Gaussian 16 GINC-CIBELES2-140 PAULAPLA Optimization difenoconazole_RS CONF59 water EM64L-G16RevC.01 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512908/Gau-3003.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512908/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF59/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_RS CONF59 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 1.7343 1.7321 1.3995 1.4313 1.3946 1.4164 1.3634 1.3719 1.3357 1.4386 1.3333 1.3063 1.3108 1.3468 1.5296 1.5285 1.5268 1.5126 1.0926 1.0883 1.0888 1.0893 1.0953 1.3934 1.3926 1.0899 1.0905 1.0912 1.3871 1.3822 1.0802 1.3869 1.0819 1.386 1.0817 1.078 1.0786 1.3861 1.3885 1.3859 1.0818 1.3858 1.0821 1.3854 1.081 1.3862 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.5364 105.585 121.0444 122.0029 109.6956 128.031 102.3141 101.8863 105.9071 108.9015 110.4687 109.6248 112.0982 109.7358 102.5224 110.1791 108.8378 113.8826 111.0406 110.0609 111.8938 108.2965 108.8392 109.8017 110.4843 107.3941 102.8425 108.7922 111.1189 113.5183 111.8925 108.5686 123.6303 119.6338 116.7056 111.3043 109.6609 111.7734 107.6509 108.398 107.9058 121.7355 115.9862 122.2779 122.3474 119.3893 118.2607 119.1143 119.6618 121.2224 119.3266 120.3827 120.2902 122.8553 116.8719 120.2199 110.5616 123.1343 126.2779 115.5275 121.4408 123.0287 117.0351 122.212 120.648 119.8351 120.1902 119.9727 119.5331 121.2551 119.2091 119.4172 119.7728 120.8087 119.652 119.6015 120.7426 119.561 119.5291 120.9092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -18.6279 -136.4494 102.9672 -3.842 117.7238 -121.5113 35.0751 152.4128 -85.4663 -36.5553 -157.2125 83.314 -31.958 150.6855 138.7913 -44.913 175.3652 0.8928 -92.2648 28.8943 145.3495 81.1237 -157.7172 -41.262 -1.3136 -179.5559 -175.361 6.3967 -0.2181 179.1675 1.079 179.2532 -0.5316 -179.9064 55.3599 -64.9246 176.8017 -60.0859 179.6296 61.3559 176.3932 56.1086 -62.1651 -165.8811 16.1881 -48.0222 134.0469 74.0354 -103.8955 24.307 141.6649 -95.0257 -94.6919 22.6659 145.9753 140.3998 -102.2423 21.0671 56.6007 175.6088 -64.769 171.1425 -69.8493 49.7729 -63.4279 55.5802 175.2024 0.984 -178.7752 178.9708 -0.7884 178.0702 -1.3373 -0.0013 -179.4088 -178.6961 1.7376 1.076 -178.4903 0.4832 -179.7718 179.8971 -0.3579 -177.8303 -0.5592 1.7291 179.0001 177.235 -0.1951 -2.5102 -179.9404 176.065 -3.4193 -0.292 -179.7763 -176.5417 2.8546 -0.3772 179.0192 0.7357 -179.6813 -179.7789 -0.1958 0.5933 179.8795 -178.8154 0.4707 179.7808 -0.5206 0.2022 179.9008 179.5515 -0.1472 0.2737 -179.425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 739 A 712 A 1142 739 2707.1346040487 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= 5.12D-07 NBFU= 709 Berny optimization. local minimum Step number 32 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00391 0.00451 0.00689 0.00710 0.00928 0.01424 0.01530 0.01889 0.02067 0.02167 0.02189 0.02251 0.02258 0.02262 0.02262 0.02269 0.02270 0.02275 0.02277 0.02281 0.02292 0.02302 0.02369 0.02592 0.02644 0.02739 0.03124 0.03417 0.03941 0.04541 0.04652 0.04921 0.05339 0.05598 0.05776 0.05871 0.06014 0.06388 0.06833 0.07830 0.09404 0.09745 0.11052 0.11184 0.11468 0.12623 0.14911 0.15291 0.15525 0.15670 0.15937 0.15993 0.15995 0.16006 0.16009 0.16018 0.16028 0.16051 0.16122 0.16210 0.19124 0.20025 0.21284 0.21974 0.22478 0.22598 0.23186 0.23491 0.23582 0.24486 0.24630 0.24939 0.25097 0.25711 0.26543 0.27529 0.28363 0.28666 0.31015 0.31833 0.32231 0.33458 0.34003 0.34203 0.34514 0.34752 0.34826 0.34892 0.35052 0.35064 0.35724 0.35751 0.35778 0.35795 0.35845 0.35894 0.35982 0.36165 0.36229 0.36948 0.37199 0.38357 0.39689 0.40683 0.42492 0.43356 0.43467 0.43623 0.44166 0.44955 0.46557 0.47527 0.47758 0.47988 0.48014 0.48357 0.49160 0.49387 0.50284 0.51705 0.54444 0.57243 0.58504 0.60795 0.65277 -1.13865738e-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 3.34669 3.33937 2.68330 2.75215 2.67707 2.71769 2.61216 2.63888 2.57495 2.74486 2.53930 2.49561 2.50789 2.57533 2.90536 2.90673 2.89372 2.86728 2.06323 2.05584 2.05499 2.05712 2.06782 2.64608 2.64674 2.06420 2.06659 2.06520 2.63080 2.62182 2.04299 2.63029 2.04275 2.63036 2.04621 2.03658 2.03861 2.62424 2.63028 2.63454 2.04621 2.63006 2.04665 2.62793 2.04521 2.63170 2.04533 1.91179 1.84135 2.07850 2.13299 1.91066 2.23499 1.79114 1.79064 1.84298 1.89263 1.93172 1.91226 1.95158 1.92996 1.78893 1.91075 1.87918 1.99362 1.94167 1.94039 1.96000 1.88851 1.89357 1.89844 1.92138 1.90092 1.79677 1.88457 1.92134 1.98207 1.95241 1.92142 2.16629 2.08241 2.03444 1.92816 1.91451 1.92940 1.89253 1.89927 1.89932 2.13307 2.01344 2.13666 2.13651 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0.00006 0.00006 0.00006 0.00007 -0.00005 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 3.34670 3.33938 2.68332 2.75215 2.67707 2.71770 2.61216 2.63888 2.57495 2.74486 2.53929 2.49561 2.50789 2.57533 2.90537 2.90673 2.89372 2.86729 2.06323 2.05584 2.05499 2.05712 2.06782 2.64608 2.64675 2.06420 2.06659 2.06519 2.63080 2.62182 2.04299 2.63029 2.04275 2.63035 2.04621 2.03658 2.03861 2.62424 2.63028 2.63454 2.04621 2.63006 2.04665 2.62793 2.04521 2.63170 2.04533 1.91179 1.84134 2.07851 2.13300 1.91067 2.23498 1.79114 1.79064 1.84298 1.89265 1.93170 1.91225 1.95159 1.92996 1.78893 1.91077 1.87917 1.99361 1.94168 1.94038 1.96000 1.88852 1.89355 1.89845 1.92136 1.90092 1.79676 1.88457 1.92134 1.98208 1.95242 1.92142 2.16630 2.08240 2.03443 1.92816 1.91451 1.92940 1.89253 1.89927 1.89932 2.13308 2.01343 2.13666 2.13652 2.06584 2.08083 2.07612 2.09756 2.10949 2.08006 2.11399 2.08914 2.14317 2.03687 2.10255 1.92733 2.14282 2.21289 2.00487 2.12470 2.15359 2.06412 2.09786 2.11984 2.08423 2.09078 2.10818 2.08347 2.09393 2.10577 2.07642 2.10062 2.10613 2.07704 2.10010 2.10603 2.07941 2.07843 2.12534 -0.29847 -2.34675 1.81658 -0.10030 2.02227 -2.14934 0.60202 2.63703 -1.50007 -0.65345 -2.75464 1.43051 -0.35018 2.82866 2.02909 -1.16783 3.05779 0.01077 -1.66477 0.43084 2.49071 1.36352 -2.82406 -0.76419 -0.01641 -3.14101 -3.05637 0.10222 -0.00194 3.13095 0.01408 3.13782 -0.00747 -3.14020 1.00395 -1.08588 3.11575 -0.99946 -3.08929 1.11234 3.12488 1.03505 -1.04651 -2.95975 0.19352 -0.91026 2.24301 1.22574 -1.90418 0.45254 2.48538 -1.60974 -1.61240 0.42045 2.60851 2.45651 -1.79383 0.39423 0.98622 3.07156 -1.11709 2.98041 -1.21743 0.87710 -1.08783 0.99752 3.09205 0.01230 -3.13587 -3.14068 -0.00567 3.13205 -0.00825 0.00127 -3.13903 -3.13892 0.00677 0.00883 -3.12866 -0.00016 -3.14125 3.14012 -0.00097 -3.11047 -0.00748 0.02699 3.12998 3.10857 0.00330 -0.03352 -3.13879 3.08466 -0.05722 -0.00088 3.14043 -3.08952 0.05628 -0.00506 3.14074 0.00622 -3.14061 -3.13509 0.00127 0.00548 3.14060 -3.14036 -0.00524 3.13662 -0.00581 0.00028 3.14103 3.14067 -0.00008 0.00557 -3.13518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000638 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.304318e-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 1.771 1.7671 1.4199 1.4564 1.4166 1.4381 1.3823 1.3964 1.3626 1.4525 1.3437 1.3206 1.3271 1.3628 1.5375 1.5382 1.5313 1.5173 1.0918 1.0879 1.0875 1.0886 1.0942 1.4002 1.4006 1.0923 1.0936 1.0929 1.3922 1.3874 1.0811 1.3919 1.081 1.3919 1.0828 1.0777 1.0788 1.3887 1.3919 1.3941 1.0828 1.3918 1.083 1.3906 1.0823 1.3926 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.5377 105.5015 119.0892 122.2115 109.473 128.0556 102.6249 102.596 105.5949 108.4397 110.6795 109.5646 111.8174 110.5784 102.4981 109.4781 107.6692 114.2259 111.2493 111.1761 112.2994 108.2038 108.4936 108.7724 110.0868 108.9149 102.9472 107.9779 110.085 113.5645 111.865 110.0892 124.1191 119.3131 116.5647 110.4752 109.6934 110.5463 108.4337 108.82 108.823 122.2158 115.3614 122.4218 122.4132 118.3639 119.2229 118.9532 120.1814 120.865 119.1784 121.1225 119.6991 122.7945 116.7039 120.467 110.4283 122.7745 126.7891 114.87 121.7365 123.3915 118.266 120.1977 121.4581 119.4173 119.7926 120.7901 119.3745 119.9731 120.652 118.97 120.357 120.6723 119.0053 120.3268 120.6668 119.1413 119.0855 121.7732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -17.1042 -134.4621 104.0793 -5.7428 115.8721 -123.1436 34.4935 151.0903 -85.9481 -37.438 -157.8269 81.9646 -20.0557 162.077 116.2448 -66.9241 175.1965 0.6158 -95.3889 24.6784 142.7009 78.1181 -161.8146 -43.7921 -0.9389 -179.9657 -175.1144 5.8588 -0.1107 179.3905 0.8056 179.7839 -0.4277 -179.9197 57.522 -62.2148 178.5206 -57.2648 -177.0016 63.7338 179.0428 59.306 -59.9586 -169.5808 11.0889 -52.1534 128.5163 70.2305 -109.0998 25.9247 142.3982 -92.2355 -92.3865 24.087 149.4532 140.7443 -102.7822 22.584 56.509 175.9907 -64.0013 170.7677 -69.7505 50.2574 -62.3253 57.1565 177.1644 0.7046 -179.6718 -179.9483 -0.3247 179.4529 -0.4721 0.0728 -179.8522 -179.8471 0.3876 0.5053 -179.2599 -0.0095 -179.9804 179.9149 -0.056 -178.2175 -0.428 1.5461 179.3356 178.1089 0.1889 -1.9198 -179.8399 176.7388 -3.278 -0.0503 179.9329 -177.0175 3.2236 -0.2895 179.9515 0.3563 -179.9439 -179.6268 0.073 0.3135 179.9428 -179.9293 -0.2999 179.7152 -0.333 0.0164 179.9682 179.9472 -0.0046 0.3191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0525439704 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 8.224613 0.000000 4.519193 11.368690 0.000000 2.966369 10.830557 2.230080 0.000000 5.066447 5.857216 6.279260 6.390406 0.000000 4.522296 11.848822 2.805828 2.860343 7.788750 0.000000 5.766241 12.773872 3.078237 3.867996 8.493479 1.335651 0.000000 6.089394 13.797696 4.388242 4.139820 9.867174 2.173429 2.244253 0.000000 3.158770 10.355067 1.399460 1.394609 5.694555 2.459698 3.287122 4.303310 0.000000 5.022794 12.154658 1.431258 2.301871 6.935464 3.670865 3.949968 4.715678 2.312273 0.000000 3.442373 10.471824 2.384302 2.391103 6.376588 1.438588 2.426951 3.570049 1.529565 3.518052 0.000000 4.004593 11.509946 2.308085 1.416381 6.648626 3.883919 4.600130 4.887768 2.238855 1.526806 3.558103 0.000000 2.737066 8.994501 2.406446 2.425947 4.167712 3.788490 4.588728 5.767785 1.528533 3.249252 2.500997 3.014122 0.000000 6.125162 13.563579 2.414525 3.186611 8.418176 3.748687 3.700264 4.098305 3.370248 1.512567 4.152173 2.547347 4.593824 0.000000 1.734257 7.887220 3.714515 2.998405 3.660964 4.571551 5.579900 6.482104 2.576294 4.391709 3.230204 3.740693 1.393434 5.727162 0.000000 3.998304 8.983760 2.731525 3.581521 3.610685 4.664408 5.161868 6.685395 2.526062 3.597175 3.442087 3.792314 1.392650 4.982442 2.371779 0.000000 2.653251 6.674902 4.828546 4.333218 2.415408 5.872490 6.811581 7.841876 3.855426 5.488364 4.477714 4.889839 2.435175 6.908793 1.387102 2.761020 0.000000 4.491691 7.955499 4.106591 4.759783 2.342675 5.937422 6.459475 8.005715 3.817064 4.868146 4.625809 4.932868 2.430971 6.296350 2.759469 1.382155 2.404057 0.000000 3.954454 6.719017 4.977636 5.058294 1.363420 6.449166 7.182701 8.512318 4.333905 5.680697 5.046927 5.390534 2.806331 7.147138 2.391576 2.389106 1.386913 1.385985 0.000000 4.785305 12.530696 3.695244 3.083049 8.707719 1.333339 2.182235 1.310840 3.266255 4.164735 2.492146 4.084280 4.656418 3.971764 5.244037 5.703615 6.605009 6.973262 7.357641 0.000000 6.517028 13.864004 3.998711 4.448039 9.674932 2.057840 1.306334 1.346777 4.223969 4.528814 3.445209 5.092178 5.650252 3.879499 6.572100 6.327250 7.871519 7.657028 8.341403 2.063821 0.000000 5.346369 4.488137 7.326696 7.195400 1.371861 8.496398 9.291208 10.569263 6.564680 8.039287 7.059647 7.615714 5.057697 9.507957 4.260152 4.733959 2.895916 3.566484 2.381192 9.354757 10.458973 0.000000 6.285750 3.986887 8.469286 8.217714 2.352018 9.744479 10.577993 11.774181 7.718844 9.046356 8.316087 8.526793 6.209255 10.542333 5.342786 5.890986 3.956704 4.684632 3.517968 10.540774 11.720350 1.386120 0.000000 5.223329 3.988744 7.511745 7.330883 2.416743 8.243128 9.051260 10.320374 6.626007 8.398302 6.818005 7.985222 5.216167 9.796295 4.348681 5.062878 3.140856 4.080299 2.953958 9.101603 10.217898 1.388491 2.410690 0.000000 7.018065 2.699488 9.629282 9.243827 3.627036 10.663211 11.545782 12.674235 8.777925 10.255001 9.236027 9.663473 7.300042 11.735065 6.309379 7.095037 4.946507 5.931396 4.710711 11.413910 12.674324 2.398666 1.385927 2.783444 0.000000 6.073702 2.699695 8.794063 8.457029 3.667564 9.304804 10.160523 11.329287 7.827801 9.682594 7.907695 9.181677 6.470350 11.064131 5.484704 6.420730 4.313531 5.464759 4.301798 10.092216 11.293805 2.396934 2.778223 1.385799 2.411145 0.000000 6.912346 1.732112 9.762418 9.339348 4.125494 10.454296 11.346358 12.459200 8.814495 10.529881 9.044015 9.947077 7.400778 11.961355 6.357811 7.309907 5.080872 6.245084 5.013483 11.198580 12.468733 2.756029 2.392949 2.396364 1.385386 1.386156 0.000000 5.621649 12.230634 2.062083 3.179217 6.744229 4.658836 4.828100 5.761931 3.050603 1.092613 4.362822 2.173203 3.581178 2.148358 4.740891 3.555344 5.635033 4.671083 5.600259 5.242352 5.468419 7.950505 8.883389 8.462898 10.160765 9.790686 10.557911 0.000000 4.069046 10.271549 2.679962 3.326384 6.155536 2.058355 2.547897 4.202896 2.156778 4.034343 1.088265 4.341923 2.702732 4.696388 3.521125 3.262730 4.559349 4.348232 4.895130 3.308718 3.768873 6.843824 8.168073 6.524389 9.082734 7.633793 8.836893 4.720073 0.000000 2.770821 9.868330 3.328381 2.672246 6.308207 2.065580 3.241179 3.938354 2.165799 4.331785 1.088806 4.028237 2.762073 5.019431 2.995210 3.899178 4.213545 4.896995 5.021586 2.712646 4.089673 6.799864 8.029350 6.427735 8.828684 7.394383 8.536083 5.185586 1.754497 0.000000 4.574041 12.302580 3.209428 2.046171 7.611092 4.338804 5.047318 4.872437 3.163937 2.201166 4.286469 1.089325 4.044001 2.643076 4.623958 4.878816 5.781067 5.993068 6.377912 4.213178 5.278408 8.533199 9.380936 8.907533 10.485434 10.055920 10.781830 2.830162 5.173865 4.674810 0.000000 3.895930 10.905717 2.876827 2.079327 5.959499 4.758221 5.513622 5.937711 2.702973 2.185809 4.165493 1.095254 2.900201 3.430105 3.434207 3.527556 4.364182 4.445209 4.797772 5.051194 6.116757 6.949814 7.750174 7.472329 8.918854 8.671057 9.321122 2.357046 4.849860 4.530883 1.773715 0.000000 6.857567 14.018339 2.665517 4.008699 8.755969 3.986061 3.570437 4.330552 3.865566 2.161885 4.467026 3.487966 5.040869 1.089931 6.297414 5.209252 7.426855 6.515066 7.513683 4.393981 3.780951 9.890855 10.975125 10.152455 12.189984 11.450483 12.395474 2.523049 4.791664 5.450928 3.715032 4.292589 0.000000 6.747944 14.219511 3.352973 3.817225 9.010187 4.743549 4.733881 4.839012 4.238140 2.141727 5.143738 2.872967 5.355564 1.090506 6.408328 5.721079 7.545149 6.964673 7.783747 4.789779 4.759457 10.127417 11.074859 10.518652 12.292219 11.787694 12.607735 2.449100 5.743659 5.942082 2.640854 3.619072 1.760098 0.000000 5.913514 13.667547 2.735714 2.997162 8.817624 3.128477 3.167317 3.097052 3.357480 2.168630 3.824355 2.752674 4.775994 1.091172 5.794312 5.405108 7.082335 6.761360 7.494303 3.070438 3.094655 9.807257 10.879735 9.969667 12.001741 11.176958 12.126084 3.067025 4.503383 4.595539 2.668568 3.801136 1.768992 1.763960 0.000000 4.873840 9.940944 2.348113 3.848590 4.460305 4.594605 4.821401 6.522986 2.706555 3.240465 3.594448 3.867779 2.140782 4.494068 3.357958 1.080245 3.841091 2.119238 3.358947 5.708176 5.986801 5.650076 6.793546 5.986717 8.027446 7.355079 8.260277 3.067797 3.304611 4.300724 4.938684 3.759508 4.526556 5.255115 5.039063 0.000000 2.753080 5.897764 5.794250 5.008343 2.696591 6.595406 7.627511 8.485755 4.715601 6.390231 5.228426 5.620483 3.405458 7.787060 2.140072 3.842664 1.081903 3.391728 2.156305 7.206398 8.633389 2.679564 3.533930 2.828444 4.319804 3.753609 4.398548 6.575640 5.375085 4.777555 6.408916 5.059104 8.372543 8.384164 7.891554 4.922809 0.000000 5.573182 8.243436 4.708858 5.668928 2.563817 6.705660 7.067139 8.764082 4.668874 5.435029 5.459016 5.702157 3.406288 6.813093 3.841101 2.143034 3.385566 1.081651 2.145509 7.809717 8.290830 3.845899 4.855864 4.466825 6.131972 5.829334 6.532123 5.067429 5.055599 5.829019 6.763222 5.198684 6.900613 7.451016 7.386568 2.440780 4.289757 0.000000 4.227153 12.150026 4.165321 2.931085 8.619674 2.123949 3.208775 2.133684 3.443543 4.505497 2.820565 4.043057 4.692030 4.481936 5.014593 5.904343 6.370038 7.095005 7.290002 1.077992 3.120566 9.170327 10.288545 8.912521 11.098890 9.827902 10.877312 5.585978 3.784594 2.673888 4.059136 4.922759 5.094345 5.178762 3.588842 6.085473 6.837478 8.019388 0.000000 7.581913 14.821823 4.733300 5.420012 10.540697 3.096785 2.083237 2.135601 5.157881 5.184857 4.431787 5.920118 6.566888 4.323056 7.563093 7.117728 8.838663 8.446856 9.223607 3.105444 1.078618 11.366178 12.642146 11.130729 13.618600 12.223502 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7.572025 2.417159 8.557189 9.405540 10.644515 6.857871 8.626982 7.115526 8.200977 5.415721 10.024451 4.526282 5.247863 3.275091 4.229547 3.071180 9.401203 10.577333 1.391883 2.425540 0.000000 6.609468 2.729461 9.481737 8.924116 3.667240 10.515328 11.514776 12.458178 8.567090 10.058867 9.103719 9.341598 7.106631 11.528392 6.027810 7.019587 4.690287 5.930266 4.634497 11.157883 12.589309 2.402893 1.394137 2.799961 0.000000 6.133446 2.730335 8.965445 8.612976 3.682766 9.562880 10.472632 11.590136 7.994442 9.852263 8.149846 9.317321 6.603644 11.233000 5.569423 6.572261 4.357065 5.598845 4.379404 10.323298 11.604610 2.403077 2.799436 1.391766 2.431633 0.000000 6.681857 1.767117 9.752260 9.221358 4.145061 10.479191 11.462695 12.447363 8.763239 10.491115 9.070025 9.822123 7.343630 11.914991 6.222943 7.333222 4.942853 6.303046 4.999301 11.149858 12.554138 2.749794 2.399078 2.399186 1.390643 1.392633 0.000000 5.793139 12.218082 2.068414 3.204311 6.813405 4.679664 4.892991 5.768761 3.084598 1.091815 4.385164 2.179171 3.642791 2.165899 4.847184 3.550575 5.736436 4.673973 5.654974 5.236180 5.520197 8.001654 8.733491 8.671130 10.008533 9.949365 10.539500 0.000000 4.068867 10.433584 2.653677 3.341807 6.275995 2.068971 2.564330 4.236187 2.150303 4.025460 1.087901 4.354682 2.741628 4.636602 3.544604 3.367223 4.615944 4.472687 4.992739 3.336658 3.804331 6.997273 8.157803 6.865348 9.091231 7.943731 8.976841 4.709150 0.000000 2.716500 9.852020 3.343362 2.703336 6.367950 2.072299 3.264017 3.973411 2.166731 4.362051 1.087453 4.073441 2.766669 5.010192 2.976869 3.950230 4.220275 4.959423 5.061135 2.739054 4.129885 6.853019 7.847558 6.720513 8.641036 7.623146 8.521961 5.214561 1.770051 0.000000 4.752612 12.106856 3.235943 2.054184 7.633169 4.343728 5.091056 4.846214 3.191848 2.205150 4.311467 1.088583 4.073339 2.663214 4.708522 4.842789 5.848257 5.956897 6.387757 4.178091 5.302940 8.497478 9.025156 9.116710 10.099984 10.176031 10.613321 2.839070 5.178901 4.714889 0.000000 4.092194 10.726880 2.871598 2.084819 5.959234 4.765284 5.568394 5.929636 2.708265 2.188673 4.179694 1.094245 2.908069 3.453550 3.521027 3.440977 4.428385 4.363672 4.783795 5.025622 6.158163 6.896282 7.407181 7.637415 8.560789 8.755722 9.154844 2.368216 4.848075 4.556244 1.789046 0.000000 6.940253 14.007368 2.658963 4.006569 8.810334 3.951881 3.558663 4.310028 3.864162 2.157520 4.430657 3.493947 5.064919 1.092326 6.340755 5.220609 7.475110 6.533984 7.548313 4.360429 3.779287 9.937651 10.825469 10.363483 12.036437 11.616646 12.379049 2.525362 4.705510 5.423280 3.733461 4.302718 0.000000 6.891925 14.150621 3.374845 3.821459 9.089229 4.702052 4.715219 4.756811 4.260939 2.148597 5.129434 2.887203 5.408517 1.093590 6.498739 5.737756 7.637338 6.989277 7.843522 4.715759 4.715815 10.172561 10.871876 10.754056 12.069274 11.957584 12.551755 2.481744 5.693316 5.939429 2.656719 3.662508 1.773294 0.000000 5.958829 13.544970 2.719534 2.961406 8.831580 3.040402 3.107748 3.023672 3.323892 2.158811 3.752021 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6.827732 3.854456 2.156468 3.394031 1.082810 2.145551 7.892507 8.478429 3.925464 4.918139 4.581391 6.229080 5.964205 6.648603 5.043643 5.207934 5.911302 6.702069 5.084222 6.923218 7.463269 7.372496 2.474936 4.291229 0.000000 4.175595 12.001406 4.165862 2.863071 8.631726 2.129546 3.235833 2.153085 3.419561 4.465279 2.834402 3.988307 4.667699 4.414177 4.981144 5.905420 6.347863 7.101883 7.283239 1.077711 3.156145 9.151977 9.956671 9.180731 10.741516 10.017876 10.752771 5.545051 3.813254 2.707332 3.987045 4.857141 5.044851 5.085933 3.493239 6.080520 6.814792 8.042093 0.000000 7.610750 14.940974 4.839997 5.466324 10.706608 3.134909 2.099191 2.153897 5.238356 5.250977 4.482890 5.975088 6.671016 4.330202 7.637240 7.281525 8.935097 8.622810 9.364155 3.141043 1.078787 11.536766 12.601358 11.500997 13.574462 12.551439 13.532861 6.101114 4.656348 5.162727 6.093502 7.006268 4.027864 5.087346 3.601266 6.839877 9.712960 9.213508 4.169294 0.000000 6.190977 4.888301 8.288118 7.883318 2.604949 9.814464 10.751602 11.732072 7.577151 8.665020 8.429620 8.005352 6.100796 10.173347 5.262906 5.812595 3.962941 4.683040 3.586119 10.479062 11.815348 2.143637 1.082809 3.400438 2.159071 3.882100 3.388744 8.447358 8.471896 8.176770 8.764317 7.098497 10.681764 10.602580 10.513477 6.706512 3.587583 4.877550 10.126429 12.767165 0.000000 5.274475 4.885846 7.218602 7.263678 2.649693 7.928922 8.687044 10.058161 6.395079 8.249725 6.500786 7.969993 5.022045 9.587092 4.298167 4.815944 3.239895 3.908862 2.980234 8.860025 9.894853 2.148615 3.401390 1.083039 3.882896 2.155675 3.388409 8.335622 6.124115 6.155382 8.932826 7.519789 9.841621 10.390749 9.704202 5.682865 3.131968 4.261025 8.738371 10.779745 4.285022 0.000000 7.314274 2.869416 10.288046 9.619608 4.541504 11.369680 12.406269 13.254288 9.373066 10.762236 9.979771 9.964682 7.933985 12.237105 6.834105 7.870269 5.531096 6.790038 5.511652 11.946681 13.445583 3.387595 2.154075 3.882221 1.082277 3.410804 2.154241 10.683574 10.031351 9.503267 10.659104 9.130340 12.793651 12.712115 12.436810 8.848748 4.754886 7.067462 11.474291 14.444602 2.495392 4.965171 0.000000 6.544103 2.870000 9.436484 9.107797 4.564155 9.772842 10.651120 11.782983 8.433948 10.421571 8.398710 9.927800 7.126720 11.744126 6.110847 7.156373 5.028855 6.273848 5.131019 10.539999 11.777900 3.388221 3.881758 2.151675 3.410512 1.082343 2.156034 10.587868 8.129836 7.815658 10.789960 9.454920 12.090428 12.527116 11.749245 8.091257 4.412120 6.651430 10.255352 12.706188 4.964440 2.490438 4.302130 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397657 0.0638817 0.0604193 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= 710 710 710 710 710 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2680.3434549898 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 -0.0521114360 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.4963212637 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 -0.0527477579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.0259122729 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 -0.0525231977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.5834399033 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 -0.0526070052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.8026103626 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 -0.0526006098 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.1363143642 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 -0.0526170782 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.3427487983 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 -0.0526153767 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.4099999960 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 -0.0526203065 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.2012959883 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 -0.0526099590 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.9125114947 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 -0.0525903211 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.9513351740 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 -0.0525986083 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.4302562634 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 -0.0525544526 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.3990519128 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 -0.0526466330 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 2690.5101181203 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 -0.0526804360 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 2691.0673435634 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 -0.0519276686 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.1460197323 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 -0.0523245746 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.5873129816 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 -0.0525663456 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 2696.0169090422 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 -0.0524557245 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.3942520423 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 -0.0526771394 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.7089859532 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 -0.0525774488 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 2696.6523604887 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 -0.0525648035 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.8669423840 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 -0.0525187906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.9100798635 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 -0.0525632238 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 2692.9665779648 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 -0.0526753232 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.5790700502 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 -0.0525826793 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.1089812883 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 -0.0525725760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.5620024037 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 -0.0526007238 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.5718968434 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 -0.0526014046 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.5367330792 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 -0.0525994247 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.5753306666 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 -0.0526018325 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.5866939150 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 -0.0526021555 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= 1.34D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.63D-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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37334855240 -2044.62681892704 -0.253470374640 -2044.92923239523 -0.302413468189 -2044.95015666882 -0.020924273590 -2044.96126533034 -0.011108661522 -2044.96165835098 -0.000393020643 -2044.96171618311 -0.000057832134 -2044.96171879247 -0.000002609353 -2044.96171904587 -0.000000253406 -2044.96171908451 -0.000000038638 -2044.96171908667 -0.000000002163 -2044.96171908692 -0.000000000247 -2044.96171908716 -0.000000000238 -2044.96171908716 0.000000000000 -2044.96171908730 -0.000000000141 -2044.96171909 15 2.039025503615e+03 -1.022250681443e+04 3.431428960841e+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. -1.08395672e+00 1.52890419e+00 4.70817903e-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 -0.000525686 -0.001499208 0.016301002 -0.013851219 -0.001866144 0.006565205 0.003299267 -0.007612456 -0.013084734 0.002644838 -0.000116560 0.015300457 -0.000265511 0.006988615 -0.010617610 -0.010567055 0.005419259 0.004893584 -0.000787793 -0.006807275 -0.017741832 0.012520097 -0.002370279 0.008113410 -0.013842635 -0.006936847 -0.001543286 0.008284925 0.008810593 -0.001892735 -0.008206105 -0.003111181 0.000652863 0.005948535 0.012807593 -0.000378087 -0.000166130 0.000037462 -0.001059519 0.004847815 -0.001131602 0.000581687 -0.001583030 0.000888768 -0.006591484 0.002745299 -0.000904756 -0.004723461 -0.003188545 0.002137385 0.003549101 0.000597944 0.000609431 -0.004481405 0.006505700 -0.003827992 0.002239662 -0.007189430 0.006846250 0.013279500 0.015461088 -0.009061725 -0.005312461 -0.006443544 -0.000500243 0.004180743 0.000358090 0.004394166 -0.001795574 0.001801306 -0.004975657 -0.000616618 -0.002599555 0.004670311 0.000224623 -0.000388446 -0.004964359 0.001363613 0.007004204 0.000997440 -0.003392469 -0.001329131 -0.000371646 -0.000520883 0.000902127 0.001358282 -0.001523750 0.000945651 0.001548007 0.000472396 0.000314284 -0.001290357 0.000356913 -0.001762895 -0.001099510 -0.000416950 -0.000884040 -0.001094969 -0.001936733 0.000933176 0.002324252 0.000090271 -0.002037298 -0.001414732 0.001445352 0.001892410 -0.000523214 0.000777183 -0.000496386 -0.000116387 -0.001053443 -0.001488423 0.000502091 -0.000509956 -0.000973010 0.000642170 -0.000713696 0.000417674 -0.000185648 -0.000306081 0.001497497 0.000231239 -0.000632869 0.001649449 0.000831296 -0.000495556 -0.001148431 0.000519123 0.000392446 -0.000847079 -0.000780990 0.000561182 0.017741832 0.005291776 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96757995946 -2044.96758792237 -0.000007962912 -2044.96758794495 -0.000000022577 -2044.96758799664 -0.000000051693 -2044.96758799770 -0.000000001061 -2044.96758799852 -0.000000000823 -2044.96758799850 0.000000000020 -2044.96758799841 0.000000000097 -2044.96758799829 0.000000000114 -2044.96758800 9 2.038169837796e+03 -1.018694930891e+04 3.414268803111e+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) PT215627.400S Thu Jul 15 16:11:26 2021 -1.23723980e+00 1.64689645e+00 5.17064146e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.967588 3.663E-9 1.854E-6 -13.5291905,10.2100107,3.3191799,18.9539602,-6.3983984,0.7390018 C01 [X(C19H17Cl2N3O3)] -0.7916466 1.7263393 -0.9504914 -0.000001281 0.000001566 0.000004039 -0.000003832 0.000001497 0.000003929 -0.000002313 0.000002074 -0.000005388 0.000002630 -0.000002240 0.000000478 -0.000002255 0.000000893 -0.000001195 -0.000000191 -0.000000877 0.000003192 0.000002208 0.000000082 -0.000001633 0.000002029 -0.000001364 0.000003498 -0.000002785 0.000001321 0.000001765 0.000000866 0.000000835 0.000000803 0.000000139 -0.000002701 0.000000912 0.000003418 0.000000974 -0.000004310 0.000001907 -0.000001439 0.000001976 -0.000000954 -0.000001660 -0.000000903 0.000001047 0.000000600 -0.000005009 -0.000002219 -0.000001328 -0.000002767 -0.000002036 0.000000190 0.000001164 0.000001056 -0.000001323 -0.000000106 0.000001435 -0.000002007 0.000001009 -0.000001518 0.000001806 -0.000001083 -0.000002647 0.000001072 0.000001915 -0.000000123 -0.000001750 0.000000765 0.000001010 0.000000552 -0.000001382 0.000000796 0.000000417 0.000000072 -0.000001992 0.000001247 0.000001934 -0.000000886 -0.000000220 0.000002316 0.000005251 0.000002937 -0.000002296 0.000000797 -0.000002706 -0.000002507 -0.000001590 -0.000001383 0.000002792 0.000000503 0.000002050 0.000001898 0.000000057 0.000000876 -0.000002267 -0.000000269 -0.000000430 -0.000002204 -0.000000124 -0.000002070 -0.000001103 0.000000149 -0.000000564 -0.000002389 0.000000542 0.000000610 -0.000001553 -0.000000271 -0.000001406 -0.000000004 0.000001296 0.000001510 0.000000150 -0.000000816 -0.000001806 -0.000000376 0.000001029 0.000002129 0.000000576 -0.000000464 -0.000000489 0.000001359 0.000000454 0.000000112 -0.000001569 -0.000000578 -0.000000399 0.000002186 0.000000694 0.000001443 -0.000001147 -0.000000169 0.000001370 0.000002464 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-CIBELES2-140 PAULAPLA Optimization difenoconazole_RS CONF59 water EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RS CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF59/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 1.771 1.7671 1.4199 1.4564 1.4166 1.4381 1.3823 1.3964 1.3626 1.4525 1.3437 1.3206 1.3271 1.3628 1.5375 1.5382 1.5313 1.5173 1.0918 1.0879 1.0875 1.0886 1.0942 1.4002 1.4006 1.0923 1.0936 1.0929 1.3922 1.3874 1.0811 1.3919 1.081 1.3919 1.0828 1.0777 1.0788 1.3887 1.3919 1.3941 1.0828 1.3918 1.083 1.3906 1.0823 1.3926 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -17.1042 -134.4621 104.0793 -5.7428 115.8721 -123.1436 34.4935 151.0903 -85.9481 -37.438 -157.8269 81.9646 -20.0557 162.077 116.2448 -66.9241 175.1965 0.6158 -95.3889 24.6784 142.7009 78.1181 -161.8146 -43.7921 -0.9389 -179.9657 -175.1144 5.8588 -0.1107 179.3905 0.8056 179.7839 -0.4277 -179.9197 57.522 -62.2148 178.5206 -57.2648 -177.0016 63.7338 179.0428 59.306 -59.9586 -169.5808 11.0889 -52.1534 128.5163 70.2305 -109.0998 25.9247 142.3982 -92.2355 -92.3865 24.087 149.4532 140.7443 -102.7822 22.584 56.509 175.9907 -64.0013 170.7677 -69.7505 50.2574 -62.3253 57.1565 177.1644 0.7046 -179.6718 -179.9483 -0.3247 179.4529 -0.4721 0.0728 -179.8522 -179.8471 0.3876 0.5053 -179.2599 -0.0095 -179.9804 179.9149 -0.056 -178.2175 -0.428 1.5461 179.3356 178.1089 0.1889 -1.9198 -179.8399 176.7388 -3.278 -0.0503 179.9329 -177.0175 3.2236 -0.2895 179.9515 0.3563 -179.9439 -179.6268 0.073 0.3135 179.9428 -179.9293 -0.2999 179.7152 -0.333 0.0164 179.9682 179.9472 -0.0046 0.3191 -179.6327 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00235 0.00363 0.00417 0.00699 0.00772 0.00927 0.01290 0.01413 0.01592 0.01681 0.01746 0.01751 0.01841 0.01846 0.02103 0.02143 0.02332 0.02417 0.02558 0.02603 0.02680 0.02808 0.02857 0.02984 0.03012 0.03133 0.03545 0.03678 0.03784 0.04205 0.04362 0.04392 0.04447 0.05052 0.05166 0.05677 0.05888 0.06208 0.06818 0.07313 0.08436 0.09151 0.09426 0.10436 0.10539 0.10642 0.10959 0.11032 0.11125 0.11535 0.11700 0.11920 0.11977 0.12055 0.12207 0.12249 0.12328 0.14421 0.14716 0.15333 0.15552 0.16055 0.17449 0.17520 0.17820 0.18074 0.19347 0.19469 0.19527 0.20863 0.21102 0.21654 0.21940 0.22496 0.23443 0.24079 0.24335 0.24855 0.25007 0.25215 0.25562 0.28008 0.29146 0.29353 0.29966 0.30275 0.31312 0.31837 0.33205 0.33446 0.33576 0.33649 0.34182 0.34373 0.34823 0.34891 0.35295 0.35790 0.35984 0.36074 0.36219 0.36254 0.36303 0.36569 0.36813 0.36998 0.37195 0.37633 0.38633 0.39881 0.40950 0.41258 0.42003 0.43477 0.44518 0.45099 0.45799 0.46585 0.46779 0.48518 0.48923 0.51046 0.51964 0.54605 0.55012 Angle between quadratic step and forces= 78.01 degrees. 1 2 0.00034034 0.00000008 0.00000003 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 3.34669 3.33937 2.68330 2.75215 2.67707 2.71769 2.61216 2.63888 2.57495 2.74486 2.53930 2.49561 2.50789 2.57533 2.90536 2.90673 2.89372 2.86728 2.06323 2.05584 2.05499 2.05712 2.06782 2.64608 2.64674 2.06420 2.06659 2.06520 2.63080 2.62182 2.04299 2.63029 2.04275 2.63036 2.04621 2.03658 2.03861 2.62424 2.63028 2.63454 2.04621 2.63006 2.04665 2.62793 2.04521 2.63170 2.04533 1.91179 1.84135 2.07850 2.13299 1.91066 2.23499 1.79114 1.79064 1.84298 1.89263 1.93172 1.91226 1.95158 1.92996 1.78893 1.91075 1.87918 1.99362 1.94167 1.94039 1.96000 1.88851 1.89357 1.89844 1.92138 1.90092 1.79677 1.88457 1.92134 1.98207 1.95241 1.92142 2.16629 2.08241 2.03444 1.92816 1.91451 1.92940 1.89253 1.89927 1.89932 2.13307 2.01344 2.13666 2.13651 2.06584 2.08083 2.07612 2.09756 2.10949 2.08006 2.11399 2.08914 2.14317 2.03687 2.10255 1.92734 2.14282 2.21289 2.00486 2.12470 2.15359 2.06413 2.09785 2.11984 2.08423 2.09077 2.10819 2.08348 2.09393 2.10577 2.07642 2.10063 2.10613 2.07703 2.10010 2.10603 2.07941 2.07843 2.12534 -0.29852 -2.34681 1.81653 -0.10023 2.02235 -2.14926 0.60202 2.63702 -1.50008 -0.65342 -2.75460 1.43055 -0.35004 2.82878 2.02886 -1.16805 3.05776 0.01075 -1.66485 0.43072 2.49060 1.36342 -2.82420 -0.76432 -0.01639 -3.14099 -3.05632 0.10226 -0.00193 3.13096 0.01406 3.13782 -0.00747 -3.14019 1.00395 -1.08585 3.11577 -0.99946 -3.08926 1.11236 3.12489 1.03509 -1.04647 -2.95974 0.19354 -0.91025 2.24303 1.22575 -1.90415 0.45247 2.48532 -1.60981 -1.61245 0.42040 2.60845 2.45645 -1.79389 0.39417 0.98627 3.07162 -1.11703 2.98046 -1.21738 0.87716 -1.08778 0.99757 3.09210 0.01230 -3.13586 -3.14069 -0.00567 3.13204 -0.00824 0.00127 -3.13901 -3.13892 0.00677 0.00882 -3.12868 -0.00017 -3.14125 3.14011 -0.00098 -3.11048 -0.00747 0.02698 3.13000 3.10859 0.00330 -0.03351 -3.13880 3.08467 -0.05721 -0.00088 3.14042 -3.08954 0.05626 -0.00505 3.14075 0.00622 -3.14061 -3.13508 0.00127 0.00547 3.14059 -3.14036 -0.00523 3.13662 -0.00581 0.00029 3.14104 3.14067 -0.00008 0.00557 -3.13518 0.00000 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0.00003 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00004 0.00005 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00014 0.00013 0.00013 -0.00020 -0.00021 -0.00021 -0.00002 0.00002 0.00001 -0.00011 -0.00012 -0.00012 -0.00035 -0.00030 0.00066 0.00060 0.00006 0.00001 0.00014 0.00019 0.00018 0.00020 0.00025 0.00024 -0.00001 -0.00001 -0.00007 -0.00007 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00004 -0.00003 0.00001 -0.00004 -0.00003 -0.00003 -0.00007 -0.00005 -0.00008 -0.00006 -0.00009 0.00018 0.00018 0.00020 0.00016 0.00016 0.00018 0.00016 0.00016 0.00018 -0.00010 -0.00011 -0.00012 -0.00011 -0.00011 -0.00012 -0.00009 -0.00010 -0.00011 -0.00001 -0.00003 0.00002 -0.00000 0.00003 0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00000 -0.00001 0.00002 0.00000 0.00005 -0.00001 0.00003 -0.00003 -0.00005 0.00000 -0.00004 0.00002 -0.00006 -0.00005 0.00000 0.00002 0.00006 0.00005 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00001 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0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00014 0.00013 0.00013 -0.00020 -0.00021 -0.00021 -0.00002 0.00002 0.00001 -0.00011 -0.00012 -0.00012 -0.00035 -0.00030 0.00066 0.00060 0.00006 0.00001 0.00014 0.00019 0.00018 0.00020 0.00025 0.00024 -0.00001 -0.00001 -0.00007 -0.00007 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00004 -0.00003 0.00001 -0.00004 -0.00003 -0.00003 -0.00007 -0.00005 -0.00008 -0.00006 -0.00009 0.00018 0.00018 0.00020 0.00016 0.00016 0.00018 0.00016 0.00016 0.00018 -0.00010 -0.00011 -0.00012 -0.00011 -0.00011 -0.00012 -0.00009 -0.00010 -0.00011 -0.00001 -0.00003 0.00002 -0.00000 0.00003 0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00000 -0.00001 0.00002 0.00000 0.00005 -0.00001 0.00003 -0.00003 -0.00005 0.00000 -0.00004 0.00002 -0.00006 -0.00005 0.00000 0.00002 0.00006 0.00005 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 3.34672 3.33940 2.68333 2.75216 2.67707 2.71771 2.61217 2.63887 2.57495 2.74486 2.53929 2.49561 2.50789 2.57533 2.90538 2.90673 2.89370 2.86729 2.06323 2.05584 2.05499 2.05712 2.06782 2.64608 2.64675 2.06420 2.06659 2.06519 2.63080 2.62182 2.04299 2.63028 2.04275 2.63035 2.04621 2.03658 2.03861 2.62425 2.63028 2.63454 2.04621 2.63006 2.04665 2.62793 2.04521 2.63170 2.04533 1.91179 1.84133 2.07854 2.13301 1.91067 2.23498 1.79114 1.79063 1.84298 1.89266 1.93170 1.91225 1.95159 1.92996 1.78891 1.91079 1.87916 1.99360 1.94169 1.94038 1.96002 1.88853 1.89354 1.89846 1.92135 1.90092 1.79674 1.88457 1.92134 1.98209 1.95242 1.92142 2.16630 2.08240 2.03443 1.92816 1.91450 1.92941 1.89253 1.89927 1.89931 2.13307 2.01342 2.13667 2.13652 2.06584 2.08083 2.07612 2.09756 2.10949 2.08006 2.11399 2.08914 2.14317 2.03687 2.10255 1.92734 2.14282 2.21288 2.00487 2.12470 2.15358 2.06409 2.09789 2.11984 2.08423 2.09077 2.10818 2.08348 2.09394 2.10576 2.07641 2.10062 2.10614 2.07704 2.10010 2.10603 2.07941 2.07843 2.12535 -0.29839 -2.34667 1.81665 -0.10043 2.02214 -2.14947 0.60201 2.63704 -1.50006 -0.65353 -2.75472 1.43043 -0.35039 2.82848 2.02952 -1.16745 3.05781 0.01076 -1.66471 0.43091 2.49078 1.36361 -2.82395 -0.76408 -0.01640 -3.14101 -3.05639 0.10219 -0.00193 3.13095 0.01407 3.13783 -0.00747 -3.14020 1.00397 -1.08589 3.11575 -0.99945 -3.08930 1.11233 3.12489 1.03504 -1.04651 -2.95978 0.19347 -0.91030 2.24295 1.22570 -1.90424 0.45265 2.48550 -1.60961 -1.61229 0.42055 2.60863 2.45661 -1.79373 0.39435 0.98616 3.07151 -1.11715 2.98035 -1.21749 0.87703 -1.08787 0.99747 3.09199 0.01229 -3.13590 -3.14067 -0.00567 3.13207 -0.00823 0.00127 -3.13903 -3.13894 0.00677 0.00883 -3.12865 -0.00017 -3.14126 3.14012 -0.00097 -3.11043 -0.00748 0.02701 3.12997 3.10853 0.00330 -0.03355 -3.13878 3.08461 -0.05726 -0.00087 3.14044 -3.08948 0.05632 -0.00506 3.14073 0.00622 -3.14061 -3.13509 0.00127 0.00548 3.14059 -3.14034 -0.00523 3.13662 -0.00581 0.00028 3.14104 3.14066 -0.00009 0.00558 -3.13518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001731 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.792455e-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 1.771 1.7671 1.4199 1.4564 1.4166 1.4381 1.3823 1.3964 1.3626 1.4525 1.3437 1.3206 1.3271 1.3628 1.5375 1.5382 1.5313 1.5173 1.0918 1.0879 1.0875 1.0886 1.0942 1.4002 1.4006 1.0923 1.0936 1.0929 1.3922 1.3874 1.0811 1.3919 1.081 1.3919 1.0828 1.0777 1.0788 1.3887 1.3919 1.3941 1.0828 1.3918 1.083 1.3906 1.0823 1.3926 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.5377 105.5015 119.0892 122.2115 109.473 128.0556 102.6249 102.596 105.5949 108.4397 110.6795 109.5646 111.8174 110.5784 102.4981 109.4781 107.6692 114.2259 111.2493 111.1761 112.2994 108.2038 108.4936 108.7724 110.0868 108.9149 102.9472 107.9779 110.085 113.5645 111.865 110.0892 124.1191 119.3131 116.5647 110.4752 109.6934 110.5463 108.4337 108.82 108.823 122.2158 115.3614 122.4218 122.4132 118.3639 119.2229 118.9532 120.1814 120.865 119.1784 121.1225 119.6991 122.7945 116.7039 120.467 110.4283 122.7745 126.7891 114.87 121.7365 123.3915 118.266 120.1977 121.4581 119.4173 119.7926 120.7901 119.3745 119.9731 120.652 118.97 120.357 120.6723 119.0053 120.3268 120.6668 119.1413 119.0855 121.7732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -17.1042 -134.4621 104.0793 -5.7428 115.8721 -123.1436 34.4935 151.0903 -85.9481 -37.438 -157.8269 81.9646 -20.0557 162.077 116.2448 -66.9241 175.1965 0.6158 -95.3889 24.6784 142.7009 78.1181 -161.8146 -43.7921 -0.9389 -179.9657 -175.1144 5.8588 -0.1107 179.3905 0.8056 179.7839 -0.4277 -179.9197 57.522 -62.2148 178.5206 -57.2648 -177.0016 63.7338 179.0428 59.306 -59.9586 -169.5808 11.0889 -52.1534 128.5163 70.2305 -109.0998 25.9247 142.3982 -92.2355 -92.3865 24.087 149.4532 140.7443 -102.7822 22.584 56.509 175.9907 -64.0013 170.7677 -69.7505 50.2574 -62.3253 57.1565 177.1644 0.7046 -179.6718 -179.9483 -0.3247 179.4529 -0.4721 0.0728 -179.8522 -179.8471 0.3876 0.5053 -179.2599 -0.0095 -179.9804 179.9149 -0.056 -178.2175 -0.428 1.5461 179.3356 178.1089 0.1889 -1.9198 -179.8399 176.7388 -3.278 -0.0503 179.9329 -177.0175 3.2236 -0.2895 179.9515 0.3563 -179.9439 -179.6268 0.073 0.3135 179.9428 -179.9293 -0.2999 179.7152 -0.333 0.0164 179.9682 179.9472 -0.0046 0.3191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2689.5866939150 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 -0.0526021555 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.953361 0.000000 4.607524 11.370553 0.000000 3.084673 10.696471 2.259353 0.000000 5.113051 5.912034 6.322247 6.427528 0.000000 4.506649 11.872467 2.848957 2.866479 7.881493 0.000000 5.790474 12.897017 3.170958 3.919461 8.648041 1.362604 0.000000 6.081210 13.771137 4.444868 4.132399 9.956021 2.193567 2.261655 0.000000 3.215087 10.306213 1.419944 1.416645 5.733582 2.483609 3.360135 4.336756 0.000000 5.172424 12.116004 1.456374 2.323775 6.997635 3.691181 4.014506 4.722857 2.349561 0.000000 3.433011 10.502925 2.400220 2.414404 6.456449 1.452518 2.465059 3.604414 1.537452 3.541650 0.000000 4.186553 11.370510 2.330475 1.438142 6.680234 3.903319 4.662555 4.884894 2.272476 1.531291 3.591278 0.000000 2.782291 8.946634 2.434097 2.447970 4.197459 3.829184 4.685382 5.811918 1.538175 3.304408 2.528280 3.051165 0.000000 6.237054 13.512100 2.428354 3.189301 8.480025 3.715881 3.695839 4.054654 3.383404 1.517301 4.132198 2.560044 4.631395 0.000000 1.770994 7.751129 3.757471 3.053798 3.685812 4.588551 5.645490 6.506410 2.596707 4.481709 3.238713 3.833506 1.400244 5.792023 0.000000 4.048914 9.035080 2.738512 3.575778 3.635348 4.753866 5.319029 6.768907 2.537150 3.601919 3.514942 3.759088 1.400597 4.994518 2.382533 0.000000 2.680785 6.549424 4.870205 4.379580 2.435626 5.910066 6.900280 7.881133 3.879709 5.571801 4.508257 4.963955 2.447262 6.975017 1.392160 2.774100 0.000000 4.540060 8.049267 4.119299 4.760329 2.361663 6.035447 6.625938 8.096997 3.834967 4.878972 4.707675 4.904052 2.443308 6.315403 2.771665 1.387406 2.416504 0.000000 3.990038 6.733698 5.004045 5.078618 1.382295 6.520305 7.314148 8.579964 4.354199 5.727684 5.106544 5.408851 2.816953 7.190283 2.398239 2.396946 1.391887 1.391924 0.000000 4.756237 12.466718 3.728451 3.054722 8.767509 1.343738 2.209770 1.327118 3.275195 4.158050 2.514304 4.067898 4.673102 3.922050 5.243504 5.756620 6.619399 7.033452 7.397050 0.000000 6.541527 13.948130 4.091865 4.487328 9.820846 2.094598 1.320618 1.362807 4.295163 4.580827 3.494352 5.138353 5.740965 3.867832 6.636365 6.470246 7.955913 7.810143 8.463892 2.099359 0.000000 5.297613 4.516910 7.368698 7.189195 1.396438 8.585755 9.454442 10.642968 6.586905 8.079736 7.141079 7.601800 5.067935 9.547009 4.228890 4.778139 2.846120 3.625082 2.395345 9.395523 10.605180 0.000000 5.934628 4.024772 8.316203 7.916537 2.390646 9.601456 10.545477 11.575105 7.510006 8.855844 8.182478 8.221934 6.011545 10.347750 5.071800 5.792325 3.699354 4.654609 3.419560 10.302117 11.640906 1.388688 0.000000 5.408788 4.023707 7.729760 7.572025 2.417159 8.557189 9.405540 10.644515 6.857871 8.626982 7.115526 8.200977 5.415721 10.024451 4.526282 5.247863 3.275091 4.229547 3.071180 9.401203 10.577333 1.391883 2.425540 0.000000 6.609468 2.729461 9.481737 8.924116 3.667240 10.515328 11.514776 12.458178 8.567090 10.058867 9.103719 9.341598 7.106631 11.528392 6.027810 7.019587 4.690287 5.930266 4.634497 11.157883 12.589309 2.402893 1.394137 2.799961 0.000000 6.133446 2.730335 8.965445 8.612976 3.682766 9.562880 10.472632 11.590136 7.994442 9.852263 8.149846 9.317321 6.603644 11.233000 5.569423 6.572261 4.357065 5.598845 4.379404 10.323298 11.604610 2.403077 2.799436 1.391766 2.431633 0.000000 6.681857 1.767117 9.752260 9.221358 4.145061 10.479191 11.462695 12.447363 8.763239 10.491115 9.070025 9.822123 7.343630 11.914991 6.222943 7.333222 4.942853 6.303046 4.999301 11.149858 12.554138 2.749794 2.399078 2.399186 1.390643 1.392633 0.000000 5.793139 12.218082 2.068414 3.204311 6.813405 4.679664 4.892991 5.768761 3.084598 1.091815 4.385164 2.179171 3.642791 2.165899 4.847184 3.550575 5.736436 4.673973 5.654974 5.236180 5.520197 8.001654 8.733491 8.671130 10.008533 9.949365 10.539500 0.000000 4.068867 10.433584 2.653677 3.341807 6.275995 2.068971 2.564330 4.236187 2.150303 4.025460 1.087901 4.354682 2.741628 4.636602 3.544604 3.367223 4.615944 4.472687 4.992739 3.336658 3.804331 6.997273 8.157803 6.865348 9.091231 7.943731 8.976841 4.709150 0.000000 2.716500 9.852020 3.343362 2.703336 6.367950 2.072299 3.264017 3.973411 2.166731 4.362051 1.087453 4.073441 2.766669 5.010192 2.976869 3.950230 4.220275 4.959423 5.061135 2.739054 4.129885 6.853019 7.847558 6.720513 8.641036 7.623146 8.521961 5.214561 1.770051 0.000000 4.752612 12.106856 3.235943 2.054184 7.633169 4.343728 5.091056 4.846214 3.191848 2.205150 4.311467 1.088583 4.073339 2.663214 4.708522 4.842789 5.848257 5.956897 6.387757 4.178091 5.302940 8.497478 9.025156 9.116710 10.099984 10.176031 10.613321 2.839070 5.178901 4.714889 0.000000 4.092194 10.726880 2.871598 2.084819 5.959234 4.765284 5.568394 5.929636 2.708265 2.188673 4.179694 1.094245 2.908069 3.453550 3.521027 3.440977 4.428385 4.363672 4.783795 5.025622 6.158163 6.896282 7.407181 7.637415 8.560789 8.755722 9.154844 2.368216 4.848075 4.556244 1.789046 0.000000 6.940253 14.007368 2.658963 4.006569 8.810334 3.951881 3.558663 4.310028 3.864162 2.157520 4.430657 3.493947 5.064919 1.092326 6.340755 5.220609 7.475110 6.533984 7.548313 4.360429 3.779287 9.937651 10.825469 10.363483 12.036437 11.616646 12.379049 2.525362 4.705510 5.423280 3.733461 4.302718 0.000000 6.891925 14.150621 3.374845 3.821459 9.089229 4.702052 4.715219 4.756811 4.260939 2.148597 5.129434 2.887203 5.408517 1.093590 6.498739 5.737756 7.637338 6.989277 7.843522 4.715759 4.715815 10.172561 10.871876 10.754056 12.069274 11.957584 12.551755 2.481744 5.693316 5.939429 2.656719 3.662508 1.773294 0.000000 5.958829 13.544970 2.719534 2.961406 8.831580 3.040402 3.107748 3.023672 3.323892 2.158811 3.752021 2.750787 4.761923 1.092854 5.799869 5.380818 7.090559 6.743319 7.488680 2.979570 3.044565 9.792958 10.611533 10.164314 11.715418 11.305114 12.015522 3.071331 4.394987 4.536644 2.690337 3.804691 1.776994 1.778055 0.000000 4.916240 10.043648 2.315827 3.806191 4.494887 4.689936 4.996376 6.609419 2.695623 3.180910 3.666224 3.771533 2.137555 4.461178 3.363041 1.081102 3.855198 2.135001 3.374657 5.760857 6.141855 5.720171 6.740848 6.184164 8.003077 7.535248 8.328207 2.979194 3.411845 4.351844 4.843463 3.604909 4.504829 5.217005 4.984524 0.000000 2.775251 5.663048 5.843520 5.073259 2.705429 6.619591 7.696571 8.514184 4.744993 6.493072 5.248235 5.726234 3.419868 7.869842 2.149361 3.854999 1.080976 3.400121 2.156300 7.212790 8.701035 2.568100 3.189133 2.903105 3.950659 3.716772 4.153728 6.700921 5.416274 4.773114 6.512393 5.167531 8.431732 8.500048 7.913151 4.936099 0.000000 5.622371 8.407775 4.723290 5.664377 2.566754 6.831048 7.269796 8.882100 4.693594 5.430847 5.561927 5.650451 3.424559 6.827732 3.854456 2.156468 3.394031 1.082810 2.145551 7.892507 8.478429 3.925464 4.918139 4.581391 6.229080 5.964205 6.648603 5.043643 5.207934 5.911302 6.702069 5.084222 6.923218 7.463269 7.372496 2.474936 4.291229 0.000000 4.175595 12.001406 4.165862 2.863071 8.631726 2.129546 3.235833 2.153085 3.419561 4.465279 2.834402 3.988307 4.667699 4.414177 4.981144 5.905420 6.347863 7.101883 7.283239 1.077711 3.156145 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8.249725 6.500786 7.969993 5.022045 9.587092 4.298167 4.815944 3.239895 3.908862 2.980234 8.860025 9.894853 2.148615 3.401390 1.083039 3.882896 2.155675 3.388409 8.335622 6.124115 6.155382 8.932826 7.519789 9.841621 10.390749 9.704202 5.682865 3.131968 4.261025 8.738371 10.779745 4.285022 0.000000 7.314274 2.869416 10.288046 9.619608 4.541504 11.369680 12.406269 13.254288 9.373066 10.762236 9.979771 9.964682 7.933985 12.237105 6.834105 7.870269 5.531096 6.790038 5.511652 11.946681 13.445583 3.387595 2.154075 3.882221 1.082277 3.410804 2.154241 10.683574 10.031351 9.503267 10.659104 9.130340 12.793651 12.712115 12.436810 8.848748 4.754886 7.067462 11.474291 14.444602 2.495392 4.965171 0.000000 6.544103 2.870000 9.436484 9.107797 4.564155 9.772842 10.651120 11.782983 8.433948 10.421571 8.398710 9.927800 7.126720 11.744126 6.110847 7.156373 5.028855 6.273848 5.131019 10.539999 11.777900 3.388221 3.881758 2.151675 3.410512 1.082343 2.156034 10.587868 8.129836 7.815658 10.789960 9.454920 12.090428 12.527116 11.749245 8.091257 4.412120 6.651430 10.255352 12.706188 4.964440 2.490438 4.302130 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397657 0.0638817 0.0604193 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= 1.34D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.63D-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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96758799846 -2044.96758800 1 2.038169837489e+03 -1.018694930855e+04 3.414268803057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13687 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.29D+02 7.72D+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= 5.19D+01 9.09D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 3.77D-01 4.46D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.15D-03 3.03D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.12D-06 2.19D-04. 126 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.65D-08 9.96D-06. 57 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.34D-11 2.91D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.75D-14 9.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 846 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 389.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 472.266 20.126 363.049 -22.024 -25.443 332.586 472.070 20.961 395.387 -24.974 -34.353 364.463 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81184.900S Thu Jul 15 17:36:06 2021 -1.23724003e+00 1.64689701e+00 5.17064203e-01 4.72266445e+02 2.01263759e+01 3.63048776e+02 -2.20244308e+01 -2.54427020e+01 3.32585537e+02 -5.1306 -0.0011 -0.0003 0.0009 3.9628 7.9703 17.5225 23.7835 30.8244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6047 22.9205 30.7318 37.6876 48.9184 63.3822 75.3536 82.8515 100.3426 115.4184 133.2902 148.4167 169.2136 183.9334 207.0126 255.1955 269.2788 276.6893 284.4994 298.9916 309.3863 333.7715 373.8526 384.5987 391.7038 401.5825 427.1621 432.6590 438.0605 459.4727 473.5225 516.9274 538.6221 594.6440 620.2468 640.7478 645.0293 661.3387 675.2460 689.0183 703.2445 718.9594 735.0140 735.5242 749.3158 809.1075 825.9141 827.9336 835.7701 842.4151 864.9022 877.1511 878.7718 887.2404 905.9787 911.8901 913.1686 941.0047 954.6899 965.5293 981.7876 983.5101 989.6975 1013.0599 1023.8454 1025.8532 1063.9417 1066.5764 1069.2581 1086.7169 1114.4231 1123.2322 1126.1267 1158.7312 1161.5940 1182.9572 1194.1924 1204.4293 1209.4427 1226.1763 1237.7341 1256.1159 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RS CONF59 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 2689.5866939150 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 -0.0526021555 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.953361 0.000000 4.607524 11.370553 0.000000 3.084673 10.696471 2.259353 0.000000 5.113051 5.912034 6.322247 6.427528 0.000000 4.506649 11.872467 2.848957 2.866479 7.881493 0.000000 5.790474 12.897017 3.170958 3.919461 8.648041 1.362604 0.000000 6.081210 13.771137 4.444868 4.132399 9.956021 2.193567 2.261655 0.000000 3.215087 10.306213 1.419944 1.416645 5.733582 2.483609 3.360135 4.336756 0.000000 5.172424 12.116004 1.456374 2.323775 6.997635 3.691181 4.014506 4.722857 2.349561 0.000000 3.433011 10.502925 2.400220 2.414404 6.456449 1.452518 2.465059 3.604414 1.537452 3.541650 0.000000 4.186553 11.370510 2.330475 1.438142 6.680234 3.903319 4.662555 4.884894 2.272476 1.531291 3.591278 0.000000 2.782291 8.946634 2.434097 2.447970 4.197459 3.829184 4.685382 5.811918 1.538175 3.304408 2.528280 3.051165 0.000000 6.237054 13.512100 2.428354 3.189301 8.480025 3.715881 3.695839 4.054654 3.383404 1.517301 4.132198 2.560044 4.631395 0.000000 1.770994 7.751129 3.757471 3.053798 3.685812 4.588551 5.645490 6.506410 2.596707 4.481709 3.238713 3.833506 1.400244 5.792023 0.000000 4.048914 9.035080 2.738512 3.575778 3.635348 4.753866 5.319029 6.768907 2.537150 3.601919 3.514942 3.759088 1.400597 4.994518 2.382533 0.000000 2.680785 6.549424 4.870205 4.379580 2.435626 5.910066 6.900280 7.881133 3.879709 5.571801 4.508257 4.963955 2.447262 6.975017 1.392160 2.774100 0.000000 4.540060 8.049267 4.119299 4.760329 2.361663 6.035447 6.625938 8.096997 3.834967 4.878972 4.707675 4.904052 2.443308 6.315403 2.771665 1.387406 2.416504 0.000000 3.990038 6.733698 5.004045 5.078618 1.382295 6.520305 7.314148 8.579964 4.354199 5.727684 5.106544 5.408851 2.816953 7.190283 2.398239 2.396946 1.391887 1.391924 0.000000 4.756237 12.466718 3.728451 3.054722 8.767509 1.343738 2.209770 1.327118 3.275195 4.158050 2.514304 4.067898 4.673102 3.922050 5.243504 5.756620 6.619399 7.033452 7.397050 0.000000 6.541527 13.948130 4.091865 4.487328 9.820846 2.094598 1.320618 1.362807 4.295163 4.580827 3.494352 5.138353 5.740965 3.867832 6.636365 6.470246 7.955913 7.810143 8.463892 2.099359 0.000000 5.297613 4.516910 7.368698 7.189195 1.396438 8.585755 9.454442 10.642968 6.586905 8.079736 7.141079 7.601800 5.067935 9.547009 4.228890 4.778139 2.846120 3.625082 2.395345 9.395523 10.605180 0.000000 5.934628 4.024772 8.316203 7.916537 2.390646 9.601456 10.545477 11.575105 7.510006 8.855844 8.182478 8.221934 6.011545 10.347750 5.071800 5.792325 3.699354 4.654609 3.419560 10.302117 11.640906 1.388688 0.000000 5.408788 4.023707 7.729760 7.572025 2.417159 8.557189 9.405540 10.644515 6.857871 8.626982 7.115526 8.200977 5.415721 10.024451 4.526282 5.247863 3.275091 4.229547 3.071180 9.401203 10.577333 1.391883 2.425540 0.000000 6.609468 2.729461 9.481737 8.924116 3.667240 10.515328 11.514776 12.458178 8.567090 10.058867 9.103719 9.341598 7.106631 11.528392 6.027810 7.019587 4.690287 5.930266 4.634497 11.157883 12.589309 2.402893 1.394137 2.799961 0.000000 6.133446 2.730335 8.965445 8.612976 3.682766 9.562880 10.472632 11.590136 7.994442 9.852263 8.149846 9.317321 6.603644 11.233000 5.569423 6.572261 4.357065 5.598845 4.379404 10.323298 11.604610 2.403077 2.799436 1.391766 2.431633 0.000000 6.681857 1.767117 9.752260 9.221358 4.145061 10.479191 11.462695 12.447363 8.763239 10.491115 9.070025 9.822123 7.343630 11.914991 6.222943 7.333222 4.942853 6.303046 4.999301 11.149858 12.554138 2.749794 2.399078 2.399186 1.390643 1.392633 0.000000 5.793139 12.218082 2.068414 3.204311 6.813405 4.679664 4.892991 5.768761 3.084598 1.091815 4.385164 2.179171 3.642791 2.165899 4.847184 3.550575 5.736436 4.673973 5.654974 5.236180 5.520197 8.001654 8.733491 8.671130 10.008533 9.949365 10.539500 0.000000 4.068867 10.433584 2.653677 3.341807 6.275995 2.068971 2.564330 4.236187 2.150303 4.025460 1.087901 4.354682 2.741628 4.636602 3.544604 3.367223 4.615944 4.472687 4.992739 3.336658 3.804331 6.997273 8.157803 6.865348 9.091231 7.943731 8.976841 4.709150 0.000000 2.716500 9.852020 3.343362 2.703336 6.367950 2.072299 3.264017 3.973411 2.166731 4.362051 1.087453 4.073441 2.766669 5.010192 2.976869 3.950230 4.220275 4.959423 5.061135 2.739054 4.129885 6.853019 7.847558 6.720513 8.641036 7.623146 8.521961 5.214561 1.770051 0.000000 4.752612 12.106856 3.235943 2.054184 7.633169 4.343728 5.091056 4.846214 3.191848 2.205150 4.311467 1.088583 4.073339 2.663214 4.708522 4.842789 5.848257 5.956897 6.387757 4.178091 5.302940 8.497478 9.025156 9.116710 10.099984 10.176031 10.613321 2.839070 5.178901 4.714889 0.000000 4.092194 10.726880 2.871598 2.084819 5.959234 4.765284 5.568394 5.929636 2.708265 2.188673 4.179694 1.094245 2.908069 3.453550 3.521027 3.440977 4.428385 4.363672 4.783795 5.025622 6.158163 6.896282 7.407181 7.637415 8.560789 8.755722 9.154844 2.368216 4.848075 4.556244 1.789046 0.000000 6.940253 14.007368 2.658963 4.006569 8.810334 3.951881 3.558663 4.310028 3.864162 2.157520 4.430657 3.493947 5.064919 1.092326 6.340755 5.220609 7.475110 6.533984 7.548313 4.360429 3.779287 9.937651 10.825469 10.363483 12.036437 11.616646 12.379049 2.525362 4.705510 5.423280 3.733461 4.302718 0.000000 6.891925 14.150621 3.374845 3.821459 9.089229 4.702052 4.715219 4.756811 4.260939 2.148597 5.129434 2.887203 5.408517 1.093590 6.498739 5.737756 7.637338 6.989277 7.843522 4.715759 4.715815 10.172561 10.871876 10.754056 12.069274 11.957584 12.551755 2.481744 5.693316 5.939429 2.656719 3.662508 1.773294 0.000000 5.958829 13.544970 2.719534 2.961406 8.831580 3.040402 3.107748 3.023672 3.323892 2.158811 3.752021 2.750787 4.761923 1.092854 5.799869 5.380818 7.090559 6.743319 7.488680 2.979570 3.044565 9.792958 10.611533 10.164314 11.715418 11.305114 12.015522 3.071331 4.394987 4.536644 2.690337 3.804691 1.776994 1.778055 0.000000 4.916240 10.043648 2.315827 3.806191 4.494887 4.689936 4.996376 6.609419 2.695623 3.180910 3.666224 3.771533 2.137555 4.461178 3.363041 1.081102 3.855198 2.135001 3.374657 5.760857 6.141855 5.720171 6.740848 6.184164 8.003077 7.535248 8.328207 2.979194 3.411845 4.351844 4.843463 3.604909 4.504829 5.217005 4.984524 0.000000 2.775251 5.663048 5.843520 5.073259 2.705429 6.619591 7.696571 8.514184 4.744993 6.493072 5.248235 5.726234 3.419868 7.869842 2.149361 3.854999 1.080976 3.400121 2.156300 7.212790 8.701035 2.568100 3.189133 2.903105 3.950659 3.716772 4.153728 6.700921 5.416274 4.773114 6.512393 5.167531 8.431732 8.500048 7.913151 4.936099 0.000000 5.622371 8.407775 4.723290 5.664377 2.566754 6.831048 7.269796 8.882100 4.693594 5.430847 5.561927 5.650451 3.424559 6.827732 3.854456 2.156468 3.394031 1.082810 2.145551 7.892507 8.478429 3.925464 4.918139 4.581391 6.229080 5.964205 6.648603 5.043643 5.207934 5.911302 6.702069 5.084222 6.923218 7.463269 7.372496 2.474936 4.291229 0.000000 4.175595 12.001406 4.165862 2.863071 8.631726 2.129546 3.235833 2.153085 3.419561 4.465279 2.834402 3.988307 4.667699 4.414177 4.981144 5.905420 6.347863 7.101883 7.283239 1.077711 3.156145 9.151977 9.956671 9.180731 10.741516 10.017876 10.752771 5.545051 3.813254 2.707332 3.987045 4.857141 5.044851 5.085933 3.493239 6.080520 6.814792 8.042093 0.000000 7.610750 14.940974 4.839997 5.466324 10.706608 3.134909 2.099191 2.153897 5.238356 5.250977 4.482890 5.975088 6.671016 4.330202 7.637240 7.281525 8.935097 8.622810 9.364155 3.141043 1.078787 11.536766 12.601358 11.500997 13.574462 12.551439 13.532861 6.101114 4.656348 5.162727 6.093502 7.006268 4.027864 5.087346 3.601266 6.839877 9.712960 9.213508 4.169294 0.000000 6.190977 4.888301 8.288118 7.883318 2.604949 9.814464 10.751602 11.732072 7.577151 8.665020 8.429620 8.005352 6.100796 10.173347 5.262906 5.812595 3.962941 4.683040 3.586119 10.479062 11.815348 2.143637 1.082809 3.400438 2.159071 3.882100 3.388744 8.447358 8.471896 8.176770 8.764317 7.098497 10.681764 10.602580 10.513477 6.706512 3.587583 4.877550 10.126429 12.767165 0.000000 5.274475 4.885846 7.218602 7.263678 2.649693 7.928922 8.687044 10.058161 6.395079 8.249725 6.500786 7.969993 5.022045 9.587092 4.298167 4.815944 3.239895 3.908862 2.980234 8.860025 9.894853 2.148615 3.401390 1.083039 3.882896 2.155675 3.388409 8.335622 6.124115 6.155382 8.932826 7.519789 9.841621 10.390749 9.704202 5.682865 3.131968 4.261025 8.738371 10.779745 4.285022 0.000000 7.314274 2.869416 10.288046 9.619608 4.541504 11.369680 12.406269 13.254288 9.373066 10.762236 9.979771 9.964682 7.933985 12.237105 6.834105 7.870269 5.531096 6.790038 5.511652 11.946681 13.445583 3.387595 2.154075 3.882221 1.082277 3.410804 2.154241 10.683574 10.031351 9.503267 10.659104 9.130340 12.793651 12.712115 12.436810 8.848748 4.754886 7.067462 11.474291 14.444602 2.495392 4.965171 0.000000 6.544103 2.870000 9.436484 9.107797 4.564155 9.772842 10.651120 11.782983 8.433948 10.421571 8.398710 9.927800 7.126720 11.744126 6.110847 7.156373 5.028855 6.273848 5.131019 10.539999 11.777900 3.388221 3.881758 2.151675 3.410512 1.082343 2.156034 10.587868 8.129836 7.815658 10.789960 9.454920 12.090428 12.527116 11.749245 8.091257 4.412120 6.651430 10.255352 12.706188 4.964440 2.490438 4.302130 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397657 0.0638817 0.0604193 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= 1.34D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.63D-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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96758799856 -2044.96758800 1 2.038169837787e+03 -1.018694930829e+04 3.414268802497e+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. PT689.400S Thu Jul 15 17:36:53 2021 GINC-CIBELES2-140 PAULAPLA 15-Jul-2021 0 Wavefunction difenoconazole_RS CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.967588 RMSD=6.288e-09 Dipole=-0.7916464,1.7263391,-0.950491 Quadrupole=-13.5291862,10.2100091,3.319177,18.95396,-6.3983996,0.7390028 PG=C01 [X(C19H17Cl2N3O3)] 0 0.1903635783 0.004647086 2.0798177243 0 -7.6204760769 1.0463433157 1.0020388808 0 3.4531168022 -0.3785464262 -1.1507988452 0 3.0503165568 0.3065856343 0.9641526904 0 -2.5401665157 1.4487832118 -1.9947330191 0 3.7154308845 -2.474265726 0.7611914256 0 4.5184076313 -3.1709279225 -0.091205573 0 5.5601036827 -2.843286615 1.8893508074 0 2.5143754259 -0.4738253848 -0.0897018655 0 4.3389704298 0.7535841941 -0.917200984 0 2.4267167675 -1.943999734 0.3515048555 0 3.7242049035 1.4045968195 0.3250144427 0 1.1351098978 0.0395907107 -0.5369312634 0 5.7579216443 0.2535362413 -0.7203952722 0 0.0625939835 0.269562711 0.3334172755 0 0.9037637016 0.288924652 -1.8956006776 0 -1.1741592708 0.7288346116 -0.1111271524 0 -0.3183639989 0.7420404926 -2.3709795208 0 -1.3581254388 0.9592163322 -1.4714327028 0 4.3584388561 -2.2811843013 1.9251894937 0 5.6058662246 -3.3669623674 0.632007641 0 -3.7131905379 1.3339728594 -1.2458196395 0 -4.3427427836 2.4987805237 -0.8270803211 0 -4.2613699431 0.0801696513 -0.9912329297 0 -5.5511963194 2.4139646748 -0.1371063032 0 -5.4639675813 -0.0108623484 -0.2966209383 0 -6.0927408892 1.1594067996 0.1211611694 0 4.2699065527 1.4129200308 -1.7847074585 0 2.0643249762 -2.5392214131 -0.4839069747 0 1.732654487 -2.0437402431 1.1826988403 0 4.4630887548 1.7966989329 1.0216630876 0 3.0042298641 2.1854566454 0.0618284309 0 6.0768322033 -0.3394465218 -1.5805367299 0 6.4372394365 1.1041383101 -0.615787581 0 5.8256267982 -0.3644049365 0.178434544 0 1.7114136149 0.1186794162 -2.5938128088 0 -1.9738749425 0.9055211329 0.5943837152 0 -0.4743787068 0.9277746488 -3.4262703302 0 3.9176996328 -1.7524628663 2.7544439919 0 6.4542313305 -3.9097520467 0.2454355267 0 -3.8916130485 3.4601108439 -1.0387443419 0 -3.7502003232 -0.8126902996 -1.3295810726 0 -6.0553535958 3.3120415567 0.1954701266 0 -5.9044963343 -0.9778857391 -0.0910336784 Gaussian 16 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RS CONF59 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 2689.5866939150 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 -0.0526021555 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.953361 0.000000 4.607524 11.370553 0.000000 3.084673 10.696471 2.259353 0.000000 5.113051 5.912034 6.322247 6.427528 0.000000 4.506649 11.872467 2.848957 2.866479 7.881493 0.000000 5.790474 12.897017 3.170958 3.919461 8.648041 1.362604 0.000000 6.081210 13.771137 4.444868 4.132399 9.956021 2.193567 2.261655 0.000000 3.215087 10.306213 1.419944 1.416645 5.733582 2.483609 3.360135 4.336756 0.000000 5.172424 12.116004 1.456374 2.323775 6.997635 3.691181 4.014506 4.722857 2.349561 0.000000 3.433011 10.502925 2.400220 2.414404 6.456449 1.452518 2.465059 3.604414 1.537452 3.541650 0.000000 4.186553 11.370510 2.330475 1.438142 6.680234 3.903319 4.662555 4.884894 2.272476 1.531291 3.591278 0.000000 2.782291 8.946634 2.434097 2.447970 4.197459 3.829184 4.685382 5.811918 1.538175 3.304408 2.528280 3.051165 0.000000 6.237054 13.512100 2.428354 3.189301 8.480025 3.715881 3.695839 4.054654 3.383404 1.517301 4.132198 2.560044 4.631395 0.000000 1.770994 7.751129 3.757471 3.053798 3.685812 4.588551 5.645490 6.506410 2.596707 4.481709 3.238713 3.833506 1.400244 5.792023 0.000000 4.048914 9.035080 2.738512 3.575778 3.635348 4.753866 5.319029 6.768907 2.537150 3.601919 3.514942 3.759088 1.400597 4.994518 2.382533 0.000000 2.680785 6.549424 4.870205 4.379580 2.435626 5.910066 6.900280 7.881133 3.879709 5.571801 4.508257 4.963955 2.447262 6.975017 1.392160 2.774100 0.000000 4.540060 8.049267 4.119299 4.760329 2.361663 6.035447 6.625938 8.096997 3.834967 4.878972 4.707675 4.904052 2.443308 6.315403 2.771665 1.387406 2.416504 0.000000 3.990038 6.733698 5.004045 5.078618 1.382295 6.520305 7.314148 8.579964 4.354199 5.727684 5.106544 5.408851 2.816953 7.190283 2.398239 2.396946 1.391887 1.391924 0.000000 4.756237 12.466718 3.728451 3.054722 8.767509 1.343738 2.209770 1.327118 3.275195 4.158050 2.514304 4.067898 4.673102 3.922050 5.243504 5.756620 6.619399 7.033452 7.397050 0.000000 6.541527 13.948130 4.091865 4.487328 9.820846 2.094598 1.320618 1.362807 4.295163 4.580827 3.494352 5.138353 5.740965 3.867832 6.636365 6.470246 7.955913 7.810143 8.463892 2.099359 0.000000 5.297613 4.516910 7.368698 7.189195 1.396438 8.585755 9.454442 10.642968 6.586905 8.079736 7.141079 7.601800 5.067935 9.547009 4.228890 4.778139 2.846120 3.625082 2.395345 9.395523 10.605180 0.000000 5.934628 4.024772 8.316203 7.916537 2.390646 9.601456 10.545477 11.575105 7.510006 8.855844 8.182478 8.221934 6.011545 10.347750 5.071800 5.792325 3.699354 4.654609 3.419560 10.302117 11.640906 1.388688 0.000000 5.408788 4.023707 7.729760 7.572025 2.417159 8.557189 9.405540 10.644515 6.857871 8.626982 7.115526 8.200977 5.415721 10.024451 4.526282 5.247863 3.275091 4.229547 3.071180 9.401203 10.577333 1.391883 2.425540 0.000000 6.609468 2.729461 9.481737 8.924116 3.667240 10.515328 11.514776 12.458178 8.567090 10.058867 9.103719 9.341598 7.106631 11.528392 6.027810 7.019587 4.690287 5.930266 4.634497 11.157883 12.589309 2.402893 1.394137 2.799961 0.000000 6.133446 2.730335 8.965445 8.612976 3.682766 9.562880 10.472632 11.590136 7.994442 9.852263 8.149846 9.317321 6.603644 11.233000 5.569423 6.572261 4.357065 5.598845 4.379404 10.323298 11.604610 2.403077 2.799436 1.391766 2.431633 0.000000 6.681857 1.767117 9.752260 9.221358 4.145061 10.479191 11.462695 12.447363 8.763239 10.491115 9.070025 9.822123 7.343630 11.914991 6.222943 7.333222 4.942853 6.303046 4.999301 11.149858 12.554138 2.749794 2.399078 2.399186 1.390643 1.392633 0.000000 5.793139 12.218082 2.068414 3.204311 6.813405 4.679664 4.892991 5.768761 3.084598 1.091815 4.385164 2.179171 3.642791 2.165899 4.847184 3.550575 5.736436 4.673973 5.654974 5.236180 5.520197 8.001654 8.733491 8.671130 10.008533 9.949365 10.539500 0.000000 4.068867 10.433584 2.653677 3.341807 6.275995 2.068971 2.564330 4.236187 2.150303 4.025460 1.087901 4.354682 2.741628 4.636602 3.544604 3.367223 4.615944 4.472687 4.992739 3.336658 3.804331 6.997273 8.157803 6.865348 9.091231 7.943731 8.976841 4.709150 0.000000 2.716500 9.852020 3.343362 2.703336 6.367950 2.072299 3.264017 3.973411 2.166731 4.362051 1.087453 4.073441 2.766669 5.010192 2.976869 3.950230 4.220275 4.959423 5.061135 2.739054 4.129885 6.853019 7.847558 6.720513 8.641036 7.623146 8.521961 5.214561 1.770051 0.000000 4.752612 12.106856 3.235943 2.054184 7.633169 4.343728 5.091056 4.846214 3.191848 2.205150 4.311467 1.088583 4.073339 2.663214 4.708522 4.842789 5.848257 5.956897 6.387757 4.178091 5.302940 8.497478 9.025156 9.116710 10.099984 10.176031 10.613321 2.839070 5.178901 4.714889 0.000000 4.092194 10.726880 2.871598 2.084819 5.959234 4.765284 5.568394 5.929636 2.708265 2.188673 4.179694 1.094245 2.908069 3.453550 3.521027 3.440977 4.428385 4.363672 4.783795 5.025622 6.158163 6.896282 7.407181 7.637415 8.560789 8.755722 9.154844 2.368216 4.848075 4.556244 1.789046 0.000000 6.940253 14.007368 2.658963 4.006569 8.810334 3.951881 3.558663 4.310028 3.864162 2.157520 4.430657 3.493947 5.064919 1.092326 6.340755 5.220609 7.475110 6.533984 7.548313 4.360429 3.779287 9.937651 10.825469 10.363483 12.036437 11.616646 12.379049 2.525362 4.705510 5.423280 3.733461 4.302718 0.000000 6.891925 14.150621 3.374845 3.821459 9.089229 4.702052 4.715219 4.756811 4.260939 2.148597 5.129434 2.887203 5.408517 1.093590 6.498739 5.737756 7.637338 6.989277 7.843522 4.715759 4.715815 10.172561 10.871876 10.754056 12.069274 11.957584 12.551755 2.481744 5.693316 5.939429 2.656719 3.662508 1.773294 0.000000 5.958829 13.544970 2.719534 2.961406 8.831580 3.040402 3.107748 3.023672 3.323892 2.158811 3.752021 2.750787 4.761923 1.092854 5.799869 5.380818 7.090559 6.743319 7.488680 2.979570 3.044565 9.792958 10.611533 10.164314 11.715418 11.305114 12.015522 3.071331 4.394987 4.536644 2.690337 3.804691 1.776994 1.778055 0.000000 4.916240 10.043648 2.315827 3.806191 4.494887 4.689936 4.996376 6.609419 2.695623 3.180910 3.666224 3.771533 2.137555 4.461178 3.363041 1.081102 3.855198 2.135001 3.374657 5.760857 6.141855 5.720171 6.740848 6.184164 8.003077 7.535248 8.328207 2.979194 3.411845 4.351844 4.843463 3.604909 4.504829 5.217005 4.984524 0.000000 2.775251 5.663048 5.843520 5.073259 2.705429 6.619591 7.696571 8.514184 4.744993 6.493072 5.248235 5.726234 3.419868 7.869842 2.149361 3.854999 1.080976 3.400121 2.156300 7.212790 8.701035 2.568100 3.189133 2.903105 3.950659 3.716772 4.153728 6.700921 5.416274 4.773114 6.512393 5.167531 8.431732 8.500048 7.913151 4.936099 0.000000 5.622371 8.407775 4.723290 5.664377 2.566754 6.831048 7.269796 8.882100 4.693594 5.430847 5.561927 5.650451 3.424559 6.827732 3.854456 2.156468 3.394031 1.082810 2.145551 7.892507 8.478429 3.925464 4.918139 4.581391 6.229080 5.964205 6.648603 5.043643 5.207934 5.911302 6.702069 5.084222 6.923218 7.463269 7.372496 2.474936 4.291229 0.000000 4.175595 12.001406 4.165862 2.863071 8.631726 2.129546 3.235833 2.153085 3.419561 4.465279 2.834402 3.988307 4.667699 4.414177 4.981144 5.905420 6.347863 7.101883 7.283239 1.077711 3.156145 9.151977 9.956671 9.180731 10.741516 10.017876 10.752771 5.545051 3.813254 2.707332 3.987045 4.857141 5.044851 5.085933 3.493239 6.080520 6.814792 8.042093 0.000000 7.610750 14.940974 4.839997 5.466324 10.706608 3.134909 2.099191 2.153897 5.238356 5.250977 4.482890 5.975088 6.671016 4.330202 7.637240 7.281525 8.935097 8.622810 9.364155 3.141043 1.078787 11.536766 12.601358 11.500997 13.574462 12.551439 13.532861 6.101114 4.656348 5.162727 6.093502 7.006268 4.027864 5.087346 3.601266 6.839877 9.712960 9.213508 4.169294 0.000000 6.190977 4.888301 8.288118 7.883318 2.604949 9.814464 10.751602 11.732072 7.577151 8.665020 8.429620 8.005352 6.100796 10.173347 5.262906 5.812595 3.962941 4.683040 3.586119 10.479062 11.815348 2.143637 1.082809 3.400438 2.159071 3.882100 3.388744 8.447358 8.471896 8.176770 8.764317 7.098497 10.681764 10.602580 10.513477 6.706512 3.587583 4.877550 10.126429 12.767165 0.000000 5.274475 4.885846 7.218602 7.263678 2.649693 7.928922 8.687044 10.058161 6.395079 8.249725 6.500786 7.969993 5.022045 9.587092 4.298167 4.815944 3.239895 3.908862 2.980234 8.860025 9.894853 2.148615 3.401390 1.083039 3.882896 2.155675 3.388409 8.335622 6.124115 6.155382 8.932826 7.519789 9.841621 10.390749 9.704202 5.682865 3.131968 4.261025 8.738371 10.779745 4.285022 0.000000 7.314274 2.869416 10.288046 9.619608 4.541504 11.369680 12.406269 13.254288 9.373066 10.762236 9.979771 9.964682 7.933985 12.237105 6.834105 7.870269 5.531096 6.790038 5.511652 11.946681 13.445583 3.387595 2.154075 3.882221 1.082277 3.410804 2.154241 10.683574 10.031351 9.503267 10.659104 9.130340 12.793651 12.712115 12.436810 8.848748 4.754886 7.067462 11.474291 14.444602 2.495392 4.965171 0.000000 6.544103 2.870000 9.436484 9.107797 4.564155 9.772842 10.651120 11.782983 8.433948 10.421571 8.398710 9.927800 7.126720 11.744126 6.110847 7.156373 5.028855 6.273848 5.131019 10.539999 11.777900 3.388221 3.881758 2.151675 3.410512 1.082343 2.156034 10.587868 8.129836 7.815658 10.789960 9.454920 12.090428 12.527116 11.749245 8.091257 4.412120 6.651430 10.255352 12.706188 4.964440 2.490438 4.302130 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397657 0.0638817 0.0604193 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= 1.34D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.63D-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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96758799856 -2044.96758800 1 2.038169837787e+03 -1.018694930829e+04 3.414268802497e+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 4.7336 261.92 0.0342 0.000 103 107 0.14461 105 106 0.65088 -2044.79363219 2 Singlet-A 5.0003 247.95 0.1864 0.000 101 107 0.13504 103 106 -0.17014 103 109 -0.11870 104 106 -0.17860 104 107 -0.10144 105 107 0.53592 105 108 -0.27848 3 Singlet-A 5.0841 243.87 0.1577 0.000 101 107 -0.17239 103 107 -0.10535 103 109 0.12061 104 106 0.22296 104 109 -0.11787 105 107 0.41717 105 108 0.41978 4 Singlet-A 5.2653 235.47 0.0273 0.000 104 106 0.53297 105 106 -0.10925 105 108 -0.37565 105 109 -0.13481 5 Singlet-A 5.3938 229.87 0.0432 0.000 103 106 0.20832 104 106 0.12396 104 107 -0.26676 105 109 0.57448 6 Singlet-A 5.5116 224.95 0.0132 0.000 101 107 -0.12059 103 106 -0.17662 103 107 0.20119 103 108 0.16095 104 107 -0.33910 104 108 0.42971 105 106 -0.17720 105 108 0.17207 7 Singlet-A 5.6011 221.36 0.2257 0.000 103 106 0.50790 103 107 0.25948 103 108 0.12209 104 106 -0.24327 104 107 0.11752 104 108 0.12672 104 109 -0.14106 8 Singlet-A 5.6727 218.56 0.0084 0.000 101 106 0.15672 103 106 -0.12240 104 107 0.30387 104 108 0.26095 104 110 -0.11695 105 109 0.22215 105 110 0.38486 105 111 0.13729 105 112 -0.17051 9 Singlet-A 5.7149 216.95 0.0019 0.000 101 106 -0.16372 103 106 0.13047 103 108 0.10494 104 107 -0.32109 104 108 -0.21069 104 109 -0.12451 105 109 -0.11021 105 110 0.40158 105 111 0.21890 105 112 -0.16701 10 Singlet-A 5.7853 214.31 0.0055 0.000 100 106 -0.27349 100 108 0.11991 102 106 0.57930 102 108 -0.19183 PT34883S Thu Jul 15 18:13:21 2021 GINC-CIBELES2-140 PAULAPLA 15-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.967588 RMSD=4.428e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.1903635783 0.004647086 2.0798177243 0 -7.6204760769 1.0463433157 1.0020388808 0 3.4531168022 -0.3785464262 -1.1507988452 0 3.0503165568 0.3065856343 0.9641526904 0 -2.5401665157 1.4487832118 -1.9947330191 0 3.7154308845 -2.474265726 0.7611914256 0 4.5184076313 -3.1709279225 -0.091205573 0 5.5601036827 -2.843286615 1.8893508074 0 2.5143754259 -0.4738253848 -0.0897018655 0 4.3389704298 0.7535841941 -0.917200984 0 2.4267167675 -1.943999734 0.3515048555 0 3.7242049035 1.4045968195 0.3250144427 0 1.1351098978 0.0395907107 -0.5369312634 0 5.7579216443 0.2535362413 -0.7203952722 0 0.0625939835 0.269562711 0.3334172755 0 0.9037637016 0.288924652 -1.8956006776 0 -1.1741592708 0.7288346116 -0.1111271524 0 -0.3183639989 0.7420404926 -2.3709795208 0 -1.3581254388 0.9592163322 -1.4714327028 0 4.3584388561 -2.2811843013 1.9251894937 0 5.6058662246 -3.3669623674 0.632007641 0 -3.7131905379 1.3339728594 -1.2458196395 0 -4.3427427836 2.4987805237 -0.8270803211 0 -4.2613699431 0.0801696513 -0.9912329297 0 -5.5511963194 2.4139646748 -0.1371063032 0 -5.4639675813 -0.0108623484 -0.2966209383 0 -6.0927408892 1.1594067996 0.1211611694 0 4.2699065527 1.4129200308 -1.7847074585 0 2.0643249762 -2.5392214131 -0.4839069747 0 1.732654487 -2.0437402431 1.1826988403 0 4.4630887548 1.7966989329 1.0216630876 0 3.0042298641 2.1854566454 0.0618284309 0 6.0768322033 -0.3394465218 -1.5805367299 0 6.4372394365 1.1041383101 -0.615787581 0 5.8256267982 -0.3644049365 0.178434544 0 1.7114136149 0.1186794162 -2.5938128088 0 -1.9738749425 0.9055211329 0.5943837152 0 -0.4743787068 0.9277746488 -3.4262703302 0 3.9176996328 -1.7524628663 2.7544439919 0 6.4542313305 -3.9097520467 0.2454355267 0 -3.8916130485 3.4601108439 -1.0387443419 0 -3.7502003232 -0.8126902996 -1.3295810726 0 -6.0553535958 3.3120415567 0.1954701266 0 -5.9044963343 -0.9778857391 -0.0910336784 Gaussian 16 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF5 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RS CONF59 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 2689.5866939150 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 -0.0526021555 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.953361 0.000000 4.607524 11.370553 0.000000 3.084673 10.696471 2.259353 0.000000 5.113051 5.912034 6.322247 6.427528 0.000000 4.506649 11.872467 2.848957 2.866479 7.881493 0.000000 5.790474 12.897017 3.170958 3.919461 8.648041 1.362604 0.000000 6.081210 13.771137 4.444868 4.132399 9.956021 2.193567 2.261655 0.000000 3.215087 10.306213 1.419944 1.416645 5.733582 2.483609 3.360135 4.336756 0.000000 5.172424 12.116004 1.456374 2.323775 6.997635 3.691181 4.014506 4.722857 2.349561 0.000000 3.433011 10.502925 2.400220 2.414404 6.456449 1.452518 2.465059 3.604414 1.537452 3.541650 0.000000 4.186553 11.370510 2.330475 1.438142 6.680234 3.903319 4.662555 4.884894 2.272476 1.531291 3.591278 0.000000 2.782291 8.946634 2.434097 2.447970 4.197459 3.829184 4.685382 5.811918 1.538175 3.304408 2.528280 3.051165 0.000000 6.237054 13.512100 2.428354 3.189301 8.480025 3.715881 3.695839 4.054654 3.383404 1.517301 4.132198 2.560044 4.631395 0.000000 1.770994 7.751129 3.757471 3.053798 3.685812 4.588551 5.645490 6.506410 2.596707 4.481709 3.238713 3.833506 1.400244 5.792023 0.000000 4.048914 9.035080 2.738512 3.575778 3.635348 4.753866 5.319029 6.768907 2.537150 3.601919 3.514942 3.759088 1.400597 4.994518 2.382533 0.000000 2.680785 6.549424 4.870205 4.379580 2.435626 5.910066 6.900280 7.881133 3.879709 5.571801 4.508257 4.963955 2.447262 6.975017 1.392160 2.774100 0.000000 4.540060 8.049267 4.119299 4.760329 2.361663 6.035447 6.625938 8.096997 3.834967 4.878972 4.707675 4.904052 2.443308 6.315403 2.771665 1.387406 2.416504 0.000000 3.990038 6.733698 5.004045 5.078618 1.382295 6.520305 7.314148 8.579964 4.354199 5.727684 5.106544 5.408851 2.816953 7.190283 2.398239 2.396946 1.391887 1.391924 0.000000 4.756237 12.466718 3.728451 3.054722 8.767509 1.343738 2.209770 1.327118 3.275195 4.158050 2.514304 4.067898 4.673102 3.922050 5.243504 5.756620 6.619399 7.033452 7.397050 0.000000 6.541527 13.948130 4.091865 4.487328 9.820846 2.094598 1.320618 1.362807 4.295163 4.580827 3.494352 5.138353 5.740965 3.867832 6.636365 6.470246 7.955913 7.810143 8.463892 2.099359 0.000000 5.297613 4.516910 7.368698 7.189195 1.396438 8.585755 9.454442 10.642968 6.586905 8.079736 7.141079 7.601800 5.067935 9.547009 4.228890 4.778139 2.846120 3.625082 2.395345 9.395523 10.605180 0.000000 5.934628 4.024772 8.316203 7.916537 2.390646 9.601456 10.545477 11.575105 7.510006 8.855844 8.182478 8.221934 6.011545 10.347750 5.071800 5.792325 3.699354 4.654609 3.419560 10.302117 11.640906 1.388688 0.000000 5.408788 4.023707 7.729760 7.572025 2.417159 8.557189 9.405540 10.644515 6.857871 8.626982 7.115526 8.200977 5.415721 10.024451 4.526282 5.247863 3.275091 4.229547 3.071180 9.401203 10.577333 1.391883 2.425540 0.000000 6.609468 2.729461 9.481737 8.924116 3.667240 10.515328 11.514776 12.458178 8.567090 10.058867 9.103719 9.341598 7.106631 11.528392 6.027810 7.019587 4.690287 5.930266 4.634497 11.157883 12.589309 2.402893 1.394137 2.799961 0.000000 6.133446 2.730335 8.965445 8.612976 3.682766 9.562880 10.472632 11.590136 7.994442 9.852263 8.149846 9.317321 6.603644 11.233000 5.569423 6.572261 4.357065 5.598845 4.379404 10.323298 11.604610 2.403077 2.799436 1.391766 2.431633 0.000000 6.681857 1.767117 9.752260 9.221358 4.145061 10.479191 11.462695 12.447363 8.763239 10.491115 9.070025 9.822123 7.343630 11.914991 6.222943 7.333222 4.942853 6.303046 4.999301 11.149858 12.554138 2.749794 2.399078 2.399186 1.390643 1.392633 0.000000 5.793139 12.218082 2.068414 3.204311 6.813405 4.679664 4.892991 5.768761 3.084598 1.091815 4.385164 2.179171 3.642791 2.165899 4.847184 3.550575 5.736436 4.673973 5.654974 5.236180 5.520197 8.001654 8.733491 8.671130 10.008533 9.949365 10.539500 0.000000 4.068867 10.433584 2.653677 3.341807 6.275995 2.068971 2.564330 4.236187 2.150303 4.025460 1.087901 4.354682 2.741628 4.636602 3.544604 3.367223 4.615944 4.472687 4.992739 3.336658 3.804331 6.997273 8.157803 6.865348 9.091231 7.943731 8.976841 4.709150 0.000000 2.716500 9.852020 3.343362 2.703336 6.367950 2.072299 3.264017 3.973411 2.166731 4.362051 1.087453 4.073441 2.766669 5.010192 2.976869 3.950230 4.220275 4.959423 5.061135 2.739054 4.129885 6.853019 7.847558 6.720513 8.641036 7.623146 8.521961 5.214561 1.770051 0.000000 4.752612 12.106856 3.235943 2.054184 7.633169 4.343728 5.091056 4.846214 3.191848 2.205150 4.311467 1.088583 4.073339 2.663214 4.708522 4.842789 5.848257 5.956897 6.387757 4.178091 5.302940 8.497478 9.025156 9.116710 10.099984 10.176031 10.613321 2.839070 5.178901 4.714889 0.000000 4.092194 10.726880 2.871598 2.084819 5.959234 4.765284 5.568394 5.929636 2.708265 2.188673 4.179694 1.094245 2.908069 3.453550 3.521027 3.440977 4.428385 4.363672 4.783795 5.025622 6.158163 6.896282 7.407181 7.637415 8.560789 8.755722 9.154844 2.368216 4.848075 4.556244 1.789046 0.000000 6.940253 14.007368 2.658963 4.006569 8.810334 3.951881 3.558663 4.310028 3.864162 2.157520 4.430657 3.493947 5.064919 1.092326 6.340755 5.220609 7.475110 6.533984 7.548313 4.360429 3.779287 9.937651 10.825469 10.363483 12.036437 11.616646 12.379049 2.525362 4.705510 5.423280 3.733461 4.302718 0.000000 6.891925 14.150621 3.374845 3.821459 9.089229 4.702052 4.715219 4.756811 4.260939 2.148597 5.129434 2.887203 5.408517 1.093590 6.498739 5.737756 7.637338 6.989277 7.843522 4.715759 4.715815 10.172561 10.871876 10.754056 12.069274 11.957584 12.551755 2.481744 5.693316 5.939429 2.656719 3.662508 1.773294 0.000000 5.958829 13.544970 2.719534 2.961406 8.831580 3.040402 3.107748 3.023672 3.323892 2.158811 3.752021 2.750787 4.761923 1.092854 5.799869 5.380818 7.090559 6.743319 7.488680 2.979570 3.044565 9.792958 10.611533 10.164314 11.715418 11.305114 12.015522 3.071331 4.394987 4.536644 2.690337 3.804691 1.776994 1.778055 0.000000 4.916240 10.043648 2.315827 3.806191 4.494887 4.689936 4.996376 6.609419 2.695623 3.180910 3.666224 3.771533 2.137555 4.461178 3.363041 1.081102 3.855198 2.135001 3.374657 5.760857 6.141855 5.720171 6.740848 6.184164 8.003077 7.535248 8.328207 2.979194 3.411845 4.351844 4.843463 3.604909 4.504829 5.217005 4.984524 0.000000 2.775251 5.663048 5.843520 5.073259 2.705429 6.619591 7.696571 8.514184 4.744993 6.493072 5.248235 5.726234 3.419868 7.869842 2.149361 3.854999 1.080976 3.400121 2.156300 7.212790 8.701035 2.568100 3.189133 2.903105 3.950659 3.716772 4.153728 6.700921 5.416274 4.773114 6.512393 5.167531 8.431732 8.500048 7.913151 4.936099 0.000000 5.622371 8.407775 4.723290 5.664377 2.566754 6.831048 7.269796 8.882100 4.693594 5.430847 5.561927 5.650451 3.424559 6.827732 3.854456 2.156468 3.394031 1.082810 2.145551 7.892507 8.478429 3.925464 4.918139 4.581391 6.229080 5.964205 6.648603 5.043643 5.207934 5.911302 6.702069 5.084222 6.923218 7.463269 7.372496 2.474936 4.291229 0.000000 4.175595 12.001406 4.165862 2.863071 8.631726 2.129546 3.235833 2.153085 3.419561 4.465279 2.834402 3.988307 4.667699 4.414177 4.981144 5.905420 6.347863 7.101883 7.283239 1.077711 3.156145 9.151977 9.956671 9.180731 10.741516 10.017876 10.752771 5.545051 3.813254 2.707332 3.987045 4.857141 5.044851 5.085933 3.493239 6.080520 6.814792 8.042093 0.000000 7.610750 14.940974 4.839997 5.466324 10.706608 3.134909 2.099191 2.153897 5.238356 5.250977 4.482890 5.975088 6.671016 4.330202 7.637240 7.281525 8.935097 8.622810 9.364155 3.141043 1.078787 11.536766 12.601358 11.500997 13.574462 12.551439 13.532861 6.101114 4.656348 5.162727 6.093502 7.006268 4.027864 5.087346 3.601266 6.839877 9.712960 9.213508 4.169294 0.000000 6.190977 4.888301 8.288118 7.883318 2.604949 9.814464 10.751602 11.732072 7.577151 8.665020 8.429620 8.005352 6.100796 10.173347 5.262906 5.812595 3.962941 4.683040 3.586119 10.479062 11.815348 2.143637 1.082809 3.400438 2.159071 3.882100 3.388744 8.447358 8.471896 8.176770 8.764317 7.098497 10.681764 10.602580 10.513477 6.706512 3.587583 4.877550 10.126429 12.767165 0.000000 5.274475 4.885846 7.218602 7.263678 2.649693 7.928922 8.687044 10.058161 6.395079 8.249725 6.500786 7.969993 5.022045 9.587092 4.298167 4.815944 3.239895 3.908862 2.980234 8.860025 9.894853 2.148615 3.401390 1.083039 3.882896 2.155675 3.388409 8.335622 6.124115 6.155382 8.932826 7.519789 9.841621 10.390749 9.704202 5.682865 3.131968 4.261025 8.738371 10.779745 4.285022 0.000000 7.314274 2.869416 10.288046 9.619608 4.541504 11.369680 12.406269 13.254288 9.373066 10.762236 9.979771 9.964682 7.933985 12.237105 6.834105 7.870269 5.531096 6.790038 5.511652 11.946681 13.445583 3.387595 2.154075 3.882221 1.082277 3.410804 2.154241 10.683574 10.031351 9.503267 10.659104 9.130340 12.793651 12.712115 12.436810 8.848748 4.754886 7.067462 11.474291 14.444602 2.495392 4.965171 0.000000 6.544103 2.870000 9.436484 9.107797 4.564155 9.772842 10.651120 11.782983 8.433948 10.421571 8.398710 9.927800 7.126720 11.744126 6.110847 7.156373 5.028855 6.273848 5.131019 10.539999 11.777900 3.388221 3.881758 2.151675 3.410512 1.082343 2.156034 10.587868 8.129836 7.815658 10.789960 9.454920 12.090428 12.527116 11.749245 8.091257 4.412120 6.651430 10.255352 12.706188 4.964440 2.490438 4.302130 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397657 0.0638817 0.0604193 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= 1.11D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.52D-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= 1322 1322 1322 1322 1322 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97247929537 -2045.05507473584 -0.082595440471 -2045.05502066676 0.000054069077 -2045.05560200318 -0.000581336418 -2045.05564962608 -0.000047622897 -2045.05565574147 -0.000006115391 -2045.05565623900 -0.000000497531 -2045.05565627007 -0.000000031071 -2045.05565627544 -0.000000005368 -2045.05565627594 -0.000000000501 -2045.05565627565 0.000000000290 -2045.05565627614 -0.000000000486 -2045.05565628 12 2.037756063194e+03 -1.018708929517e+04 3.414734495693e+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. PT30065.900S Thu Jul 15 18:44:45 2021 GINC-CIBELES2-140 PAULAPLA 15-Jul-2021 0 Single Point difenoconazole_RS CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0556563 RMSD=4.464e-09 Dipole=-0.7845687,1.7019589,-0.9767147 Quadrupole=-13.9403465,10.221368,3.7189785,18.5514325,-5.9098087,0.6436449 PG=C01 [X(C19H17Cl2N3O3)] 0 0.1903635783 0.004647086 2.0798177243 0 -7.6204760769 1.0463433157 1.0020388808 0 3.4531168022 -0.3785464262 -1.1507988452 0 3.0503165568 0.3065856343 0.9641526904 0 -2.5401665157 1.4487832118 -1.9947330191 0 3.7154308845 -2.474265726 0.7611914256 0 4.5184076313 -3.1709279225 -0.091205573 0 5.5601036827 -2.843286615 1.8893508074 0 2.5143754259 -0.4738253848 -0.0897018655 0 4.3389704298 0.7535841941 -0.917200984 0 2.4267167675 -1.943999734 0.3515048555 0 3.7242049035 1.4045968195 0.3250144427 0 1.1351098978 0.0395907107 -0.5369312634 0 5.7579216443 0.2535362413 -0.7203952722 0 0.0625939835 0.269562711 0.3334172755 0 0.9037637016 0.288924652 -1.8956006776 0 -1.1741592708 0.7288346116 -0.1111271524 0 -0.3183639989 0.7420404926 -2.3709795208 0 -1.3581254388 0.9592163322 -1.4714327028 0 4.3584388561 -2.2811843013 1.9251894937 0 5.6058662246 -3.3669623674 0.632007641 0 -3.7131905379 1.3339728594 -1.2458196395 0 -4.3427427836 2.4987805237 -0.8270803211 0 -4.2613699431 0.0801696513 -0.9912329297 0 -5.5511963194 2.4139646748 -0.1371063032 0 -5.4639675813 -0.0108623484 -0.2966209383 0 -6.0927408892 1.1594067996 0.1211611694 0 4.2699065527 1.4129200308 -1.7847074585 0 2.0643249762 -2.5392214131 -0.4839069747 0 1.732654487 -2.0437402431 1.1826988403 0 4.4630887548 1.7966989329 1.0216630876 0 3.0042298641 2.1854566454 0.0618284309 0 6.0768322033 -0.3394465218 -1.5805367299 0 6.4372394365 1.1041383101 -0.615787581 0 5.8256267982 -0.3644049365 0.178434544 0 1.7114136149 0.1186794162 -2.5938128088 0 -1.9738749425 0.9055211329 0.5943837152 0 -0.4743787068 0.9277746488 -3.4262703302 0 3.9176996328 -1.7524628663 2.7544439919 0 6.4542313305 -3.9097520467 0.2454355267 0 -3.8916130485 3.4601108439 -1.0387443419 0 -3.7502003232 -0.8126902996 -1.3295810726 0 -6.0553535958 3.3120415567 0.1954701266 0 -5.9044963343 -0.9778857391 -0.0910336784