Gaussian 16 GINC-CIBELES2-178 PAULAPLA Optimization difenoconazole_RR CONF44 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-2508629/Gau-28968.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508629/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF44/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 CONF44 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 1.7309 1.7323 1.4039 1.4332 1.3921 1.4152 1.3652 1.3717 1.3363 1.4388 1.3337 1.3072 1.3097 1.346 1.5311 1.5301 1.5334 1.5111 1.093 1.0903 1.0885 1.0886 1.0968 1.3928 1.3942 1.0909 1.0899 1.0909 1.3871 1.3826 1.0809 1.3842 1.0816 1.3874 1.0816 1.0784 1.079 1.3867 1.3889 1.3861 1.0822 1.3857 1.0824 1.3856 1.0814 1.3865 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 108.3208 105.4433 120.3763 122.3362 109.7038 127.8194 102.2005 101.8904 105.2843 106.6412 110.0454 109.4068 113.0882 111.9698 103.0513 112.3073 107.1488 113.7085 110.6733 109.6289 113.0928 108.399 108.4131 108.97 109.8599 107.9723 103.608 108.8387 111.2192 113.1333 111.6149 108.3706 125.5342 117.8259 116.5731 111.8509 111.4531 109.4331 108.5132 107.9198 107.5134 122.8392 115.4237 121.737 122.9428 119.1982 117.8585 119.8305 120.3726 119.7938 118.7555 119.5542 121.6901 116.395 123.4215 120.1233 110.5922 122.9894 126.4028 115.602 121.2949 123.0972 117.1181 122.1989 120.6024 119.8487 120.1851 119.965 119.57 121.2084 119.2208 119.4202 119.7475 120.83 119.6421 119.6184 120.7377 119.5687 119.5221 120.909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -28.4214 -144.6016 93.7498 7.3388 -115.4294 124.1333 38.965 153.2348 -81.2183 -33.3705 -154.0136 86.6664 149.9454 -32.8776 139.008 -44.2405 -176.4119 -0.4109 88.5065 -150.5455 -33.5794 -86.7259 34.222 151.1882 0.9793 179.6255 176.7015 -4.6523 -0.2772 -179.418 -1.0505 -179.6396 0.8377 179.9612 178.4733 57.8495 -60.2543 65.0823 -55.5415 -173.6454 -61.1063 178.2699 60.166 -151.2218 31.861 -33.7972 149.2856 90.3597 -86.5575 15.68 133.3709 -104.087 137.5069 -104.8022 17.7399 -98.586 19.1048 141.647 61.2314 -60.4467 -179.2303 -55.3048 -176.9829 64.2335 -179.776 58.5458 -60.2378 0.7672 -179.0689 177.7189 -2.1172 178.0243 -1.7178 0.829 -178.9131 -178.0704 1.2867 1.7771 -178.8658 0.7946 -179.0233 -179.46 0.7221 177.2197 -0.0562 -2.1412 -179.4171 -178.2642 -1.1879 1.5496 178.6259 176.8256 -2.7756 0.0193 -179.5819 -177.3499 2.3131 -0.7092 178.9537 0.7061 -179.8396 -179.6918 -0.2375 0.665 -179.8188 -179.0047 0.5115 179.4178 -0.7517 -0.0305 179.8 179.8935 0.063 0.3828 -179.4478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2770.9246963018 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= 1.44D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.53D-07 NBFU= 709 Berny optimization. local minimum Step number 20 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00212 0.00441 0.00625 0.01029 0.01132 0.01442 0.01501 0.01860 0.02017 0.02218 0.02246 0.02255 0.02261 0.02262 0.02269 0.02272 0.02272 0.02274 0.02275 0.02277 0.02284 0.02289 0.02341 0.02377 0.02538 0.02661 0.02674 0.03209 0.04005 0.04353 0.04694 0.04996 0.05692 0.05721 0.05733 0.05910 0.05974 0.07036 0.07208 0.08013 0.09395 0.09963 0.10893 0.11053 0.11339 0.13630 0.14548 0.15471 0.15871 0.15911 0.15968 0.15973 0.15980 0.16000 0.16001 0.16005 0.16008 0.16025 0.16029 0.16163 0.20289 0.20452 0.20727 0.21902 0.22457 0.22986 0.23042 0.23393 0.24067 0.24541 0.24695 0.24912 0.24996 0.25393 0.25961 0.27278 0.27482 0.28331 0.29697 0.31528 0.31989 0.32271 0.33488 0.34043 0.34477 0.34702 0.34737 0.34816 0.34869 0.34982 0.35064 0.35698 0.35725 0.35779 0.35813 0.35823 0.35830 0.35968 0.36139 0.36198 0.38223 0.40369 0.40485 0.41027 0.42434 0.43311 0.43473 0.44145 0.44929 0.46909 0.47419 0.47740 0.47827 0.48026 0.48234 0.48720 0.49237 0.50648 0.51269 0.53362 0.54902 0.58301 0.61629 0.62189 0.64282 -5.66573917e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33672 3.34037 2.69244 2.75858 2.66873 2.71517 2.61889 2.63260 2.57474 2.74305 2.53962 2.49596 2.50550 2.57501 2.90348 2.91181 2.90362 2.86377 2.06367 2.05815 2.05673 2.05638 2.07023 2.64618 2.64846 2.06435 2.06421 2.06782 2.63224 2.62195 2.04337 2.62381 2.04437 2.63104 2.04476 2.03745 2.03855 2.62711 2.63278 2.63337 2.04637 2.63015 2.04625 2.62795 2.04540 2.63067 2.04545 1.88995 1.83166 2.08130 2.13603 1.91148 2.23405 1.78981 1.79110 1.83090 1.84014 1.92057 1.90771 1.97739 1.97654 1.79747 1.94079 1.85352 1.99713 1.93180 1.93371 1.99366 1.88932 1.89282 1.87889 1.89817 1.90994 1.80675 1.88651 1.92222 1.98127 1.94542 1.91763 2.19881 2.04926 2.03448 1.93139 1.93167 1.91076 1.90310 1.89725 1.88884 2.14803 2.00842 2.12671 2.14441 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-0.00027 0.00012 0.00010 0.00011 0.00012 0.00010 0.00011 0.00010 0.00008 0.00008 0.00009 0.00006 0.00004 0.00001 -0.00007 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 3.33669 3.34035 2.69240 2.75858 2.66874 2.71514 2.61892 2.63261 2.57474 2.74305 2.53964 2.49598 2.50550 2.57502 2.90348 2.91181 2.90365 2.86377 2.06365 2.05815 2.05673 2.05638 2.07022 2.64615 2.64847 2.06434 2.06421 2.06782 2.63225 2.62194 2.04337 2.62379 2.04437 2.63104 2.04477 2.03745 2.03854 2.62710 2.63279 2.63337 2.04637 2.63014 2.04625 2.62794 2.04540 2.63067 2.04545 1.88995 1.83168 2.08124 2.13602 1.91148 2.23405 1.78982 1.79111 1.83089 1.84015 1.92061 1.90772 1.97739 1.97650 1.79748 1.94082 1.85349 1.99710 1.93183 1.93371 1.99366 1.88930 1.89283 1.87892 1.89813 1.90995 1.80678 1.88650 1.92222 1.98124 1.94542 1.91765 2.19883 2.04922 2.03450 1.93139 1.93168 1.91074 1.90311 1.89725 1.88884 2.14804 2.00843 2.12670 2.14440 2.06560 2.07318 2.08563 2.10922 2.08834 2.07064 2.10353 2.10900 2.03190 2.14588 2.10410 1.92700 2.14160 2.21452 2.00525 2.12414 2.15373 2.04807 2.11821 2.11504 2.08713 2.08910 2.10695 2.08425 2.09979 2.09914 2.07741 2.09954 2.10621 2.07988 2.09821 2.10506 2.08131 2.07927 2.12260 -0.47152 -2.48498 1.66108 0.07871 -2.06804 2.11012 0.69260 2.65859 -1.40263 -0.62989 -2.73618 1.45186 2.58865 -0.60784 2.34568 -0.86070 -3.09022 -0.00547 1.55167 -2.63879 -0.56812 -1.52192 0.57082 2.64148 0.01333 -3.13937 3.09400 -0.05870 -0.00403 -3.13434 -0.01460 3.13868 0.01172 -3.14137 3.13941 1.04087 -1.02691 1.17949 -0.91906 -2.98684 -1.04298 -3.14152 1.07388 -2.67124 0.51012 -0.62791 2.55345 1.55753 -1.54430 0.33140 2.37221 -1.73433 2.44013 -1.80225 0.37439 -1.64338 0.39743 2.57407 1.05528 -1.05648 -3.13709 -0.97213 -3.08390 1.11868 3.11235 1.00058 -1.08002 0.00196 -3.13184 3.10409 -0.02971 3.12080 -0.02331 0.01518 -3.12893 -3.11367 0.02572 0.02071 -3.12308 0.00823 -3.13934 -3.13083 0.00479 3.09229 0.00419 -0.04713 -3.13523 -3.10269 -0.01819 0.04490 3.12939 3.07948 -0.06231 0.00254 -3.13924 -3.08407 0.05953 -0.00975 3.13386 0.00565 3.14044 -3.13575 -0.00096 0.00857 -3.14158 -3.13503 -0.00200 3.13472 -0.00677 -0.00004 -3.14154 3.14129 -0.00040 0.00830 -3.13339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001308 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.143597e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7657 1.7677 1.4248 1.4598 1.4122 1.4368 1.3859 1.3931 1.3625 1.4516 1.3439 1.3208 1.3259 1.3626 1.5365 1.5409 1.5365 1.5154 1.092 1.0891 1.0884 1.0882 1.0955 1.4003 1.4015 1.0924 1.0923 1.0942 1.3929 1.3875 1.0813 1.3885 1.0818 1.3923 1.082 1.0782 1.0788 1.3902 1.3932 1.3935 1.0829 1.3918 1.0828 1.3906 1.0824 1.3921 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.2864 104.9462 119.2497 122.3853 109.5195 128.0018 102.5488 102.6225 104.9028 105.432 110.0408 109.3036 113.2962 113.2475 102.9877 111.1993 106.1987 114.427 110.6838 110.7936 114.2283 108.25 108.4505 107.6525 108.7569 109.4316 103.5189 108.0892 110.135 113.5184 111.4645 109.8721 125.9828 117.4137 116.5672 110.6602 110.6768 109.4786 109.0393 108.7047 108.2224 123.0732 115.0738 121.8516 122.8654 118.3505 118.784 119.4977 120.8496 119.6525 118.6395 120.5219 120.8377 116.4175 122.9522 120.5549 110.4094 122.705 126.8821 114.8928 121.7043 123.3995 117.346 121.3647 121.1827 119.5842 119.6961 120.7197 119.419 120.3096 120.2713 119.0264 120.2948 120.6776 119.1685 120.2182 120.6115 119.2506 119.1332 121.6162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -27.0053 -142.3675 95.1831 4.4935 -118.5074 120.883 39.6822 152.3244 -80.3633 -36.0994 -156.7824 83.1756 148.3405 -34.8052 134.3819 -49.3315 -177.0569 -0.3118 88.9045 -151.1922 -32.5525 -87.2013 32.702 151.3417 0.7618 -179.8718 177.2733 -3.3603 -0.2316 -179.585 -0.8352 179.8314 0.6711 -179.9878 179.873 59.6354 -58.8391 67.5777 -52.6599 -171.1344 -59.762 -179.9996 61.5259 -153.0556 29.2199 -35.9827 146.2928 89.2356 -88.4888 19.003 135.9335 -99.3539 139.8232 -103.2463 21.4663 -94.1443 22.7862 147.4987 60.4564 -60.5378 -179.7478 -55.7059 -176.7001 64.0898 178.3188 57.3246 -61.8854 0.1074 -179.4448 177.8489 -1.7033 178.8126 -1.3326 0.8713 -179.2739 -178.3993 1.4746 1.1864 -178.9396 0.471 -179.8699 -179.3832 0.2759 177.1764 0.2416 -2.6991 -179.6339 -177.7716 -1.0432 2.5704 179.2988 176.4403 -3.5701 0.1465 -179.8639 -176.7034 3.4113 -0.5591 179.5556 0.3235 179.9342 -179.6659 -0.0553 0.4912 -179.9994 -179.6234 -0.114 179.6063 -0.3885 -0.0028 -179.9975 179.9832 -0.022 0.4758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0551001168 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 10.490058 0.000000 4.510216 10.155828 0.000000 2.889426 11.135908 2.222498 0.000000 4.966713 5.858883 6.296468 6.426191 0.000000 3.318815 11.595712 3.654875 2.924876 6.372937 0.000000 3.412825 11.054387 4.478848 3.918578 5.679588 1.336299 0.000000 3.549891 12.946640 5.653215 4.281799 7.299723 2.173198 2.245240 0.000000 3.227604 10.274082 1.403935 1.392133 5.699438 2.478441 3.280370 4.357868 0.000000 4.766592 10.386500 1.433151 2.318486 6.798512 4.681545 5.579614 6.444114 2.299975 0.000000 3.849097 11.133438 2.355101 2.387216 6.396717 1.438838 2.431629 3.569529 1.531105 3.537540 0.000000 3.655102 10.823133 2.323307 1.415242 6.640479 4.298376 5.213293 5.659493 2.233879 1.533396 3.557001 0.000000 2.747857 8.964582 2.405203 2.439264 4.171430 3.011326 3.202228 4.659295 1.530134 3.135633 2.537431 2.977944 0.000000 5.468960 9.316724 2.445696 3.568389 6.473756 5.842804 6.536508 7.632896 3.365084 1.511111 4.711972 2.549141 3.619105 0.000000 1.730885 8.969508 3.688084 2.972997 3.615442 3.346442 3.238513 4.376982 2.599739 4.163311 3.435621 3.546690 1.392847 4.571569 0.000000 4.003310 7.857458 2.753979 3.648410 3.659706 3.972536 3.936946 5.761336 2.505326 3.589711 3.302910 3.922004 1.394187 3.630468 2.370896 0.000000 2.642230 7.936651 4.789333 4.331743 2.336702 4.477144 4.026022 5.306201 3.866560 5.238062 4.639451 4.728937 2.428280 5.328450 1.387079 2.747343 0.000000 4.497670 6.654790 4.111973 4.833093 2.423845 4.959906 4.601401 6.499244 3.807504 4.802990 4.535648 5.033931 2.439631 4.557441 2.770494 1.382598 2.401770 0.000000 3.947577 6.702706 4.956830 5.099241 1.365213 5.169344 4.640165 6.298550 4.335835 5.503166 5.087727 5.359444 2.808609 5.320949 2.397985 2.383672 1.384244 1.387359 0.000000 3.392789 12.697664 4.530756 3.222091 7.275653 1.333740 2.183202 1.309661 3.329818 5.310330 2.490486 4.628771 3.983293 6.592183 4.035640 5.126877 5.198551 6.087309 6.114152 0.000000 3.495081 11.936509 5.542436 4.543579 6.319803 2.057367 1.307191 1.346008 4.244156 6.502931 3.447543 5.888317 4.185932 7.526235 3.871308 5.072474 4.574877 5.627805 5.408407 2.062370 0.000000 6.183596 4.489170 6.898903 7.339526 1.371735 7.479742 6.843082 8.577493 6.543824 7.326674 7.319750 7.371227 5.053611 6.742483 4.732947 4.255431 3.553828 2.899835 2.374749 8.465086 7.586185 0.000000 7.315448 3.987398 8.055767 8.571864 2.353447 8.402794 7.617714 9.421819 7.695398 8.590893 8.314258 8.687652 6.214803 8.016506 5.897599 5.343055 4.679897 3.960809 3.516213 9.415708 8.320334 1.386698 0.000000 6.528587 3.988944 6.711094 7.310662 2.416875 7.941730 7.513223 9.214195 6.584845 6.918701 7.571675 7.079558 5.191811 6.084496 5.048534 4.330440 4.057136 3.135234 2.938958 8.934337 8.343439 1.388940 2.411035 0.000000 8.562303 2.699914 8.930362 9.633823 3.628625 9.619309 8.886517 10.745470 8.733585 9.393495 9.410387 9.619970 7.294963 8.644215 7.095396 6.300158 5.922156 4.941696 4.703512 10.676489 9.649127 2.399446 1.386060 2.783641 0.000000 7.898916 2.700046 7.730461 8.525701 3.668192 9.212871 8.791092 10.559755 7.765657 7.885809 8.753303 8.191825 6.439271 6.882926 6.403430 5.458952 5.441246 4.299739 4.284768 10.249268 9.664528 2.397683 2.778762 1.385696 2.411633 0.000000 8.807054 1.732280 8.773189 9.601764 4.126800 9.970765 9.400117 11.250313 8.752307 9.067794 9.594625 9.389131 7.379278 8.130591 7.299775 6.336552 6.227797 5.067887 4.999753 11.041569 10.244461 2.756897 2.393281 2.396461 1.385594 1.386511 0.000000 5.620683 11.291916 2.042625 2.903515 7.875600 5.193814 6.233342 6.933240 3.042177 1.093003 3.984690 2.174707 4.121877 2.141910 5.171427 4.562587 6.300621 5.816466 6.574019 5.710162 7.127503 8.381141 9.628303 7.939896 10.397196 8.848811 10.033799 0.000000 4.578273 12.054056 2.574774 2.601678 7.455873 2.061383 3.258534 3.909514 2.149036 3.597321 1.090297 3.692992 3.470349 4.944135 4.386353 4.226390 5.654206 5.524431 6.130392 2.672429 4.087425 8.348090 9.362171 8.523062 10.426428 9.671848 10.554134 3.740854 0.000000 4.572306 10.694607 2.606646 3.321175 6.237137 2.060233 2.575974 4.196981 2.159064 3.991085 1.088524 4.322780 2.780960 4.960205 3.818212 3.082956 4.815754 4.240589 4.987046 3.293338 3.783425 7.056522 7.938578 7.355855 8.981610 8.461734 9.204208 4.446152 1.762394 0.000000 4.249596 11.776369 3.176599 2.045218 7.637691 4.927721 5.957770 6.058471 3.149017 2.201808 4.269956 1.088600 4.024198 3.197218 4.470627 5.009147 5.661974 6.114460 6.382433 5.009089 6.495566 8.379081 9.712293 8.046335 10.637174 9.136961 10.368798 2.370949 4.181106 5.128233 0.000000 3.336224 10.131837 2.965550 2.080782 5.984321 4.766809 5.468458 5.988290 2.729784 2.189403 4.185485 1.096847 2.894234 2.596873 3.154549 3.783977 4.138612 4.660924 4.795709 5.126852 6.099452 6.685999 8.040907 6.338030 8.955875 7.461049 8.691105 3.019746 4.535223 4.882682 1.772216 0.000000 4.991206 8.391616 2.747390 3.669791 5.456241 5.749869 6.246133 7.473309 3.336715 2.168103 4.766551 2.792426 3.112220 1.090916 3.908201 2.987816 4.459549 3.695486 4.366607 6.565405 7.227173 5.697714 6.995430 5.030827 7.637547 5.884056 7.143094 3.063973 5.223744 4.962951 3.623557 2.461537 0.000000 6.348099 9.175468 2.735153 4.359082 6.863064 6.329032 6.992537 8.267925 3.913084 2.162454 5.069031 3.496708 4.187924 1.089945 5.292918 3.892743 5.976277 4.783262 5.756087 7.192822 8.083684 6.982053 8.168204 6.273051 8.681726 6.919152 8.110339 2.486634 5.249890 5.115159 4.118643 3.660694 1.770077 0.000000 5.963579 9.766260 3.375099 4.098464 7.161333 6.657806 7.410204 8.312561 4.203088 2.137884 5.587825 2.824360 4.487997 1.090936 5.265422 4.615334 5.995014 5.448152 6.074851 7.269857 8.314607 7.389283 8.698181 6.612155 9.270323 7.342327 8.654499 2.467774 5.732729 5.944252 3.153449 2.755103 1.764258 1.758910 0.000000 4.882766 8.065523 2.405725 3.932886 4.532624 4.287520 4.410811 6.284823 2.667593 3.380371 3.316720 4.114800 2.140661 3.378010 3.356681 1.080906 3.828076 2.115804 3.353458 5.506868 5.646469 4.923724 5.923385 4.861664 6.736405 5.814089 6.675444 4.205821 4.076827 2.889712 5.166402 4.180972 2.965701 3.355189 4.447109 0.000000 2.750333 8.222875 5.755459 5.005516 2.544831 5.086201 4.542436 5.506383 4.744346 6.108076 5.463409 5.408725 3.405187 6.206616 2.147325 3.828951 1.081608 3.380419 2.138662 5.609231 4.815202 3.822357 4.839604 4.437876 6.114626 5.802286 6.510163 7.160594 6.455239 5.720548 6.240539 4.730382 5.323804 6.924708 6.770811 4.909667 0.000000 5.578815 5.887615 4.709020 5.749508 2.716496 5.809703 5.412555 7.428826 4.639016 5.416657 5.282089 5.865709 3.406934 4.982649 3.851608 2.134634 3.392282 1.081602 2.161296 7.005391 6.492015 2.701918 3.550287 2.845709 4.326093 3.757996 4.398759 6.369841 6.226385 4.815594 6.946688 5.521418 4.145994 4.994221 5.881645 2.421265 4.287604 0.000000 3.854101 13.381630 4.561076 3.088755 8.067676 2.123218 3.209438 2.134119 3.524680 5.148402 2.813961 4.410210 4.477153 6.544108 4.636774 5.678794 5.904792 6.758236 6.850107 1.078394 3.119933 9.221329 10.245814 9.571651 11.475828 10.872942 11.748837 5.372464 2.605887 3.753231 4.570595 5.053164 6.672005 7.168325 7.115902 5.965993 6.328105 7.681053 0.000000 4.037050 11.956847 6.468301 5.510307 6.297689 3.096343 2.082869 2.135923 5.169399 7.439101 4.434808 6.808975 4.881419 8.368670 4.382180 5.640653 4.797244 5.968610 5.586135 3.104624 1.079014 7.588292 8.182098 8.490863 9.536844 9.799258 10.259358 8.120582 5.127827 4.640387 7.445654 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5.614381 11.462640 10.312937 3.378356 2.139625 3.865025 1.081394 3.394099 2.150603 11.392625 11.264188 9.754567 11.666988 9.996286 8.680306 9.673007 10.321488 7.616264 6.957117 5.198028 12.304379 10.119002 2.463157 4.947295 0.000000 8.364780 2.851983 7.868230 8.746944 4.548988 9.724599 9.429643 11.157076 8.054135 7.861623 9.147697 8.244810 6.834777 6.704322 6.896552 5.868896 6.061938 4.872200 4.984537 10.749554 10.341390 3.376872 3.860122 2.137904 3.393306 1.081367 2.150444 8.765592 9.998994 8.893459 9.131472 7.503055 5.761852 6.685503 7.041754 6.121046 6.464402 4.345545 11.291404 10.558209 4.942318 2.448571 4.290804 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3358461 0.0781369 0.0693964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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2.414904 0.000000 3.982727 6.749849 4.975674 5.132311 1.385857 5.248617 4.755789 6.401457 4.353354 5.553456 5.143674 5.366608 2.815722 5.413568 2.402629 2.390678 1.388461 1.392287 0.000000 3.434135 12.821832 4.586257 3.304851 7.376892 1.343908 2.210450 1.325851 3.377119 5.387043 2.513014 4.736798 4.040062 6.694712 4.097550 5.198698 5.271432 6.171441 6.194028 0.000000 3.593052 12.137332 5.615688 4.675485 6.466459 2.093541 1.320807 1.362637 4.320250 6.622707 3.494469 6.041278 4.279477 7.681645 3.984547 5.176238 4.701645 5.750795 5.537448 2.098634 0.000000 6.234941 4.522287 6.915129 7.372151 1.393110 7.588422 6.991188 8.714682 6.571755 7.359498 7.398841 7.356521 5.075658 6.801728 4.756323 4.271955 3.577995 2.912832 2.397509 8.573992 7.751093 0.000000 7.383090 4.026120 8.009468 8.585763 2.377547 8.488530 7.742018 9.561260 7.684305 8.570713 8.353660 8.649508 6.203404 8.007979 5.916960 5.301522 4.714049 3.915070 3.523294 9.516296 8.479313 1.390206 0.000000 6.539829 4.025510 6.773176 7.328201 2.429441 8.062066 7.677242 9.337585 6.634719 6.971592 7.679490 7.041460 5.234767 6.172973 5.057191 4.403728 4.054150 3.213755 2.969298 9.037095 8.506301 1.393207 2.424741 0.000000 8.623190 2.731443 8.874316 9.630565 3.658060 9.709342 9.020389 10.888554 8.717493 9.349564 9.452161 9.552544 7.283256 8.601253 7.111722 6.263680 5.954179 4.908295 4.716904 10.778103 9.816169 2.405710 1.393519 2.799619 0.000000 7.909345 2.731020 7.767997 8.521579 3.689872 9.332932 8.959891 10.688467 7.800583 7.900712 8.854805 8.117774 6.471284 6.915768 6.409152 5.516540 5.442982 4.362031 4.314156 10.352155 9.835526 2.404809 2.796779 1.391815 2.429305 0.000000 8.834084 1.767650 8.748669 9.583490 4.145880 10.069756 9.547751 11.380886 8.750105 9.033040 9.658473 9.298935 7.379295 8.098514 7.301981 6.336372 6.237153 5.072786 5.013751 11.137049 10.409860 2.754644 2.399247 2.400769 1.390649 1.392090 0.000000 5.708897 11.276881 2.052544 2.881113 7.940815 5.189906 6.265335 6.976999 3.045800 1.092045 3.947056 2.176886 4.155624 2.159659 5.226675 4.581227 6.362955 5.843493 6.617392 5.725374 7.185481 8.420066 9.608507 8.013598 10.359308 8.890981 10.017795 0.000000 4.590296 12.122776 2.562454 2.573149 7.520537 2.069640 3.292690 3.937332 2.135834 3.568641 1.089127 3.678122 3.485017 4.923728 4.402681 4.265438 5.686307 5.575124 6.171941 2.685624 4.131933 8.412315 9.389985 8.611038 10.453779 9.752613 10.599804 3.655881 0.000000 4.613690 10.812745 2.572214 3.330280 6.325294 2.071612 2.601300 4.225992 2.149576 3.979654 1.088373 4.326811 2.810391 4.955616 3.856351 3.138402 4.872890 4.313505 5.054129 3.314904 3.821392 7.152135 7.981956 7.499010 9.032962 8.601696 9.294236 4.386311 1.777487 0.000000 4.341774 11.653110 3.216082 2.054143 7.648780 5.007260 6.072509 6.205550 3.178189 2.208961 4.303362 1.088189 4.039216 3.205791 4.505379 4.995494 5.685919 6.094462 6.375614 5.120502 6.648922 8.345576 9.662346 7.976867 10.553488 9.028593 10.252218 2.390128 4.177237 5.141783 0.000000 3.449328 9.975927 2.943907 2.085245 5.957345 4.816758 5.555973 6.121802 2.707488 2.189292 4.175985 1.095518 2.856037 2.626693 3.166478 3.699649 4.138700 4.576971 4.744689 5.218111 6.235850 6.609824 7.950330 6.224102 8.833202 7.311332 8.535526 3.039263 4.493530 4.846775 1.787394 0.000000 5.183687 8.323291 2.724697 3.711680 5.560825 5.831885 6.372744 7.624263 3.370935 2.158261 4.789075 2.797006 3.190298 1.092404 4.043609 2.997833 4.600867 3.719731 4.454036 6.674384 7.393821 5.743561 6.975932 5.098657 7.580841 5.889913 7.089341 3.067680 5.201231 4.952803 3.620741 2.469573 0.000000 6.515852 9.194747 2.725545 4.384928 7.000534 6.374316 7.077373 8.367284 3.949513 2.158414 5.069619 3.505765 4.278116 1.092332 5.421571 3.952511 6.120894 4.860976 5.872924 7.258323 8.199548 7.084145 8.182363 6.445435 8.670907 7.045053 8.142103 2.489741 5.203691 5.083033 4.124484 3.683694 1.779064 0.000000 6.156407 9.675703 3.394690 4.142166 7.266161 6.743454 7.540873 8.467971 4.256743 2.144721 5.618339 2.844122 4.573451 1.094242 5.397727 4.647683 6.130066 5.486331 6.161400 7.382278 8.485337 7.434443 8.684273 6.665462 9.212803 7.331669 8.590913 2.501541 5.711693 5.943076 3.161025 2.811652 1.776904 1.771466 0.000000 4.922168 8.101401 2.368216 3.924354 4.563990 4.338198 4.482818 6.354051 2.657342 3.359346 3.352522 4.065653 2.138389 3.351461 3.363873 1.081306 3.844614 2.130521 3.367521 5.562974 5.730009 4.949199 5.874510 4.965803 6.693169 5.902621 6.687233 4.189101 4.107158 2.932911 5.125287 4.064598 2.894382 3.352000 4.417642 0.000000 2.778271 8.260532 5.803435 5.064516 2.558541 5.160686 4.655140 5.612661 4.775686 6.198862 5.515113 5.468361 3.421176 6.358260 2.157786 3.845129 1.081834 3.391229 2.141138 5.686321 4.949842 3.842741 4.898952 4.401041 6.166790 5.777333 6.516482 7.233725 6.488626 5.778615 6.279629 4.760898 5.485751 7.083700 6.928308 4.926408 0.000000 5.625512 5.914386 4.716641 5.776662 2.711278 5.907359 5.534691 7.541273 4.664489 5.435672 5.362252 5.841896 3.424324 5.002840 3.864122 2.149616 3.398768 1.082043 2.157263 7.103285 6.622425 2.689494 3.452647 2.943174 4.249243 3.838325 4.391592 6.397209 6.300826 4.912717 6.917796 5.420952 4.128578 5.053624 5.887286 2.457725 4.288178 0.000000 3.863570 13.461519 4.613680 3.141762 8.140105 2.129398 3.236491 2.153188 3.558739 5.207339 2.830701 4.497167 4.512483 6.622483 4.669720 5.730920 5.947187 6.818112 6.900970 1.078172 3.156174 9.296585 10.314173 9.635914 11.541332 10.933753 11.803695 5.375222 2.615115 3.772412 4.666876 5.125084 6.753028 7.212472 7.202467 6.006850 6.373221 7.756771 0.000000 4.150546 12.203099 6.543388 5.648818 6.475967 3.133842 2.099006 2.153792 5.248943 7.567800 4.483453 6.971486 4.984201 8.539905 4.512529 5.755512 4.951675 6.110726 5.743108 3.140193 1.078752 7.789477 8.387380 8.683368 9.752051 10.004712 10.467419 8.186468 5.173666 4.681872 7.607419 7.063608 8.160683 9.053457 9.355964 6.379320 5.037502 6.931539 4.169329 0.000000 7.437085 4.889066 8.340291 8.833005 2.584586 8.373792 7.482692 9.296766 7.891427 9.035908 8.387456 9.064136 6.414018 8.625651 6.052626 5.587993 4.834740 4.238182 3.752273 9.379552 8.135233 2.144045 1.082894 3.399999 2.157847 3.879549 3.388405 10.067347 9.452754 7.979194 10.089772 8.420383 7.620110 8.811178 9.367710 6.196973 4.938398 3.864606 10.251688 7.921396 0.000000 5.888359 4.882473 6.113083 6.539968 2.677652 7.603420 7.375025 8.896573 5.986016 6.149118 7.169173 6.136573 4.653880 5.335803 4.478266 3.989071 3.636886 3.032389 2.790630 8.511365 8.195875 2.153192 3.403655 1.082826 3.882407 2.151535 3.386712 7.195707 8.045855 7.113748 7.025251 5.266198 4.249112 5.726432 5.747382 4.591570 4.034715 3.038960 9.020314 8.477174 4.289066 0.000000 9.530534 2.872429 9.782502 10.587236 4.527964 10.481522 9.711618 11.618196 9.622976 10.326767 10.263709 10.563701 8.197603 9.594710 8.030483 7.150946 6.859019 5.799981 5.628051 11.566675 10.484543 3.389684 2.152947 3.881989 1.082381 3.409128 2.154389 11.322550 11.274975 9.780394 11.578707 9.871162 8.593243 9.612108 10.232921 7.537381 7.034882 5.089993 12.372736 10.344831 2.492712 4.964783 0.000000 8.364567 2.869961 7.948846 8.747272 4.574310 9.861642 9.615683 11.287462 8.115381 7.903707 9.277441 8.170991 6.890719 6.769137 6.906939 5.967467 6.062270 4.971565 5.025828 10.859576 10.519689 3.389229 3.879164 2.150624 3.408467 1.082404 2.155013 8.845665 10.106516 9.071220 9.014415 7.347337 5.793973 6.872633 7.047885 6.265337 6.423336 4.479898 11.357407 10.766178 4.961948 2.482432 4.300958 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3269931 0.0770549 0.0683641 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= 719 719 719 719 719 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 2728.8527382374 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 -0.0529228069 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 2748.4861025601 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 -0.0554511757 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 2741.1625672438 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 -0.0541524964 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 2744.4767330630 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 -0.0540481791 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 2740.8551146788 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 -0.0539945699 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 2743.9886532183 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 -0.0543548842 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 2743.7841484652 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 -0.0542895780 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 2743.6559673473 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 -0.0542603008 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 2743.6164511837 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 -0.0542569353 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 2743.5076623904 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 -0.0542471491 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 2743.4611690421 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 -0.0542432685 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 2743.4680736509 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 -0.0542435479 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 2743.4586614138 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 -0.0542441059 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 2743.4180314583 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 -0.0542429694 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 2743.3668604428 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 -0.0542408064 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 2743.3195649818 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 -0.0542386818 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 2743.2946114983 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 -0.0542379564 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 2743.3033536131 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 -0.0542385353 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 2743.3337852111 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 -0.0542405517 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= 1.50D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.75D-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= 719 719 719 719 719 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37225805593 -2044.62398777585 -0.251729719926 -2044.92335082443 -0.299363048573 -2044.94592605811 -0.022575233678 -2044.95890696002 -0.012980901919 -2044.95934920798 -0.000442247952 -2044.95941570153 -0.000066493551 -2044.95941890150 -0.000003199970 -2044.95941920747 -0.000000305972 -2044.95941925393 -0.000000046457 -2044.95941925713 -0.000000003202 -2044.95941925761 -0.000000000477 -2044.95941925767 -0.000000000066 -2044.95941925777 -0.000000000096 -2044.95941925781 -0.000000000039 -2044.95941926 15 2.039021809960e+03 -1.035093989925e+04 3.496080641293e+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. -3.69035975e-01 2.72363173e+00 -2.76769845e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009127682 0.004874429 -0.012443445 -0.011858173 -0.008685281 0.004568891 -0.001789201 -0.000615021 0.016256199 0.012623316 0.006318765 -0.007758791 -0.002646038 0.008920250 -0.008590463 0.007205513 -0.008579466 0.005910485 -0.017032614 0.002730449 0.006098301 0.005637961 0.009258228 -0.010288742 -0.008202102 0.010910071 0.002537717 0.004002124 -0.011429757 -0.002793996 0.003183353 -0.001917987 0.008307511 0.002059861 -0.012169349 -0.006098589 -0.000823533 -0.000524592 0.000857297 -0.003864838 -0.003423633 0.000315811 -0.004915697 -0.002818014 0.003561969 -0.000943283 -0.001268613 0.004884022 -0.002011314 0.001746468 -0.004070105 -0.002028689 -0.000906677 0.005124966 0.007658080 -0.001324490 0.001431685 0.015191667 -0.007324171 0.001211191 -0.009889906 0.014762287 -0.007556920 -0.006133719 -0.004126292 0.003467082 -0.001065760 0.004547199 -0.000848498 0.003796492 -0.003264708 -0.001691588 -0.004255999 0.003011611 0.001089827 0.001393406 -0.004902627 0.000140979 0.006141401 0.004491971 -0.002497054 0.000225659 0.001409953 0.000462548 0.000217694 -0.001778381 -0.001866497 -0.001494541 -0.001331827 -0.000704772 0.000909155 0.000955773 0.000303432 -0.001313692 0.001609461 0.000792375 -0.000396044 0.002010630 -0.000629439 0.000260786 0.000564912 0.002254104 0.001477127 -0.001677438 -0.001312956 0.001767929 -0.000064550 0.000296598 -0.000850172 -0.000101051 -0.000166854 -0.001261836 -0.000094421 -0.001160939 -0.000525574 -0.000969577 0.000541558 -0.000147367 0.000120471 -0.000204502 0.001316926 0.000728178 -0.000276456 0.000877236 0.001517822 0.000009132 -0.001064765 -0.000175874 0.000350419 -0.000558513 -0.001015133 0.000186507 0.017032614 0.005286881 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96494130744 -2044.96494537935 -0.000004071911 -2044.96494538363 -0.000000004278 -2044.96494542173 -0.000000038104 -2044.96494542258 -0.000000000855 -2044.96494542268 -0.000000000095 -2044.96494542284 -0.000000000166 -2044.96494542268 0.000000000166 -2044.96494542 8 2.038176343306e+03 -1.029516264353e+04 3.468732868150e+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) PT131298.700S Tue Jul 6 12:48:56 2021 -5.13905309e-01 2.80828137e+00 -2.45814902e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9649454 7.93E-9 5.822E-6 0.7578491,-1.4554659,0.6976168,-24.95007,8.3865194,5.6605171 C01 [X(C19H17Cl2N3O3)] 0.4063855 -2.5774392 1.1843251 -0.000003428 -0.000002276 0.000005717 0.000006436 0.000002461 -0.000006215 0.000005497 -0.000004504 -0.000009225 -0.000001660 -0.000011529 -0.000004893 -0.000005374 0.000013633 -0.000010963 -0.000004369 -0.000005538 0.000011773 -0.000009199 -0.000007654 0.000012020 0.000002695 -0.000000474 0.000006907 -0.000005071 -0.000005796 0.000010671 0.000004309 0.000009043 0.000005593 -0.000000192 0.000000515 0.000002195 -0.000002751 0.000011137 -0.000011241 -0.000000195 0.000006266 -0.000015588 -0.000005676 -0.000005231 -0.000002453 0.000006978 0.000001514 0.000007406 -0.000003838 -0.000002576 0.000001140 -0.000007446 -0.000000312 0.000006153 -0.000000710 -0.000001301 0.000004560 0.000021467 -0.000001375 0.000002389 0.000010514 0.000002451 -0.000006788 -0.000002789 0.000014920 -0.000002276 -0.000013954 -0.000008353 0.000008342 0.000008791 0.000000940 -0.000003055 -0.000003770 -0.000007112 0.000000316 0.000000893 -0.000007734 -0.000000707 0.000011383 0.000004919 -0.000006884 -0.000008728 0.000000734 0.000000178 -0.000002405 0.000000135 -0.000002476 0.000000487 0.000003326 0.000000963 -0.000002575 -0.000004018 0.000000840 0.000002899 0.000003138 0.000002373 0.000000125 0.000003951 0.000001441 0.000002619 0.000000336 -0.000003128 0.000000713 -0.000001136 -0.000004957 0.000001762 0.000001715 -0.000004429 0.000000757 -0.000002391 -0.000001901 0.000000242 0.000002683 0.000000854 -0.000001954 -0.000003244 -0.000002959 -0.000001543 0.000001070 0.000005175 -0.000000536 -0.000000021 0.000006826 -0.000001171 -0.000001738 0.000002314 0.000002309 0.000002748 -0.000002166 -0.000000575 -0.000002581 -0.000000444 -0.000000965 -0.000000743 -0.000003400 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-CIBELES2-178 PAULAPLA Optimization difenoconazole_RR CONF44 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 CONF44 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/CONF44/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 1.7657 1.7677 1.4248 1.4598 1.4122 1.4368 1.3859 1.3931 1.3625 1.4516 1.3439 1.3208 1.3259 1.3626 1.5365 1.5409 1.5365 1.5154 1.092 1.0891 1.0884 1.0882 1.0955 1.4003 1.4015 1.0924 1.0923 1.0942 1.3929 1.3875 1.0813 1.3885 1.0818 1.3923 1.082 1.0782 1.0788 1.3902 1.3932 1.3935 1.0829 1.3918 1.0828 1.3906 1.0824 1.3921 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -27.0053 -142.3675 95.1831 4.4935 -118.5074 120.883 39.6822 152.3244 -80.3633 -36.0994 -156.7824 83.1756 148.3405 -34.8052 134.3819 -49.3315 -177.0569 -0.3118 88.9045 -151.1922 -32.5525 -87.2013 32.702 151.3417 0.7618 -179.8718 177.2733 -3.3603 -0.2316 -179.585 -0.8352 179.8314 0.6711 -179.9878 179.873 59.6354 -58.8391 67.5777 -52.6599 -171.1344 -59.762 -179.9996 61.5259 -153.0556 29.2199 -35.9827 146.2928 89.2356 -88.4888 19.003 135.9335 -99.3539 139.8232 -103.2463 21.4663 -94.1443 22.7862 147.4987 60.4564 -60.5378 -179.7478 -55.7059 -176.7001 64.0898 178.3188 57.3246 -61.8854 0.1074 -179.4448 177.8489 -1.7033 178.8126 -1.3326 0.8713 -179.2739 -178.3993 1.4746 1.1864 -178.9396 0.471 -179.8699 -179.3832 0.2759 177.1764 0.2416 -2.6991 -179.6339 -177.7716 -1.0432 2.5704 179.2988 176.4403 -3.5701 0.1465 -179.8639 -176.7034 3.4113 -0.5591 179.5556 0.3235 179.9342 -179.6659 -0.0553 0.4912 -179.9994 -179.6234 -0.114 179.6063 -0.3885 -0.0028 -179.9975 179.9832 -0.022 0.4758 -179.5295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00225 0.00294 0.00344 0.00802 0.00992 0.01074 0.01215 0.01265 0.01656 0.01697 0.01744 0.01745 0.01771 0.01821 0.02038 0.02117 0.02342 0.02398 0.02440 0.02510 0.02677 0.02715 0.02737 0.02906 0.02996 0.03095 0.03526 0.03627 0.03687 0.04247 0.04289 0.04413 0.04681 0.04782 0.04826 0.05233 0.05820 0.06509 0.06865 0.07306 0.08576 0.08772 0.09161 0.10414 0.10770 0.11006 0.11139 0.11151 0.11212 0.11580 0.11585 0.11760 0.11979 0.12212 0.12308 0.12316 0.12563 0.14628 0.14842 0.15120 0.15309 0.15912 0.17418 0.17481 0.17489 0.18111 0.19060 0.19359 0.19571 0.21064 0.21157 0.21186 0.21958 0.22406 0.23683 0.23922 0.24121 0.24288 0.24996 0.25261 0.25965 0.28150 0.28483 0.29354 0.30415 0.30623 0.31387 0.32231 0.33217 0.33345 0.33566 0.33725 0.34080 0.34343 0.34603 0.34983 0.35116 0.35412 0.35975 0.36094 0.36202 0.36268 0.36340 0.36456 0.36515 0.37063 0.37238 0.37540 0.38506 0.39752 0.40348 0.41311 0.41799 0.42103 0.43170 0.44942 0.46230 0.46561 0.46780 0.47850 0.48830 0.50939 0.51499 0.55036 0.59217 Angle between quadratic step and forces= 75.64 degrees. 1 2 0.00025954 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33672 3.34037 2.69244 2.75858 2.66873 2.71517 2.61889 2.63260 2.57474 2.74305 2.53962 2.49596 2.50550 2.57501 2.90348 2.91181 2.90362 2.86377 2.06367 2.05815 2.05673 2.05638 2.07023 2.64618 2.64846 2.06435 2.06421 2.06782 2.63224 2.62195 2.04337 2.62381 2.04437 2.63104 2.04476 2.03745 2.03855 2.62711 2.63278 2.63337 2.04637 2.63015 2.04625 2.62795 2.04540 2.63067 2.04545 1.88995 1.83166 2.08130 2.13603 1.91148 2.23405 1.78981 1.79110 1.83090 1.84014 1.92057 1.90771 1.97739 1.97654 1.79747 1.94079 1.85352 1.99713 1.93180 1.93371 1.99366 1.88932 1.89282 1.87889 1.89817 1.90994 1.80675 1.88651 1.92222 1.98127 1.94542 1.91763 2.19881 2.04926 2.03448 1.93139 1.93167 1.91076 1.90310 1.89725 1.88884 2.14803 2.00842 2.12671 2.14441 2.06561 2.07317 2.08563 2.10922 2.08833 2.07065 2.10350 2.10902 2.03187 2.14592 2.10408 1.92701 2.14161 2.21451 2.00526 2.12414 2.15373 2.04807 2.11821 2.11504 2.08714 2.08909 2.10696 2.08425 2.09980 2.09913 2.07740 2.09954 2.10622 2.07988 2.09820 2.10507 2.08132 2.07927 2.12260 -0.47133 -2.48478 1.66126 0.07843 -2.06834 2.10981 0.69258 2.65856 -1.40260 -0.63005 -2.73637 1.45169 2.58903 -0.60746 2.34541 -0.86100 -3.09023 -0.00544 1.55168 -2.63880 -0.56815 -1.52195 0.57076 2.64141 0.01330 -3.13935 3.09400 -0.05865 -0.00404 -3.13435 -0.01458 3.13865 0.01171 -3.14138 3.13938 1.04083 -1.02694 1.17945 -0.91909 -2.98686 -1.04304 -3.14159 1.07383 -2.67132 0.50998 -0.62802 2.55329 1.55746 -1.54442 0.33166 2.37249 -1.73405 2.44038 -1.80199 0.37466 -1.64313 0.39769 2.57434 1.05516 -1.05658 -3.13719 -0.97225 -3.08400 1.11858 3.11225 1.00050 -1.08010 0.00187 -3.13190 3.10405 -0.02973 3.12087 -0.02326 0.01521 -3.12892 -3.11366 0.02574 0.02071 -3.12309 0.00822 -3.13932 -3.13083 0.00482 3.09231 0.00422 -0.04711 -3.13520 -3.10270 -0.01821 0.04486 3.12935 3.07946 -0.06231 0.00256 -3.13922 -3.08406 0.05954 -0.00976 3.13384 0.00565 3.14044 -3.13576 -0.00097 0.00857 -3.14158 -3.13502 -0.00199 3.13472 -0.00678 -0.00005 -3.14155 3.14130 -0.00038 0.00830 -3.13338 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0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00020 -0.00022 -0.00019 0.00027 0.00030 0.00030 0.00005 0.00007 0.00001 0.00013 0.00017 0.00011 -0.00034 -0.00032 0.00020 0.00023 -0.00003 -0.00002 0.00004 0.00007 0.00008 0.00003 0.00006 0.00007 0.00002 -0.00001 0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00000 0.00004 0.00011 0.00005 0.00012 0.00002 0.00010 -0.00023 -0.00025 -0.00024 -0.00022 -0.00024 -0.00022 -0.00023 -0.00025 -0.00024 0.00008 0.00007 0.00006 0.00008 0.00007 0.00006 0.00008 0.00007 0.00006 0.00017 0.00012 0.00010 0.00005 -0.00010 -0.00010 -0.00004 -0.00004 -0.00006 -0.00004 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00005 0.00002 0.00004 0.00006 0.00008 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00004 0.00001 -0.00004 0.00006 0.00004 0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00005 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00009 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00004 0.00002 0.00000 -0.00006 0.00000 0.00002 -0.00001 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00005 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00002 0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00020 -0.00022 -0.00019 0.00027 0.00030 0.00030 0.00005 0.00007 0.00001 0.00013 0.00017 0.00011 -0.00034 -0.00032 0.00020 0.00023 -0.00003 -0.00002 0.00004 0.00007 0.00008 0.00003 0.00006 0.00007 0.00002 -0.00001 0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00000 0.00004 0.00011 0.00005 0.00012 0.00002 0.00010 -0.00023 -0.00025 -0.00024 -0.00022 -0.00024 -0.00022 -0.00023 -0.00025 -0.00024 0.00008 0.00007 0.00006 0.00008 0.00007 0.00006 0.00008 0.00007 0.00006 0.00017 0.00012 0.00010 0.00005 -0.00010 -0.00010 -0.00004 -0.00004 -0.00006 -0.00004 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00005 0.00002 0.00004 0.00006 0.00008 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 3.33669 3.34034 2.69240 2.75853 2.66874 2.71512 2.61895 2.63263 2.57474 2.74304 2.53964 2.49599 2.50549 2.57502 2.90348 2.91181 2.90367 2.86379 2.06365 2.05815 2.05673 2.05638 2.07022 2.64614 2.64848 2.06434 2.06420 2.06781 2.63225 2.62194 2.04337 2.62377 2.04437 2.63105 2.04476 2.03745 2.03854 2.62708 2.63279 2.63338 2.04637 2.63012 2.04625 2.62793 2.04540 2.63069 2.04545 1.88995 1.83166 2.08121 2.13604 1.91148 2.23404 1.78981 1.79112 1.83089 1.84015 1.92061 1.90772 1.97739 1.97648 1.79748 1.94082 1.85351 1.99709 1.93183 1.93371 1.99364 1.88930 1.89283 1.87894 1.89813 1.90996 1.80676 1.88651 1.92222 1.98123 1.94540 1.91767 2.19883 2.04922 2.03450 1.93137 1.93168 1.91074 1.90311 1.89726 1.88885 2.14804 2.00842 2.12670 2.14440 2.06559 2.07319 2.08562 2.10922 2.08834 2.07063 2.10355 2.10900 2.03189 2.14587 2.10411 1.92700 2.14159 2.21453 2.00525 2.12414 2.15374 2.04807 2.11820 2.11506 2.08712 2.08911 2.10695 2.08424 2.09978 2.09916 2.07741 2.09954 2.10622 2.07989 2.09822 2.10504 2.08132 2.07927 2.12260 -0.47153 -2.48500 1.66107 0.07869 -2.06805 2.11010 0.69263 2.65863 -1.40260 -0.62993 -2.73620 1.45180 2.58869 -0.60778 2.34561 -0.86077 -3.09025 -0.00546 1.55171 -2.63873 -0.56807 -1.52192 0.57082 2.64148 0.01331 -3.13937 3.09403 -0.05865 -0.00403 -3.13435 -0.01459 3.13867 0.01171 -3.14137 3.13937 1.04083 -1.02697 1.17944 -0.91909 -2.98689 -1.04302 -3.14156 1.07383 -2.67129 0.51009 -0.62797 2.55341 1.55748 -1.54433 0.33143 2.37224 -1.73429 2.44016 -1.80222 0.37443 -1.64336 0.39744 2.57410 1.05524 -1.05652 -3.13713 -0.97217 -3.08393 1.11864 3.11233 1.00057 -1.08005 0.00204 -3.13178 3.10415 -0.02968 3.12077 -0.02336 0.01517 -3.12896 -3.11372 0.02570 0.02069 -3.12308 0.00821 -3.13937 -3.13083 0.00477 3.09230 0.00419 -0.04714 -3.13526 -3.10268 -0.01816 0.04492 3.12943 3.07947 -0.06232 0.00254 -3.13925 -3.08407 0.05954 -0.00974 3.13387 0.00565 3.14044 -3.13575 -0.00095 0.00857 -3.14158 -3.13503 -0.00200 3.13473 -0.00677 -0.00004 -3.14153 3.14129 -0.00040 0.00829 -3.13340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001268 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.499291e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7657 1.7677 1.4248 1.4598 1.4122 1.4368 1.3859 1.3931 1.3625 1.4516 1.3439 1.3208 1.3259 1.3626 1.5365 1.5409 1.5365 1.5154 1.092 1.0891 1.0884 1.0882 1.0955 1.4003 1.4015 1.0924 1.0923 1.0942 1.3929 1.3875 1.0813 1.3885 1.0818 1.3923 1.082 1.0782 1.0788 1.3902 1.3932 1.3935 1.0829 1.3918 1.0828 1.3906 1.0824 1.3921 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.2864 104.9462 119.2497 122.3853 109.5195 128.0018 102.5488 102.6225 104.9028 105.432 110.0408 109.3036 113.2962 113.2475 102.9877 111.1993 106.1987 114.427 110.6838 110.7936 114.2283 108.25 108.4505 107.6525 108.7569 109.4316 103.5189 108.0892 110.135 113.5184 111.4645 109.8721 125.9828 117.4137 116.5672 110.6602 110.6768 109.4786 109.0393 108.7047 108.2224 123.0732 115.0738 121.8516 122.8654 118.3505 118.784 119.4977 120.8496 119.6525 118.6395 120.5219 120.8377 116.4175 122.9522 120.5549 110.4094 122.705 126.8821 114.8928 121.7043 123.3995 117.346 121.3647 121.1827 119.5842 119.6961 120.7197 119.419 120.3096 120.2713 119.0264 120.2948 120.6776 119.1685 120.2182 120.6115 119.2506 119.1332 121.6162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -27.0053 -142.3675 95.1831 4.4935 -118.5074 120.883 39.6822 152.3244 -80.3633 -36.0994 -156.7824 83.1756 148.3405 -34.8052 134.3819 -49.3315 -177.0569 -0.3118 88.9045 -151.1922 -32.5525 -87.2013 32.702 151.3417 0.7618 -179.8718 177.2733 -3.3603 -0.2316 -179.585 -0.8352 179.8314 0.6711 -179.9878 179.873 59.6354 -58.8391 67.5777 -52.6599 -171.1344 -59.762 -179.9996 61.5259 -153.0556 29.2199 -35.9827 146.2928 89.2356 -88.4888 19.003 135.9335 -99.3539 139.8232 -103.2463 21.4663 -94.1443 22.7862 147.4987 60.4564 -60.5378 -179.7478 -55.7059 -176.7001 64.0898 178.3188 57.3246 -61.8854 0.1074 -179.4448 177.8489 -1.7033 178.8126 -1.3326 0.8713 -179.2739 -178.3993 1.4746 1.1864 -178.9396 0.471 -179.8699 -179.3832 0.2759 177.1764 0.2416 -2.6991 -179.6339 -177.7716 -1.0432 2.5704 179.2988 176.4403 -3.5701 0.1465 -179.8639 -176.7034 3.4113 -0.5591 179.5556 0.3235 179.9342 -179.6659 -0.0553 0.4912 -179.9994 -179.6234 -0.114 179.6063 -0.3885 -0.0028 -179.9975 179.9832 -0.022 0.4758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2743.3337852111 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 -0.0542405517 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.542838 0.000000 4.593425 10.143493 0.000000 2.970992 11.128460 2.249300 0.000000 5.017403 5.913336 6.332976 6.481972 0.000000 3.364250 11.724318 3.685224 2.989558 6.472900 0.000000 3.495099 11.235980 4.526157 4.022534 5.811388 1.362491 0.000000 3.616694 13.109775 5.723411 4.395938 7.423309 2.192420 2.261956 0.000000 3.277465 10.291657 1.424779 1.412232 5.737797 2.509622 3.336435 4.421881 0.000000 4.890853 10.349929 1.459775 2.336130 6.867484 4.737025 5.670186 6.550385 2.337974 0.000000 3.886742 11.222703 2.357057 2.406174 6.473645 1.451561 2.466172 3.603016 1.536456 3.552158 0.000000 3.771816 10.731569 2.345220 1.436805 6.667886 4.376494 5.328452 5.802986 2.259529 1.536530 3.583651 0.000000 2.788753 8.989884 2.430828 2.467762 4.199320 3.062420 3.282679 4.733658 1.540863 3.192378 2.569796 2.999133 0.000000 5.651367 9.268681 2.455082 3.611983 6.583474 5.921519 6.656551 7.772897 3.417175 1.515440 4.739493 2.565799 3.709571 0.000000 1.765715 8.999290 3.729970 3.021010 3.641012 3.404853 3.335342 4.463452 2.621169 4.244051 3.472078 3.598750 1.400296 4.703042 0.000000 4.051130 7.883660 2.754099 3.667192 3.683433 4.040492 4.030056 5.848100 2.515357 3.613482 3.353598 3.907921 1.401505 3.670700 2.383382 0.000000 2.672560 7.977143 4.829491 4.380248 2.358097 4.549117 4.136765 5.404284 3.892390 5.317395 4.689555 4.771300 2.441249 5.463360 1.392921 2.763321 0.000000 4.543843 6.690616 4.116832 4.858166 2.440930 5.042531 4.713920 6.601410 3.823403 4.830615 4.597283 5.020125 2.449451 4.605732 2.782145 1.387478 2.414904 0.000000 3.982727 6.749849 4.975674 5.132311 1.385857 5.248617 4.755789 6.401457 4.353354 5.553456 5.143674 5.366608 2.815722 5.413568 2.402629 2.390678 1.388461 1.392287 0.000000 3.434135 12.821832 4.586257 3.304851 7.376892 1.343908 2.210450 1.325851 3.377119 5.387043 2.513014 4.736798 4.040062 6.694712 4.097550 5.198698 5.271432 6.171441 6.194028 0.000000 3.593052 12.137332 5.615688 4.675485 6.466459 2.093541 1.320807 1.362637 4.320250 6.622707 3.494469 6.041278 4.279477 7.681645 3.984547 5.176238 4.701645 5.750795 5.537448 2.098634 0.000000 6.234941 4.522287 6.915129 7.372151 1.393110 7.588422 6.991188 8.714682 6.571755 7.359498 7.398841 7.356521 5.075658 6.801728 4.756323 4.271955 3.577995 2.912832 2.397509 8.573992 7.751093 0.000000 7.383090 4.026120 8.009468 8.585763 2.377547 8.488530 7.742018 9.561260 7.684305 8.570713 8.353660 8.649508 6.203404 8.007979 5.916960 5.301522 4.714049 3.915070 3.523294 9.516296 8.479313 1.390206 0.000000 6.539829 4.025510 6.773176 7.328201 2.429441 8.062066 7.677242 9.337585 6.634719 6.971592 7.679490 7.041460 5.234767 6.172973 5.057191 4.403728 4.054150 3.213755 2.969298 9.037095 8.506301 1.393207 2.424741 0.000000 8.623190 2.731443 8.874316 9.630565 3.658060 9.709342 9.020389 10.888554 8.717493 9.349564 9.452161 9.552544 7.283256 8.601253 7.111722 6.263680 5.954179 4.908295 4.716904 10.778103 9.816169 2.405710 1.393519 2.799619 0.000000 7.909345 2.731020 7.767997 8.521579 3.689872 9.332932 8.959891 10.688467 7.800583 7.900712 8.854805 8.117774 6.471284 6.915768 6.409152 5.516540 5.442982 4.362031 4.314156 10.352155 9.835526 2.404809 2.796779 1.391815 2.429305 0.000000 8.834084 1.767650 8.748669 9.583490 4.145880 10.069756 9.547751 11.380886 8.750105 9.033040 9.658473 9.298935 7.379295 8.098514 7.301981 6.336372 6.237153 5.072786 5.013751 11.137049 10.409860 2.754644 2.399247 2.400769 1.390649 1.392090 0.000000 5.708897 11.276881 2.052544 2.881113 7.940815 5.189906 6.265335 6.976999 3.045800 1.092045 3.947056 2.176886 4.155624 2.159659 5.226675 4.581227 6.362955 5.843493 6.617392 5.725374 7.185481 8.420066 9.608507 8.013598 10.359308 8.890981 10.017795 0.000000 4.590296 12.122776 2.562454 2.573149 7.520537 2.069640 3.292690 3.937332 2.135834 3.568641 1.089127 3.678122 3.485017 4.923728 4.402681 4.265438 5.686307 5.575124 6.171941 2.685624 4.131933 8.412315 9.389985 8.611038 10.453779 9.752613 10.599804 3.655881 0.000000 4.613690 10.812745 2.572214 3.330280 6.325294 2.071612 2.601300 4.225992 2.149576 3.979654 1.088373 4.326811 2.810391 4.955616 3.856351 3.138402 4.872890 4.313505 5.054129 3.314904 3.821392 7.152135 7.981956 7.499010 9.032962 8.601696 9.294236 4.386311 1.777487 0.000000 4.341774 11.653110 3.216082 2.054143 7.648780 5.007260 6.072509 6.205550 3.178189 2.208961 4.303362 1.088189 4.039216 3.205791 4.505379 4.995494 5.685919 6.094462 6.375614 5.120502 6.648922 8.345576 9.662346 7.976867 10.553488 9.028593 10.252218 2.390128 4.177237 5.141783 0.000000 3.449328 9.975927 2.943907 2.085245 5.957345 4.816758 5.555973 6.121802 2.707488 2.189292 4.175985 1.095518 2.856037 2.626693 3.166478 3.699649 4.138700 4.576971 4.744689 5.218111 6.235850 6.609824 7.950330 6.224102 8.833202 7.311332 8.535526 3.039263 4.493530 4.846775 1.787394 0.000000 5.183687 8.323291 2.724697 3.711680 5.560825 5.831885 6.372744 7.624263 3.370935 2.158261 4.789075 2.797006 3.190298 1.092404 4.043609 2.997833 4.600867 3.719731 4.454036 6.674384 7.393821 5.743561 6.975932 5.098657 7.580841 5.889913 7.089341 3.067680 5.201231 4.952803 3.620741 2.469573 0.000000 6.515852 9.194747 2.725545 4.384928 7.000534 6.374316 7.077373 8.367284 3.949513 2.158414 5.069619 3.505765 4.278116 1.092332 5.421571 3.952511 6.120894 4.860976 5.872924 7.258323 8.199548 7.084145 8.182363 6.445435 8.670907 7.045053 8.142103 2.489741 5.203691 5.083033 4.124484 3.683694 1.779064 0.000000 6.156407 9.675703 3.394690 4.142166 7.266161 6.743454 7.540873 8.467971 4.256743 2.144721 5.618339 2.844122 4.573451 1.094242 5.397727 4.647683 6.130066 5.486331 6.161400 7.382278 8.485337 7.434443 8.684273 6.665462 9.212803 7.331669 8.590913 2.501541 5.711693 5.943076 3.161025 2.811652 1.776904 1.771466 0.000000 4.922168 8.101401 2.368216 3.924354 4.563990 4.338198 4.482818 6.354051 2.657342 3.359346 3.352522 4.065653 2.138389 3.351461 3.363873 1.081306 3.844614 2.130521 3.367521 5.562974 5.730009 4.949199 5.874510 4.965803 6.693169 5.902621 6.687233 4.189101 4.107158 2.932911 5.125287 4.064598 2.894382 3.352000 4.417642 0.000000 2.778271 8.260532 5.803435 5.064516 2.558541 5.160686 4.655140 5.612661 4.775686 6.198862 5.515113 5.468361 3.421176 6.358260 2.157786 3.845129 1.081834 3.391229 2.141138 5.686321 4.949842 3.842741 4.898952 4.401041 6.166790 5.777333 6.516482 7.233725 6.488626 5.778615 6.279629 4.760898 5.485751 7.083700 6.928308 4.926408 0.000000 5.625512 5.914386 4.716641 5.776662 2.711278 5.907359 5.534691 7.541273 4.664489 5.435672 5.362252 5.841896 3.424324 5.002840 3.864122 2.149616 3.398768 1.082043 2.157263 7.103285 6.622425 2.689494 3.452647 2.943174 4.249243 3.838325 4.391592 6.397209 6.300826 4.912717 6.917796 5.420952 4.128578 5.053624 5.887286 2.457725 4.288178 0.000000 3.863570 13.461519 4.613680 3.141762 8.140105 2.129398 3.236491 2.153188 3.558739 5.207339 2.830701 4.497167 4.512483 6.622483 4.669720 5.730920 5.947187 6.818112 6.900970 1.078172 3.156174 9.296585 10.314173 9.635914 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4.478266 3.989071 3.636886 3.032389 2.790630 8.511365 8.195875 2.153192 3.403655 1.082826 3.882407 2.151535 3.386712 7.195707 8.045855 7.113748 7.025251 5.266198 4.249112 5.726432 5.747382 4.591570 4.034715 3.038960 9.020314 8.477174 4.289066 0.000000 9.530534 2.872429 9.782502 10.587236 4.527964 10.481522 9.711618 11.618196 9.622976 10.326767 10.263709 10.563701 8.197603 9.594710 8.030483 7.150946 6.859019 5.799981 5.628051 11.566675 10.484543 3.389684 2.152947 3.881989 1.082381 3.409128 2.154389 11.322550 11.274975 9.780394 11.578707 9.871162 8.593243 9.612108 10.232921 7.537381 7.034882 5.089993 12.372736 10.344831 2.492712 4.964783 0.000000 8.364567 2.869961 7.948846 8.747272 4.574310 9.861642 9.615683 11.287462 8.115381 7.903707 9.277441 8.170991 6.890719 6.769137 6.906939 5.967467 6.062270 4.971565 5.025828 10.859576 10.519689 3.389229 3.879164 2.150624 3.408467 1.082404 2.155013 8.845665 10.106516 9.071220 9.014415 7.347337 5.793973 6.872633 7.047885 6.265337 6.423336 4.479898 11.357407 10.766178 4.961948 2.482432 4.300958 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3269931 0.0770549 0.0683641 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= 1.50D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.75D-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= 719 719 719 719 719 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96494542272 -2044.96494542 1 2.038176343430e+03 -1.029516264016e+04 3.468732864660e+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. 13659 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= 740000000 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= 3.45D+02 8.26D+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= 5.58D+01 1.21D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.95D-01 4.75D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.50D-03 2.70D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.64D-06 2.55D-04. 126 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.71D-08 1.06D-05. 61 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.68D-11 3.04D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.27D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 850 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 389.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 471.277 -5.076 383.259 48.474 -12.587 314.781 482.621 -4.767 409.330 59.475 -18.210 344.348 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT87174S Tue Jul 6 14:19:53 2021 -5.13904908e-01 2.80828082e+00 -2.45813674e-01 4.71276684e+02 -5.07584219e+00 3.83258592e+02 4.84740058e+01 -1.25865827e+01 3.14781175e+02 -5.0957 -0.0012 0.0008 0.0012 2.0769 5.4369 9.9905 23.1219 31.1186 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/CONF4 #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 CONF44 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 2743.3337852111 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 -0.0542405517 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.542838 0.000000 4.593425 10.143493 0.000000 2.970992 11.128460 2.249300 0.000000 5.017403 5.913336 6.332976 6.481972 0.000000 3.364250 11.724318 3.685224 2.989558 6.472900 0.000000 3.495099 11.235980 4.526157 4.022534 5.811388 1.362491 0.000000 3.616694 13.109775 5.723411 4.395938 7.423309 2.192420 2.261956 0.000000 3.277465 10.291657 1.424779 1.412232 5.737797 2.509622 3.336435 4.421881 0.000000 4.890853 10.349929 1.459775 2.336130 6.867484 4.737025 5.670186 6.550385 2.337974 0.000000 3.886742 11.222703 2.357057 2.406174 6.473645 1.451561 2.466172 3.603016 1.536456 3.552158 0.000000 3.771816 10.731569 2.345220 1.436805 6.667886 4.376494 5.328452 5.802986 2.259529 1.536530 3.583651 0.000000 2.788753 8.989884 2.430828 2.467762 4.199320 3.062420 3.282679 4.733658 1.540863 3.192378 2.569796 2.999133 0.000000 5.651367 9.268681 2.455082 3.611983 6.583474 5.921519 6.656551 7.772897 3.417175 1.515440 4.739493 2.565799 3.709571 0.000000 1.765715 8.999290 3.729970 3.021010 3.641012 3.404853 3.335342 4.463452 2.621169 4.244051 3.472078 3.598750 1.400296 4.703042 0.000000 4.051130 7.883660 2.754099 3.667192 3.683433 4.040492 4.030056 5.848100 2.515357 3.613482 3.353598 3.907921 1.401505 3.670700 2.383382 0.000000 2.672560 7.977143 4.829491 4.380248 2.358097 4.549117 4.136765 5.404284 3.892390 5.317395 4.689555 4.771300 2.441249 5.463360 1.392921 2.763321 0.000000 4.543843 6.690616 4.116832 4.858166 2.440930 5.042531 4.713920 6.601410 3.823403 4.830615 4.597283 5.020125 2.449451 4.605732 2.782145 1.387478 2.414904 0.000000 3.982727 6.749849 4.975674 5.132311 1.385857 5.248617 4.755789 6.401457 4.353354 5.553456 5.143674 5.366608 2.815722 5.413568 2.402629 2.390678 1.388461 1.392287 0.000000 3.434135 12.821832 4.586257 3.304851 7.376892 1.343908 2.210450 1.325851 3.377119 5.387043 2.513014 4.736798 4.040062 6.694712 4.097550 5.198698 5.271432 6.171441 6.194028 0.000000 3.593052 12.137332 5.615688 4.675485 6.466459 2.093541 1.320807 1.362637 4.320250 6.622707 3.494469 6.041278 4.279477 7.681645 3.984547 5.176238 4.701645 5.750795 5.537448 2.098634 0.000000 6.234941 4.522287 6.915129 7.372151 1.393110 7.588422 6.991188 8.714682 6.571755 7.359498 7.398841 7.356521 5.075658 6.801728 4.756323 4.271955 3.577995 2.912832 2.397509 8.573992 7.751093 0.000000 7.383090 4.026120 8.009468 8.585763 2.377547 8.488530 7.742018 9.561260 7.684305 8.570713 8.353660 8.649508 6.203404 8.007979 5.916960 5.301522 4.714049 3.915070 3.523294 9.516296 8.479313 1.390206 0.000000 6.539829 4.025510 6.773176 7.328201 2.429441 8.062066 7.677242 9.337585 6.634719 6.971592 7.679490 7.041460 5.234767 6.172973 5.057191 4.403728 4.054150 3.213755 2.969298 9.037095 8.506301 1.393207 2.424741 0.000000 8.623190 2.731443 8.874316 9.630565 3.658060 9.709342 9.020389 10.888554 8.717493 9.349564 9.452161 9.552544 7.283256 8.601253 7.111722 6.263680 5.954179 4.908295 4.716904 10.778103 9.816169 2.405710 1.393519 2.799619 0.000000 7.909345 2.731020 7.767997 8.521579 3.689872 9.332932 8.959891 10.688467 7.800583 7.900712 8.854805 8.117774 6.471284 6.915768 6.409152 5.516540 5.442982 4.362031 4.314156 10.352155 9.835526 2.404809 2.796779 1.391815 2.429305 0.000000 8.834084 1.767650 8.748669 9.583490 4.145880 10.069756 9.547751 11.380886 8.750105 9.033040 9.658473 9.298935 7.379295 8.098514 7.301981 6.336372 6.237153 5.072786 5.013751 11.137049 10.409860 2.754644 2.399247 2.400769 1.390649 1.392090 0.000000 5.708897 11.276881 2.052544 2.881113 7.940815 5.189906 6.265335 6.976999 3.045800 1.092045 3.947056 2.176886 4.155624 2.159659 5.226675 4.581227 6.362955 5.843493 6.617392 5.725374 7.185481 8.420066 9.608507 8.013598 10.359308 8.890981 10.017795 0.000000 4.590296 12.122776 2.562454 2.573149 7.520537 2.069640 3.292690 3.937332 2.135834 3.568641 1.089127 3.678122 3.485017 4.923728 4.402681 4.265438 5.686307 5.575124 6.171941 2.685624 4.131933 8.412315 9.389985 8.611038 10.453779 9.752613 10.599804 3.655881 0.000000 4.613690 10.812745 2.572214 3.330280 6.325294 2.071612 2.601300 4.225992 2.149576 3.979654 1.088373 4.326811 2.810391 4.955616 3.856351 3.138402 4.872890 4.313505 5.054129 3.314904 3.821392 7.152135 7.981956 7.499010 9.032962 8.601696 9.294236 4.386311 1.777487 0.000000 4.341774 11.653110 3.216082 2.054143 7.648780 5.007260 6.072509 6.205550 3.178189 2.208961 4.303362 1.088189 4.039216 3.205791 4.505379 4.995494 5.685919 6.094462 6.375614 5.120502 6.648922 8.345576 9.662346 7.976867 10.553488 9.028593 10.252218 2.390128 4.177237 5.141783 0.000000 3.449328 9.975927 2.943907 2.085245 5.957345 4.816758 5.555973 6.121802 2.707488 2.189292 4.175985 1.095518 2.856037 2.626693 3.166478 3.699649 4.138700 4.576971 4.744689 5.218111 6.235850 6.609824 7.950330 6.224102 8.833202 7.311332 8.535526 3.039263 4.493530 4.846775 1.787394 0.000000 5.183687 8.323291 2.724697 3.711680 5.560825 5.831885 6.372744 7.624263 3.370935 2.158261 4.789075 2.797006 3.190298 1.092404 4.043609 2.997833 4.600867 3.719731 4.454036 6.674384 7.393821 5.743561 6.975932 5.098657 7.580841 5.889913 7.089341 3.067680 5.201231 4.952803 3.620741 2.469573 0.000000 6.515852 9.194747 2.725545 4.384928 7.000534 6.374316 7.077373 8.367284 3.949513 2.158414 5.069619 3.505765 4.278116 1.092332 5.421571 3.952511 6.120894 4.860976 5.872924 7.258323 8.199548 7.084145 8.182363 6.445435 8.670907 7.045053 8.142103 2.489741 5.203691 5.083033 4.124484 3.683694 1.779064 0.000000 6.156407 9.675703 3.394690 4.142166 7.266161 6.743454 7.540873 8.467971 4.256743 2.144721 5.618339 2.844122 4.573451 1.094242 5.397727 4.647683 6.130066 5.486331 6.161400 7.382278 8.485337 7.434443 8.684273 6.665462 9.212803 7.331669 8.590913 2.501541 5.711693 5.943076 3.161025 2.811652 1.776904 1.771466 0.000000 4.922168 8.101401 2.368216 3.924354 4.563990 4.338198 4.482818 6.354051 2.657342 3.359346 3.352522 4.065653 2.138389 3.351461 3.363873 1.081306 3.844614 2.130521 3.367521 5.562974 5.730009 4.949199 5.874510 4.965803 6.693169 5.902621 6.687233 4.189101 4.107158 2.932911 5.125287 4.064598 2.894382 3.352000 4.417642 0.000000 2.778271 8.260532 5.803435 5.064516 2.558541 5.160686 4.655140 5.612661 4.775686 6.198862 5.515113 5.468361 3.421176 6.358260 2.157786 3.845129 1.081834 3.391229 2.141138 5.686321 4.949842 3.842741 4.898952 4.401041 6.166790 5.777333 6.516482 7.233725 6.488626 5.778615 6.279629 4.760898 5.485751 7.083700 6.928308 4.926408 0.000000 5.625512 5.914386 4.716641 5.776662 2.711278 5.907359 5.534691 7.541273 4.664489 5.435672 5.362252 5.841896 3.424324 5.002840 3.864122 2.149616 3.398768 1.082043 2.157263 7.103285 6.622425 2.689494 3.452647 2.943174 4.249243 3.838325 4.391592 6.397209 6.300826 4.912717 6.917796 5.420952 4.128578 5.053624 5.887286 2.457725 4.288178 0.000000 3.863570 13.461519 4.613680 3.141762 8.140105 2.129398 3.236491 2.153188 3.558739 5.207339 2.830701 4.497167 4.512483 6.622483 4.669720 5.730920 5.947187 6.818112 6.900970 1.078172 3.156174 9.296585 10.314173 9.635914 11.541332 10.933753 11.803695 5.375222 2.615115 3.772412 4.666876 5.125084 6.753028 7.212472 7.202467 6.006850 6.373221 7.756771 0.000000 4.150546 12.203099 6.543388 5.648818 6.475967 3.133842 2.099006 2.153792 5.248943 7.567800 4.483453 6.971486 4.984201 8.539905 4.512529 5.755512 4.951675 6.110726 5.743108 3.140193 1.078752 7.789477 8.387380 8.683368 9.752051 10.004712 10.467419 8.186468 5.173666 4.681872 7.607419 7.063608 8.160683 9.053457 9.355964 6.379320 5.037502 6.931539 4.169329 0.000000 7.437085 4.889066 8.340291 8.833005 2.584586 8.373792 7.482692 9.296766 7.891427 9.035908 8.387456 9.064136 6.414018 8.625651 6.052626 5.587993 4.834740 4.238182 3.752273 9.379552 8.135233 2.144045 1.082894 3.399999 2.157847 3.879549 3.388405 10.067347 9.452754 7.979194 10.089772 8.420383 7.620110 8.811178 9.367710 6.196973 4.938398 3.864606 10.251688 7.921396 0.000000 5.888359 4.882473 6.113083 6.539968 2.677652 7.603420 7.375025 8.896573 5.986016 6.149118 7.169173 6.136573 4.653880 5.335803 4.478266 3.989071 3.636886 3.032389 2.790630 8.511365 8.195875 2.153192 3.403655 1.082826 3.882407 2.151535 3.386712 7.195707 8.045855 7.113748 7.025251 5.266198 4.249112 5.726432 5.747382 4.591570 4.034715 3.038960 9.020314 8.477174 4.289066 0.000000 9.530534 2.872429 9.782502 10.587236 4.527964 10.481522 9.711618 11.618196 9.622976 10.326767 10.263709 10.563701 8.197603 9.594710 8.030483 7.150946 6.859019 5.799981 5.628051 11.566675 10.484543 3.389684 2.152947 3.881989 1.082381 3.409128 2.154389 11.322550 11.274975 9.780394 11.578707 9.871162 8.593243 9.612108 10.232921 7.537381 7.034882 5.089993 12.372736 10.344831 2.492712 4.964783 0.000000 8.364567 2.869961 7.948846 8.747272 4.574310 9.861642 9.615683 11.287462 8.115381 7.903707 9.277441 8.170991 6.890719 6.769137 6.906939 5.967467 6.062270 4.971565 5.025828 10.859576 10.519689 3.389229 3.879164 2.150624 3.408467 1.082404 2.155013 8.845665 10.106516 9.071220 9.014415 7.347337 5.793973 6.872633 7.047885 6.265337 6.423336 4.479898 11.357407 10.766178 4.961948 2.482432 4.300958 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3269931 0.0770549 0.0683641 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= 1.50D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.75D-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= 719 719 719 719 719 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96494542277 -2044.96494542280 -0.000000000030 -2044.96494542 2 2.038176343396e+03 -1.029516263762e+04 3.468732862148e+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. PT1124.100S Tue Jul 6 14:21:08 2021 GINC-CIBELES2-178 PAULAPLA 06-Jul-2021 0 Wavefunction difenoconazole_RR CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9649454 RMSD=4.892e-09 Dipole=0.4063855,-2.5774391,1.1843246 Quadrupole=0.7578519,-1.455465,0.6976132,-24.9500649,8.386517,5.6605143 PG=C01 [X(C19H17Cl2N3O3)] 0 2.282292752 1.1442550831 -2.2388970716 0 -6.9525062449 -2.9981248481 0.7124767654 0 2.9245479589 -0.9577007512 1.7945683283 0 3.8180741914 -0.3433894741 -0.1761121596 0 -2.5471618504 0.5475248034 -1.0163515314 0 3.3994324721 2.5054925479 0.6276710175 0 2.3268263698 3.3335088719 0.4852365981 0 4.025092944 3.994955909 -0.854474332 0 2.8748588007 0.057065055 0.7956800116 0 3.3568219259 -2.2009513225 1.1633699859 0 3.3703144066 1.336361518 1.4875044044 0 3.6621277955 -1.7680004157 -0.2789423479 0 1.4430040207 0.1815568677 0.2402053568 0 2.2944132983 -3.2748972291 1.2837298075 0 1.0927408889 0.6348669777 -1.0375482325 0 0.3862662954 -0.1444535342 1.10115803 0 -0.2355168898 0.7235988432 -1.4475306228 0 -0.946423368 -0.0500557256 0.7268274561 0 -1.2485312559 0.3779595368 -0.5631328391 0 4.3909303206 2.911425204 -0.1836492463 0 2.7527698919 4.202935878 -0.4132070177 0 -3.5437682378 -0.3148140727 -0.5647956298 0 -4.746851412 0.2542834649 -0.1630606552 0 -3.3721538927 -1.6972020018 -0.5888320088 0 -5.8014335434 -0.5692725538 0.2261779186 0 -4.4199830754 -2.5231716128 -0.1926274812 0 -5.6221996727 -1.9482267027 0.2098982553 0 4.2720087728 -2.5016062805 1.6777639658 0 4.3826938384 1.148876504 1.8426604056 0 2.7224951278 1.5487763076 2.3358947125 0 4.5895526212 -2.1821009694 -0.6695315356 0 2.8334176445 -2.0089189476 -0.9537441873 0 1.3702961386 -2.9594713603 0.7939733455 0 2.0846943732 -3.4940828066 2.3330941391 0 2.6485942494 -4.1936462807 0.8064243013 0 0.6238015514 -0.4862665912 2.0991372909 0 -0.4870789356 1.0599762102 -2.4444923163 0 -1.7326137102 -0.3097768832 1.423438251 0 5.3404824825 2.4040818343 -0.2420278856 0 2.1318948993 5.0169079072 -0.7533097407 0 -4.8546052416 1.3317783482 -0.1556904996 0 -2.4313161805 -2.1255491579 -0.9110989652 0 -6.7427872837 -0.1384352662 0.5420586449 0 -4.3007607415 -3.5989041942 -0.2062091651 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/CONF4 #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 CONF44 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 2743.3337852111 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 -0.0542405517 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.542838 0.000000 4.593425 10.143493 0.000000 2.970992 11.128460 2.249300 0.000000 5.017403 5.913336 6.332976 6.481972 0.000000 3.364250 11.724318 3.685224 2.989558 6.472900 0.000000 3.495099 11.235980 4.526157 4.022534 5.811388 1.362491 0.000000 3.616694 13.109775 5.723411 4.395938 7.423309 2.192420 2.261956 0.000000 3.277465 10.291657 1.424779 1.412232 5.737797 2.509622 3.336435 4.421881 0.000000 4.890853 10.349929 1.459775 2.336130 6.867484 4.737025 5.670186 6.550385 2.337974 0.000000 3.886742 11.222703 2.357057 2.406174 6.473645 1.451561 2.466172 3.603016 1.536456 3.552158 0.000000 3.771816 10.731569 2.345220 1.436805 6.667886 4.376494 5.328452 5.802986 2.259529 1.536530 3.583651 0.000000 2.788753 8.989884 2.430828 2.467762 4.199320 3.062420 3.282679 4.733658 1.540863 3.192378 2.569796 2.999133 0.000000 5.651367 9.268681 2.455082 3.611983 6.583474 5.921519 6.656551 7.772897 3.417175 1.515440 4.739493 2.565799 3.709571 0.000000 1.765715 8.999290 3.729970 3.021010 3.641012 3.404853 3.335342 4.463452 2.621169 4.244051 3.472078 3.598750 1.400296 4.703042 0.000000 4.051130 7.883660 2.754099 3.667192 3.683433 4.040492 4.030056 5.848100 2.515357 3.613482 3.353598 3.907921 1.401505 3.670700 2.383382 0.000000 2.672560 7.977143 4.829491 4.380248 2.358097 4.549117 4.136765 5.404284 3.892390 5.317395 4.689555 4.771300 2.441249 5.463360 1.392921 2.763321 0.000000 4.543843 6.690616 4.116832 4.858166 2.440930 5.042531 4.713920 6.601410 3.823403 4.830615 4.597283 5.020125 2.449451 4.605732 2.782145 1.387478 2.414904 0.000000 3.982727 6.749849 4.975674 5.132311 1.385857 5.248617 4.755789 6.401457 4.353354 5.553456 5.143674 5.366608 2.815722 5.413568 2.402629 2.390678 1.388461 1.392287 0.000000 3.434135 12.821832 4.586257 3.304851 7.376892 1.343908 2.210450 1.325851 3.377119 5.387043 2.513014 4.736798 4.040062 6.694712 4.097550 5.198698 5.271432 6.171441 6.194028 0.000000 3.593052 12.137332 5.615688 4.675485 6.466459 2.093541 1.320807 1.362637 4.320250 6.622707 3.494469 6.041278 4.279477 7.681645 3.984547 5.176238 4.701645 5.750795 5.537448 2.098634 0.000000 6.234941 4.522287 6.915129 7.372151 1.393110 7.588422 6.991188 8.714682 6.571755 7.359498 7.398841 7.356521 5.075658 6.801728 4.756323 4.271955 3.577995 2.912832 2.397509 8.573992 7.751093 0.000000 7.383090 4.026120 8.009468 8.585763 2.377547 8.488530 7.742018 9.561260 7.684305 8.570713 8.353660 8.649508 6.203404 8.007979 5.916960 5.301522 4.714049 3.915070 3.523294 9.516296 8.479313 1.390206 0.000000 6.539829 4.025510 6.773176 7.328201 2.429441 8.062066 7.677242 9.337585 6.634719 6.971592 7.679490 7.041460 5.234767 6.172973 5.057191 4.403728 4.054150 3.213755 2.969298 9.037095 8.506301 1.393207 2.424741 0.000000 8.623190 2.731443 8.874316 9.630565 3.658060 9.709342 9.020389 10.888554 8.717493 9.349564 9.452161 9.552544 7.283256 8.601253 7.111722 6.263680 5.954179 4.908295 4.716904 10.778103 9.816169 2.405710 1.393519 2.799619 0.000000 7.909345 2.731020 7.767997 8.521579 3.689872 9.332932 8.959891 10.688467 7.800583 7.900712 8.854805 8.117774 6.471284 6.915768 6.409152 5.516540 5.442982 4.362031 4.314156 10.352155 9.835526 2.404809 2.796779 1.391815 2.429305 0.000000 8.834084 1.767650 8.748669 9.583490 4.145880 10.069756 9.547751 11.380886 8.750105 9.033040 9.658473 9.298935 7.379295 8.098514 7.301981 6.336372 6.237153 5.072786 5.013751 11.137049 10.409860 2.754644 2.399247 2.400769 1.390649 1.392090 0.000000 5.708897 11.276881 2.052544 2.881113 7.940815 5.189906 6.265335 6.976999 3.045800 1.092045 3.947056 2.176886 4.155624 2.159659 5.226675 4.581227 6.362955 5.843493 6.617392 5.725374 7.185481 8.420066 9.608507 8.013598 10.359308 8.890981 10.017795 0.000000 4.590296 12.122776 2.562454 2.573149 7.520537 2.069640 3.292690 3.937332 2.135834 3.568641 1.089127 3.678122 3.485017 4.923728 4.402681 4.265438 5.686307 5.575124 6.171941 2.685624 4.131933 8.412315 9.389985 8.611038 10.453779 9.752613 10.599804 3.655881 0.000000 4.613690 10.812745 2.572214 3.330280 6.325294 2.071612 2.601300 4.225992 2.149576 3.979654 1.088373 4.326811 2.810391 4.955616 3.856351 3.138402 4.872890 4.313505 5.054129 3.314904 3.821392 7.152135 7.981956 7.499010 9.032962 8.601696 9.294236 4.386311 1.777487 0.000000 4.341774 11.653110 3.216082 2.054143 7.648780 5.007260 6.072509 6.205550 3.178189 2.208961 4.303362 1.088189 4.039216 3.205791 4.505379 4.995494 5.685919 6.094462 6.375614 5.120502 6.648922 8.345576 9.662346 7.976867 10.553488 9.028593 10.252218 2.390128 4.177237 5.141783 0.000000 3.449328 9.975927 2.943907 2.085245 5.957345 4.816758 5.555973 6.121802 2.707488 2.189292 4.175985 1.095518 2.856037 2.626693 3.166478 3.699649 4.138700 4.576971 4.744689 5.218111 6.235850 6.609824 7.950330 6.224102 8.833202 7.311332 8.535526 3.039263 4.493530 4.846775 1.787394 0.000000 5.183687 8.323291 2.724697 3.711680 5.560825 5.831885 6.372744 7.624263 3.370935 2.158261 4.789075 2.797006 3.190298 1.092404 4.043609 2.997833 4.600867 3.719731 4.454036 6.674384 7.393821 5.743561 6.975932 5.098657 7.580841 5.889913 7.089341 3.067680 5.201231 4.952803 3.620741 2.469573 0.000000 6.515852 9.194747 2.725545 4.384928 7.000534 6.374316 7.077373 8.367284 3.949513 2.158414 5.069619 3.505765 4.278116 1.092332 5.421571 3.952511 6.120894 4.860976 5.872924 7.258323 8.199548 7.084145 8.182363 6.445435 8.670907 7.045053 8.142103 2.489741 5.203691 5.083033 4.124484 3.683694 1.779064 0.000000 6.156407 9.675703 3.394690 4.142166 7.266161 6.743454 7.540873 8.467971 4.256743 2.144721 5.618339 2.844122 4.573451 1.094242 5.397727 4.647683 6.130066 5.486331 6.161400 7.382278 8.485337 7.434443 8.684273 6.665462 9.212803 7.331669 8.590913 2.501541 5.711693 5.943076 3.161025 2.811652 1.776904 1.771466 0.000000 4.922168 8.101401 2.368216 3.924354 4.563990 4.338198 4.482818 6.354051 2.657342 3.359346 3.352522 4.065653 2.138389 3.351461 3.363873 1.081306 3.844614 2.130521 3.367521 5.562974 5.730009 4.949199 5.874510 4.965803 6.693169 5.902621 6.687233 4.189101 4.107158 2.932911 5.125287 4.064598 2.894382 3.352000 4.417642 0.000000 2.778271 8.260532 5.803435 5.064516 2.558541 5.160686 4.655140 5.612661 4.775686 6.198862 5.515113 5.468361 3.421176 6.358260 2.157786 3.845129 1.081834 3.391229 2.141138 5.686321 4.949842 3.842741 4.898952 4.401041 6.166790 5.777333 6.516482 7.233725 6.488626 5.778615 6.279629 4.760898 5.485751 7.083700 6.928308 4.926408 0.000000 5.625512 5.914386 4.716641 5.776662 2.711278 5.907359 5.534691 7.541273 4.664489 5.435672 5.362252 5.841896 3.424324 5.002840 3.864122 2.149616 3.398768 1.082043 2.157263 7.103285 6.622425 2.689494 3.452647 2.943174 4.249243 3.838325 4.391592 6.397209 6.300826 4.912717 6.917796 5.420952 4.128578 5.053624 5.887286 2.457725 4.288178 0.000000 3.863570 13.461519 4.613680 3.141762 8.140105 2.129398 3.236491 2.153188 3.558739 5.207339 2.830701 4.497167 4.512483 6.622483 4.669720 5.730920 5.947187 6.818112 6.900970 1.078172 3.156174 9.296585 10.314173 9.635914 11.541332 10.933753 11.803695 5.375222 2.615115 3.772412 4.666876 5.125084 6.753028 7.212472 7.202467 6.006850 6.373221 7.756771 0.000000 4.150546 12.203099 6.543388 5.648818 6.475967 3.133842 2.099006 2.153792 5.248943 7.567800 4.483453 6.971486 4.984201 8.539905 4.512529 5.755512 4.951675 6.110726 5.743108 3.140193 1.078752 7.789477 8.387380 8.683368 9.752051 10.004712 10.467419 8.186468 5.173666 4.681872 7.607419 7.063608 8.160683 9.053457 9.355964 6.379320 5.037502 6.931539 4.169329 0.000000 7.437085 4.889066 8.340291 8.833005 2.584586 8.373792 7.482692 9.296766 7.891427 9.035908 8.387456 9.064136 6.414018 8.625651 6.052626 5.587993 4.834740 4.238182 3.752273 9.379552 8.135233 2.144045 1.082894 3.399999 2.157847 3.879549 3.388405 10.067347 9.452754 7.979194 10.089772 8.420383 7.620110 8.811178 9.367710 6.196973 4.938398 3.864606 10.251688 7.921396 0.000000 5.888359 4.882473 6.113083 6.539968 2.677652 7.603420 7.375025 8.896573 5.986016 6.149118 7.169173 6.136573 4.653880 5.335803 4.478266 3.989071 3.636886 3.032389 2.790630 8.511365 8.195875 2.153192 3.403655 1.082826 3.882407 2.151535 3.386712 7.195707 8.045855 7.113748 7.025251 5.266198 4.249112 5.726432 5.747382 4.591570 4.034715 3.038960 9.020314 8.477174 4.289066 0.000000 9.530534 2.872429 9.782502 10.587236 4.527964 10.481522 9.711618 11.618196 9.622976 10.326767 10.263709 10.563701 8.197603 9.594710 8.030483 7.150946 6.859019 5.799981 5.628051 11.566675 10.484543 3.389684 2.152947 3.881989 1.082381 3.409128 2.154389 11.322550 11.274975 9.780394 11.578707 9.871162 8.593243 9.612108 10.232921 7.537381 7.034882 5.089993 12.372736 10.344831 2.492712 4.964783 0.000000 8.364567 2.869961 7.948846 8.747272 4.574310 9.861642 9.615683 11.287462 8.115381 7.903707 9.277441 8.170991 6.890719 6.769137 6.906939 5.967467 6.062270 4.971565 5.025828 10.859576 10.519689 3.389229 3.879164 2.150624 3.408467 1.082404 2.155013 8.845665 10.106516 9.071220 9.014415 7.347337 5.793973 6.872633 7.047885 6.265337 6.423336 4.479898 11.357407 10.766178 4.961948 2.482432 4.300958 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3269931 0.0770549 0.0683641 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= 1.50D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.75D-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= 719 719 719 719 719 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96494542277 -2044.96494542251 0.000000000259 -2044.96494542 2 2.038176343396e+03 -1.029516263762e+04 3.468732862149e+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 4.6370 267.38 0.0404 0.000 103 107 -0.11477 104 107 -0.12464 105 106 0.66486 -2044.79453801 2 Singlet-A 4.8856 253.77 0.3711 0.000 105 107 0.69065 3 Singlet-A 4.9783 249.05 0.0185 0.000 101 107 -0.16593 103 106 -0.12674 103 107 0.18302 104 106 0.19044 104 107 0.13557 104 109 0.11433 105 108 0.55550 4 Singlet-A 5.3205 233.03 0.0054 0.000 103 106 0.27995 103 107 -0.15441 104 106 -0.35622 105 108 0.31007 105 109 0.38674 5 Singlet-A 5.3567 231.46 0.0074 0.000 103 106 -0.11370 104 106 0.35350 104 107 0.27321 105 108 -0.17338 105 109 0.47384 6 Singlet-A 5.5021 225.34 0.2536 0.000 101 107 0.12192 103 106 -0.17144 103 107 0.16687 103 108 0.19431 104 106 -0.29325 104 107 0.39082 104 108 -0.25686 105 106 0.16617 105 109 -0.12061 7 Singlet-A 5.5633 222.86 0.0221 0.000 101 107 0.11647 103 106 0.43854 103 107 0.21052 103 108 0.18767 104 106 0.21735 104 108 -0.20826 105 110 0.28470 8 Singlet-A 5.5686 222.65 0.0026 0.000 103 106 -0.19917 103 107 -0.17347 104 107 0.11514 104 110 -0.13199 105 110 0.59437 9 Singlet-A 5.6919 217.82 0.0028 0.000 103 107 -0.11210 104 107 0.10308 104 111 0.11406 105 111 0.59546 105 113 0.21860 10 Singlet-A 5.7320 216.30 0.0405 0.000 101 106 0.17022 102 107 0.11246 103 106 0.22944 103 107 -0.28681 103 108 0.17869 104 106 0.11893 104 107 0.32626 104 108 0.28087 105 109 -0.17505 105 110 -0.10296 105 111 -0.13253 PT42331.900S Tue Jul 6 15:05:22 2021 GINC-CIBELES2-178 PAULAPLA 06-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9649454 RMSD=4.890e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 2.282292752 1.1442550831 -2.2388970716 0 -6.9525062449 -2.9981248481 0.7124767654 0 2.9245479589 -0.9577007512 1.7945683283 0 3.8180741914 -0.3433894741 -0.1761121596 0 -2.5471618504 0.5475248034 -1.0163515314 0 3.3994324721 2.5054925479 0.6276710175 0 2.3268263698 3.3335088719 0.4852365981 0 4.025092944 3.994955909 -0.854474332 0 2.8748588007 0.057065055 0.7956800116 0 3.3568219259 -2.2009513225 1.1633699859 0 3.3703144066 1.336361518 1.4875044044 0 3.6621277955 -1.7680004157 -0.2789423479 0 1.4430040207 0.1815568677 0.2402053568 0 2.2944132983 -3.2748972291 1.2837298075 0 1.0927408889 0.6348669777 -1.0375482325 0 0.3862662954 -0.1444535342 1.10115803 0 -0.2355168898 0.7235988432 -1.4475306228 0 -0.946423368 -0.0500557256 0.7268274561 0 -1.2485312559 0.3779595368 -0.5631328391 0 4.3909303206 2.911425204 -0.1836492463 0 2.7527698919 4.202935878 -0.4132070177 0 -3.5437682378 -0.3148140727 -0.5647956298 0 -4.746851412 0.2542834649 -0.1630606552 0 -3.3721538927 -1.6972020018 -0.5888320088 0 -5.8014335434 -0.5692725538 0.2261779186 0 -4.4199830754 -2.5231716128 -0.1926274812 0 -5.6221996727 -1.9482267027 0.2098982553 0 4.2720087728 -2.5016062805 1.6777639658 0 4.3826938384 1.148876504 1.8426604056 0 2.7224951278 1.5487763076 2.3358947125 0 4.5895526212 -2.1821009694 -0.6695315356 0 2.8334176445 -2.0089189476 -0.9537441873 0 1.3702961386 -2.9594713603 0.7939733455 0 2.0846943732 -3.4940828066 2.3330941391 0 2.6485942494 -4.1936462807 0.8064243013 0 0.6238015514 -0.4862665912 2.0991372909 0 -0.4870789356 1.0599762102 -2.4444923163 0 -1.7326137102 -0.3097768832 1.423438251 0 5.3404824825 2.4040818343 -0.2420278856 0 2.1318948993 5.0169079072 -0.7533097407 0 -4.8546052416 1.3317783482 -0.1556904996 0 -2.4313161805 -2.1255491579 -0.9110989652 0 -6.7427872837 -0.1384352662 0.5420586449 0 -4.3007607415 -3.5989041942 -0.2062091651 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/CONF4 #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 CONF44 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 2743.3337852111 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 -0.0542405517 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.542838 0.000000 4.593425 10.143493 0.000000 2.970992 11.128460 2.249300 0.000000 5.017403 5.913336 6.332976 6.481972 0.000000 3.364250 11.724318 3.685224 2.989558 6.472900 0.000000 3.495099 11.235980 4.526157 4.022534 5.811388 1.362491 0.000000 3.616694 13.109775 5.723411 4.395938 7.423309 2.192420 2.261956 0.000000 3.277465 10.291657 1.424779 1.412232 5.737797 2.509622 3.336435 4.421881 0.000000 4.890853 10.349929 1.459775 2.336130 6.867484 4.737025 5.670186 6.550385 2.337974 0.000000 3.886742 11.222703 2.357057 2.406174 6.473645 1.451561 2.466172 3.603016 1.536456 3.552158 0.000000 3.771816 10.731569 2.345220 1.436805 6.667886 4.376494 5.328452 5.802986 2.259529 1.536530 3.583651 0.000000 2.788753 8.989884 2.430828 2.467762 4.199320 3.062420 3.282679 4.733658 1.540863 3.192378 2.569796 2.999133 0.000000 5.651367 9.268681 2.455082 3.611983 6.583474 5.921519 6.656551 7.772897 3.417175 1.515440 4.739493 2.565799 3.709571 0.000000 1.765715 8.999290 3.729970 3.021010 3.641012 3.404853 3.335342 4.463452 2.621169 4.244051 3.472078 3.598750 1.400296 4.703042 0.000000 4.051130 7.883660 2.754099 3.667192 3.683433 4.040492 4.030056 5.848100 2.515357 3.613482 3.353598 3.907921 1.401505 3.670700 2.383382 0.000000 2.672560 7.977143 4.829491 4.380248 2.358097 4.549117 4.136765 5.404284 3.892390 5.317395 4.689555 4.771300 2.441249 5.463360 1.392921 2.763321 0.000000 4.543843 6.690616 4.116832 4.858166 2.440930 5.042531 4.713920 6.601410 3.823403 4.830615 4.597283 5.020125 2.449451 4.605732 2.782145 1.387478 2.414904 0.000000 3.982727 6.749849 4.975674 5.132311 1.385857 5.248617 4.755789 6.401457 4.353354 5.553456 5.143674 5.366608 2.815722 5.413568 2.402629 2.390678 1.388461 1.392287 0.000000 3.434135 12.821832 4.586257 3.304851 7.376892 1.343908 2.210450 1.325851 3.377119 5.387043 2.513014 4.736798 4.040062 6.694712 4.097550 5.198698 5.271432 6.171441 6.194028 0.000000 3.593052 12.137332 5.615688 4.675485 6.466459 2.093541 1.320807 1.362637 4.320250 6.622707 3.494469 6.041278 4.279477 7.681645 3.984547 5.176238 4.701645 5.750795 5.537448 2.098634 0.000000 6.234941 4.522287 6.915129 7.372151 1.393110 7.588422 6.991188 8.714682 6.571755 7.359498 7.398841 7.356521 5.075658 6.801728 4.756323 4.271955 3.577995 2.912832 2.397509 8.573992 7.751093 0.000000 7.383090 4.026120 8.009468 8.585763 2.377547 8.488530 7.742018 9.561260 7.684305 8.570713 8.353660 8.649508 6.203404 8.007979 5.916960 5.301522 4.714049 3.915070 3.523294 9.516296 8.479313 1.390206 0.000000 6.539829 4.025510 6.773176 7.328201 2.429441 8.062066 7.677242 9.337585 6.634719 6.971592 7.679490 7.041460 5.234767 6.172973 5.057191 4.403728 4.054150 3.213755 2.969298 9.037095 8.506301 1.393207 2.424741 0.000000 8.623190 2.731443 8.874316 9.630565 3.658060 9.709342 9.020389 10.888554 8.717493 9.349564 9.452161 9.552544 7.283256 8.601253 7.111722 6.263680 5.954179 4.908295 4.716904 10.778103 9.816169 2.405710 1.393519 2.799619 0.000000 7.909345 2.731020 7.767997 8.521579 3.689872 9.332932 8.959891 10.688467 7.800583 7.900712 8.854805 8.117774 6.471284 6.915768 6.409152 5.516540 5.442982 4.362031 4.314156 10.352155 9.835526 2.404809 2.796779 1.391815 2.429305 0.000000 8.834084 1.767650 8.748669 9.583490 4.145880 10.069756 9.547751 11.380886 8.750105 9.033040 9.658473 9.298935 7.379295 8.098514 7.301981 6.336372 6.237153 5.072786 5.013751 11.137049 10.409860 2.754644 2.399247 2.400769 1.390649 1.392090 0.000000 5.708897 11.276881 2.052544 2.881113 7.940815 5.189906 6.265335 6.976999 3.045800 1.092045 3.947056 2.176886 4.155624 2.159659 5.226675 4.581227 6.362955 5.843493 6.617392 5.725374 7.185481 8.420066 9.608507 8.013598 10.359308 8.890981 10.017795 0.000000 4.590296 12.122776 2.562454 2.573149 7.520537 2.069640 3.292690 3.937332 2.135834 3.568641 1.089127 3.678122 3.485017 4.923728 4.402681 4.265438 5.686307 5.575124 6.171941 2.685624 4.131933 8.412315 9.389985 8.611038 10.453779 9.752613 10.599804 3.655881 0.000000 4.613690 10.812745 2.572214 3.330280 6.325294 2.071612 2.601300 4.225992 2.149576 3.979654 1.088373 4.326811 2.810391 4.955616 3.856351 3.138402 4.872890 4.313505 5.054129 3.314904 3.821392 7.152135 7.981956 7.499010 9.032962 8.601696 9.294236 4.386311 1.777487 0.000000 4.341774 11.653110 3.216082 2.054143 7.648780 5.007260 6.072509 6.205550 3.178189 2.208961 4.303362 1.088189 4.039216 3.205791 4.505379 4.995494 5.685919 6.094462 6.375614 5.120502 6.648922 8.345576 9.662346 7.976867 10.553488 9.028593 10.252218 2.390128 4.177237 5.141783 0.000000 3.449328 9.975927 2.943907 2.085245 5.957345 4.816758 5.555973 6.121802 2.707488 2.189292 4.175985 1.095518 2.856037 2.626693 3.166478 3.699649 4.138700 4.576971 4.744689 5.218111 6.235850 6.609824 7.950330 6.224102 8.833202 7.311332 8.535526 3.039263 4.493530 4.846775 1.787394 0.000000 5.183687 8.323291 2.724697 3.711680 5.560825 5.831885 6.372744 7.624263 3.370935 2.158261 4.789075 2.797006 3.190298 1.092404 4.043609 2.997833 4.600867 3.719731 4.454036 6.674384 7.393821 5.743561 6.975932 5.098657 7.580841 5.889913 7.089341 3.067680 5.201231 4.952803 3.620741 2.469573 0.000000 6.515852 9.194747 2.725545 4.384928 7.000534 6.374316 7.077373 8.367284 3.949513 2.158414 5.069619 3.505765 4.278116 1.092332 5.421571 3.952511 6.120894 4.860976 5.872924 7.258323 8.199548 7.084145 8.182363 6.445435 8.670907 7.045053 8.142103 2.489741 5.203691 5.083033 4.124484 3.683694 1.779064 0.000000 6.156407 9.675703 3.394690 4.142166 7.266161 6.743454 7.540873 8.467971 4.256743 2.144721 5.618339 2.844122 4.573451 1.094242 5.397727 4.647683 6.130066 5.486331 6.161400 7.382278 8.485337 7.434443 8.684273 6.665462 9.212803 7.331669 8.590913 2.501541 5.711693 5.943076 3.161025 2.811652 1.776904 1.771466 0.000000 4.922168 8.101401 2.368216 3.924354 4.563990 4.338198 4.482818 6.354051 2.657342 3.359346 3.352522 4.065653 2.138389 3.351461 3.363873 1.081306 3.844614 2.130521 3.367521 5.562974 5.730009 4.949199 5.874510 4.965803 6.693169 5.902621 6.687233 4.189101 4.107158 2.932911 5.125287 4.064598 2.894382 3.352000 4.417642 0.000000 2.778271 8.260532 5.803435 5.064516 2.558541 5.160686 4.655140 5.612661 4.775686 6.198862 5.515113 5.468361 3.421176 6.358260 2.157786 3.845129 1.081834 3.391229 2.141138 5.686321 4.949842 3.842741 4.898952 4.401041 6.166790 5.777333 6.516482 7.233725 6.488626 5.778615 6.279629 4.760898 5.485751 7.083700 6.928308 4.926408 0.000000 5.625512 5.914386 4.716641 5.776662 2.711278 5.907359 5.534691 7.541273 4.664489 5.435672 5.362252 5.841896 3.424324 5.002840 3.864122 2.149616 3.398768 1.082043 2.157263 7.103285 6.622425 2.689494 3.452647 2.943174 4.249243 3.838325 4.391592 6.397209 6.300826 4.912717 6.917796 5.420952 4.128578 5.053624 5.887286 2.457725 4.288178 0.000000 3.863570 13.461519 4.613680 3.141762 8.140105 2.129398 3.236491 2.153188 3.558739 5.207339 2.830701 4.497167 4.512483 6.622483 4.669720 5.730920 5.947187 6.818112 6.900970 1.078172 3.156174 9.296585 10.314173 9.635914 11.541332 10.933753 11.803695 5.375222 2.615115 3.772412 4.666876 5.125084 6.753028 7.212472 7.202467 6.006850 6.373221 7.756771 0.000000 4.150546 12.203099 6.543388 5.648818 6.475967 3.133842 2.099006 2.153792 5.248943 7.567800 4.483453 6.971486 4.984201 8.539905 4.512529 5.755512 4.951675 6.110726 5.743108 3.140193 1.078752 7.789477 8.387380 8.683368 9.752051 10.004712 10.467419 8.186468 5.173666 4.681872 7.607419 7.063608 8.160683 9.053457 9.355964 6.379320 5.037502 6.931539 4.169329 0.000000 7.437085 4.889066 8.340291 8.833005 2.584586 8.373792 7.482692 9.296766 7.891427 9.035908 8.387456 9.064136 6.414018 8.625651 6.052626 5.587993 4.834740 4.238182 3.752273 9.379552 8.135233 2.144045 1.082894 3.399999 2.157847 3.879549 3.388405 10.067347 9.452754 7.979194 10.089772 8.420383 7.620110 8.811178 9.367710 6.196973 4.938398 3.864606 10.251688 7.921396 0.000000 5.888359 4.882473 6.113083 6.539968 2.677652 7.603420 7.375025 8.896573 5.986016 6.149118 7.169173 6.136573 4.653880 5.335803 4.478266 3.989071 3.636886 3.032389 2.790630 8.511365 8.195875 2.153192 3.403655 1.082826 3.882407 2.151535 3.386712 7.195707 8.045855 7.113748 7.025251 5.266198 4.249112 5.726432 5.747382 4.591570 4.034715 3.038960 9.020314 8.477174 4.289066 0.000000 9.530534 2.872429 9.782502 10.587236 4.527964 10.481522 9.711618 11.618196 9.622976 10.326767 10.263709 10.563701 8.197603 9.594710 8.030483 7.150946 6.859019 5.799981 5.628051 11.566675 10.484543 3.389684 2.152947 3.881989 1.082381 3.409128 2.154389 11.322550 11.274975 9.780394 11.578707 9.871162 8.593243 9.612108 10.232921 7.537381 7.034882 5.089993 12.372736 10.344831 2.492712 4.964783 0.000000 8.364567 2.869961 7.948846 8.747272 4.574310 9.861642 9.615683 11.287462 8.115381 7.903707 9.277441 8.170991 6.890719 6.769137 6.906939 5.967467 6.062270 4.971565 5.025828 10.859576 10.519689 3.389229 3.879164 2.150624 3.408467 1.082404 2.155013 8.845665 10.106516 9.071220 9.014415 7.347337 5.793973 6.872633 7.047885 6.265337 6.423336 4.479898 11.357407 10.766178 4.961948 2.482432 4.300958 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3269931 0.0770549 0.0683641 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= 1.10D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 9.40D-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= 1342 1342 1342 1342 1342 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96982259112 -2045.05249777656 -0.082675185433 -2045.05240979275 0.000087983804 -2045.05301899874 -0.000609205991 -2045.05307476053 -0.000055761787 -2045.05308201435 -0.000007253825 -2045.05308272756 -0.000000713206 -2045.05308277448 -0.000000046920 -2045.05308278232 -0.000000007840 -2045.05308278315 -0.000000000833 -2045.05308278342 -0.000000000263 -2045.05308278344 -0.000000000020 -2045.05308278 12 2.037764844827e+03 -1.029528368959e+04 3.469177275334e+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. PT32436.500S Tue Jul 6 15:39:15 2021 GINC-CIBELES2-178 PAULAPLA 06-Jul-2021 0 Single Point difenoconazole_RR CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0530828 RMSD=5.222e-09 Dipole=0.4272345,-2.4899294,1.1640112 Quadrupole=0.6626525,-1.6046075,0.941955,-24.7816956,8.5724115,5.6026048 PG=C01 [X(C19H17Cl2N3O3)] 0 2.282292752 1.1442550831 -2.2388970716 0 -6.9525062449 -2.9981248481 0.7124767654 0 2.9245479589 -0.9577007512 1.7945683283 0 3.8180741914 -0.3433894741 -0.1761121596 0 -2.5471618504 0.5475248034 -1.0163515314 0 3.3994324721 2.5054925479 0.6276710175 0 2.3268263698 3.3335088719 0.4852365981 0 4.025092944 3.994955909 -0.854474332 0 2.8748588007 0.057065055 0.7956800116 0 3.3568219259 -2.2009513225 1.1633699859 0 3.3703144066 1.336361518 1.4875044044 0 3.6621277955 -1.7680004157 -0.2789423479 0 1.4430040207 0.1815568677 0.2402053568 0 2.2944132983 -3.2748972291 1.2837298075 0 1.0927408889 0.6348669777 -1.0375482325 0 0.3862662954 -0.1444535342 1.10115803 0 -0.2355168898 0.7235988432 -1.4475306228 0 -0.946423368 -0.0500557256 0.7268274561 0 -1.2485312559 0.3779595368 -0.5631328391 0 4.3909303206 2.911425204 -0.1836492463 0 2.7527698919 4.202935878 -0.4132070177 0 -3.5437682378 -0.3148140727 -0.5647956298 0 -4.746851412 0.2542834649 -0.1630606552 0 -3.3721538927 -1.6972020018 -0.5888320088 0 -5.8014335434 -0.5692725538 0.2261779186 0 -4.4199830754 -2.5231716128 -0.1926274812 0 -5.6221996727 -1.9482267027 0.2098982553 0 4.2720087728 -2.5016062805 1.6777639658 0 4.3826938384 1.148876504 1.8426604056 0 2.7224951278 1.5487763076 2.3358947125 0 4.5895526212 -2.1821009694 -0.6695315356 0 2.8334176445 -2.0089189476 -0.9537441873 0 1.3702961386 -2.9594713603 0.7939733455 0 2.0846943732 -3.4940828066 2.3330941391 0 2.6485942494 -4.1936462807 0.8064243013 0 0.6238015514 -0.4862665912 2.0991372909 0 -0.4870789356 1.0599762102 -2.4444923163 0 -1.7326137102 -0.3097768832 1.423438251 0 5.3404824825 2.4040818343 -0.2420278856 0 2.1318948993 5.0169079072 -0.7533097407 0 -4.8546052416 1.3317783482 -0.1556904996 0 -2.4313161805 -2.1255491579 -0.9110989652 0 -6.7427872837 -0.1384352662 0.5420586449 0 -4.3007607415 -3.5989041942 -0.2062091651