Gaussian 16 GINC-CIBELES2-315 PAULAPLA Optimization difenoconazole_RR CONF90 water EM64L-G16RevC.01 5-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-2508574/Gau-26531.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508574/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF90/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RR CONF90 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 1.7335 1.7319 1.4023 1.4311 1.3945 1.4145 1.3634 1.374 1.3351 1.4387 1.3335 1.3062 1.31 1.3463 1.5299 1.5278 1.5238 1.5091 1.0947 1.0896 1.0874 1.0886 1.0973 1.393 1.3931 1.0899 1.0908 1.0909 1.387 1.3822 1.0803 1.3867 1.0816 1.3865 1.0817 1.0779 1.0787 1.3884 1.3852 1.3852 1.0825 1.3867 1.0819 1.3868 1.0811 1.3852 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 109.5507 105.8666 120.1482 122.1041 109.7317 127.8458 102.2215 101.8346 106.0273 108.1842 110.2989 110.1736 112.0703 109.9515 102.6059 111.5768 107.7475 114.2275 110.4887 109.8391 111.7463 108.8827 108.2978 108.9261 111.3479 107.5225 103.1676 108.9724 111.2853 113.2332 111.6097 108.502 123.296 120.0178 116.6685 111.4636 109.5715 111.6491 107.4628 108.5626 107.9802 121.7363 115.9787 122.2834 122.3789 119.3822 118.2368 119.1704 119.5293 121.2993 119.3193 120.3686 120.3115 122.8361 116.9644 120.167 110.5744 123.0985 126.3071 115.6303 121.4478 122.9196 121.4756 117.6702 120.7806 119.5458 121.0642 119.3893 119.7237 120.2764 119.9984 119.5398 119.6913 120.767 119.402 119.7816 120.8141 119.4569 119.5403 121.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -17.5989 -135.7653 103.9402 -4.2213 -126.9473 112.4048 33.7999 150.637 -86.5952 -35.6322 -156.218 84.1735 -27.432 154.6424 -52.2941 130.8034 -174.7283 -0.7355 92.3362 -147.2995 -30.6677 -80.4976 39.8667 156.4985 0.9352 179.4021 174.4894 -7.0437 0.3292 -179.1343 -0.6701 -179.0763 0.2038 179.6586 59.1203 -61.2186 -179.6269 -56.3654 -176.7044 64.8874 179.6318 59.2929 -59.1154 -166.0105 15.5721 -48.13 133.4525 74.7635 -103.654 23.9721 141.6039 -95.6102 144.8935 -97.4747 25.3112 -90.6739 26.9579 149.7438 -60.5738 -179.3902 61.0326 -176.3789 64.8046 -54.7725 58.8427 -59.9737 -179.5508 -0.156 -179.6741 178.3106 -1.2075 178.8832 -0.5773 0.3634 -179.0971 -178.3176 2.0431 1.2265 -178.4128 0.4419 -179.8403 179.9082 -0.374 -178.2264 -0.3649 1.4063 179.2677 177.5417 -0.4423 -2.1763 179.8397 -177.2522 2.4236 -0.4453 179.2305 176.7118 -2.8381 -0.2134 -179.7633 0.5552 -179.9423 -179.1261 0.3763 0.7517 -179.7917 -179.6971 -0.2405 179.758 -0.0128 0.261 -179.5098 179.5852 -0.6442 0.1343 179.905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2708.2371770799 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= 1.22D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.15D-07 NBFU= 709 Berny optimization. local minimum Step number 26 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00172 0.00348 0.00459 0.00628 0.00912 0.01090 0.01420 0.01598 0.01882 0.02199 0.02249 0.02255 0.02261 0.02264 0.02265 0.02270 0.02273 0.02275 0.02277 0.02291 0.02294 0.02302 0.02311 0.02499 0.02597 0.02659 0.03153 0.03615 0.04081 0.04328 0.04592 0.04697 0.05135 0.05573 0.05766 0.05789 0.05911 0.06392 0.07004 0.08215 0.09298 0.09677 0.10827 0.10911 0.11097 0.12501 0.14869 0.15257 0.15669 0.15882 0.15932 0.15989 0.15997 0.16001 0.16002 0.16012 0.16027 0.16047 0.16092 0.16464 0.19496 0.20559 0.21417 0.21932 0.22494 0.22891 0.23185 0.23541 0.23635 0.24054 0.24348 0.24690 0.24990 0.25149 0.25311 0.26300 0.27693 0.29560 0.30174 0.31176 0.31686 0.32225 0.33077 0.33998 0.34251 0.34717 0.34772 0.34850 0.34869 0.34975 0.35107 0.35698 0.35752 0.35783 0.35812 0.35865 0.35892 0.35980 0.36183 0.36305 0.37092 0.38474 0.40086 0.40428 0.41396 0.43392 0.43601 0.43651 0.44921 0.45460 0.46413 0.47861 0.48007 0.48073 0.48180 0.48229 0.49330 0.50262 0.51636 0.53268 0.54355 0.54945 0.57936 0.61243 0.63578 -1.29609788e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34607 3.33946 2.69040 2.74998 2.67952 2.71604 2.61214 2.63883 2.57581 2.74495 2.53940 2.49588 2.50791 2.57524 2.90762 2.90388 2.87900 2.85869 2.06836 2.05895 2.05239 2.05662 2.07092 2.64630 2.64686 2.06416 2.06691 2.06499 2.63073 2.62188 2.04226 2.63021 2.04267 2.63030 2.04627 2.03614 2.03862 2.63032 2.62423 2.63005 2.04665 2.63453 2.04620 2.63169 2.04532 2.62792 2.04520 1.91164 1.84654 2.07891 2.13103 1.91071 2.23549 1.79091 1.79102 1.84880 1.88198 1.92396 1.91934 1.95259 1.93407 1.78291 1.92438 1.87092 2.01242 1.92360 1.93894 1.95201 1.89774 1.88605 1.88278 1.94254 1.90183 1.79232 1.88779 1.92449 1.98583 1.94464 1.92358 2.16173 2.08722 2.03420 1.93117 1.91290 1.92965 1.88795 1.90260 1.89879 2.13214 2.01397 2.13705 2.13623 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-0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 0.00007 0.00001 0.00003 -0.00006 -0.00006 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00010 -0.00001 -0.00010 -0.00001 0.00010 0.00002 0.00009 0.00001 -0.00005 -0.00003 0.00001 0.00002 0.00005 0.00004 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 3.34607 3.33946 2.69041 2.74997 2.67951 2.71604 2.61213 2.63885 2.57581 2.74495 2.53940 2.49589 2.50791 2.57523 2.90762 2.90388 2.87900 2.85869 2.06836 2.05895 2.05239 2.05662 2.07092 2.64629 2.64687 2.06416 2.06691 2.06499 2.63074 2.62188 2.04226 2.63021 2.04267 2.63031 2.04627 2.03614 2.03862 2.63031 2.62422 2.63005 2.04665 2.63453 2.04620 2.63169 2.04532 2.62792 2.04520 1.91164 1.84654 2.07886 2.13102 1.91071 2.23550 1.79091 1.79102 1.84879 1.88198 1.92396 1.91934 1.95260 1.93406 1.78291 1.92438 1.87091 2.01241 1.92360 1.93895 1.95201 1.89774 1.88604 1.88279 1.94254 1.90183 1.79232 1.88780 1.92449 1.98584 1.94464 1.92358 2.16173 2.08723 2.03419 1.93117 1.91290 1.92965 1.88795 1.90260 1.89879 2.13213 2.01397 2.13706 2.13623 2.06655 2.08040 2.07597 2.09742 2.10979 2.08053 2.11359 2.08906 2.14345 2.03680 2.10234 1.92718 2.14336 2.21255 2.00484 2.12487 2.15345 2.09823 2.06384 2.11976 2.08350 2.09399 2.10569 2.08429 2.09084 2.10805 2.07708 2.10000 2.10608 2.07644 2.10045 2.10628 2.07845 2.07946 2.12527 -0.18272 -2.23702 1.93277 -0.21644 -2.36424 1.80621 0.53662 2.56578 -1.56030 -0.66239 -2.76708 1.41157 -0.34297 2.83537 -1.16680 2.03008 -3.04657 -0.01319 1.66702 -2.53887 -0.47698 -1.34484 0.73246 2.79435 0.01516 -3.14069 3.04024 -0.11560 0.00735 -3.12772 -0.00986 -3.13650 0.00130 3.13625 1.04911 -1.03701 -3.12253 -0.95910 -3.04522 1.15245 -3.12699 1.07007 -1.01544 -2.97676 0.17443 -0.92438 2.22681 1.22442 -1.90757 0.52695 2.56273 -1.53284 2.61398 -1.63343 0.55418 -1.45706 0.57872 2.76634 -1.06562 3.13702 1.04401 -3.07286 1.12978 -0.96323 1.00599 -1.07456 3.11561 0.01096 -3.13894 -3.13997 -0.00669 3.13296 -0.00886 0.00028 -3.14154 -3.13853 0.00778 0.01085 -3.12602 0.00177 -3.14063 -3.13960 0.00118 -3.11201 -0.00851 0.02482 3.12833 3.10818 0.00242 -0.03261 -3.13838 -3.08980 0.05632 -0.00529 3.14082 3.08488 -0.05716 -0.00072 3.14043 0.00558 3.14082 -3.14057 -0.00533 0.00626 -3.14059 -3.13488 0.00145 3.14076 0.00001 0.00555 -3.13520 3.13645 -0.00598 0.00014 3.14089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.002834 0.000598 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.814216e-09 Optimization completed on the basis of negligible forces. -- 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 1.7707 1.7672 1.4237 1.4552 1.4179 1.4373 1.3823 1.3964 1.3631 1.4526 1.3438 1.3208 1.3271 1.3628 1.5386 1.5367 1.5235 1.5128 1.0945 1.0895 1.0861 1.0883 1.0959 1.4004 1.4007 1.0923 1.0938 1.0927 1.3921 1.3874 1.0807 1.3918 1.0809 1.3919 1.0828 1.0775 1.0788 1.3919 1.3887 1.3918 1.083 1.3941 1.0828 1.3926 1.0823 1.3906 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 26 109.5287 105.799 119.1125 122.0992 109.4756 128.0841 102.6117 102.6179 105.9287 107.8295 110.2347 109.9703 111.8751 110.8139 102.1533 110.2589 107.1956 115.3029 110.2143 111.0932 111.8419 108.7323 108.0629 107.8756 111.2995 108.9667 102.6926 108.1625 110.2654 113.7799 111.4198 110.2131 123.858 119.5889 116.5509 110.6477 109.6008 110.5606 108.1717 109.011 108.7927 122.1624 115.392 122.444 122.3971 118.4048 119.1981 118.9442 120.1739 120.8813 119.2054 121.0997 119.6948 122.8091 116.7012 120.4558 110.4191 122.8051 126.77 114.8689 121.7462 123.3838 120.2236 118.2458 121.4523 119.3757 119.9775 120.6462 119.4214 119.7962 120.7825 119.0087 120.3209 120.6693 118.9715 120.3465 120.6813 119.0865 119.1449 121.7686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.466 -128.1687 110.7421 -12.4033 -135.4634 103.4862 30.743 147.0059 -89.4006 -37.9508 -158.5404 80.8788 -19.6956 162.4149 -66.7896 116.3808 -174.5534 -0.7563 95.503 -145.4774 -27.3403 -77.0609 41.9587 160.0958 0.8692 -179.9488 174.1912 -6.6268 0.4214 -179.2049 -0.5656 -179.7072 0.0748 179.6942 60.1053 -59.4199 -178.9107 -54.9572 -174.4823 66.0269 -179.1677 61.3071 -58.1837 -170.5572 9.9904 -52.9645 127.583 70.1525 -109.2999 30.1929 146.8344 -87.8246 149.7704 -93.5881 31.7529 -83.4827 33.1589 158.4998 -61.0558 179.7375 59.8171 -176.0622 64.7311 -55.1893 57.6382 -61.5685 178.5112 0.6244 -179.8524 -179.9078 -0.3847 179.5085 -0.5041 0.0168 -179.9958 -179.8244 0.4462 0.6224 -179.107 0.1018 -179.9452 -179.8855 0.0675 -178.2997 -0.4869 1.4277 179.2405 178.0798 0.1375 -1.8738 -179.8162 -177.0299 3.2287 -0.3039 179.9547 176.7479 -3.2772 -0.0408 179.934 0.3205 179.9555 -179.9398 -0.3048 0.3588 -179.943 -179.6158 0.0824 179.9524 0.0003 0.3187 -179.6334 179.7052 -0.3427 0.008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0516280353 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 8.051771 0.000000 4.515678 11.317314 0.000000 2.964697 10.692363 2.233996 0.000000 5.065149 5.857809 6.281171 6.380251 0.000000 4.470101 11.788998 2.825903 2.834154 7.804091 0.000000 4.575515 12.210567 3.836549 3.113228 8.615917 1.335122 0.000000 6.516534 13.958729 4.078366 4.406422 9.825026 2.173073 2.244957 0.000000 3.149777 10.277503 1.402254 1.394503 5.695400 2.457913 3.286487 4.289704 0.000000 5.031717 12.075128 1.431097 2.303218 6.945142 3.662310 4.343632 4.488355 2.314616 0.000000 3.436871 10.435809 2.376084 2.399295 6.390046 1.438708 2.427785 3.568322 1.529869 3.507564 0.000000 4.026492 11.385160 2.306925 1.414495 6.657806 3.851983 4.183387 4.996174 2.241429 1.523812 3.556645 0.000000 2.736083 8.928094 2.405586 2.424825 4.168849 3.790031 4.615999 5.748026 1.527776 3.258326 2.503934 3.028914 0.000000 6.008348 12.370908 2.431833 3.601358 6.877928 5.061877 5.836806 5.785445 3.460250 1.509092 4.757191 2.546895 3.913923 0.000000 1.733521 7.781544 3.712137 2.991617 3.661164 4.555321 5.120255 6.644558 2.571253 4.399248 3.235006 3.755408 1.393042 5.069516 0.000000 3.997273 8.965651 2.734722 3.581117 3.611834 4.689439 5.710235 6.475166 2.530656 3.609792 3.447660 3.805716 1.393077 3.770660 2.371335 0.000000 2.652441 6.580457 4.826621 4.322442 2.414996 5.866186 6.474361 7.969363 3.851840 5.494832 4.487595 4.900128 2.434839 5.895631 1.387036 2.760184 0.000000 4.490883 7.961947 4.109169 4.754696 2.344215 5.963933 6.949361 7.818988 3.820452 4.878734 4.636245 4.943080 2.431712 4.813772 2.759578 1.382154 2.403706 0.000000 3.953781 6.691638 4.978530 5.049013 1.363367 6.462735 7.274631 8.481076 4.334549 5.688847 5.060232 5.399340 2.807297 5.781802 2.392065 2.389443 1.386750 1.386480 0.000000 5.728668 12.901550 3.028759 3.715251 8.623188 1.333539 2.182449 1.309997 3.256891 3.764431 2.490471 4.386417 4.628878 5.027991 5.612248 5.259419 6.882684 6.585646 7.295929 0.000000 5.848739 13.499373 4.399360 4.025685 9.745143 2.055958 1.306169 1.346276 4.215409 4.733426 3.443798 4.818523 5.658471 6.177848 6.313229 6.627945 7.676688 7.933871 8.392085 2.062024 0.000000 5.300933 4.485462 7.319405 7.153917 1.373991 8.500604 9.203372 10.605768 6.549182 8.027520 7.069684 7.589896 5.042971 8.097972 4.229785 4.734584 2.860427 3.575760 2.372396 9.433504 10.404698 0.000000 5.233971 3.986941 7.552692 7.352548 2.409912 8.305303 8.977189 10.442475 6.664837 8.436754 6.883303 8.017796 5.249414 8.703329 4.371361 5.096749 3.154301 4.108797 2.972077 9.280740 10.201731 1.388416 0.000000 6.143872 3.986941 8.400737 8.081513 2.360993 9.676116 10.305206 11.780603 7.631393 8.959852 8.263347 8.405771 6.131560 8.935550 5.236227 5.853562 3.854001 4.674129 3.476470 10.640024 11.521675 1.385198 2.411411 0.000000 6.024515 2.699084 8.810641 8.432987 3.663876 9.335280 9.900888 11.490849 7.833486 9.688675 7.946685 9.169329 6.472777 10.016422 5.464124 6.439676 4.286786 5.487262 4.303228 10.374116 11.156531 2.396464 1.385151 2.780393 0.000000 6.840680 2.698834 9.553911 9.084657 3.633914 10.581049 11.128005 12.726654 8.678245 10.154460 9.175341 9.519083 7.213651 10.224628 6.186394 7.058462 4.833011 5.925541 4.670500 11.612872 12.383674 2.397181 2.783297 1.386695 2.412685 0.000000 6.774213 1.731878 9.723895 9.229652 4.126122 10.414724 10.930846 12.581539 8.754761 10.470515 9.022138 9.851691 7.347912 10.700744 6.270476 7.296423 4.997795 6.251941 4.989539 11.479997 12.203345 2.753585 2.395035 2.393256 1.386847 1.385188 0.000000 5.737542 13.050933 2.049745 2.819760 8.004815 3.562161 4.108666 3.841601 2.978965 1.094687 3.835010 2.165200 4.177921 2.144062 5.305521 4.591041 6.480499 5.902165 6.728933 3.376402 4.200098 9.067678 9.412750 10.023968 10.647393 11.198592 11.469556 0.000000 4.104796 10.345252 2.627050 3.325476 6.208295 2.066811 3.249415 3.935730 2.146861 3.982524 1.089580 4.319638 2.719376 5.026779 3.563179 3.271735 4.613760 4.377537 4.945261 2.704581 4.092946 6.917535 6.655311 8.196245 7.755731 9.118325 8.911882 4.342565 0.000000 2.778602 9.781364 3.329291 2.721337 6.290941 2.057811 2.556310 4.203377 2.175788 4.348528 1.087377 4.068006 2.753691 5.610087 2.991388 3.880347 4.205361 4.877011 5.007293 3.304504 3.774022 6.773257 6.451990 7.939847 7.387529 8.725251 8.467164 4.723903 1.755848 0.000000 4.600805 12.155769 3.205288 2.046250 7.622799 4.287601 4.324092 5.098066 3.163470 2.194504 4.279530 1.088621 4.058186 3.141745 4.640600 4.891929 5.794067 6.004261 6.388670 4.758084 4.794886 8.504381 8.939125 9.247937 10.037176 10.322519 10.671269 2.383772 5.144330 4.720114 0.000000 3.942837 10.787028 2.878985 2.081282 5.980564 4.740902 5.123726 6.049328 2.716656 2.181204 4.180675 1.097296 2.931991 2.623837 3.470454 3.551884 4.392759 4.465557 4.819717 5.348007 5.861108 6.931611 7.513158 7.632030 8.665884 8.777729 9.231527 3.039846 4.852708 4.583417 1.774063 0.000000 6.790133 12.938147 2.720047 4.376701 7.317732 5.305774 6.213506 5.804898 3.988360 2.160737 5.086610 3.491432 4.469586 1.089862 5.743840 4.102107 6.531047 5.128950 6.262934 5.026867 6.420242 8.588079 9.152030 9.490399 10.500349 10.801256 11.246190 2.490782 5.163870 6.045144 4.076882 3.675025 0.000000 6.605510 13.064594 3.365449 4.119653 7.626417 5.779719 6.386424 6.300977 4.286173 2.137734 5.607004 2.832004 4.785891 1.090756 5.817514 4.738367 6.632851 5.703659 6.578768 5.721332 6.632897 8.832403 9.518873 9.563063 10.806942 10.852142 11.407799 2.470207 5.989241 6.413987 3.078790 2.842938 1.758130 0.000000 5.691864 11.516031 2.726755 3.751126 5.935922 5.494200 6.319340 6.531297 3.494675 2.163834 4.906144 2.787350 3.499019 1.090921 4.552835 3.143015 5.175255 3.981321 4.928101 5.642991 6.839861 7.186470 7.890926 7.967362 9.211327 9.282229 9.827965 3.064147 5.110573 5.654797 3.554996 2.455077 1.770563 1.764792 0.000000 4.872902 9.943296 2.354709 3.853146 4.461627 4.632693 5.775078 6.154480 2.714362 3.256351 3.596331 3.881874 2.141103 3.229202 3.357518 1.080263 3.840264 2.118992 3.359197 4.928055 6.517954 5.657954 6.023266 6.772409 7.383901 8.010450 8.263876 4.149656 3.286281 4.279164 4.951723 3.779502 3.309016 4.277510 2.733529 0.000000 2.749988 5.757589 5.790382 4.994027 2.697141 6.577995 7.035166 8.711577 4.708963 6.394578 5.236365 5.628738 3.403864 6.841513 2.138361 3.841527 1.081611 3.391848 2.156712 7.686446 8.288542 2.626085 2.825166 3.397823 3.696741 4.160889 4.271860 7.357052 5.434748 4.771020 6.420666 5.086636 7.536663 7.509102 6.119330 4.921696 0.000000 5.572411 8.291631 4.712402 5.664496 2.566414 6.741877 7.811796 8.475757 4.673515 5.446002 5.469386 5.711115 3.406921 5.128778 3.841279 2.142950 3.385557 1.081730 2.146244 7.216737 8.720891 3.871478 4.494375 4.888089 5.866200 6.173822 6.574563 6.446240 5.077939 5.805624 6.773080 5.214303 5.271948 6.012209 4.251789 2.440202 4.290640 0.000000 6.193793 12.972386 2.875784 4.178530 8.434991 2.123697 3.208583 2.133105 3.432702 3.758434 2.817281 4.682932 4.640158 4.784049 5.778550 4.985467 6.945598 6.282765 7.154478 1.077899 3.118854 9.330474 9.211609 10.571915 10.369082 11.600075 11.496423 3.443011 2.655726 3.774633 5.195834 5.553659 4.574041 5.572956 5.377071 4.472233 7.838155 6.775605 0.000000 6.482376 14.212079 5.372705 4.761293 10.658533 3.095148 2.083194 2.134095 5.150191 5.544936 4.431181 5.495816 6.584528 6.985678 7.138861 7.617971 8.509793 8.914334 9.307396 3.103332 1.078658 11.271009 11.054901 12.347953 11.953800 13.168044 12.972985 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4014094 0.0668623 0.0618610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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2.422446 6.461544 1.452564 2.464162 3.603951 1.538647 3.489967 0.000000 4.243409 11.441954 2.317809 1.437264 6.747486 3.840154 4.235788 4.924803 2.277282 1.523503 3.579077 0.000000 2.781390 8.948045 2.429321 2.448580 4.197733 3.826896 4.682336 5.796551 1.536665 3.364844 2.531614 3.094806 0.000000 6.301698 12.679721 2.435286 3.650963 7.209630 4.985185 5.812807 5.569958 3.543435 1.512752 4.779476 2.565062 4.125840 0.000000 1.770664 7.750752 3.754134 3.055393 3.685779 4.574266 5.164199 6.679950 2.592326 4.545340 3.238103 3.895570 1.400364 5.349909 0.000000 4.048197 9.037574 2.732280 3.573333 3.635527 4.766708 5.809100 6.561196 2.539436 3.687703 3.522880 3.796315 1.400660 3.955545 2.382512 0.000000 2.680908 6.548683 4.866388 4.378761 2.435751 5.900990 6.527850 8.020251 3.876467 5.655796 4.509910 5.032719 2.447594 6.218227 1.392123 2.774400 0.000000 4.539289 8.051152 4.113642 4.757018 2.361594 6.047182 7.050564 7.914177 3.836010 4.980291 4.714821 4.954165 2.443206 5.049637 2.771171 1.387442 2.416308 0.000000 3.989920 6.734225 4.999311 5.076134 1.382285 6.522613 7.351986 8.555523 4.353185 5.827725 5.111449 5.472859 2.817242 6.082356 2.398062 2.397282 1.391847 1.391893 0.000000 5.739282 13.015552 3.023389 3.689229 8.711003 1.343794 2.210224 1.327129 3.259856 3.599983 2.514700 4.301607 4.661995 4.824812 5.633962 5.334598 6.922764 6.671481 7.360585 0.000000 5.874430 13.566552 4.490102 4.068236 9.853241 2.094876 1.320765 1.362756 4.281793 4.669375 3.493642 4.828355 5.731239 6.073759 6.367246 6.733956 7.741530 8.044423 8.480167 2.099650 0.000000 5.297569 4.517066 7.364108 7.186657 1.396409 8.586104 9.289163 10.710377 6.585380 8.180631 7.146449 7.671877 5.068653 8.425681 4.228688 4.779282 2.845774 3.625932 2.395598 9.535875 10.506737 0.000000 5.402146 4.023784 7.723095 7.570048 2.417468 8.559634 9.246706 10.718747 6.855405 8.709370 7.120074 8.263639 5.415376 9.108388 4.522109 5.250671 3.270313 4.232603 3.070935 9.543669 10.487563 1.391906 0.000000 5.940477 4.024853 8.313978 7.914177 2.390361 9.597849 10.201213 11.715548 7.509215 8.966880 8.188856 8.299463 6.013674 9.154042 5.075237 5.792667 3.702882 4.654004 3.420467 10.590027 11.433553 1.388680 2.425485 0.000000 6.127219 2.730394 8.959234 8.611328 3.682969 9.562714 10.133403 11.745066 7.991752 9.930710 8.154591 9.381640 6.603729 10.399938 5.565864 6.575251 4.353140 5.601762 4.379376 10.618996 11.409558 2.403108 1.391761 2.799360 0.000000 6.614479 2.729548 9.479392 8.922173 3.667070 10.509955 11.019443 12.669039 8.565919 10.163039 9.110206 9.419127 7.108828 10.444598 6.030622 7.020600 4.692833 5.930383 4.635339 11.575941 12.292834 2.402932 2.799929 1.394133 2.431570 0.000000 6.681323 1.767168 9.748088 9.219703 4.145137 10.475381 10.970618 12.664229 8.761207 10.580827 9.075767 9.893762 7.344921 10.991085 6.222665 7.335410 4.942222 6.304707 4.999788 11.570239 12.264061 2.749899 2.399222 2.399085 1.392632 1.390633 0.000000 5.793264 13.093095 2.063357 2.758863 8.125373 3.342413 3.943158 3.553296 2.938003 1.094531 3.696378 2.161347 4.213524 2.162911 5.361909 4.643192 6.564553 5.980332 6.818394 3.072943 3.995211 9.166118 9.618879 9.978991 10.815434 11.143057 11.506232 0.000000 4.085929 10.477555 2.610301 3.340583 6.300241 2.076916 3.278091 3.976942 2.140962 3.950632 1.089549 4.325609 2.749612 5.033096 3.563602 3.374236 4.640764 4.487078 5.015142 2.735735 4.140821 7.029182 6.902739 8.189894 7.985145 9.128035 9.017739 4.197788 0.000000 2.725879 9.847965 3.348988 2.747382 6.364729 2.065869 2.568969 4.233302 2.181978 4.343657 1.086079 4.107462 2.775062 5.663383 2.982608 3.953877 4.221295 4.958738 5.059872 3.330711 3.806169 6.849373 6.708753 7.850831 7.612140 8.643511 8.518037 4.585554 1.770847 0.000000 4.792974 12.160799 3.245720 2.055560 7.689173 4.278594 4.373163 5.025504 3.199017 2.200598 4.299792 1.088318 4.107150 3.136727 4.754502 4.876024 5.901127 6.000265 6.439710 4.679469 4.800762 8.553780 9.164821 9.088630 10.224342 10.162103 10.668499 2.410856 5.151621 4.746919 0.000000 4.208374 10.849223 2.815616 2.087534 6.044675 4.717310 5.177906 5.970266 2.706743 2.177492 4.181670 1.095882 2.958044 2.672952 3.621997 3.459567 4.536329 4.406605 4.866293 5.247032 5.873100 6.997513 7.735158 7.520033 8.862507 8.680592 9.271976 3.056866 4.829944 4.618363 1.791524 0.000000 7.029489 13.269216 2.706769 4.401532 7.672666 5.175204 6.131746 5.529914 4.042221 2.155665 5.063138 3.499808 4.663409 1.092308 5.990210 4.315768 6.834884 5.403232 6.575366 4.765544 6.258577 8.938159 9.549748 9.761009 10.879542 11.070026 11.558392 2.494529 5.123578 6.048993 4.073132 3.709463 0.000000 6.922272 13.391534 3.379369 4.162314 7.989493 5.675697 6.328152 6.025495 4.365035 2.143559 5.615649 2.855206 4.996804 1.093760 6.115624 4.915594 6.982838 5.944459 6.900901 5.478577 6.476102 9.187021 9.949889 9.804864 11.215318 11.091299 11.719592 2.504343 5.984101 6.453568 3.068030 2.936565 1.770490 0.000000 6.058422 11.898395 2.695933 3.821665 6.317108 5.470485 6.353410 6.374259 3.595175 2.154902 4.975967 2.797422 3.749240 1.092744 4.899189 3.337823 5.570099 4.241042 5.284003 5.494488 6.794371 7.571675 8.345953 8.252835 9.651397 9.575021 10.186516 3.069958 5.164219 5.771143 3.536935 2.482390 1.779006 1.777768 0.000000 4.915510 10.046698 2.309541 3.803267 4.494267 4.714175 5.875057 6.244222 2.701212 3.258558 3.677792 3.786934 2.137743 3.293588 3.362986 1.080718 3.855108 2.134452 3.374364 5.009257 6.625485 5.720992 6.188544 6.739485 7.539854 8.002898 8.330687 4.166828 3.410821 4.357629 4.863839 3.575603 3.442935 4.329869 2.748538 0.000000 2.775597 5.661194 5.839980 5.072256 2.705898 6.604722 7.079430 8.755752 4.740579 6.573905 5.248345 5.798555 3.420030 7.190827 2.149216 3.855243 1.080936 3.400027 2.156400 7.719711 8.345294 2.567525 2.895172 3.194725 3.709768 3.954513 4.152106 7.451681 5.444451 4.773661 6.567584 5.290086 7.858129 7.898379 6.547237 4.935947 0.000000 5.621641 8.410505 4.717358 5.660196 2.566590 6.849160 7.933805 8.598435 4.695683 5.537113 5.570445 5.694604 3.424389 5.340471 3.853993 2.156288 3.393873 1.082840 2.145502 7.331058 8.854810 3.926638 4.586910 4.916006 5.969338 6.228246 6.650957 6.538803 5.220043 5.909366 6.743168 5.108164 5.552693 6.227385 4.456952 2.474021 4.291232 0.000000 6.198478 13.118586 2.807934 4.119035 8.519310 2.129707 3.236228 2.152717 3.404306 3.540779 2.835948 4.546203 4.655825 4.511165 5.787618 5.049309 6.977508 6.362832 7.213307 1.077480 3.156110 9.441063 9.467708 10.551702 10.616360 11.600448 11.610442 3.114445 2.694207 3.804511 5.069840 5.388187 4.238950 5.266969 5.153809 4.546839 7.863226 6.889540 0.000000 6.513436 14.257042 5.476707 4.819135 10.764811 3.135260 2.099422 2.153775 5.225509 5.499270 4.482127 5.527159 6.661236 6.890439 7.198181 7.723117 8.576831 9.022712 9.394805 3.141260 1.078790 11.365506 11.340762 12.239502 12.203617 13.051299 13.017508 4.757796 5.176084 4.660213 5.316103 6.581668 7.114990 7.173454 7.650637 7.646363 9.109546 9.860542 4.169101 0.000000 5.262563 4.885841 7.209938 7.261721 2.650288 7.935301 8.700864 10.064687 6.392024 8.320171 6.504135 8.024228 5.020336 8.763493 4.290547 4.819652 3.231789 3.913445 2.979448 8.862119 9.907485 2.148683 1.083038 3.401383 2.155609 3.882866 3.388397 9.179246 6.160960 6.136212 8.973752 7.604534 9.110636 9.675905 8.067560 5.689601 3.119886 4.269805 8.734992 10.795973 0.000000 6.201077 4.888300 8.287684 7.880754 2.604578 9.809723 10.414120 11.863940 7.577214 8.787666 8.436464 8.086640 6.103712 8.844701 5.268956 5.811848 3.969176 4.680964 3.587405 10.756839 11.607850 2.143664 3.400427 1.082805 3.882022 2.158984 3.388691 9.832517 8.499691 8.185092 8.833116 7.210536 9.495661 9.408230 7.894081 6.702718 3.597224 4.872281 10.704869 12.407149 4.285096 0.000000 6.533839 2.870098 9.428942 9.106308 4.564383 9.773840 10.319834 11.941113 8.430560 10.487878 8.402561 9.986635 7.126021 11.041353 6.105132 7.159970 5.023034 6.277543 5.130666 10.833332 11.590184 3.388206 2.151604 3.881678 1.082337 3.410476 2.156054 11.315853 8.173401 7.799358 10.832550 9.557878 11.473200 11.898939 10.351269 8.097539 4.402276 6.658345 10.844248 12.367835 2.490241 4.964357 0.000000 7.322430 2.869682 10.286895 9.617655 4.541129 11.362053 11.814138 13.506089 9.372216 10.871623 9.986695 10.045472 7.936735 11.113234 6.838557 7.870704 5.535117 6.789336 5.512588 12.444516 13.087385 3.387546 3.882184 2.153956 3.410813 1.082271 2.154322 11.861906 10.067709 9.509572 10.724741 9.254503 11.789028 11.688823 10.222782 8.847242 4.761152 7.064935 12.498628 13.810683 4.965135 2.495089 4.302209 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3992229 0.0658660 0.0607925 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2678.6374747006 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 -0.0510743091 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.3880908267 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 -0.0514655430 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.9418772801 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 -0.0516041643 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.5605574560 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 -0.0515615304 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.0048444623 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 -0.0515422983 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.6638416847 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 -0.0515509372 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.4201121298 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 -0.0515508437 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.8587716370 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 -0.0515117304 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.7893344818 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 -0.0514511039 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.5874944741 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 -0.0514411590 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.3709648579 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 -0.0514310057 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.5526808653 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 -0.0514295047 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.8431243566 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 -0.0514122634 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.2527436729 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 -0.0514277435 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.7613152398 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 -0.0514313340 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.3910242870 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 -0.0514369455 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.4894203924 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 -0.0514395229 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.5330025415 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 -0.0514443977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.7651279800 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 -0.0514549746 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.8323787794 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 -0.0514556086 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.5960923071 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 -0.0514467213 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.8850855586 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 -0.0514568186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.8854969269 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 -0.0514558692 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.6021177499 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 -0.0514466054 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.8722095478 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 -0.0514553108 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= 1.21D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.35D-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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37351860402 -2044.62671731435 -0.253198710329 -2044.92847701156 -0.301759697211 -2044.94930519355 -0.020828181991 -2044.96091088671 -0.011605693158 -2044.96131024637 -0.000399359667 -2044.96136631290 -0.000056066526 -2044.96136904545 -0.000002732550 -2044.96136928674 -0.000000241285 -2044.96136932532 -0.000000038583 -2044.96136932735 -0.000000002030 -2044.96136932801 -0.000000000659 -2044.96136932802 -0.000000000008 -2044.96136932812 -0.000000000107 -2044.96136932774 0.000000000385 -2044.96136933 15 2.039031472023e+03 -1.022488409224e+04 3.432697077758e+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. -9.55098219e-01 2.26521083e+00 -5.41054455e-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 -0.002315564 0.014072937 -0.008481067 -0.014130622 0.005937515 -0.001872507 0.004988227 -0.005115207 0.013649646 0.001003980 0.012578172 -0.009667673 0.000343703 -0.012615994 0.001582544 -0.007831973 -0.008905517 0.006175734 -0.008019021 0.011581419 -0.012909187 0.014663915 0.002532832 0.003631126 -0.012132887 0.001181369 0.009027868 0.008720001 -0.004653760 -0.006620113 -0.007807695 0.001387314 0.003876584 0.006065563 -0.007473937 -0.010638799 -0.000105040 -0.000744693 0.000600990 0.000366136 -0.004795533 -0.000077897 -0.000934806 -0.006180503 0.003487937 0.003484612 -0.003049375 0.003296687 -0.003730812 0.001664803 -0.003452314 0.001142991 -0.003847140 0.002131223 0.006473593 0.004214841 0.001075811 -0.001264352 -0.012460721 0.011004407 0.011646624 0.013915210 -0.006427525 -0.006774732 0.003526441 -0.001840000 0.001820576 0.002165268 0.004395670 0.000590791 -0.004066902 -0.002386430 -0.000649279 0.003859184 0.003209212 -0.002590221 -0.002537015 -0.004015440 0.007176737 -0.003094627 0.001010731 -0.000566250 0.001477005 0.000778717 0.001068569 -0.001886173 -0.000327826 0.000325381 -0.000427587 -0.001369274 0.000264991 0.001345491 0.000291750 -0.001431946 0.000267380 0.001775708 0.000711921 0.000492093 0.002189347 0.001485227 0.000073372 -0.002089181 -0.002000931 0.000818202 0.000312877 0.001683690 0.000979258 -0.000574355 -0.000534886 -0.000874935 0.000800331 -0.001460559 -0.000754960 0.000079481 -0.001035839 -0.000528576 -0.000615179 0.000143323 0.000386286 -0.000404260 0.001680866 -0.000822646 -0.000559521 0.001551181 -0.000431552 0.000105315 -0.000932760 0.000777942 0.000349732 -0.001152422 0.000033019 -0.000510878 0.014663915 0.005329128 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96602694782 -2044.96724346190 -0.001216514079 -2044.96724462684 -0.000001164935 -2044.96725573288 -0.000011106042 -2044.96725702527 -0.000001292387 -2044.96725714029 -0.000000115024 -2044.96725714956 -0.000000009276 -2044.96725715041 -0.000000000841 -2044.96725715058 -0.000000000174 -2044.96725715080 -0.000000000217 -2044.96725715064 0.000000000153 -2044.96725715 11 2.038170210898e+03 -1.017767983683e+04 3.409712568684e+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) PT317935.500S Tue Jul 6 00:38:30 2021 -8.58086641e-01 2.40436795e+00 -4.74846969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9672572 5.494E-9 2.229E-6 -13.256729,-0.3752804,13.6320094,-17.7699271,-6.6895193,4.1874283 C01 [X(C19H17Cl2N3O3)] -0.3222847 -2.562326 0.2709159 0.000000834 -0.000002263 -0.000003803 0.000000541 -0.000000618 -0.000003872 0.000000558 0.000000666 0.000000615 0.000000975 -0.000003045 0.000001180 0.000000708 -0.000000392 0.000003713 0.000001994 0.000000798 -0.000005242 -0.000001672 0.000000041 -0.000004988 -0.000000057 0.000002642 -0.000004110 -0.000000673 0.000001540 -0.000001311 -0.000000226 -0.000001065 0.000003117 -0.000001040 0.000002761 -0.000001828 0.000000797 -0.000002919 0.000000820 -0.000000735 -0.000000217 -0.000000021 0.000000071 -0.000000840 0.000004790 -0.000000052 -0.000001051 -0.000001224 -0.000000271 0.000000807 0.000002417 0.000000816 -0.000000154 -0.000000315 -0.000000784 0.000001641 0.000002812 -0.000000504 0.000000660 0.000001648 -0.000001631 0.000001960 -0.000000856 0.000001416 0.000000010 -0.000004153 -0.000001832 0.000001270 0.000000187 0.000000034 0.000001173 -0.000000728 0.000000297 -0.000001165 0.000001830 -0.000001211 0.000002021 -0.000003222 0.000001098 -0.000002372 0.000000041 -0.000000411 0.000000916 -0.000000687 0.000000375 -0.000000896 0.000001468 -0.000000162 0.000003741 -0.000002157 0.000000141 0.000001075 -0.000004360 0.000000911 -0.000005085 0.000000655 0.000000750 -0.000004143 0.000002258 -0.000000491 0.000000399 0.000005722 0.000000327 -0.000003079 0.000005815 -0.000000141 -0.000001444 0.000005606 -0.000000712 0.000002023 0.000003285 0.000000491 -0.000001283 -0.000001487 -0.000000816 0.000002230 0.000004841 -0.000000546 0.000003418 -0.000001106 0.000000437 -0.000000586 -0.000006347 -0.000000577 0.000003557 -0.000000959 0.000000298 -0.000002507 0.000002695 0.000000070 0.000002881 -0.000003143 0.000000606 -0.000003108 0.000000406 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-CIBELES2-315 PAULAPLA Optimization difenoconazole_RR CONF90 water EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF90 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF90/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 1.7707 1.7672 1.4237 1.4552 1.4179 1.4373 1.3823 1.3964 1.3631 1.4526 1.3438 1.3208 1.3271 1.3628 1.5386 1.5367 1.5235 1.5128 1.0945 1.0895 1.0861 1.0883 1.0959 1.4004 1.4007 1.0923 1.0938 1.0927 1.3921 1.3874 1.0807 1.3918 1.0809 1.3919 1.0828 1.0775 1.0788 1.3919 1.3887 1.3918 1.083 1.3941 1.0828 1.3926 1.0823 1.3906 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 -10.466 -128.1687 110.7421 -12.4033 -135.4634 103.4862 30.743 147.0059 -89.4006 -37.9508 -158.5404 80.8788 -19.6956 162.4149 -66.7896 116.3808 -174.5534 -0.7563 95.503 -145.4774 -27.3403 -77.0609 41.9587 160.0958 0.8692 -179.9488 174.1912 -6.6268 0.4214 -179.2049 -0.5656 -179.7072 0.0748 179.6942 60.1053 -59.4199 -178.9107 -54.9572 -174.4823 66.0269 -179.1677 61.3071 -58.1837 -170.5572 9.9904 -52.9645 127.583 70.1525 -109.2999 30.1929 146.8344 -87.8246 149.7704 -93.5881 31.7529 -83.4827 33.1589 158.4998 -61.0558 179.7375 59.8171 -176.0622 64.7311 -55.1893 57.6382 -61.5685 178.5112 0.6244 -179.8524 -179.9078 -0.3847 179.5085 -0.5041 0.0168 -179.9958 -179.8244 0.4462 0.6224 -179.107 0.1018 -179.9452 -179.8855 0.0675 -178.2997 -0.4869 1.4277 179.2405 178.0798 0.1375 -1.8738 -179.8162 -177.0299 3.2287 -0.3039 179.9547 176.7479 -3.2772 -0.0408 179.934 0.3205 179.9555 -179.9398 -0.3048 0.3588 -179.943 -179.6158 0.0824 179.9524 0.0003 0.3187 -179.6334 179.7052 -0.3427 0.008 179.9601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00166 0.00260 0.00354 0.00428 0.00716 0.00804 0.00845 0.01350 0.01542 0.01693 0.01753 0.01765 0.01841 0.01849 0.02076 0.02153 0.02330 0.02366 0.02555 0.02584 0.02666 0.02749 0.02834 0.02946 0.03013 0.03081 0.03522 0.03662 0.03732 0.04186 0.04195 0.04410 0.04517 0.04697 0.05234 0.05253 0.05807 0.05985 0.07034 0.07264 0.08382 0.08714 0.09024 0.10312 0.10357 0.10645 0.10931 0.11048 0.11100 0.11460 0.11543 0.11654 0.11772 0.11947 0.12162 0.12262 0.12337 0.14681 0.14795 0.15327 0.15361 0.16065 0.17413 0.17525 0.17841 0.18076 0.19344 0.19379 0.19448 0.20709 0.20824 0.21129 0.21903 0.22462 0.22502 0.23547 0.24237 0.24667 0.25016 0.25034 0.25467 0.28083 0.29000 0.29179 0.29604 0.30171 0.30457 0.31524 0.32972 0.33208 0.33498 0.33556 0.34176 0.34295 0.34433 0.34611 0.34959 0.35473 0.35972 0.36062 0.36134 0.36219 0.36285 0.36308 0.36589 0.36956 0.37129 0.37493 0.38263 0.38561 0.39822 0.40970 0.41230 0.41820 0.43240 0.45059 0.45758 0.46576 0.46778 0.48535 0.48730 0.51038 0.52046 0.54159 0.54831 Angle between quadratic step and forces= 81.65 degrees. 1 2 0.00035559 0.00000007 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 3.34607 3.33946 2.69040 2.74998 2.67952 2.71604 2.61214 2.63883 2.57581 2.74495 2.53940 2.49588 2.50791 2.57524 2.90762 2.90388 2.87900 2.85869 2.06836 2.05895 2.05239 2.05662 2.07092 2.64630 2.64686 2.06416 2.06691 2.06499 2.63073 2.62188 2.04226 2.63021 2.04267 2.63030 2.04627 2.03614 2.03862 2.63032 2.62423 2.63005 2.04665 2.63453 2.04620 2.63169 2.04532 2.62792 2.04520 1.91164 1.84654 2.07891 2.13103 1.91071 2.23549 1.79091 1.79102 1.84880 1.88198 1.92396 1.91934 1.95259 1.93407 1.78291 1.92438 1.87092 2.01242 1.92360 1.93894 1.95201 1.89774 1.88605 1.88278 1.94254 1.90183 1.79232 1.88779 1.92449 1.98583 1.94464 1.92358 2.16173 2.08722 2.03420 1.93117 1.91290 1.92965 1.88795 1.90260 1.89879 2.13214 2.01397 2.13705 2.13623 2.06655 2.08040 2.07597 2.09743 2.10978 2.08053 2.11359 2.08907 2.14342 2.03682 2.10235 1.92718 2.14335 2.21255 2.00484 2.12487 2.15345 2.09830 2.06378 2.11974 2.08350 2.09400 2.10567 2.08430 2.09084 2.10805 2.07709 2.10000 2.10608 2.07644 2.10044 2.10629 2.07845 2.07947 2.12526 -0.18267 -2.23697 1.93281 -0.21648 -2.36428 1.80618 0.53657 2.56574 -1.56034 -0.66237 -2.76705 1.41160 -0.34375 2.83467 -1.16570 2.03123 -3.04653 -0.01320 1.66684 -2.53906 -0.47718 -1.34497 0.73232 2.79420 0.01517 -3.14070 3.04021 -0.11566 0.00735 -3.12771 -0.00987 -3.13648 0.00131 3.13625 1.04904 -1.03707 -3.12258 -0.95918 -3.04529 1.15239 -3.12707 1.07001 -1.01550 -2.97678 0.17436 -0.92441 2.22674 1.22439 -1.90764 0.52697 2.56274 -1.53283 2.61399 -1.63342 0.55419 -1.45705 0.57873 2.76634 -1.06563 3.13701 1.04401 -3.07287 1.12977 -0.96323 1.00598 -1.07457 3.11561 0.01090 -3.13902 -3.13998 -0.00671 3.13301 -0.00880 0.00029 -3.14152 -3.13853 0.00779 0.01086 -3.12601 0.00178 -3.14064 -3.13959 0.00118 -3.11192 -0.00850 0.02492 3.12834 3.10808 0.00240 -0.03270 -3.13838 -3.08975 0.05635 -0.00530 3.14080 3.08483 -0.05720 -0.00071 3.14044 0.00559 3.14082 -3.14054 -0.00532 0.00626 -3.14060 -3.13489 0.00144 3.14076 0.00000 0.00556 -3.13520 3.13645 -0.00598 0.00014 3.14090 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0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 3.34607 3.33947 2.69040 2.74997 2.67952 2.71604 2.61215 2.63883 2.57581 2.74495 2.53940 2.49589 2.50791 2.57523 2.90762 2.90388 2.87900 2.85869 2.06837 2.05895 2.05239 2.05662 2.07092 2.64631 2.64686 2.06416 2.06691 2.06499 2.63073 2.62189 2.04226 2.63021 2.04267 2.63029 2.04627 2.03614 2.03862 2.63032 2.62423 2.63005 2.04665 2.63453 2.04620 2.63169 2.04532 2.62792 2.04520 1.91164 1.84654 2.07893 2.13104 1.91071 2.23549 1.79091 1.79102 1.84880 1.88198 1.92395 1.91934 1.95258 1.93408 1.78291 1.92437 1.87092 2.01242 1.92360 1.93894 1.95201 1.89773 1.88606 1.88279 1.94254 1.90183 1.79232 1.88780 1.92450 1.98584 1.94464 1.92358 2.16173 2.08722 2.03420 1.93116 1.91290 1.92965 1.88795 1.90260 1.89879 2.13214 2.01397 2.13705 2.13623 2.06655 2.08040 2.07597 2.09743 2.10977 2.08053 2.11359 2.08907 2.14341 2.03683 2.10235 1.92717 2.14336 2.21255 2.00484 2.12487 2.15345 2.09833 2.06375 2.11974 2.08350 2.09401 2.10567 2.08430 2.09084 2.10805 2.07710 2.09999 2.10608 2.07645 2.10044 2.10628 2.07846 2.07947 2.12526 -0.18261 -2.23690 1.93287 -0.21654 -2.36435 1.80611 0.53654 2.56571 -1.56035 -0.66238 -2.76707 1.41158 -0.34415 2.83431 -1.16516 2.03180 -3.04659 -0.01319 1.66686 -2.53904 -0.47715 -1.34503 0.73226 2.79414 0.01516 -3.14070 3.04027 -0.11559 0.00735 -3.12772 -0.00986 -3.13649 0.00131 3.13626 1.04895 -1.03715 -3.12267 -0.95927 -3.04537 1.15230 -3.12715 1.06993 -1.01559 -2.97681 0.17433 -0.92444 2.22670 1.22436 -1.90768 0.52701 2.56279 -1.53278 2.61402 -1.63338 0.55423 -1.45701 0.57877 2.76639 -1.06561 3.13703 1.04402 -3.07284 1.12979 -0.96321 1.00600 -1.07455 3.11563 0.01091 -3.13901 -3.13997 -0.00670 3.13301 -0.00880 0.00028 -3.14152 -3.13853 0.00778 0.01086 -3.12601 0.00178 -3.14063 -3.13960 0.00118 -3.11189 -0.00851 0.02495 3.12832 3.10805 0.00241 -0.03274 -3.13838 -3.08973 0.05638 -0.00532 3.14079 3.08480 -0.05723 -0.00071 3.14044 0.00561 3.14082 -3.14053 -0.00532 0.00627 -3.14060 -3.13488 0.00143 3.14076 -0.00000 0.00558 -3.13519 3.13644 -0.00599 0.00014 3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001643 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.927521e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7707 1.7672 1.4237 1.4552 1.4179 1.4373 1.3823 1.3964 1.3631 1.4526 1.3438 1.3208 1.3271 1.3628 1.5386 1.5367 1.5235 1.5128 1.0945 1.0895 1.0861 1.0883 1.0959 1.4004 1.4007 1.0923 1.0938 1.0927 1.3921 1.3874 1.0807 1.3918 1.0809 1.3919 1.0828 1.0775 1.0788 1.3919 1.3887 1.3918 1.083 1.3941 1.0828 1.3926 1.0823 1.3906 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 26 109.5287 105.799 119.1125 122.0992 109.4756 128.0841 102.6117 102.6179 105.9287 107.8295 110.2347 109.9703 111.8751 110.8139 102.1533 110.2589 107.1956 115.3029 110.2143 111.0932 111.8419 108.7323 108.0629 107.8756 111.2995 108.9667 102.6926 108.1625 110.2654 113.7799 111.4198 110.2131 123.858 119.5889 116.5509 110.6477 109.6008 110.5606 108.1717 109.011 108.7927 122.1624 115.392 122.444 122.3971 118.4048 119.1981 118.9442 120.1739 120.8813 119.2054 121.0997 119.6948 122.8091 116.7012 120.4558 110.4191 122.8051 126.77 114.8689 121.7462 123.3838 120.2236 118.2458 121.4523 119.3757 119.9775 120.6462 119.4214 119.7962 120.7825 119.0087 120.3209 120.6693 118.9715 120.3465 120.6813 119.0865 119.1449 121.7686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.466 -128.1687 110.7421 -12.4033 -135.4634 103.4862 30.743 147.0059 -89.4006 -37.9508 -158.5404 80.8788 -19.6956 162.4149 -66.7896 116.3808 -174.5534 -0.7563 95.503 -145.4774 -27.3403 -77.0609 41.9587 160.0958 0.8692 -179.9488 174.1912 -6.6268 0.4214 -179.2049 -0.5656 -179.7072 0.0748 179.6942 60.1053 -59.4199 -178.9107 -54.9572 -174.4823 66.0269 -179.1677 61.3071 -58.1837 -170.5572 9.9904 -52.9645 127.583 70.1525 -109.2999 30.1929 146.8344 -87.8246 149.7704 -93.5881 31.7529 -83.4827 33.1589 158.4998 -61.0558 179.7375 59.8171 -176.0622 64.7311 -55.1893 57.6382 -61.5685 178.5112 0.6244 -179.8524 -179.9078 -0.3847 179.5085 -0.5041 0.0168 -179.9958 -179.8244 0.4462 0.6224 -179.107 0.1018 -179.9452 -179.8855 0.0675 -178.2997 -0.4869 1.4277 179.2405 178.0798 0.1375 -1.8738 -179.8162 -177.0299 3.2287 -0.3039 179.9547 176.7479 -3.2772 -0.0408 179.934 0.3205 179.9555 -179.9398 -0.3048 0.3588 -179.943 -179.6158 0.0824 179.9524 0.0003 0.3187 -179.6334 179.7052 -0.3427 0.008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2684.8722095478 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 -0.0514553108 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.952518 0.000000 4.604899 11.366515 0.000000 3.088722 10.695117 2.268373 0.000000 5.113370 5.912163 6.317529 6.424412 0.000000 4.470742 11.866660 2.856288 2.846261 7.885030 0.000000 4.586830 12.254778 3.929245 3.177333 8.711987 1.363060 0.000000 6.534401 14.059351 4.113042 4.396340 9.921996 2.193502 2.261720 0.000000 3.206848 10.303911 1.423699 1.417942 5.732654 2.477986 3.353822 4.317183 0.000000 5.202934 12.200240 1.455224 2.312796 7.106279 3.583455 4.323847 4.338546 2.351535 0.000000 3.424395 10.508622 2.394951 2.422446 6.461544 1.452564 2.464162 3.603951 1.538647 3.489967 0.000000 4.243409 11.441954 2.317809 1.437264 6.747486 3.840154 4.235788 4.924803 2.277282 1.523503 3.579077 0.000000 2.781390 8.948045 2.429321 2.448580 4.197733 3.826896 4.682336 5.796551 1.536665 3.364844 2.531614 3.094806 0.000000 6.301698 12.679721 2.435286 3.650963 7.209630 4.985185 5.812807 5.569958 3.543435 1.512752 4.779476 2.565062 4.125840 0.000000 1.770664 7.750752 3.754134 3.055393 3.685779 4.574266 5.164199 6.679950 2.592326 4.545340 3.238103 3.895570 1.400364 5.349909 0.000000 4.048197 9.037574 2.732280 3.573333 3.635527 4.766708 5.809100 6.561196 2.539436 3.687703 3.522880 3.796315 1.400660 3.955545 2.382512 0.000000 2.680908 6.548683 4.866388 4.378761 2.435751 5.900990 6.527850 8.020251 3.876467 5.655796 4.509910 5.032719 2.447594 6.218227 1.392123 2.774400 0.000000 4.539289 8.051152 4.113642 4.757018 2.361594 6.047182 7.050564 7.914177 3.836010 4.980291 4.714821 4.954165 2.443206 5.049637 2.771171 1.387442 2.416308 0.000000 3.989920 6.734225 4.999311 5.076134 1.382285 6.522613 7.351986 8.555523 4.353185 5.827725 5.111449 5.472859 2.817242 6.082356 2.398062 2.397282 1.391847 1.391893 0.000000 5.739282 13.015552 3.023389 3.689229 8.711003 1.343794 2.210224 1.327129 3.259856 3.599983 2.514700 4.301607 4.661995 4.824812 5.633962 5.334598 6.922764 6.671481 7.360585 0.000000 5.874430 13.566552 4.490102 4.068236 9.853241 2.094876 1.320765 1.362756 4.281793 4.669375 3.493642 4.828355 5.731239 6.073759 6.367246 6.733956 7.741530 8.044423 8.480167 2.099650 0.000000 5.297569 4.517066 7.364108 7.186657 1.396409 8.586104 9.289163 10.710377 6.585380 8.180631 7.146449 7.671877 5.068653 8.425681 4.228688 4.779282 2.845774 3.625932 2.395598 9.535875 10.506737 0.000000 5.402146 4.023784 7.723095 7.570048 2.417468 8.559634 9.246706 10.718747 6.855405 8.709370 7.120074 8.263639 5.415376 9.108388 4.522109 5.250671 3.270313 4.232603 3.070935 9.543669 10.487563 1.391906 0.000000 5.940477 4.024853 8.313978 7.914177 2.390361 9.597849 10.201213 11.715548 7.509215 8.966880 8.188856 8.299463 6.013674 9.154042 5.075237 5.792667 3.702882 4.654004 3.420467 10.590027 11.433553 1.388680 2.425485 0.000000 6.127219 2.730394 8.959234 8.611328 3.682969 9.562714 10.133403 11.745066 7.991752 9.930710 8.154591 9.381640 6.603729 10.399938 5.565864 6.575251 4.353140 5.601762 4.379376 10.618996 11.409558 2.403108 1.391761 2.799360 0.000000 6.614479 2.729548 9.479392 8.922173 3.667070 10.509955 11.019443 12.669039 8.565919 10.163039 9.110206 9.419127 7.108828 10.444598 6.030622 7.020600 4.692833 5.930383 4.635339 11.575941 12.292834 2.402932 2.799929 1.394133 2.431570 0.000000 6.681323 1.767168 9.748088 9.219703 4.145137 10.475381 10.970618 12.664229 8.761207 10.580827 9.075767 9.893762 7.344921 10.991085 6.222665 7.335410 4.942222 6.304707 4.999788 11.570239 12.264061 2.749899 2.399222 2.399085 1.392632 1.390633 0.000000 5.793264 13.093095 2.063357 2.758863 8.125373 3.342413 3.943158 3.553296 2.938003 1.094531 3.696378 2.161347 4.213524 2.162911 5.361909 4.643192 6.564553 5.980332 6.818394 3.072943 3.995211 9.166118 9.618879 9.978991 10.815434 11.143057 11.506232 0.000000 4.085929 10.477555 2.610301 3.340583 6.300241 2.076916 3.278091 3.976942 2.140962 3.950632 1.089549 4.325609 2.749612 5.033096 3.563602 3.374236 4.640764 4.487078 5.015142 2.735735 4.140821 7.029182 6.902739 8.189894 7.985145 9.128035 9.017739 4.197788 0.000000 2.725879 9.847965 3.348988 2.747382 6.364729 2.065869 2.568969 4.233302 2.181978 4.343657 1.086079 4.107462 2.775062 5.663383 2.982608 3.953877 4.221295 4.958738 5.059872 3.330711 3.806169 6.849373 6.708753 7.850831 7.612140 8.643511 8.518037 4.585554 1.770847 0.000000 4.792974 12.160799 3.245720 2.055560 7.689173 4.278594 4.373163 5.025504 3.199017 2.200598 4.299792 1.088318 4.107150 3.136727 4.754502 4.876024 5.901127 6.000265 6.439710 4.679469 4.800762 8.553780 9.164821 9.088630 10.224342 10.162103 10.668499 2.410856 5.151621 4.746919 0.000000 4.208374 10.849223 2.815616 2.087534 6.044675 4.717310 5.177906 5.970266 2.706743 2.177492 4.181670 1.095882 2.958044 2.672952 3.621997 3.459567 4.536329 4.406605 4.866293 5.247032 5.873100 6.997513 7.735158 7.520033 8.862507 8.680592 9.271976 3.056866 4.829944 4.618363 1.791524 0.000000 7.029489 13.269216 2.706769 4.401532 7.672666 5.175204 6.131746 5.529914 4.042221 2.155665 5.063138 3.499808 4.663409 1.092308 5.990210 4.315768 6.834884 5.403232 6.575366 4.765544 6.258577 8.938159 9.549748 9.761009 10.879542 11.070026 11.558392 2.494529 5.123578 6.048993 4.073132 3.709463 0.000000 6.922272 13.391534 3.379369 4.162314 7.989493 5.675697 6.328152 6.025495 4.365035 2.143559 5.615649 2.855206 4.996804 1.093760 6.115624 4.915594 6.982838 5.944459 6.900901 5.478577 6.476102 9.187021 9.949889 9.804864 11.215318 11.091299 11.719592 2.504343 5.984101 6.453568 3.068030 2.936565 1.770490 0.000000 6.058422 11.898395 2.695933 3.821665 6.317108 5.470485 6.353410 6.374259 3.595175 2.154902 4.975967 2.797422 3.749240 1.092744 4.899189 3.337823 5.570099 4.241042 5.284003 5.494488 6.794371 7.571675 8.345953 8.252835 9.651397 9.575021 10.186516 3.069958 5.164219 5.771143 3.536935 2.482390 1.779006 1.777768 0.000000 4.915510 10.046698 2.309541 3.803267 4.494267 4.714175 5.875057 6.244222 2.701212 3.258558 3.677792 3.786934 2.137743 3.293588 3.362986 1.080718 3.855108 2.134452 3.374364 5.009257 6.625485 5.720992 6.188544 6.739485 7.539854 8.002898 8.330687 4.166828 3.410821 4.357629 4.863839 3.575603 3.442935 4.329869 2.748538 0.000000 2.775597 5.661194 5.839980 5.072256 2.705898 6.604722 7.079430 8.755752 4.740579 6.573905 5.248345 5.798555 3.420030 7.190827 2.149216 3.855243 1.080936 3.400027 2.156400 7.719711 8.345294 2.567525 2.895172 3.194725 3.709768 3.954513 4.152106 7.451681 5.444451 4.773661 6.567584 5.290086 7.858129 7.898379 6.547237 4.935947 0.000000 5.621641 8.410505 4.717358 5.660196 2.566590 6.849160 7.933805 8.598435 4.695683 5.537113 5.570445 5.694604 3.424389 5.340471 3.853993 2.156288 3.393873 1.082840 2.145502 7.331058 8.854810 3.926638 4.586910 4.916006 5.969338 6.228246 6.650957 6.538803 5.220043 5.909366 6.743168 5.108164 5.552693 6.227385 4.456952 2.474021 4.291232 0.000000 6.198478 13.118586 2.807934 4.119035 8.519310 2.129707 3.236228 2.152717 3.404306 3.540779 2.835948 4.546203 4.655825 4.511165 5.787618 5.049309 6.977508 6.362832 7.213307 1.077480 3.156110 9.441063 9.467708 10.551702 10.616360 11.600448 11.610442 3.114445 2.694207 3.804511 5.069840 5.388187 4.238950 5.266969 5.153809 4.546839 7.863226 6.889540 0.000000 6.513436 14.257042 5.476707 4.819135 10.764811 3.135260 2.099422 2.153775 5.225509 5.499270 4.482127 5.527159 6.661236 6.890439 7.198181 7.723117 8.576831 9.022712 9.394805 3.141260 1.078790 11.365506 11.340762 12.239502 12.203617 13.051299 13.017508 4.757796 5.176084 4.660213 5.316103 6.581668 7.114990 7.173454 7.650637 7.646363 9.109546 9.860542 4.169101 0.000000 5.262563 4.885841 7.209938 7.261721 2.650288 7.935301 8.700864 10.064687 6.392024 8.320171 6.504135 8.024228 5.020336 8.763493 4.290547 4.819652 3.231789 3.913445 2.979448 8.862119 9.907485 2.148683 1.083038 3.401383 2.155609 3.882866 3.388397 9.179246 6.160960 6.136212 8.973752 7.604534 9.110636 9.675905 8.067560 5.689601 3.119886 4.269805 8.734992 10.795973 0.000000 6.201077 4.888300 8.287684 7.880754 2.604578 9.809723 10.414120 11.863940 7.577214 8.787666 8.436464 8.086640 6.103712 8.844701 5.268956 5.811848 3.969176 4.680964 3.587405 10.756839 11.607850 2.143664 3.400427 1.082805 3.882022 2.158984 3.388691 9.832517 8.499691 8.185092 8.833116 7.210536 9.495661 9.408230 7.894081 6.702718 3.597224 4.872281 10.704869 12.407149 4.285096 0.000000 6.533839 2.870098 9.428942 9.106308 4.564383 9.773840 10.319834 11.941113 8.430560 10.487878 8.402561 9.986635 7.126021 11.041353 6.105132 7.159970 5.023034 6.277543 5.130666 10.833332 11.590184 3.388206 2.151604 3.881678 1.082337 3.410476 2.156054 11.315853 8.173401 7.799358 10.832550 9.557878 11.473200 11.898939 10.351269 8.097539 4.402276 6.658345 10.844248 12.367835 2.490241 4.964357 0.000000 7.322430 2.869682 10.286895 9.617655 4.541129 11.362053 11.814138 13.506089 9.372216 10.871623 9.986695 10.045472 7.936735 11.113234 6.838557 7.870704 5.535117 6.789336 5.512588 12.444516 13.087385 3.387546 3.882184 2.153956 3.410813 1.082271 2.154322 11.861906 10.067709 9.509572 10.724741 9.254503 11.789028 11.688823 10.222782 8.847242 4.761152 7.064935 12.498628 13.810683 4.965135 2.495089 4.302209 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3992229 0.0658660 0.0607925 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= 1.21D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.35D-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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96725715075 -2044.96725715 1 2.038170211039e+03 -1.017767983483e+04 3.409712566549e+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. 13680 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= 3.32D+02 7.78D+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= 5.90D+01 9.37D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.59D-01 5.64D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.72D-03 3.63D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.66D-06 2.24D-04. 126 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.71D-08 1.03D-05. 62 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.55D-11 3.06D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.17D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 851 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 389.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 469.848 21.625 375.685 -19.521 -28.233 322.164 473.928 24.886 406.699 -24.856 -36.397 351.024 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT161499.100S Tue Jul 6 03:49:38 2021 -8.58086515e-01 2.40436835e+00 -4.74847374e-01 4.69848010e+02 2.16248789e+01 3.75684768e+02 -1.95207613e+01 -2.82330611e+01 3.22163689e+02 -4.5666 -0.0016 -0.0010 0.0012 3.1824 6.1935 10.8735 21.6850 25.7214 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF9 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RR CONF90 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.8722095478 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 -0.0514553108 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.952518 0.000000 4.604899 11.366515 0.000000 3.088722 10.695117 2.268373 0.000000 5.113370 5.912163 6.317529 6.424412 0.000000 4.470742 11.866660 2.856288 2.846261 7.885030 0.000000 4.586830 12.254778 3.929245 3.177333 8.711987 1.363060 0.000000 6.534401 14.059351 4.113042 4.396340 9.921996 2.193502 2.261720 0.000000 3.206848 10.303911 1.423699 1.417942 5.732654 2.477986 3.353822 4.317183 0.000000 5.202934 12.200240 1.455224 2.312796 7.106279 3.583455 4.323847 4.338546 2.351535 0.000000 3.424395 10.508622 2.394951 2.422446 6.461544 1.452564 2.464162 3.603951 1.538647 3.489967 0.000000 4.243409 11.441954 2.317809 1.437264 6.747486 3.840154 4.235788 4.924803 2.277282 1.523503 3.579077 0.000000 2.781390 8.948045 2.429321 2.448580 4.197733 3.826896 4.682336 5.796551 1.536665 3.364844 2.531614 3.094806 0.000000 6.301698 12.679721 2.435286 3.650963 7.209630 4.985185 5.812807 5.569958 3.543435 1.512752 4.779476 2.565062 4.125840 0.000000 1.770664 7.750752 3.754134 3.055393 3.685779 4.574266 5.164199 6.679950 2.592326 4.545340 3.238103 3.895570 1.400364 5.349909 0.000000 4.048197 9.037574 2.732280 3.573333 3.635527 4.766708 5.809100 6.561196 2.539436 3.687703 3.522880 3.796315 1.400660 3.955545 2.382512 0.000000 2.680908 6.548683 4.866388 4.378761 2.435751 5.900990 6.527850 8.020251 3.876467 5.655796 4.509910 5.032719 2.447594 6.218227 1.392123 2.774400 0.000000 4.539289 8.051152 4.113642 4.757018 2.361594 6.047182 7.050564 7.914177 3.836010 4.980291 4.714821 4.954165 2.443206 5.049637 2.771171 1.387442 2.416308 0.000000 3.989920 6.734225 4.999311 5.076134 1.382285 6.522613 7.351986 8.555523 4.353185 5.827725 5.111449 5.472859 2.817242 6.082356 2.398062 2.397282 1.391847 1.391893 0.000000 5.739282 13.015552 3.023389 3.689229 8.711003 1.343794 2.210224 1.327129 3.259856 3.599983 2.514700 4.301607 4.661995 4.824812 5.633962 5.334598 6.922764 6.671481 7.360585 0.000000 5.874430 13.566552 4.490102 4.068236 9.853241 2.094876 1.320765 1.362756 4.281793 4.669375 3.493642 4.828355 5.731239 6.073759 6.367246 6.733956 7.741530 8.044423 8.480167 2.099650 0.000000 5.297569 4.517066 7.364108 7.186657 1.396409 8.586104 9.289163 10.710377 6.585380 8.180631 7.146449 7.671877 5.068653 8.425681 4.228688 4.779282 2.845774 3.625932 2.395598 9.535875 10.506737 0.000000 5.402146 4.023784 7.723095 7.570048 2.417468 8.559634 9.246706 10.718747 6.855405 8.709370 7.120074 8.263639 5.415376 9.108388 4.522109 5.250671 3.270313 4.232603 3.070935 9.543669 10.487563 1.391906 0.000000 5.940477 4.024853 8.313978 7.914177 2.390361 9.597849 10.201213 11.715548 7.509215 8.966880 8.188856 8.299463 6.013674 9.154042 5.075237 5.792667 3.702882 4.654004 3.420467 10.590027 11.433553 1.388680 2.425485 0.000000 6.127219 2.730394 8.959234 8.611328 3.682969 9.562714 10.133403 11.745066 7.991752 9.930710 8.154591 9.381640 6.603729 10.399938 5.565864 6.575251 4.353140 5.601762 4.379376 10.618996 11.409558 2.403108 1.391761 2.799360 0.000000 6.614479 2.729548 9.479392 8.922173 3.667070 10.509955 11.019443 12.669039 8.565919 10.163039 9.110206 9.419127 7.108828 10.444598 6.030622 7.020600 4.692833 5.930383 4.635339 11.575941 12.292834 2.402932 2.799929 1.394133 2.431570 0.000000 6.681323 1.767168 9.748088 9.219703 4.145137 10.475381 10.970618 12.664229 8.761207 10.580827 9.075767 9.893762 7.344921 10.991085 6.222665 7.335410 4.942222 6.304707 4.999788 11.570239 12.264061 2.749899 2.399222 2.399085 1.392632 1.390633 0.000000 5.793264 13.093095 2.063357 2.758863 8.125373 3.342413 3.943158 3.553296 2.938003 1.094531 3.696378 2.161347 4.213524 2.162911 5.361909 4.643192 6.564553 5.980332 6.818394 3.072943 3.995211 9.166118 9.618879 9.978991 10.815434 11.143057 11.506232 0.000000 4.085929 10.477555 2.610301 3.340583 6.300241 2.076916 3.278091 3.976942 2.140962 3.950632 1.089549 4.325609 2.749612 5.033096 3.563602 3.374236 4.640764 4.487078 5.015142 2.735735 4.140821 7.029182 6.902739 8.189894 7.985145 9.128035 9.017739 4.197788 0.000000 2.725879 9.847965 3.348988 2.747382 6.364729 2.065869 2.568969 4.233302 2.181978 4.343657 1.086079 4.107462 2.775062 5.663383 2.982608 3.953877 4.221295 4.958738 5.059872 3.330711 3.806169 6.849373 6.708753 7.850831 7.612140 8.643511 8.518037 4.585554 1.770847 0.000000 4.792974 12.160799 3.245720 2.055560 7.689173 4.278594 4.373163 5.025504 3.199017 2.200598 4.299792 1.088318 4.107150 3.136727 4.754502 4.876024 5.901127 6.000265 6.439710 4.679469 4.800762 8.553780 9.164821 9.088630 10.224342 10.162103 10.668499 2.410856 5.151621 4.746919 0.000000 4.208374 10.849223 2.815616 2.087534 6.044675 4.717310 5.177906 5.970266 2.706743 2.177492 4.181670 1.095882 2.958044 2.672952 3.621997 3.459567 4.536329 4.406605 4.866293 5.247032 5.873100 6.997513 7.735158 7.520033 8.862507 8.680592 9.271976 3.056866 4.829944 4.618363 1.791524 0.000000 7.029489 13.269216 2.706769 4.401532 7.672666 5.175204 6.131746 5.529914 4.042221 2.155665 5.063138 3.499808 4.663409 1.092308 5.990210 4.315768 6.834884 5.403232 6.575366 4.765544 6.258577 8.938159 9.549748 9.761009 10.879542 11.070026 11.558392 2.494529 5.123578 6.048993 4.073132 3.709463 0.000000 6.922272 13.391534 3.379369 4.162314 7.989493 5.675697 6.328152 6.025495 4.365035 2.143559 5.615649 2.855206 4.996804 1.093760 6.115624 4.915594 6.982838 5.944459 6.900901 5.478577 6.476102 9.187021 9.949889 9.804864 11.215318 11.091299 11.719592 2.504343 5.984101 6.453568 3.068030 2.936565 1.770490 0.000000 6.058422 11.898395 2.695933 3.821665 6.317108 5.470485 6.353410 6.374259 3.595175 2.154902 4.975967 2.797422 3.749240 1.092744 4.899189 3.337823 5.570099 4.241042 5.284003 5.494488 6.794371 7.571675 8.345953 8.252835 9.651397 9.575021 10.186516 3.069958 5.164219 5.771143 3.536935 2.482390 1.779006 1.777768 0.000000 4.915510 10.046698 2.309541 3.803267 4.494267 4.714175 5.875057 6.244222 2.701212 3.258558 3.677792 3.786934 2.137743 3.293588 3.362986 1.080718 3.855108 2.134452 3.374364 5.009257 6.625485 5.720992 6.188544 6.739485 7.539854 8.002898 8.330687 4.166828 3.410821 4.357629 4.863839 3.575603 3.442935 4.329869 2.748538 0.000000 2.775597 5.661194 5.839980 5.072256 2.705898 6.604722 7.079430 8.755752 4.740579 6.573905 5.248345 5.798555 3.420030 7.190827 2.149216 3.855243 1.080936 3.400027 2.156400 7.719711 8.345294 2.567525 2.895172 3.194725 3.709768 3.954513 4.152106 7.451681 5.444451 4.773661 6.567584 5.290086 7.858129 7.898379 6.547237 4.935947 0.000000 5.621641 8.410505 4.717358 5.660196 2.566590 6.849160 7.933805 8.598435 4.695683 5.537113 5.570445 5.694604 3.424389 5.340471 3.853993 2.156288 3.393873 1.082840 2.145502 7.331058 8.854810 3.926638 4.586910 4.916006 5.969338 6.228246 6.650957 6.538803 5.220043 5.909366 6.743168 5.108164 5.552693 6.227385 4.456952 2.474021 4.291232 0.000000 6.198478 13.118586 2.807934 4.119035 8.519310 2.129707 3.236228 2.152717 3.404306 3.540779 2.835948 4.546203 4.655825 4.511165 5.787618 5.049309 6.977508 6.362832 7.213307 1.077480 3.156110 9.441063 9.467708 10.551702 10.616360 11.600448 11.610442 3.114445 2.694207 3.804511 5.069840 5.388187 4.238950 5.266969 5.153809 4.546839 7.863226 6.889540 0.000000 6.513436 14.257042 5.476707 4.819135 10.764811 3.135260 2.099422 2.153775 5.225509 5.499270 4.482127 5.527159 6.661236 6.890439 7.198181 7.723117 8.576831 9.022712 9.394805 3.141260 1.078790 11.365506 11.340762 12.239502 12.203617 13.051299 13.017508 4.757796 5.176084 4.660213 5.316103 6.581668 7.114990 7.173454 7.650637 7.646363 9.109546 9.860542 4.169101 0.000000 5.262563 4.885841 7.209938 7.261721 2.650288 7.935301 8.700864 10.064687 6.392024 8.320171 6.504135 8.024228 5.020336 8.763493 4.290547 4.819652 3.231789 3.913445 2.979448 8.862119 9.907485 2.148683 1.083038 3.401383 2.155609 3.882866 3.388397 9.179246 6.160960 6.136212 8.973752 7.604534 9.110636 9.675905 8.067560 5.689601 3.119886 4.269805 8.734992 10.795973 0.000000 6.201077 4.888300 8.287684 7.880754 2.604578 9.809723 10.414120 11.863940 7.577214 8.787666 8.436464 8.086640 6.103712 8.844701 5.268956 5.811848 3.969176 4.680964 3.587405 10.756839 11.607850 2.143664 3.400427 1.082805 3.882022 2.158984 3.388691 9.832517 8.499691 8.185092 8.833116 7.210536 9.495661 9.408230 7.894081 6.702718 3.597224 4.872281 10.704869 12.407149 4.285096 0.000000 6.533839 2.870098 9.428942 9.106308 4.564383 9.773840 10.319834 11.941113 8.430560 10.487878 8.402561 9.986635 7.126021 11.041353 6.105132 7.159970 5.023034 6.277543 5.130666 10.833332 11.590184 3.388206 2.151604 3.881678 1.082337 3.410476 2.156054 11.315853 8.173401 7.799358 10.832550 9.557878 11.473200 11.898939 10.351269 8.097539 4.402276 6.658345 10.844248 12.367835 2.490241 4.964357 0.000000 7.322430 2.869682 10.286895 9.617655 4.541129 11.362053 11.814138 13.506089 9.372216 10.871623 9.986695 10.045472 7.936735 11.113234 6.838557 7.870704 5.535117 6.789336 5.512588 12.444516 13.087385 3.387546 3.882184 2.153956 3.410813 1.082271 2.154322 11.861906 10.067709 9.509572 10.724741 9.254503 11.789028 11.688823 10.222782 8.847242 4.761152 7.064935 12.498628 13.810683 4.965135 2.495089 4.302209 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3992229 0.0658660 0.0607925 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= 1.21D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.35D-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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96725715056 -2044.96725715060 -0.000000000044 -2044.96725715 2 2.038170210965e+03 -1.017767983501e+04 3.409712566796e+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. PT1969.100S Tue Jul 6 03:51:47 2021 GINC-CIBELES2-315 PAULAPLA 06-Jul-2021 0 Wavefunction difenoconazole_RR CONF90 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9672572 RMSD=3.647e-09 Dipole=-0.3222847,-2.5623262,0.2709161 Quadrupole=-13.2567301,-0.3752792,13.6320094,-17.7699267,-6.6895189,4.1874278 PG=C01 [X(C19H17Cl2N3O3)] 0 -0.0112004137 1.7249707128 -1.2036777841 0 -7.7261147793 -0.1259373347 -0.6589101541 0 3.5551085659 -0.4967983116 0.6805392324 0 2.9228389362 0.765947162 -1.094629375 0 -2.4114343443 -2.5360448955 0.289364926 0 3.7455465407 2.3146665963 1.1472048897 0 3.9681929012 3.3965405513 0.3485122663 0 5.8574754935 2.8230614957 1.4517392629 0 2.5291890759 0.3703406757 0.2088634695 0 4.4512737088 -0.8316731045 -0.4160119934 0 2.4835330689 1.5955075429 1.1385491764 0 3.6726900532 -0.3377285289 -1.6288132253 0 1.1773660925 -0.3603190265 0.2016712286 0 4.7611182155 -2.3123183002 -0.405759642 0 0.01462137 0.1558406249 -0.3836684207 0 1.0650915573 -1.6131972289 0.817739347 0 -1.1963281109 -0.5307674592 -0.3703785018 0 -0.1287271141 -2.3192009225 0.8544793791 0 -1.2606132026 -1.7709645612 0.2581257988 0 4.8826929688 1.9856655595 1.7831597679 0 5.2423374913 3.6628353404 0.5722569199 0 -3.6428541029 -1.9208087441 0.054742764 0 -4.1468657602 -0.993333817 0.9620268061 0 -4.3692881641 -2.3094544583 -1.0631483462 0 -5.4037117365 -0.4372366158 0.7427268593 0 -5.6318807816 -1.7611195309 -1.2840453041 0 -6.1294890081 -0.829781658 -0.3791379598 0 5.3611095938 -0.2379097311 -0.2831917665 0 2.2753978595 1.2418640325 2.1478725336 0 1.7028939387 2.2888378903 0.8394448864 0 4.303597491 0.0379321323 -2.4321003169 0 2.9937025254 -1.108964257 -2.0097711021 0 5.2573765071 -2.5955465522 0.5251783562 0 5.4310274735 -2.552756229 -1.2362553656 0 3.8441661886 -2.897033042 -0.5125132364 0 1.9443041252 -2.0398203343 1.2791815566 0 -2.0680636607 -0.1040997184 -0.8462504034 0 -0.1919771838 -3.2862883319 1.3374730618 0 4.9489557909 1.1582229501 2.4701174926 0 5.7421666816 4.4897046824 0.0924185381 0 -3.5600613975 -0.7078791539 1.8264043902 0 -3.9507964311 -3.0323489452 -1.7521726206 0 -5.8107424451 0.2848159136 1.4387295834 0 -6.2113542584 -2.0540118331 -2.1499183787 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF9 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RR CONF90 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.8722095478 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 -0.0514553108 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.952518 0.000000 4.604899 11.366515 0.000000 3.088722 10.695117 2.268373 0.000000 5.113370 5.912163 6.317529 6.424412 0.000000 4.470742 11.866660 2.856288 2.846261 7.885030 0.000000 4.586830 12.254778 3.929245 3.177333 8.711987 1.363060 0.000000 6.534401 14.059351 4.113042 4.396340 9.921996 2.193502 2.261720 0.000000 3.206848 10.303911 1.423699 1.417942 5.732654 2.477986 3.353822 4.317183 0.000000 5.202934 12.200240 1.455224 2.312796 7.106279 3.583455 4.323847 4.338546 2.351535 0.000000 3.424395 10.508622 2.394951 2.422446 6.461544 1.452564 2.464162 3.603951 1.538647 3.489967 0.000000 4.243409 11.441954 2.317809 1.437264 6.747486 3.840154 4.235788 4.924803 2.277282 1.523503 3.579077 0.000000 2.781390 8.948045 2.429321 2.448580 4.197733 3.826896 4.682336 5.796551 1.536665 3.364844 2.531614 3.094806 0.000000 6.301698 12.679721 2.435286 3.650963 7.209630 4.985185 5.812807 5.569958 3.543435 1.512752 4.779476 2.565062 4.125840 0.000000 1.770664 7.750752 3.754134 3.055393 3.685779 4.574266 5.164199 6.679950 2.592326 4.545340 3.238103 3.895570 1.400364 5.349909 0.000000 4.048197 9.037574 2.732280 3.573333 3.635527 4.766708 5.809100 6.561196 2.539436 3.687703 3.522880 3.796315 1.400660 3.955545 2.382512 0.000000 2.680908 6.548683 4.866388 4.378761 2.435751 5.900990 6.527850 8.020251 3.876467 5.655796 4.509910 5.032719 2.447594 6.218227 1.392123 2.774400 0.000000 4.539289 8.051152 4.113642 4.757018 2.361594 6.047182 7.050564 7.914177 3.836010 4.980291 4.714821 4.954165 2.443206 5.049637 2.771171 1.387442 2.416308 0.000000 3.989920 6.734225 4.999311 5.076134 1.382285 6.522613 7.351986 8.555523 4.353185 5.827725 5.111449 5.472859 2.817242 6.082356 2.398062 2.397282 1.391847 1.391893 0.000000 5.739282 13.015552 3.023389 3.689229 8.711003 1.343794 2.210224 1.327129 3.259856 3.599983 2.514700 4.301607 4.661995 4.824812 5.633962 5.334598 6.922764 6.671481 7.360585 0.000000 5.874430 13.566552 4.490102 4.068236 9.853241 2.094876 1.320765 1.362756 4.281793 4.669375 3.493642 4.828355 5.731239 6.073759 6.367246 6.733956 7.741530 8.044423 8.480167 2.099650 0.000000 5.297569 4.517066 7.364108 7.186657 1.396409 8.586104 9.289163 10.710377 6.585380 8.180631 7.146449 7.671877 5.068653 8.425681 4.228688 4.779282 2.845774 3.625932 2.395598 9.535875 10.506737 0.000000 5.402146 4.023784 7.723095 7.570048 2.417468 8.559634 9.246706 10.718747 6.855405 8.709370 7.120074 8.263639 5.415376 9.108388 4.522109 5.250671 3.270313 4.232603 3.070935 9.543669 10.487563 1.391906 0.000000 5.940477 4.024853 8.313978 7.914177 2.390361 9.597849 10.201213 11.715548 7.509215 8.966880 8.188856 8.299463 6.013674 9.154042 5.075237 5.792667 3.702882 4.654004 3.420467 10.590027 11.433553 1.388680 2.425485 0.000000 6.127219 2.730394 8.959234 8.611328 3.682969 9.562714 10.133403 11.745066 7.991752 9.930710 8.154591 9.381640 6.603729 10.399938 5.565864 6.575251 4.353140 5.601762 4.379376 10.618996 11.409558 2.403108 1.391761 2.799360 0.000000 6.614479 2.729548 9.479392 8.922173 3.667070 10.509955 11.019443 12.669039 8.565919 10.163039 9.110206 9.419127 7.108828 10.444598 6.030622 7.020600 4.692833 5.930383 4.635339 11.575941 12.292834 2.402932 2.799929 1.394133 2.431570 0.000000 6.681323 1.767168 9.748088 9.219703 4.145137 10.475381 10.970618 12.664229 8.761207 10.580827 9.075767 9.893762 7.344921 10.991085 6.222665 7.335410 4.942222 6.304707 4.999788 11.570239 12.264061 2.749899 2.399222 2.399085 1.392632 1.390633 0.000000 5.793264 13.093095 2.063357 2.758863 8.125373 3.342413 3.943158 3.553296 2.938003 1.094531 3.696378 2.161347 4.213524 2.162911 5.361909 4.643192 6.564553 5.980332 6.818394 3.072943 3.995211 9.166118 9.618879 9.978991 10.815434 11.143057 11.506232 0.000000 4.085929 10.477555 2.610301 3.340583 6.300241 2.076916 3.278091 3.976942 2.140962 3.950632 1.089549 4.325609 2.749612 5.033096 3.563602 3.374236 4.640764 4.487078 5.015142 2.735735 4.140821 7.029182 6.902739 8.189894 7.985145 9.128035 9.017739 4.197788 0.000000 2.725879 9.847965 3.348988 2.747382 6.364729 2.065869 2.568969 4.233302 2.181978 4.343657 1.086079 4.107462 2.775062 5.663383 2.982608 3.953877 4.221295 4.958738 5.059872 3.330711 3.806169 6.849373 6.708753 7.850831 7.612140 8.643511 8.518037 4.585554 1.770847 0.000000 4.792974 12.160799 3.245720 2.055560 7.689173 4.278594 4.373163 5.025504 3.199017 2.200598 4.299792 1.088318 4.107150 3.136727 4.754502 4.876024 5.901127 6.000265 6.439710 4.679469 4.800762 8.553780 9.164821 9.088630 10.224342 10.162103 10.668499 2.410856 5.151621 4.746919 0.000000 4.208374 10.849223 2.815616 2.087534 6.044675 4.717310 5.177906 5.970266 2.706743 2.177492 4.181670 1.095882 2.958044 2.672952 3.621997 3.459567 4.536329 4.406605 4.866293 5.247032 5.873100 6.997513 7.735158 7.520033 8.862507 8.680592 9.271976 3.056866 4.829944 4.618363 1.791524 0.000000 7.029489 13.269216 2.706769 4.401532 7.672666 5.175204 6.131746 5.529914 4.042221 2.155665 5.063138 3.499808 4.663409 1.092308 5.990210 4.315768 6.834884 5.403232 6.575366 4.765544 6.258577 8.938159 9.549748 9.761009 10.879542 11.070026 11.558392 2.494529 5.123578 6.048993 4.073132 3.709463 0.000000 6.922272 13.391534 3.379369 4.162314 7.989493 5.675697 6.328152 6.025495 4.365035 2.143559 5.615649 2.855206 4.996804 1.093760 6.115624 4.915594 6.982838 5.944459 6.900901 5.478577 6.476102 9.187021 9.949889 9.804864 11.215318 11.091299 11.719592 2.504343 5.984101 6.453568 3.068030 2.936565 1.770490 0.000000 6.058422 11.898395 2.695933 3.821665 6.317108 5.470485 6.353410 6.374259 3.595175 2.154902 4.975967 2.797422 3.749240 1.092744 4.899189 3.337823 5.570099 4.241042 5.284003 5.494488 6.794371 7.571675 8.345953 8.252835 9.651397 9.575021 10.186516 3.069958 5.164219 5.771143 3.536935 2.482390 1.779006 1.777768 0.000000 4.915510 10.046698 2.309541 3.803267 4.494267 4.714175 5.875057 6.244222 2.701212 3.258558 3.677792 3.786934 2.137743 3.293588 3.362986 1.080718 3.855108 2.134452 3.374364 5.009257 6.625485 5.720992 6.188544 6.739485 7.539854 8.002898 8.330687 4.166828 3.410821 4.357629 4.863839 3.575603 3.442935 4.329869 2.748538 0.000000 2.775597 5.661194 5.839980 5.072256 2.705898 6.604722 7.079430 8.755752 4.740579 6.573905 5.248345 5.798555 3.420030 7.190827 2.149216 3.855243 1.080936 3.400027 2.156400 7.719711 8.345294 2.567525 2.895172 3.194725 3.709768 3.954513 4.152106 7.451681 5.444451 4.773661 6.567584 5.290086 7.858129 7.898379 6.547237 4.935947 0.000000 5.621641 8.410505 4.717358 5.660196 2.566590 6.849160 7.933805 8.598435 4.695683 5.537113 5.570445 5.694604 3.424389 5.340471 3.853993 2.156288 3.393873 1.082840 2.145502 7.331058 8.854810 3.926638 4.586910 4.916006 5.969338 6.228246 6.650957 6.538803 5.220043 5.909366 6.743168 5.108164 5.552693 6.227385 4.456952 2.474021 4.291232 0.000000 6.198478 13.118586 2.807934 4.119035 8.519310 2.129707 3.236228 2.152717 3.404306 3.540779 2.835948 4.546203 4.655825 4.511165 5.787618 5.049309 6.977508 6.362832 7.213307 1.077480 3.156110 9.441063 9.467708 10.551702 10.616360 11.600448 11.610442 3.114445 2.694207 3.804511 5.069840 5.388187 4.238950 5.266969 5.153809 4.546839 7.863226 6.889540 0.000000 6.513436 14.257042 5.476707 4.819135 10.764811 3.135260 2.099422 2.153775 5.225509 5.499270 4.482127 5.527159 6.661236 6.890439 7.198181 7.723117 8.576831 9.022712 9.394805 3.141260 1.078790 11.365506 11.340762 12.239502 12.203617 13.051299 13.017508 4.757796 5.176084 4.660213 5.316103 6.581668 7.114990 7.173454 7.650637 7.646363 9.109546 9.860542 4.169101 0.000000 5.262563 4.885841 7.209938 7.261721 2.650288 7.935301 8.700864 10.064687 6.392024 8.320171 6.504135 8.024228 5.020336 8.763493 4.290547 4.819652 3.231789 3.913445 2.979448 8.862119 9.907485 2.148683 1.083038 3.401383 2.155609 3.882866 3.388397 9.179246 6.160960 6.136212 8.973752 7.604534 9.110636 9.675905 8.067560 5.689601 3.119886 4.269805 8.734992 10.795973 0.000000 6.201077 4.888300 8.287684 7.880754 2.604578 9.809723 10.414120 11.863940 7.577214 8.787666 8.436464 8.086640 6.103712 8.844701 5.268956 5.811848 3.969176 4.680964 3.587405 10.756839 11.607850 2.143664 3.400427 1.082805 3.882022 2.158984 3.388691 9.832517 8.499691 8.185092 8.833116 7.210536 9.495661 9.408230 7.894081 6.702718 3.597224 4.872281 10.704869 12.407149 4.285096 0.000000 6.533839 2.870098 9.428942 9.106308 4.564383 9.773840 10.319834 11.941113 8.430560 10.487878 8.402561 9.986635 7.126021 11.041353 6.105132 7.159970 5.023034 6.277543 5.130666 10.833332 11.590184 3.388206 2.151604 3.881678 1.082337 3.410476 2.156054 11.315853 8.173401 7.799358 10.832550 9.557878 11.473200 11.898939 10.351269 8.097539 4.402276 6.658345 10.844248 12.367835 2.490241 4.964357 0.000000 7.322430 2.869682 10.286895 9.617655 4.541129 11.362053 11.814138 13.506089 9.372216 10.871623 9.986695 10.045472 7.936735 11.113234 6.838557 7.870704 5.535117 6.789336 5.512588 12.444516 13.087385 3.387546 3.882184 2.153956 3.410813 1.082271 2.154322 11.861906 10.067709 9.509572 10.724741 9.254503 11.789028 11.688823 10.222782 8.847242 4.761152 7.064935 12.498628 13.810683 4.965135 2.495089 4.302209 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3992229 0.0658660 0.0607925 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= 1.21D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.35D-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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96725715056 -2044.96725715 1 2.038170211619e+03 -1.017767983678e+04 3.409712567915e+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 4.7340 261.90 0.0330 0.000 103 107 0.14349 105 106 0.65043 -2044.79328544 2 Singlet-A 4.9980 248.07 0.1910 0.000 101 107 0.13044 103 106 -0.17197 103 109 -0.11514 104 106 -0.17139 104 107 -0.10278 105 107 0.54200 105 108 0.26858 105 109 0.10895 3 Singlet-A 5.0841 243.87 0.1552 0.000 101 107 0.16673 103 107 0.10979 103 109 -0.11697 104 106 -0.22259 104 107 -0.10312 104 109 0.11787 105 107 -0.40729 105 108 0.42507 4 Singlet-A 5.2677 235.37 0.0271 0.000 104 106 0.53244 104 108 -0.10185 105 106 -0.10956 105 108 0.37323 105 109 -0.13563 5 Singlet-A 5.3906 230.00 0.0394 0.000 103 106 0.21218 103 107 -0.10038 104 106 0.12613 104 107 -0.26007 105 109 0.57417 6 Singlet-A 5.5118 224.94 0.0132 0.000 101 107 0.11924 103 106 0.18406 103 107 -0.19436 103 108 0.16633 104 107 0.35148 104 108 0.41690 105 106 0.17687 105 108 0.17983 7 Singlet-A 5.5952 221.59 0.2309 0.000 103 106 0.50963 103 107 0.26662 103 108 -0.12624 104 106 -0.24811 104 108 -0.12326 104 109 -0.13416 8 Singlet-A 5.6801 218.28 0.0075 0.000 101 106 0.18140 103 106 -0.14326 104 107 0.36598 104 108 -0.29992 105 109 0.24570 105 110 0.29065 105 111 0.12630 105 112 -0.10748 9 Singlet-A 5.7318 216.31 0.0009 0.000 101 106 -0.13132 104 107 -0.24334 104 108 0.16769 104 109 -0.13730 104 112 0.11050 105 110 0.44689 105 111 0.31108 105 112 -0.14640 10 Singlet-A 5.7950 213.95 0.0026 0.000 99 106 -0.14090 100 106 0.26881 100 108 0.11352 102 106 0.52901 102 108 0.19118 103 107 0.10740 104 109 -0.10818 PT71515.800S Tue Jul 6 05:06:29 2021 GINC-CIBELES2-315 PAULAPLA 06-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF90 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9672572 RMSD=7.287e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 -0.0112004137 1.7249707128 -1.2036777841 0 -7.7261147793 -0.1259373347 -0.6589101541 0 3.5551085659 -0.4967983116 0.6805392324 0 2.9228389362 0.765947162 -1.094629375 0 -2.4114343443 -2.5360448955 0.289364926 0 3.7455465407 2.3146665963 1.1472048897 0 3.9681929012 3.3965405513 0.3485122663 0 5.8574754935 2.8230614957 1.4517392629 0 2.5291890759 0.3703406757 0.2088634695 0 4.4512737088 -0.8316731045 -0.4160119934 0 2.4835330689 1.5955075429 1.1385491764 0 3.6726900532 -0.3377285289 -1.6288132253 0 1.1773660925 -0.3603190265 0.2016712286 0 4.7611182155 -2.3123183002 -0.405759642 0 0.01462137 0.1558406249 -0.3836684207 0 1.0650915573 -1.6131972289 0.817739347 0 -1.1963281109 -0.5307674592 -0.3703785018 0 -0.1287271141 -2.3192009225 0.8544793791 0 -1.2606132026 -1.7709645612 0.2581257988 0 4.8826929688 1.9856655595 1.7831597679 0 5.2423374913 3.6628353404 0.5722569199 0 -3.6428541029 -1.9208087441 0.054742764 0 -4.1468657602 -0.993333817 0.9620268061 0 -4.3692881641 -2.3094544583 -1.0631483462 0 -5.4037117365 -0.4372366158 0.7427268593 0 -5.6318807816 -1.7611195309 -1.2840453041 0 -6.1294890081 -0.829781658 -0.3791379598 0 5.3611095938 -0.2379097311 -0.2831917665 0 2.2753978595 1.2418640325 2.1478725336 0 1.7028939387 2.2888378903 0.8394448864 0 4.303597491 0.0379321323 -2.4321003169 0 2.9937025254 -1.108964257 -2.0097711021 0 5.2573765071 -2.5955465522 0.5251783562 0 5.4310274735 -2.552756229 -1.2362553656 0 3.8441661886 -2.897033042 -0.5125132364 0 1.9443041252 -2.0398203343 1.2791815566 0 -2.0680636607 -0.1040997184 -0.8462504034 0 -0.1919771838 -3.2862883319 1.3374730618 0 4.9489557909 1.1582229501 2.4701174926 0 5.7421666816 4.4897046824 0.0924185381 0 -3.5600613975 -0.7078791539 1.8264043902 0 -3.9507964311 -3.0323489452 -1.7521726206 0 -5.8107424451 0.2848159136 1.4387295834 0 -6.2113542584 -2.0540118331 -2.1499183787 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF9 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RR CONF90 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1384 A 1222 A 1222 1787 1384 105 105 2684.8722095478 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 -0.0514553108 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.952518 0.000000 4.604899 11.366515 0.000000 3.088722 10.695117 2.268373 0.000000 5.113370 5.912163 6.317529 6.424412 0.000000 4.470742 11.866660 2.856288 2.846261 7.885030 0.000000 4.586830 12.254778 3.929245 3.177333 8.711987 1.363060 0.000000 6.534401 14.059351 4.113042 4.396340 9.921996 2.193502 2.261720 0.000000 3.206848 10.303911 1.423699 1.417942 5.732654 2.477986 3.353822 4.317183 0.000000 5.202934 12.200240 1.455224 2.312796 7.106279 3.583455 4.323847 4.338546 2.351535 0.000000 3.424395 10.508622 2.394951 2.422446 6.461544 1.452564 2.464162 3.603951 1.538647 3.489967 0.000000 4.243409 11.441954 2.317809 1.437264 6.747486 3.840154 4.235788 4.924803 2.277282 1.523503 3.579077 0.000000 2.781390 8.948045 2.429321 2.448580 4.197733 3.826896 4.682336 5.796551 1.536665 3.364844 2.531614 3.094806 0.000000 6.301698 12.679721 2.435286 3.650963 7.209630 4.985185 5.812807 5.569958 3.543435 1.512752 4.779476 2.565062 4.125840 0.000000 1.770664 7.750752 3.754134 3.055393 3.685779 4.574266 5.164199 6.679950 2.592326 4.545340 3.238103 3.895570 1.400364 5.349909 0.000000 4.048197 9.037574 2.732280 3.573333 3.635527 4.766708 5.809100 6.561196 2.539436 3.687703 3.522880 3.796315 1.400660 3.955545 2.382512 0.000000 2.680908 6.548683 4.866388 4.378761 2.435751 5.900990 6.527850 8.020251 3.876467 5.655796 4.509910 5.032719 2.447594 6.218227 1.392123 2.774400 0.000000 4.539289 8.051152 4.113642 4.757018 2.361594 6.047182 7.050564 7.914177 3.836010 4.980291 4.714821 4.954165 2.443206 5.049637 2.771171 1.387442 2.416308 0.000000 3.989920 6.734225 4.999311 5.076134 1.382285 6.522613 7.351986 8.555523 4.353185 5.827725 5.111449 5.472859 2.817242 6.082356 2.398062 2.397282 1.391847 1.391893 0.000000 5.739282 13.015552 3.023389 3.689229 8.711003 1.343794 2.210224 1.327129 3.259856 3.599983 2.514700 4.301607 4.661995 4.824812 5.633962 5.334598 6.922764 6.671481 7.360585 0.000000 5.874430 13.566552 4.490102 4.068236 9.853241 2.094876 1.320765 1.362756 4.281793 4.669375 3.493642 4.828355 5.731239 6.073759 6.367246 6.733956 7.741530 8.044423 8.480167 2.099650 0.000000 5.297569 4.517066 7.364108 7.186657 1.396409 8.586104 9.289163 10.710377 6.585380 8.180631 7.146449 7.671877 5.068653 8.425681 4.228688 4.779282 2.845774 3.625932 2.395598 9.535875 10.506737 0.000000 5.402146 4.023784 7.723095 7.570048 2.417468 8.559634 9.246706 10.718747 6.855405 8.709370 7.120074 8.263639 5.415376 9.108388 4.522109 5.250671 3.270313 4.232603 3.070935 9.543669 10.487563 1.391906 0.000000 5.940477 4.024853 8.313978 7.914177 2.390361 9.597849 10.201213 11.715548 7.509215 8.966880 8.188856 8.299463 6.013674 9.154042 5.075237 5.792667 3.702882 4.654004 3.420467 10.590027 11.433553 1.388680 2.425485 0.000000 6.127219 2.730394 8.959234 8.611328 3.682969 9.562714 10.133403 11.745066 7.991752 9.930710 8.154591 9.381640 6.603729 10.399938 5.565864 6.575251 4.353140 5.601762 4.379376 10.618996 11.409558 2.403108 1.391761 2.799360 0.000000 6.614479 2.729548 9.479392 8.922173 3.667070 10.509955 11.019443 12.669039 8.565919 10.163039 9.110206 9.419127 7.108828 10.444598 6.030622 7.020600 4.692833 5.930383 4.635339 11.575941 12.292834 2.402932 2.799929 1.394133 2.431570 0.000000 6.681323 1.767168 9.748088 9.219703 4.145137 10.475381 10.970618 12.664229 8.761207 10.580827 9.075767 9.893762 7.344921 10.991085 6.222665 7.335410 4.942222 6.304707 4.999788 11.570239 12.264061 2.749899 2.399222 2.399085 1.392632 1.390633 0.000000 5.793264 13.093095 2.063357 2.758863 8.125373 3.342413 3.943158 3.553296 2.938003 1.094531 3.696378 2.161347 4.213524 2.162911 5.361909 4.643192 6.564553 5.980332 6.818394 3.072943 3.995211 9.166118 9.618879 9.978991 10.815434 11.143057 11.506232 0.000000 4.085929 10.477555 2.610301 3.340583 6.300241 2.076916 3.278091 3.976942 2.140962 3.950632 1.089549 4.325609 2.749612 5.033096 3.563602 3.374236 4.640764 4.487078 5.015142 2.735735 4.140821 7.029182 6.902739 8.189894 7.985145 9.128035 9.017739 4.197788 0.000000 2.725879 9.847965 3.348988 2.747382 6.364729 2.065869 2.568969 4.233302 2.181978 4.343657 1.086079 4.107462 2.775062 5.663383 2.982608 3.953877 4.221295 4.958738 5.059872 3.330711 3.806169 6.849373 6.708753 7.850831 7.612140 8.643511 8.518037 4.585554 1.770847 0.000000 4.792974 12.160799 3.245720 2.055560 7.689173 4.278594 4.373163 5.025504 3.199017 2.200598 4.299792 1.088318 4.107150 3.136727 4.754502 4.876024 5.901127 6.000265 6.439710 4.679469 4.800762 8.553780 9.164821 9.088630 10.224342 10.162103 10.668499 2.410856 5.151621 4.746919 0.000000 4.208374 10.849223 2.815616 2.087534 6.044675 4.717310 5.177906 5.970266 2.706743 2.177492 4.181670 1.095882 2.958044 2.672952 3.621997 3.459567 4.536329 4.406605 4.866293 5.247032 5.873100 6.997513 7.735158 7.520033 8.862507 8.680592 9.271976 3.056866 4.829944 4.618363 1.791524 0.000000 7.029489 13.269216 2.706769 4.401532 7.672666 5.175204 6.131746 5.529914 4.042221 2.155665 5.063138 3.499808 4.663409 1.092308 5.990210 4.315768 6.834884 5.403232 6.575366 4.765544 6.258577 8.938159 9.549748 9.761009 10.879542 11.070026 11.558392 2.494529 5.123578 6.048993 4.073132 3.709463 0.000000 6.922272 13.391534 3.379369 4.162314 7.989493 5.675697 6.328152 6.025495 4.365035 2.143559 5.615649 2.855206 4.996804 1.093760 6.115624 4.915594 6.982838 5.944459 6.900901 5.478577 6.476102 9.187021 9.949889 9.804864 11.215318 11.091299 11.719592 2.504343 5.984101 6.453568 3.068030 2.936565 1.770490 0.000000 6.058422 11.898395 2.695933 3.821665 6.317108 5.470485 6.353410 6.374259 3.595175 2.154902 4.975967 2.797422 3.749240 1.092744 4.899189 3.337823 5.570099 4.241042 5.284003 5.494488 6.794371 7.571675 8.345953 8.252835 9.651397 9.575021 10.186516 3.069958 5.164219 5.771143 3.536935 2.482390 1.779006 1.777768 0.000000 4.915510 10.046698 2.309541 3.803267 4.494267 4.714175 5.875057 6.244222 2.701212 3.258558 3.677792 3.786934 2.137743 3.293588 3.362986 1.080718 3.855108 2.134452 3.374364 5.009257 6.625485 5.720992 6.188544 6.739485 7.539854 8.002898 8.330687 4.166828 3.410821 4.357629 4.863839 3.575603 3.442935 4.329869 2.748538 0.000000 2.775597 5.661194 5.839980 5.072256 2.705898 6.604722 7.079430 8.755752 4.740579 6.573905 5.248345 5.798555 3.420030 7.190827 2.149216 3.855243 1.080936 3.400027 2.156400 7.719711 8.345294 2.567525 2.895172 3.194725 3.709768 3.954513 4.152106 7.451681 5.444451 4.773661 6.567584 5.290086 7.858129 7.898379 6.547237 4.935947 0.000000 5.621641 8.410505 4.717358 5.660196 2.566590 6.849160 7.933805 8.598435 4.695683 5.537113 5.570445 5.694604 3.424389 5.340471 3.853993 2.156288 3.393873 1.082840 2.145502 7.331058 8.854810 3.926638 4.586910 4.916006 5.969338 6.228246 6.650957 6.538803 5.220043 5.909366 6.743168 5.108164 5.552693 6.227385 4.456952 2.474021 4.291232 0.000000 6.198478 13.118586 2.807934 4.119035 8.519310 2.129707 3.236228 2.152717 3.404306 3.540779 2.835948 4.546203 4.655825 4.511165 5.787618 5.049309 6.977508 6.362832 7.213307 1.077480 3.156110 9.441063 9.467708 10.551702 10.616360 11.600448 11.610442 3.114445 2.694207 3.804511 5.069840 5.388187 4.238950 5.266969 5.153809 4.546839 7.863226 6.889540 0.000000 6.513436 14.257042 5.476707 4.819135 10.764811 3.135260 2.099422 2.153775 5.225509 5.499270 4.482127 5.527159 6.661236 6.890439 7.198181 7.723117 8.576831 9.022712 9.394805 3.141260 1.078790 11.365506 11.340762 12.239502 12.203617 13.051299 13.017508 4.757796 5.176084 4.660213 5.316103 6.581668 7.114990 7.173454 7.650637 7.646363 9.109546 9.860542 4.169101 0.000000 5.262563 4.885841 7.209938 7.261721 2.650288 7.935301 8.700864 10.064687 6.392024 8.320171 6.504135 8.024228 5.020336 8.763493 4.290547 4.819652 3.231789 3.913445 2.979448 8.862119 9.907485 2.148683 1.083038 3.401383 2.155609 3.882866 3.388397 9.179246 6.160960 6.136212 8.973752 7.604534 9.110636 9.675905 8.067560 5.689601 3.119886 4.269805 8.734992 10.795973 0.000000 6.201077 4.888300 8.287684 7.880754 2.604578 9.809723 10.414120 11.863940 7.577214 8.787666 8.436464 8.086640 6.103712 8.844701 5.268956 5.811848 3.969176 4.680964 3.587405 10.756839 11.607850 2.143664 3.400427 1.082805 3.882022 2.158984 3.388691 9.832517 8.499691 8.185092 8.833116 7.210536 9.495661 9.408230 7.894081 6.702718 3.597224 4.872281 10.704869 12.407149 4.285096 0.000000 6.533839 2.870098 9.428942 9.106308 4.564383 9.773840 10.319834 11.941113 8.430560 10.487878 8.402561 9.986635 7.126021 11.041353 6.105132 7.159970 5.023034 6.277543 5.130666 10.833332 11.590184 3.388206 2.151604 3.881678 1.082337 3.410476 2.156054 11.315853 8.173401 7.799358 10.832550 9.557878 11.473200 11.898939 10.351269 8.097539 4.402276 6.658345 10.844248 12.367835 2.490241 4.964357 0.000000 7.322430 2.869682 10.286895 9.617655 4.541129 11.362053 11.814138 13.506089 9.372216 10.871623 9.986695 10.045472 7.936735 11.113234 6.838557 7.870704 5.535117 6.789336 5.512588 12.444516 13.087385 3.387546 3.882184 2.153956 3.410813 1.082271 2.154322 11.861906 10.067709 9.509572 10.724741 9.254503 11.789028 11.688823 10.222782 8.847242 4.761152 7.064935 12.498628 13.810683 4.965135 2.495089 4.302209 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3992229 0.0658660 0.0607925 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1222 RedAO= T EigKep= 1.12D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.47D-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= 1325 1325 1325 1325 1325 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97215670817 -2045.05475872216 -0.082602013996 -2045.05470538392 0.000053338245 -2045.05528770677 -0.000582322848 -2045.05533555759 -0.000047850820 -2045.05534164993 -0.000006092341 -2045.05534215977 -0.000000509841 -2045.05534219298 -0.000000033208 -2045.05534219870 -0.000000005720 -2045.05534219870 -0.000000000005 -2045.05534219902 -0.000000000316 -2045.05534219887 0.000000000145 -2045.05534220 12 2.037754959086e+03 -1.017781556803e+04 3.410175466650e+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. PT58376.700S Tue Jul 6 06:07:23 2021 GINC-CIBELES2-315 PAULAPLA 06-Jul-2021 0 Single Point difenoconazole_RR CONF90 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0553422 RMSD=4.725e-09 Dipole=-0.3128002,-2.5628442,0.2976551 Quadrupole=-13.6071752,-0.0479108,13.655086,-17.2094671,-6.5302944,4.0203179 PG=C01 [X(C19H17Cl2N3O3)] 0 -0.0112004137 1.7249707128 -1.2036777841 0 -7.7261147793 -0.1259373347 -0.6589101541 0 3.5551085659 -0.4967983116 0.6805392324 0 2.9228389362 0.765947162 -1.094629375 0 -2.4114343443 -2.5360448955 0.289364926 0 3.7455465407 2.3146665963 1.1472048897 0 3.9681929012 3.3965405513 0.3485122663 0 5.8574754935 2.8230614957 1.4517392629 0 2.5291890759 0.3703406757 0.2088634695 0 4.4512737088 -0.8316731045 -0.4160119934 0 2.4835330689 1.5955075429 1.1385491764 0 3.6726900532 -0.3377285289 -1.6288132253 0 1.1773660925 -0.3603190265 0.2016712286 0 4.7611182155 -2.3123183002 -0.405759642 0 0.01462137 0.1558406249 -0.3836684207 0 1.0650915573 -1.6131972289 0.817739347 0 -1.1963281109 -0.5307674592 -0.3703785018 0 -0.1287271141 -2.3192009225 0.8544793791 0 -1.2606132026 -1.7709645612 0.2581257988 0 4.8826929688 1.9856655595 1.7831597679 0 5.2423374913 3.6628353404 0.5722569199 0 -3.6428541029 -1.9208087441 0.054742764 0 -4.1468657602 -0.993333817 0.9620268061 0 -4.3692881641 -2.3094544583 -1.0631483462 0 -5.4037117365 -0.4372366158 0.7427268593 0 -5.6318807816 -1.7611195309 -1.2840453041 0 -6.1294890081 -0.829781658 -0.3791379598 0 5.3611095938 -0.2379097311 -0.2831917665 0 2.2753978595 1.2418640325 2.1478725336 0 1.7028939387 2.2888378903 0.8394448864 0 4.303597491 0.0379321323 -2.4321003169 0 2.9937025254 -1.108964257 -2.0097711021 0 5.2573765071 -2.5955465522 0.5251783562 0 5.4310274735 -2.552756229 -1.2362553656 0 3.8441661886 -2.897033042 -0.5125132364 0 1.9443041252 -2.0398203343 1.2791815566 0 -2.0680636607 -0.1040997184 -0.8462504034 0 -0.1919771838 -3.2862883319 1.3374730618 0 4.9489557909 1.1582229501 2.4701174926 0 5.7421666816 4.4897046824 0.0924185381 0 -3.5600613975 -0.7078791539 1.8264043902 0 -3.9507964311 -3.0323489452 -1.7521726206 0 -5.8107424451 0.2848159136 1.4387295834 0 -6.2113542584 -2.0540118331 -2.1499183787