Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization difenoconazole_RR CONF55 octanol EM64L-G16RevC.01 7-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=n-Octanol) 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-2508673/Gau-28595.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508673/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CONF55 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RR CONF55 octanol 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 1.7339 1.7321 1.3941 1.4228 1.4006 1.4181 1.3602 1.3664 1.3351 1.438 1.3359 1.3082 1.3104 1.3481 1.5364 1.5263 1.5218 1.5161 1.0915 1.0888 1.0888 1.0942 1.0912 1.394 1.3925 1.0905 1.0909 1.0914 1.385 1.3846 1.0807 1.3864 1.0821 1.3871 1.0821 1.0785 1.0791 1.3874 1.3888 1.3853 1.0824 1.3861 1.0825 1.3858 1.0815 1.3861 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.9524 109.6159 121.544 121.859 109.7988 128.1789 102.6493 102.551 106.8552 108.7382 112.5256 109.4889 109.5856 109.58 101.4875 112.4053 106.994 114.1739 111.5186 109.8232 111.4001 108.5548 108.6123 110.5294 110.0421 107.597 103.4111 110.5676 109.1909 112.0814 113.1568 108.348 123.228 120.0099 116.742 110.861 109.7149 112.4764 107.6822 108.1979 107.7417 121.9696 116.1243 121.9055 122.601 119.3256 118.0726 119.6264 120.5813 119.7905 118.9858 119.5441 121.4686 116.1006 123.7007 120.1152 110.1141 123.0868 126.7947 114.8828 121.803 123.312 116.8223 122.5991 120.4697 119.9577 120.0361 120.0028 119.5745 121.231 119.1918 119.448 119.7814 120.77 119.7537 119.6054 120.6377 119.6056 119.6018 120.7919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -19.6337 -137.7255 100.6873 30.0833 -92.3139 147.0518 -0.634 116.9653 -122.8201 18.751 -101.3975 139.4848 -149.0095 34.3184 -141.3484 42.4327 -176.2435 -0.5323 88.1948 -149.8772 -33.1632 -86.6697 35.2582 151.9722 0.6804 179.9604 176.0457 -4.6743 0.2284 -179.2612 -0.4961 -179.7428 0.1623 179.6433 56.8929 -63.8846 177.4144 -59.5204 179.7021 61.001 -179.7383 59.4841 -59.2169 45.961 -135.7235 164.695 -16.9895 -75.146 103.1695 -29.0245 90.0849 -147.028 92.1439 -148.7467 -25.8596 -142.6478 -23.5383 99.3487 -53.8957 -172.7017 67.3928 -168.805 72.3891 -47.5164 65.095 -53.7109 -173.6165 0.4146 -179.8503 -177.952 1.7831 -179.326 0.3606 -0.9039 178.7828 178.3958 -1.1031 -1.3539 179.1472 -0.3964 179.16 179.9132 -0.5304 -176.8271 -0.0276 2.6757 179.4752 177.4212 0.8762 -2.1264 -178.6714 -175.966 3.3649 0.3383 179.6693 176.3682 -3.0262 0.2833 -179.1111 -0.6959 179.57 179.973 0.2388 -0.5395 -179.8875 178.8673 -0.4807 -179.8518 0.4403 -0.1204 -179.8282 -179.5281 0.1798 -0.1869 179.521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2704.0437848195 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= 1.32D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.62D-07 NBFU= 709 Berny optimization. local minimum Step number 63 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00283 0.00371 0.00522 0.00683 0.00730 0.00973 0.01361 0.01428 0.01604 0.02012 0.02152 0.02188 0.02230 0.02252 0.02256 0.02266 0.02269 0.02280 0.02291 0.02297 0.02331 0.02381 0.02457 0.02622 0.02674 0.02762 0.02920 0.03721 0.03863 0.04647 0.04985 0.05015 0.05327 0.05481 0.05710 0.05828 0.06060 0.06825 0.07348 0.07706 0.09393 0.09807 0.09916 0.10787 0.11279 0.12410 0.13908 0.14827 0.15266 0.15554 0.15673 0.15788 0.15818 0.15942 0.15957 0.16008 0.16020 0.16078 0.16188 0.16513 0.17868 0.19875 0.20730 0.21831 0.22198 0.22544 0.23229 0.23369 0.24022 0.24110 0.24640 0.24976 0.25099 0.25776 0.26783 0.27222 0.27947 0.28851 0.30373 0.31141 0.31658 0.32899 0.34170 0.34487 0.34643 0.34655 0.34760 0.34807 0.34848 0.35014 0.35294 0.35701 0.35724 0.35752 0.35809 0.35883 0.36086 0.36141 0.36188 0.36301 0.38495 0.39384 0.39571 0.40545 0.42158 0.42452 0.43484 0.44331 0.44858 0.45281 0.46405 0.47503 0.47589 0.47963 0.48191 0.48263 0.49178 0.50978 0.51250 0.54560 0.55675 0.57888 0.60873 0.63404 0.70095 -9.58418569e-06 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 3.34447 3.33837 2.68370 2.73668 2.68827 2.71939 2.60308 2.62918 2.57137 2.74417 2.54371 2.49667 2.50456 2.57471 2.91763 2.89842 2.88006 2.87391 2.06184 2.05611 2.05724 2.06713 2.06050 2.64997 2.64243 2.06502 2.06744 2.06532 2.62569 2.62698 2.04344 2.63091 2.04504 2.63133 2.04466 2.03764 2.03991 2.62490 2.63118 2.63435 2.04705 2.62943 2.04746 2.62792 2.04601 2.63183 2.04588 1.89786 1.89903 2.08287 2.12701 1.91124 2.24153 1.79365 1.79606 1.85897 1.89853 1.96222 1.90793 1.90959 1.92497 1.76523 1.94795 1.85198 1.99897 1.95101 1.93672 1.94892 1.89416 1.88771 1.92347 1.90284 1.90602 1.79858 1.91975 1.88525 1.95237 1.98474 1.91816 2.16371 2.08411 2.03528 1.92285 1.91558 1.93957 1.89327 1.89645 1.89525 2.13444 2.01830 2.13044 2.14090 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0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00003 -0.00000 0.00003 -0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.34448 3.33838 2.68369 2.73668 2.68826 2.71940 2.60308 2.62916 2.57138 2.74417 2.54370 2.49666 2.50455 2.57471 2.91764 2.89841 2.88005 2.87390 2.06184 2.05611 2.05724 2.06714 2.06050 2.64997 2.64244 2.06502 2.06744 2.06532 2.62570 2.62699 2.04344 2.63091 2.04503 2.63133 2.04467 2.03764 2.03991 2.62491 2.63118 2.63434 2.04705 2.62944 2.04746 2.62792 2.04600 2.63182 2.04588 1.89785 1.89902 2.08290 2.12699 1.91124 2.24154 1.79365 1.79607 1.85898 1.89853 1.96222 1.90792 1.90960 1.92496 1.76523 1.94795 1.85198 1.99897 1.95101 1.93673 1.94893 1.89417 1.88770 1.92347 1.90285 1.90601 1.79858 1.91974 1.88524 1.95238 1.98474 1.91816 2.16371 2.08411 2.03527 1.92285 1.91558 1.93958 1.89327 1.89646 1.89524 2.13443 2.01830 2.13044 2.14090 2.06675 2.07552 2.08413 2.11250 2.08655 2.07493 2.09701 2.11124 2.02101 2.16109 2.10045 1.92347 2.14161 2.21811 2.00032 2.12693 2.15591 2.06371 2.10076 2.11711 2.08566 2.08899 2.10853 2.08467 2.09375 2.10477 2.07726 2.10043 2.10548 2.07822 2.10059 2.10435 2.08125 2.07853 2.12340 -0.27578 -2.33042 1.81557 0.53239 -1.60077 2.57060 -0.12384 1.92458 -2.24895 0.44582 -1.63835 2.55129 -2.83631 0.34352 -2.03855 1.16306 -3.06733 -0.00744 1.62956 -2.52998 -0.46417 -1.41367 0.70998 2.77579 0.00824 -3.13375 3.06124 -0.08075 0.00444 -3.12999 -0.00512 3.13689 0.00028 3.13458 1.01525 -1.09138 3.10004 -1.00810 -3.11473 1.07669 -3.10838 1.06817 -1.02359 0.87017 -2.28687 2.93189 -0.22516 -1.25203 1.87411 -0.58234 1.47909 -2.61835 1.51491 -2.70684 -0.52109 -2.54648 -0.48505 1.70070 -0.97067 -3.05431 1.13227 -2.96308 1.23646 -0.86014 1.09103 -0.99262 -3.08922 0.00319 -3.13280 -3.12335 0.02385 3.13987 0.00294 -0.01606 3.13020 3.13286 -0.01033 -0.01399 3.12601 -0.00151 3.13926 3.13540 -0.00702 -3.10955 -0.00477 0.03361 3.13840 3.11398 0.01228 -0.02677 -3.12848 -3.08305 0.05813 -0.00207 3.13911 3.08763 -0.05602 0.00793 -3.13573 -0.00523 3.14086 3.13678 -0.00031 -0.00631 -3.13989 3.13735 0.00378 -3.13553 0.00683 0.00155 -3.13928 3.14134 -0.00101 -0.00829 3.13255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000036 0.001583 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.022210e-07 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 1.7698 1.7666 1.4202 1.4482 1.4226 1.439 1.3775 1.3913 1.3607 1.4522 1.3461 1.3212 1.3254 1.3625 1.5439 1.5338 1.5241 1.5208 1.0911 1.088 1.0886 1.0939 1.0904 1.4023 1.3983 1.0928 1.094 1.0929 1.3895 1.3901 1.0813 1.3922 1.0822 1.3924 1.082 1.0783 1.0795 1.389 1.3924 1.394 1.0833 1.3914 1.0835 1.3906 1.0827 1.3927 1.0826 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.7395 108.8062 119.3397 121.8688 109.5058 128.4301 102.7687 102.9068 106.5113 108.7775 112.4271 109.3162 109.4116 110.2925 101.1405 111.6092 106.1108 114.5326 111.7845 110.966 111.665 108.5271 108.1578 110.2068 109.0249 109.2071 103.0511 109.9933 108.0169 111.8624 113.7171 109.9022 123.9712 119.4106 116.6127 110.171 109.7544 111.1294 108.4767 108.6587 108.5897 122.2943 115.64 122.0651 122.6645 118.416 118.9189 119.4119 121.037 119.551 118.8847 120.1499 120.9654 115.7944 123.8223 120.347 110.2067 122.7046 127.0886 114.6099 121.8641 123.5246 118.2439 120.362 121.3023 119.4992 119.6908 120.8099 119.4426 119.962 120.5953 119.0184 120.346 120.6352 119.073 120.3552 120.5702 119.247 119.0908 121.6622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -15.7982 -133.5204 104.0269 30.5007 -91.7199 147.282 -7.0975 110.2682 -128.857 25.5436 -93.8699 146.1788 -162.5264 19.6621 -116.7668 66.6722 -175.7484 -0.4269 93.3628 -144.962 -26.5989 -81.0049 40.6703 159.0334 0.4727 -179.5502 175.3997 -4.6232 0.2545 -179.3353 -0.2934 179.7308 0.0162 179.5984 58.1661 -62.5337 177.6166 -57.763 -178.4628 61.6875 -178.1001 61.2001 -58.6496 49.8568 -131.028 167.9837 -12.901 -71.7365 107.3788 -33.3641 84.7471 -150.0197 86.7997 -155.0891 -29.856 -145.9011 -27.7898 97.4433 -55.6174 -175.0015 64.8712 -169.7742 70.8417 -49.2856 62.5092 -56.875 -177.0022 0.1831 -179.4973 -178.9548 1.3648 179.9012 0.1681 -0.9195 179.3474 179.4994 -0.592 -0.8003 179.1083 -0.0854 179.8663 179.6464 -0.402 -178.1661 -0.2728 1.9239 179.8172 178.4189 0.7021 -1.5324 -179.2491 -176.6454 3.3304 -0.1182 179.8576 176.9076 -3.2095 0.4533 -179.6638 -0.2995 179.9581 179.725 -0.0174 -0.3613 -179.9019 179.7566 0.216 -179.6535 0.3904 0.0882 -179.8679 179.9863 -0.0575 -0.4741 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0525754298 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.508947 0.000000 2.945796 11.069642 0.000000 4.512455 10.331403 2.244419 0.000000 4.972935 5.854820 6.373587 6.297898 0.000000 4.471808 12.638609 2.810574 2.852223 7.773017 0.000000 5.719654 13.030537 3.760161 3.060375 8.530480 1.335122 0.000000 5.987872 14.654205 4.104062 4.491848 9.835367 2.169254 2.238939 0.000000 3.154480 10.380120 1.394083 1.400591 5.690741 2.457764 3.246201 4.320601 0.000000 4.151680 11.064826 1.422801 2.308187 6.980109 3.675383 4.270657 4.595168 2.292650 0.000000 3.443448 11.359214 2.383319 2.399605 6.355432 1.437964 2.424255 3.567119 1.536423 3.513773 0.000000 5.081926 11.015897 2.280920 1.418057 7.265397 3.377233 3.508491 4.398239 2.303491 1.521781 3.368257 0.000000 2.740334 9.035974 2.429718 2.392614 4.164667 3.785434 4.578808 5.769765 1.526342 3.234255 2.502420 3.411510 0.000000 4.338879 10.072600 2.442799 3.172853 6.413017 5.046394 5.671803 6.099884 3.141920 1.516090 4.591166 2.550284 3.428335 0.000000 1.733924 8.998583 2.984461 3.699387 3.606141 4.550620 5.566267 6.438284 2.570011 3.970698 3.233962 4.545011 1.394032 3.942996 0.000000 4.000260 7.957046 3.596682 2.720352 3.660269 4.681874 5.182353 6.724568 2.528811 4.050472 3.440909 3.847444 1.392509 4.012806 2.372633 0.000000 2.653239 7.943767 4.315514 4.805025 2.330530 5.859457 6.817621 7.801220 3.845916 5.153499 4.483618 5.691227 2.429512 4.828540 1.385027 2.753731 0.000000 4.498494 6.734008 4.771894 4.094981 2.422333 5.961488 6.501426 8.041113 3.822587 5.226372 4.635096 5.152405 2.435984 4.901564 2.766991 1.384644 2.403251 0.000000 3.956941 6.726902 5.054019 4.960091 1.360189 6.460059 7.217883 8.511683 4.333212 5.684571 5.059685 5.941979 2.807367 5.247426 2.395567 2.388007 1.386367 1.387060 0.000000 4.693743 13.664356 3.093451 3.821062 8.655284 1.335883 2.185266 1.310383 3.309266 3.903935 2.495411 3.947948 4.666823 5.338498 5.205311 5.741213 6.563981 7.001123 7.350901 0.000000 6.447804 14.233858 4.363597 4.042215 9.700250 2.063687 1.308173 1.348121 4.212138 4.731927 3.449536 4.099402 5.651926 6.226641 6.550541 6.367178 7.864813 7.708937 8.372053 2.074202 0.000000 6.190085 4.491584 7.269665 6.946254 1.366434 8.749250 9.390384 10.816884 6.564834 7.672960 7.363122 7.847480 5.067107 6.946870 4.732809 4.283760 3.549780 2.925759 2.379480 9.691875 10.585671 0.000000 7.317019 3.987251 8.529083 8.096128 2.345792 9.795705 10.389875 11.911382 7.733388 8.987294 8.391429 9.080668 6.238251 8.313215 5.898217 5.389251 4.671655 4.005221 3.525639 10.789449 11.624886 1.387366 0.000000 6.547938 3.990402 7.208771 6.821242 2.416764 8.961049 9.543583 10.942725 6.622846 7.355467 7.655808 7.527789 5.220512 6.430955 5.062927 4.370130 4.065760 3.164922 2.949291 9.876851 10.694882 1.388808 2.409908 0.000000 8.568015 2.700432 9.586605 9.014937 3.621371 10.922190 11.437666 13.027760 8.798413 9.901902 9.547780 9.928831 7.337057 9.120388 7.105672 6.369418 5.918083 5.003299 4.718944 11.946099 12.679546 2.400707 1.385322 2.783393 0.000000 7.920918 2.700633 8.429905 7.882936 3.665981 10.174725 10.667834 12.143295 7.834968 8.444554 8.902802 8.525472 6.489007 7.442025 6.426903 5.526655 5.451294 4.352487 4.301903 11.124243 11.826232 2.397974 2.776459 1.386101 2.410005 0.000000 8.823313 1.732140 9.533052 8.909947 4.123137 11.084036 11.554814 13.124537 8.833175 9.650837 9.766454 9.670041 7.434787 8.727348 7.321568 6.417401 6.232980 5.135290 5.020151 12.088812 12.762348 2.759450 2.393133 2.397788 1.385769 1.386072 0.000000 4.676519 12.069415 2.030621 3.198067 7.967645 3.945494 4.519450 4.330950 3.154996 1.091466 4.109772 2.173849 4.222584 2.147592 4.824738 5.124411 6.043551 6.298089 6.686001 3.817495 4.678357 8.691090 10.018696 8.356792 10.939982 9.438227 10.669777 0.000000 2.771804 11.569581 2.682526 3.341614 6.218635 2.061480 3.251492 3.918289 2.172427 4.030839 1.088818 4.222147 2.742699 4.993527 2.978246 3.867124 4.193149 4.870013 4.999819 2.685331 4.095062 7.360093 8.360353 7.780857 9.598378 9.094021 9.916339 4.543635 0.000000 4.115508 11.053265 3.323337 2.670108 6.193660 2.062195 2.567619 4.195919 2.166268 4.322330 1.088808 3.891877 2.733187 5.298034 3.573528 3.280435 4.621005 4.390365 4.958497 3.301344 3.782514 7.145920 8.053407 7.532136 9.190298 8.730637 9.484180 5.019469 1.757224 0.000000 5.704132 12.047024 2.808761 2.073262 8.239756 3.107780 2.970408 3.662120 2.913638 2.182901 3.556639 1.094211 4.246717 3.444094 5.363329 4.747280 6.588773 6.097372 6.898484 3.515178 3.291625 8.864686 10.069836 8.590726 10.937384 9.586510 10.708490 2.369903 4.450248 4.089969 0.000000 5.865046 10.604178 3.207742 2.053989 7.425235 4.402591 4.370987 5.373310 3.149384 2.193748 4.320254 1.091190 3.953214 2.652557 5.126950 4.066836 6.115207 5.256975 6.167401 5.017023 4.959228 7.825121 9.052527 7.338237 9.769316 8.199165 9.375790 2.810140 5.199746 4.701686 1.771920 0.000000 3.911841 10.229351 2.678685 3.980757 6.341100 5.468710 6.281255 6.468942 3.597626 2.159878 4.947072 3.482813 3.704817 1.090459 3.826166 4.472028 4.633834 5.201710 5.260268 5.602673 6.787510 6.959218 8.340783 6.493730 9.195481 7.559026 8.842763 2.526846 5.123022 5.743724 4.299015 3.722068 0.000000 5.406608 10.385605 3.369339 3.824662 7.244413 5.795828 6.266474 6.619434 4.071281 2.145835 5.500797 2.899302 4.435214 1.090950 5.011044 4.854470 5.826264 5.706287 6.135853 6.025028 6.707555 7.637746 9.001674 6.961004 9.694165 7.832772 9.164481 2.437708 5.984080 6.184481 3.664331 2.670474 1.761235 0.000000 4.330645 9.029987 2.802892 2.978840 5.534335 5.257800 5.834585 6.616841 3.030481 2.180551 4.563461 2.754823 2.908492 1.091386 3.514208 3.185681 4.209088 3.952824 4.396854 5.787322 6.582506 5.968977 7.323779 5.416320 8.090733 6.411579 7.684879 3.071718 5.006670 5.085367 3.808174 2.682254 1.767362 1.762651 0.000000 4.876133 8.200158 3.874314 2.343410 4.534698 4.622374 4.844759 6.594998 2.711892 4.091699 3.586313 3.492379 2.140328 4.190839 3.358676 1.080674 3.834234 2.119772 3.358021 5.776126 6.045602 4.960128 5.984425 4.910726 6.829007 5.901824 6.782465 5.157556 4.265315 3.290867 4.321444 3.554152 4.870705 4.878503 3.379356 0.000000 2.770585 8.194838 5.002162 5.780211 2.538632 6.585624 7.638689 8.436259 4.716803 5.891851 5.244592 6.592741 3.407945 5.505896 2.148039 3.835785 1.082055 3.382111 2.140904 7.157374 8.625165 3.805695 4.808725 4.434674 6.081024 5.790880 6.486202 6.687912 4.771892 5.446833 7.468592 7.053696 5.120428 6.495596 4.985219 4.916264 0.000000 5.580227 5.990859 5.679045 4.686108 2.714956 6.724211 7.105281 8.805358 4.665491 5.991895 5.453708 5.731161 3.404671 5.613279 3.848704 2.136783 3.393027 1.082109 2.159162 7.839684 8.345449 2.735145 3.613750 2.875918 4.412560 3.821587 4.487951 7.080508 5.787827 5.073000 6.663228 5.672555 6.011187 6.297066 4.592041 2.426827 4.287946 0.000000 4.117308 13.728497 3.013269 4.319643 8.518095 2.126170 3.211547 2.138460 3.514691 3.981285 2.823779 4.408057 4.705684 5.286600 4.963055 5.937732 6.304197 7.106465 7.257733 1.078450 3.132015 9.626246 10.746542 9.842347 11.945968 11.136271 12.113479 3.814906 2.629256 3.767248 4.142356 5.493885 5.337323 6.035311 5.806576 6.155011 6.758029 8.033852 0.000000 7.512450 14.910953 5.317647 4.756559 10.591238 3.103720 2.088963 2.140071 5.135692 5.512502 4.436874 4.711451 6.567419 6.990069 7.544149 7.161640 8.839410 8.508958 9.265573 3.115967 1.079131 11.417384 12.433819 11.487121 13.442045 12.564367 13.492700 5.406757 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8.018615 7.286284 6.808545 5.919739 5.630396 12.822169 13.526636 3.379649 2.139394 3.864861 1.081481 3.392517 2.150207 11.967555 10.418654 9.969991 11.900534 10.761048 10.256276 10.763335 9.147483 7.718508 6.916688 5.292311 12.831849 14.276112 2.463725 4.947156 0.000000 8.393451 2.851508 8.633936 8.060632 4.548321 10.517733 10.965536 12.400528 8.133404 8.471367 9.319629 8.545758 6.892134 7.360285 6.927043 5.940700 6.077274 4.923473 5.002830 11.434338 12.076985 3.377090 3.857899 2.138198 3.391551 1.081449 2.149069 9.424021 9.582902 9.209370 9.610141 8.102554 7.511558 7.604231 6.353929 6.214609 6.459371 4.402549 11.465854 12.778702 4.940262 2.448348 4.288926 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 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2.415792 0.000000 3.993286 6.733572 5.084222 4.975180 1.377489 6.516637 7.285884 8.582708 4.350671 5.769021 5.107648 6.041783 2.817767 5.338281 2.401832 2.396132 1.392218 1.392442 0.000000 4.788220 13.550439 3.073826 3.772244 8.749589 1.346072 2.210567 1.325355 3.297034 3.791246 2.520037 3.739902 4.689617 5.255992 5.266587 5.761688 6.639202 7.045076 7.415411 0.000000 6.562350 14.019186 4.472474 4.088553 9.796003 2.095642 1.321182 1.362476 4.281411 4.766768 3.493440 4.023583 5.721061 6.252163 6.634498 6.428518 7.949067 7.776041 8.447288 2.102283 0.000000 6.287190 4.519197 7.318251 6.922916 1.391301 8.769427 9.397373 10.854049 6.570184 7.779260 7.380215 7.947667 5.073124 7.078073 4.776581 4.243214 3.611767 2.863534 2.389836 9.735436 10.605249 0.000000 7.303901 4.025500 8.392934 7.792385 2.386259 9.534908 10.061050 11.678880 7.499052 8.904869 8.141498 8.924432 6.028964 8.304876 5.793433 5.101313 4.640418 3.728604 3.417696 10.591467 11.323065 1.389038 0.000000 6.769856 4.023486 7.434471 7.036379 2.415104 9.191963 9.800477 11.175252 6.837064 7.653456 7.876896 7.871391 5.422386 6.725934 5.255561 4.540097 4.225966 3.287900 3.068521 10.097336 10.949911 1.392358 2.424410 0.000000 8.592505 2.730431 9.453987 8.678918 3.663001 10.624838 11.055225 12.748697 8.553269 9.820630 9.273611 9.755959 7.130724 9.123630 7.026461 6.064896 5.919290 4.721799 4.633488 11.713523 12.320065 2.404110 1.394036 2.798983 0.000000 8.138678 2.729992 8.606895 7.998813 3.679747 10.311359 10.811498 12.281734 7.971919 8.693406 9.035820 8.794115 6.619035 7.705247 6.584622 5.593744 5.596126 4.375536 4.377691 11.261798 11.970642 2.404038 2.798127 1.391435 2.430376 0.000000 8.939371 1.766588 9.530454 8.754111 4.142635 10.962287 11.385640 13.010142 8.745028 9.707434 9.659234 9.679203 7.367557 8.839450 7.345966 6.258370 6.298010 4.970758 4.999454 12.002856 12.604276 2.752615 2.399582 2.399796 1.390636 1.392704 0.000000 4.849764 12.158818 2.040745 3.228658 8.050090 3.930644 4.618119 4.244617 3.186117 1.091077 4.111278 2.178864 4.278436 2.165815 4.936140 5.137281 6.154325 6.325482 6.755570 3.679352 4.729368 8.796435 9.947958 8.648655 10.878210 9.695813 10.745980 0.000000 2.742728 11.525845 2.689550 3.361415 6.325010 2.072848 3.268602 3.968636 2.174418 4.041503 1.088045 4.182570 2.776264 5.032178 2.997487 3.945221 4.240313 4.965340 5.078783 2.732554 4.133790 7.425611 8.198862 8.016081 9.422514 9.258293 9.880955 4.524709 0.000000 4.084454 10.837537 3.344069 2.676722 6.253441 2.068624 2.562613 4.229882 2.159795 4.331441 1.088643 3.856182 2.738010 5.302896 3.552402 3.340750 4.619193 4.455523 4.991881 3.335542 3.801857 7.123169 7.724205 7.727762 8.822723 8.819812 9.302844 5.020021 1.774357 0.000000 5.734673 12.003955 2.770369 2.084188 8.298531 2.882711 2.876193 3.342110 2.866584 2.181962 3.409467 1.093880 4.250670 3.472861 5.383481 4.762468 6.625917 6.129351 6.937190 3.165762 3.118598 8.914463 9.842116 8.907746 10.698025 9.836560 10.678099 2.386555 4.284615 3.953884 0.000000 6.067364 10.672560 3.240586 2.056787 7.623173 4.286501 4.316777 5.117675 3.194265 2.201926 4.295656 1.090368 4.082766 2.691523 5.304741 4.172401 6.315427 5.392279 6.345964 4.782119 4.806634 8.010734 8.976006 7.781558 9.672347 8.566026 9.468460 2.808982 5.185010 4.674213 1.788163 0.000000 4.222386 10.428146 2.686008 3.953808 6.445766 5.499344 6.378787 6.454622 3.624193 2.157103 4.991349 3.489507 3.773132 1.092763 4.018563 4.446945 4.824439 5.200922 5.354647 5.565159 6.851370 7.113894 8.410663 6.762729 9.289415 7.820453 9.010475 2.521981 5.188794 5.773653 4.309037 3.757192 0.000000 5.688384 10.520195 3.392713 3.770455 7.345562 5.774315 6.315480 6.522666 4.087411 2.152788 5.509536 2.900515 4.497975 1.094044 5.186432 4.815635 6.005788 5.693660 6.225289 5.915977 6.704677 7.770681 8.995169 7.263797 9.698739 8.109442 9.284161 2.480840 6.013710 6.171915 3.719414 2.677643 1.774495 0.000000 4.545533 9.141059 2.771203 2.883365 5.624602 5.208084 5.847781 6.519784 2.994869 2.169248 4.536065 2.758230 2.933387 1.092921 3.651954 3.117882 4.359987 3.927808 4.471379 5.673806 6.557421 6.087853 7.289442 5.722781 8.068331 6.677608 7.781662 3.076623 5.005327 5.041111 3.818109 2.752079 1.775611 1.775883 0.000000 4.916483 7.949550 3.837506 2.291980 4.569821 4.653421 4.918338 6.584024 2.693740 4.037347 3.640675 3.488339 2.136271 4.065389 3.364215 1.081340 3.848760 2.134387 3.372822 5.759301 6.083446 4.905633 5.647048 5.080170 6.446881 5.948564 6.562595 5.110272 4.338371 3.372607 4.312152 3.579982 4.753744 4.727225 3.204484 0.000000 2.794367 8.385631 5.073072 5.824769 2.543234 6.641677 7.702016 8.545591 4.747909 6.049131 5.268309 6.725089 3.423717 5.724518 2.156909 3.849587 1.082186 3.392165 2.143722 7.253005 8.718506 3.899479 4.885298 4.568478 6.198359 5.949099 6.626621 6.826150 4.812673 5.435022 7.512115 7.271336 5.369896 6.729944 5.178409 4.930903 0.000000 5.627128 5.701670 5.680183 4.678737 2.724648 6.793170 7.192898 8.851176 4.680644 6.001363 5.535040 5.791890 3.419162 5.564400 3.859973 2.148051 3.401394 1.081990 2.158694 7.885532 8.415984 2.601527 3.240251 2.922857 4.002219 3.742813 4.195388 7.086008 5.902353 5.168750 6.704452 5.789150 5.957024 6.223067 4.517713 2.456523 4.291509 0.000000 4.215464 13.667993 2.902556 4.223713 8.615353 2.131436 3.236442 2.154730 3.457043 3.778479 2.841798 4.142232 4.702660 5.133461 5.018040 5.932893 6.382276 7.135551 7.319198 1.078271 3.160106 9.686529 10.614690 10.039971 11.788688 11.267366 12.068192 3.556455 2.694499 3.811769 3.745721 5.214073 5.229605 5.856892 5.639042 6.104415 6.868140 8.061607 0.000000 7.630352 14.652210 5.447404 4.825916 10.681714 3.136665 2.101565 2.155503 5.218968 5.578448 4.481716 4.676170 6.643845 7.037987 7.630463 7.228832 8.922248 8.576670 9.338589 3.144439 1.079476 11.423722 12.093210 11.746424 13.033234 12.704575 13.303295 5.500772 5.168810 4.654167 3.691741 5.297983 7.709563 7.378987 7.339193 6.767394 9.725478 9.135147 4.173973 0.000000 7.229118 4.889749 8.539121 7.963144 2.600371 9.424731 9.952479 11.601799 7.572093 9.198808 8.015936 9.189696 6.118629 8.751852 5.808798 5.293131 4.664557 3.993604 3.584520 10.503759 11.234519 2.143234 1.083251 3.399579 2.159556 3.881233 3.389640 10.233075 7.997740 7.523445 10.039559 9.342689 8.850757 9.522581 7.771513 5.880191 4.838224 3.641158 10.532925 12.008974 0.000000 6.247384 4.884997 6.794930 6.607866 2.650351 8.806821 9.486638 10.693961 6.373967 6.932586 7.539063 7.298030 5.021222 5.890903 4.825439 4.301055 3.911315 3.243068 2.979031 9.610019 10.565335 2.149281 3.401118 1.083469 3.882358 2.155138 3.388859 7.879237 7.667981 7.534696 8.361155 7.209451 5.847420 6.401562 4.941032 4.886520 4.259775 3.135249 9.489513 11.389122 4.285046 0.000000 9.431084 2.870969 10.336586 9.464384 4.537288 11.321512 11.689656 13.468871 9.362168 10.740295 9.978048 10.596744 7.962841 10.108496 7.877284 6.876726 6.777933 5.565912 5.511437 12.456140 12.978190 3.388887 2.154218 3.881666 1.082699 3.410087 2.154197 11.808555 10.127860 9.441747 11.502119 10.515183 10.306486 10.689887 9.046879 7.204533 7.033287 4.810463 12.571882 13.657220 2.495873 4.965053 0.000000 8.691892 2.868208 8.935344 8.341760 4.562159 10.800989 11.284095 12.682477 8.409618 8.859821 9.588490 8.989144 7.142231 7.745893 7.172848 6.133697 6.275362 5.044131 5.130403 11.700053 12.391076 3.389468 3.880733 2.151917 3.409250 1.082634 2.155324 9.821998 9.859987 9.441435 10.054606 8.657424 7.860888 8.015615 6.753396 6.406168 6.642514 4.429774 11.699308 13.103033 4.963857 2.490011 4.301262 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3928998 0.0631999 0.0606664 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 717 717 717 717 717 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2678.3096111940 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 -0.0519297098 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.1866627041 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 -0.0525084953 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.4893975191 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 -0.0526192167 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.1201339124 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 -0.0527121937 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.9182541574 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 -0.0526870685 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.1270277039 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 -0.0527869492 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.3774505192 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 -0.0528450632 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.0113360893 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 -0.0528554722 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.4673664357 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 -0.0528283629 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.2357526118 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 -0.0528219057 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.0820098899 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 -0.0528276362 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.9450490997 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 -0.0528324402 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.7066893453 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 -0.0528227505 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.9968346553 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 -0.0528265296 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.3984101762 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 -0.0528131354 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.6488041143 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 -0.0527449029 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.3235280373 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 -0.0528026062 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.0137964280 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 -0.0528254103 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.4851081519 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 -0.0527952447 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2681.5621304684 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 -0.0526250253 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.4669756094 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 -0.0527590490 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.6889619557 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 -0.0527964722 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.2061460560 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 -0.0527224356 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.7674437045 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 -0.0527815157 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.6900363036 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 -0.0525201129 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.6411758183 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 -0.0526534625 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.9308710762 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 -0.0526894618 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.2834806861 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 -0.0528783484 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.4307126616 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 -0.0530408644 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.3523675373 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 -0.0527886991 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.0741147341 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 -0.0527230929 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.5326436523 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 -0.0526560236 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.0743894382 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 -0.0527136204 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.3187109383 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 -0.0526960716 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.4640382965 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 -0.0526892122 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.6163677584 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 -0.0526888243 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.8456733872 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 -0.0527058148 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.2645158702 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 -0.0526866899 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.6186655135 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 -0.0526880371 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.2935713271 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 -0.0526824814 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.3757065689 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 -0.0526864087 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.1892291911 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 -0.0527198107 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.2332151483 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 -0.0527003557 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.2710676941 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 -0.0527035943 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.4649313987 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 -0.0527054018 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.2792825259 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 -0.0527012069 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.8295684879 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 -0.0526963837 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.3584564514 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 -0.0526989750 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.8164517962 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 -0.0527066097 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.3357243940 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 -0.0527011181 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.4287126388 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 -0.0527142298 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.3628796241 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 -0.0527048461 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.3416864540 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 -0.0527019296 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.7514173017 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 -0.0527119026 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.9907147246 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 -0.0527013990 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.5994540864 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 -0.0527129923 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.6070328241 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 -0.0527099066 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.0420328536 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 -0.0527017823 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.3390234703 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 -0.0527065136 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.3361712653 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 -0.0527018559 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.3490529710 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 -0.0527032948 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.3449901463 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 -0.0527028403 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 1.35D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.57D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37667800403 -2044.62886091338 -0.252182909352 -2044.93388616489 -0.305025251513 -2044.95609074748 -0.022204582589 -2044.96776535389 -0.011674606410 -2044.96816834215 -0.000402988260 -2044.96823509972 -0.000066757571 -2044.96823784973 -0.000002750008 -2044.96823814872 -0.000000298987 -2044.96823819252 -0.000000043796 -2044.96823819483 -0.000000002314 -2044.96823819539 -0.000000000560 -2044.96823819572 -0.000000000333 -2044.96823819536 0.000000000357 -2044.96823819582 -0.000000000456 -2044.96823820 15 2.039010865996e+03 -1.021624568785e+04 3.428279859219e+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. -1.21409570e+00 -3.03363133e-01 6.84190281e-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 0.008663400 -0.004312093 0.013042354 -0.011090462 -0.004041560 -0.009947504 0.008217044 -0.005278250 0.011239226 -0.005805458 0.009488605 -0.010663909 -0.003746974 0.000182731 0.012024240 -0.007786774 -0.005357131 0.007836949 -0.007821091 0.011162784 -0.013196914 0.015725035 -0.000704032 0.001239071 -0.009900773 0.006182946 0.007437333 0.005304321 -0.007510784 -0.008484938 -0.006013582 0.002718135 0.005901461 0.008927789 -0.004174494 -0.008919094 -0.000573803 0.000194209 -0.000678299 -0.003009004 -0.004127206 -0.000955506 -0.004582279 0.001650972 -0.004199539 -0.000294445 0.002599348 -0.004456353 -0.001890360 -0.002039268 0.003814798 -0.002273991 0.002567794 -0.004311525 0.007668848 0.000409027 -0.001291995 -0.001312022 -0.010231354 0.013216748 0.011321775 0.009518911 -0.010017974 -0.005278229 -0.000723270 -0.005378156 -0.001664351 0.002459135 0.003763979 0.004237713 -0.003067177 -0.001250056 -0.004513377 0.002296473 0.001176228 0.002051789 -0.003050654 -0.003527160 0.005635747 0.002104960 0.005091002 0.000243084 0.000706691 0.001049381 0.000588498 -0.001617250 -0.000239846 -0.000406012 -0.000600409 -0.002239428 0.000150889 0.001421600 0.001928765 -0.001468583 -0.000182118 0.000042032 0.000587087 -0.000292131 0.002181489 0.001271327 -0.000525240 -0.002029799 -0.000961462 0.002187761 0.000471486 0.001971829 0.000244954 -0.000344152 -0.000798263 -0.000196288 -0.000097393 -0.001180688 -0.000788531 0.000620098 -0.000967793 -0.000380705 -0.000135152 0.000208671 0.000296775 -0.000429179 0.001204389 0.000477164 0.000908800 0.000807811 0.000944435 0.001204623 -0.001156716 0.000133194 -0.000400144 -0.000290554 -0.000748658 -0.000996050 0.015725035 0.005199994 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97378383523 -2044.97378695474 -0.000003119507 -2044.97378695257 0.000000002163 -2044.97378699005 -0.000000037476 -2044.97378699048 -0.000000000429 -2044.97378699064 -0.000000000157 -2044.97378699067 -0.000000000034 -2044.97378699071 -0.000000000042 -2044.97378699 8 2.038182335479e+03 -1.017637489973e+04 3.408930397548e+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) PT803943.800S Wed Jul 7 15:10:25 2021 -1.29357497e+00 -2.28836115e-01 8.57298038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.973787 5.838E-9 4.923E-5 -13.9818589,4.8008428,9.1810161,-17.7338279,-10.1571383,4.5730807 C01 [X(C19H17Cl2N3O3)] -0.9495966 -1.1314036 -0.5280666 0.000030172 0.000005086 0.000048704 -0.000050289 0.000012686 -0.000042655 0.000055627 -0.000000636 0.000031740 -0.000090159 0.000017575 0.000053404 -0.000049385 0.000049632 -0.000100544 0.000101540 0.000008298 0.000130950 0.000114600 0.000114368 -0.000029791 -0.000099596 -0.000030412 -0.000013931 0.000020082 -0.000135173 -0.000102105 -0.000092012 0.000011669 -0.000034244 0.000031293 -0.000043499 -0.000059920 0.000106231 -0.000036252 0.000029563 0.000106560 -0.000012413 0.000031248 0.000024981 0.000059904 0.000037303 -0.000048331 0.000073084 -0.000027491 0.000013880 0.000011009 -0.000017045 0.000074882 -0.000002589 0.000052366 -0.000071773 0.000001524 0.000016547 0.000001922 0.000002561 -0.000025580 -0.000078850 -0.000032874 -0.000009701 -0.000053925 0.000016579 -0.000025510 0.000051179 -0.000123108 0.000071137 -0.000068494 0.000024475 -0.000020066 0.000058949 0.000038212 0.000129783 -0.000003110 0.000056347 -0.000005572 -0.000134181 0.000001797 -0.000073582 0.000104856 -0.000055274 0.000002492 0.000008965 0.000006030 0.000018618 -0.000026631 -0.000003561 0.000007237 0.000020583 0.000017524 0.000016462 -0.000004752 -0.000020388 -0.000044095 -0.000034895 -0.000018131 0.000033994 -0.000001096 0.000002847 -0.000008781 -0.000007378 -0.000013660 -0.000002241 -0.000014587 0.000002679 -0.000022188 -0.000012617 -0.000017784 -0.000010502 -0.000008995 0.000015976 -0.000020362 0.000006699 0.000004754 0.000009250 0.000025669 -0.000001110 0.000002599 0.000009477 0.000000599 -0.000010205 0.000001178 0.000007208 0.000003643 -0.000010772 0.000008558 -0.000029940 0.000003033 -0.000028781 0.000020019 -0.000010532 0.000004667 -0.000011010 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-BELVIS12 PAULAPLA Optimization difenoconazole_RR CONF55 octanol EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF55 octanol 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/octanol/CONF55/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7698 1.7666 1.4202 1.4482 1.4226 1.439 1.3775 1.3913 1.3607 1.4522 1.3461 1.3212 1.3254 1.3625 1.5439 1.5338 1.5241 1.5208 1.0911 1.088 1.0886 1.0939 1.0904 1.4023 1.3983 1.0928 1.094 1.0929 1.3895 1.3901 1.0813 1.3922 1.0822 1.3924 1.082 1.0783 1.0795 1.389 1.3924 1.394 1.0833 1.3914 1.0835 1.3906 1.0827 1.3927 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -15.7982 -133.5204 104.0269 30.5007 -91.7199 147.282 -7.0975 110.2682 -128.857 25.5436 -93.8699 146.1788 -162.5264 19.6621 -116.7668 66.6722 -175.7484 -0.4269 93.3628 -144.962 -26.5989 -81.0049 40.6703 159.0334 0.4727 -179.5502 175.3997 -4.6232 0.2545 -179.3353 -0.2934 179.7308 0.0162 179.5984 58.1661 -62.5337 177.6166 -57.763 -178.4628 61.6875 -178.1001 61.2001 -58.6496 49.8568 -131.028 167.9837 -12.901 -71.7365 107.3788 -33.3641 84.7471 -150.0197 86.7997 -155.0891 -29.856 -145.9011 -27.7898 97.4433 -55.6174 -175.0015 64.8712 -169.7742 70.8417 -49.2856 62.5092 -56.875 -177.0022 0.1831 -179.4973 -178.9548 1.3648 179.9012 0.1681 -0.9195 179.3474 179.4994 -0.592 -0.8003 179.1083 -0.0854 179.8663 179.6464 -0.402 -178.1661 -0.2728 1.9239 179.8172 178.4189 0.7021 -1.5324 -179.2491 -176.6454 3.3304 -0.1182 179.8576 176.9076 -3.2095 0.4533 -179.6638 -0.2995 179.9581 179.725 -0.0174 -0.3613 -179.9019 179.7566 0.216 -179.6535 0.3904 0.0882 -179.8679 179.9863 -0.0575 -0.4741 179.482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00073 0.00263 0.00274 0.00348 0.00539 0.00642 0.00731 0.00828 0.01018 0.01192 0.01660 0.01694 0.01752 0.01760 0.01851 0.01982 0.02163 0.02304 0.02340 0.02399 0.02530 0.02607 0.02680 0.02708 0.02935 0.02984 0.03009 0.03447 0.03639 0.03702 0.04204 0.04312 0.04419 0.04482 0.05058 0.05116 0.05697 0.05764 0.06070 0.06588 0.07307 0.08275 0.09153 0.09231 0.09531 0.10386 0.10814 0.10881 0.11147 0.11180 0.11399 0.11557 0.11578 0.11676 0.11709 0.12163 0.12304 0.12351 0.14621 0.14855 0.15372 0.15414 0.15994 0.17374 0.17444 0.17599 0.18138 0.19131 0.19357 0.19610 0.20342 0.20623 0.21511 0.21706 0.22020 0.23291 0.23625 0.23655 0.24237 0.24974 0.25273 0.25558 0.27784 0.28717 0.28764 0.29491 0.29982 0.30135 0.31361 0.33117 0.33353 0.33511 0.33551 0.33879 0.34095 0.34279 0.34584 0.34647 0.35084 0.35864 0.35934 0.36103 0.36117 0.36186 0.36320 0.36410 0.36581 0.36895 0.37240 0.37777 0.38343 0.40174 0.40404 0.41089 0.42794 0.43908 0.44384 0.46171 0.46535 0.46759 0.47694 0.49766 0.50976 0.51317 0.52964 0.55660 Angle between quadratic step and forces= 78.12 degrees. 1 2 3 0.02260594 0.00019141 0.00000001 0.00009281 0.00000031 0.00000031 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 3.34447 3.33837 2.68370 2.73668 2.68827 2.71939 2.60308 2.62918 2.57137 2.74417 2.54371 2.49667 2.50456 2.57471 2.91763 2.89842 2.88006 2.87391 2.06184 2.05611 2.05724 2.06713 2.06050 2.64997 2.64243 2.06502 2.06744 2.06532 2.62569 2.62698 2.04344 2.63091 2.04504 2.63133 2.04466 2.03764 2.03991 2.62490 2.63118 2.63435 2.04705 2.62943 2.04746 2.62792 2.04601 2.63183 2.04588 1.89786 1.89903 2.08287 2.12701 1.91124 2.24153 1.79365 1.79606 1.85897 1.89853 1.96222 1.90793 1.90959 1.92497 1.76523 1.94795 1.85198 1.99897 1.95101 1.93672 1.94892 1.89416 1.88771 1.92347 1.90284 1.90602 1.79858 1.91975 1.88525 1.95237 1.98474 1.91816 2.16371 2.08411 2.03528 1.92285 1.91558 1.93957 1.89327 1.89645 1.89525 2.13444 2.01830 2.13044 2.14090 2.06675 2.07553 2.08413 2.11249 2.08656 2.07493 2.09701 2.11125 2.02099 2.16111 2.10045 1.92347 2.14160 2.21812 2.00032 2.12693 2.15591 2.06375 2.10071 2.11712 2.08565 2.08900 2.10853 2.08467 2.09373 2.10478 2.07726 2.10043 2.10548 2.07822 2.10059 2.10435 2.08125 2.07853 2.12341 -0.27573 -2.33037 1.81561 0.53234 -1.60081 2.57056 -0.12387 1.92454 -2.24898 0.44582 -1.63834 2.55130 -2.83662 0.34317 -2.03796 1.16365 -3.06739 -0.00745 1.62949 -2.53006 -0.46424 -1.41380 0.70983 2.77566 0.00825 -3.13374 3.06130 -0.08069 0.00444 -3.12999 -0.00512 3.13689 0.00028 3.13458 1.01519 -1.09142 3.09999 -1.00815 -3.11476 1.07665 -3.10843 1.06814 -1.02363 0.87016 -2.28687 2.93187 -0.22517 -1.25204 1.87411 -0.58231 1.47912 -2.61834 1.51494 -2.70682 -0.52108 -2.54645 -0.48502 1.70071 -0.97071 -3.05435 1.13222 -2.96312 1.23642 -0.86020 1.09099 -0.99266 -3.08927 0.00320 -3.13282 -3.12335 0.02382 3.13987 0.00293 -0.01605 3.13020 3.13285 -0.01033 -0.01397 3.12603 -0.00149 3.13926 3.13542 -0.00702 -3.10959 -0.00476 0.03358 3.13840 3.11400 0.01225 -0.02674 -3.12849 -3.08304 0.05813 -0.00206 3.13911 3.08762 -0.05602 0.00791 -3.13572 -0.00523 3.14086 3.13679 -0.00030 -0.00631 -3.13988 3.13734 0.00377 -3.13554 0.00681 0.00154 -3.13929 3.14135 -0.00100 -0.00828 3.13255 0.00006 0.00006 -0.00000 -0.00002 -0.00005 0.00003 0.00009 0.00002 0.00012 0.00003 -0.00010 -0.00009 -0.00003 -0.00000 0.00007 -0.00001 -0.00007 -0.00005 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00008 -0.00001 0.00001 0.00002 0.00002 0.00007 -0.00000 0.00009 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00007 -0.00000 -0.00000 0.00001 0.00015 -0.00001 0.00002 -0.00002 -0.00006 0.00001 -0.00005 -0.00000 0.00023 0.00003 0.00002 -0.00005 -0.00001 0.00007 0.00003 -0.00003 0.00000 0.00006 -0.00005 -0.00001 0.00005 -0.00001 -0.00002 -0.00005 0.00000 0.00003 0.00013 -0.00002 -0.00006 -0.00009 0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00000 0.00002 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00004 -0.00005 0.00005 -0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00009 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00000 0.00001 -0.00006 -0.00003 0.00001 0.00004 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00004 0.00000 -0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00007 0.00003 -0.00001 0.00007 0.00004 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00003 0.00006 0.00007 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00004 0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00036 0.00005 0.00003 -0.00024 0.00033 0.00034 -0.00057 0.00032 0.00005 -0.00018 -0.00019 -0.00004 0.00001 -0.00001 0.00017 -0.00017 -0.00006 0.00001 -0.00005 -0.00002 -0.00003 -0.00001 -0.00014 0.00029 -0.00004 0.00003 0.00004 0.00014 0.00001 -0.00001 -0.00004 -0.00006 -0.00011 0.00004 -0.00002 0.00003 0.00034 0.00017 -0.00009 0.00002 0.00029 -0.00002 0.00007 -0.00001 -0.00024 -0.00001 -0.00064 0.00010 0.00092 -0.00011 0.00000 -0.00003 0.00000 0.00015 0.00014 0.00029 -0.00074 -0.00059 0.00010 0.00077 0.00001 0.00036 -0.00024 -0.00040 0.00013 0.00014 0.00010 0.00031 -0.00029 0.00027 -0.00007 -0.00035 -0.00003 -0.00005 -0.00027 0.00042 -0.00038 0.00026 -0.00000 0.00017 -0.00013 0.00012 -0.00008 0.00020 -0.00009 0.00008 -0.00024 0.00002 -0.00011 0.00009 0.00002 -0.00000 -0.00002 -0.00006 0.00012 -0.00006 -0.00002 0.00022 -0.00020 0.00066 -0.00075 0.00007 -0.00007 0.00029 -0.00021 -0.00008 0.00009 -0.00000 -0.00128 0.00166 -0.00039 0.00026 -0.00034 0.00008 0.00004 0.00068 -0.00073 0.00001 0.00001 -0.00003 0.00017 -0.00019 0.00002 -0.00006 0.00017 -0.00010 -0.00325 -0.00278 -0.00347 0.00212 0.00241 0.00218 0.00318 0.00330 0.00394 -0.00186 -0.00231 -0.00244 0.01892 0.01961 -0.02643 -0.02620 0.00164 -0.00008 0.00378 0.00439 0.00399 0.00585 0.00646 0.00605 0.00007 0.00016 -0.00180 -0.00170 0.00007 0.00006 -0.00003 -0.00013 -0.00003 -0.00002 -0.00038 -0.00102 -0.00072 -0.00039 -0.00103 -0.00073 -0.00061 -0.00125 -0.00095 0.00273 0.00561 0.00250 0.00539 0.00232 0.00520 -0.00020 -0.00008 0.00032 0.00004 0.00016 0.00056 0.00002 0.00014 0.00054 0.00140 0.00149 0.00171 0.00140 0.00149 0.00171 0.00142 0.00151 0.00173 0.00241 0.00422 -0.00041 0.00141 -0.00382 -0.00292 -0.00114 -0.00024 0.00162 0.00051 -0.00008 -0.00119 -0.00045 0.00051 -0.00135 -0.00039 -0.00091 -0.00160 0.00019 -0.00050 0.00114 0.00185 0.00016 0.00087 -0.00014 0.00001 -0.00029 -0.00014 0.00038 -0.00018 0.00064 0.00008 -0.00031 -0.00039 -0.00046 -0.00054 -0.00039 -0.00040 0.00018 0.00016 0.00071 0.00056 0.00079 0.00065 -0.00036 -0.00021 -0.00034 -0.00020 0.00031 0.00036 0.00005 0.00003 -0.00024 0.00034 0.00034 -0.00057 0.00032 0.00005 -0.00018 -0.00019 -0.00004 0.00001 -0.00001 0.00017 -0.00017 -0.00006 0.00001 -0.00005 -0.00002 -0.00003 -0.00001 -0.00014 0.00029 -0.00004 0.00003 0.00004 0.00014 0.00001 -0.00001 -0.00004 -0.00006 -0.00011 0.00004 -0.00002 0.00003 0.00034 0.00017 -0.00009 0.00002 0.00029 -0.00002 0.00007 -0.00001 -0.00024 -0.00001 -0.00064 0.00010 0.00092 -0.00011 0.00000 -0.00003 0.00000 0.00015 0.00014 0.00029 -0.00074 -0.00059 0.00010 0.00077 0.00001 0.00036 -0.00024 -0.00040 0.00013 0.00014 0.00010 0.00031 -0.00029 0.00027 -0.00007 -0.00035 -0.00003 -0.00005 -0.00027 0.00042 -0.00038 0.00026 -0.00001 0.00017 -0.00013 0.00012 -0.00008 0.00020 -0.00009 0.00008 -0.00024 0.00001 -0.00011 0.00009 0.00002 -0.00000 -0.00002 -0.00006 0.00012 -0.00006 -0.00002 0.00022 -0.00020 0.00066 -0.00075 0.00007 -0.00007 0.00029 -0.00021 -0.00008 0.00009 -0.00000 -0.00128 0.00166 -0.00039 0.00026 -0.00034 0.00008 0.00004 0.00068 -0.00073 0.00001 0.00001 -0.00003 0.00017 -0.00019 0.00002 -0.00006 0.00017 -0.00010 -0.00325 -0.00278 -0.00347 0.00212 0.00240 0.00218 0.00318 0.00330 0.00394 -0.00186 -0.00231 -0.00244 0.01892 0.01961 -0.02643 -0.02620 0.00164 -0.00008 0.00378 0.00439 0.00399 0.00585 0.00646 0.00605 0.00007 0.00016 -0.00180 -0.00170 0.00007 0.00006 -0.00003 -0.00013 -0.00003 -0.00002 -0.00038 -0.00102 -0.00072 -0.00039 -0.00103 -0.00073 -0.00061 -0.00125 -0.00095 0.00273 0.00561 0.00250 0.00539 0.00232 0.00520 -0.00020 -0.00008 0.00032 0.00004 0.00016 0.00056 0.00002 0.00014 0.00054 0.00140 0.00149 0.00171 0.00140 0.00149 0.00171 0.00142 0.00151 0.00173 0.00241 0.00422 -0.00041 0.00141 -0.00382 -0.00292 -0.00114 -0.00024 0.00162 0.00051 -0.00008 -0.00119 -0.00045 0.00051 -0.00135 -0.00039 -0.00091 -0.00160 0.00019 -0.00050 0.00114 0.00185 0.00016 0.00087 -0.00014 0.00001 -0.00029 -0.00014 0.00038 -0.00018 0.00064 0.00008 -0.00031 -0.00039 -0.00046 -0.00054 -0.00039 -0.00040 0.00018 0.00016 0.00071 0.00056 0.00079 0.00065 -0.00036 -0.00021 -0.00034 -0.00020 3.34478 3.33873 2.68375 2.73671 2.68803 2.71973 2.60342 2.62861 2.57169 2.74422 2.54352 2.49648 2.50452 2.57472 2.91762 2.89858 2.87989 2.87385 2.06184 2.05606 2.05721 2.06710 2.06048 2.64983 2.64272 2.06498 2.06747 2.06536 2.62583 2.62700 2.04342 2.63087 2.04497 2.63123 2.04470 2.03762 2.03995 2.62524 2.63134 2.63426 2.04706 2.62972 2.04743 2.62799 2.04600 2.63158 2.04587 1.89722 1.89912 2.08379 2.12690 1.91124 2.24150 1.79365 1.79622 1.85912 1.89882 1.96148 1.90734 1.90969 1.92574 1.76524 1.94831 1.85174 1.99857 1.95114 1.93686 1.94902 1.89446 1.88742 1.92374 1.90278 1.90567 1.79855 1.91969 1.88499 1.95279 1.98436 1.91842 2.16370 2.08427 2.03515 1.92296 1.91550 1.93978 1.89319 1.89653 1.89500 2.13445 2.01819 2.13052 2.14092 2.06675 2.07551 2.08407 2.11261 2.08650 2.07491 2.09723 2.11104 2.02166 2.16035 2.10052 1.92340 2.14189 2.21790 2.00024 2.12702 2.15591 2.06246 2.10238 2.11673 2.08591 2.08866 2.10861 2.08471 2.09441 2.10406 2.07728 2.10045 2.10545 2.07839 2.10041 2.10436 2.08119 2.07869 2.12331 -0.27898 -2.33315 1.81214 0.53445 -1.59841 2.57273 -0.12069 1.92784 -2.24504 0.44396 -1.64065 2.54887 -2.81770 0.36278 -2.06439 1.13745 -3.06575 -0.00753 1.63327 -2.52567 -0.46025 -1.40796 0.71629 2.78171 0.00832 -3.13358 3.05950 -0.08239 0.00451 -3.12993 -0.00515 3.13677 0.00026 3.13456 1.01481 -1.09244 3.09928 -1.00854 -3.11579 1.07592 -3.10905 1.06689 -1.02458 0.87289 -2.28126 2.93437 -0.21977 -1.24972 1.87932 -0.58251 1.47904 -2.61802 1.51498 -2.70665 -0.52052 -2.54643 -0.48488 1.70125 -0.96931 -3.05287 1.13393 -2.96172 1.23791 -0.85848 1.09241 -0.99115 -3.08754 0.00560 -3.12860 -3.12376 0.02523 3.13605 0.00001 -0.01719 3.12996 3.13448 -0.00982 -0.01405 3.12484 -0.00194 3.13977 3.13407 -0.00740 -3.11049 -0.00636 0.03377 3.13790 3.11513 0.01410 -0.02658 -3.12761 -3.08318 0.05814 -0.00235 3.13896 3.08800 -0.05620 0.00855 -3.13565 -0.00553 3.14047 3.13634 -0.00084 -0.00669 -3.14028 3.13752 0.00393 -3.13484 0.00738 0.00233 -3.13864 3.14100 -0.00122 -0.00862 3.13235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000036 0.100024 0.022598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.482367e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.3449901463 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 -0.0527028403 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.667349 0.000000 3.062094 11.076018 0.000000 4.601102 10.147656 2.277912 0.000000 5.015866 5.909094 6.417932 6.327672 0.000000 4.525698 12.484275 2.855219 2.862921 7.853690 0.000000 5.800736 12.808454 3.889469 3.149034 8.615925 1.360711 0.000000 6.109054 14.497717 4.135822 4.467314 9.933693 2.191097 2.258563 0.000000 3.212722 10.285029 1.420153 1.422571 5.726210 2.479504 3.331592 4.340519 0.000000 4.351410 11.126053 1.448190 2.320374 7.077214 3.665904 4.356455 4.519232 2.331428 0.000000 3.447459 11.231809 2.410848 2.420847 6.427063 1.452154 2.459025 3.603699 1.543943 3.529062 0.000000 5.221093 11.008202 2.296285 1.439041 7.381686 3.279474 3.508374 4.207281 2.326889 1.524062 3.331690 0.000000 2.783994 8.974664 2.455872 2.413814 4.192641 3.820224 4.651108 5.811495 1.533777 3.307121 2.525625 3.487512 0.000000 4.607904 10.200573 2.456073 3.132984 6.514687 5.043834 5.741424 6.037905 3.161614 1.520807 4.611909 2.561322 3.496014 0.000000 1.769817 9.050545 3.046639 3.740301 3.626850 4.592938 5.632232 6.517923 2.592793 4.105898 3.245378 4.654722 1.402303 4.117382 0.000000 4.048116 7.790528 3.596714 2.711327 3.686290 4.728539 5.260566 6.753692 2.532613 4.067859 3.497075 3.901117 1.398313 3.987586 2.382959 0.000000 2.681605 8.044969 4.370736 4.840978 2.346221 5.910984 6.882274 7.889145 3.870621 5.284659 4.510995 5.810587 2.442504 5.001564 1.389457 2.767430 0.000000 4.545285 6.577214 4.781263 4.091978 2.443695 6.019166 6.577463 8.088777 3.834362 5.261726 4.698714 5.223652 2.446638 4.903162 2.778092 1.390141 2.415792 0.000000 3.993286 6.733572 5.084222 4.975180 1.377489 6.516637 7.285884 8.582708 4.350671 5.769021 5.107648 6.041783 2.817767 5.338281 2.401832 2.396132 1.392218 1.392442 0.000000 4.788220 13.550439 3.073826 3.772244 8.749589 1.346072 2.210567 1.325355 3.297034 3.791246 2.520037 3.739902 4.689617 5.255992 5.266587 5.761688 6.639202 7.045076 7.415411 0.000000 6.562350 14.019186 4.472474 4.088553 9.796003 2.095642 1.321182 1.362476 4.281411 4.766768 3.493440 4.023583 5.721061 6.252163 6.634498 6.428518 7.949067 7.776041 8.447288 2.102283 0.000000 6.287190 4.519197 7.318251 6.922916 1.391301 8.769427 9.397373 10.854049 6.570184 7.779260 7.380215 7.947667 5.073124 7.078073 4.776581 4.243214 3.611767 2.863534 2.389836 9.735436 10.605249 0.000000 7.303901 4.025500 8.392934 7.792385 2.386259 9.534908 10.061050 11.678880 7.499052 8.904869 8.141498 8.924432 6.028964 8.304876 5.793433 5.101313 4.640418 3.728604 3.417696 10.591467 11.323065 1.389038 0.000000 6.769856 4.023486 7.434471 7.036379 2.415104 9.191963 9.800477 11.175252 6.837064 7.653456 7.876896 7.871391 5.422386 6.725934 5.255561 4.540097 4.225966 3.287900 3.068521 10.097336 10.949911 1.392358 2.424410 0.000000 8.592505 2.730431 9.453987 8.678918 3.663001 10.624838 11.055225 12.748697 8.553269 9.820630 9.273611 9.755959 7.130724 9.123630 7.026461 6.064896 5.919290 4.721799 4.633488 11.713523 12.320065 2.404110 1.394036 2.798983 0.000000 8.138678 2.729992 8.606895 7.998813 3.679747 10.311359 10.811498 12.281734 7.971919 8.693406 9.035820 8.794115 6.619035 7.705247 6.584622 5.593744 5.596126 4.375536 4.377691 11.261798 11.970642 2.404038 2.798127 1.391435 2.430376 0.000000 8.939371 1.766588 9.530454 8.754111 4.142635 10.962287 11.385640 13.010142 8.745028 9.707434 9.659234 9.679203 7.367557 8.839450 7.345966 6.258370 6.298010 4.970758 4.999454 12.002856 12.604276 2.752615 2.399582 2.399796 1.390636 1.392704 0.000000 4.849764 12.158818 2.040745 3.228658 8.050090 3.930644 4.618119 4.244617 3.186117 1.091077 4.111278 2.178864 4.278436 2.165815 4.936140 5.137281 6.154325 6.325482 6.755570 3.679352 4.729368 8.796435 9.947958 8.648655 10.878210 9.695813 10.745980 0.000000 2.742728 11.525845 2.689550 3.361415 6.325010 2.072848 3.268602 3.968636 2.174418 4.041503 1.088045 4.182570 2.776264 5.032178 2.997487 3.945221 4.240313 4.965340 5.078783 2.732554 4.133790 7.425611 8.198862 8.016081 9.422514 9.258293 9.880955 4.524709 0.000000 4.084454 10.837537 3.344069 2.676722 6.253441 2.068624 2.562613 4.229882 2.159795 4.331441 1.088643 3.856182 2.738010 5.302896 3.552402 3.340750 4.619193 4.455523 4.991881 3.335542 3.801857 7.123169 7.724205 7.727762 8.822723 8.819812 9.302844 5.020021 1.774357 0.000000 5.734673 12.003955 2.770369 2.084188 8.298531 2.882711 2.876193 3.342110 2.866584 2.181962 3.409467 1.093880 4.250670 3.472861 5.383481 4.762468 6.625917 6.129351 6.937190 3.165762 3.118598 8.914463 9.842116 8.907746 10.698025 9.836560 10.678099 2.386555 4.284615 3.953884 0.000000 6.067364 10.672560 3.240586 2.056787 7.623173 4.286501 4.316777 5.117675 3.194265 2.201926 4.295656 1.090368 4.082766 2.691523 5.304741 4.172401 6.315427 5.392279 6.345964 4.782119 4.806634 8.010734 8.976006 7.781558 9.672347 8.566026 9.468460 2.808982 5.185010 4.674213 1.788163 0.000000 4.222386 10.428146 2.686008 3.953808 6.445766 5.499344 6.378787 6.454622 3.624193 2.157103 4.991349 3.489507 3.773132 1.092763 4.018563 4.446945 4.824439 5.200922 5.354647 5.565159 6.851370 7.113894 8.410663 6.762729 9.289415 7.820453 9.010475 2.521981 5.188794 5.773653 4.309037 3.757192 0.000000 5.688384 10.520195 3.392713 3.770455 7.345562 5.774315 6.315480 6.522666 4.087411 2.152788 5.509536 2.900515 4.497975 1.094044 5.186432 4.815635 6.005788 5.693660 6.225289 5.915977 6.704677 7.770681 8.995169 7.263797 9.698739 8.109442 9.284161 2.480840 6.013710 6.171915 3.719414 2.677643 1.774495 0.000000 4.545533 9.141059 2.771203 2.883365 5.624602 5.208084 5.847781 6.519784 2.994869 2.169248 4.536065 2.758230 2.933387 1.092921 3.651954 3.117882 4.359987 3.927808 4.471379 5.673806 6.557421 6.087853 7.289442 5.722781 8.068331 6.677608 7.781662 3.076623 5.005327 5.041111 3.818109 2.752079 1.775611 1.775883 0.000000 4.916483 7.949550 3.837506 2.291980 4.569821 4.653421 4.918338 6.584024 2.693740 4.037347 3.640675 3.488339 2.136271 4.065389 3.364215 1.081340 3.848760 2.134387 3.372822 5.759301 6.083446 4.905633 5.647048 5.080170 6.446881 5.948564 6.562595 5.110272 4.338371 3.372607 4.312152 3.579982 4.753744 4.727225 3.204484 0.000000 2.794367 8.385631 5.073072 5.824769 2.543234 6.641677 7.702016 8.545591 4.747909 6.049131 5.268309 6.725089 3.423717 5.724518 2.156909 3.849587 1.082186 3.392165 2.143722 7.253005 8.718506 3.899479 4.885298 4.568478 6.198359 5.949099 6.626621 6.826150 4.812673 5.435022 7.512115 7.271336 5.369896 6.729944 5.178409 4.930903 0.000000 5.627128 5.701670 5.680183 4.678737 2.724648 6.793170 7.192898 8.851176 4.680644 6.001363 5.535040 5.791890 3.419162 5.564400 3.859973 2.148051 3.401394 1.081990 2.158694 7.885532 8.415984 2.601527 3.240251 2.922857 4.002219 3.742813 4.195388 7.086008 5.902353 5.168750 6.704452 5.789150 5.957024 6.223067 4.517713 2.456523 4.291509 0.000000 4.215464 13.667993 2.902556 4.223713 8.615353 2.131436 3.236442 2.154730 3.457043 3.778479 2.841798 4.142232 4.702660 5.133461 5.018040 5.932893 6.382276 7.135551 7.319198 1.078271 3.160106 9.686529 10.614690 10.039971 11.788688 11.267366 12.068192 3.556455 2.694499 3.811769 3.745721 5.214073 5.229605 5.856892 5.639042 6.104415 6.868140 8.061607 0.000000 7.630352 14.652210 5.447404 4.825916 10.681714 3.136665 2.101565 2.155503 5.218968 5.578448 4.481716 4.676170 6.643845 7.037987 7.630463 7.228832 8.922248 8.576670 9.338589 3.144439 1.079476 11.423722 12.093210 11.746424 13.033234 12.704575 13.303295 5.500772 5.168810 4.654167 3.691741 5.297983 7.709563 7.378987 7.339193 6.767394 9.725478 9.135147 4.173973 0.000000 7.229118 4.889749 8.539121 7.963144 2.600371 9.424731 9.952479 11.601799 7.572093 9.198808 8.015936 9.189696 6.118629 8.751852 5.808798 5.293131 4.664557 3.993604 3.584520 10.503759 11.234519 2.143234 1.083251 3.399579 2.159556 3.881233 3.389640 10.233075 7.997740 7.523445 10.039559 9.342689 8.850757 9.522581 7.771513 5.880191 4.838224 3.641158 10.532925 12.008974 0.000000 6.247384 4.884997 6.794930 6.607866 2.650351 8.806821 9.486638 10.693961 6.373967 6.932586 7.539063 7.298030 5.021222 5.890903 4.825439 4.301055 3.911315 3.243068 2.979031 9.610019 10.565335 2.149281 3.401118 1.083469 3.882358 2.155138 3.388859 7.879237 7.667981 7.534696 8.361155 7.209451 5.847420 6.401562 4.941032 4.886520 4.259775 3.135249 9.489513 11.389122 4.285046 0.000000 9.431084 2.870969 10.336586 9.464384 4.537288 11.321512 11.689656 13.468871 9.362168 10.740295 9.978048 10.596744 7.962841 10.108496 7.877284 6.876726 6.777933 5.565912 5.511437 12.456140 12.978190 3.388887 2.154218 3.881666 1.082699 3.410087 2.154197 11.808555 10.127860 9.441747 11.502119 10.515183 10.306486 10.689887 9.046879 7.204533 7.033287 4.810463 12.571882 13.657220 2.495873 4.965053 0.000000 8.691892 2.868208 8.935344 8.341760 4.562159 10.800989 11.284095 12.682477 8.409618 8.859821 9.588490 8.989144 7.142231 7.745893 7.172848 6.133697 6.275362 5.044131 5.130403 11.700053 12.391076 3.389468 3.880733 2.151917 3.409250 1.082634 2.155324 9.821998 9.859987 9.441435 10.054606 8.657424 7.860888 8.015615 6.753396 6.406168 6.642514 4.429774 11.699308 13.103033 4.963857 2.490011 4.301262 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3928998 0.0631999 0.0606664 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= 1.35D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.57D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97378699065 -2044.97378699069 -0.000000000035 -2044.97378699 2 2.038182335637e+03 -1.017637489977e+04 3.408930397432e+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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13687 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.41D+02 7.60D+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= 5.93D+01 9.98D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.45D-01 4.72D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.09D-03 3.17D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 6.53D-06 2.17D-04. 124 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.40D-08 9.55D-06. 59 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.04D-11 2.61D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.45D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 846 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.284 27.495 343.783 24.811 6.834 297.573 481.524 36.897 406.510 36.402 13.795 345.457 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT155266.400S Wed Jul 7 17:52:25 2021 -1.29357452e+00 -2.28836270e-01 8.57298391e-01 4.63284094e+02 2.74945741e+01 3.43783275e+02 2.48114288e+01 6.83412290e+00 2.97573286e+02 -8.8375 -8.1544 -4.9664 -0.8979 -0.0014 0.0014 0.0015 21.6285 25.0483 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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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 7-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=n-Octanol) 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/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RR CONF55 octanol 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 2684.3449901463 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 -0.0527028403 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.667349 0.000000 3.062094 11.076018 0.000000 4.601102 10.147656 2.277912 0.000000 5.015866 5.909094 6.417932 6.327672 0.000000 4.525698 12.484275 2.855219 2.862921 7.853690 0.000000 5.800736 12.808454 3.889469 3.149034 8.615925 1.360711 0.000000 6.109054 14.497717 4.135822 4.467314 9.933693 2.191097 2.258563 0.000000 3.212722 10.285029 1.420153 1.422571 5.726210 2.479504 3.331592 4.340519 0.000000 4.351410 11.126053 1.448190 2.320374 7.077214 3.665904 4.356455 4.519232 2.331428 0.000000 3.447459 11.231809 2.410848 2.420847 6.427063 1.452154 2.459025 3.603699 1.543943 3.529062 0.000000 5.221093 11.008202 2.296285 1.439041 7.381686 3.279474 3.508374 4.207281 2.326889 1.524062 3.331690 0.000000 2.783994 8.974664 2.455872 2.413814 4.192641 3.820224 4.651108 5.811495 1.533777 3.307121 2.525625 3.487512 0.000000 4.607904 10.200573 2.456073 3.132984 6.514687 5.043834 5.741424 6.037905 3.161614 1.520807 4.611909 2.561322 3.496014 0.000000 1.769817 9.050545 3.046639 3.740301 3.626850 4.592938 5.632232 6.517923 2.592793 4.105898 3.245378 4.654722 1.402303 4.117382 0.000000 4.048116 7.790528 3.596714 2.711327 3.686290 4.728539 5.260566 6.753692 2.532613 4.067859 3.497075 3.901117 1.398313 3.987586 2.382959 0.000000 2.681605 8.044969 4.370736 4.840978 2.346221 5.910984 6.882274 7.889145 3.870621 5.284659 4.510995 5.810587 2.442504 5.001564 1.389457 2.767430 0.000000 4.545285 6.577214 4.781263 4.091978 2.443695 6.019166 6.577463 8.088777 3.834362 5.261726 4.698714 5.223652 2.446638 4.903162 2.778092 1.390141 2.415792 0.000000 3.993286 6.733572 5.084222 4.975180 1.377489 6.516637 7.285884 8.582708 4.350671 5.769021 5.107648 6.041783 2.817767 5.338281 2.401832 2.396132 1.392218 1.392442 0.000000 4.788220 13.550439 3.073826 3.772244 8.749589 1.346072 2.210567 1.325355 3.297034 3.791246 2.520037 3.739902 4.689617 5.255992 5.266587 5.761688 6.639202 7.045076 7.415411 0.000000 6.562350 14.019186 4.472474 4.088553 9.796003 2.095642 1.321182 1.362476 4.281411 4.766768 3.493440 4.023583 5.721061 6.252163 6.634498 6.428518 7.949067 7.776041 8.447288 2.102283 0.000000 6.287190 4.519197 7.318251 6.922916 1.391301 8.769427 9.397373 10.854049 6.570184 7.779260 7.380215 7.947667 5.073124 7.078073 4.776581 4.243214 3.611767 2.863534 2.389836 9.735436 10.605249 0.000000 7.303901 4.025500 8.392934 7.792385 2.386259 9.534908 10.061050 11.678880 7.499052 8.904869 8.141498 8.924432 6.028964 8.304876 5.793433 5.101313 4.640418 3.728604 3.417696 10.591467 11.323065 1.389038 0.000000 6.769856 4.023486 7.434471 7.036379 2.415104 9.191963 9.800477 11.175252 6.837064 7.653456 7.876896 7.871391 5.422386 6.725934 5.255561 4.540097 4.225966 3.287900 3.068521 10.097336 10.949911 1.392358 2.424410 0.000000 8.592505 2.730431 9.453987 8.678918 3.663001 10.624838 11.055225 12.748697 8.553269 9.820630 9.273611 9.755959 7.130724 9.123630 7.026461 6.064896 5.919290 4.721799 4.633488 11.713523 12.320065 2.404110 1.394036 2.798983 0.000000 8.138678 2.729992 8.606895 7.998813 3.679747 10.311359 10.811498 12.281734 7.971919 8.693406 9.035820 8.794115 6.619035 7.705247 6.584622 5.593744 5.596126 4.375536 4.377691 11.261798 11.970642 2.404038 2.798127 1.391435 2.430376 0.000000 8.939371 1.766588 9.530454 8.754111 4.142635 10.962287 11.385640 13.010142 8.745028 9.707434 9.659234 9.679203 7.367557 8.839450 7.345966 6.258370 6.298010 4.970758 4.999454 12.002856 12.604276 2.752615 2.399582 2.399796 1.390636 1.392704 0.000000 4.849764 12.158818 2.040745 3.228658 8.050090 3.930644 4.618119 4.244617 3.186117 1.091077 4.111278 2.178864 4.278436 2.165815 4.936140 5.137281 6.154325 6.325482 6.755570 3.679352 4.729368 8.796435 9.947958 8.648655 10.878210 9.695813 10.745980 0.000000 2.742728 11.525845 2.689550 3.361415 6.325010 2.072848 3.268602 3.968636 2.174418 4.041503 1.088045 4.182570 2.776264 5.032178 2.997487 3.945221 4.240313 4.965340 5.078783 2.732554 4.133790 7.425611 8.198862 8.016081 9.422514 9.258293 9.880955 4.524709 0.000000 4.084454 10.837537 3.344069 2.676722 6.253441 2.068624 2.562613 4.229882 2.159795 4.331441 1.088643 3.856182 2.738010 5.302896 3.552402 3.340750 4.619193 4.455523 4.991881 3.335542 3.801857 7.123169 7.724205 7.727762 8.822723 8.819812 9.302844 5.020021 1.774357 0.000000 5.734673 12.003955 2.770369 2.084188 8.298531 2.882711 2.876193 3.342110 2.866584 2.181962 3.409467 1.093880 4.250670 3.472861 5.383481 4.762468 6.625917 6.129351 6.937190 3.165762 3.118598 8.914463 9.842116 8.907746 10.698025 9.836560 10.678099 2.386555 4.284615 3.953884 0.000000 6.067364 10.672560 3.240586 2.056787 7.623173 4.286501 4.316777 5.117675 3.194265 2.201926 4.295656 1.090368 4.082766 2.691523 5.304741 4.172401 6.315427 5.392279 6.345964 4.782119 4.806634 8.010734 8.976006 7.781558 9.672347 8.566026 9.468460 2.808982 5.185010 4.674213 1.788163 0.000000 4.222386 10.428146 2.686008 3.953808 6.445766 5.499344 6.378787 6.454622 3.624193 2.157103 4.991349 3.489507 3.773132 1.092763 4.018563 4.446945 4.824439 5.200922 5.354647 5.565159 6.851370 7.113894 8.410663 6.762729 9.289415 7.820453 9.010475 2.521981 5.188794 5.773653 4.309037 3.757192 0.000000 5.688384 10.520195 3.392713 3.770455 7.345562 5.774315 6.315480 6.522666 4.087411 2.152788 5.509536 2.900515 4.497975 1.094044 5.186432 4.815635 6.005788 5.693660 6.225289 5.915977 6.704677 7.770681 8.995169 7.263797 9.698739 8.109442 9.284161 2.480840 6.013710 6.171915 3.719414 2.677643 1.774495 0.000000 4.545533 9.141059 2.771203 2.883365 5.624602 5.208084 5.847781 6.519784 2.994869 2.169248 4.536065 2.758230 2.933387 1.092921 3.651954 3.117882 4.359987 3.927808 4.471379 5.673806 6.557421 6.087853 7.289442 5.722781 8.068331 6.677608 7.781662 3.076623 5.005327 5.041111 3.818109 2.752079 1.775611 1.775883 0.000000 4.916483 7.949550 3.837506 2.291980 4.569821 4.653421 4.918338 6.584024 2.693740 4.037347 3.640675 3.488339 2.136271 4.065389 3.364215 1.081340 3.848760 2.134387 3.372822 5.759301 6.083446 4.905633 5.647048 5.080170 6.446881 5.948564 6.562595 5.110272 4.338371 3.372607 4.312152 3.579982 4.753744 4.727225 3.204484 0.000000 2.794367 8.385631 5.073072 5.824769 2.543234 6.641677 7.702016 8.545591 4.747909 6.049131 5.268309 6.725089 3.423717 5.724518 2.156909 3.849587 1.082186 3.392165 2.143722 7.253005 8.718506 3.899479 4.885298 4.568478 6.198359 5.949099 6.626621 6.826150 4.812673 5.435022 7.512115 7.271336 5.369896 6.729944 5.178409 4.930903 0.000000 5.627128 5.701670 5.680183 4.678737 2.724648 6.793170 7.192898 8.851176 4.680644 6.001363 5.535040 5.791890 3.419162 5.564400 3.859973 2.148051 3.401394 1.081990 2.158694 7.885532 8.415984 2.601527 3.240251 2.922857 4.002219 3.742813 4.195388 7.086008 5.902353 5.168750 6.704452 5.789150 5.957024 6.223067 4.517713 2.456523 4.291509 0.000000 4.215464 13.667993 2.902556 4.223713 8.615353 2.131436 3.236442 2.154730 3.457043 3.778479 2.841798 4.142232 4.702660 5.133461 5.018040 5.932893 6.382276 7.135551 7.319198 1.078271 3.160106 9.686529 10.614690 10.039971 11.788688 11.267366 12.068192 3.556455 2.694499 3.811769 3.745721 5.214073 5.229605 5.856892 5.639042 6.104415 6.868140 8.061607 0.000000 7.630352 14.652210 5.447404 4.825916 10.681714 3.136665 2.101565 2.155503 5.218968 5.578448 4.481716 4.676170 6.643845 7.037987 7.630463 7.228832 8.922248 8.576670 9.338589 3.144439 1.079476 11.423722 12.093210 11.746424 13.033234 12.704575 13.303295 5.500772 5.168810 4.654167 3.691741 5.297983 7.709563 7.378987 7.339193 6.767394 9.725478 9.135147 4.173973 0.000000 7.229118 4.889749 8.539121 7.963144 2.600371 9.424731 9.952479 11.601799 7.572093 9.198808 8.015936 9.189696 6.118629 8.751852 5.808798 5.293131 4.664557 3.993604 3.584520 10.503759 11.234519 2.143234 1.083251 3.399579 2.159556 3.881233 3.389640 10.233075 7.997740 7.523445 10.039559 9.342689 8.850757 9.522581 7.771513 5.880191 4.838224 3.641158 10.532925 12.008974 0.000000 6.247384 4.884997 6.794930 6.607866 2.650351 8.806821 9.486638 10.693961 6.373967 6.932586 7.539063 7.298030 5.021222 5.890903 4.825439 4.301055 3.911315 3.243068 2.979031 9.610019 10.565335 2.149281 3.401118 1.083469 3.882358 2.155138 3.388859 7.879237 7.667981 7.534696 8.361155 7.209451 5.847420 6.401562 4.941032 4.886520 4.259775 3.135249 9.489513 11.389122 4.285046 0.000000 9.431084 2.870969 10.336586 9.464384 4.537288 11.321512 11.689656 13.468871 9.362168 10.740295 9.978048 10.596744 7.962841 10.108496 7.877284 6.876726 6.777933 5.565912 5.511437 12.456140 12.978190 3.388887 2.154218 3.881666 1.082699 3.410087 2.154197 11.808555 10.127860 9.441747 11.502119 10.515183 10.306486 10.689887 9.046879 7.204533 7.033287 4.810463 12.571882 13.657220 2.495873 4.965053 0.000000 8.691892 2.868208 8.935344 8.341760 4.562159 10.800989 11.284095 12.682477 8.409618 8.859821 9.588490 8.989144 7.142231 7.745893 7.172848 6.133697 6.275362 5.044131 5.130403 11.700053 12.391076 3.389468 3.880733 2.151917 3.409250 1.082634 2.155324 9.821998 9.859987 9.441435 10.054606 8.657424 7.860888 8.015615 6.753396 6.406168 6.642514 4.429774 11.699308 13.103033 4.963857 2.490011 4.301262 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3928998 0.0631999 0.0606664 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= 1.35D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.57D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97378699060 -2044.97378699 1 2.038182335872e+03 -1.017637489839e+04 3.408930395820e+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. PT1311.600S Wed Jul 7 17:53:54 2021 GINC-BELVIS12 PAULAPLA 07-Jul-2021 0 Wavefunction difenoconazole_RR CONF55 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.973787 RMSD=2.740e-09 Dipole=-0.9495958,-1.1314038,-0.5280666 Quadrupole=-13.9818485,4.800837,9.1810115,-17.7338237,-10.1571344,4.5730823 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7008073197 -0.5986549176 3.0016962907 0 -7.1728412133 -1.6893326708 -2.8173346524 0 3.3238936229 -0.2802272464 0.4247572765 0 2.473051604 1.0333793426 -1.2303530329 0 -3.0072351887 -0.8733993748 1.2935504972 0 4.0738966183 2.4643816774 0.6632796073 0 4.295453702 3.419342732 -0.2803819792 0 6.2539834195 2.6367948301 0.5276319626 0 2.3691974568 0.7364840537 0.1570095602 0 3.7435333405 -0.8667764555 -0.8310763797 0 2.7370207408 1.9919789 0.9768864544 0 3.5996499853 0.3219514269 -1.7739386041 0 0.93639655 0.2928184307 0.477499139 0 2.891300979 -2.0714036553 -1.1990792948 0 0.5520254926 -0.2995546578 1.6890298258 0 -0.0727818075 0.4942080319 -0.4692217914 0 -0.7569961402 -0.6960555002 1.9336500175 0 -1.3927439679 0.1168376568 -0.2506304304 0 -1.7280239905 -0.4881576493 0.9578659595 0 5.2525698719 2.0080873667 1.1263493432 0 5.6141838846 3.4879846799 -0.322351668 0 -3.9527026254 -1.0478298002 0.2878744392 0 -5.0676215839 -0.2193622332 0.2829691622 0 -3.8113798593 -2.0760244723 -0.6402987322 0 -6.0654715208 -0.4169638002 -0.6702289712 0 -4.8009425286 -2.2733674908 -1.5983765737 0 -5.9163665552 -1.439432951 -1.6009241717 0 4.7877419592 -1.1534877488 -0.6973858308 0 2.6885953493 1.7730548328 2.0415781301 0 2.0322665964 2.7879224786 0.7424948739 0 4.487099638 0.9613693648 -1.7616405363 0 3.3584212806 0.0414888398 -2.7996347431 0 2.9072147346 -2.8055860695 -0.3898488248 0 3.2882969186 -2.5429759157 -2.1029296307 0 1.8549062629 -1.7786807047 -1.3852917994 0 0.1893249972 0.9588281794 -1.4098192317 0 -1.0324214358 -1.1647305759 2.8693912541 0 -2.141715909 0.2941717033 -1.0110882582 0 5.32461158 1.2390088993 1.8786772841 0 6.1285260162 4.1739819145 -0.9781932814 0 -5.1518871598 0.5712012898 1.0187282069 0 -2.9352006833 -2.7127990554 -0.6132223884 0 -6.9406246911 0.2202888128 -0.6861654025 0 -4.7069000387 -3.0693625063 -2.3261428922 Gaussian 16 7-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=n-Octanol) 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/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RR CONF55 octanol 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 2684.3449901463 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 -0.0527028403 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.667349 0.000000 3.062094 11.076018 0.000000 4.601102 10.147656 2.277912 0.000000 5.015866 5.909094 6.417932 6.327672 0.000000 4.525698 12.484275 2.855219 2.862921 7.853690 0.000000 5.800736 12.808454 3.889469 3.149034 8.615925 1.360711 0.000000 6.109054 14.497717 4.135822 4.467314 9.933693 2.191097 2.258563 0.000000 3.212722 10.285029 1.420153 1.422571 5.726210 2.479504 3.331592 4.340519 0.000000 4.351410 11.126053 1.448190 2.320374 7.077214 3.665904 4.356455 4.519232 2.331428 0.000000 3.447459 11.231809 2.410848 2.420847 6.427063 1.452154 2.459025 3.603699 1.543943 3.529062 0.000000 5.221093 11.008202 2.296285 1.439041 7.381686 3.279474 3.508374 4.207281 2.326889 1.524062 3.331690 0.000000 2.783994 8.974664 2.455872 2.413814 4.192641 3.820224 4.651108 5.811495 1.533777 3.307121 2.525625 3.487512 0.000000 4.607904 10.200573 2.456073 3.132984 6.514687 5.043834 5.741424 6.037905 3.161614 1.520807 4.611909 2.561322 3.496014 0.000000 1.769817 9.050545 3.046639 3.740301 3.626850 4.592938 5.632232 6.517923 2.592793 4.105898 3.245378 4.654722 1.402303 4.117382 0.000000 4.048116 7.790528 3.596714 2.711327 3.686290 4.728539 5.260566 6.753692 2.532613 4.067859 3.497075 3.901117 1.398313 3.987586 2.382959 0.000000 2.681605 8.044969 4.370736 4.840978 2.346221 5.910984 6.882274 7.889145 3.870621 5.284659 4.510995 5.810587 2.442504 5.001564 1.389457 2.767430 0.000000 4.545285 6.577214 4.781263 4.091978 2.443695 6.019166 6.577463 8.088777 3.834362 5.261726 4.698714 5.223652 2.446638 4.903162 2.778092 1.390141 2.415792 0.000000 3.993286 6.733572 5.084222 4.975180 1.377489 6.516637 7.285884 8.582708 4.350671 5.769021 5.107648 6.041783 2.817767 5.338281 2.401832 2.396132 1.392218 1.392442 0.000000 4.788220 13.550439 3.073826 3.772244 8.749589 1.346072 2.210567 1.325355 3.297034 3.791246 2.520037 3.739902 4.689617 5.255992 5.266587 5.761688 6.639202 7.045076 7.415411 0.000000 6.562350 14.019186 4.472474 4.088553 9.796003 2.095642 1.321182 1.362476 4.281411 4.766768 3.493440 4.023583 5.721061 6.252163 6.634498 6.428518 7.949067 7.776041 8.447288 2.102283 0.000000 6.287190 4.519197 7.318251 6.922916 1.391301 8.769427 9.397373 10.854049 6.570184 7.779260 7.380215 7.947667 5.073124 7.078073 4.776581 4.243214 3.611767 2.863534 2.389836 9.735436 10.605249 0.000000 7.303901 4.025500 8.392934 7.792385 2.386259 9.534908 10.061050 11.678880 7.499052 8.904869 8.141498 8.924432 6.028964 8.304876 5.793433 5.101313 4.640418 3.728604 3.417696 10.591467 11.323065 1.389038 0.000000 6.769856 4.023486 7.434471 7.036379 2.415104 9.191963 9.800477 11.175252 6.837064 7.653456 7.876896 7.871391 5.422386 6.725934 5.255561 4.540097 4.225966 3.287900 3.068521 10.097336 10.949911 1.392358 2.424410 0.000000 8.592505 2.730431 9.453987 8.678918 3.663001 10.624838 11.055225 12.748697 8.553269 9.820630 9.273611 9.755959 7.130724 9.123630 7.026461 6.064896 5.919290 4.721799 4.633488 11.713523 12.320065 2.404110 1.394036 2.798983 0.000000 8.138678 2.729992 8.606895 7.998813 3.679747 10.311359 10.811498 12.281734 7.971919 8.693406 9.035820 8.794115 6.619035 7.705247 6.584622 5.593744 5.596126 4.375536 4.377691 11.261798 11.970642 2.404038 2.798127 1.391435 2.430376 0.000000 8.939371 1.766588 9.530454 8.754111 4.142635 10.962287 11.385640 13.010142 8.745028 9.707434 9.659234 9.679203 7.367557 8.839450 7.345966 6.258370 6.298010 4.970758 4.999454 12.002856 12.604276 2.752615 2.399582 2.399796 1.390636 1.392704 0.000000 4.849764 12.158818 2.040745 3.228658 8.050090 3.930644 4.618119 4.244617 3.186117 1.091077 4.111278 2.178864 4.278436 2.165815 4.936140 5.137281 6.154325 6.325482 6.755570 3.679352 4.729368 8.796435 9.947958 8.648655 10.878210 9.695813 10.745980 0.000000 2.742728 11.525845 2.689550 3.361415 6.325010 2.072848 3.268602 3.968636 2.174418 4.041503 1.088045 4.182570 2.776264 5.032178 2.997487 3.945221 4.240313 4.965340 5.078783 2.732554 4.133790 7.425611 8.198862 8.016081 9.422514 9.258293 9.880955 4.524709 0.000000 4.084454 10.837537 3.344069 2.676722 6.253441 2.068624 2.562613 4.229882 2.159795 4.331441 1.088643 3.856182 2.738010 5.302896 3.552402 3.340750 4.619193 4.455523 4.991881 3.335542 3.801857 7.123169 7.724205 7.727762 8.822723 8.819812 9.302844 5.020021 1.774357 0.000000 5.734673 12.003955 2.770369 2.084188 8.298531 2.882711 2.876193 3.342110 2.866584 2.181962 3.409467 1.093880 4.250670 3.472861 5.383481 4.762468 6.625917 6.129351 6.937190 3.165762 3.118598 8.914463 9.842116 8.907746 10.698025 9.836560 10.678099 2.386555 4.284615 3.953884 0.000000 6.067364 10.672560 3.240586 2.056787 7.623173 4.286501 4.316777 5.117675 3.194265 2.201926 4.295656 1.090368 4.082766 2.691523 5.304741 4.172401 6.315427 5.392279 6.345964 4.782119 4.806634 8.010734 8.976006 7.781558 9.672347 8.566026 9.468460 2.808982 5.185010 4.674213 1.788163 0.000000 4.222386 10.428146 2.686008 3.953808 6.445766 5.499344 6.378787 6.454622 3.624193 2.157103 4.991349 3.489507 3.773132 1.092763 4.018563 4.446945 4.824439 5.200922 5.354647 5.565159 6.851370 7.113894 8.410663 6.762729 9.289415 7.820453 9.010475 2.521981 5.188794 5.773653 4.309037 3.757192 0.000000 5.688384 10.520195 3.392713 3.770455 7.345562 5.774315 6.315480 6.522666 4.087411 2.152788 5.509536 2.900515 4.497975 1.094044 5.186432 4.815635 6.005788 5.693660 6.225289 5.915977 6.704677 7.770681 8.995169 7.263797 9.698739 8.109442 9.284161 2.480840 6.013710 6.171915 3.719414 2.677643 1.774495 0.000000 4.545533 9.141059 2.771203 2.883365 5.624602 5.208084 5.847781 6.519784 2.994869 2.169248 4.536065 2.758230 2.933387 1.092921 3.651954 3.117882 4.359987 3.927808 4.471379 5.673806 6.557421 6.087853 7.289442 5.722781 8.068331 6.677608 7.781662 3.076623 5.005327 5.041111 3.818109 2.752079 1.775611 1.775883 0.000000 4.916483 7.949550 3.837506 2.291980 4.569821 4.653421 4.918338 6.584024 2.693740 4.037347 3.640675 3.488339 2.136271 4.065389 3.364215 1.081340 3.848760 2.134387 3.372822 5.759301 6.083446 4.905633 5.647048 5.080170 6.446881 5.948564 6.562595 5.110272 4.338371 3.372607 4.312152 3.579982 4.753744 4.727225 3.204484 0.000000 2.794367 8.385631 5.073072 5.824769 2.543234 6.641677 7.702016 8.545591 4.747909 6.049131 5.268309 6.725089 3.423717 5.724518 2.156909 3.849587 1.082186 3.392165 2.143722 7.253005 8.718506 3.899479 4.885298 4.568478 6.198359 5.949099 6.626621 6.826150 4.812673 5.435022 7.512115 7.271336 5.369896 6.729944 5.178409 4.930903 0.000000 5.627128 5.701670 5.680183 4.678737 2.724648 6.793170 7.192898 8.851176 4.680644 6.001363 5.535040 5.791890 3.419162 5.564400 3.859973 2.148051 3.401394 1.081990 2.158694 7.885532 8.415984 2.601527 3.240251 2.922857 4.002219 3.742813 4.195388 7.086008 5.902353 5.168750 6.704452 5.789150 5.957024 6.223067 4.517713 2.456523 4.291509 0.000000 4.215464 13.667993 2.902556 4.223713 8.615353 2.131436 3.236442 2.154730 3.457043 3.778479 2.841798 4.142232 4.702660 5.133461 5.018040 5.932893 6.382276 7.135551 7.319198 1.078271 3.160106 9.686529 10.614690 10.039971 11.788688 11.267366 12.068192 3.556455 2.694499 3.811769 3.745721 5.214073 5.229605 5.856892 5.639042 6.104415 6.868140 8.061607 0.000000 7.630352 14.652210 5.447404 4.825916 10.681714 3.136665 2.101565 2.155503 5.218968 5.578448 4.481716 4.676170 6.643845 7.037987 7.630463 7.228832 8.922248 8.576670 9.338589 3.144439 1.079476 11.423722 12.093210 11.746424 13.033234 12.704575 13.303295 5.500772 5.168810 4.654167 3.691741 5.297983 7.709563 7.378987 7.339193 6.767394 9.725478 9.135147 4.173973 0.000000 7.229118 4.889749 8.539121 7.963144 2.600371 9.424731 9.952479 11.601799 7.572093 9.198808 8.015936 9.189696 6.118629 8.751852 5.808798 5.293131 4.664557 3.993604 3.584520 10.503759 11.234519 2.143234 1.083251 3.399579 2.159556 3.881233 3.389640 10.233075 7.997740 7.523445 10.039559 9.342689 8.850757 9.522581 7.771513 5.880191 4.838224 3.641158 10.532925 12.008974 0.000000 6.247384 4.884997 6.794930 6.607866 2.650351 8.806821 9.486638 10.693961 6.373967 6.932586 7.539063 7.298030 5.021222 5.890903 4.825439 4.301055 3.911315 3.243068 2.979031 9.610019 10.565335 2.149281 3.401118 1.083469 3.882358 2.155138 3.388859 7.879237 7.667981 7.534696 8.361155 7.209451 5.847420 6.401562 4.941032 4.886520 4.259775 3.135249 9.489513 11.389122 4.285046 0.000000 9.431084 2.870969 10.336586 9.464384 4.537288 11.321512 11.689656 13.468871 9.362168 10.740295 9.978048 10.596744 7.962841 10.108496 7.877284 6.876726 6.777933 5.565912 5.511437 12.456140 12.978190 3.388887 2.154218 3.881666 1.082699 3.410087 2.154197 11.808555 10.127860 9.441747 11.502119 10.515183 10.306486 10.689887 9.046879 7.204533 7.033287 4.810463 12.571882 13.657220 2.495873 4.965053 0.000000 8.691892 2.868208 8.935344 8.341760 4.562159 10.800989 11.284095 12.682477 8.409618 8.859821 9.588490 8.989144 7.142231 7.745893 7.172848 6.133697 6.275362 5.044131 5.130403 11.700053 12.391076 3.389468 3.880733 2.151917 3.409250 1.082634 2.155324 9.821998 9.859987 9.441435 10.054606 8.657424 7.860888 8.015615 6.753396 6.406168 6.642514 4.429774 11.699308 13.103033 4.963857 2.490011 4.301262 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3928998 0.0631999 0.0606664 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= 1.35D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.57D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97378699060 -2044.97378699 1 2.038182335872e+03 -1.017637489839e+04 3.408930395820e+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 4.7026 263.65 0.0472 0.000 103 107 -0.14055 105 106 0.66355 -2044.80097071 2 Singlet-A 4.9811 248.91 0.2094 0.000 101 107 0.11034 104 106 0.21393 105 107 0.60260 105 108 0.15660 105 109 0.14618 3 Singlet-A 5.0321 246.39 0.0931 0.000 101 107 0.16853 103 107 -0.13131 103 109 0.13624 104 106 0.23068 105 107 -0.31174 105 108 0.48331 105 109 0.11878 4 Singlet-A 5.2643 235.52 0.0785 0.000 101 107 0.11400 103 106 -0.17754 104 106 0.50334 104 108 -0.10563 105 107 -0.12207 105 108 -0.38795 5 Singlet-A 5.3674 230.99 0.0312 0.000 103 106 -0.15492 104 106 -0.21625 104 107 0.24495 105 109 0.57658 6 Singlet-A 5.5239 224.45 0.0094 0.000 101 107 -0.15890 103 106 0.21497 103 107 -0.29784 103 108 -0.13207 104 106 0.15900 104 108 0.46135 104 109 0.11287 105 106 -0.14368 105 108 -0.12941 7 Singlet-A 5.5608 222.96 0.2381 0.000 103 106 0.51469 103 107 0.12662 104 107 0.34094 104 108 -0.14821 104 109 -0.13596 8 Singlet-A 5.6631 218.93 0.0331 0.000 101 106 0.11641 102 106 0.25678 102 108 0.10386 103 106 0.11887 104 107 -0.33505 105 109 0.16658 105 110 0.38498 105 112 -0.19754 9 Singlet-A 5.6823 218.19 0.0217 0.000 100 106 0.15370 102 106 0.52309 102 108 0.18589 103 106 -0.13209 103 108 0.17007 105 110 -0.25748 105 112 0.14705 10 Singlet-A 5.7305 216.36 0.0365 0.000 101 106 -0.19518 102 107 0.10667 102 109 -0.10260 103 106 -0.19983 103 108 0.19028 104 107 0.32414 104 109 0.17519 105 109 -0.14240 105 110 0.26176 105 111 0.11730 105 112 -0.27137 PT70939.900S Wed Jul 7 19:07:59 2021 GINC-BELVIS12 PAULAPLA 07-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF55 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.973787 RMSD=3.974e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7008073197 -0.5986549176 3.0016962907 0 -7.1728412133 -1.6893326708 -2.8173346524 0 3.3238936229 -0.2802272464 0.4247572765 0 2.473051604 1.0333793426 -1.2303530329 0 -3.0072351887 -0.8733993748 1.2935504972 0 4.0738966183 2.4643816774 0.6632796073 0 4.295453702 3.419342732 -0.2803819792 0 6.2539834195 2.6367948301 0.5276319626 0 2.3691974568 0.7364840537 0.1570095602 0 3.7435333405 -0.8667764555 -0.8310763797 0 2.7370207408 1.9919789 0.9768864544 0 3.5996499853 0.3219514269 -1.7739386041 0 0.93639655 0.2928184307 0.477499139 0 2.891300979 -2.0714036553 -1.1990792948 0 0.5520254926 -0.2995546578 1.6890298258 0 -0.0727818075 0.4942080319 -0.4692217914 0 -0.7569961402 -0.6960555002 1.9336500175 0 -1.3927439679 0.1168376568 -0.2506304304 0 -1.7280239905 -0.4881576493 0.9578659595 0 5.2525698719 2.0080873667 1.1263493432 0 5.6141838846 3.4879846799 -0.322351668 0 -3.9527026254 -1.0478298002 0.2878744392 0 -5.0676215839 -0.2193622332 0.2829691622 0 -3.8113798593 -2.0760244723 -0.6402987322 0 -6.0654715208 -0.4169638002 -0.6702289712 0 -4.8009425286 -2.2733674908 -1.5983765737 0 -5.9163665552 -1.439432951 -1.6009241717 0 4.7877419592 -1.1534877488 -0.6973858308 0 2.6885953493 1.7730548328 2.0415781301 0 2.0322665964 2.7879224786 0.7424948739 0 4.487099638 0.9613693648 -1.7616405363 0 3.3584212806 0.0414888398 -2.7996347431 0 2.9072147346 -2.8055860695 -0.3898488248 0 3.2882969186 -2.5429759157 -2.1029296307 0 1.8549062629 -1.7786807047 -1.3852917994 0 0.1893249972 0.9588281794 -1.4098192317 0 -1.0324214358 -1.1647305759 2.8693912541 0 -2.141715909 0.2941717033 -1.0110882582 0 5.32461158 1.2390088993 1.8786772841 0 6.1285260162 4.1739819145 -0.9781932814 0 -5.1518871598 0.5712012898 1.0187282069 0 -2.9352006833 -2.7127990554 -0.6132223884 0 -6.9406246911 0.2202888128 -0.6861654025 0 -4.7069000387 -3.0693625063 -2.3261428922 Gaussian 16 7-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=n-Octanol) 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/octanol/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RR CONF55 octanol 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 2684.3449901463 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 -0.0527028403 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.667349 0.000000 3.062094 11.076018 0.000000 4.601102 10.147656 2.277912 0.000000 5.015866 5.909094 6.417932 6.327672 0.000000 4.525698 12.484275 2.855219 2.862921 7.853690 0.000000 5.800736 12.808454 3.889469 3.149034 8.615925 1.360711 0.000000 6.109054 14.497717 4.135822 4.467314 9.933693 2.191097 2.258563 0.000000 3.212722 10.285029 1.420153 1.422571 5.726210 2.479504 3.331592 4.340519 0.000000 4.351410 11.126053 1.448190 2.320374 7.077214 3.665904 4.356455 4.519232 2.331428 0.000000 3.447459 11.231809 2.410848 2.420847 6.427063 1.452154 2.459025 3.603699 1.543943 3.529062 0.000000 5.221093 11.008202 2.296285 1.439041 7.381686 3.279474 3.508374 4.207281 2.326889 1.524062 3.331690 0.000000 2.783994 8.974664 2.455872 2.413814 4.192641 3.820224 4.651108 5.811495 1.533777 3.307121 2.525625 3.487512 0.000000 4.607904 10.200573 2.456073 3.132984 6.514687 5.043834 5.741424 6.037905 3.161614 1.520807 4.611909 2.561322 3.496014 0.000000 1.769817 9.050545 3.046639 3.740301 3.626850 4.592938 5.632232 6.517923 2.592793 4.105898 3.245378 4.654722 1.402303 4.117382 0.000000 4.048116 7.790528 3.596714 2.711327 3.686290 4.728539 5.260566 6.753692 2.532613 4.067859 3.497075 3.901117 1.398313 3.987586 2.382959 0.000000 2.681605 8.044969 4.370736 4.840978 2.346221 5.910984 6.882274 7.889145 3.870621 5.284659 4.510995 5.810587 2.442504 5.001564 1.389457 2.767430 0.000000 4.545285 6.577214 4.781263 4.091978 2.443695 6.019166 6.577463 8.088777 3.834362 5.261726 4.698714 5.223652 2.446638 4.903162 2.778092 1.390141 2.415792 0.000000 3.993286 6.733572 5.084222 4.975180 1.377489 6.516637 7.285884 8.582708 4.350671 5.769021 5.107648 6.041783 2.817767 5.338281 2.401832 2.396132 1.392218 1.392442 0.000000 4.788220 13.550439 3.073826 3.772244 8.749589 1.346072 2.210567 1.325355 3.297034 3.791246 2.520037 3.739902 4.689617 5.255992 5.266587 5.761688 6.639202 7.045076 7.415411 0.000000 6.562350 14.019186 4.472474 4.088553 9.796003 2.095642 1.321182 1.362476 4.281411 4.766768 3.493440 4.023583 5.721061 6.252163 6.634498 6.428518 7.949067 7.776041 8.447288 2.102283 0.000000 6.287190 4.519197 7.318251 6.922916 1.391301 8.769427 9.397373 10.854049 6.570184 7.779260 7.380215 7.947667 5.073124 7.078073 4.776581 4.243214 3.611767 2.863534 2.389836 9.735436 10.605249 0.000000 7.303901 4.025500 8.392934 7.792385 2.386259 9.534908 10.061050 11.678880 7.499052 8.904869 8.141498 8.924432 6.028964 8.304876 5.793433 5.101313 4.640418 3.728604 3.417696 10.591467 11.323065 1.389038 0.000000 6.769856 4.023486 7.434471 7.036379 2.415104 9.191963 9.800477 11.175252 6.837064 7.653456 7.876896 7.871391 5.422386 6.725934 5.255561 4.540097 4.225966 3.287900 3.068521 10.097336 10.949911 1.392358 2.424410 0.000000 8.592505 2.730431 9.453987 8.678918 3.663001 10.624838 11.055225 12.748697 8.553269 9.820630 9.273611 9.755959 7.130724 9.123630 7.026461 6.064896 5.919290 4.721799 4.633488 11.713523 12.320065 2.404110 1.394036 2.798983 0.000000 8.138678 2.729992 8.606895 7.998813 3.679747 10.311359 10.811498 12.281734 7.971919 8.693406 9.035820 8.794115 6.619035 7.705247 6.584622 5.593744 5.596126 4.375536 4.377691 11.261798 11.970642 2.404038 2.798127 1.391435 2.430376 0.000000 8.939371 1.766588 9.530454 8.754111 4.142635 10.962287 11.385640 13.010142 8.745028 9.707434 9.659234 9.679203 7.367557 8.839450 7.345966 6.258370 6.298010 4.970758 4.999454 12.002856 12.604276 2.752615 2.399582 2.399796 1.390636 1.392704 0.000000 4.849764 12.158818 2.040745 3.228658 8.050090 3.930644 4.618119 4.244617 3.186117 1.091077 4.111278 2.178864 4.278436 2.165815 4.936140 5.137281 6.154325 6.325482 6.755570 3.679352 4.729368 8.796435 9.947958 8.648655 10.878210 9.695813 10.745980 0.000000 2.742728 11.525845 2.689550 3.361415 6.325010 2.072848 3.268602 3.968636 2.174418 4.041503 1.088045 4.182570 2.776264 5.032178 2.997487 3.945221 4.240313 4.965340 5.078783 2.732554 4.133790 7.425611 8.198862 8.016081 9.422514 9.258293 9.880955 4.524709 0.000000 4.084454 10.837537 3.344069 2.676722 6.253441 2.068624 2.562613 4.229882 2.159795 4.331441 1.088643 3.856182 2.738010 5.302896 3.552402 3.340750 4.619193 4.455523 4.991881 3.335542 3.801857 7.123169 7.724205 7.727762 8.822723 8.819812 9.302844 5.020021 1.774357 0.000000 5.734673 12.003955 2.770369 2.084188 8.298531 2.882711 2.876193 3.342110 2.866584 2.181962 3.409467 1.093880 4.250670 3.472861 5.383481 4.762468 6.625917 6.129351 6.937190 3.165762 3.118598 8.914463 9.842116 8.907746 10.698025 9.836560 10.678099 2.386555 4.284615 3.953884 0.000000 6.067364 10.672560 3.240586 2.056787 7.623173 4.286501 4.316777 5.117675 3.194265 2.201926 4.295656 1.090368 4.082766 2.691523 5.304741 4.172401 6.315427 5.392279 6.345964 4.782119 4.806634 8.010734 8.976006 7.781558 9.672347 8.566026 9.468460 2.808982 5.185010 4.674213 1.788163 0.000000 4.222386 10.428146 2.686008 3.953808 6.445766 5.499344 6.378787 6.454622 3.624193 2.157103 4.991349 3.489507 3.773132 1.092763 4.018563 4.446945 4.824439 5.200922 5.354647 5.565159 6.851370 7.113894 8.410663 6.762729 9.289415 7.820453 9.010475 2.521981 5.188794 5.773653 4.309037 3.757192 0.000000 5.688384 10.520195 3.392713 3.770455 7.345562 5.774315 6.315480 6.522666 4.087411 2.152788 5.509536 2.900515 4.497975 1.094044 5.186432 4.815635 6.005788 5.693660 6.225289 5.915977 6.704677 7.770681 8.995169 7.263797 9.698739 8.109442 9.284161 2.480840 6.013710 6.171915 3.719414 2.677643 1.774495 0.000000 4.545533 9.141059 2.771203 2.883365 5.624602 5.208084 5.847781 6.519784 2.994869 2.169248 4.536065 2.758230 2.933387 1.092921 3.651954 3.117882 4.359987 3.927808 4.471379 5.673806 6.557421 6.087853 7.289442 5.722781 8.068331 6.677608 7.781662 3.076623 5.005327 5.041111 3.818109 2.752079 1.775611 1.775883 0.000000 4.916483 7.949550 3.837506 2.291980 4.569821 4.653421 4.918338 6.584024 2.693740 4.037347 3.640675 3.488339 2.136271 4.065389 3.364215 1.081340 3.848760 2.134387 3.372822 5.759301 6.083446 4.905633 5.647048 5.080170 6.446881 5.948564 6.562595 5.110272 4.338371 3.372607 4.312152 3.579982 4.753744 4.727225 3.204484 0.000000 2.794367 8.385631 5.073072 5.824769 2.543234 6.641677 7.702016 8.545591 4.747909 6.049131 5.268309 6.725089 3.423717 5.724518 2.156909 3.849587 1.082186 3.392165 2.143722 7.253005 8.718506 3.899479 4.885298 4.568478 6.198359 5.949099 6.626621 6.826150 4.812673 5.435022 7.512115 7.271336 5.369896 6.729944 5.178409 4.930903 0.000000 5.627128 5.701670 5.680183 4.678737 2.724648 6.793170 7.192898 8.851176 4.680644 6.001363 5.535040 5.791890 3.419162 5.564400 3.859973 2.148051 3.401394 1.081990 2.158694 7.885532 8.415984 2.601527 3.240251 2.922857 4.002219 3.742813 4.195388 7.086008 5.902353 5.168750 6.704452 5.789150 5.957024 6.223067 4.517713 2.456523 4.291509 0.000000 4.215464 13.667993 2.902556 4.223713 8.615353 2.131436 3.236442 2.154730 3.457043 3.778479 2.841798 4.142232 4.702660 5.133461 5.018040 5.932893 6.382276 7.135551 7.319198 1.078271 3.160106 9.686529 10.614690 10.039971 11.788688 11.267366 12.068192 3.556455 2.694499 3.811769 3.745721 5.214073 5.229605 5.856892 5.639042 6.104415 6.868140 8.061607 0.000000 7.630352 14.652210 5.447404 4.825916 10.681714 3.136665 2.101565 2.155503 5.218968 5.578448 4.481716 4.676170 6.643845 7.037987 7.630463 7.228832 8.922248 8.576670 9.338589 3.144439 1.079476 11.423722 12.093210 11.746424 13.033234 12.704575 13.303295 5.500772 5.168810 4.654167 3.691741 5.297983 7.709563 7.378987 7.339193 6.767394 9.725478 9.135147 4.173973 0.000000 7.229118 4.889749 8.539121 7.963144 2.600371 9.424731 9.952479 11.601799 7.572093 9.198808 8.015936 9.189696 6.118629 8.751852 5.808798 5.293131 4.664557 3.993604 3.584520 10.503759 11.234519 2.143234 1.083251 3.399579 2.159556 3.881233 3.389640 10.233075 7.997740 7.523445 10.039559 9.342689 8.850757 9.522581 7.771513 5.880191 4.838224 3.641158 10.532925 12.008974 0.000000 6.247384 4.884997 6.794930 6.607866 2.650351 8.806821 9.486638 10.693961 6.373967 6.932586 7.539063 7.298030 5.021222 5.890903 4.825439 4.301055 3.911315 3.243068 2.979031 9.610019 10.565335 2.149281 3.401118 1.083469 3.882358 2.155138 3.388859 7.879237 7.667981 7.534696 8.361155 7.209451 5.847420 6.401562 4.941032 4.886520 4.259775 3.135249 9.489513 11.389122 4.285046 0.000000 9.431084 2.870969 10.336586 9.464384 4.537288 11.321512 11.689656 13.468871 9.362168 10.740295 9.978048 10.596744 7.962841 10.108496 7.877284 6.876726 6.777933 5.565912 5.511437 12.456140 12.978190 3.388887 2.154218 3.881666 1.082699 3.410087 2.154197 11.808555 10.127860 9.441747 11.502119 10.515183 10.306486 10.689887 9.046879 7.204533 7.033287 4.810463 12.571882 13.657220 2.495873 4.965053 0.000000 8.691892 2.868208 8.935344 8.341760 4.562159 10.800989 11.284095 12.682477 8.409618 8.859821 9.588490 8.989144 7.142231 7.745893 7.172848 6.133697 6.275362 5.044131 5.130403 11.700053 12.391076 3.389468 3.880733 2.151917 3.409250 1.082634 2.155324 9.821998 9.859987 9.441435 10.054606 8.657424 7.860888 8.015615 6.753396 6.406168 6.642514 4.429774 11.699308 13.103033 4.963857 2.490011 4.301262 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3928998 0.0631999 0.0606664 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1222 RedAO= T EigKep= 1.11D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.48D-07 NBFU= 1217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1334 1334 1334 1334 1334 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97866629227 -2045.06185972066 -0.083193428391 -2045.06176521514 0.000094505519 -2045.06240790279 -0.000642687656 -2045.06245812072 -0.000050217926 -2045.06246538546 -0.000007264743 -2045.06246604133 -0.000000655865 -2045.06246607808 -0.000000036754 -2045.06246608480 -0.000000006723 -2045.06246608489 -0.000000000084 -2045.06246608493 -0.000000000047 -2045.06246608485 0.000000000080 -2045.06246608 12 2.037766211608e+03 -1.017651307162e+04 3.409396014217e+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. PT57428.600S Wed Jul 7 20:07:57 2021 GINC-BELVIS12 PAULAPLA 07-Jul-2021 0 Single Point difenoconazole_RR CONF55 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0624661 RMSD=4.196e-09 Dipole=-0.9546165,-1.1112424,-0.4616946 Quadrupole=-14.04845,4.9142785,9.1341715,-17.498045,-10.2072808,4.3122597 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7008073197 -0.5986549176 3.0016962907 0 -7.1728412133 -1.6893326708 -2.8173346524 0 3.3238936229 -0.2802272464 0.4247572765 0 2.473051604 1.0333793426 -1.2303530329 0 -3.0072351887 -0.8733993748 1.2935504972 0 4.0738966183 2.4643816774 0.6632796073 0 4.295453702 3.419342732 -0.2803819792 0 6.2539834195 2.6367948301 0.5276319626 0 2.3691974568 0.7364840537 0.1570095602 0 3.7435333405 -0.8667764555 -0.8310763797 0 2.7370207408 1.9919789 0.9768864544 0 3.5996499853 0.3219514269 -1.7739386041 0 0.93639655 0.2928184307 0.477499139 0 2.891300979 -2.0714036553 -1.1990792948 0 0.5520254926 -0.2995546578 1.6890298258 0 -0.0727818075 0.4942080319 -0.4692217914 0 -0.7569961402 -0.6960555002 1.9336500175 0 -1.3927439679 0.1168376568 -0.2506304304 0 -1.7280239905 -0.4881576493 0.9578659595 0 5.2525698719 2.0080873667 1.1263493432 0 5.6141838846 3.4879846799 -0.322351668 0 -3.9527026254 -1.0478298002 0.2878744392 0 -5.0676215839 -0.2193622332 0.2829691622 0 -3.8113798593 -2.0760244723 -0.6402987322 0 -6.0654715208 -0.4169638002 -0.6702289712 0 -4.8009425286 -2.2733674908 -1.5983765737 0 -5.9163665552 -1.439432951 -1.6009241717 0 4.7877419592 -1.1534877488 -0.6973858308 0 2.6885953493 1.7730548328 2.0415781301 0 2.0322665964 2.7879224786 0.7424948739 0 4.487099638 0.9613693648 -1.7616405363 0 3.3584212806 0.0414888398 -2.7996347431 0 2.9072147346 -2.8055860695 -0.3898488248 0 3.2882969186 -2.5429759157 -2.1029296307 0 1.8549062629 -1.7786807047 -1.3852917994 0 0.1893249972 0.9588281794 -1.4098192317 0 -1.0324214358 -1.1647305759 2.8693912541 0 -2.141715909 0.2941717033 -1.0110882582 0 5.32461158 1.2390088993 1.8786772841 0 6.1285260162 4.1739819145 -0.9781932814 0 -5.1518871598 0.5712012898 1.0187282069 0 -2.9352006833 -2.7127990554 -0.6132223884 0 -6.9406246911 0.2202888128 -0.6861654025 0 -4.7069000387 -3.0693625063 -2.3261428922