984890767 -0.000000002260 -2044.95984890816 -0.000000000497 -2044.95984890811 0.000000000048 -2044.95984890809 0.000000000024 -2044.95984890803 0.000000000064 -2044.95984891 15 2.039029559605e+03 -1.022420575483e+04 3.432316632027e+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. -1.64931861e+00 -1.08029065e+00 6.24416101e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 0.008610393 -0.004165903 0.013536004 -0.010934450 -0.003688610 -0.010377723 0.008916623 -0.004880738 0.011618474 -0.004892487 0.010248504 -0.010562418 -0.003800570 -0.000250985 0.012154664 -0.012711937 0.002335031 -0.002808113 0.004319158 -0.009027768 0.016121035 0.011244803 0.006256082 -0.007822945 -0.010990215 0.007185605 0.006899476 0.005216979 -0.008884424 -0.009138939 -0.006039404 0.003614310 0.005425713 0.008625734 -0.004772664 -0.009253885 -0.000526041 0.000220120 -0.000655648 -0.003380321 -0.004196171 -0.000711081 -0.004785590 0.001594049 -0.004300942 -0.000254386 0.002563928 -0.004459976 -0.001800596 -0.001954337 0.003875818 -0.002163486 0.002486201 -0.004247549 0.007697874 0.000693199 -0.001402458 -0.011023816 0.006663741 -0.010170964 0.018545498 -0.001272135 0.003457454 -0.005315277 -0.000786268 -0.005690302 -0.001857362 0.002396882 0.003705458 0.004138735 -0.003226843 -0.001237581 -0.004567668 0.002447177 0.001199873 0.002086560 -0.003095168 -0.003522202 0.005554496 0.001832738 0.005321216 0.000278191 0.000831024 0.001016230 0.000408160 -0.001750350 -0.000303134 -0.000162211 -0.000898736 -0.001949931 0.000032637 0.001350178 0.001675449 -0.001466716 -0.000281324 0.000257360 0.001312920 -0.000571029 -0.001893566 -0.000788560 0.002273269 0.000332145 0.000678635 -0.000273899 0.002173387 0.001954972 0.000191330 -0.000251503 -0.000837250 -0.000174378 -0.000136054 -0.001190687 -0.000898199 0.000644708 -0.000964685 -0.000973798 0.000379393 0.000480765 -0.000136705 0.000278092 0.001128836 0.000502291 0.001011796 0.000823143 0.001021923 0.001260809 -0.001258310 0.000119724 -0.000393503 -0.000343082 -0.000666874 -0.001054140 0.018545498 0.005303727 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96583412498 -2044.96584553563 -0.000011410645 -2044.96584556562 -0.000000029989 -2044.96584565792 -0.000000092305 -2044.96584566205 -0.000000004130 -2044.96584566288 -0.000000000830 -2044.96584566319 -0.000000000302 -2044.96584566287 0.000000000318 -2044.96584566289 -0.000000000026 -2044.96584566 9 2.038166091732e+03 -1.017726061197e+04 3.409467015334e+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) PT526261.100S Tue Jul 6 14:48:49 2021 -1.75109432e+00 -1.19544914e+00 8.90268215e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9658457 7.074E-9 4.469E-5 -15.7006089,9.8618364,5.8387725,-19.8029567,-13.1963154,4.2989936 C01 [X(C19H17Cl2N3O3)] -1.4535275 -0.5114453 -1.4591221 0.000092162 -0.000054430 0.000027108 0.000002199 0.000002056 -0.000010690 -0.000033619 0.000143569 0.000084489 0.000053951 0.000039813 -0.000067380 0.000040034 -0.000012927 -0.000004884 -0.000002457 -0.000022329 -0.000051959 0.000092257 -0.000115673 0.000028629 -0.000078047 -0.000039064 -0.000041179 0.000098809 -0.000124299 -0.000200778 -0.000082915 -0.000021598 0.000066842 0.000016007 -0.000014821 0.000004493 -0.000035147 0.000097149 0.000037793 -0.000021840 0.000015425 0.000085928 0.000044251 -0.000002210 0.000036341 -0.000036599 0.000024676 0.000009841 0.000052306 0.000037631 -0.000014734 0.000006823 -0.000002902 -0.000035571 -0.000000077 0.000041286 -0.000010369 -0.000087837 -0.000054601 -0.000006790 -0.000022476 0.000031870 -0.000094992 -0.000022204 0.000047527 0.000103065 -0.000016136 0.000022915 0.000075728 -0.000000030 0.000005045 -0.000023530 0.000007291 -0.000027086 -0.000063422 0.000006185 0.000013831 0.000050827 0.000000796 -0.000018248 0.000011999 0.000003496 -0.000018710 -0.000033878 -0.000002671 0.000011717 0.000018492 -0.000027229 -0.000018082 0.000043422 -0.000033146 -0.000021427 0.000014992 -0.000005357 0.000058956 0.000002422 -0.000011222 -0.000006401 -0.000034136 -0.000003346 -0.000002489 -0.000019219 -0.000031569 0.000015547 0.000000631 0.000017969 -0.000014872 0.000007072 0.000002211 -0.000012043 -0.000010376 -0.000000054 -0.000011550 0.000012776 0.000002603 0.000006751 -0.000012570 0.000007429 0.000011799 0.000002893 -0.000005516 -0.000002101 -0.000001485 0.000008937 -0.000002941 0.000007677 0.000014656 0.000000865 0.000009981 -0.000013319 0.000003555 0.000001087 0.000002437 -0.000011179 -0.000006587 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-CIBELES2-244 PAULAPLA Optimization difenoconazole_RR CONF98 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 CONF98 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/CONF98/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 1.7696 1.7672 1.4174 1.4503 1.4261 1.4432 1.3838 1.3951 1.3628 1.4522 1.3439 1.3209 1.3269 1.3628 1.5426 1.5356 1.5236 1.5207 1.0902 1.0866 1.0896 1.0931 1.0899 1.4017 1.3985 1.0935 1.0922 1.0924 1.39 1.3897 1.0808 1.3912 1.0818 1.3918 1.0818 1.0778 1.0788 1.3892 1.3925 1.394 1.0828 1.3916 1.083 1.3905 1.0824 1.3924 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 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -20.5183 -137.7611 99.6355 32.5377 -89.9126 149.1235 -1.3913 116.7321 -123.3074 21.1459 -98.0887 141.8276 -157.6663 24.9985 -124.4509 59.1742 175.0273 0.6271 -91.5708 31.2305 149.3187 81.7284 -155.4703 -37.3821 -0.7852 179.9724 -174.7833 5.9744 -0.285 179.2632 0.5651 179.7691 -0.164 -179.7038 58.0561 -63.2125 177.3836 -57.8014 -179.0701 61.5261 -177.7461 60.9852 -58.4186 50.7266 -130.4581 168.8799 -12.3047 -71.9223 106.8931 -31.8885 85.8402 -148.9308 88.7697 -153.5016 -28.2727 -144.2069 -26.4782 98.7507 -174.8608 65.2014 -55.6378 70.6949 -49.2429 -170.0821 -56.7531 -176.6909 62.4699 -0.0242 -179.7392 -178.872 1.413 -179.8179 0.4262 -0.9196 179.3245 179.396 -0.6183 -0.8713 179.1144 -0.1078 179.8675 179.6473 -0.3774 -177.6483 -0.2276 2.3658 179.7865 177.9218 0.7022 -2.0533 -179.2729 -176.429 3.5518 -0.076 179.9047 176.7463 -3.5109 0.5002 -179.7571 -0.3569 179.9644 179.6626 -0.0161 -0.4796 179.9515 179.7787 0.2098 -179.6901 0.3746 -0.0127 -179.948 -179.8884 0.047 -0.321 179.6144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00035 0.00139 0.00288 0.00455 0.00541 0.00715 0.00862 0.01081 0.01124 0.01245 0.01652 0.01702 0.01737 0.01793 0.01826 0.01995 0.02116 0.02322 0.02395 0.02426 0.02530 0.02657 0.02706 0.02749 0.02912 0.02985 0.03038 0.03494 0.03693 0.03791 0.04208 0.04337 0.04423 0.04490 0.05083 0.05243 0.05606 0.05812 0.06303 0.06642 0.07249 0.08429 0.09214 0.09407 0.09531 0.10552 0.10756 0.11100 0.11108 0.11153 0.11335 0.11542 0.11580 0.11816 0.11935 0.12079 0.12266 0.12314 0.14623 0.14906 0.15329 0.15542 0.15827 0.17455 0.17493 0.17805 0.18143 0.19218 0.19233 0.19620 0.20801 0.20866 0.21804 0.21953 0.22232 0.22448 0.23693 0.24053 0.24658 0.24991 0.25206 0.25693 0.27763 0.28728 0.28869 0.29643 0.30292 0.30545 0.31611 0.33207 0.33496 0.33618 0.33968 0.34262 0.34376 0.34537 0.34658 0.34990 0.35289 0.35966 0.36069 0.36186 0.36257 0.36300 0.36398 0.36535 0.36798 0.37124 0.37558 0.38339 0.38614 0.39827 0.40641 0.41058 0.41767 0.42778 0.44496 0.46323 0.46555 0.46759 0.48189 0.48725 0.50964 0.51620 0.53046 0.54847 Angle between quadratic step and forces= 83.91 degrees. 1 2 3 0.03552261 0.00075675 0.00000031 0.00029478 0.00000069 0.00000068 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 3.34405 3.33950 2.67853 2.74076 2.69493 2.72719 2.61492 2.63645 2.57529 2.74420 2.53965 2.49609 2.50741 2.57524 2.91515 2.90182 2.87914 2.87364 2.06025 2.05345 2.05897 2.06574 2.05959 2.64879 2.64276 2.06633 2.06401 2.06429 2.62673 2.62621 2.04248 2.62900 2.04437 2.63013 2.04430 2.03678 2.03867 2.62528 2.63142 2.63436 2.04624 2.62976 2.04656 2.62761 2.04536 2.63134 2.04528 1.89303 1.90457 2.08022 2.13504 1.91020 2.23311 1.79113 1.79056 1.85567 1.91732 1.96338 1.89415 1.91547 1.91591 1.76516 1.95491 1.84940 1.99953 1.94879 1.93430 1.95866 1.88960 1.89086 1.93657 1.88440 1.90264 1.80533 1.91184 1.88904 1.94973 1.98086 1.92199 2.16005 2.08743 2.03553 1.90942 1.94315 1.92403 1.89400 1.89351 1.89881 2.13387 2.01813 2.13118 2.14026 2.06873 2.07418 2.08184 2.11238 2.08897 2.07430 2.09882 2.11007 2.02408 2.15517 2.10299 1.92787 2.14212 2.21310 2.00492 2.12487 2.15337 2.05622 2.10760 2.11758 2.08563 2.09043 2.10712 2.08393 2.09635 2.10289 2.07668 2.09989 2.10660 2.07827 2.09956 2.10533 2.08080 2.07816 2.12422 -0.35811 -2.40438 1.73897 0.56789 -1.56927 2.60270 -0.02428 2.03736 -2.15212 0.36907 -1.71197 2.47536 -2.75180 0.43631 -2.17208 1.03279 3.05480 0.01094 -1.59821 0.54507 2.60610 1.42643 -2.71347 -0.65244 -0.01371 3.14111 -3.05054 0.10427 -0.00497 3.12873 0.00986 3.13756 -0.00286 -3.13642 1.01327 -1.10327 3.09593 -1.00883 -3.12536 1.07383 -3.10226 1.06439 -1.01960 0.88535 -2.27692 2.94751 -0.21476 -1.25528 1.86564 -0.55656 1.49819 -2.59933 1.54932 -2.67911 -0.49345 -2.51689 -0.46213 1.72353 -3.05190 1.13798 -0.97106 1.23386 -0.85945 -2.96849 -0.99053 -3.08384 1.09031 -0.00042 -3.13704 -3.12190 0.02466 -3.13841 0.00744 -0.01605 3.12980 3.13105 -0.01079 -0.01521 3.12614 -0.00188 3.13928 3.13544 -0.00659 -3.10055 -0.00397 0.04129 3.13787 3.10532 0.01226 -0.03584 -3.12890 -3.07927 0.06199 -0.00133 3.13993 3.08481 -0.06128 0.00873 -3.13735 -0.00623 3.14097 3.13570 -0.00028 -0.00837 3.14075 3.13773 0.00366 -3.13618 0.00654 -0.00022 -3.14068 -3.13965 0.00082 -0.00560 3.13486 0.00009 0.00001 -0.00017 -0.00009 0.00001 -0.00010 -0.00004 -0.00002 0.00009 -0.00004 0.00003 -0.00003 -0.00005 0.00007 -0.00015 -0.00004 0.00010 -0.00001 -0.00000 0.00005 0.00000 0.00002 0.00004 -0.00000 -0.00002 0.00001 0.00003 0.00002 0.00003 -0.00000 0.00001 0.00005 0.00001 0.00005 0.00001 -0.00000 -0.00000 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00002 0.00002 0.00001 -0.00002 -0.00007 -0.00005 -0.00001 0.00005 -0.00005 -0.00006 0.00005 0.00009 -0.00014 0.00003 -0.00002 -0.00002 0.00006 -0.00001 -0.00002 -0.00000 0.00007 -0.00002 -0.00002 -0.00027 0.00010 0.00010 0.00007 0.00004 -0.00004 0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00000 0.00004 -0.00010 0.00006 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00003 0.00008 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 -0.00000 0.00000 0.00001 -0.00005 -0.00002 0.00004 -0.00009 -0.00004 -0.00004 -0.00004 -0.00002 -0.00001 -0.00000 0.00003 0.00001 0.00001 0.00003 -0.00000 -0.00002 0.00004 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00013 -0.00012 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 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 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 -0.00033 -0.00071 -0.00043 0.00004 -0.00029 -0.00080 0.00097 0.00027 0.00004 0.00009 -0.00007 -0.00008 0.00013 -0.00034 -0.00011 0.00066 -0.00008 0.00001 0.00021 0.00001 0.00006 0.00016 0.00025 -0.00033 0.00004 0.00011 0.00006 -0.00040 0.00039 0.00003 0.00060 0.00006 0.00017 -0.00004 -0.00002 -0.00002 -0.00041 -0.00027 0.00010 -0.00001 0.00012 0.00008 0.00015 0.00002 0.00023 0.00011 -0.00003 -0.00005 -0.00182 0.00013 0.00008 -0.00020 -0.00011 0.00011 0.00039 -0.00157 0.00100 0.00039 0.00021 -0.00040 0.00017 -0.00017 -0.00009 0.00062 -0.00039 -0.00016 -0.00067 0.00038 0.00047 -0.00058 0.00046 -0.00002 0.00050 -0.00053 0.00027 0.00007 -0.00022 -0.00007 0.00047 -0.00031 -0.00017 0.00025 -0.00021 -0.00018 0.00004 0.00003 0.00008 -0.00013 0.00012 0.00001 0.00033 0.00007 -0.00040 0.00035 -0.00014 -0.00021 -0.00008 -0.00060 0.00068 -0.00118 0.00169 -0.00042 -0.00011 0.00018 -0.00006 0.00003 0.00006 -0.00008 0.00264 -0.00324 0.00075 -0.00040 0.00011 0.00029 -0.00008 -0.00119 0.00127 -0.00024 0.00026 -0.00002 -0.00061 0.00077 -0.00016 -0.00050 -0.00008 0.00058 -0.00206 -0.00193 -0.00097 -0.00026 -0.00101 -0.00066 0.00350 0.00207 0.00194 -0.00363 -0.00373 -0.00349 -0.03778 -0.03979 0.05658 0.05394 0.00061 0.00050 -0.00212 -0.00303 -0.00259 -0.00196 -0.00287 -0.00243 -0.00016 -0.00001 -0.00031 -0.00016 -0.00069 0.00003 -0.00024 -0.00039 0.00060 -0.00014 0.00020 0.00060 0.00068 0.00038 0.00077 0.00085 0.00013 0.00052 0.00060 -0.00474 -0.00555 -0.00348 -0.00429 -0.00312 -0.00394 0.00223 0.00193 0.00172 0.00245 0.00215 0.00194 0.00240 0.00210 0.00189 -0.00238 -0.00246 -0.00229 -0.00288 -0.00297 -0.00280 -0.00271 -0.00280 -0.00263 -0.00091 -0.00106 -0.00012 -0.00027 0.00120 0.00159 0.00046 0.00085 -0.00031 0.00036 -0.00017 0.00050 -0.00019 -0.00037 -0.00058 -0.00076 -0.00155 0.00045 -0.00221 -0.00021 0.00180 -0.00028 0.00199 -0.00009 -0.00222 -0.00157 0.00028 0.00093 0.00185 0.00184 -0.00095 -0.00095 -0.00000 0.00015 -0.00066 -0.00050 0.00132 0.00087 0.00133 0.00088 0.00063 0.00040 0.00048 0.00025 -0.00129 -0.00106 -0.00084 -0.00062 0.00036 -0.00033 -0.00071 -0.00043 0.00004 -0.00030 -0.00080 0.00097 0.00027 0.00004 0.00009 -0.00007 -0.00008 0.00013 -0.00034 -0.00011 0.00066 -0.00008 0.00001 0.00021 0.00001 0.00006 0.00016 0.00025 -0.00033 0.00004 0.00011 0.00006 -0.00040 0.00039 0.00003 0.00060 0.00006 0.00017 -0.00004 -0.00002 -0.00002 -0.00041 -0.00027 0.00010 -0.00001 0.00012 0.00008 0.00015 0.00002 0.00023 0.00011 -0.00003 -0.00005 -0.00182 0.00013 0.00008 -0.00020 -0.00011 0.00011 0.00039 -0.00157 0.00100 0.00039 0.00021 -0.00040 0.00017 -0.00017 -0.00009 0.00062 -0.00039 -0.00017 -0.00067 0.00038 0.00047 -0.00058 0.00046 -0.00002 0.00050 -0.00053 0.00027 0.00007 -0.00022 -0.00007 0.00047 -0.00031 -0.00017 0.00025 -0.00021 -0.00018 0.00004 0.00003 0.00008 -0.00013 0.00012 0.00001 0.00033 0.00007 -0.00040 0.00035 -0.00014 -0.00021 -0.00008 -0.00060 0.00068 -0.00119 0.00169 -0.00042 -0.00011 0.00018 -0.00006 0.00003 0.00006 -0.00008 0.00264 -0.00324 0.00075 -0.00040 0.00011 0.00029 -0.00008 -0.00119 0.00127 -0.00024 0.00026 -0.00002 -0.00061 0.00077 -0.00016 -0.00050 -0.00008 0.00058 -0.00206 -0.00193 -0.00097 -0.00026 -0.00101 -0.00066 0.00350 0.00207 0.00194 -0.00363 -0.00373 -0.00349 -0.03778 -0.03979 0.05658 0.05394 0.00061 0.00050 -0.00212 -0.00303 -0.00259 -0.00196 -0.00287 -0.00243 -0.00016 -0.00001 -0.00031 -0.00016 -0.00069 0.00003 -0.00024 -0.00039 0.00060 -0.00014 0.00020 0.00060 0.00068 0.00038 0.00077 0.00086 0.00013 0.00052 0.00060 -0.00474 -0.00555 -0.00348 -0.00429 -0.00312 -0.00393 0.00223 0.00193 0.00172 0.00245 0.00215 0.00194 0.00240 0.00210 0.00189 -0.00238 -0.00246 -0.00229 -0.00288 -0.00296 -0.00280 -0.00271 -0.00280 -0.00263 -0.00091 -0.00106 -0.00012 -0.00027 0.00120 0.00159 0.00046 0.00085 -0.00031 0.00036 -0.00017 0.00050 -0.00019 -0.00037 -0.00058 -0.00076 -0.00155 0.00045 -0.00221 -0.00021 0.00180 -0.00028 0.00199 -0.00009 -0.00222 -0.00157 0.00028 0.00093 0.00184 0.00184 -0.00095 -0.00095 -0.00000 0.00015 -0.00066 -0.00050 0.00132 0.00087 0.00132 0.00088 0.00063 0.00040 0.00047 0.00025 -0.00129 -0.00106 -0.00084 -0.00062 3.34441 3.33917 2.67782 2.74033 2.69497 2.72690 2.61412 2.63742 2.57555 2.74423 2.53975 2.49602 2.50732 2.57537 2.91481 2.90171 2.87980 2.87356 2.06026 2.05366 2.05899 2.06580 2.05975 2.64904 2.64243 2.06637 2.06412 2.06434 2.62634 2.62659 2.04251 2.62960 2.04444 2.63029 2.04427 2.03676 2.03866 2.62487 2.63115 2.63446 2.04623 2.62988 2.04663 2.62776 2.04538 2.63157 2.04539 1.89300 1.90452 2.07840 2.13517 1.91028 2.23291 1.79102 1.79067 1.85605 1.91575 1.96438 1.89454 1.91568 1.91551 1.76533 1.95474 1.84931 2.00016 1.94840 1.93414 1.95798 1.88998 1.89133 1.93599 1.88486 1.90262 1.80583 1.91131 1.88930 1.94980 1.98063 1.92192 2.16052 2.08712 2.03536 1.90967 1.94294 1.92385 1.89404 1.89354 1.89889 2.13374 2.01825 2.13119 2.14059 2.06881 2.07378 2.08219 2.11224 2.08876 2.07422 2.09822 2.11075 2.02289 2.15686 2.10257 1.92776 2.14230 2.21304 2.00495 2.12493 2.15328 2.05886 2.10436 2.11833 2.08524 2.09054 2.10741 2.08385 2.09516 2.10417 2.07644 2.10015 2.10658 2.07767 2.10032 2.10517 2.08031 2.07808 2.12480 -0.36017 -2.40631 1.73800 0.56763 -1.57028 2.60204 -0.02078 2.03943 -2.15018 0.36544 -1.71570 2.47187 -2.78958 0.39651 -2.11550 1.08672 3.05541 0.01144 -1.60033 0.54205 2.60352 1.42447 -2.71634 -0.65487 -0.01387 3.14110 -3.05085 0.10411 -0.00566 3.12877 0.00962 3.13717 -0.00226 -3.13656 1.01347 -1.10267 3.09661 -1.00844 -3.12459 1.07469 -3.10212 1.06492 -1.01899 0.88061 -2.28247 2.94403 -0.21905 -1.25840 1.86170 -0.55433 1.50012 -2.59762 1.55177 -2.67696 -0.49152 -2.51448 -0.46003 1.72541 -3.05427 1.13552 -0.97335 1.23098 -0.86242 -2.97129 -0.99324 -3.08663 1.08768 -0.00133 -3.13811 -3.12203 0.02439 -3.13721 0.00903 -0.01559 3.13065 3.13074 -0.01043 -0.01538 3.12663 -0.00207 3.13891 3.13486 -0.00735 -3.10210 -0.00352 0.03908 3.13766 3.10713 0.01198 -0.03385 -3.12900 -3.08149 0.06042 -0.00104 3.14086 3.08665 -0.05944 0.00778 -3.13830 -0.00623 3.14112 3.13505 -0.00079 -0.00705 -3.14156 3.13905 0.00454 -3.13556 0.00694 0.00025 -3.14043 -3.14093 -0.00024 -0.00644 3.13425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000040 0.185036 0.035666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.414581e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.7051757868 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 -0.0525127164 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.637416 0.000000 3.067776 11.037972 0.000000 4.602763 10.185251 2.275734 0.000000 5.022884 5.912477 6.426566 6.345539 0.000000 4.519712 12.530202 2.882646 2.859261 7.845254 0.000000 4.665480 13.590026 3.158827 3.878827 8.686403 1.362782 0.000000 6.614226 14.175222 4.496588 4.131943 9.893702 2.193923 2.261872 0.000000 3.207182 10.298936 1.417417 1.426097 5.732218 2.486561 3.331270 4.347895 0.000000 4.325829 10.977183 1.450348 2.329369 7.011689 3.760765 4.043371 4.848819 2.326938 0.000000 3.438922 11.270388 2.423639 2.410714 6.413797 1.452166 2.466293 3.603618 1.542632 3.566010 0.000000 5.215260 10.903799 2.297472 1.443167 7.330181 3.396253 4.038013 4.144330 2.337731 1.523573 3.391241 0.000000 2.782835 8.982558 2.456101 2.423142 4.196875 3.820535 4.676777 5.802929 1.535574 3.260526 2.518030 3.457999 0.000000 4.533539 9.963352 2.463511 3.163129 6.382494 5.112549 5.464493 6.338641 3.144171 1.520665 4.613836 2.561255 3.409521 0.000000 1.769593 9.039022 3.049954 3.748172 3.632891 4.587757 5.195783 6.709888 2.591335 4.056713 3.234303 4.626939 1.401679 4.012297 0.000000 4.047459 7.821699 3.595212 2.724970 3.688685 4.727040 5.773426 6.521525 2.536790 4.010213 3.487792 3.852318 1.398490 3.889974 2.382766 0.000000 2.681707 8.030316 4.374366 4.852806 2.352933 5.903073 6.558598 8.032205 3.871094 5.223992 4.498024 5.770774 2.442938 4.874466 1.390006 2.768383 0.000000 4.544315 6.613789 4.780382 4.106314 2.444763 6.012748 7.031130 7.872519 3.837261 5.193797 4.685516 5.166508 2.446007 4.781996 2.777319 1.389728 2.416117 0.000000 3.991508 6.742968 5.083857 4.987277 1.383754 6.506030 7.359886 8.537937 4.350467 5.698011 5.091329 5.987294 2.815619 5.202580 2.399826 2.394782 1.391207 1.391803 0.000000 5.795268 12.929436 3.797661 3.079029 8.672031 1.343927 2.209706 1.326862 3.304281 4.289360 2.513003 3.476203 4.665464 5.682361 5.649825 5.293747 6.916640 6.623799 7.329991 0.000000 5.965512 14.489690 4.105218 4.456836 9.831705 2.094930 1.320876 1.362758 4.280332 4.654408 3.494837 4.386357 5.732604 6.161261 6.404782 6.696304 7.772429 8.017313 8.482630 2.099056 0.000000 6.279725 4.519092 7.307596 6.943819 1.395147 8.776729 9.704380 10.719248 6.576154 7.679985 7.383137 7.872565 5.076118 6.901023 4.773826 4.253705 3.607338 2.878917 2.396696 9.471847 10.778871 0.000000 7.353817 4.025471 8.454708 7.899530 2.384340 9.639402 10.641411 11.555592 7.590041 8.875526 8.241434 8.933236 6.109720 8.179385 5.853738 5.192063 4.681724 3.811408 3.469447 10.267352 11.695135 1.389236 0.000000 6.688528 4.023861 7.327668 6.966726 2.423315 9.112188 10.008511 10.954896 6.751029 7.448376 7.792718 7.685887 5.338995 6.453160 5.177036 4.468441 4.164485 3.236629 3.024852 9.754877 11.029336 1.392487 2.425005 0.000000 8.625353 2.730475 9.497889 8.783812 3.663048 10.733628 11.780773 12.558643 8.637066 9.766424 9.375293 9.746795 7.201705 8.969898 7.072428 6.151625 5.946546 4.800353 4.675023 11.267089 12.780542 2.404273 1.394043 2.799769 0.000000 8.060756 2.730029 8.501954 7.945837 3.686301 10.254809 11.204703 11.999475 7.901590 8.481133 8.975909 8.608005 6.552877 7.420352 6.517549 5.545839 5.544114 4.350185 4.350146 10.793507 12.166037 2.403781 2.798102 1.391607 2.430561 0.000000 8.914815 1.767185 9.499397 8.786060 4.145476 10.995393 12.019208 12.746403 8.755748 9.571407 9.686425 9.581716 7.373266 8.616221 7.335792 6.283758 6.284891 5.002697 5.007649 11.491500 12.979137 2.751911 2.399036 2.399763 1.390472 1.392447 0.000000 4.839225 11.980811 2.040061 3.227669 7.987500 4.057280 3.999832 4.808666 3.187667 1.090236 4.172082 2.176223 4.242215 2.163324 4.898374 5.084807 6.101771 6.260457 6.689129 4.542699 4.447847 8.691376 9.913182 8.429170 10.811464 9.460223 10.588720 0.000000 2.744983 11.555759 2.721901 3.359703 6.310784 2.068516 2.591696 4.233457 2.181656 4.088243 1.086639 4.244941 2.775201 5.034999 2.992364 3.938123 4.229357 4.952074 5.062559 3.322327 3.820124 7.426277 8.288977 7.936060 9.512286 9.199891 9.901456 4.602382 0.000000 4.073268 10.885059 3.344005 2.646514 6.216038 2.071609 3.288395 3.956087 2.145666 4.343314 1.089563 3.892745 2.710202 5.271839 3.527243 3.304476 4.589412 4.415733 4.953168 2.706054 4.138222 7.112998 7.821896 7.632117 8.929025 8.755882 9.332503 5.060203 1.771823 0.000000 5.769641 11.927261 2.778928 2.081590 8.285028 3.070000 3.564141 3.275328 2.906464 2.179094 3.530165 1.093142 4.259524 3.465915 5.396908 4.748421 6.627587 6.107153 6.921434 2.872374 3.613793 8.875978 9.898830 8.745756 10.733935 9.670918 10.611988 2.376191 4.409412 4.063369 0.000000 6.028754 10.485514 3.235785 2.062739 7.505101 4.401349 5.100889 4.958561 3.185721 2.198435 4.335010 1.089889 4.012252 2.680724 5.232535 4.070428 6.221113 5.272887 6.229546 4.308709 5.349810 7.861271 8.904426 7.522539 9.580578 8.301199 9.289465 2.811691 5.223604 4.684201 1.789566 0.000000 5.613053 10.210292 3.395083 3.797061 7.184104 5.863156 6.182489 6.805453 4.070542 2.147737 5.521377 2.894059 4.407628 1.093453 5.076457 4.703494 5.864347 5.549486 6.067319 6.259271 6.711652 7.551308 8.822958 6.940149 9.489496 7.760097 8.997359 2.471755 6.026420 6.149284 3.698043 2.666592 0.000000 4.462543 8.926627 2.784730 2.928094 5.478129 5.253057 5.835904 6.648596 2.977347 2.171153 4.518809 2.761186 2.834698 1.092227 3.533271 3.005390 4.216985 3.789730 4.318312 5.805333 6.603185 5.904585 7.156622 5.454630 7.915878 6.408790 7.571063 3.075626 4.983154 4.985134 3.818251 2.734285 1.774045 0.000000 4.135975 10.180740 2.695633 3.981838 6.317646 5.553644 5.727019 6.917074 3.605783 2.157539 4.984154 3.489881 3.693326 1.092373 3.909801 4.363254 4.693355 5.091734 5.223148 6.307659 6.540497 6.937130 8.274299 6.499023 9.121926 7.540413 8.780531 2.519924 5.182709 5.736401 4.303866 3.747133 1.773850 1.776233 0.000000 4.916254 7.996047 3.835643 2.307293 4.569763 4.657215 5.813408 6.179987 2.700898 3.989375 3.636297 3.440501 2.137251 3.994609 3.364190 1.080836 3.849200 2.132774 3.370599 4.951189 6.558713 4.917893 5.746028 5.009733 6.548659 5.903528 6.599395 5.063347 4.334925 3.340186 4.291746 3.481670 4.639744 3.129692 4.697626 0.000000 2.794300 8.355481 5.077091 5.835252 2.551594 6.631285 7.145607 8.796171 4.746791 5.989835 5.254295 6.687464 3.423539 5.596331 2.157040 3.850194 1.081834 3.392633 2.143994 7.734900 8.412408 3.890229 4.903351 4.518394 6.201888 5.899688 6.600673 6.774873 4.800527 5.407535 7.516689 7.179471 6.585382 5.037382 5.233020 4.930996 0.000000 5.625937 5.766451 5.679443 4.695247 2.720351 6.787963 7.887858 8.518360 4.685395 5.933216 5.523129 5.730882 3.419257 5.447767 3.859031 2.148614 3.400588 1.081799 2.157252 7.248152 8.794399 2.624631 3.329173 2.895460 4.098292 3.745792 4.253467 7.017106 5.888610 5.129106 6.673995 5.662668 6.077134 4.389923 5.854062 2.456192 4.290678 0.000000 6.236765 12.381733 4.257158 2.927825 8.470346 2.129411 3.235748 2.153060 3.472865 4.621334 2.831817 3.536655 4.660359 5.877645 5.790799 5.006552 6.949873 6.300461 7.161574 1.077819 3.156005 9.153315 9.859435 9.440256 10.783843 10.393074 11.013316 5.045873 3.784808 2.645682 3.064481 4.171253 6.409668 5.832446 6.620904 4.495418 7.849408 6.789201 0.000000 6.617257 15.477451 4.838361 5.425859 10.750628 3.135294 2.099546 2.153754 5.214890 5.309742 4.483839 5.184401 6.663278 6.806313 7.243476 7.686771 8.620578 9.001229 9.407738 3.140713 1.078819 11.728948 12.678921 11.954615 13.779046 13.107502 13.958794 4.905110 4.678933 5.177852 4.353433 6.122091 7.291723 7.365256 7.102222 7.577068 9.195365 9.805148 4.169130 0.000000 7.333222 4.888601 8.663667 8.127815 2.595457 9.594059 10.596816 11.545726 7.724626 9.236444 8.181535 9.269244 6.255717 8.683677 5.921369 5.432691 4.746004 4.110592 3.665980 10.246804 11.671169 2.143928 1.082821 3.400237 2.158358 3.880795 3.388268 10.272013 8.151104 7.689774 10.177898 9.340066 9.411893 7.688048 8.767210 6.028010 4.888090 3.748645 9.845247 12.657969 0.000000 6.109670 4.883666 6.609766 6.451099 2.663010 8.640829 9.449434 10.464680 6.202447 6.648198 7.368924 7.024618 4.857351 5.550663 4.682170 4.147925 3.805276 3.126161 2.893138 9.325046 10.468128 2.150593 3.402211 1.082991 3.882693 2.153756 3.387631 7.580998 7.510116 7.350366 8.103518 6.868281 6.014288 4.605565 5.527731 4.731572 4.186178 3.051242 9.095091 11.349156 4.286856 0.000000 9.493855 2.871650 10.420430 9.616244 4.535032 11.486447 12.570235 13.288817 9.491027 10.726359 10.133083 10.636498 8.071443 9.984651 7.953066 6.999647 6.824668 5.668903 5.568292 11.980161 13.555853 3.388542 2.153612 3.882115 1.082359 3.410222 2.154441 11.783709 10.266567 9.607883 11.595016 10.470377 10.510051 8.922330 10.162596 7.348520 7.049250 4.926894 11.448924 14.571153 2.493668 4.965049 0.000000 8.573095 2.868773 8.770459 8.230137 4.569296 10.688378 11.604610 12.345125 8.283540 8.579710 9.475360 8.730367 7.028781 7.402339 7.067040 6.041711 6.198086 4.988111 5.083272 11.186432 12.519399 3.388660 3.880398 2.151180 3.409373 1.082315 2.155420 9.510324 9.753191 9.325705 9.805340 8.319647 7.597188 6.437890 7.528733 6.311984 6.575269 4.406253 10.795168 13.434058 4.963107 2.487043 4.301589 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4014122 0.0632482 0.0606133 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= 1.36D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.36D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96584566309 -2044.96584566 1 2.038166091450e+03 -1.017726061181e+04 3.409467015451e+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= 3.42D+02 8.28D+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= 5.61D+01 8.67D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.19D-01 4.51D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 1.90D-03 3.08D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 6.15D-06 2.30D-04. 127 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.54D-08 9.78D-06. 58 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.34D-11 3.10D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.88D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 848 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 389.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 480.888 27.156 372.430 33.132 10.249 316.601 483.431 31.614 409.367 40.359 15.903 340.109 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT84070S Tue Jul 6 16:16:45 2021 -1.75109387e+00 -1.19544964e+00 8.90262932e-02 4.80887597e+02 2.71563448e+01 3.72429730e+02 3.31318296e+01 1.02493646e+01 3.16601437e+02 -7.3077 -4.3034 -0.0019 -0.0004 0.0008 4.9195 6.7066 20.6680 24.3588 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/CONF9 #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 CONF98 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 2684.7051757868 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 -0.0525127164 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.637416 0.000000 3.067776 11.037972 0.000000 4.602763 10.185251 2.275734 0.000000 5.022884 5.912477 6.426566 6.345539 0.000000 4.519712 12.530202 2.882646 2.859261 7.845254 0.000000 4.665480 13.590026 3.158827 3.878827 8.686403 1.362782 0.000000 6.614226 14.175222 4.496588 4.131943 9.893702 2.193923 2.261872 0.000000 3.207182 10.298936 1.417417 1.426097 5.732218 2.486561 3.331270 4.347895 0.000000 4.325829 10.977183 1.450348 2.329369 7.011689 3.760765 4.043371 4.848819 2.326938 0.000000 3.438922 11.270388 2.423639 2.410714 6.413797 1.452166 2.466293 3.603618 1.542632 3.566010 0.000000 5.215260 10.903799 2.297472 1.443167 7.330181 3.396253 4.038013 4.144330 2.337731 1.523573 3.391241 0.000000 2.782835 8.982558 2.456101 2.423142 4.196875 3.820535 4.676777 5.802929 1.535574 3.260526 2.518030 3.457999 0.000000 4.533539 9.963352 2.463511 3.163129 6.382494 5.112549 5.464493 6.338641 3.144171 1.520665 4.613836 2.561255 3.409521 0.000000 1.769593 9.039022 3.049954 3.748172 3.632891 4.587757 5.195783 6.709888 2.591335 4.056713 3.234303 4.626939 1.401679 4.012297 0.000000 4.047459 7.821699 3.595212 2.724970 3.688685 4.727040 5.773426 6.521525 2.536790 4.010213 3.487792 3.852318 1.398490 3.889974 2.382766 0.000000 2.681707 8.030316 4.374366 4.852806 2.352933 5.903073 6.558598 8.032205 3.871094 5.223992 4.498024 5.770774 2.442938 4.874466 1.390006 2.768383 0.000000 4.544315 6.613789 4.780382 4.106314 2.444763 6.012748 7.031130 7.872519 3.837261 5.193797 4.685516 5.166508 2.446007 4.781996 2.777319 1.389728 2.416117 0.000000 3.991508 6.742968 5.083857 4.987277 1.383754 6.506030 7.359886 8.537937 4.350467 5.698011 5.091329 5.987294 2.815619 5.202580 2.399826 2.394782 1.391207 1.391803 0.000000 5.795268 12.929436 3.797661 3.079029 8.672031 1.343927 2.209706 1.326862 3.304281 4.289360 2.513003 3.476203 4.665464 5.682361 5.649825 5.293747 6.916640 6.623799 7.329991 0.000000 5.965512 14.489690 4.105218 4.456836 9.831705 2.094930 1.320876 1.362758 4.280332 4.654408 3.494837 4.386357 5.732604 6.161261 6.404782 6.696304 7.772429 8.017313 8.482630 2.099056 0.000000 6.279725 4.519092 7.307596 6.943819 1.395147 8.776729 9.704380 10.719248 6.576154 7.679985 7.383137 7.872565 5.076118 6.901023 4.773826 4.253705 3.607338 2.878917 2.396696 9.471847 10.778871 0.000000 7.353817 4.025471 8.454708 7.899530 2.384340 9.639402 10.641411 11.555592 7.590041 8.875526 8.241434 8.933236 6.109720 8.179385 5.853738 5.192063 4.681724 3.811408 3.469447 10.267352 11.695135 1.389236 0.000000 6.688528 4.023861 7.327668 6.966726 2.423315 9.112188 10.008511 10.954896 6.751029 7.448376 7.792718 7.685887 5.338995 6.453160 5.177036 4.468441 4.164485 3.236629 3.024852 9.754877 11.029336 1.392487 2.425005 0.000000 8.625353 2.730475 9.497889 8.783812 3.663048 10.733628 11.780773 12.558643 8.637066 9.766424 9.375293 9.746795 7.201705 8.969898 7.072428 6.151625 5.946546 4.800353 4.675023 11.267089 12.780542 2.404273 1.394043 2.799769 0.000000 8.060756 2.730029 8.501954 7.945837 3.686301 10.254809 11.204703 11.999475 7.901590 8.481133 8.975909 8.608005 6.552877 7.420352 6.517549 5.545839 5.544114 4.350185 4.350146 10.793507 12.166037 2.403781 2.798102 1.391607 2.430561 0.000000 8.914815 1.767185 9.499397 8.786060 4.145476 10.995393 12.019208 12.746403 8.755748 9.571407 9.686425 9.581716 7.373266 8.616221 7.335792 6.283758 6.284891 5.002697 5.007649 11.491500 12.979137 2.751911 2.399036 2.399763 1.390472 1.392447 0.000000 4.839225 11.980811 2.040061 3.227669 7.987500 4.057280 3.999832 4.808666 3.187667 1.090236 4.172082 2.176223 4.242215 2.163324 4.898374 5.084807 6.101771 6.260457 6.689129 4.542699 4.447847 8.691376 9.913182 8.429170 10.811464 9.460223 10.588720 0.000000 2.744983 11.555759 2.721901 3.359703 6.310784 2.068516 2.591696 4.233457 2.181656 4.088243 1.086639 4.244941 2.775201 5.034999 2.992364 3.938123 4.229357 4.952074 5.062559 3.322327 3.820124 7.426277 8.288977 7.936060 9.512286 9.199891 9.901456 4.602382 0.000000 4.073268 10.885059 3.344005 2.646514 6.216038 2.071609 3.288395 3.956087 2.145666 4.343314 1.089563 3.892745 2.710202 5.271839 3.527243 3.304476 4.589412 4.415733 4.953168 2.706054 4.138222 7.112998 7.821896 7.632117 8.929025 8.755882 9.332503 5.060203 1.771823 0.000000 5.769641 11.927261 2.778928 2.081590 8.285028 3.070000 3.564141 3.275328 2.906464 2.179094 3.530165 1.093142 4.259524 3.465915 5.396908 4.748421 6.627587 6.107153 6.921434 2.872374 3.613793 8.875978 9.898830 8.745756 10.733935 9.670918 10.611988 2.376191 4.409412 4.063369 0.000000 6.028754 10.485514 3.235785 2.062739 7.505101 4.401349 5.100889 4.958561 3.185721 2.198435 4.335010 1.089889 4.012252 2.680724 5.232535 4.070428 6.221113 5.272887 6.229546 4.308709 5.349810 7.861271 8.904426 7.522539 9.580578 8.301199 9.289465 2.811691 5.223604 4.684201 1.789566 0.000000 5.613053 10.210292 3.395083 3.797061 7.184104 5.863156 6.182489 6.805453 4.070542 2.147737 5.521377 2.894059 4.407628 1.093453 5.076457 4.703494 5.864347 5.549486 6.067319 6.259271 6.711652 7.551308 8.822958 6.940149 9.489496 7.760097 8.997359 2.471755 6.026420 6.149284 3.698043 2.666592 0.000000 4.462543 8.926627 2.784730 2.928094 5.478129 5.253057 5.835904 6.648596 2.977347 2.171153 4.518809 2.761186 2.834698 1.092227 3.533271 3.005390 4.216985 3.789730 4.318312 5.805333 6.603185 5.904585 7.156622 5.454630 7.915878 6.408790 7.571063 3.075626 4.983154 4.985134 3.818251 2.734285 1.774045 0.000000 4.135975 10.180740 2.695633 3.981838 6.317646 5.553644 5.727019 6.917074 3.605783 2.157539 4.984154 3.489881 3.693326 1.092373 3.909801 4.363254 4.693355 5.091734 5.223148 6.307659 6.540497 6.937130 8.274299 6.499023 9.121926 7.540413 8.780531 2.519924 5.182709 5.736401 4.303866 3.747133 1.773850 1.776233 0.000000 4.916254 7.996047 3.835643 2.307293 4.569763 4.657215 5.813408 6.179987 2.700898 3.989375 3.636297 3.440501 2.137251 3.994609 3.364190 1.080836 3.849200 2.132774 3.370599 4.951189 6.558713 4.917893 5.746028 5.009733 6.548659 5.903528 6.599395 5.063347 4.334925 3.340186 4.291746 3.481670 4.639744 3.129692 4.697626 0.000000 2.794300 8.355481 5.077091 5.835252 2.551594 6.631285 7.145607 8.796171 4.746791 5.989835 5.254295 6.687464 3.423539 5.596331 2.157040 3.850194 1.081834 3.392633 2.143994 7.734900 8.412408 3.890229 4.903351 4.518394 6.201888 5.899688 6.600673 6.774873 4.800527 5.407535 7.516689 7.179471 6.585382 5.037382 5.233020 4.930996 0.000000 5.625937 5.766451 5.679443 4.695247 2.720351 6.787963 7.887858 8.518360 4.685395 5.933216 5.523129 5.730882 3.419257 5.447767 3.859031 2.148614 3.400588 1.081799 2.157252 7.248152 8.794399 2.624631 3.329173 2.895460 4.098292 3.745792 4.253467 7.017106 5.888610 5.129106 6.673995 5.662668 6.077134 4.389923 5.854062 2.456192 4.290678 0.000000 6.236765 12.381733 4.257158 2.927825 8.470346 2.129411 3.235748 2.153060 3.472865 4.621334 2.831817 3.536655 4.660359 5.877645 5.790799 5.006552 6.949873 6.300461 7.161574 1.077819 3.156005 9.153315 9.859435 9.440256 10.783843 10.393074 11.013316 5.045873 3.784808 2.645682 3.064481 4.171253 6.409668 5.832446 6.620904 4.495418 7.849408 6.789201 0.000000 6.617257 15.477451 4.838361 5.425859 10.750628 3.135294 2.099546 2.153754 5.214890 5.309742 4.483839 5.184401 6.663278 6.806313 7.243476 7.686771 8.620578 9.001229 9.407738 3.140713 1.078819 11.728948 12.678921 11.954615 13.779046 13.107502 13.958794 4.905110 4.678933 5.177852 4.353433 6.122091 7.291723 7.365256 7.102222 7.577068 9.195365 9.805148 4.169130 0.000000 7.333222 4.888601 8.663667 8.127815 2.595457 9.594059 10.596816 11.545726 7.724626 9.236444 8.181535 9.269244 6.255717 8.683677 5.921369 5.432691 4.746004 4.110592 3.665980 10.246804 11.671169 2.143928 1.082821 3.400237 2.158358 3.880795 3.388268 10.272013 8.151104 7.689774 10.177898 9.340066 9.411893 7.688048 8.767210 6.028010 4.888090 3.748645 9.845247 12.657969 0.000000 6.109670 4.883666 6.609766 6.451099 2.663010 8.640829 9.449434 10.464680 6.202447 6.648198 7.368924 7.024618 4.857351 5.550663 4.682170 4.147925 3.805276 3.126161 2.893138 9.325046 10.468128 2.150593 3.402211 1.082991 3.882693 2.153756 3.387631 7.580998 7.510116 7.350366 8.103518 6.868281 6.014288 4.605565 5.527731 4.731572 4.186178 3.051242 9.095091 11.349156 4.286856 0.000000 9.493855 2.871650 10.420430 9.616244 4.535032 11.486447 12.570235 13.288817 9.491027 10.726359 10.133083 10.636498 8.071443 9.984651 7.953066 6.999647 6.824668 5.668903 5.568292 11.980161 13.555853 3.388542 2.153612 3.882115 1.082359 3.410222 2.154441 11.783709 10.266567 9.607883 11.595016 10.470377 10.510051 8.922330 10.162596 7.348520 7.049250 4.926894 11.448924 14.571153 2.493668 4.965049 0.000000 8.573095 2.868773 8.770459 8.230137 4.569296 10.688378 11.604610 12.345125 8.283540 8.579710 9.475360 8.730367 7.028781 7.402339 7.067040 6.041711 6.198086 4.988111 5.083272 11.186432 12.519399 3.388660 3.880398 2.151180 3.409373 1.082315 2.155420 9.510324 9.753191 9.325705 9.805340 8.319647 7.597188 6.437890 7.528733 6.311984 6.575269 4.406253 10.795168 13.434058 4.963107 2.487043 4.301589 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4014122 0.0632482 0.0606133 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= 1.36D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.36D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96584566293 -2044.96584566 1 2.038166091768e+03 -1.017726061258e+04 3.409467015898e+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. PT714.400S Tue Jul 6 16:17:34 2021 GINC-CIBELES2-244 PAULAPLA 06-Jul-2021 0 Wavefunction difenoconazole_RR CONF98 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9658457 RMSD=7.532e-09 Dipole=-1.4535277,-0.5114457,-1.4591216 Quadrupole=-15.7006079,9.8618345,5.8387735,-19.8029583,-13.1963097,4.2989962 PG=C01 [X(C19H17Cl2N3O3)] 0 1.6676621823 -0.5560715443 3.0102725476 0 -7.1091298829 -1.8889895106 -2.850262304 0 3.308238701 -0.2933285645 0.4313728143 0 2.5057660334 1.0501284369 -1.2209366596 0 -3.0466129332 -0.7264766001 1.285182508 0 4.0936747891 2.4683911667 0.6875837228 0 5.1802406126 2.0590320559 1.4010085531 0 5.8172650387 3.358078941 -0.337594408 0 2.3795756077 0.7441439752 0.1662196921 0 3.6376075458 -0.9461385731 -0.8211709239 0 2.7506791518 2.0003680456 0.9810174603 0 3.5366933932 0.2201431817 -1.7963012857 0 0.9334534415 0.3317599892 0.4771196582 0 2.7009866131 -2.1054534934 -1.1230837948 0 0.530946219 -0.2423196774 1.6908429183 0 -0.0670324529 0.5498149115 -0.4753795624 0 -0.7879652496 -0.6077734543 1.9338085768 0 -1.3957410871 0.204841979 -0.258881096 0 -1.7480552819 -0.3833678262 0.9523160695 0 4.49669657 3.229174269 -0.3443672511 0 6.1821474011 2.6208834106 0.7489192874 0 -3.9648496831 -0.9832746705 0.2666874104 0 -5.1445664428 -0.2496807186 0.2574019535 0 -3.7346733521 -1.9959529826 -0.6609563313 0 -6.1191509795 -0.5291551594 -0.6993817447 0 -4.7005634277 -2.2729599587 -1.6237094166 0 -5.881409558 -1.5350722835 -1.6294478997 0 4.6651309301 -1.2951416923 -0.7162615361 0 2.6834199595 1.8055071299 2.0479237684 0 2.0475072211 2.7904880987 0.7194719751 0 4.4717819014 0.7836958115 -1.8508681928 0 3.2182271875 -0.0755010906 -2.7958170318 0 3.0412986865 -2.6220357702 -2.0247324156 0 1.6786377368 -1.7579281041 -1.2873672667 0 2.7017991506 -2.8175141576 -0.2946830269 0 0.2074445352 1.0013166494 -1.4182550964 0 -1.076838182 -1.062704298 2.8718679065 0 -2.1390145761 0.3930158343 -1.0220480714 0 3.8088997531 3.6663620713 -1.0497015473 0 7.2054860439 2.5021127239 1.0691114547 0 -5.2978772519 0.5313072372 0.9916060122 0 -2.8094548419 -2.5581552818 -0.6332363009 0 -7.043401843 0.033785053 -0.7183631266 0 -4.5363899499 -3.0563816312 -2.3522029001 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/CONF9 #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 CONF98 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 2684.7051757868 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 -0.0525127164 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.637416 0.000000 3.067776 11.037972 0.000000 4.602763 10.185251 2.275734 0.000000 5.022884 5.912477 6.426566 6.345539 0.000000 4.519712 12.530202 2.882646 2.859261 7.845254 0.000000 4.665480 13.590026 3.158827 3.878827 8.686403 1.362782 0.000000 6.614226 14.175222 4.496588 4.131943 9.893702 2.193923 2.261872 0.000000 3.207182 10.298936 1.417417 1.426097 5.732218 2.486561 3.331270 4.347895 0.000000 4.325829 10.977183 1.450348 2.329369 7.011689 3.760765 4.043371 4.848819 2.326938 0.000000 3.438922 11.270388 2.423639 2.410714 6.413797 1.452166 2.466293 3.603618 1.542632 3.566010 0.000000 5.215260 10.903799 2.297472 1.443167 7.330181 3.396253 4.038013 4.144330 2.337731 1.523573 3.391241 0.000000 2.782835 8.982558 2.456101 2.423142 4.196875 3.820535 4.676777 5.802929 1.535574 3.260526 2.518030 3.457999 0.000000 4.533539 9.963352 2.463511 3.163129 6.382494 5.112549 5.464493 6.338641 3.144171 1.520665 4.613836 2.561255 3.409521 0.000000 1.769593 9.039022 3.049954 3.748172 3.632891 4.587757 5.195783 6.709888 2.591335 4.056713 3.234303 4.626939 1.401679 4.012297 0.000000 4.047459 7.821699 3.595212 2.724970 3.688685 4.727040 5.773426 6.521525 2.536790 4.010213 3.487792 3.852318 1.398490 3.889974 2.382766 0.000000 2.681707 8.030316 4.374366 4.852806 2.352933 5.903073 6.558598 8.032205 3.871094 5.223992 4.498024 5.770774 2.442938 4.874466 1.390006 2.768383 0.000000 4.544315 6.613789 4.780382 4.106314 2.444763 6.012748 7.031130 7.872519 3.837261 5.193797 4.685516 5.166508 2.446007 4.781996 2.777319 1.389728 2.416117 0.000000 3.991508 6.742968 5.083857 4.987277 1.383754 6.506030 7.359886 8.537937 4.350467 5.698011 5.091329 5.987294 2.815619 5.202580 2.399826 2.394782 1.391207 1.391803 0.000000 5.795268 12.929436 3.797661 3.079029 8.672031 1.343927 2.209706 1.326862 3.304281 4.289360 2.513003 3.476203 4.665464 5.682361 5.649825 5.293747 6.916640 6.623799 7.329991 0.000000 5.965512 14.489690 4.105218 4.456836 9.831705 2.094930 1.320876 1.362758 4.280332 4.654408 3.494837 4.386357 5.732604 6.161261 6.404782 6.696304 7.772429 8.017313 8.482630 2.099056 0.000000 6.279725 4.519092 7.307596 6.943819 1.395147 8.776729 9.704380 10.719248 6.576154 7.679985 7.383137 7.872565 5.076118 6.901023 4.773826 4.253705 3.607338 2.878917 2.396696 9.471847 10.778871 0.000000 7.353817 4.025471 8.454708 7.899530 2.384340 9.639402 10.641411 11.555592 7.590041 8.875526 8.241434 8.933236 6.109720 8.179385 5.853738 5.192063 4.681724 3.811408 3.469447 10.267352 11.695135 1.389236 0.000000 6.688528 4.023861 7.327668 6.966726 2.423315 9.112188 10.008511 10.954896 6.751029 7.448376 7.792718 7.685887 5.338995 6.453160 5.177036 4.468441 4.164485 3.236629 3.024852 9.754877 11.029336 1.392487 2.425005 0.000000 8.625353 2.730475 9.497889 8.783812 3.663048 10.733628 11.780773 12.558643 8.637066 9.766424 9.375293 9.746795 7.201705 8.969898 7.072428 6.151625 5.946546 4.800353 4.675023 11.267089 12.780542 2.404273 1.394043 2.799769 0.000000 8.060756 2.730029 8.501954 7.945837 3.686301 10.254809 11.204703 11.999475 7.901590 8.481133 8.975909 8.608005 6.552877 7.420352 6.517549 5.545839 5.544114 4.350185 4.350146 10.793507 12.166037 2.403781 2.798102 1.391607 2.430561 0.000000 8.914815 1.767185 9.499397 8.786060 4.145476 10.995393 12.019208 12.746403 8.755748 9.571407 9.686425 9.581716 7.373266 8.616221 7.335792 6.283758 6.284891 5.002697 5.007649 11.491500 12.979137 2.751911 2.399036 2.399763 1.390472 1.392447 0.000000 4.839225 11.980811 2.040061 3.227669 7.987500 4.057280 3.999832 4.808666 3.187667 1.090236 4.172082 2.176223 4.242215 2.163324 4.898374 5.084807 6.101771 6.260457 6.689129 4.542699 4.447847 8.691376 9.913182 8.429170 10.811464 9.460223 10.588720 0.000000 2.744983 11.555759 2.721901 3.359703 6.310784 2.068516 2.591696 4.233457 2.181656 4.088243 1.086639 4.244941 2.775201 5.034999 2.992364 3.938123 4.229357 4.952074 5.062559 3.322327 3.820124 7.426277 8.288977 7.936060 9.512286 9.199891 9.901456 4.602382 0.000000 4.073268 10.885059 3.344005 2.646514 6.216038 2.071609 3.288395 3.956087 2.145666 4.343314 1.089563 3.892745 2.710202 5.271839 3.527243 3.304476 4.589412 4.415733 4.953168 2.706054 4.138222 7.112998 7.821896 7.632117 8.929025 8.755882 9.332503 5.060203 1.771823 0.000000 5.769641 11.927261 2.778928 2.081590 8.285028 3.070000 3.564141 3.275328 2.906464 2.179094 3.530165 1.093142 4.259524 3.465915 5.396908 4.748421 6.627587 6.107153 6.921434 2.872374 3.613793 8.875978 9.898830 8.745756 10.733935 9.670918 10.611988 2.376191 4.409412 4.063369 0.000000 6.028754 10.485514 3.235785 2.062739 7.505101 4.401349 5.100889 4.958561 3.185721 2.198435 4.335010 1.089889 4.012252 2.680724 5.232535 4.070428 6.221113 5.272887 6.229546 4.308709 5.349810 7.861271 8.904426 7.522539 9.580578 8.301199 9.289465 2.811691 5.223604 4.684201 1.789566 0.000000 5.613053 10.210292 3.395083 3.797061 7.184104 5.863156 6.182489 6.805453 4.070542 2.147737 5.521377 2.894059 4.407628 1.093453 5.076457 4.703494 5.864347 5.549486 6.067319 6.259271 6.711652 7.551308 8.822958 6.940149 9.489496 7.760097 8.997359 2.471755 6.026420 6.149284 3.698043 2.666592 0.000000 4.462543 8.926627 2.784730 2.928094 5.478129 5.253057 5.835904 6.648596 2.977347 2.171153 4.518809 2.761186 2.834698 1.092227 3.533271 3.005390 4.216985 3.789730 4.318312 5.805333 6.603185 5.904585 7.156622 5.454630 7.915878 6.408790 7.571063 3.075626 4.983154 4.985134 3.818251 2.734285 1.774045 0.000000 4.135975 10.180740 2.695633 3.981838 6.317646 5.553644 5.727019 6.917074 3.605783 2.157539 4.984154 3.489881 3.693326 1.092373 3.909801 4.363254 4.693355 5.091734 5.223148 6.307659 6.540497 6.937130 8.274299 6.499023 9.121926 7.540413 8.780531 2.519924 5.182709 5.736401 4.303866 3.747133 1.773850 1.776233 0.000000 4.916254 7.996047 3.835643 2.307293 4.569763 4.657215 5.813408 6.179987 2.700898 3.989375 3.636297 3.440501 2.137251 3.994609 3.364190 1.080836 3.849200 2.132774 3.370599 4.951189 6.558713 4.917893 5.746028 5.009733 6.548659 5.903528 6.599395 5.063347 4.334925 3.340186 4.291746 3.481670 4.639744 3.129692 4.697626 0.000000 2.794300 8.355481 5.077091 5.835252 2.551594 6.631285 7.145607 8.796171 4.746791 5.989835 5.254295 6.687464 3.423539 5.596331 2.157040 3.850194 1.081834 3.392633 2.143994 7.734900 8.412408 3.890229 4.903351 4.518394 6.201888 5.899688 6.600673 6.774873 4.800527 5.407535 7.516689 7.179471 6.585382 5.037382 5.233020 4.930996 0.000000 5.625937 5.766451 5.679443 4.695247 2.720351 6.787963 7.887858 8.518360 4.685395 5.933216 5.523129 5.730882 3.419257 5.447767 3.859031 2.148614 3.400588 1.081799 2.157252 7.248152 8.794399 2.624631 3.329173 2.895460 4.098292 3.745792 4.253467 7.017106 5.888610 5.129106 6.673995 5.662668 6.077134 4.389923 5.854062 2.456192 4.290678 0.000000 6.236765 12.381733 4.257158 2.927825 8.470346 2.129411 3.235748 2.153060 3.472865 4.621334 2.831817 3.536655 4.660359 5.877645 5.790799 5.006552 6.949873 6.300461 7.161574 1.077819 3.156005 9.153315 9.859435 9.440256 10.783843 10.393074 11.013316 5.045873 3.784808 2.645682 3.064481 4.171253 6.409668 5.832446 6.620904 4.495418 7.849408 6.789201 0.000000 6.617257 15.477451 4.838361 5.425859 10.750628 3.135294 2.099546 2.153754 5.214890 5.309742 4.483839 5.184401 6.663278 6.806313 7.243476 7.686771 8.620578 9.001229 9.407738 3.140713 1.078819 11.728948 12.678921 11.954615 13.779046 13.107502 13.958794 4.905110 4.678933 5.177852 4.353433 6.122091 7.291723 7.365256 7.102222 7.577068 9.195365 9.805148 4.169130 0.000000 7.333222 4.888601 8.663667 8.127815 2.595457 9.594059 10.596816 11.545726 7.724626 9.236444 8.181535 9.269244 6.255717 8.683677 5.921369 5.432691 4.746004 4.110592 3.665980 10.246804 11.671169 2.143928 1.082821 3.400237 2.158358 3.880795 3.388268 10.272013 8.151104 7.689774 10.177898 9.340066 9.411893 7.688048 8.767210 6.028010 4.888090 3.748645 9.845247 12.657969 0.000000 6.109670 4.883666 6.609766 6.451099 2.663010 8.640829 9.449434 10.464680 6.202447 6.648198 7.368924 7.024618 4.857351 5.550663 4.682170 4.147925 3.805276 3.126161 2.893138 9.325046 10.468128 2.150593 3.402211 1.082991 3.882693 2.153756 3.387631 7.580998 7.510116 7.350366 8.103518 6.868281 6.014288 4.605565 5.527731 4.731572 4.186178 3.051242 9.095091 11.349156 4.286856 0.000000 9.493855 2.871650 10.420430 9.616244 4.535032 11.486447 12.570235 13.288817 9.491027 10.726359 10.133083 10.636498 8.071443 9.984651 7.953066 6.999647 6.824668 5.668903 5.568292 11.980161 13.555853 3.388542 2.153612 3.882115 1.082359 3.410222 2.154441 11.783709 10.266567 9.607883 11.595016 10.470377 10.510051 8.922330 10.162596 7.348520 7.049250 4.926894 11.448924 14.571153 2.493668 4.965049 0.000000 8.573095 2.868773 8.770459 8.230137 4.569296 10.688378 11.604610 12.345125 8.283540 8.579710 9.475360 8.730367 7.028781 7.402339 7.067040 6.041711 6.198086 4.988111 5.083272 11.186432 12.519399 3.388660 3.880398 2.151180 3.409373 1.082315 2.155420 9.510324 9.753191 9.325705 9.805340 8.319647 7.597188 6.437890 7.528733 6.311984 6.575269 4.406253 10.795168 13.434058 4.963107 2.487043 4.301589 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4014122 0.0632482 0.0606133 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= 1.36D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.36D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96584566293 -2044.96584566 1 2.038166091768e+03 -1.017726061258e+04 3.409467015898e+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 4.6775 265.06 0.0361 0.000 103 107 -0.14408 105 106 0.66428 -2044.79394945 2 Singlet-A 4.9541 250.27 0.3451 0.000 104 106 0.11555 105 107 0.67159 3 Singlet-A 5.0107 247.44 0.0332 0.000 101 107 0.18286 103 106 -0.10634 103 107 -0.17346 103 109 0.12224 104 106 0.21698 105 107 -0.13490 105 108 0.54220 105 109 0.11229 4 Singlet-A 5.3033 233.79 0.0414 0.000 103 106 -0.21993 104 106 0.45182 105 108 -0.35951 105 109 0.27016 5 Singlet-A 5.3676 230.99 0.0075 0.000 104 106 -0.33957 104 107 0.23932 105 109 0.53918 6 Singlet-A 5.5332 224.08 0.1179 0.000 101 107 -0.16868 101 109 -0.11494 103 107 -0.34550 103 108 -0.17115 104 107 -0.17391 104 108 0.45168 105 106 -0.18266 105 108 -0.10744 7 Singlet-A 5.5783 222.26 0.1252 0.000 102 106 0.10737 103 106 0.53124 103 107 -0.10489 104 106 0.21560 104 107 0.32821 8 Singlet-A 5.6660 218.82 0.0391 0.000 103 106 -0.16656 104 107 0.24339 105 109 -0.16689 105 110 0.49071 105 111 -0.14246 105 112 -0.22029 9 Singlet-A 5.7099 217.14 0.0098 0.000 100 106 0.15363 102 106 0.59174 102 108 0.23934 103 108 0.10668 10 Singlet-A 5.7394 216.02 0.0273 0.000 101 106 -0.14962 102 107 0.11578 103 106 -0.15303 103 108 0.11648 104 107 0.26245 104 109 0.11738 104 111 0.10762 104 113 -0.10210 105 109 -0.10167 105 111 -0.19901 105 112 0.45406 105 113 0.11573 PT38651.700S Tue Jul 6 16:58:03 2021 GINC-CIBELES2-244 PAULAPLA 06-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF98 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9658457 RMSD=9.251e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.6676621823 -0.5560715443 3.0102725476 0 -7.1091298829 -1.8889895106 -2.850262304 0 3.308238701 -0.2933285645 0.4313728143 0 2.5057660334 1.0501284369 -1.2209366596 0 -3.0466129332 -0.7264766001 1.285182508 0 4.0936747891 2.4683911667 0.6875837228 0 5.1802406126 2.0590320559 1.4010085531 0 5.8172650387 3.358078941 -0.337594408 0 2.3795756077 0.7441439752 0.1662196921 0 3.6376075458 -0.9461385731 -0.8211709239 0 2.7506791518 2.0003680456 0.9810174603 0 3.5366933932 0.2201431817 -1.7963012857 0 0.9334534415 0.3317599892 0.4771196582 0 2.7009866131 -2.1054534934 -1.1230837948 0 0.530946219 -0.2423196774 1.6908429183 0 -0.0670324529 0.5498149115 -0.4753795624 0 -0.7879652496 -0.6077734543 1.9338085768 0 -1.3957410871 0.204841979 -0.258881096 0 -1.7480552819 -0.3833678262 0.9523160695 0 4.49669657 3.229174269 -0.3443672511 0 6.1821474011 2.6208834106 0.7489192874 0 -3.9648496831 -0.9832746705 0.2666874104 0 -5.1445664428 -0.2496807186 0.2574019535 0 -3.7346733521 -1.9959529826 -0.6609563313 0 -6.1191509795 -0.5291551594 -0.6993817447 0 -4.7005634277 -2.2729599587 -1.6237094166 0 -5.881409558 -1.5350722835 -1.6294478997 0 4.6651309301 -1.2951416923 -0.7162615361 0 2.6834199595 1.8055071299 2.0479237684 0 2.0475072211 2.7904880987 0.7194719751 0 4.4717819014 0.7836958115 -1.8508681928 0 3.2182271875 -0.0755010906 -2.7958170318 0 3.0412986865 -2.6220357702 -2.0247324156 0 1.6786377368 -1.7579281041 -1.2873672667 0 2.7017991506 -2.8175141576 -0.2946830269 0 0.2074445352 1.0013166494 -1.4182550964 0 -1.076838182 -1.062704298 2.8718679065 0 -2.1390145761 0.3930158343 -1.0220480714 0 3.8088997531 3.6663620713 -1.0497015473 0 7.2054860439 2.5021127239 1.0691114547 0 -5.2978772519 0.5313072372 0.9916060122 0 -2.8094548419 -2.5581552818 -0.6332363009 0 -7.043401843 0.033785053 -0.7183631266 0 -4.5363899499 -3.0563816312 -2.3522029001 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/CONF9 #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 CONF98 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 2684.7051757868 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 -0.0525127164 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.637416 0.000000 3.067776 11.037972 0.000000 4.602763 10.185251 2.275734 0.000000 5.022884 5.912477 6.426566 6.345539 0.000000 4.519712 12.530202 2.882646 2.859261 7.845254 0.000000 4.665480 13.590026 3.158827 3.878827 8.686403 1.362782 0.000000 6.614226 14.175222 4.496588 4.131943 9.893702 2.193923 2.261872 0.000000 3.207182 10.298936 1.417417 1.426097 5.732218 2.486561 3.331270 4.347895 0.000000 4.325829 10.977183 1.450348 2.329369 7.011689 3.760765 4.043371 4.848819 2.326938 0.000000 3.438922 11.270388 2.423639 2.410714 6.413797 1.452166 2.466293 3.603618 1.542632 3.566010 0.000000 5.215260 10.903799 2.297472 1.443167 7.330181 3.396253 4.038013 4.144330 2.337731 1.523573 3.391241 0.000000 2.782835 8.982558 2.456101 2.423142 4.196875 3.820535 4.676777 5.802929 1.535574 3.260526 2.518030 3.457999 0.000000 4.533539 9.963352 2.463511 3.163129 6.382494 5.112549 5.464493 6.338641 3.144171 1.520665 4.613836 2.561255 3.409521 0.000000 1.769593 9.039022 3.049954 3.748172 3.632891 4.587757 5.195783 6.709888 2.591335 4.056713 3.234303 4.626939 1.401679 4.012297 0.000000 4.047459 7.821699 3.595212 2.724970 3.688685 4.727040 5.773426 6.521525 2.536790 4.010213 3.487792 3.852318 1.398490 3.889974 2.382766 0.000000 2.681707 8.030316 4.374366 4.852806 2.352933 5.903073 6.558598 8.032205 3.871094 5.223992 4.498024 5.770774 2.442938 4.874466 1.390006 2.768383 0.000000 4.544315 6.613789 4.780382 4.106314 2.444763 6.012748 7.031130 7.872519 3.837261 5.193797 4.685516 5.166508 2.446007 4.781996 2.777319 1.389728 2.416117 0.000000 3.991508 6.742968 5.083857 4.987277 1.383754 6.506030 7.359886 8.537937 4.350467 5.698011 5.091329 5.987294 2.815619 5.202580 2.399826 2.394782 1.391207 1.391803 0.000000 5.795268 12.929436 3.797661 3.079029 8.672031 1.343927 2.209706 1.326862 3.304281 4.289360 2.513003 3.476203 4.665464 5.682361 5.649825 5.293747 6.916640 6.623799 7.329991 0.000000 5.965512 14.489690 4.105218 4.456836 9.831705 2.094930 1.320876 1.362758 4.280332 4.654408 3.494837 4.386357 5.732604 6.161261 6.404782 6.696304 7.772429 8.017313 8.482630 2.099056 0.000000 6.279725 4.519092 7.307596 6.943819 1.395147 8.776729 9.704380 10.719248 6.576154 7.679985 7.383137 7.872565 5.076118 6.901023 4.773826 4.253705 3.607338 2.878917 2.396696 9.471847 10.778871 0.000000 7.353817 4.025471 8.454708 7.899530 2.384340 9.639402 10.641411 11.555592 7.590041 8.875526 8.241434 8.933236 6.109720 8.179385 5.853738 5.192063 4.681724 3.811408 3.469447 10.267352 11.695135 1.389236 0.000000 6.688528 4.023861 7.327668 6.966726 2.423315 9.112188 10.008511 10.954896 6.751029 7.448376 7.792718 7.685887 5.338995 6.453160 5.177036 4.468441 4.164485 3.236629 3.024852 9.754877 11.029336 1.392487 2.425005 0.000000 8.625353 2.730475 9.497889 8.783812 3.663048 10.733628 11.780773 12.558643 8.637066 9.766424 9.375293 9.746795 7.201705 8.969898 7.072428 6.151625 5.946546 4.800353 4.675023 11.267089 12.780542 2.404273 1.394043 2.799769 0.000000 8.060756 2.730029 8.501954 7.945837 3.686301 10.254809 11.204703 11.999475 7.901590 8.481133 8.975909 8.608005 6.552877 7.420352 6.517549 5.545839 5.544114 4.350185 4.350146 10.793507 12.166037 2.403781 2.798102 1.391607 2.430561 0.000000 8.914815 1.767185 9.499397 8.786060 4.145476 10.995393 12.019208 12.746403 8.755748 9.571407 9.686425 9.581716 7.373266 8.616221 7.335792 6.283758 6.284891 5.002697 5.007649 11.491500 12.979137 2.751911 2.399036 2.399763 1.390472 1.392447 0.000000 4.839225 11.980811 2.040061 3.227669 7.987500 4.057280 3.999832 4.808666 3.187667 1.090236 4.172082 2.176223 4.242215 2.163324 4.898374 5.084807 6.101771 6.260457 6.689129 4.542699 4.447847 8.691376 9.913182 8.429170 10.811464 9.460223 10.588720 0.000000 2.744983 11.555759 2.721901 3.359703 6.310784 2.068516 2.591696 4.233457 2.181656 4.088243 1.086639 4.244941 2.775201 5.034999 2.992364 3.938123 4.229357 4.952074 5.062559 3.322327 3.820124 7.426277 8.288977 7.936060 9.512286 9.199891 9.901456 4.602382 0.000000 4.073268 10.885059 3.344005 2.646514 6.216038 2.071609 3.288395 3.956087 2.145666 4.343314 1.089563 3.892745 2.710202 5.271839 3.527243 3.304476 4.589412 4.415733 4.953168 2.706054 4.138222 7.112998 7.821896 7.632117 8.929025 8.755882 9.332503 5.060203 1.771823 0.000000 5.769641 11.927261 2.778928 2.081590 8.285028 3.070000 3.564141 3.275328 2.906464 2.179094 3.530165 1.093142 4.259524 3.465915 5.396908 4.748421 6.627587 6.107153 6.921434 2.872374 3.613793 8.875978 9.898830 8.745756 10.733935 9.670918 10.611988 2.376191 4.409412 4.063369 0.000000 6.028754 10.485514 3.235785 2.062739 7.505101 4.401349 5.100889 4.958561 3.185721 2.198435 4.335010 1.089889 4.012252 2.680724 5.232535 4.070428 6.221113 5.272887 6.229546 4.308709 5.349810 7.861271 8.904426 7.522539 9.580578 8.301199 9.289465 2.811691 5.223604 4.684201 1.789566 0.000000 5.613053 10.210292 3.395083 3.797061 7.184104 5.863156 6.182489 6.805453 4.070542 2.147737 5.521377 2.894059 4.407628 1.093453 5.076457 4.703494 5.864347 5.549486 6.067319 6.259271 6.711652 7.551308 8.822958 6.940149 9.489496 7.760097 8.997359 2.471755 6.026420 6.149284 3.698043 2.666592 0.000000 4.462543 8.926627 2.784730 2.928094 5.478129 5.253057 5.835904 6.648596 2.977347 2.171153 4.518809 2.761186 2.834698 1.092227 3.533271 3.005390 4.216985 3.789730 4.318312 5.805333 6.603185 5.904585 7.156622 5.454630 7.915878 6.408790 7.571063 3.075626 4.983154 4.985134 3.818251 2.734285 1.774045 0.000000 4.135975 10.180740 2.695633 3.981838 6.317646 5.553644 5.727019 6.917074 3.605783 2.157539 4.984154 3.489881 3.693326 1.092373 3.909801 4.363254 4.693355 5.091734 5.223148 6.307659 6.540497 6.937130 8.274299 6.499023 9.121926 7.540413 8.780531 2.519924 5.182709 5.736401 4.303866 3.747133 1.773850 1.776233 0.000000 4.916254 7.996047 3.835643 2.307293 4.569763 4.657215 5.813408 6.179987 2.700898 3.989375 3.636297 3.440501 2.137251 3.994609 3.364190 1.080836 3.849200 2.132774 3.370599 4.951189 6.558713 4.917893 5.746028 5.009733 6.548659 5.903528 6.599395 5.063347 4.334925 3.340186 4.291746 3.481670 4.639744 3.129692 4.697626 0.000000 2.794300 8.355481 5.077091 5.835252 2.551594 6.631285 7.145607 8.796171 4.746791 5.989835 5.254295 6.687464 3.423539 5.596331 2.157040 3.850194 1.081834 3.392633 2.143994 7.734900 8.412408 3.890229 4.903351 4.518394 6.201888 5.899688 6.600673 6.774873 4.800527 5.407535 7.516689 7.179471 6.585382 5.037382 5.233020 4.930996 0.000000 5.625937 5.766451 5.679443 4.695247 2.720351 6.787963 7.887858 8.518360 4.685395 5.933216 5.523129 5.730882 3.419257 5.447767 3.859031 2.148614 3.400588 1.081799 2.157252 7.248152 8.794399 2.624631 3.329173 2.895460 4.098292 3.745792 4.253467 7.017106 5.888610 5.129106 6.673995 5.662668 6.077134 4.389923 5.854062 2.456192 4.290678 0.000000 6.236765 12.381733 4.257158 2.927825 8.470346 2.129411 3.235748 2.153060 3.472865 4.621334 2.831817 3.536655 4.660359 5.877645 5.790799 5.006552 6.949873 6.300461 7.161574 1.077819 3.156005 9.153315 9.859435 9.440256 10.783843 10.393074 11.013316 5.045873 3.784808 2.645682 3.064481 4.171253 6.409668 5.832446 6.620904 4.495418 7.849408 6.789201 0.000000 6.617257 15.477451 4.838361 5.425859 10.750628 3.135294 2.099546 2.153754 5.214890 5.309742 4.483839 5.184401 6.663278 6.806313 7.243476 7.686771 8.620578 9.001229 9.407738 3.140713 1.078819 11.728948 12.678921 11.954615 13.779046 13.107502 13.958794 4.905110 4.678933 5.177852 4.353433 6.122091 7.291723 7.365256 7.102222 7.577068 9.195365 9.805148 4.169130 0.000000 7.333222 4.888601 8.663667 8.127815 2.595457 9.594059 10.596816 11.545726 7.724626 9.236444 8.181535 9.269244 6.255717 8.683677 5.921369 5.432691 4.746004 4.110592 3.665980 10.246804 11.671169 2.143928 1.082821 3.400237 2.158358 3.880795 3.388268 10.272013 8.151104 7.689774 10.177898 9.340066 9.411893 7.688048 8.767210 6.028010 4.888090 3.748645 9.845247 12.657969 0.000000 6.109670 4.883666 6.609766 6.451099 2.663010 8.640829 9.449434 10.464680 6.202447 6.648198 7.368924 7.024618 4.857351 5.550663 4.682170 4.147925 3.805276 3.126161 2.893138 9.325046 10.468128 2.150593 3.402211 1.082991 3.882693 2.153756 3.387631 7.580998 7.510116 7.350366 8.103518 6.868281 6.014288 4.605565 5.527731 4.731572 4.186178 3.051242 9.095091 11.349156 4.286856 0.000000 9.493855 2.871650 10.420430 9.616244 4.535032 11.486447 12.570235 13.288817 9.491027 10.726359 10.133083 10.636498 8.071443 9.984651 7.953066 6.999647 6.824668 5.668903 5.568292 11.980161 13.555853 3.388542 2.153612 3.882115 1.082359 3.410222 2.154441 11.783709 10.266567 9.607883 11.595016 10.470377 10.510051 8.922330 10.162596 7.348520 7.049250 4.926894 11.448924 14.571153 2.493668 4.965049 0.000000 8.573095 2.868773 8.770459 8.230137 4.569296 10.688378 11.604610 12.345125 8.283540 8.579710 9.475360 8.730367 7.028781 7.402339 7.067040 6.041711 6.198086 4.988111 5.083272 11.186432 12.519399 3.388660 3.880398 2.151180 3.409373 1.082315 2.155420 9.510324 9.753191 9.325705 9.805340 8.319647 7.597188 6.437890 7.528733 6.311984 6.575269 4.406253 10.795168 13.434058 4.963107 2.487043 4.301589 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4014122 0.0632482 0.0606133 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= 8.48D-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 -2044.97076107532 -2045.05344048686 -0.082679411546 -2045.05338005524 0.000060431619 -2045.05397758546 -0.000597530218 -2045.05402354423 -0.000045958771 -2045.05402995113 -0.000006406894 -2045.05403051188 -0.000000560750 -2045.05403054405 -0.000000032172 -2045.05403054945 -0.000000005404 -2045.05403055019 -0.000000000734 -2045.05403055067 -0.000000000481 -2045.05403055042 0.000000000253 -2045.05403055 12 2.037751703320e+03 -1.017739468605e+04 3.409927292930e+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. PT30482.200S Tue Jul 6 17:29:58 2021 GINC-CIBELES2-244 PAULAPLA 06-Jul-2021 0 Single Point difenoconazole_RR CONF98 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0540306 RMSD=4.417e-09 Dipole=-1.4499717,-0.4861362,-1.3827274 Quadrupole=-15.8655996,9.9939237,5.8716759,-19.5422039,-13.3400654,4.0080864 PG=C01 [X(C19H17Cl2N3O3)] 0 1.6676621823 -0.5560715443 3.0102725476 0 -7.1091298829 -1.8889895106 -2.850262304 0 3.308238701 -0.2933285645 0.4313728143 0 2.5057660334 1.0501284369 -1.2209366596 0 -3.0466129332 -0.7264766001 1.285182508 0 4.0936747891 2.4683911667 0.6875837228 0 5.1802406126 2.0590320559 1.4010085531 0 5.8172650387 3.358078941 -0.337594408 0 2.3795756077 0.7441439752 0.1662196921 0 3.6376075458 -0.9461385731 -0.8211709239 0 2.7506791518 2.0003680456 0.9810174603 0 3.5366933932 0.2201431817 -1.7963012857 0 0.9334534415 0.3317599892 0.4771196582 0 2.7009866131 -2.1054534934 -1.1230837948 0 0.530946219 -0.2423196774 1.6908429183 0 -0.0670324529 0.5498149115 -0.4753795624 0 -0.7879652496 -0.6077734543 1.9338085768 0 -1.3957410871 0.204841979 -0.258881096 0 -1.7480552819 -0.3833678262 0.9523160695 0 4.49669657 3.229174269 -0.3443672511 0 6.1821474011 2.6208834106 0.7489192874 0 -3.9648496831 -0.9832746705 0.2666874104 0 -5.1445664428 -0.2496807186 0.2574019535 0 -3.7346733521 -1.9959529826 -0.6609563313 0 -6.1191509795 -0.5291551594 -0.6993817447 0 -4.7005634277 -2.2729599587 -1.6237094166 0 -5.881409558 -1.5350722835 -1.6294478997 0 4.6651309301 -1.2951416923 -0.7162615361 0 2.6834199595 1.8055071299 2.0479237684 0 2.0475072211 2.7904880987 0.7194719751 0 4.4717819014 0.7836958115 -1.8508681928 0 3.2182271875 -0.0755010906 -2.7958170318 0 3.0412986865 -2.6220357702 -2.0247324156 0 1.6786377368 -1.7579281041 -1.2873672667 0 2.7017991506 -2.8175141576 -0.2946830269 0 0.2074445352 1.0013166494 -1.4182550964 0 -1.076838182 -1.062704298 2.8718679065 0 -2.1390145761 0.3930158343 -1.0220480714 0 3.8088997531 3.6663620713 -1.0497015473 0 7.2054860439 2.5021127239 1.0691114547 0 -5.2978772519 0.5313072372 0.9916060122 0 -2.8094548419 -2.5581552818 -0.6332363009 0 -7.043401843 0.033785053 -0.7183631266 0 -4.5363899499 -3.0563816312 -2.3522029001