Gaussian 16 GINC-CIBELES16 PAULAPLA Optimization difenoconazole_RR CONF70 octanol EM64L-G16RevC.01 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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-2508665/Gau-18932.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508665/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CONF70 #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 CONF70 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 1.7334 1.7318 1.3931 1.4244 1.3936 1.4157 1.3595 1.3686 1.3353 1.4376 1.3359 1.3071 1.3106 1.3489 1.5302 1.5282 1.5373 1.5135 1.0928 1.0891 1.0887 1.0899 1.0962 1.3931 1.393 1.0902 1.0915 1.0913 1.3867 1.3822 1.0813 1.3874 1.0819 1.3868 1.0821 1.0783 1.0791 1.389 1.3862 1.3852 1.0827 1.3863 1.0824 1.3867 1.0815 1.3855 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 108.7448 107.0613 120.7271 121.4235 109.817 128.5495 102.6605 102.5367 105.5895 109.4403 112.1524 108.4649 111.1442 109.9055 103.2823 112.0699 107.0474 113.5041 111.0697 109.5672 111.6201 109.2875 108.1597 110.1665 109.9379 107.5607 104.3031 108.5072 111.2184 112.9872 111.5296 108.2537 123.7794 119.4643 116.7379 111.2865 109.755 111.8544 107.5965 108.3741 107.8183 121.7998 116.0152 122.1778 122.3569 119.2854 118.3534 119.2677 119.56 121.1709 119.3147 120.4551 120.23 122.8431 116.9998 120.0988 110.0867 123.2245 126.6837 114.8945 121.8033 123.3014 121.8996 117.4379 120.5852 119.6082 121.095 119.2962 119.8359 120.1322 120.0301 119.638 119.6606 120.6999 119.4527 119.782 120.7636 119.507 119.6205 120.8723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -30.1669 -146.7295 91.0267 14.2189 -108.321 131.5251 34.2854 151.5085 -87.5606 -24.6269 -145.3134 95.7208 -29.1079 153.6716 -48.349 134.831 -175.8098 -0.6487 94.8568 -143.0304 -26.2098 -79.3193 42.7935 159.6142 0.686 179.9197 175.405 -5.3613 0.4219 -179.2783 -0.3919 -179.5926 -0.029 179.6661 58.7324 -62.8732 178.7585 -55.9958 -177.6014 64.0303 -177.689 60.7053 -57.6629 44.8488 -136.7633 162.7899 -18.8222 -77.13 101.2579 6.3258 123.9706 -113.813 127.9037 -114.4515 7.7649 -108.1147 9.5301 131.7465 -59.6591 -178.6491 61.724 -176.1894 64.8205 -54.8064 59.016 -59.9741 -179.6009 1.0158 -179.9932 -177.4126 1.5784 179.2392 0.0104 -2.2612 178.5101 179.3532 -0.228 0.3074 -179.2738 1.0357 -179.1234 -179.7287 0.1122 -178.7503 -1.6129 0.824 177.9614 178.2648 0.9638 -1.5765 -178.8774 -177.4101 2.3195 -0.6886 179.0409 176.838 -2.6726 -0.0259 -179.5365 0.6831 -179.7554 -179.0514 0.5101 0.7366 -179.7366 -179.7523 -0.2255 179.8527 0.0303 0.2959 -179.5266 179.4344 -0.7434 -0.0877 179.7346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2722.4934406138 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= 1.48D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.15D-07 NBFU= 709 Berny optimization. local minimum Step number 24 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00436 0.00543 0.00626 0.00798 0.01266 0.01597 0.01614 0.01793 0.02159 0.02218 0.02251 0.02255 0.02264 0.02267 0.02269 0.02271 0.02276 0.02277 0.02280 0.02284 0.02297 0.02304 0.02337 0.02633 0.02651 0.02753 0.03413 0.03853 0.04040 0.04510 0.04879 0.05096 0.05452 0.05692 0.05735 0.05846 0.05940 0.06945 0.07468 0.08257 0.09370 0.09806 0.10837 0.11086 0.11570 0.12863 0.15260 0.15504 0.15810 0.15876 0.15991 0.15996 0.16001 0.16001 0.16007 0.16023 0.16030 0.16061 0.16134 0.16880 0.20728 0.21217 0.22016 0.22419 0.22821 0.23102 0.23334 0.23621 0.24086 0.24705 0.24764 0.24858 0.25132 0.25441 0.25814 0.26478 0.28856 0.29690 0.30526 0.32143 0.32554 0.33268 0.33496 0.34154 0.34483 0.34663 0.34751 0.34833 0.34835 0.34979 0.35066 0.35721 0.35739 0.35750 0.35807 0.35832 0.35862 0.35989 0.36139 0.36241 0.36909 0.38528 0.40553 0.40811 0.42779 0.43519 0.43677 0.44235 0.45378 0.46417 0.47617 0.47904 0.47984 0.48030 0.48112 0.48518 0.48893 0.50702 0.51067 0.52531 0.54578 0.55113 0.58574 0.61628 0.66532 -2.63030892e-08 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 3.34560 3.33837 2.69383 2.74251 2.67866 2.71249 2.60278 2.62870 2.57092 2.74275 2.54347 2.49632 2.50432 2.57483 2.91472 2.89860 2.87269 2.85679 2.07055 2.05525 2.05842 2.05843 2.07226 2.64529 2.64616 2.06479 2.06748 2.06592 2.63075 2.62207 2.04459 2.63134 2.04333 2.63107 2.04685 2.03795 2.03989 2.63126 2.62516 2.62978 2.04730 2.63423 2.04703 2.63168 2.04593 2.62799 2.04581 1.90449 1.87256 2.08600 2.13345 1.91163 2.23456 1.79329 1.79578 1.85803 1.93988 1.91893 1.86916 1.94437 1.93188 1.77457 1.91160 1.89061 2.02361 1.91780 1.93565 1.95081 1.88820 1.89561 1.92367 1.90186 1.90298 1.78605 1.88548 1.92840 1.98742 1.94684 1.92408 2.16851 2.07782 2.03682 1.92909 1.91610 1.93063 1.88767 1.89921 1.90034 2.12993 2.01800 2.13524 2.13462 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0.00005 -0.00004 -0.00005 0.00003 -0.00001 -0.00003 0.00006 -0.00001 0.00006 0.00000 -0.00003 -0.00004 0.00003 -0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00004 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00007 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00012 -0.00004 -0.00007 0.00024 0.00028 0.00032 -0.00007 -0.00016 -0.00014 0.00021 0.00022 0.00026 0.00019 0.00011 -0.00049 -0.00054 0.00003 0.00002 -0.00004 -0.00008 -0.00009 -0.00004 -0.00008 -0.00008 -0.00003 -0.00004 -0.00004 -0.00005 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00017 0.00018 0.00018 0.00022 0.00023 0.00022 0.00021 0.00022 0.00021 -0.00004 -0.00001 0.00002 0.00005 -0.00000 0.00002 -0.00026 -0.00024 -0.00028 -0.00028 -0.00026 -0.00030 -0.00033 -0.00031 -0.00035 -0.00002 -0.00005 -0.00005 -0.00004 -0.00007 -0.00007 -0.00003 -0.00006 -0.00006 0.00007 0.00010 0.00004 0.00007 -0.00007 -0.00001 -0.00005 0.00001 -0.00003 -0.00006 -0.00006 -0.00010 0.00000 0.00002 -0.00005 -0.00003 -0.00006 0.00001 -0.00003 0.00005 0.00009 0.00001 0.00007 -0.00001 -0.00006 -0.00006 -0.00001 -0.00000 0.00005 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00000 3.34561 3.33841 2.69380 2.74253 2.67869 2.71248 2.60280 2.62871 2.57094 2.74275 2.54347 2.49631 2.50431 2.57483 2.91470 2.89859 2.87267 2.85681 2.07054 2.05525 2.05842 2.05844 2.07225 2.64529 2.64617 2.06479 2.06748 2.06592 2.63075 2.62207 2.04459 2.63134 2.04332 2.63107 2.04685 2.03794 2.03989 2.63126 2.62515 2.62978 2.04731 2.63424 2.04703 2.63167 2.04592 2.62798 2.04580 1.90452 1.87259 2.08592 2.13346 1.91163 2.23455 1.79327 1.79577 1.85804 1.93981 1.91898 1.86912 1.94438 1.93191 1.77462 1.91157 1.89063 2.02356 1.91785 1.93562 1.95076 1.88823 1.89561 1.92365 1.90192 1.90296 1.78612 1.88549 1.92837 1.98738 1.94687 1.92405 2.16850 2.07785 2.03679 1.92911 1.91614 1.93059 1.88766 1.89920 1.90033 2.12992 2.01798 2.13526 2.13463 2.06608 2.08242 2.07683 2.09741 2.10894 2.08110 2.11496 2.08712 2.14368 2.03721 2.10148 1.92339 2.14165 2.21815 2.00068 2.12707 2.15542 2.10143 2.06315 2.11706 2.08465 2.09389 2.10464 2.08561 2.08903 2.10854 2.07822 2.10007 2.10487 2.07741 2.10070 2.10507 2.07915 2.08065 2.12338 0.03315 -1.99640 2.14154 -0.39208 -2.54195 1.62801 0.37228 2.44866 -1.71973 -0.60665 -2.70890 1.46829 -0.37433 2.81049 -1.13860 2.06197 -3.06632 -0.00835 1.57438 -2.58777 -0.52449 -1.46711 0.65392 2.71720 0.00843 -3.13197 3.06021 -0.08018 0.00580 -3.12938 -0.00451 3.13581 -0.00099 3.13408 0.87808 -1.22238 2.97325 -1.14466 3.03807 0.95051 3.01587 0.91541 -1.17215 0.89573 -2.25573 2.95130 -0.20016 -1.25415 1.87758 0.59680 2.62682 -1.46506 2.66833 -1.58484 0.60648 -1.40322 0.62679 2.81811 -1.07705 3.12517 1.02758 -3.07176 1.13046 -0.96713 1.00873 -1.07223 3.11336 0.01572 -3.13303 -3.11622 0.01821 3.12861 -0.00087 -0.02211 3.13160 3.13486 -0.00378 -0.00000 -3.13865 0.00768 -3.13173 3.13705 -0.00237 -3.11224 -0.01541 0.02638 3.12321 3.11119 0.01171 -0.03254 -3.13202 -3.08831 0.05591 -0.00755 3.13668 3.08337 -0.05752 0.00131 -3.13959 0.00648 3.14078 -3.13777 -0.00346 0.00583 -3.14063 -3.13647 0.00026 3.14121 0.00069 0.00692 -3.13360 3.13578 -0.00689 -0.00093 3.13959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001347 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.313939e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7704 1.7666 1.4255 1.4513 1.4175 1.4354 1.3773 1.391 1.3605 1.4514 1.3459 1.321 1.3252 1.3625 1.5424 1.5339 1.5202 1.5117 1.0957 1.0876 1.0893 1.0893 1.0966 1.3998 1.4003 1.0926 1.0941 1.0932 1.3921 1.3875 1.082 1.3924 1.0813 1.3923 1.0831 1.0784 1.0795 1.3924 1.3892 1.3916 1.0834 1.394 1.0832 1.3926 1.0827 1.3907 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.1194 107.2897 119.5188 122.238 109.5282 128.031 102.7482 102.8908 106.4572 111.1469 109.9467 107.0948 111.4041 110.6885 101.6751 109.5264 108.3238 115.9442 109.8819 110.9048 111.7729 108.1859 108.6105 110.2183 108.9686 109.0327 102.3334 108.0303 110.4891 113.8709 111.5459 110.2414 124.2463 119.0502 116.7013 110.5287 109.7844 110.6168 108.1557 108.8169 108.8813 122.0359 115.6226 122.3403 122.3047 118.378 119.3137 118.9939 120.1719 120.834 119.238 121.1781 119.5837 122.8231 116.7237 120.4064 110.2017 122.706 127.0923 114.6287 121.8733 123.4969 120.407 118.206 121.2981 119.4418 119.972 120.5861 119.4971 119.6931 120.8098 119.0737 120.3256 120.5993 119.0271 120.3605 120.6118 119.1266 119.2135 121.6599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.9064 -114.383 122.7051 -22.4781 -145.6587 93.2595 21.3335 140.3071 -98.525 -34.7705 -155.2214 84.1117 -21.4584 161.0224 -65.2092 118.1727 -175.6891 -0.4797 90.2078 -148.2633 -30.0462 -84.0572 37.4716 155.6888 0.4846 -179.4461 175.3394 -4.5914 0.3327 -179.2999 -0.2599 179.667 -0.0558 179.57 50.3004 -70.0475 170.3446 -65.5965 174.0556 54.4478 172.7844 52.4365 -67.1714 51.3236 -129.2431 169.096 -11.4707 -71.8575 107.5758 34.2092 150.5191 -83.9255 152.9003 -90.7897 34.7657 -80.3797 35.9302 161.4856 -61.7091 179.0619 58.8786 -175.9966 64.7745 -55.4088 57.7981 -61.4308 178.3859 0.8968 -179.5154 -178.5486 1.0392 179.26 -0.0491 -1.2643 179.4266 179.6157 -0.2132 0.0033 -179.8257 0.44 -179.4366 179.7429 -0.1337 -178.3146 -0.8837 1.5132 178.944 178.2533 0.6703 -1.8682 -179.4511 -176.9437 3.2068 -0.4317 179.7187 176.6613 -3.2979 0.0748 -179.8843 0.3708 179.9529 -179.7806 -0.1985 0.3332 -179.9446 -179.7082 0.0141 179.9774 0.0387 0.3965 -179.5422 179.668 -0.3934 -0.0535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0524027538 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 8.120114 0.000000 2.941403 10.333421 0.000000 4.511548 11.179540 2.219545 0.000000 5.062292 5.855862 6.384836 6.284073 0.000000 4.543730 12.366418 2.838602 2.795354 7.794793 0.000000 5.792329 13.413090 3.865035 3.093720 8.512596 1.335298 0.000000 6.092939 14.129816 4.109028 4.365815 9.861892 2.169035 2.238849 0.000000 3.162712 10.296661 1.393078 1.393634 5.691550 2.455485 3.297514 4.291996 0.000000 4.029295 10.634650 1.424424 2.332958 6.784277 3.821278 4.555487 4.748940 2.290196 0.000000 3.488573 11.041676 2.387697 2.373719 6.384394 1.437649 2.418999 3.568009 1.530189 3.567398 0.000000 4.882513 11.115156 2.323434 1.415694 6.618062 3.835312 4.178503 4.977445 2.259230 1.537267 3.556950 0.000000 2.736778 8.937764 2.425151 2.411200 4.165152 3.787576 4.601616 5.757929 1.528151 3.127559 2.503799 3.044585 0.000000 4.028570 9.590598 2.437155 3.514361 6.362509 5.185207 6.011484 6.167814 3.290614 1.513495 4.688964 2.551403 3.508303 0.000000 1.733360 7.811626 2.980691 3.711561 3.658635 4.587172 5.605847 6.481285 2.577410 3.822084 3.262163 4.166125 1.393052 3.813150 0.000000 3.997897 8.969607 3.593878 2.748294 3.609018 4.651438 5.163379 6.669781 2.523865 3.946591 3.420373 3.355814 1.393012 4.230548 2.372174 0.000000 2.652537 6.610844 4.316050 4.825957 2.412274 5.891198 6.841410 7.843957 3.854855 4.984113 4.508671 5.209375 2.433305 4.694181 1.386688 2.759359 0.000000 4.492133 7.962043 4.760293 4.116628 2.341671 5.942004 6.479276 8.000770 3.815797 5.072698 4.627163 4.569846 2.431467 5.032732 2.760988 1.382231 2.403673 0.000000 3.955179 6.698623 5.046586 4.980797 1.359550 6.469632 7.217521 8.517087 4.334400 5.504652 5.072732 5.365271 2.807006 5.225167 2.393487 2.389712 1.387364 1.386779 0.000000 4.789996 12.847099 3.046805 3.673171 8.702581 1.335856 2.185632 1.310586 3.255061 3.963185 2.499003 4.367381 4.646467 5.298663 5.243911 5.688005 6.607829 6.968728 7.362938 0.000000 6.540510 14.388502 4.444305 4.006030 9.691300 2.063137 1.307077 1.348926 4.233734 5.007530 3.446044 4.816290 5.661633 6.504176 6.593975 6.329984 7.896707 7.673915 8.370695 2.074784 0.000000 5.321258 4.489005 7.024929 7.265415 1.368598 8.685233 9.525296 10.680783 6.549511 7.405547 7.279793 7.463159 5.040412 6.759592 4.237819 4.730009 2.872221 3.569899 2.371257 9.464874 10.647222 0.000000 5.226579 3.987943 6.847532 7.341614 2.410700 8.886875 9.802951 10.746030 6.628092 7.057158 7.551000 7.292060 5.210060 6.164605 4.342433 5.076240 3.134502 4.100384 2.957907 9.526486 10.833700 1.389002 0.000000 6.211332 3.987765 8.192999 8.455199 2.354336 9.663383 10.508581 11.690297 7.675664 8.684814 8.235817 8.757428 6.169517 8.077622 5.288669 5.870126 3.904129 4.676462 3.493911 10.454434 11.653658 1.386180 2.410433 0.000000 6.040490 2.699552 7.885765 8.588692 3.662918 10.022255 11.007984 11.807990 7.809478 8.085080 8.709044 8.468139 6.445067 7.062823 5.451802 6.425450 4.283518 5.481293 4.296072 10.563544 11.992700 2.397752 1.385175 2.778744 0.000000 6.921262 2.700087 9.086545 9.563537 3.628145 10.725413 11.648450 12.682453 8.723389 9.545155 9.317540 9.763086 7.249417 8.787869 6.240350 7.073619 4.883196 5.927306 4.685819 11.416872 12.746367 2.399024 2.782633 1.386269 2.411235 0.000000 6.832482 1.731802 8.937897 9.611532 4.124223 10.876500 11.864704 12.724722 8.770600 9.267267 9.517785 9.624137 7.356217 8.329430 6.297406 7.299643 5.026640 6.251747 4.996205 11.454710 12.890564 2.757209 2.396103 2.393754 1.386676 1.385475 0.000000 4.728753 11.526053 2.033695 2.998254 7.866381 3.962833 4.618621 4.358369 3.076724 1.092813 4.083759 2.182961 4.134650 2.143076 4.788486 4.988477 5.998867 6.153041 6.583270 3.784295 4.779466 8.454782 8.054804 9.725808 9.022310 10.547625 10.219678 0.000000 2.829874 10.574710 2.675795 3.316915 6.296642 2.070621 3.231850 3.953039 2.162599 4.048742 1.089144 4.352621 2.749094 4.972600 3.019393 3.858381 4.234392 4.878528 5.031897 2.736498 4.096877 7.054173 7.328838 7.910665 8.391417 8.913940 9.118314 4.557209 0.000000 4.145163 11.209798 3.324882 2.664352 6.188987 2.056115 2.523833 4.194624 2.159349 4.366369 1.088663 4.027909 2.720935 5.449021 3.584772 3.240017 4.626507 4.365209 4.953763 3.316138 3.754130 7.217648 7.671824 8.099779 8.894994 9.274405 9.619405 4.962858 1.756963 0.000000 5.875868 12.150843 3.118986 2.042480 7.628913 4.144137 4.211235 4.894773 3.133555 2.204499 4.200719 1.089934 4.081353 3.266957 5.238888 4.296251 6.293352 5.514042 6.399112 4.566224 4.643556 8.503586 8.321420 9.804735 9.491792 10.819972 10.669337 2.361827 5.085936 4.633817 0.000000 5.144812 10.553064 3.039988 2.080641 6.038822 4.763123 5.093348 6.053508 2.832816 2.191250 4.251958 1.096168 3.080229 2.574711 4.154418 3.032488 4.955146 4.037388 4.892674 5.392261 5.833839 6.880051 6.672234 8.211866 7.866847 9.212065 9.050405 2.984040 4.995153 4.578734 1.771438 0.000000 3.797833 9.394892 2.719409 4.315685 6.755833 5.509289 6.481462 6.331526 3.827644 2.162688 5.054777 3.498461 4.044063 1.090201 4.026846 4.965618 4.898629 5.695251 5.656111 5.411363 6.871774 6.978123 6.277257 8.234347 7.014602 8.816132 8.262020 2.488388 5.132110 5.926482 4.173396 3.646689 0.000000 5.108845 10.084288 3.369565 4.071611 6.996237 5.963451 6.646290 6.771426 4.152443 2.144465 5.583259 2.835110 4.396426 1.091485 4.800331 4.901328 5.572093 5.648374 5.942256 6.049052 7.060327 7.377954 6.691753 8.731338 7.547916 9.407840 8.872238 2.472305 5.969864 6.296733 3.273043 2.678352 1.760494 0.000000 3.711598 8.688001 2.743817 3.548368 5.315675 5.452087 6.290765 6.750104 3.222262 2.170585 4.683163 2.789733 2.954499 1.091350 3.147360 3.512080 3.813214 4.112210 4.233733 5.776923 6.968764 5.708898 5.134038 7.045841 6.098747 7.781862 7.361085 3.065432 4.923479 5.299746 3.693662 2.479998 1.769089 1.763913 0.000000 4.873011 9.946018 3.872021 2.375447 4.461246 4.561409 4.800919 6.495330 2.701528 4.035308 3.544376 3.055336 2.140858 4.540478 3.358396 1.081293 3.840466 2.121167 3.361263 5.680951 5.972515 5.653975 6.010487 6.782385 7.374804 8.019577 8.266124 4.992185 4.235656 3.228408 3.806647 2.728420 5.411608 5.062576 3.970227 0.000000 2.750708 5.806207 4.991713 5.790790 2.693438 6.612204 7.653434 8.486706 4.715139 5.709187 5.259018 6.124006 3.403324 5.278066 2.138602 3.840871 1.081886 3.391260 2.156163 7.207933 8.655837 2.647257 2.813129 3.463807 3.705662 4.231437 4.318902 6.665819 4.800329 5.442588 7.213524 5.897709 5.283877 6.168897 4.431084 4.921956 0.000000 5.574055 8.282308 5.674106 4.723134 2.563933 6.707523 7.084719 8.758536 4.668023 5.851066 5.453456 5.137888 3.407680 5.807207 3.843103 2.144266 3.385552 1.082136 2.145992 7.804567 8.306219 3.861016 4.498090 4.867451 5.866148 6.154201 6.565603 6.917243 5.802571 5.058501 5.973824 4.479803 6.554943 6.288776 4.881531 2.444314 4.289554 0.000000 4.219303 12.318985 2.873625 4.127068 8.601197 2.127404 3.212415 2.137511 3.419935 3.896873 2.832930 4.652235 4.668816 5.034553 4.999698 5.877886 6.358288 7.076756 7.279561 1.078326 3.132188 9.224213 9.191153 10.192586 10.128903 11.055861 11.014317 3.698712 2.714620 3.804109 4.985603 5.629198 4.937252 5.856015 5.541103 6.051193 6.826087 8.001004 0.000000 7.607169 15.396108 5.423120 4.750584 10.563566 3.103247 2.087983 2.140697 5.172860 5.840855 4.432270 5.499126 6.583988 7.352466 7.589112 7.127751 8.868579 8.471071 9.259292 3.116495 1.079134 11.571096 11.782392 12.582166 12.969484 13.707796 13.875150 5.544356 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4613925 0.0650137 0.0640041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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2.416584 0.000000 3.992986 6.736633 5.034525 5.007579 1.377334 6.522339 7.384546 8.537530 4.348935 6.003016 5.118715 5.592075 2.816127 6.493295 2.399198 2.398119 1.392445 1.392301 0.000000 4.526300 12.523157 3.091818 3.885787 8.682347 1.345946 2.210575 1.325231 3.316525 3.564507 2.514993 4.400142 4.647156 4.688179 5.126330 5.781712 6.498017 7.029926 7.331549 0.000000 6.373884 14.258509 4.366600 4.142042 9.853004 2.095014 1.320998 1.362541 4.269630 4.279390 3.494024 4.648674 5.738575 5.552755 6.581370 6.540029 7.927696 7.889165 8.499063 2.102006 0.000000 5.313525 4.519362 7.035729 7.342492 1.391046 8.686539 9.657464 10.616519 6.580535 8.042971 7.292829 7.787693 5.065030 8.256020 4.233499 4.773530 2.852406 3.617806 2.391663 9.349898 10.721030 0.000000 5.416622 4.023940 7.025596 7.597847 2.415467 9.042260 10.060002 10.827705 6.832243 7.929232 7.731243 7.798481 5.395040 7.884508 4.517615 5.231328 3.271876 4.215180 3.060886 9.575948 11.033515 1.392405 0.000000 5.975335 4.025220 8.048300 8.375442 2.385684 9.441785 10.441615 11.386593 7.531731 9.162275 8.032081 8.951693 6.033752 9.447253 5.099858 5.805132 3.724088 4.658694 3.428290 10.093143 11.514743 1.389173 2.424518 0.000000 6.156337 2.730419 8.038272 8.833203 3.680069 10.097315 11.188119 11.785815 7.977965 8.971596 8.823820 8.984009 6.591184 8.797073 5.570898 6.560782 4.362457 5.587325 4.373469 10.515578 12.101797 2.404224 1.391617 2.798227 0.000000 6.661125 2.729999 8.953564 9.516576 3.662477 10.463665 11.539169 12.308977 8.591382 10.085424 9.095219 10.008079 7.129714 10.229068 6.059483 7.031806 4.717266 5.932849 4.642242 10.996328 12.549290 2.404147 2.798978 1.393974 2.430309 0.000000 6.725685 1.766588 8.930830 9.701636 4.142552 10.746675 11.864805 12.477891 8.771024 9.981400 9.435718 10.003660 7.352236 9.918424 6.243616 7.335902 4.962466 6.300188 5.002159 11.174878 12.804063 2.752778 2.399893 2.399666 1.392624 1.390671 0.000000 5.025859 12.335351 2.075226 2.717055 8.260818 2.984295 3.305658 3.273528 2.859171 1.095686 3.482538 2.155070 4.222180 2.160549 5.054961 5.056615 6.359976 6.355670 6.910438 2.964671 3.415142 8.997511 8.938372 10.062400 9.966305 10.993332 10.931635 0.000000 2.739254 10.352692 2.792920 3.328634 6.269427 2.067543 3.278324 3.949812 2.172865 4.021810 1.087591 4.368223 2.714314 5.194142 2.943397 3.862850 4.169319 4.868908 4.989327 2.705089 4.131457 6.957218 7.413514 7.573075 8.401202 8.549197 8.909030 4.147237 0.000000 4.185577 11.240465 3.367603 2.573795 6.373619 2.074162 2.589912 4.234970 2.158181 4.184405 1.089271 3.942484 2.814053 5.595921 3.670057 3.401227 4.753766 4.544518 5.113966 3.330472 3.820959 7.349868 7.952672 8.023719 9.112833 9.180764 9.655977 4.265927 1.772577 0.000000 6.137740 12.587928 3.249676 2.052984 7.782226 4.160804 4.010106 5.070224 3.203604 2.199455 4.196144 1.089273 4.197892 3.123173 5.428606 4.329837 6.486221 5.579882 6.538130 4.798306 4.579001 8.762267 8.788653 9.933904 9.995450 11.022402 11.031340 2.416069 5.143276 4.486608 0.000000 5.186761 10.919938 2.768871 2.089205 6.270663 4.678445 4.980414 5.975085 2.760724 2.176654 4.197769 1.096594 3.149050 2.699753 4.240497 3.171433 5.101683 4.235438 5.085814 5.332117 5.729400 7.170162 7.088338 8.411824 8.285862 9.449277 9.374763 3.060146 4.929123 4.561425 1.793200 0.000000 4.794207 11.232915 2.693620 4.401292 8.202019 4.896485 5.611001 5.063806 4.063196 2.153540 5.022662 3.501397 4.843516 1.092639 5.150081 5.789065 6.250070 6.787396 6.980046 4.534875 5.649875 8.605919 8.180438 9.730033 8.970495 10.411359 10.048957 2.490710 5.282604 5.979310 4.062437 3.728746 0.000000 6.004607 12.108186 3.368975 4.167325 8.544338 5.399400 5.755070 5.636209 4.402863 2.145231 5.550830 2.866497 5.228355 1.094062 5.891632 5.816268 6.927869 6.856533 7.347475 5.325081 5.855597 9.128223 8.721089 10.364023 9.646178 11.161355 10.818585 2.503264 6.101512 6.315342 3.052568 2.985750 1.770824 0.000000 4.706828 10.332778 2.672819 3.858434 6.961483 5.345234 6.018824 6.107029 3.700800 2.155095 5.056358 2.808922 4.064005 1.093238 4.481693 4.686817 5.363735 5.532257 5.822463 5.412874 6.400157 7.436233 6.968823 8.676587 7.869260 9.422691 9.045044 3.069504 5.415385 5.836906 3.524137 2.510127 1.777526 1.779398 0.000000 4.913749 10.043690 3.803290 2.322899 4.493034 4.736921 5.067975 6.725223 2.687630 4.175692 3.638585 3.097102 2.138125 5.143925 3.364569 1.081951 3.856790 2.136792 3.377035 5.847811 6.256404 5.714927 6.166792 6.751951 7.521492 8.012902 8.328170 4.895591 4.259924 3.383494 3.720760 2.831581 5.962651 5.701559 4.848670 0.000000 2.781009 5.695780 5.028126 5.846729 2.703095 6.570379 7.708674 8.353039 4.742271 6.265292 5.266637 6.374835 3.419037 6.584052 2.149489 3.856032 1.081282 3.400434 2.156733 7.047301 8.640968 2.581841 2.911413 3.219973 3.735129 3.987048 4.185365 7.095431 4.732172 5.563654 7.436762 6.036000 6.735490 7.595019 5.967265 4.937975 0.000000 5.622715 8.394138 5.637054 4.729451 2.562922 6.872542 7.380740 8.950242 4.687083 6.225962 5.555013 5.309425 3.424156 6.861524 3.855155 2.157449 3.393843 1.083148 2.144939 7.918970 8.597369 3.913095 4.566086 4.910444 5.948289 6.218949 6.636305 7.103353 5.813021 5.261439 6.004778 4.707920 7.612444 7.488829 6.240888 2.478056 4.290982 0.000000 3.881015 11.861281 3.008822 4.363234 8.468135 2.131474 3.236547 2.154792 3.493698 3.731905 2.833849 4.786149 4.621737 4.616664 4.813019 5.901014 6.154797 7.046173 7.148212 1.078435 3.160034 8.988337 9.137934 9.692352 9.972512 10.490906 10.604565 3.312971 2.650459 3.795022 5.350247 5.590364 4.266965 5.384414 5.256200 6.150497 6.564378 8.014398 0.000000 7.445898 15.304402 5.313968 4.866468 10.774402 3.136101 2.101480 2.155276 5.201000 5.032187 4.483458 5.278810 6.675588 6.252524 7.593519 7.369016 8.927373 8.730758 9.428016 3.144056 1.079462 11.692225 12.014356 12.501277 13.110129 13.564839 13.830697 4.098431 5.170668 4.678716 5.001449 6.372394 6.386962 6.398308 7.150523 6.971438 9.673357 9.369105 4.173782 0.000000 5.263255 4.885416 6.448036 7.006415 2.651269 8.666557 9.637408 10.395614 6.346675 7.209352 7.414211 7.048820 4.980795 7.064490 4.270928 4.785951 3.222880 3.887385 2.962869 9.192281 10.580928 2.149360 1.083386 3.401240 2.155137 3.882275 3.388795 8.256352 7.214220 7.690878 8.011859 6.264352 7.420967 7.839182 6.098018 5.652938 3.127526 4.244926 8.795663 11.533666 0.000000 6.237316 4.889265 8.292305 8.424714 2.599624 9.385090 10.325567 11.398116 7.614201 9.442255 7.954964 9.152127 6.136738 9.885244 5.300445 5.835367 3.993246 4.693821 3.600499 10.118953 11.447106 2.143372 3.399701 1.083243 3.881326 2.159492 3.389694 10.287842 7.496951 7.815618 10.100290 8.685801 10.201124 10.807787 9.184673 6.727901 3.619131 4.873823 9.784501 12.410377 4.285238 0.000000 6.560457 2.869485 8.299556 9.241857 4.562389 10.548222 11.652977 12.118898 8.405418 9.137856 9.346351 9.234850 7.104039 8.783221 6.104394 7.138174 5.028936 6.258748 5.122159 10.876904 12.498220 3.389473 2.151789 3.880863 1.082658 3.409425 2.155579 10.146284 8.945311 9.725936 10.234480 8.495583 8.906260 9.583847 7.815817 8.070287 4.425699 6.634018 10.292391 13.502337 2.489530 4.963979 0.000000 7.377681 2.869775 9.815508 10.370718 4.536732 11.158534 12.240368 13.002776 9.411798 11.000158 9.792437 10.938587 7.968752 11.193914 6.875798 7.890154 5.564225 6.797013 5.523338 11.683978 13.252546 3.388944 3.881555 2.154229 3.409764 1.082595 2.153896 11.873071 9.186188 9.835048 11.953735 10.423635 11.343591 12.148539 10.420073 8.866236 4.795625 7.059155 11.162987 14.271507 4.964864 2.495989 4.301207 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4234382 0.0638939 0.0625593 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 707 707 710 710 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.4691213704 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 -0.0515191583 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 2697.7080861836 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 -0.0520346280 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 2696.5291676039 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 -0.0519304488 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 2695.3580513806 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 -0.0518141980 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 2696.6722824389 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 -0.0518184060 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 2697.9830163326 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 -0.0517454688 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 2697.3324092344 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 -0.0516728609 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 2693.7113532615 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 -0.0513820977 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 2694.9395513149 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 -0.0514312423 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 2695.2894947315 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 -0.0514540059 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 2690.5531796808 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 -0.0511810137 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 2687.7901169825 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 -0.0511248247 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 2687.8854271993 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 -0.0521265589 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 2685.9112436630 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 -0.0512510518 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 2687.7181983699 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 -0.0515265146 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 2689.3264042786 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 -0.0516117550 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 2689.1840338358 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 -0.0515867597 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 2689.0182710493 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 -0.0515399210 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 2689.2121404807 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 -0.0515255130 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 2689.1035260457 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 -0.0515316002 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 2689.0782790249 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 -0.0515313265 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 2689.2024491057 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 -0.0515412921 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 2689.2300380221 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 -0.0515402953 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= 1.48D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.51D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37931503102 -2044.63072640469 -0.251411373671 -2044.93490654032 -0.304180135622 -2044.95571777832 -0.020811238006 -2044.96817748334 -0.012459705020 -2044.96859983005 -0.000422346706 -2044.96866382288 -0.000063992828 -2044.96866668895 -0.000002866076 -2044.96866696405 -0.000000275094 -2044.96866700943 -0.000000045387 -2044.96866701207 -0.000000002639 -2044.96866701260 -0.000000000530 -2044.96866701251 0.000000000090 -2044.96866701248 0.000000000032 -2044.96866701257 -0.000000000093 -2044.96866701 15 2.039019613330e+03 -1.025300629192e+04 3.446581451378e+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. 1.62672494e+00 1.31290416e-01 1.18041365e+00 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 0.000043827 0.002114011 0.016260717 -0.011355438 -0.006904670 0.007697269 0.001465504 0.001104390 0.015185966 0.007527976 0.006926338 -0.012123631 -0.003065902 0.003934266 -0.011318070 -0.010842899 -0.002193407 0.004222392 0.000784941 0.006164920 -0.017618867 0.012908202 0.000146349 0.008351740 -0.010399656 0.009517289 -0.001629112 0.005187013 -0.011446680 -0.001104012 -0.007511826 0.004570694 -0.000269730 0.004961272 -0.011661874 -0.003819817 -0.000413064 0.000401942 -0.001144765 -0.003014090 -0.003761141 0.001112642 -0.001414515 -0.000512822 -0.006627690 0.002741987 0.000261917 -0.004648191 -0.004022447 0.000186179 0.003415826 0.000466301 0.000284190 -0.004678958 0.007156820 0.000111266 0.002263479 -0.008990803 -0.004874109 0.013093494 0.016490507 0.004502185 -0.004612063 -0.005505467 -0.002689215 0.004674817 0.003881995 -0.003444676 -0.000328158 -0.001471694 0.003687519 -0.002535967 0.001703286 -0.004303563 0.002035704 -0.004414504 0.002861443 -0.000196958 0.005740936 0.003540208 -0.004000273 0.000216309 0.001451226 0.000342470 0.000377335 -0.001846661 0.000785251 0.000492936 -0.001362742 -0.001336464 0.000679748 0.001190086 0.000072210 -0.001568168 0.001162443 0.000301309 0.000236372 0.000929566 0.002150041 0.001610561 -0.001669255 -0.001103255 -0.000836021 0.001764050 -0.000917471 0.001870083 -0.000114713 0.000746872 -0.000356707 -0.000451362 -0.000977464 -0.001510317 -0.000367122 -0.000466301 -0.000940354 -0.000457962 -0.000741740 0.000446003 0.000150499 -0.000288695 0.000974681 0.001419596 -0.000656654 0.001300820 0.000766975 -0.000591652 -0.000466718 -0.001024532 0.000567568 -0.001164825 -0.000063041 0.000456192 0.017618867 0.005189575 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97514504389 -2044.97514906713 -0.000004023240 -2044.97514909612 -0.000000028986 -2044.97514910689 -0.000000010772 -2044.97514910852 -0.000000001633 -2044.97514910847 0.000000000045 -2044.97514910868 -0.000000000206 -2044.97514910860 0.000000000076 -2044.97514911 8 2.038184107653e+03 -1.018623266748e+04 3.413898907000e+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) PT162122.800S Wed Jul 7 01:11:50 2021 1.11687872e+00 1.09594650e+00 8.06873508e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9751491 7.556E-9 5.72E-6 -12.1454599,9.8533032,2.2921567,-21.4458637,-5.3235918,0.4871931 C01 [X(C19H17Cl2N3O3)] -0.7976366 -1.1670729 -1.0494181 -0.000000521 -0.000001051 0.000001872 -0.000007067 -0.000002477 0.000000442 -0.000005194 0.000013314 0.000002064 0.000009340 0.000001941 -0.000008550 0.000001898 -0.000013943 -0.000008721 0.000000457 -0.000008765 0.000004956 0.000008873 0.000006297 -0.000002064 -0.000003317 -0.000010067 0.000005343 -0.000015288 -0.000007317 0.000022076 0.000009401 0.000001616 -0.000015313 0.000005181 -0.000010131 0.000002398 -0.000000320 -0.000000324 0.000011642 0.000007885 0.000005448 0.000006430 0.000001063 -0.000003382 -0.000003053 0.000002944 0.000000505 -0.000009275 -0.000009536 0.000004339 -0.000005849 -0.000002201 -0.000001794 0.000004461 0.000002418 0.000003046 -0.000000066 -0.000002485 0.000012309 0.000005724 0.000006143 -0.000000922 -0.000000200 -0.000012867 -0.000003473 0.000006126 -0.000004727 0.000011761 -0.000000654 0.000003726 0.000003475 -0.000009013 0.000001967 0.000002324 0.000001143 -0.000006757 -0.000001288 0.000000490 -0.000005248 -0.000000218 0.000001129 0.000010311 0.000004444 -0.000010166 0.000000147 -0.000006304 0.000002290 -0.000005362 -0.000000122 0.000002205 0.000001802 -0.000000467 0.000005446 0.000002139 0.000000997 0.000000074 0.000003173 0.000002984 -0.000003602 -0.000000689 -0.000005186 -0.000002118 -0.000002017 -0.000003639 -0.000001428 -0.000000932 -0.000000217 -0.000003777 -0.000000848 0.000002858 0.000001893 0.000000795 -0.000001980 -0.000002077 -0.000000224 0.000004946 -0.000000470 0.000002425 -0.000003088 0.000005080 0.000000464 -0.000002215 0.000004716 0.000000263 0.000001760 -0.000004707 0.000001299 0.000002704 0.000000414 0.000000674 0.000000686 -0.000006462 0.000000810 0.000000617 -0.000000850 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-CIBELES16 PAULAPLA Optimization difenoconazole_RR CONF70 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 CONF70 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/CONF70/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 1.7704 1.7666 1.4255 1.4513 1.4175 1.4354 1.3773 1.391 1.3605 1.4514 1.3459 1.321 1.3252 1.3625 1.5424 1.5339 1.5202 1.5117 1.0957 1.0876 1.0893 1.0893 1.0966 1.3998 1.4003 1.0926 1.0941 1.0932 1.3921 1.3875 1.082 1.3924 1.0813 1.3923 1.0831 1.0784 1.0795 1.3924 1.3892 1.3916 1.0834 1.394 1.0832 1.3926 1.0827 1.3907 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 1.9064 -114.383 122.7051 -22.4781 -145.6587 93.2595 21.3335 140.3071 -98.525 -34.7705 -155.2214 84.1117 -21.4584 161.0224 -65.2092 118.1727 -175.6891 -0.4797 90.2078 -148.2633 -30.0462 -84.0572 37.4716 155.6888 0.4846 -179.4461 175.3394 -4.5914 0.3327 -179.2999 -0.2599 179.667 -0.0558 179.57 50.3004 -70.0475 170.3446 -65.5965 174.0556 54.4478 172.7844 52.4365 -67.1714 51.3236 -129.2431 169.096 -11.4707 -71.8575 107.5758 34.2092 150.5191 -83.9255 152.9003 -90.7897 34.7657 -80.3797 35.9302 161.4856 -61.7091 179.0619 58.8786 -175.9966 64.7745 -55.4088 57.7981 -61.4308 178.3859 0.8968 -179.5154 -178.5486 1.0392 179.26 -0.0491 -1.2643 179.4266 179.6157 -0.2132 0.0033 -179.8257 0.44 -179.4366 179.7429 -0.1337 -178.3146 -0.8837 1.5132 178.944 178.2533 0.6703 -1.8682 -179.4511 -176.9437 3.2068 -0.4317 179.7187 176.6613 -3.2979 0.0748 -179.8843 0.3708 179.9529 -179.7806 -0.1985 0.3332 -179.9446 -179.7082 0.0141 179.9774 0.0387 0.3965 -179.5422 179.668 -0.3934 -0.0535 179.8851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00110 0.00213 0.00254 0.00405 0.00521 0.00655 0.00863 0.00880 0.01322 0.01487 0.01701 0.01741 0.01767 0.01825 0.01831 0.02104 0.02133 0.02340 0.02346 0.02537 0.02608 0.02665 0.02782 0.02818 0.02956 0.02993 0.03109 0.03519 0.03662 0.03846 0.04212 0.04231 0.04427 0.04489 0.04708 0.05168 0.05283 0.05812 0.06014 0.07117 0.07308 0.08363 0.08878 0.09205 0.09980 0.10346 0.10696 0.10896 0.10903 0.11080 0.11556 0.11584 0.11711 0.11734 0.11846 0.12153 0.12279 0.12457 0.14725 0.14829 0.15411 0.15425 0.15816 0.17391 0.17481 0.17530 0.18099 0.19299 0.19545 0.19803 0.20513 0.20821 0.21207 0.21983 0.22166 0.23320 0.23856 0.24087 0.24496 0.25054 0.25062 0.25494 0.27997 0.29270 0.29426 0.29620 0.30386 0.30471 0.31815 0.32739 0.33136 0.33418 0.33491 0.33690 0.34198 0.34355 0.34629 0.34783 0.35129 0.35869 0.35918 0.35975 0.36129 0.36193 0.36228 0.36503 0.36516 0.36921 0.37302 0.38206 0.38380 0.40392 0.40887 0.41352 0.43213 0.44377 0.44396 0.45731 0.46534 0.46748 0.48254 0.49720 0.51016 0.51782 0.53334 0.55545 Angle between quadratic step and forces= 76.22 degrees. 1 2 3 0.00228650 0.00000401 0.00000000 0.00000138 0.00000002 0.00000002 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 3.34560 3.33837 2.69383 2.74251 2.67866 2.71249 2.60278 2.62870 2.57092 2.74275 2.54347 2.49632 2.50432 2.57483 2.91472 2.89860 2.87269 2.85679 2.07055 2.05525 2.05842 2.05843 2.07226 2.64529 2.64616 2.06479 2.06748 2.06592 2.63075 2.62207 2.04459 2.63134 2.04333 2.63107 2.04685 2.03795 2.03989 2.63126 2.62516 2.62978 2.04730 2.63423 2.04703 2.63168 2.04593 2.62799 2.04581 1.90449 1.87256 2.08600 2.13345 1.91163 2.23456 1.79329 1.79578 1.85803 1.93988 1.91893 1.86916 1.94437 1.93188 1.77457 1.91160 1.89061 2.02361 1.91780 1.93565 1.95081 1.88820 1.89561 1.92367 1.90186 1.90298 1.78605 1.88548 1.92840 1.98742 1.94684 1.92408 2.16851 2.07782 2.03682 1.92909 1.91610 1.93063 1.88767 1.89921 1.90034 2.12993 2.01800 2.13524 2.13462 2.06609 2.08242 2.07684 2.09739 2.10895 2.08110 2.11496 2.08713 2.14367 2.03721 2.10149 1.92338 2.14162 2.21818 2.00065 2.12709 2.15543 2.10150 2.06308 2.11705 2.08465 2.09391 2.10462 2.08562 2.08904 2.10853 2.07823 2.10008 2.10486 2.07742 2.10069 2.10507 2.07915 2.08067 2.12337 0.03327 -1.99636 2.14161 -0.39232 -2.54222 1.62768 0.37234 2.44882 -1.71959 -0.60686 -2.70912 1.46803 -0.37452 2.81037 -1.13812 2.06250 -3.06635 -0.00837 1.57442 -2.58768 -0.52440 -1.46708 0.65400 2.71728 0.00846 -3.13193 3.06025 -0.08013 0.00581 -3.12937 -0.00454 3.13578 -0.00097 3.13409 0.87791 -1.22256 2.97307 -1.14488 3.03784 0.95029 3.01566 0.91519 -1.17236 0.89577 -2.25572 2.95128 -0.20020 -1.25415 1.87755 0.59706 2.62705 -1.46478 2.66861 -1.58458 0.60678 -1.40289 0.62710 2.81846 -1.07703 3.12522 1.02763 -3.07172 1.13053 -0.96707 1.00877 -1.07217 3.11342 0.01565 -3.13313 -3.11626 0.01814 3.12868 -0.00086 -0.02207 3.13158 3.13489 -0.00372 0.00006 -3.13855 0.00768 -3.13176 3.13710 -0.00233 -3.11218 -0.01542 0.02641 3.12316 3.11111 0.01170 -0.03261 -3.13201 -3.08825 0.05597 -0.00753 3.13668 3.08332 -0.05756 0.00131 -3.13957 0.00647 3.14077 -3.13776 -0.00346 0.00582 -3.14063 -3.13650 0.00025 3.14120 0.00068 0.00692 -3.13360 3.13580 -0.00687 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0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00003 0.00005 0.00003 -0.00002 -0.00003 0.00009 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00007 0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00000 -0.00000 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00008 -0.00003 -0.00012 -0.00008 0.00000 0.00008 -0.00001 -0.00001 -0.00001 -0.00007 0.00010 -0.00004 0.00003 -0.00001 0.00010 -0.00000 -0.00005 -0.00008 0.00005 -0.00002 -0.00003 0.00014 -0.00010 -0.00002 0.00002 -0.00001 0.00008 0.00000 -0.00001 -0.00006 0.00004 -0.00004 0.00000 0.00006 -0.00006 0.00002 0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00002 -0.00000 -0.00002 0.00015 -0.00010 -0.00004 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00031 0.00027 0.00004 0.00001 -0.00006 0.00005 -0.00003 0.00002 0.00001 -0.00004 -0.00001 0.00005 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00094 -0.00085 -0.00086 0.00090 0.00093 0.00099 0.00058 0.00047 0.00045 -0.00003 -0.00000 0.00006 0.00331 0.00290 -0.00404 -0.00418 -0.00003 0.00004 0.00116 0.00120 0.00121 0.00109 0.00113 0.00114 -0.00006 -0.00004 0.00000 0.00002 -0.00001 -0.00003 0.00005 0.00003 -0.00002 -0.00000 0.00071 0.00057 0.00059 0.00078 0.00064 0.00066 0.00077 0.00063 0.00065 -0.00008 -0.00008 -0.00001 -0.00002 -0.00004 -0.00005 -0.00052 -0.00050 -0.00057 -0.00049 -0.00047 -0.00055 -0.00053 -0.00051 -0.00058 0.00001 -0.00001 -0.00001 -0.00007 -0.00009 -0.00009 -0.00007 -0.00009 -0.00008 0.00007 0.00011 0.00008 0.00012 -0.00005 -0.00004 -0.00005 -0.00004 -0.00006 -0.00009 -0.00010 -0.00013 -0.00003 0.00002 -0.00004 0.00001 -0.00042 0.00001 -0.00038 0.00004 0.00046 0.00005 0.00041 0.00000 -0.00013 -0.00009 0.00002 0.00006 0.00009 0.00010 -0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00002 0.00007 0.00002 0.00006 -0.00003 -0.00001 -0.00007 -0.00005 0.00002 -0.00000 -0.00002 -0.00004 0.00002 0.00004 -0.00003 0.00005 0.00003 -0.00002 -0.00003 0.00009 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00007 0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00000 -0.00000 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00008 -0.00003 -0.00012 -0.00008 0.00000 0.00008 -0.00001 -0.00001 -0.00001 -0.00007 0.00010 -0.00004 0.00003 -0.00001 0.00010 -0.00000 -0.00005 -0.00008 0.00005 -0.00002 -0.00003 0.00014 -0.00010 -0.00002 0.00002 -0.00001 0.00008 0.00000 -0.00001 -0.00006 0.00004 -0.00004 0.00000 0.00006 -0.00006 0.00002 0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00002 -0.00000 -0.00002 0.00015 -0.00010 -0.00004 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00031 0.00027 0.00004 0.00001 -0.00006 0.00005 -0.00003 0.00002 0.00001 -0.00004 -0.00001 0.00005 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00094 -0.00085 -0.00086 0.00090 0.00093 0.00099 0.00058 0.00047 0.00045 -0.00003 -0.00000 0.00006 0.00331 0.00290 -0.00404 -0.00418 -0.00003 0.00004 0.00116 0.00120 0.00121 0.00109 0.00113 0.00114 -0.00006 -0.00004 0.00000 0.00002 -0.00001 -0.00003 0.00005 0.00003 -0.00002 -0.00000 0.00071 0.00057 0.00059 0.00078 0.00064 0.00066 0.00077 0.00063 0.00065 -0.00008 -0.00008 -0.00001 -0.00002 -0.00004 -0.00005 -0.00052 -0.00050 -0.00057 -0.00049 -0.00047 -0.00055 -0.00053 -0.00051 -0.00058 0.00001 -0.00001 -0.00001 -0.00007 -0.00009 -0.00009 -0.00007 -0.00009 -0.00008 0.00007 0.00011 0.00008 0.00012 -0.00005 -0.00004 -0.00005 -0.00004 -0.00006 -0.00009 -0.00010 -0.00013 -0.00003 0.00002 -0.00004 0.00001 -0.00042 0.00001 -0.00038 0.00004 0.00046 0.00005 0.00041 0.00000 -0.00013 -0.00009 0.00002 0.00006 0.00009 0.00010 -0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00002 0.00007 0.00002 0.00006 -0.00003 -0.00001 -0.00007 -0.00005 0.00002 -0.00000 -0.00002 -0.00004 3.34562 3.33841 2.69380 2.74256 2.67869 2.71247 2.60276 2.62878 2.57094 2.74274 2.54346 2.49631 2.50432 2.57483 2.91465 2.89861 2.87269 2.85682 2.07054 2.05525 2.05841 2.05844 2.07225 2.64525 2.64621 2.06479 2.06748 2.06592 2.63079 2.62203 2.04459 2.63133 2.04331 2.63112 2.04686 2.03794 2.03989 2.63122 2.62514 2.62978 2.04731 2.63425 2.04703 2.63167 2.04592 2.62799 2.04581 1.90457 1.87252 2.08587 2.13338 1.91163 2.23465 1.79328 1.79578 1.85802 1.93981 1.91903 1.86912 1.94440 1.93187 1.77467 1.91159 1.89056 2.02353 1.91785 1.93564 1.95078 1.88834 1.89552 1.92365 1.90188 1.90297 1.78614 1.88549 1.92839 1.98736 1.94688 1.92403 2.16851 2.07787 2.03676 1.92911 1.91614 1.93059 1.88766 1.89921 1.90033 2.12992 2.01795 2.13530 2.13464 2.06607 2.08241 2.07682 2.09736 2.10900 2.08112 2.11496 2.08711 2.14382 2.03711 2.10145 1.92338 2.14165 2.21815 2.00067 2.12708 2.15542 2.10119 2.06336 2.11709 2.08466 2.09385 2.10467 2.08558 2.08906 2.10854 2.07819 2.10007 2.10490 2.07740 2.10071 2.10507 2.07913 2.08065 2.12341 0.03233 -1.99721 2.14075 -0.39142 -2.54129 1.62867 0.37292 2.44929 -1.71913 -0.60689 -2.70913 1.46808 -0.37121 2.81327 -1.14216 2.05832 -3.06638 -0.00833 1.57558 -2.58648 -0.52319 -1.46599 0.65513 2.71842 0.00840 -3.13197 3.06025 -0.08011 0.00580 -3.12940 -0.00449 3.13581 -0.00100 3.13408 0.87861 -1.22199 2.97366 -1.14409 3.03849 0.95095 3.01643 0.91582 -1.17171 0.89569 -2.25580 2.95127 -0.20022 -1.25419 1.87750 0.59654 2.62656 -1.46535 2.66812 -1.58505 0.60623 -1.40342 0.62659 2.81787 -1.07702 3.12521 1.02762 -3.07179 1.13043 -0.96716 1.00870 -1.07226 3.11334 0.01572 -3.13302 -3.11618 0.01825 3.12863 -0.00089 -0.02212 3.13154 3.13483 -0.00381 -0.00004 -3.13868 0.00765 -3.13174 3.13707 -0.00232 -3.11259 -0.01542 0.02603 3.12320 3.11157 0.01175 -0.03219 -3.13201 -3.08838 0.05588 -0.00751 3.13674 3.08341 -0.05746 0.00127 -3.13961 0.00648 3.14081 -3.13780 -0.00346 0.00584 -3.14056 -3.13648 0.00031 3.14117 0.00066 0.00685 -3.13365 3.13582 -0.00687 -0.00096 3.13955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.009940 0.002287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.213325e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.2300380221 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 -0.0515402953 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.005167 0.000000 3.050046 10.349464 0.000000 4.603746 11.308060 2.277333 0.000000 5.112975 5.909001 6.387809 6.323900 0.000000 4.397842 12.210990 2.833590 2.894928 7.869846 0.000000 5.702397 13.386034 3.784465 3.132999 8.716419 1.360474 0.000000 5.833673 13.827164 4.088490 4.583344 9.899816 2.190825 2.258702 0.000000 3.210664 10.317626 1.425515 1.417485 5.723399 2.479178 3.308507 4.348760 0.000000 4.460950 11.400968 1.451273 2.302910 7.326197 3.376292 3.894101 4.157189 2.343824 0.000000 3.446874 10.953259 2.448983 2.381939 6.449598 1.451399 2.462537 3.600841 1.542403 3.408315 0.000000 5.096825 11.546329 2.304340 1.435388 6.868891 3.756244 3.957853 4.943055 2.297608 1.520164 3.526996 0.000000 2.779044 8.957381 2.424196 2.439054 4.191804 3.819925 4.692223 5.787290 1.533873 3.460077 2.530498 3.205715 0.000000 4.916908 11.211332 2.420371 3.660472 7.718880 4.758173 5.338769 5.225081 3.589768 1.511747 4.758816 2.570427 4.346801 0.000000 1.770413 7.774961 3.013489 3.760213 3.682041 4.545592 5.637664 6.389611 2.594017 4.281732 3.255500 4.376170 1.399828 4.888105 0.000000 4.047336 9.038436 3.558107 2.744574 3.631786 4.777481 5.377981 6.815443 2.529716 4.246877 3.501126 3.494868 1.400286 5.096070 2.383668 0.000000 2.684032 6.570425 4.333850 4.872882 2.432097 5.879146 6.926654 7.769336 3.875583 5.507637 4.524894 5.448201 2.445915 5.956864 1.392132 2.774842 0.000000 4.540081 8.046168 4.728750 4.123769 2.358019 6.059265 6.710608 8.124023 3.827654 5.474253 4.704184 4.753172 2.441880 6.124719 2.772035 1.387539 2.416584 0.000000 3.992986 6.736633 5.034525 5.007579 1.377334 6.522339 7.384546 8.537530 4.348935 6.003016 5.118715 5.592075 2.816127 6.493295 2.399198 2.398119 1.392445 1.392301 0.000000 4.526300 12.523157 3.091818 3.885787 8.682347 1.345946 2.210575 1.325231 3.316525 3.564507 2.514993 4.400142 4.647156 4.688179 5.126330 5.781712 6.498017 7.029926 7.331549 0.000000 6.373884 14.258509 4.366600 4.142042 9.853004 2.095014 1.320998 1.362541 4.269630 4.279390 3.494024 4.648674 5.738575 5.552755 6.581370 6.540029 7.927696 7.889165 8.499063 2.102006 0.000000 5.313525 4.519362 7.035729 7.342492 1.391046 8.686539 9.657464 10.616519 6.580535 8.042971 7.292829 7.787693 5.065030 8.256020 4.233499 4.773530 2.852406 3.617806 2.391663 9.349898 10.721030 0.000000 5.416622 4.023940 7.025596 7.597847 2.415467 9.042260 10.060002 10.827705 6.832243 7.929232 7.731243 7.798481 5.395040 7.884508 4.517615 5.231328 3.271876 4.215180 3.060886 9.575948 11.033515 1.392405 0.000000 5.975335 4.025220 8.048300 8.375442 2.385684 9.441785 10.441615 11.386593 7.531731 9.162275 8.032081 8.951693 6.033752 9.447253 5.099858 5.805132 3.724088 4.658694 3.428290 10.093143 11.514743 1.389173 2.424518 0.000000 6.156337 2.730419 8.038272 8.833203 3.680069 10.097315 11.188119 11.785815 7.977965 8.971596 8.823820 8.984009 6.591184 8.797073 5.570898 6.560782 4.362457 5.587325 4.373469 10.515578 12.101797 2.404224 1.391617 2.798227 0.000000 6.661125 2.729999 8.953564 9.516576 3.662477 10.463665 11.539169 12.308977 8.591382 10.085424 9.095219 10.008079 7.129714 10.229068 6.059483 7.031806 4.717266 5.932849 4.642242 10.996328 12.549290 2.404147 2.798978 1.393974 2.430309 0.000000 6.725685 1.766588 8.930830 9.701636 4.142552 10.746675 11.864805 12.477891 8.771024 9.981400 9.435718 10.003660 7.352236 9.918424 6.243616 7.335902 4.962466 6.300188 5.002159 11.174878 12.804063 2.752778 2.399893 2.399666 1.392624 1.390671 0.000000 5.025859 12.335351 2.075226 2.717055 8.260818 2.984295 3.305658 3.273528 2.859171 1.095686 3.482538 2.155070 4.222180 2.160549 5.054961 5.056615 6.359976 6.355670 6.910438 2.964671 3.415142 8.997511 8.938372 10.062400 9.966305 10.993332 10.931635 0.000000 2.739254 10.352692 2.792920 3.328634 6.269427 2.067543 3.278324 3.949812 2.172865 4.021810 1.087591 4.368223 2.714314 5.194142 2.943397 3.862850 4.169319 4.868908 4.989327 2.705089 4.131457 6.957218 7.413514 7.573075 8.401202 8.549197 8.909030 4.147237 0.000000 4.185577 11.240465 3.367603 2.573795 6.373619 2.074162 2.589912 4.234970 2.158181 4.184405 1.089271 3.942484 2.814053 5.595921 3.670057 3.401227 4.753766 4.544518 5.113966 3.330472 3.820959 7.349868 7.952672 8.023719 9.112833 9.180764 9.655977 4.265927 1.772577 0.000000 6.137740 12.587928 3.249676 2.052984 7.782226 4.160804 4.010106 5.070224 3.203604 2.199455 4.196144 1.089273 4.197892 3.123173 5.428606 4.329837 6.486221 5.579882 6.538130 4.798306 4.579001 8.762267 8.788653 9.933904 9.995450 11.022402 11.031340 2.416069 5.143276 4.486608 0.000000 5.186761 10.919938 2.768871 2.089205 6.270663 4.678445 4.980414 5.975085 2.760724 2.176654 4.197769 1.096594 3.149050 2.699753 4.240497 3.171433 5.101683 4.235438 5.085814 5.332117 5.729400 7.170162 7.088338 8.411824 8.285862 9.449277 9.374763 3.060146 4.929123 4.561425 1.793200 0.000000 4.794207 11.232915 2.693620 4.401292 8.202019 4.896485 5.611001 5.063806 4.063196 2.153540 5.022662 3.501397 4.843516 1.092639 5.150081 5.789065 6.250070 6.787396 6.980046 4.534875 5.649875 8.605919 8.180438 9.730033 8.970495 10.411359 10.048957 2.490710 5.282604 5.979310 4.062437 3.728746 0.000000 6.004607 12.108186 3.368975 4.167325 8.544338 5.399400 5.755070 5.636209 4.402863 2.145231 5.550830 2.866497 5.228355 1.094062 5.891632 5.816268 6.927869 6.856533 7.347475 5.325081 5.855597 9.128223 8.721089 10.364023 9.646178 11.161355 10.818585 2.503264 6.101512 6.315342 3.052568 2.985750 1.770824 0.000000 4.706828 10.332778 2.672819 3.858434 6.961483 5.345234 6.018824 6.107029 3.700800 2.155095 5.056358 2.808922 4.064005 1.093238 4.481693 4.686817 5.363735 5.532257 5.822463 5.412874 6.400157 7.436233 6.968823 8.676587 7.869260 9.422691 9.045044 3.069504 5.415385 5.836906 3.524137 2.510127 1.777526 1.779398 0.000000 4.913749 10.043690 3.803290 2.322899 4.493034 4.736921 5.067975 6.725223 2.687630 4.175692 3.638585 3.097102 2.138125 5.143925 3.364569 1.081951 3.856790 2.136792 3.377035 5.847811 6.256404 5.714927 6.166792 6.751951 7.521492 8.012902 8.328170 4.895591 4.259924 3.383494 3.720760 2.831581 5.962651 5.701559 4.848670 0.000000 2.781009 5.695780 5.028126 5.846729 2.703095 6.570379 7.708674 8.353039 4.742271 6.265292 5.266637 6.374835 3.419037 6.584052 2.149489 3.856032 1.081282 3.400434 2.156733 7.047301 8.640968 2.581841 2.911413 3.219973 3.735129 3.987048 4.185365 7.095431 4.732172 5.563654 7.436762 6.036000 6.735490 7.595019 5.967265 4.937975 0.000000 5.622715 8.394138 5.637054 4.729451 2.562922 6.872542 7.380740 8.950242 4.687083 6.225962 5.555013 5.309425 3.424156 6.861524 3.855155 2.157449 3.393843 1.083148 2.144939 7.918970 8.597369 3.913095 4.566086 4.910444 5.948289 6.218949 6.636305 7.103353 5.813021 5.261439 6.004778 4.707920 7.612444 7.488829 6.240888 2.478056 4.290982 0.000000 3.881015 11.861281 3.008822 4.363234 8.468135 2.131474 3.236547 2.154792 3.493698 3.731905 2.833849 4.786149 4.621737 4.616664 4.813019 5.901014 6.154797 7.046173 7.148212 1.078435 3.160034 8.988337 9.137934 9.692352 9.972512 10.490906 10.604565 3.312971 2.650459 3.795022 5.350247 5.590364 4.266965 5.384414 5.256200 6.150497 6.564378 8.014398 0.000000 7.445898 15.304402 5.313968 4.866468 10.774402 3.136101 2.101480 2.155276 5.201000 5.032187 4.483458 5.278810 6.675588 6.252524 7.593519 7.369016 8.927373 8.730758 9.428016 3.144056 1.079462 11.692225 12.014356 12.501277 13.110129 13.564839 13.830697 4.098431 5.170668 4.678716 5.001449 6.372394 6.386962 6.398308 7.150523 6.971438 9.673357 9.369105 4.173782 0.000000 5.263255 4.885416 6.448036 7.006415 2.651269 8.666557 9.637408 10.395614 6.346675 7.209352 7.414211 7.048820 4.980795 7.064490 4.270928 4.785951 3.222880 3.887385 2.962869 9.192281 10.580928 2.149360 1.083386 3.401240 2.155137 3.882275 3.388795 8.256352 7.214220 7.690878 8.011859 6.264352 7.420967 7.839182 6.098018 5.652938 3.127526 4.244926 8.795663 11.533666 0.000000 6.237316 4.889265 8.292305 8.424714 2.599624 9.385090 10.325567 11.398116 7.614201 9.442255 7.954964 9.152127 6.136738 9.885244 5.300445 5.835367 3.993246 4.693821 3.600499 10.118953 11.447106 2.143372 3.399701 1.083243 3.881326 2.159492 3.389694 10.287842 7.496951 7.815618 10.100290 8.685801 10.201124 10.807787 9.184673 6.727901 3.619131 4.873823 9.784501 12.410377 4.285238 0.000000 6.560457 2.869485 8.299556 9.241857 4.562389 10.548222 11.652977 12.118898 8.405418 9.137856 9.346351 9.234850 7.104039 8.783221 6.104394 7.138174 5.028936 6.258748 5.122159 10.876904 12.498220 3.389473 2.151789 3.880863 1.082658 3.409425 2.155579 10.146284 8.945311 9.725936 10.234480 8.495583 8.906260 9.583847 7.815817 8.070287 4.425699 6.634018 10.292391 13.502337 2.489530 4.963979 0.000000 7.377681 2.869775 9.815508 10.370718 4.536732 11.158534 12.240368 13.002776 9.411798 11.000158 9.792437 10.938587 7.968752 11.193914 6.875798 7.890154 5.564225 6.797013 5.523338 11.683978 13.252546 3.388944 3.881555 2.154229 3.409764 1.082595 2.153896 11.873071 9.186188 9.835048 11.953735 10.423635 11.343591 12.148539 10.420073 8.866236 4.795625 7.059155 11.162987 14.271507 4.964864 2.495989 4.301207 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4234382 0.0638939 0.0625593 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= 1.48D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.51D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97514910867 -2044.97514911 1 2.038184107953e+03 -1.018623266831e+04 3.413898907531e+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= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.28D+02 7.82D+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= 6.06D+01 9.08D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.57D-01 5.54D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.14D-03 3.62D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 6.75D-06 2.15D-04. 126 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.53D-08 1.07D-05. 60 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.51D-11 3.19D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.40D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 849 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.938 -28.622 354.199 -13.371 -17.308 295.078 471.230 -35.862 424.002 -17.010 -25.035 339.305 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86110.700S Wed Jul 7 02:47:45 2021 1.11687860e+00 1.09594814e+00 8.06873086e-01 4.54937722e+02 -2.86220957e+01 3.54199224e+02 -1.33709761e+01 -1.73080952e+01 2.95077903e+02 -4.5487 0.0019 0.0022 0.0024 5.0750 7.7553 15.5605 23.3315 29.0364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0498 23.0432 27.7356 31.1613 44.4178 54.6517 61.1895 80.1235 98.5433 117.3978 129.4551 148.6612 178.3785 186.8714 202.2896 231.8625 250.2321 263.1141 271.2037 288.5108 321.8661 343.1106 356.0778 383.7453 400.3164 411.7784 426.2522 440.6012 451.9121 462.0006 476.9449 508.2270 528.6244 588.8019 608.5729 629.3460 641.9358 647.3112 660.0441 677.1247 692.0188 704.6450 720.9951 731.3014 752.7366 810.2441 823.8606 826.2559 840.4845 861.4416 862.4810 879.3567 880.1849 892.9389 901.4458 913.3132 927.2953 946.5782 962.1892 964.9541 980.1054 980.2773 988.1951 1023.1941 1025.9351 1035.1539 1058.2270 1070.3482 1088.2771 1092.4666 1125.0272 1141.8968 1142.2376 1157.1891 1163.2894 1175.0318 1182.6649 1206.6746 1210.1135 1227.4941 1234.2950 1245.3180 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 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 CONF70 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 2689.2300380221 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 -0.0515402953 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.005167 0.000000 3.050046 10.349464 0.000000 4.603746 11.308060 2.277333 0.000000 5.112975 5.909001 6.387809 6.323900 0.000000 4.397842 12.210990 2.833590 2.894928 7.869846 0.000000 5.702397 13.386034 3.784465 3.132999 8.716419 1.360474 0.000000 5.833673 13.827164 4.088490 4.583344 9.899816 2.190825 2.258702 0.000000 3.210664 10.317626 1.425515 1.417485 5.723399 2.479178 3.308507 4.348760 0.000000 4.460950 11.400968 1.451273 2.302910 7.326197 3.376292 3.894101 4.157189 2.343824 0.000000 3.446874 10.953259 2.448983 2.381939 6.449598 1.451399 2.462537 3.600841 1.542403 3.408315 0.000000 5.096825 11.546329 2.304340 1.435388 6.868891 3.756244 3.957853 4.943055 2.297608 1.520164 3.526996 0.000000 2.779044 8.957381 2.424196 2.439054 4.191804 3.819925 4.692223 5.787290 1.533873 3.460077 2.530498 3.205715 0.000000 4.916908 11.211332 2.420371 3.660472 7.718880 4.758173 5.338769 5.225081 3.589768 1.511747 4.758816 2.570427 4.346801 0.000000 1.770413 7.774961 3.013489 3.760213 3.682041 4.545592 5.637664 6.389611 2.594017 4.281732 3.255500 4.376170 1.399828 4.888105 0.000000 4.047336 9.038436 3.558107 2.744574 3.631786 4.777481 5.377981 6.815443 2.529716 4.246877 3.501126 3.494868 1.400286 5.096070 2.383668 0.000000 2.684032 6.570425 4.333850 4.872882 2.432097 5.879146 6.926654 7.769336 3.875583 5.507637 4.524894 5.448201 2.445915 5.956864 1.392132 2.774842 0.000000 4.540081 8.046168 4.728750 4.123769 2.358019 6.059265 6.710608 8.124023 3.827654 5.474253 4.704184 4.753172 2.441880 6.124719 2.772035 1.387539 2.416584 0.000000 3.992986 6.736633 5.034525 5.007579 1.377334 6.522339 7.384546 8.537530 4.348935 6.003016 5.118715 5.592075 2.816127 6.493295 2.399198 2.398119 1.392445 1.392301 0.000000 4.526300 12.523157 3.091818 3.885787 8.682347 1.345946 2.210575 1.325231 3.316525 3.564507 2.514993 4.400142 4.647156 4.688179 5.126330 5.781712 6.498017 7.029926 7.331549 0.000000 6.373884 14.258509 4.366600 4.142042 9.853004 2.095014 1.320998 1.362541 4.269630 4.279390 3.494024 4.648674 5.738575 5.552755 6.581370 6.540029 7.927696 7.889165 8.499063 2.102006 0.000000 5.313525 4.519362 7.035729 7.342492 1.391046 8.686539 9.657464 10.616519 6.580535 8.042971 7.292829 7.787693 5.065030 8.256020 4.233499 4.773530 2.852406 3.617806 2.391663 9.349898 10.721030 0.000000 5.416622 4.023940 7.025596 7.597847 2.415467 9.042260 10.060002 10.827705 6.832243 7.929232 7.731243 7.798481 5.395040 7.884508 4.517615 5.231328 3.271876 4.215180 3.060886 9.575948 11.033515 1.392405 0.000000 5.975335 4.025220 8.048300 8.375442 2.385684 9.441785 10.441615 11.386593 7.531731 9.162275 8.032081 8.951693 6.033752 9.447253 5.099858 5.805132 3.724088 4.658694 3.428290 10.093143 11.514743 1.389173 2.424518 0.000000 6.156337 2.730419 8.038272 8.833203 3.680069 10.097315 11.188119 11.785815 7.977965 8.971596 8.823820 8.984009 6.591184 8.797073 5.570898 6.560782 4.362457 5.587325 4.373469 10.515578 12.101797 2.404224 1.391617 2.798227 0.000000 6.661125 2.729999 8.953564 9.516576 3.662477 10.463665 11.539169 12.308977 8.591382 10.085424 9.095219 10.008079 7.129714 10.229068 6.059483 7.031806 4.717266 5.932849 4.642242 10.996328 12.549290 2.404147 2.798978 1.393974 2.430309 0.000000 6.725685 1.766588 8.930830 9.701636 4.142552 10.746675 11.864805 12.477891 8.771024 9.981400 9.435718 10.003660 7.352236 9.918424 6.243616 7.335902 4.962466 6.300188 5.002159 11.174878 12.804063 2.752778 2.399893 2.399666 1.392624 1.390671 0.000000 5.025859 12.335351 2.075226 2.717055 8.260818 2.984295 3.305658 3.273528 2.859171 1.095686 3.482538 2.155070 4.222180 2.160549 5.054961 5.056615 6.359976 6.355670 6.910438 2.964671 3.415142 8.997511 8.938372 10.062400 9.966305 10.993332 10.931635 0.000000 2.739254 10.352692 2.792920 3.328634 6.269427 2.067543 3.278324 3.949812 2.172865 4.021810 1.087591 4.368223 2.714314 5.194142 2.943397 3.862850 4.169319 4.868908 4.989327 2.705089 4.131457 6.957218 7.413514 7.573075 8.401202 8.549197 8.909030 4.147237 0.000000 4.185577 11.240465 3.367603 2.573795 6.373619 2.074162 2.589912 4.234970 2.158181 4.184405 1.089271 3.942484 2.814053 5.595921 3.670057 3.401227 4.753766 4.544518 5.113966 3.330472 3.820959 7.349868 7.952672 8.023719 9.112833 9.180764 9.655977 4.265927 1.772577 0.000000 6.137740 12.587928 3.249676 2.052984 7.782226 4.160804 4.010106 5.070224 3.203604 2.199455 4.196144 1.089273 4.197892 3.123173 5.428606 4.329837 6.486221 5.579882 6.538130 4.798306 4.579001 8.762267 8.788653 9.933904 9.995450 11.022402 11.031340 2.416069 5.143276 4.486608 0.000000 5.186761 10.919938 2.768871 2.089205 6.270663 4.678445 4.980414 5.975085 2.760724 2.176654 4.197769 1.096594 3.149050 2.699753 4.240497 3.171433 5.101683 4.235438 5.085814 5.332117 5.729400 7.170162 7.088338 8.411824 8.285862 9.449277 9.374763 3.060146 4.929123 4.561425 1.793200 0.000000 4.794207 11.232915 2.693620 4.401292 8.202019 4.896485 5.611001 5.063806 4.063196 2.153540 5.022662 3.501397 4.843516 1.092639 5.150081 5.789065 6.250070 6.787396 6.980046 4.534875 5.649875 8.605919 8.180438 9.730033 8.970495 10.411359 10.048957 2.490710 5.282604 5.979310 4.062437 3.728746 0.000000 6.004607 12.108186 3.368975 4.167325 8.544338 5.399400 5.755070 5.636209 4.402863 2.145231 5.550830 2.866497 5.228355 1.094062 5.891632 5.816268 6.927869 6.856533 7.347475 5.325081 5.855597 9.128223 8.721089 10.364023 9.646178 11.161355 10.818585 2.503264 6.101512 6.315342 3.052568 2.985750 1.770824 0.000000 4.706828 10.332778 2.672819 3.858434 6.961483 5.345234 6.018824 6.107029 3.700800 2.155095 5.056358 2.808922 4.064005 1.093238 4.481693 4.686817 5.363735 5.532257 5.822463 5.412874 6.400157 7.436233 6.968823 8.676587 7.869260 9.422691 9.045044 3.069504 5.415385 5.836906 3.524137 2.510127 1.777526 1.779398 0.000000 4.913749 10.043690 3.803290 2.322899 4.493034 4.736921 5.067975 6.725223 2.687630 4.175692 3.638585 3.097102 2.138125 5.143925 3.364569 1.081951 3.856790 2.136792 3.377035 5.847811 6.256404 5.714927 6.166792 6.751951 7.521492 8.012902 8.328170 4.895591 4.259924 3.383494 3.720760 2.831581 5.962651 5.701559 4.848670 0.000000 2.781009 5.695780 5.028126 5.846729 2.703095 6.570379 7.708674 8.353039 4.742271 6.265292 5.266637 6.374835 3.419037 6.584052 2.149489 3.856032 1.081282 3.400434 2.156733 7.047301 8.640968 2.581841 2.911413 3.219973 3.735129 3.987048 4.185365 7.095431 4.732172 5.563654 7.436762 6.036000 6.735490 7.595019 5.967265 4.937975 0.000000 5.622715 8.394138 5.637054 4.729451 2.562922 6.872542 7.380740 8.950242 4.687083 6.225962 5.555013 5.309425 3.424156 6.861524 3.855155 2.157449 3.393843 1.083148 2.144939 7.918970 8.597369 3.913095 4.566086 4.910444 5.948289 6.218949 6.636305 7.103353 5.813021 5.261439 6.004778 4.707920 7.612444 7.488829 6.240888 2.478056 4.290982 0.000000 3.881015 11.861281 3.008822 4.363234 8.468135 2.131474 3.236547 2.154792 3.493698 3.731905 2.833849 4.786149 4.621737 4.616664 4.813019 5.901014 6.154797 7.046173 7.148212 1.078435 3.160034 8.988337 9.137934 9.692352 9.972512 10.490906 10.604565 3.312971 2.650459 3.795022 5.350247 5.590364 4.266965 5.384414 5.256200 6.150497 6.564378 8.014398 0.000000 7.445898 15.304402 5.313968 4.866468 10.774402 3.136101 2.101480 2.155276 5.201000 5.032187 4.483458 5.278810 6.675588 6.252524 7.593519 7.369016 8.927373 8.730758 9.428016 3.144056 1.079462 11.692225 12.014356 12.501277 13.110129 13.564839 13.830697 4.098431 5.170668 4.678716 5.001449 6.372394 6.386962 6.398308 7.150523 6.971438 9.673357 9.369105 4.173782 0.000000 5.263255 4.885416 6.448036 7.006415 2.651269 8.666557 9.637408 10.395614 6.346675 7.209352 7.414211 7.048820 4.980795 7.064490 4.270928 4.785951 3.222880 3.887385 2.962869 9.192281 10.580928 2.149360 1.083386 3.401240 2.155137 3.882275 3.388795 8.256352 7.214220 7.690878 8.011859 6.264352 7.420967 7.839182 6.098018 5.652938 3.127526 4.244926 8.795663 11.533666 0.000000 6.237316 4.889265 8.292305 8.424714 2.599624 9.385090 10.325567 11.398116 7.614201 9.442255 7.954964 9.152127 6.136738 9.885244 5.300445 5.835367 3.993246 4.693821 3.600499 10.118953 11.447106 2.143372 3.399701 1.083243 3.881326 2.159492 3.389694 10.287842 7.496951 7.815618 10.100290 8.685801 10.201124 10.807787 9.184673 6.727901 3.619131 4.873823 9.784501 12.410377 4.285238 0.000000 6.560457 2.869485 8.299556 9.241857 4.562389 10.548222 11.652977 12.118898 8.405418 9.137856 9.346351 9.234850 7.104039 8.783221 6.104394 7.138174 5.028936 6.258748 5.122159 10.876904 12.498220 3.389473 2.151789 3.880863 1.082658 3.409425 2.155579 10.146284 8.945311 9.725936 10.234480 8.495583 8.906260 9.583847 7.815817 8.070287 4.425699 6.634018 10.292391 13.502337 2.489530 4.963979 0.000000 7.377681 2.869775 9.815508 10.370718 4.536732 11.158534 12.240368 13.002776 9.411798 11.000158 9.792437 10.938587 7.968752 11.193914 6.875798 7.890154 5.564225 6.797013 5.523338 11.683978 13.252546 3.388944 3.881555 2.154229 3.409764 1.082595 2.153896 11.873071 9.186188 9.835048 11.953735 10.423635 11.343591 12.148539 10.420073 8.866236 4.795625 7.059155 11.162987 14.271507 4.964864 2.495989 4.301207 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4234382 0.0638939 0.0625593 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= 1.48D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.51D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97514910849 -2044.97514911 1 2.038184107916e+03 -1.018623266683e+04 3.413898906090e+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. PT913.500S Wed Jul 7 02:48:51 2021 GINC-CIBELES16 PAULAPLA 07-Jul-2021 0 Wavefunction difenoconazole_RR CONF70 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9751491 RMSD=5.395e-09 Dipole=-0.7976364,-1.167073,-1.0494166 Quadrupole=-12.1454487,9.8532948,2.292154,-21.4458628,-5.3235797,0.4871979 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0995572206 0.603168533 1.8709910044 0 -7.3638210103 -2.2193744287 1.227611943 0 2.7840338446 -0.2549181258 0.7047780167 0 3.3179074707 0.3874606385 -1.4138478424 0 -2.927605089 -0.2723076338 -2.1554645453 0 3.9550285346 2.3246034036 0.6409418386 0 5.0176725577 2.6841828505 -0.1287208892 0 5.6690264607 2.3336831792 2.0054352912 0 2.423954195 0.6414627819 -0.3435235325 0 3.9364328793 -1.0333210785 0.2897365215 0 2.6326353348 2.1089659532 0.0829670093 0 3.8456659775 -0.9338790395 -1.2244535287 0 0.9678514154 0.4003313133 -0.7611200858 0 3.8398233143 -2.426752001 0.8680074895 0 -0.1103936784 0.3563077172 0.1304903666 0 0.6703315889 0.2209375611 -2.117623547 0 -1.416654282 0.1245924517 -0.2914376668 0 -0.6202125702 -0.0164233159 -2.5686453705 0 -1.6631606507 -0.0708359179 -1.6478838971 0 4.3658222632 2.114854307 1.9053880096 0 6.0176740118 2.6793430218 0.7344186911 0 -3.9387602064 -0.72758245 -1.3156440597 0 -3.8653176482 -1.9969081922 -0.748009383 0 -5.0470148048 0.0870488311 -1.1208380028 0 -4.9179102813 -2.4568842535 0.0375280503 0 -6.107479715 -0.3716890815 -0.3410060304 0 -6.0265458189 -1.6366177057 0.2311575088 0 4.8406479663 -0.5252550732 0.6429945589 0 1.8975207663 2.3904438729 0.8334536188 0 2.5141755357 2.7512910167 -0.7887533286 0 4.8099325347 -0.9872113083 -1.7283009901 0 3.1600890935 -1.6837975826 -1.6369166814 0 3.8439003925 -2.3895549693 1.9600059332 0 4.6983428017 -3.0225086732 0.5439844369 0 2.921990869 -2.9187933561 0.5353701703 0 1.4823321858 0.2593048352 -2.8316272036 0 -2.2238407072 0.1006541757 0.4276225918 0 -0.8284089748 -0.1615436898 -3.6216424829 0 3.6949121018 1.8112928232 2.6932655266 0 7.0242792661 2.9371860751 0.4420133408 0 -2.992619946 -2.6160326432 -0.9177436779 0 -5.0775892911 1.0694053798 -1.5763112029 0 -4.8761484471 -3.4417691454 0.4851955878 0 -6.9783384598 0.2511553822 -0.1807531522 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 CONF70 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 2689.2300380221 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 -0.0515402953 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.005167 0.000000 3.050046 10.349464 0.000000 4.603746 11.308060 2.277333 0.000000 5.112975 5.909001 6.387809 6.323900 0.000000 4.397842 12.210990 2.833590 2.894928 7.869846 0.000000 5.702397 13.386034 3.784465 3.132999 8.716419 1.360474 0.000000 5.833673 13.827164 4.088490 4.583344 9.899816 2.190825 2.258702 0.000000 3.210664 10.317626 1.425515 1.417485 5.723399 2.479178 3.308507 4.348760 0.000000 4.460950 11.400968 1.451273 2.302910 7.326197 3.376292 3.894101 4.157189 2.343824 0.000000 3.446874 10.953259 2.448983 2.381939 6.449598 1.451399 2.462537 3.600841 1.542403 3.408315 0.000000 5.096825 11.546329 2.304340 1.435388 6.868891 3.756244 3.957853 4.943055 2.297608 1.520164 3.526996 0.000000 2.779044 8.957381 2.424196 2.439054 4.191804 3.819925 4.692223 5.787290 1.533873 3.460077 2.530498 3.205715 0.000000 4.916908 11.211332 2.420371 3.660472 7.718880 4.758173 5.338769 5.225081 3.589768 1.511747 4.758816 2.570427 4.346801 0.000000 1.770413 7.774961 3.013489 3.760213 3.682041 4.545592 5.637664 6.389611 2.594017 4.281732 3.255500 4.376170 1.399828 4.888105 0.000000 4.047336 9.038436 3.558107 2.744574 3.631786 4.777481 5.377981 6.815443 2.529716 4.246877 3.501126 3.494868 1.400286 5.096070 2.383668 0.000000 2.684032 6.570425 4.333850 4.872882 2.432097 5.879146 6.926654 7.769336 3.875583 5.507637 4.524894 5.448201 2.445915 5.956864 1.392132 2.774842 0.000000 4.540081 8.046168 4.728750 4.123769 2.358019 6.059265 6.710608 8.124023 3.827654 5.474253 4.704184 4.753172 2.441880 6.124719 2.772035 1.387539 2.416584 0.000000 3.992986 6.736633 5.034525 5.007579 1.377334 6.522339 7.384546 8.537530 4.348935 6.003016 5.118715 5.592075 2.816127 6.493295 2.399198 2.398119 1.392445 1.392301 0.000000 4.526300 12.523157 3.091818 3.885787 8.682347 1.345946 2.210575 1.325231 3.316525 3.564507 2.514993 4.400142 4.647156 4.688179 5.126330 5.781712 6.498017 7.029926 7.331549 0.000000 6.373884 14.258509 4.366600 4.142042 9.853004 2.095014 1.320998 1.362541 4.269630 4.279390 3.494024 4.648674 5.738575 5.552755 6.581370 6.540029 7.927696 7.889165 8.499063 2.102006 0.000000 5.313525 4.519362 7.035729 7.342492 1.391046 8.686539 9.657464 10.616519 6.580535 8.042971 7.292829 7.787693 5.065030 8.256020 4.233499 4.773530 2.852406 3.617806 2.391663 9.349898 10.721030 0.000000 5.416622 4.023940 7.025596 7.597847 2.415467 9.042260 10.060002 10.827705 6.832243 7.929232 7.731243 7.798481 5.395040 7.884508 4.517615 5.231328 3.271876 4.215180 3.060886 9.575948 11.033515 1.392405 0.000000 5.975335 4.025220 8.048300 8.375442 2.385684 9.441785 10.441615 11.386593 7.531731 9.162275 8.032081 8.951693 6.033752 9.447253 5.099858 5.805132 3.724088 4.658694 3.428290 10.093143 11.514743 1.389173 2.424518 0.000000 6.156337 2.730419 8.038272 8.833203 3.680069 10.097315 11.188119 11.785815 7.977965 8.971596 8.823820 8.984009 6.591184 8.797073 5.570898 6.560782 4.362457 5.587325 4.373469 10.515578 12.101797 2.404224 1.391617 2.798227 0.000000 6.661125 2.729999 8.953564 9.516576 3.662477 10.463665 11.539169 12.308977 8.591382 10.085424 9.095219 10.008079 7.129714 10.229068 6.059483 7.031806 4.717266 5.932849 4.642242 10.996328 12.549290 2.404147 2.798978 1.393974 2.430309 0.000000 6.725685 1.766588 8.930830 9.701636 4.142552 10.746675 11.864805 12.477891 8.771024 9.981400 9.435718 10.003660 7.352236 9.918424 6.243616 7.335902 4.962466 6.300188 5.002159 11.174878 12.804063 2.752778 2.399893 2.399666 1.392624 1.390671 0.000000 5.025859 12.335351 2.075226 2.717055 8.260818 2.984295 3.305658 3.273528 2.859171 1.095686 3.482538 2.155070 4.222180 2.160549 5.054961 5.056615 6.359976 6.355670 6.910438 2.964671 3.415142 8.997511 8.938372 10.062400 9.966305 10.993332 10.931635 0.000000 2.739254 10.352692 2.792920 3.328634 6.269427 2.067543 3.278324 3.949812 2.172865 4.021810 1.087591 4.368223 2.714314 5.194142 2.943397 3.862850 4.169319 4.868908 4.989327 2.705089 4.131457 6.957218 7.413514 7.573075 8.401202 8.549197 8.909030 4.147237 0.000000 4.185577 11.240465 3.367603 2.573795 6.373619 2.074162 2.589912 4.234970 2.158181 4.184405 1.089271 3.942484 2.814053 5.595921 3.670057 3.401227 4.753766 4.544518 5.113966 3.330472 3.820959 7.349868 7.952672 8.023719 9.112833 9.180764 9.655977 4.265927 1.772577 0.000000 6.137740 12.587928 3.249676 2.052984 7.782226 4.160804 4.010106 5.070224 3.203604 2.199455 4.196144 1.089273 4.197892 3.123173 5.428606 4.329837 6.486221 5.579882 6.538130 4.798306 4.579001 8.762267 8.788653 9.933904 9.995450 11.022402 11.031340 2.416069 5.143276 4.486608 0.000000 5.186761 10.919938 2.768871 2.089205 6.270663 4.678445 4.980414 5.975085 2.760724 2.176654 4.197769 1.096594 3.149050 2.699753 4.240497 3.171433 5.101683 4.235438 5.085814 5.332117 5.729400 7.170162 7.088338 8.411824 8.285862 9.449277 9.374763 3.060146 4.929123 4.561425 1.793200 0.000000 4.794207 11.232915 2.693620 4.401292 8.202019 4.896485 5.611001 5.063806 4.063196 2.153540 5.022662 3.501397 4.843516 1.092639 5.150081 5.789065 6.250070 6.787396 6.980046 4.534875 5.649875 8.605919 8.180438 9.730033 8.970495 10.411359 10.048957 2.490710 5.282604 5.979310 4.062437 3.728746 0.000000 6.004607 12.108186 3.368975 4.167325 8.544338 5.399400 5.755070 5.636209 4.402863 2.145231 5.550830 2.866497 5.228355 1.094062 5.891632 5.816268 6.927869 6.856533 7.347475 5.325081 5.855597 9.128223 8.721089 10.364023 9.646178 11.161355 10.818585 2.503264 6.101512 6.315342 3.052568 2.985750 1.770824 0.000000 4.706828 10.332778 2.672819 3.858434 6.961483 5.345234 6.018824 6.107029 3.700800 2.155095 5.056358 2.808922 4.064005 1.093238 4.481693 4.686817 5.363735 5.532257 5.822463 5.412874 6.400157 7.436233 6.968823 8.676587 7.869260 9.422691 9.045044 3.069504 5.415385 5.836906 3.524137 2.510127 1.777526 1.779398 0.000000 4.913749 10.043690 3.803290 2.322899 4.493034 4.736921 5.067975 6.725223 2.687630 4.175692 3.638585 3.097102 2.138125 5.143925 3.364569 1.081951 3.856790 2.136792 3.377035 5.847811 6.256404 5.714927 6.166792 6.751951 7.521492 8.012902 8.328170 4.895591 4.259924 3.383494 3.720760 2.831581 5.962651 5.701559 4.848670 0.000000 2.781009 5.695780 5.028126 5.846729 2.703095 6.570379 7.708674 8.353039 4.742271 6.265292 5.266637 6.374835 3.419037 6.584052 2.149489 3.856032 1.081282 3.400434 2.156733 7.047301 8.640968 2.581841 2.911413 3.219973 3.735129 3.987048 4.185365 7.095431 4.732172 5.563654 7.436762 6.036000 6.735490 7.595019 5.967265 4.937975 0.000000 5.622715 8.394138 5.637054 4.729451 2.562922 6.872542 7.380740 8.950242 4.687083 6.225962 5.555013 5.309425 3.424156 6.861524 3.855155 2.157449 3.393843 1.083148 2.144939 7.918970 8.597369 3.913095 4.566086 4.910444 5.948289 6.218949 6.636305 7.103353 5.813021 5.261439 6.004778 4.707920 7.612444 7.488829 6.240888 2.478056 4.290982 0.000000 3.881015 11.861281 3.008822 4.363234 8.468135 2.131474 3.236547 2.154792 3.493698 3.731905 2.833849 4.786149 4.621737 4.616664 4.813019 5.901014 6.154797 7.046173 7.148212 1.078435 3.160034 8.988337 9.137934 9.692352 9.972512 10.490906 10.604565 3.312971 2.650459 3.795022 5.350247 5.590364 4.266965 5.384414 5.256200 6.150497 6.564378 8.014398 0.000000 7.445898 15.304402 5.313968 4.866468 10.774402 3.136101 2.101480 2.155276 5.201000 5.032187 4.483458 5.278810 6.675588 6.252524 7.593519 7.369016 8.927373 8.730758 9.428016 3.144056 1.079462 11.692225 12.014356 12.501277 13.110129 13.564839 13.830697 4.098431 5.170668 4.678716 5.001449 6.372394 6.386962 6.398308 7.150523 6.971438 9.673357 9.369105 4.173782 0.000000 5.263255 4.885416 6.448036 7.006415 2.651269 8.666557 9.637408 10.395614 6.346675 7.209352 7.414211 7.048820 4.980795 7.064490 4.270928 4.785951 3.222880 3.887385 2.962869 9.192281 10.580928 2.149360 1.083386 3.401240 2.155137 3.882275 3.388795 8.256352 7.214220 7.690878 8.011859 6.264352 7.420967 7.839182 6.098018 5.652938 3.127526 4.244926 8.795663 11.533666 0.000000 6.237316 4.889265 8.292305 8.424714 2.599624 9.385090 10.325567 11.398116 7.614201 9.442255 7.954964 9.152127 6.136738 9.885244 5.300445 5.835367 3.993246 4.693821 3.600499 10.118953 11.447106 2.143372 3.399701 1.083243 3.881326 2.159492 3.389694 10.287842 7.496951 7.815618 10.100290 8.685801 10.201124 10.807787 9.184673 6.727901 3.619131 4.873823 9.784501 12.410377 4.285238 0.000000 6.560457 2.869485 8.299556 9.241857 4.562389 10.548222 11.652977 12.118898 8.405418 9.137856 9.346351 9.234850 7.104039 8.783221 6.104394 7.138174 5.028936 6.258748 5.122159 10.876904 12.498220 3.389473 2.151789 3.880863 1.082658 3.409425 2.155579 10.146284 8.945311 9.725936 10.234480 8.495583 8.906260 9.583847 7.815817 8.070287 4.425699 6.634018 10.292391 13.502337 2.489530 4.963979 0.000000 7.377681 2.869775 9.815508 10.370718 4.536732 11.158534 12.240368 13.002776 9.411798 11.000158 9.792437 10.938587 7.968752 11.193914 6.875798 7.890154 5.564225 6.797013 5.523338 11.683978 13.252546 3.388944 3.881555 2.154229 3.409764 1.082595 2.153896 11.873071 9.186188 9.835048 11.953735 10.423635 11.343591 12.148539 10.420073 8.866236 4.795625 7.059155 11.162987 14.271507 4.964864 2.495989 4.301207 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4234382 0.0638939 0.0625593 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= 1.48D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.51D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97514910849 -2044.97514911 1 2.038184107916e+03 -1.018623266683e+04 3.413898906090e+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 4.6930 264.19 0.0357 0.000 103 107 0.13724 105 106 0.65829 -2044.80268559 2 Singlet-A 4.9703 249.45 0.2239 0.000 101 107 0.11778 103 106 -0.14862 103 109 -0.10198 104 106 -0.16022 105 107 0.56850 105 108 -0.26264 3 Singlet-A 5.0510 245.46 0.1398 0.000 101 107 -0.14993 103 107 -0.10677 103 109 0.12520 104 106 0.22320 104 109 -0.11134 105 107 0.37851 105 108 0.45703 4 Singlet-A 5.2395 236.63 0.0272 0.000 104 106 0.54236 105 108 -0.35773 105 109 -0.15272 5 Singlet-A 5.3640 231.14 0.0508 0.000 103 106 0.18297 104 106 0.14082 104 107 -0.25089 105 109 0.59066 6 Singlet-A 5.5005 225.40 0.0144 0.000 101 107 -0.11285 103 106 -0.16713 103 107 0.20970 103 108 0.15735 104 107 -0.33167 104 108 0.44346 105 106 -0.16789 105 108 0.15708 7 Singlet-A 5.5875 221.90 0.2316 0.000 103 106 0.53291 103 107 0.21815 103 108 0.10987 104 106 -0.22909 104 107 0.11885 104 108 0.12675 104 109 -0.13239 8 Singlet-A 5.6546 219.26 0.0151 0.000 101 106 0.12546 103 106 -0.17529 103 107 0.10455 104 107 0.38010 104 108 0.22216 105 109 0.18686 105 110 0.34436 105 111 -0.16650 105 112 0.14134 9 Singlet-A 5.6789 218.32 0.0147 0.000 100 106 0.20635 102 106 0.58699 102 108 -0.21889 104 107 0.10464 10 Singlet-A 5.6999 217.52 0.0040 0.000 101 106 -0.15751 103 107 0.10177 104 107 -0.24991 104 108 -0.24090 104 109 -0.23418 104 112 -0.10419 105 109 -0.11697 105 110 0.34937 105 111 -0.16633 105 112 0.24385 PT36825.100S Wed Jul 7 03:28:58 2021 GINC-CIBELES16 PAULAPLA 07-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF70 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9751491 RMSD=4.839e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0995572206 0.603168533 1.8709910044 0 -7.3638210103 -2.2193744287 1.227611943 0 2.7840338446 -0.2549181258 0.7047780167 0 3.3179074707 0.3874606385 -1.4138478424 0 -2.927605089 -0.2723076338 -2.1554645453 0 3.9550285346 2.3246034036 0.6409418386 0 5.0176725577 2.6841828505 -0.1287208892 0 5.6690264607 2.3336831792 2.0054352912 0 2.423954195 0.6414627819 -0.3435235325 0 3.9364328793 -1.0333210785 0.2897365215 0 2.6326353348 2.1089659532 0.0829670093 0 3.8456659775 -0.9338790395 -1.2244535287 0 0.9678514154 0.4003313133 -0.7611200858 0 3.8398233143 -2.426752001 0.8680074895 0 -0.1103936784 0.3563077172 0.1304903666 0 0.6703315889 0.2209375611 -2.117623547 0 -1.416654282 0.1245924517 -0.2914376668 0 -0.6202125702 -0.0164233159 -2.5686453705 0 -1.6631606507 -0.0708359179 -1.6478838971 0 4.3658222632 2.114854307 1.9053880096 0 6.0176740118 2.6793430218 0.7344186911 0 -3.9387602064 -0.72758245 -1.3156440597 0 -3.8653176482 -1.9969081922 -0.748009383 0 -5.0470148048 0.0870488311 -1.1208380028 0 -4.9179102813 -2.4568842535 0.0375280503 0 -6.107479715 -0.3716890815 -0.3410060304 0 -6.0265458189 -1.6366177057 0.2311575088 0 4.8406479663 -0.5252550732 0.6429945589 0 1.8975207663 2.3904438729 0.8334536188 0 2.5141755357 2.7512910167 -0.7887533286 0 4.8099325347 -0.9872113083 -1.7283009901 0 3.1600890935 -1.6837975826 -1.6369166814 0 3.8439003925 -2.3895549693 1.9600059332 0 4.6983428017 -3.0225086732 0.5439844369 0 2.921990869 -2.9187933561 0.5353701703 0 1.4823321858 0.2593048352 -2.8316272036 0 -2.2238407072 0.1006541757 0.4276225918 0 -0.8284089748 -0.1615436898 -3.6216424829 0 3.6949121018 1.8112928232 2.6932655266 0 7.0242792661 2.9371860751 0.4420133408 0 -2.992619946 -2.6160326432 -0.9177436779 0 -5.0775892911 1.0694053798 -1.5763112029 0 -4.8761484471 -3.4417691454 0.4851955878 0 -6.9783384598 0.2511553822 -0.1807531522 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 CONF70 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 2689.2300380221 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 -0.0515402953 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.005167 0.000000 3.050046 10.349464 0.000000 4.603746 11.308060 2.277333 0.000000 5.112975 5.909001 6.387809 6.323900 0.000000 4.397842 12.210990 2.833590 2.894928 7.869846 0.000000 5.702397 13.386034 3.784465 3.132999 8.716419 1.360474 0.000000 5.833673 13.827164 4.088490 4.583344 9.899816 2.190825 2.258702 0.000000 3.210664 10.317626 1.425515 1.417485 5.723399 2.479178 3.308507 4.348760 0.000000 4.460950 11.400968 1.451273 2.302910 7.326197 3.376292 3.894101 4.157189 2.343824 0.000000 3.446874 10.953259 2.448983 2.381939 6.449598 1.451399 2.462537 3.600841 1.542403 3.408315 0.000000 5.096825 11.546329 2.304340 1.435388 6.868891 3.756244 3.957853 4.943055 2.297608 1.520164 3.526996 0.000000 2.779044 8.957381 2.424196 2.439054 4.191804 3.819925 4.692223 5.787290 1.533873 3.460077 2.530498 3.205715 0.000000 4.916908 11.211332 2.420371 3.660472 7.718880 4.758173 5.338769 5.225081 3.589768 1.511747 4.758816 2.570427 4.346801 0.000000 1.770413 7.774961 3.013489 3.760213 3.682041 4.545592 5.637664 6.389611 2.594017 4.281732 3.255500 4.376170 1.399828 4.888105 0.000000 4.047336 9.038436 3.558107 2.744574 3.631786 4.777481 5.377981 6.815443 2.529716 4.246877 3.501126 3.494868 1.400286 5.096070 2.383668 0.000000 2.684032 6.570425 4.333850 4.872882 2.432097 5.879146 6.926654 7.769336 3.875583 5.507637 4.524894 5.448201 2.445915 5.956864 1.392132 2.774842 0.000000 4.540081 8.046168 4.728750 4.123769 2.358019 6.059265 6.710608 8.124023 3.827654 5.474253 4.704184 4.753172 2.441880 6.124719 2.772035 1.387539 2.416584 0.000000 3.992986 6.736633 5.034525 5.007579 1.377334 6.522339 7.384546 8.537530 4.348935 6.003016 5.118715 5.592075 2.816127 6.493295 2.399198 2.398119 1.392445 1.392301 0.000000 4.526300 12.523157 3.091818 3.885787 8.682347 1.345946 2.210575 1.325231 3.316525 3.564507 2.514993 4.400142 4.647156 4.688179 5.126330 5.781712 6.498017 7.029926 7.331549 0.000000 6.373884 14.258509 4.366600 4.142042 9.853004 2.095014 1.320998 1.362541 4.269630 4.279390 3.494024 4.648674 5.738575 5.552755 6.581370 6.540029 7.927696 7.889165 8.499063 2.102006 0.000000 5.313525 4.519362 7.035729 7.342492 1.391046 8.686539 9.657464 10.616519 6.580535 8.042971 7.292829 7.787693 5.065030 8.256020 4.233499 4.773530 2.852406 3.617806 2.391663 9.349898 10.721030 0.000000 5.416622 4.023940 7.025596 7.597847 2.415467 9.042260 10.060002 10.827705 6.832243 7.929232 7.731243 7.798481 5.395040 7.884508 4.517615 5.231328 3.271876 4.215180 3.060886 9.575948 11.033515 1.392405 0.000000 5.975335 4.025220 8.048300 8.375442 2.385684 9.441785 10.441615 11.386593 7.531731 9.162275 8.032081 8.951693 6.033752 9.447253 5.099858 5.805132 3.724088 4.658694 3.428290 10.093143 11.514743 1.389173 2.424518 0.000000 6.156337 2.730419 8.038272 8.833203 3.680069 10.097315 11.188119 11.785815 7.977965 8.971596 8.823820 8.984009 6.591184 8.797073 5.570898 6.560782 4.362457 5.587325 4.373469 10.515578 12.101797 2.404224 1.391617 2.798227 0.000000 6.661125 2.729999 8.953564 9.516576 3.662477 10.463665 11.539169 12.308977 8.591382 10.085424 9.095219 10.008079 7.129714 10.229068 6.059483 7.031806 4.717266 5.932849 4.642242 10.996328 12.549290 2.404147 2.798978 1.393974 2.430309 0.000000 6.725685 1.766588 8.930830 9.701636 4.142552 10.746675 11.864805 12.477891 8.771024 9.981400 9.435718 10.003660 7.352236 9.918424 6.243616 7.335902 4.962466 6.300188 5.002159 11.174878 12.804063 2.752778 2.399893 2.399666 1.392624 1.390671 0.000000 5.025859 12.335351 2.075226 2.717055 8.260818 2.984295 3.305658 3.273528 2.859171 1.095686 3.482538 2.155070 4.222180 2.160549 5.054961 5.056615 6.359976 6.355670 6.910438 2.964671 3.415142 8.997511 8.938372 10.062400 9.966305 10.993332 10.931635 0.000000 2.739254 10.352692 2.792920 3.328634 6.269427 2.067543 3.278324 3.949812 2.172865 4.021810 1.087591 4.368223 2.714314 5.194142 2.943397 3.862850 4.169319 4.868908 4.989327 2.705089 4.131457 6.957218 7.413514 7.573075 8.401202 8.549197 8.909030 4.147237 0.000000 4.185577 11.240465 3.367603 2.573795 6.373619 2.074162 2.589912 4.234970 2.158181 4.184405 1.089271 3.942484 2.814053 5.595921 3.670057 3.401227 4.753766 4.544518 5.113966 3.330472 3.820959 7.349868 7.952672 8.023719 9.112833 9.180764 9.655977 4.265927 1.772577 0.000000 6.137740 12.587928 3.249676 2.052984 7.782226 4.160804 4.010106 5.070224 3.203604 2.199455 4.196144 1.089273 4.197892 3.123173 5.428606 4.329837 6.486221 5.579882 6.538130 4.798306 4.579001 8.762267 8.788653 9.933904 9.995450 11.022402 11.031340 2.416069 5.143276 4.486608 0.000000 5.186761 10.919938 2.768871 2.089205 6.270663 4.678445 4.980414 5.975085 2.760724 2.176654 4.197769 1.096594 3.149050 2.699753 4.240497 3.171433 5.101683 4.235438 5.085814 5.332117 5.729400 7.170162 7.088338 8.411824 8.285862 9.449277 9.374763 3.060146 4.929123 4.561425 1.793200 0.000000 4.794207 11.232915 2.693620 4.401292 8.202019 4.896485 5.611001 5.063806 4.063196 2.153540 5.022662 3.501397 4.843516 1.092639 5.150081 5.789065 6.250070 6.787396 6.980046 4.534875 5.649875 8.605919 8.180438 9.730033 8.970495 10.411359 10.048957 2.490710 5.282604 5.979310 4.062437 3.728746 0.000000 6.004607 12.108186 3.368975 4.167325 8.544338 5.399400 5.755070 5.636209 4.402863 2.145231 5.550830 2.866497 5.228355 1.094062 5.891632 5.816268 6.927869 6.856533 7.347475 5.325081 5.855597 9.128223 8.721089 10.364023 9.646178 11.161355 10.818585 2.503264 6.101512 6.315342 3.052568 2.985750 1.770824 0.000000 4.706828 10.332778 2.672819 3.858434 6.961483 5.345234 6.018824 6.107029 3.700800 2.155095 5.056358 2.808922 4.064005 1.093238 4.481693 4.686817 5.363735 5.532257 5.822463 5.412874 6.400157 7.436233 6.968823 8.676587 7.869260 9.422691 9.045044 3.069504 5.415385 5.836906 3.524137 2.510127 1.777526 1.779398 0.000000 4.913749 10.043690 3.803290 2.322899 4.493034 4.736921 5.067975 6.725223 2.687630 4.175692 3.638585 3.097102 2.138125 5.143925 3.364569 1.081951 3.856790 2.136792 3.377035 5.847811 6.256404 5.714927 6.166792 6.751951 7.521492 8.012902 8.328170 4.895591 4.259924 3.383494 3.720760 2.831581 5.962651 5.701559 4.848670 0.000000 2.781009 5.695780 5.028126 5.846729 2.703095 6.570379 7.708674 8.353039 4.742271 6.265292 5.266637 6.374835 3.419037 6.584052 2.149489 3.856032 1.081282 3.400434 2.156733 7.047301 8.640968 2.581841 2.911413 3.219973 3.735129 3.987048 4.185365 7.095431 4.732172 5.563654 7.436762 6.036000 6.735490 7.595019 5.967265 4.937975 0.000000 5.622715 8.394138 5.637054 4.729451 2.562922 6.872542 7.380740 8.950242 4.687083 6.225962 5.555013 5.309425 3.424156 6.861524 3.855155 2.157449 3.393843 1.083148 2.144939 7.918970 8.597369 3.913095 4.566086 4.910444 5.948289 6.218949 6.636305 7.103353 5.813021 5.261439 6.004778 4.707920 7.612444 7.488829 6.240888 2.478056 4.290982 0.000000 3.881015 11.861281 3.008822 4.363234 8.468135 2.131474 3.236547 2.154792 3.493698 3.731905 2.833849 4.786149 4.621737 4.616664 4.813019 5.901014 6.154797 7.046173 7.148212 1.078435 3.160034 8.988337 9.137934 9.692352 9.972512 10.490906 10.604565 3.312971 2.650459 3.795022 5.350247 5.590364 4.266965 5.384414 5.256200 6.150497 6.564378 8.014398 0.000000 7.445898 15.304402 5.313968 4.866468 10.774402 3.136101 2.101480 2.155276 5.201000 5.032187 4.483458 5.278810 6.675588 6.252524 7.593519 7.369016 8.927373 8.730758 9.428016 3.144056 1.079462 11.692225 12.014356 12.501277 13.110129 13.564839 13.830697 4.098431 5.170668 4.678716 5.001449 6.372394 6.386962 6.398308 7.150523 6.971438 9.673357 9.369105 4.173782 0.000000 5.263255 4.885416 6.448036 7.006415 2.651269 8.666557 9.637408 10.395614 6.346675 7.209352 7.414211 7.048820 4.980795 7.064490 4.270928 4.785951 3.222880 3.887385 2.962869 9.192281 10.580928 2.149360 1.083386 3.401240 2.155137 3.882275 3.388795 8.256352 7.214220 7.690878 8.011859 6.264352 7.420967 7.839182 6.098018 5.652938 3.127526 4.244926 8.795663 11.533666 0.000000 6.237316 4.889265 8.292305 8.424714 2.599624 9.385090 10.325567 11.398116 7.614201 9.442255 7.954964 9.152127 6.136738 9.885244 5.300445 5.835367 3.993246 4.693821 3.600499 10.118953 11.447106 2.143372 3.399701 1.083243 3.881326 2.159492 3.389694 10.287842 7.496951 7.815618 10.100290 8.685801 10.201124 10.807787 9.184673 6.727901 3.619131 4.873823 9.784501 12.410377 4.285238 0.000000 6.560457 2.869485 8.299556 9.241857 4.562389 10.548222 11.652977 12.118898 8.405418 9.137856 9.346351 9.234850 7.104039 8.783221 6.104394 7.138174 5.028936 6.258748 5.122159 10.876904 12.498220 3.389473 2.151789 3.880863 1.082658 3.409425 2.155579 10.146284 8.945311 9.725936 10.234480 8.495583 8.906260 9.583847 7.815817 8.070287 4.425699 6.634018 10.292391 13.502337 2.489530 4.963979 0.000000 7.377681 2.869775 9.815508 10.370718 4.536732 11.158534 12.240368 13.002776 9.411798 11.000158 9.792437 10.938587 7.968752 11.193914 6.875798 7.890154 5.564225 6.797013 5.523338 11.683978 13.252546 3.388944 3.881555 2.154229 3.409764 1.082595 2.153896 11.873071 9.186188 9.835048 11.953735 10.423635 11.343591 12.148539 10.420073 8.866236 4.795625 7.059155 11.162987 14.271507 4.964864 2.495989 4.301207 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4234382 0.0638939 0.0625593 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= 1.13D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.64D-07 NBFU= 1217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1325 1325 1325 1325 1325 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.98002678477 -2045.06324550580 -0.083218721031 -2045.06316050621 0.000084999592 -2045.06378709863 -0.000626592422 -2045.06384010801 -0.000053009375 -2045.06384701403 -0.000006906027 -2045.06384761712 -0.000000603086 -2045.06384765609 -0.000000038971 -2045.06384766242 -0.000000006336 -2045.06384766254 -0.000000000117 -2045.06384766290 -0.000000000355 -2045.06384766289 0.000000000004 -2045.06384766 12 2.037765879021e+03 -1.018637180786e+04 3.414367577461e+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. PT30270.100S Wed Jul 7 04:00:41 2021 GINC-CIBELES16 PAULAPLA 07-Jul-2021 0 Single Point difenoconazole_RR CONF70 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0638477 RMSD=4.587e-09 Dipole=-0.8028684,-1.1266311,-1.0710214 Quadrupole=-12.4443307,9.7597306,2.6846002,-21.1070666,-4.8219067,0.4460616 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0995572206 0.603168533 1.8709910044 0 -7.3638210103 -2.2193744287 1.227611943 0 2.7840338446 -0.2549181258 0.7047780167 0 3.3179074707 0.3874606385 -1.4138478424 0 -2.927605089 -0.2723076338 -2.1554645453 0 3.9550285346 2.3246034036 0.6409418386 0 5.0176725577 2.6841828505 -0.1287208892 0 5.6690264607 2.3336831792 2.0054352912 0 2.423954195 0.6414627819 -0.3435235325 0 3.9364328793 -1.0333210785 0.2897365215 0 2.6326353348 2.1089659532 0.0829670093 0 3.8456659775 -0.9338790395 -1.2244535287 0 0.9678514154 0.4003313133 -0.7611200858 0 3.8398233143 -2.426752001 0.8680074895 0 -0.1103936784 0.3563077172 0.1304903666 0 0.6703315889 0.2209375611 -2.117623547 0 -1.416654282 0.1245924517 -0.2914376668 0 -0.6202125702 -0.0164233159 -2.5686453705 0 -1.6631606507 -0.0708359179 -1.6478838971 0 4.3658222632 2.114854307 1.9053880096 0 6.0176740118 2.6793430218 0.7344186911 0 -3.9387602064 -0.72758245 -1.3156440597 0 -3.8653176482 -1.9969081922 -0.748009383 0 -5.0470148048 0.0870488311 -1.1208380028 0 -4.9179102813 -2.4568842535 0.0375280503 0 -6.107479715 -0.3716890815 -0.3410060304 0 -6.0265458189 -1.6366177057 0.2311575088 0 4.8406479663 -0.5252550732 0.6429945589 0 1.8975207663 2.3904438729 0.8334536188 0 2.5141755357 2.7512910167 -0.7887533286 0 4.8099325347 -0.9872113083 -1.7283009901 0 3.1600890935 -1.6837975826 -1.6369166814 0 3.8439003925 -2.3895549693 1.9600059332 0 4.6983428017 -3.0225086732 0.5439844369 0 2.921990869 -2.9187933561 0.5353701703 0 1.4823321858 0.2593048352 -2.8316272036 0 -2.2238407072 0.1006541757 0.4276225918 0 -0.8284089748 -0.1615436898 -3.6216424829 0 3.6949121018 1.8112928232 2.6932655266 0 7.0242792661 2.9371860751 0.4420133408 0 -2.992619946 -2.6160326432 -0.9177436779 0 -5.0775892911 1.0694053798 -1.5763112029 0 -4.8761484471 -3.4417691454 0.4851955878 0 -6.9783384598 0.2511553822 -0.1807531522