Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization difenoconazole_RS CONF16 octanol EM64L-G16RevC.01 20-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-2557186/Gau-7122.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557186/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CONF16 #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_RS CONF16 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 1.7349 1.7329 1.3993 1.4319 1.3916 1.4153 1.3656 1.3666 1.3344 1.4385 1.3359 1.3086 1.3104 1.3484 1.5391 1.5291 1.5279 1.5131 1.0933 1.0883 1.0897 1.0898 1.0956 1.393 1.3928 1.0909 1.091 1.0919 1.3865 1.3825 1.0801 1.3834 1.0819 1.3856 1.0824 1.0791 1.079 1.3881 1.3898 1.3849 1.0824 1.3865 1.0831 1.3862 1.0814 1.3851 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.3097 105.4586 118.7936 121.8482 109.8172 127.7627 102.6364 102.5052 105.9723 109.5983 110.2255 107.8007 112.7884 110.3183 102.5214 109.7419 109.015 113.9034 111.1478 110.1804 111.8077 107.709 109.6208 109.9528 109.7166 107.9376 102.8345 108.7562 111.1505 113.6333 111.8968 108.4681 123.2098 119.5249 116.9998 111.2127 110.0821 111.5233 107.5138 108.2577 108.109 121.8136 116.1748 121.9583 122.2499 119.3046 118.4397 119.1711 120.743 120.0804 119.0269 119.9409 121.0259 117.8535 121.5697 120.5645 110.1379 123.0924 126.7672 114.8968 121.8369 123.2648 116.7208 122.8608 120.3834 119.9603 120.0662 119.9734 119.5764 121.6621 118.7613 119.5438 119.6925 120.7619 119.8353 119.4827 120.6809 119.6476 119.6542 120.6982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -19.6139 -135.6825 102.7172 -3.0359 118.3426 -120.9036 35.8207 153.1005 -84.8626 -36.7288 -157.4977 83.1563 -125.7139 55.5532 -152.6627 29.4844 -172.7081 -0.751 71.9669 -167.1293 -49.9315 -98.4486 22.4552 139.6531 0.8406 -179.6954 172.1941 -8.342 0.4429 -179.1204 -0.5217 -179.961 0.0388 179.5951 -80.6809 159.7276 41.1624 164.4149 44.8235 -73.7418 40.8637 -78.7278 162.7069 -168.6435 17.4581 -50.4227 135.679 70.1847 -103.7136 23.9254 141.2909 -95.4421 -94.5582 22.8073 146.0743 140.2697 -102.3648 20.9022 56.6244 175.6764 -64.3278 170.8929 -70.0552 49.9407 -63.4222 55.6297 175.6256 4.6409 -172.6019 178.6826 1.4399 173.4262 -5.6836 -0.8456 -179.9554 -177.8624 1.2903 -0.473 178.6796 -0.7021 -179.8003 178.415 -0.6832 -179.8958 -1.1496 0.9458 179.692 -179.581 1.7201 -0.4929 -179.1918 -177.8544 2.0203 0.0549 179.9295 178.1169 -1.7397 0.3401 -179.5164 -0.4695 -179.9858 179.6557 0.1394 -0.317 -179.9433 179.5437 -0.0825 -179.5513 0.4945 -0.0404 -179.9945 179.946 -0.0999 -0.4323 179.5219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2810.4377832031 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= 1.01D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.95D-07 NBFU= 708 Berny optimization. local minimum Step number 48 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00138 0.00368 0.00497 0.00603 0.01085 0.01220 0.01412 0.01589 0.01698 0.02136 0.02241 0.02248 0.02252 0.02261 0.02269 0.02277 0.02279 0.02281 0.02285 0.02293 0.02315 0.02326 0.02377 0.02569 0.02633 0.02676 0.02798 0.03471 0.04038 0.04396 0.04663 0.05164 0.05532 0.05727 0.05780 0.05850 0.06445 0.06722 0.07262 0.07646 0.09354 0.09482 0.10437 0.11204 0.12292 0.13177 0.15346 0.15543 0.15602 0.15889 0.15906 0.15988 0.16003 0.16005 0.16036 0.16044 0.16089 0.16139 0.16354 0.17290 0.20243 0.20749 0.22012 0.22196 0.22501 0.23126 0.23275 0.23538 0.24274 0.24469 0.24767 0.24989 0.25322 0.25719 0.26323 0.27130 0.29037 0.29307 0.29996 0.31507 0.31929 0.32636 0.34075 0.34230 0.34488 0.34617 0.34718 0.34775 0.34812 0.34947 0.35614 0.35653 0.35704 0.35740 0.35776 0.35818 0.35855 0.35960 0.36123 0.36243 0.37195 0.39308 0.41080 0.42126 0.43125 0.43568 0.43846 0.44696 0.45147 0.46075 0.47471 0.47703 0.47943 0.48022 0.48208 0.48565 0.49314 0.51365 0.51470 0.52722 0.54676 0.57768 0.60236 0.62924 0.72440 -5.10189210e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34222 3.33975 2.67039 2.74278 2.67419 2.71797 2.60634 2.62464 2.56975 2.74309 2.54405 2.49663 2.50302 2.57443 2.90939 2.90689 2.92280 2.86140 2.06783 2.05644 2.05791 2.06013 2.06734 2.64704 2.64423 2.06548 2.06725 2.06662 2.62773 2.62407 2.04430 2.62875 2.04508 2.63102 2.04502 2.03886 2.03987 2.62737 2.63354 2.63303 2.04711 2.63004 2.04698 2.62816 2.04591 2.63089 2.04605 1.87781 1.84931 2.08736 2.12910 1.91194 2.23756 1.79273 1.79566 1.82875 1.90102 1.93655 1.86560 1.97193 1.95396 1.80028 1.89823 1.89324 2.00788 1.92458 1.93219 1.96715 1.88192 1.90801 1.90285 1.89311 1.91034 1.82361 1.87717 1.92047 1.97498 1.94966 1.91434 2.16852 2.07303 2.03842 1.92966 1.91690 1.92724 1.89006 1.90059 1.89869 2.13085 2.02249 2.12944 2.13883 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0.00022 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00004 0.00001 -0.00000 0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.34222 3.33975 2.67040 2.74278 2.67419 2.71797 2.60636 2.62464 2.56975 2.74309 2.54405 2.49663 2.50301 2.57443 2.90938 2.90689 2.92279 2.86140 2.06783 2.05644 2.05791 2.06013 2.06734 2.64704 2.64423 2.06548 2.06725 2.06662 2.62773 2.62407 2.04430 2.62874 2.04508 2.63102 2.04502 2.03886 2.03987 2.62737 2.63354 2.63303 2.04711 2.63004 2.04697 2.62816 2.04591 2.63089 2.04605 1.87782 1.84928 2.08737 2.12910 1.91194 2.23755 1.79273 1.79566 1.82875 1.90101 1.93655 1.86560 1.97193 1.95396 1.80028 1.89823 1.89324 2.00787 1.92459 1.93219 1.96714 1.88193 1.90800 1.90286 1.89311 1.91034 1.82360 1.87718 1.92047 1.97498 1.94966 1.91434 2.16850 2.07304 2.03843 1.92966 1.91690 1.92724 1.89006 1.90058 1.89869 2.13085 2.02249 2.12944 2.13882 2.06420 2.08015 2.08132 2.11413 2.08765 2.07380 2.10216 2.10719 2.02971 2.14815 2.10451 1.92335 2.14178 2.21805 2.00104 2.12690 2.15523 2.04782 2.11976 2.11373 2.08777 2.08740 2.10801 2.08466 2.10091 2.09761 2.07826 2.09985 2.10506 2.08075 2.09703 2.10537 2.08138 2.08067 2.12114 -0.60737 -2.59852 1.52612 0.30772 2.44708 -1.73339 0.66561 2.68153 -1.44466 -0.45911 -2.56247 1.63624 -2.59742 0.58751 -2.33756 0.86908 -3.05570 -0.00906 1.35195 -2.83014 -0.75471 -1.67569 0.42540 2.50083 0.00990 -3.13136 3.04898 -0.09228 0.00555 -3.12944 -0.00601 3.13522 0.00012 3.13499 -1.32425 2.86990 0.79092 2.99194 0.90291 -1.17607 0.82390 -1.26513 2.93907 -2.90849 0.32214 -0.86064 2.36999 1.24678 -1.80577 0.09286 2.12965 -1.98280 -1.97140 0.06539 2.23612 2.11168 -2.13472 0.03602 1.03139 3.11613 -1.07313 3.03989 -1.15855 0.93537 -1.04711 1.03764 3.13156 0.04862 -3.06116 3.10279 -0.00700 3.06759 -0.06701 0.00843 -3.12617 -3.10464 0.02279 0.00700 3.13443 -0.00975 3.14066 3.12479 -0.00798 -3.10750 -0.00809 0.04804 -3.13574 3.10583 0.00938 -0.04460 -3.14106 -3.07995 0.06033 -0.00317 3.13711 3.08495 -0.06000 0.01086 -3.13410 -0.00577 -3.14152 3.13715 0.00141 -0.00942 3.14051 3.13553 0.00228 -3.13502 0.00715 0.00071 -3.14031 -3.14051 0.00051 -0.00730 3.13372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000999 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.596423e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7686 1.7673 1.4131 1.4514 1.4151 1.4383 1.3792 1.3889 1.3599 1.4516 1.3463 1.3212 1.3245 1.3623 1.5396 1.5383 1.5467 1.5142 1.0943 1.0882 1.089 1.0902 1.094 1.4008 1.3993 1.093 1.0939 1.0936 1.3905 1.3886 1.0818 1.3911 1.0822 1.3923 1.0822 1.0789 1.0795 1.3903 1.3936 1.3933 1.0833 1.3918 1.0832 1.3908 1.0826 1.3922 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 107.5904 105.9576 119.5972 121.9885 109.546 128.2025 102.7161 102.884 104.7794 108.9204 110.9561 106.8909 112.9835 111.9536 103.1484 108.7608 108.4749 115.0429 110.2705 110.706 112.7093 107.826 109.3209 109.0251 108.4674 109.4547 104.4854 107.5541 110.035 113.1578 111.7075 109.6836 124.2468 118.7756 116.793 110.5614 109.8302 110.4224 108.2923 108.8955 108.7871 122.0889 115.8801 122.0079 122.5457 118.2698 119.1833 119.2508 121.1308 119.6134 118.8201 120.4446 120.7334 116.2936 123.0804 120.5791 110.2001 122.7151 127.0848 114.6508 121.8626 123.4855 117.3327 121.4522 121.1077 119.6202 119.5994 120.7804 119.4424 120.3728 120.1845 119.0756 120.3128 120.6107 119.2181 120.151 120.6291 119.254 119.2138 121.5322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -34.8039 -148.8887 87.4365 17.6414 140.2181 -99.3051 38.1327 153.6371 -82.7768 -26.2951 -146.8084 93.7597 -148.8348 33.6475 -133.9154 49.8118 -175.0783 -0.5192 77.4572 -162.1601 -43.2471 -96.0138 24.369 143.2819 0.5671 -179.4144 174.6932 -5.2883 0.3178 -179.304 -0.3445 179.636 0.0068 179.6216 -75.8785 164.4297 45.313 171.4212 51.7294 -67.3873 47.2013 -72.4906 168.3928 -166.6438 18.4598 -49.3109 135.7927 71.4356 -103.4608 5.3085 122.0079 -113.6186 -112.9655 3.7339 128.1073 120.978 -122.3227 2.0508 59.0967 178.5438 -61.4835 174.1755 -66.3774 53.5953 -59.9925 59.4546 179.4274 2.7872 -175.3896 177.7761 -0.4007 175.7576 -3.8415 0.4828 -179.1163 -177.882 1.3065 0.4012 179.5897 -0.5582 179.9466 179.0374 -0.4579 -178.048 -0.4638 2.751 -179.6648 177.9526 0.5376 -2.5536 -179.9687 -176.4678 3.4566 -0.1814 179.743 176.7545 -3.4383 0.6219 -179.5709 -0.3308 -179.9958 179.7457 0.0807 -0.5397 179.9383 179.6526 0.1306 -179.6233 0.4095 0.0407 -179.9265 -179.9383 0.029 -0.4186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0557730785 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.034917 0.000000 4.515925 10.303825 0.000000 2.975889 11.213680 2.228505 0.000000 5.003650 5.859093 6.310329 6.431751 0.000000 4.017565 8.846659 3.068735 3.632184 5.801472 0.000000 5.207091 8.528347 3.134764 4.417652 6.140815 1.334396 0.000000 5.084279 7.008682 4.880273 5.570719 5.246757 2.169599 2.239680 0.000000 3.153051 10.030636 1.399290 1.391603 5.685955 2.466362 3.113148 4.344148 0.000000 5.024047 11.401593 1.431941 2.301804 7.029179 4.434480 4.558332 6.282532 2.309462 0.000000 3.410104 10.048475 2.402381 2.369547 6.294747 1.438511 2.423985 3.563323 1.539057 3.526995 0.000000 4.010765 11.691113 2.309490 1.415275 6.761973 4.683718 5.200824 6.555712 2.233713 1.527936 3.547937 0.000000 2.738290 8.811360 2.403239 2.433737 4.163364 2.779601 3.404191 3.972289 1.529094 3.241214 2.518167 3.013045 0.000000 6.130736 12.617135 2.409109 3.185970 8.496344 5.149076 5.157998 7.131440 3.368340 1.513136 4.157236 2.549073 4.587278 0.000000 1.734874 8.695215 3.713243 3.018932 3.622399 3.428683 4.328466 4.247901 2.571359 4.401036 3.207795 3.764915 1.393012 5.735448 0.000000 4.001828 7.905558 2.728132 3.595410 3.648021 3.273310 3.392088 3.954306 2.525313 3.598557 3.455900 3.809548 1.392828 4.977291 2.375316 0.000000 2.656000 7.702929 4.828742 4.372751 2.354517 4.308685 5.059741 4.485447 3.846177 5.525064 4.422331 4.958704 2.430539 6.937370 1.386514 2.760147 0.000000 4.496653 6.798766 4.107588 4.790058 2.401253 4.190945 4.282812 4.216744 3.813910 4.895924 4.610091 4.986367 2.430249 6.311700 2.763927 1.382453 2.404790 0.000000 3.953293 6.675146 4.975781 5.096238 1.365593 4.618456 5.024335 4.453998 4.321359 5.722703 4.991704 5.466936 2.798252 7.175907 2.388699 2.385376 1.383358 1.385612 0.000000 3.934718 7.998577 4.215847 4.487688 5.245019 1.335947 2.184971 1.310357 3.405940 5.552477 2.491551 5.611562 3.199498 6.404315 3.372764 3.624656 3.911329 4.142439 4.249543 0.000000 5.684887 7.411411 4.274607 5.462231 5.793622 2.063234 1.308563 1.348404 4.127537 5.700470 3.447011 6.274747 4.006719 6.411834 4.691996 3.766589 5.099650 4.262650 4.890592 2.073739 0.000000 6.015182 4.494545 6.958766 7.367046 1.366551 6.098875 6.240600 5.080092 6.440051 7.831963 6.858908 7.757916 4.979607 9.242975 4.606672 4.267599 3.430715 2.964236 2.351594 5.408932 5.628737 0.000000 7.278040 3.988951 8.158239 8.623670 2.345265 7.451429 7.506728 6.351444 7.725555 8.951504 8.217237 8.901600 6.249486 10.379286 5.885607 5.437748 4.653031 4.072189 3.552482 6.769747 6.842970 1.388129 0.000000 6.069488 3.991944 6.759928 7.333771 2.420751 5.396153 5.437240 4.007908 6.251605 7.830505 6.384989 7.892848 4.941903 9.136323 4.706382 4.257291 3.760551 3.186894 2.842929 4.579681 4.617442 1.389797 2.410388 0.000000 8.394313 2.702050 9.056853 9.697712 3.621484 8.113607 8.026786 6.720526 8.692811 9.948276 9.044022 10.023746 7.279051 11.320609 7.001762 6.392841 5.824300 5.075528 4.719053 7.359690 7.186699 2.401014 1.384877 2.782674 0.000000 7.373154 2.701243 7.818287 8.570485 3.669693 6.278421 6.133125 4.570112 7.412555 8.950241 7.418596 9.138190 6.191590 10.190323 6.044816 5.421269 5.140162 4.393471 4.209581 5.414497 5.110784 2.399231 2.776286 1.386540 2.408478 0.000000 8.428369 1.732890 8.896577 9.665527 4.126419 7.593429 7.412389 5.946185 8.546720 9.938469 8.683972 10.120644 7.245330 11.225356 7.060985 6.376265 6.017511 5.197888 4.972865 6.768529 6.418735 2.761661 2.394311 2.398357 1.386226 1.385147 0.000000 5.619032 11.202279 2.065420 3.179820 6.877638 5.081327 5.038923 6.709721 3.046456 1.093313 4.376749 2.176069 3.567325 2.150890 4.748561 3.555944 5.680415 4.708755 5.658208 6.124405 6.066890 7.663908 8.669006 7.779113 9.664870 8.871829 9.747009 0.000000 2.801314 10.377493 3.313280 2.517063 6.433761 2.050919 3.281795 3.879715 2.167115 4.243233 1.088347 3.894003 2.913718 4.868856 3.133516 4.076030 4.354614 5.085967 5.184150 2.619650 4.099288 7.071767 8.450200 6.630053 9.317809 7.706353 8.982056 5.138650 0.000000 4.336559 10.862241 2.529720 2.735966 7.325775 2.075924 2.670826 4.208099 2.165110 3.520124 1.089686 3.766537 3.443758 3.737323 4.250835 4.264070 5.492991 5.505054 6.012214 3.270942 3.854060 7.851386 9.196813 7.324803 9.980425 8.286770 9.565627 4.467036 1.761369 0.000000 4.585618 12.768510 3.210285 2.045137 7.736807 5.536073 6.096513 7.500005 3.160135 2.203940 4.269929 1.089814 4.045051 2.647626 4.652834 4.897097 5.860913 6.051766 6.465184 6.489110 7.225932 8.782079 9.914582 8.944690 11.065212 10.204049 11.187138 2.835260 4.481251 4.318078 0.000000 3.897979 11.313227 2.882007 2.079023 6.120516 5.126472 5.650358 6.770626 2.697304 2.187137 4.157936 1.095613 2.897739 3.432424 3.464518 3.555260 4.460614 4.524104 4.910343 5.883175 6.583457 7.208173 8.267602 7.522545 9.457259 8.811747 9.690776 2.360055 4.449176 4.585801 1.773284 0.000000 6.857833 12.493527 2.657489 4.006774 8.813306 5.240612 4.976654 7.100173 3.862285 2.162011 4.478784 3.489520 5.029375 1.090934 6.295815 5.193013 7.434577 6.510778 7.517981 6.540156 6.206748 9.425221 10.534454 9.221643 11.375761 10.168689 11.199050 2.524858 5.334351 3.954345 3.720233 4.294936 0.000000 6.762754 13.445843 3.353295 3.822632 9.134099 6.193154 6.227767 8.169224 4.240582 2.147946 5.148153 2.882568 5.355500 1.091040 6.430098 5.727445 7.601732 7.003069 7.845190 7.420556 7.466056 9.954595 11.035971 9.958856 12.027917 11.045056 12.022909 2.458807 5.776290 4.759110 2.652930 3.630368 1.759796 0.000000 5.917738 12.993478 2.722083 2.991742 8.859756 4.955950 5.128742 7.058881 3.350315 2.166603 3.813405 2.751731 4.767730 1.091908 5.797523 5.394302 7.097864 6.764077 7.505557 6.218242 6.426536 9.615363 10.825675 9.425680 11.765324 10.489484 11.603242 3.067863 4.386515 3.217601 2.672797 3.800916 1.768837 1.767262 0.000000 4.874724 8.218806 2.337684 3.846535 4.517453 3.435323 3.181117 4.236816 2.705402 3.217914 3.631044 3.857781 2.139945 4.467183 3.359816 1.080134 3.840122 2.121349 3.357264 4.051534 3.692814 4.973679 6.052351 4.865101 6.891366 5.871901 6.803195 3.038841 4.464453 4.210986 4.927912 3.754958 4.492994 5.233020 5.010998 0.000000 2.776732 7.883350 5.805866 5.072938 2.578026 5.075442 5.935964 5.095396 4.717729 6.450694 5.165516 5.722346 3.409527 7.840902 2.150981 3.842059 1.081943 3.384100 2.141175 4.499965 5.893237 3.656238 4.761329 4.084400 5.941469 5.416378 6.208628 6.645424 4.901509 6.246094 6.529648 5.191955 8.399738 8.473336 7.931825 4.921988 0.000000 5.578971 6.247217 4.704240 5.695046 2.668894 4.894103 4.720631 4.673660 4.662329 5.458531 5.443983 5.753116 3.403513 6.821707 3.846207 2.139236 3.390399 1.082364 2.153471 4.855947 4.559883 2.858379 3.713464 3.115311 4.576840 4.100734 4.728945 5.103615 6.021689 6.257577 6.820291 5.277459 6.887192 7.484377 7.381574 2.437119 4.284154 0.000000 3.331590 8.292983 4.772575 4.539541 5.196259 2.126808 3.211771 2.138718 3.707140 5.989490 2.819574 5.773573 3.405041 6.889206 3.148993 4.084548 3.636194 4.488823 4.268921 1.079066 3.132169 5.482290 6.850984 4.762672 7.515962 5.679937 7.004373 6.614954 2.515809 3.687705 6.581503 5.985067 7.168683 7.854737 6.622245 4.709004 3.996593 5.322909 0.000000 6.706517 7.045235 4.938527 6.374611 6.232150 3.103212 2.089538 2.139744 5.009430 6.327456 4.434667 7.064310 4.849544 6.977432 5.599114 4.360316 5.882630 4.713384 5.463955 3.115253 1.078997 5.870318 6.953912 4.782546 7.120411 5.017976 6.246811 6.573050 5.150729 4.733224 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5.998163 5.650987 8.440524 8.223352 3.379419 2.138023 3.864112 1.081448 3.391128 2.150507 10.503370 10.374807 11.028540 11.960043 10.311338 12.279617 12.902313 12.721000 7.803901 6.832386 5.428851 8.590848 8.106230 2.461357 4.946971 0.000000 7.681199 2.853119 7.945952 8.786371 4.551806 6.104681 5.869712 4.176499 7.564197 9.177290 7.367611 9.448776 6.494640 10.317395 6.433969 5.784719 5.692436 4.951050 4.883539 5.196758 4.711530 3.377682 3.857873 2.137410 3.390890 1.081599 2.148812 9.177738 7.668449 8.159706 10.511510 9.240232 10.226554 11.233418 10.552078 6.147431 6.004272 4.707356 5.536867 4.506468 4.940316 2.440007 4.288711 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3337258 0.0864485 0.0808178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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6.416020 1.451581 2.459203 3.601028 1.539582 3.607307 0.000000 4.058173 11.646962 2.349495 1.438289 6.734484 4.739391 5.292228 6.667207 2.278241 1.546678 3.582057 0.000000 2.778907 8.993522 2.432698 2.463487 4.189840 2.896294 3.661894 4.162600 1.538262 3.093405 2.550951 3.039595 0.000000 6.348897 12.143719 2.411021 3.435281 8.205023 5.331144 5.238167 7.184644 3.526169 1.514186 4.499501 2.582180 4.538024 0.000000 1.768627 8.997596 3.751729 3.059459 3.631788 3.626760 4.648882 4.585745 2.598759 4.256316 3.278613 3.778702 1.400754 5.731520 0.000000 4.046347 7.885824 2.749301 3.624099 3.680627 3.361861 3.678919 4.102082 2.529126 3.378200 3.482575 3.835348 1.399266 4.738027 2.384763 0.000000 2.684880 7.981297 4.864567 4.408135 2.353101 4.556578 5.464790 4.942553 3.875176 5.314396 4.516577 4.948403 2.441414 6.819991 1.390535 2.769428 0.000000 4.544825 6.688348 4.131497 4.823476 2.436570 4.348468 4.658226 4.494873 3.830071 4.631720 4.670580 4.992832 2.444737 5.997329 2.778877 1.388600 2.417451 0.000000 3.992924 6.749384 5.007147 5.130336 1.379218 4.851947 5.458009 4.890246 4.347470 5.461977 5.083497 5.454550 2.812840 6.926347 2.399798 2.393864 1.391072 1.392275 0.000000 4.207778 8.909254 4.174672 4.573581 5.538912 1.346253 2.210561 1.324539 3.425929 5.514426 2.517261 5.691608 3.286494 6.548178 3.595404 3.643887 4.198218 4.243928 4.480776 0.000000 6.029859 8.582554 4.287645 5.568475 6.432590 2.094181 1.321159 1.362329 4.227559 5.702263 3.491842 6.394428 4.284963 6.427954 5.077158 4.065227 5.607711 4.700903 5.430317 2.101203 0.000000 6.233881 4.523705 7.016591 7.472074 1.388901 6.572854 6.906207 5.869756 6.557060 7.511280 7.148465 7.723359 5.069040 8.884503 4.747529 4.269529 3.575097 2.907759 2.392386 5.939033 6.474462 0.000000 7.390142 4.026109 8.025413 8.535528 2.373903 7.866618 8.119468 7.177266 7.681088 8.361324 8.400872 8.616223 6.192430 9.690019 5.905521 5.297657 4.706264 3.910328 3.514876 7.295432 7.693508 1.390345 0.000000 6.525998 4.026339 7.040080 7.697080 2.427161 6.105950 6.312148 4.994615 6.608723 7.772390 6.935803 8.112029 5.239601 9.082725 5.056454 4.406274 4.062068 3.210894 2.972575 5.323501 5.652473 1.393607 2.424317 0.000000 8.624982 2.731285 8.950492 9.674005 3.654231 8.650965 8.743627 7.692712 8.712953 9.359987 9.343791 9.760160 7.276024 10.613580 7.102662 6.261118 5.949599 4.903871 4.710576 8.025868 8.160502 2.406115 1.393338 2.799067 0.000000 7.893435 2.731928 8.070180 8.936321 3.686993 7.079820 7.087724 5.702470 7.776598 8.829732 8.044691 9.311221 6.477575 10.053515 6.409189 5.519264 5.450764 4.359081 4.316410 6.280149 6.263819 2.405391 2.796156 1.391757 2.428515 0.000000 8.826868 1.767318 8.953255 9.834980 4.143415 8.288230 8.268141 7.034799 8.737230 9.554986 9.168723 10.055871 7.380441 10.764418 7.298837 6.337498 6.240191 5.070005 5.012799 7.569024 7.511054 2.756393 2.399796 2.401432 1.390763 1.392209 0.000000 5.308616 10.344971 2.076191 3.112575 6.215349 4.919527 5.001220 6.455006 2.880173 1.094250 4.297505 2.182270 3.136422 2.159123 4.274964 3.041257 5.098615 4.105377 5.021599 5.844512 5.944659 6.909105 7.629437 7.278079 8.607290 8.289356 8.889581 0.000000 2.842693 10.994417 3.321031 2.545885 6.470343 2.063605 3.309659 3.921479 2.155654 4.338898 1.088223 3.945247 2.882481 5.300755 3.134553 4.039313 4.374753 5.073060 5.197527 2.654433 4.140345 7.316890 8.608571 7.143365 9.615568 8.323059 9.471930 5.026486 0.000000 4.375057 11.505802 2.529883 2.663666 7.454381 2.083034 2.659326 4.233118 2.149048 3.662147 1.088999 3.741514 3.469770 4.196046 4.296896 4.309193 5.572110 5.582873 6.107040 3.303252 3.862363 8.154873 9.383751 7.911793 10.294603 8.965444 10.089899 4.527914 1.777513 0.000000 4.720578 12.731532 3.133636 2.050117 7.774949 5.506215 6.042874 7.543601 3.153961 2.215151 4.228014 1.090174 4.084221 2.643422 4.732319 4.918673 5.929905 6.081603 6.511331 6.529403 7.222827 8.794683 9.669155 9.197702 10.826503 10.400847 11.142180 2.949966 4.511875 4.162234 0.000000 3.874926 11.303917 3.063803 2.084131 6.165907 5.292483 5.920420 7.037023 2.817859 2.200156 4.239741 1.093987 3.031056 3.369841 3.507361 3.751198 4.484908 4.681301 4.987962 6.063967 6.898309 7.233177 8.029965 7.793234 9.237003 9.025880 9.667173 2.330722 4.483203 4.603348 1.785695 0.000000 7.035796 11.830839 2.661565 4.235345 8.396994 5.419444 5.051671 7.082875 4.000171 2.156372 4.848263 3.518629 4.917320 1.093007 6.225523 4.848534 7.228238 6.065543 7.152210 6.637453 6.168752 8.918147 9.687507 9.016693 10.493450 9.868185 10.561268 2.503657 5.779382 4.518177 3.716307 4.243660 0.000000 6.894037 12.710596 3.362683 4.033490 8.675640 6.347480 6.304654 8.193097 4.353157 2.147861 5.450488 2.884174 5.230181 1.093943 6.323663 5.411900 7.352955 6.573792 7.455898 7.527478 7.472166 9.398448 10.099501 9.727246 11.054226 10.706872 11.319493 2.489753 6.168877 5.184192 2.703333 3.458913 1.772553 0.000000 6.378293 12.870423 2.678815 3.347799 8.820648 5.247909 5.214614 7.246760 3.609365 2.155080 4.283755 2.795408 4.884818 1.093608 6.016802 5.307146 7.229317 6.641859 7.490893 6.535255 6.490047 9.547479 10.446571 9.669438 11.389647 10.672752 11.477109 3.067027 5.020109 3.753387 2.588700 3.776686 1.778999 1.778556 0.000000 4.911243 8.105166 2.332796 3.855235 4.565085 3.422969 3.355344 4.234552 2.682528 3.007561 3.610070 3.886916 2.135905 4.155074 3.364611 1.081795 3.851179 2.136220 3.373090 3.958859 3.844288 4.950296 5.877063 4.967126 6.695968 5.904161 6.690327 2.631447 4.398365 4.222437 4.913040 3.992697 4.060535 4.883697 4.791574 0.000000 2.802182 8.261407 5.846253 5.113947 2.554492 5.349960 6.355424 5.612361 4.754541 6.250828 5.276045 5.708358 3.423313 7.758198 2.158879 3.851564 1.082208 3.393529 2.143375 4.843351 6.433131 3.838432 4.889451 4.406387 6.159790 5.782232 6.516718 6.064714 4.945007 6.336021 6.615076 5.172378 8.229917 8.249003 8.121955 4.933280 0.000000 5.626787 5.903314 4.727808 5.728659 2.707912 5.026762 5.082732 4.899886 4.678138 5.184149 5.499331 5.763125 3.420116 6.425083 3.861028 2.149927 3.400870 1.082179 2.156273 4.911550 4.977235 2.681381 3.449568 2.927776 4.243042 3.822161 4.380613 4.520578 6.005089 6.341691 6.840902 5.460340 6.333599 6.969577 7.161258 2.464473 4.289616 0.000000 3.562042 9.096283 4.708000 4.618192 5.293378 2.132254 3.236935 2.154512 3.685003 5.925738 2.838220 5.833881 3.370029 7.072709 3.245660 3.963586 3.767895 4.413048 4.311936 1.078920 3.159724 5.843275 7.228307 5.329433 8.050645 6.394868 7.674278 6.255825 2.557437 3.735170 6.654162 6.091685 7.299007 7.990806 7.039978 4.516175 4.212625 5.206146 0.000000 7.074008 8.398472 4.969954 6.486278 7.008035 3.135233 2.101508 2.154961 5.126683 6.336184 4.480648 7.196380 5.168902 6.926465 6.024688 4.736533 6.459090 5.263079 6.106518 3.143184 1.079452 6.857762 7.984669 5.926339 8.284287 6.314132 7.517417 6.503071 5.189788 4.734917 8.017104 7.710019 6.508430 7.963456 7.034343 4.355563 7.303585 5.333793 4.173368 0.000000 7.452399 4.889721 8.250051 8.603622 2.580527 8.388808 8.715452 7.928703 7.896055 8.409736 8.760007 8.562041 6.396588 9.748023 6.036461 5.581938 4.819939 4.233330 3.739741 7.906873 8.420866 2.143460 1.083284 3.399551 2.158644 3.879305 3.389572 7.623033 8.936049 9.741320 9.574083 7.862489 9.818961 10.050364 10.542646 6.200103 4.921891 3.867466 7.784062 8.776332 0.000000 5.867153 4.882741 6.476990 7.080133 2.678484 5.192542 5.469348 3.990882 5.948946 7.354276 6.093651 7.653811 4.666378 8.662693 4.483677 3.994955 3.653354 3.031677 2.800944 4.311362 4.773787 2.154541 3.404260 1.083213 3.882254 2.150885 3.387011 7.000146 6.259044 7.072016 8.726123 7.441948 8.624649 9.389132 9.148331 4.592078 4.048460 3.022079 4.301590 5.139836 4.289695 0.000000 9.536984 2.871282 9.807311 10.542410 4.524550 9.674367 9.738064 8.753320 9.625081 10.119385 10.330269 10.532681 8.188368 11.339680 8.020219 7.148177 6.852249 5.796276 5.620665 9.087646 9.175932 3.390359 2.153196 3.881702 1.082648 3.408428 2.154012 9.301784 10.617567 11.269743 11.581147 9.955894 11.203794 11.711186 12.166150 7.541540 7.025446 5.087203 9.116863 9.261978 2.494145 4.964892 0.000000 8.340364 2.872135 8.349124 9.320654 4.571493 7.060913 6.960493 5.424636 8.083434 9.240609 8.169880 9.789370 6.901708 10.400730 6.909857 5.971315 6.073558 4.968615 5.030127 6.194746 5.981882 3.389619 3.878868 2.150126 3.408390 1.082725 2.155573 8.779395 8.467466 9.039811 10.871298 9.609517 10.152355 11.129140 10.958577 6.265417 6.431626 4.460909 6.384772 5.906836 4.962024 2.480215 4.301004 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2828748 0.0825214 0.0779951 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= 723 723 723 723 723 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 2758.1869076188 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 -0.0531702589 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 2753.7992849702 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 -0.0532036841 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 2761.3777851265 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 -0.0539445562 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 2760.4264997280 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 -0.0535989996 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 2761.7092824487 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 -0.0536627498 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 2760.9169456735 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 -0.0536524793 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 2760.9892015498 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 -0.0536789819 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 2761.2566227050 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 -0.0537370790 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 2760.0912241470 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 -0.0536687672 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 2758.9711197792 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 -0.0535811758 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 2759.1734644335 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 -0.0536113295 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 2757.7989632605 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 -0.0535724463 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 2756.7402760892 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 -0.0535261805 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 2755.8336310774 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 -0.0534826222 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 2752.4361059977 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 -0.0533519682 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 2753.2245854911 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 -0.0533585417 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 2752.2730406859 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 -0.0533232595 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 2754.5838729790 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 -0.0533541971 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 2752.6239274521 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 -0.0533715552 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 2753.5278451735 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 -0.0533688890 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 2754.7000359825 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 -0.0533883928 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 2752.1664003362 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 -0.0533811129 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 2753.2755552321 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 -0.0533674657 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 2753.2452990259 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 -0.0533621514 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 2753.9813032056 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 -0.0533532398 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 2755.1518912988 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 -0.0533380736 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 2753.9870303628 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 -0.0533514575 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 2752.5400712359 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 -0.0532997405 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 2752.7103688412 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 -0.0532971298 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 2753.3089762486 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 -0.0533101221 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 2753.2868170830 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 -0.0533052557 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 2752.4939738425 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 -0.0532587363 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 2752.7574366452 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 -0.0532797489 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 2753.1783125775 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 -0.0533067830 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 2752.8005292915 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 -0.0532794773 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 2752.7426404120 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 -0.0532797467 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 2753.0576250297 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 -0.0532992149 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 2752.6397187033 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 -0.0532785143 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 2752.5483511945 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 -0.0532762883 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 2753.0044995309 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 -0.0532968099 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 2752.4871048023 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 -0.0532752091 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 2752.4500800041 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 -0.0532729874 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 2752.9476958927 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 -0.0532944346 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 2752.4298510054 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 -0.0532721527 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 2752.4076130498 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 -0.0532710947 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 2752.9668381975 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 -0.0532952575 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 2752.4083340039 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 -0.0532706401 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= 1.37D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.06D-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= 728 723 723 728 728 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37696923923 -2044.62750847542 -0.250539236192 -2044.93268817824 -0.305179702819 -2044.95453812788 -0.021849949633 -2044.96747388196 -0.012935754079 -2044.96791022420 -0.000436342246 -2044.96798730351 -0.000077079307 -2044.96799062354 -0.000003320032 -2044.96799095218 -0.000000328635 -2044.96799100360 -0.000000051420 -2044.96799100664 -0.000000003047 -2044.96799100722 -0.000000000573 -2044.96799100726 -0.000000000042 -2044.96799100751 -0.000000000256 -2044.96799100766 -0.000000000142 -2044.96799100744 0.000000000220 -2044.96799101 16 2.039019356994e+03 -1.042969122616e+04 3.535326020026e+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. -1.87891276e+00 -1.21871460e+00 -8.01955896e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005612788 0.003905105 0.014032191 -0.011704213 -0.009490276 -0.003044107 -0.001775910 -0.011526521 -0.009143147 0.008082470 0.003501764 0.013307506 -0.002752759 0.012190849 0.002460824 0.007197858 0.005542804 0.008272157 0.009211537 -0.006858068 -0.015222026 -0.014277610 -0.004428710 0.002527076 -0.010229810 -0.004462568 0.005315857 0.006808306 0.005520293 -0.006694955 0.007894248 -0.000466904 0.005493865 0.006186488 0.010702208 -0.007012667 -0.000337265 0.001509076 -0.001454953 0.004238092 -0.001837990 -0.001464997 -0.003428762 -0.001166671 -0.004468154 0.000536320 -0.001763289 -0.004751555 -0.002242289 0.003482299 0.002532281 -0.000734249 -0.000897066 -0.005120544 0.007211847 -0.002537777 0.001105140 -0.000956124 0.008009224 0.015095328 -0.009331489 -0.011184514 -0.010524936 -0.005725967 -0.004412918 -0.002863277 -0.001382198 0.004549468 -0.000883501 0.003881634 -0.002940184 0.002963668 -0.004000990 0.002745418 -0.002297435 0.001149744 -0.004768528 0.001517263 0.005898639 0.004943756 0.001671528 -0.001425328 -0.000337095 0.000093682 -0.000683496 0.001737736 -0.000403334 0.000217232 0.001017583 -0.002215697 0.000337406 -0.001125883 0.000702180 -0.001915633 -0.000723033 0.000663047 -0.001711780 -0.001283157 -0.000821180 0.001057352 0.002142848 -0.000827064 -0.000905943 -0.000189588 0.002002896 0.002043152 -0.000621380 0.000321362 -0.000848879 -0.000010616 -0.000120383 -0.001781160 0.000264973 0.000530517 0.000511087 0.000397760 -0.000252222 -0.000178295 -0.000253622 -0.000538598 0.001299452 0.000915866 0.000279413 0.000445653 0.001545370 -0.000353130 -0.001221318 -0.000227704 -0.000494740 -0.000269838 -0.001110338 0.000084820 0.015222026 0.005171609 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97169565689 -2044.97408442967 -0.002388772778 -2044.97407995704 0.000004472629 -2044.97411062942 -0.000030672376 -2044.97411235723 -0.000001727815 -2044.97411264839 -0.000000291159 -2044.97411266043 -0.000000012036 -2044.97411266200 -0.000000001572 -2044.97411266193 0.000000000068 -2044.97411266207 -0.000000000136 -2044.97411266225 -0.000000000187 -2044.97411266230 -0.000000000043 -2044.97411266 12 2.038179824453e+03 -1.031277503568e+04 3.477269856476e+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) PT621003.200S Wed Jul 21 01:04:39 2021 -9.51797531e-01 -1.59523792e+00 -9.63070617e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9741127 2.409E-9 5.408E-6 -1.372222,-4.0067916,5.3790136,0.9321477,-4.3613635,-5.6231933 C01 [X(C19H17Cl2N3O3)] 1.055448 1.6413874 -0.7550394 0.000002859 0.000007393 -0.000007261 -0.000002020 0.000002711 0.000001276 0.000001721 -0.000005425 0.000002113 0.000001917 -0.000000720 -0.000001085 0.000000586 0.000009888 -0.000005152 -0.000004043 0.000000671 0.000007045 -0.000004695 -0.000001948 0.000008841 -0.000003277 0.000006053 0.000010855 -0.000003360 -0.000001484 -0.000001102 0.000000043 -0.000011621 0.000001336 -0.000002765 0.000003696 0.000005343 0.000001662 -0.000006248 -0.000004138 0.000002017 -0.000000190 0.000000304 0.000000793 -0.000013843 0.000000722 0.000002649 0.000002843 -0.000005982 -0.000002069 -0.000001386 -0.000000965 0.000000136 0.000006801 -0.000006413 0.000001375 -0.000000142 -0.000003439 0.000006968 0.000001544 -0.000004391 -0.000003519 0.000007279 0.000007756 -0.000004010 0.000003961 0.000012659 -0.000002295 0.000002786 -0.000007042 0.000004564 0.000003735 -0.000005643 -0.000000580 0.000005546 0.000000153 -0.000000025 0.000000368 -0.000005798 -0.000000415 0.000005109 0.000002289 0.000001510 0.000006980 -0.000000788 0.000002171 -0.000010456 -0.000002849 -0.000001727 0.000004584 0.000003708 -0.000002642 -0.000000518 0.000006055 0.000002707 -0.000007273 -0.000004808 0.000003865 -0.000005569 -0.000007354 0.000000416 -0.000015435 0.000003239 0.000001960 -0.000015954 -0.000001574 0.000000375 -0.000012581 0.000002033 -0.000000195 -0.000005402 0.000001786 0.000002611 0.000008943 -0.000007885 0.000000934 -0.000002663 -0.000001301 -0.000003551 0.000009199 0.000004410 -0.000005827 -0.000000255 0.000014481 0.000004216 0.000002363 -0.000010689 -0.000001065 0.000007764 0.000001340 0.000003263 0.000002274 -0.000006691 -0.000003237 0.000006620 0.000004605 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-BELVIS4 PAULAPLA Optimization difenoconazole_RS CONF16 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_RS CONF16 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_RS/octanol/CONF16/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 1.7686 1.7673 1.4131 1.4514 1.4151 1.4383 1.3792 1.3889 1.3599 1.4516 1.3463 1.3212 1.3245 1.3623 1.5396 1.5383 1.5467 1.5142 1.0943 1.0882 1.089 1.0902 1.094 1.4008 1.3993 1.093 1.0939 1.0936 1.3905 1.3886 1.0818 1.3911 1.0822 1.3923 1.0822 1.0789 1.0795 1.3903 1.3936 1.3933 1.0833 1.3918 1.0832 1.3908 1.0826 1.3922 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 26 107.5904 105.9576 119.5972 121.9885 109.546 128.2025 102.7161 102.884 104.7794 108.9204 110.9561 106.8909 112.9835 111.9536 103.1484 108.7608 108.4749 115.0429 110.2705 110.706 112.7093 107.826 109.3209 109.0251 108.4674 109.4547 104.4854 107.5541 110.035 113.1578 111.7075 109.6836 124.2468 118.7756 116.793 110.5614 109.8302 110.4224 108.2923 108.8955 108.7871 122.0889 115.8801 122.0079 122.5457 118.2698 119.1833 119.2508 121.1308 119.6134 118.8201 120.4446 120.7334 116.2936 123.0804 120.5791 110.2001 122.7151 127.0848 114.6508 121.8626 123.4855 117.3327 121.4522 121.1077 119.6202 119.5994 120.7804 119.4424 120.3728 120.1845 119.0756 120.3128 120.6107 119.2181 120.151 120.6291 119.254 119.2138 121.5322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -34.8039 -148.8887 87.4365 17.6414 140.2181 -99.3051 38.1327 153.6371 -82.7768 -26.2951 -146.8084 93.7597 -148.8348 33.6475 -133.9154 49.8118 -175.0783 -0.5192 77.4572 -162.1601 -43.2471 -96.0138 24.369 143.2819 0.5671 -179.4144 174.6932 -5.2883 0.3178 -179.304 -0.3445 179.636 0.0068 179.6216 -75.8785 164.4297 45.313 171.4212 51.7294 -67.3873 47.2013 -72.4906 168.3928 -166.6438 18.4598 -49.3109 135.7927 71.4356 -103.4608 5.3085 122.0079 -113.6186 -112.9655 3.7339 128.1073 120.978 -122.3227 2.0508 59.0967 178.5438 -61.4835 174.1755 -66.3774 53.5953 -59.9925 59.4546 179.4274 2.7872 -175.3896 177.7761 -0.4007 175.7576 -3.8415 0.4828 -179.1163 -177.882 1.3065 0.4012 179.5897 -0.5582 179.9466 179.0374 -0.4579 -178.048 -0.4638 2.751 -179.6648 177.9526 0.5376 -2.5536 -179.9687 -176.4678 3.4566 -0.1814 179.743 176.7545 -3.4383 0.6219 -179.5709 -0.3308 -179.9958 179.7457 0.0807 -0.5397 179.9383 179.6526 0.1306 -179.6233 0.4095 0.0407 -179.9265 -179.9383 0.029 -0.4186 179.5486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00147 0.00292 0.00330 0.00495 0.00840 0.01082 0.01187 0.01456 0.01597 0.01670 0.01756 0.01768 0.01840 0.01922 0.02115 0.02154 0.02351 0.02370 0.02500 0.02595 0.02663 0.02723 0.02815 0.02948 0.02978 0.03130 0.03679 0.03685 0.03946 0.04259 0.04294 0.04462 0.04522 0.05058 0.05235 0.05762 0.05935 0.06346 0.06898 0.07302 0.08010 0.08432 0.09410 0.10288 0.10892 0.10969 0.11048 0.11219 0.11428 0.11548 0.11728 0.11799 0.12040 0.12229 0.12309 0.12436 0.12451 0.14301 0.14683 0.15387 0.15414 0.16000 0.17400 0.17573 0.18161 0.18822 0.19242 0.19415 0.19977 0.21232 0.21407 0.21956 0.22175 0.22895 0.23363 0.23835 0.24218 0.24431 0.24972 0.25145 0.25788 0.27760 0.28490 0.28983 0.29767 0.30374 0.30977 0.31868 0.33019 0.33207 0.33384 0.33463 0.33717 0.34224 0.34259 0.34700 0.35008 0.35134 0.35875 0.35965 0.36082 0.36121 0.36191 0.36294 0.36385 0.36549 0.36901 0.37243 0.38588 0.38991 0.40221 0.40646 0.41248 0.42958 0.44394 0.44678 0.46288 0.46663 0.46762 0.48435 0.49718 0.50954 0.51807 0.54673 0.55823 Angle between quadratic step and forces= 78.35 degrees. 1 2 0.00014484 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34222 3.33975 2.67039 2.74278 2.67419 2.71797 2.60634 2.62464 2.56975 2.74309 2.54405 2.49663 2.50302 2.57443 2.90939 2.90689 2.92280 2.86140 2.06783 2.05644 2.05791 2.06013 2.06734 2.64704 2.64423 2.06548 2.06725 2.06662 2.62773 2.62407 2.04430 2.62875 2.04508 2.63102 2.04502 2.03886 2.03987 2.62737 2.63354 2.63303 2.04711 2.63004 2.04698 2.62816 2.04591 2.63089 2.04605 1.87781 1.84931 2.08736 2.12910 1.91194 2.23756 1.79273 1.79566 1.82875 1.90102 1.93655 1.86560 1.97193 1.95396 1.80028 1.89823 1.89324 2.00788 1.92458 1.93219 1.96715 1.88192 1.90801 1.90285 1.89311 1.91034 1.82361 1.87717 1.92047 1.97498 1.94966 1.91434 2.16852 2.07303 2.03842 1.92966 1.91690 1.92724 1.89006 1.90059 1.89869 2.13085 2.02249 2.12944 2.13883 2.06420 2.08014 2.08132 2.11413 2.08765 2.07380 2.10215 2.10720 2.02971 2.14816 2.10450 1.92336 2.14178 2.21805 2.00103 2.12690 2.15523 2.04784 2.11974 2.11373 2.08777 2.08740 2.10802 2.08466 2.10090 2.09762 2.07826 2.09985 2.10505 2.08075 2.09703 2.10538 2.08137 2.08067 2.12114 -0.60744 -2.59860 1.52605 0.30790 2.44727 -1.73320 0.66554 2.68147 -1.44473 -0.45894 -2.56229 1.63641 -2.59766 0.58726 -2.33726 0.86938 -3.05569 -0.00906 1.35188 -2.83023 -0.75480 -1.67576 0.42532 2.50074 0.00990 -3.13137 3.04897 -0.09230 0.00555 -3.12944 -0.00601 3.13524 0.00012 3.13499 -1.32433 2.86984 0.79086 2.99187 0.90285 -1.17613 0.82382 -1.26520 2.93901 -2.90848 0.32218 -0.86064 2.37003 1.24679 -1.80573 0.09265 2.12944 -1.98302 -1.97162 0.06517 2.23589 2.11146 -2.13493 0.03579 1.03143 3.11618 -1.07309 3.03994 -1.15850 0.93542 -1.04707 1.03768 3.13160 0.04865 -3.06113 3.10278 -0.00699 3.06755 -0.06705 0.00843 -3.12617 -3.10463 0.02280 0.00700 3.13443 -0.00974 3.14066 3.12479 -0.00799 -3.10752 -0.00810 0.04801 -3.13574 3.10586 0.00938 -0.04457 -3.14105 -3.07994 0.06033 -0.00317 3.13711 3.08495 -0.06001 0.01085 -3.13410 -0.00577 -3.14152 3.13715 0.00141 -0.00942 3.14052 3.13553 0.00228 -3.13502 0.00715 0.00071 -3.14031 -3.14052 0.00051 -0.00731 3.13372 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00014 0.00015 -0.00011 -0.00011 0.00000 -0.00000 0.00006 0.00008 0.00008 0.00006 0.00008 0.00008 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00009 0.00008 0.00007 0.00010 0.00008 0.00007 0.00011 0.00009 0.00008 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00001 -0.00001 0.00005 0.00004 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.34222 3.33976 2.67039 2.74277 2.67419 2.71797 2.60636 2.62465 2.56976 2.74309 2.54405 2.49663 2.50301 2.57443 2.90938 2.90688 2.92280 2.86140 2.06783 2.05644 2.05791 2.06013 2.06734 2.64703 2.64423 2.06548 2.06725 2.06662 2.62773 2.62407 2.04430 2.62874 2.04508 2.63102 2.04502 2.03886 2.03987 2.62737 2.63354 2.63303 2.04711 2.63004 2.04697 2.62816 2.04591 2.63090 2.04605 1.87780 1.84930 2.08735 2.12911 1.91194 2.23755 1.79273 1.79566 1.82875 1.90101 1.93656 1.86560 1.97192 1.95397 1.80028 1.89824 1.89325 2.00788 1.92458 1.93218 1.96714 1.88193 1.90800 1.90286 1.89311 1.91034 1.82361 1.87717 1.92047 1.97498 1.94966 1.91434 2.16850 2.07304 2.03842 1.92966 1.91689 1.92724 1.89006 1.90058 1.89869 2.13085 2.02249 2.12944 2.13882 2.06419 2.08015 2.08131 2.11413 2.08765 2.07380 2.10216 2.10719 2.02971 2.14815 2.10451 1.92335 2.14178 2.21805 2.00104 2.12690 2.15523 2.04783 2.11975 2.11373 2.08777 2.08740 2.10801 2.08466 2.10090 2.09762 2.07826 2.09985 2.10506 2.08075 2.09704 2.10537 2.08138 2.08067 2.12114 -0.60745 -2.59860 1.52604 0.30790 2.44726 -1.73321 0.66555 2.68148 -1.44472 -0.45895 -2.56230 1.63640 -2.59751 0.58741 -2.33737 0.86927 -3.05569 -0.00907 1.35194 -2.83015 -0.75473 -1.67569 0.42540 2.50082 0.00990 -3.13136 3.04898 -0.09229 0.00555 -3.12944 -0.00602 3.13522 0.00012 3.13499 -1.32424 2.86992 0.79093 2.99196 0.90293 -1.17606 0.82392 -1.26511 2.93909 -2.90847 0.32217 -0.86062 2.37001 1.24680 -1.80575 0.09266 2.12945 -1.98301 -1.97161 0.06518 2.23590 2.11148 -2.13492 0.03581 1.03144 3.11618 -1.07309 3.03994 -1.15850 0.93542 -1.04706 1.03768 3.13160 0.04860 -3.06117 3.10277 -0.00701 3.06759 -0.06701 0.00844 -3.12616 -3.10463 0.02280 0.00700 3.13443 -0.00975 3.14067 3.12479 -0.00798 -3.10750 -0.00808 0.04804 -3.13573 3.10584 0.00937 -0.04460 -3.14106 -3.07995 0.06033 -0.00317 3.13711 3.08495 -0.06001 0.01086 -3.13410 -0.00577 -3.14152 3.13715 0.00140 -0.00942 3.14051 3.13553 0.00228 -3.13502 0.00715 0.00071 -3.14031 -3.14051 0.00051 -0.00730 3.13372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000756 0.000145 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.296136e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7686 1.7673 1.4131 1.4514 1.4151 1.4383 1.3792 1.3889 1.3599 1.4516 1.3463 1.3212 1.3245 1.3623 1.5396 1.5383 1.5467 1.5142 1.0943 1.0882 1.089 1.0902 1.094 1.4008 1.3993 1.093 1.0939 1.0936 1.3905 1.3886 1.0818 1.3911 1.0822 1.3923 1.0822 1.0789 1.0795 1.3903 1.3936 1.3933 1.0833 1.3918 1.0832 1.3908 1.0826 1.3922 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 107.5904 105.9576 119.5972 121.9885 109.546 128.2025 102.7161 102.884 104.7794 108.9204 110.9561 106.8909 112.9835 111.9536 103.1484 108.7608 108.4749 115.0429 110.2705 110.706 112.7093 107.826 109.3209 109.0251 108.4674 109.4547 104.4854 107.5541 110.035 113.1578 111.7075 109.6836 124.2468 118.7756 116.793 110.5614 109.8302 110.4224 108.2923 108.8955 108.7871 122.0889 115.8801 122.0079 122.5457 118.2698 119.1833 119.2508 121.1308 119.6134 118.8201 120.4446 120.7334 116.2936 123.0804 120.5791 110.2001 122.7151 127.0848 114.6508 121.8626 123.4855 117.3327 121.4522 121.1077 119.6202 119.5994 120.7804 119.4424 120.3728 120.1845 119.0756 120.3128 120.6107 119.2181 120.151 120.6291 119.254 119.2138 121.5322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -34.8039 -148.8887 87.4365 17.6414 140.2181 -99.3051 38.1327 153.6371 -82.7768 -26.2951 -146.8084 93.7597 -148.8348 33.6475 -133.9154 49.8118 -175.0783 -0.5192 77.4572 -162.1601 -43.2471 -96.0138 24.369 143.2819 0.5671 -179.4144 174.6932 -5.2883 0.3178 -179.304 -0.3445 179.636 0.0068 179.6216 -75.8785 164.4297 45.313 171.4212 51.7294 -67.3873 47.2013 -72.4906 168.3928 -166.6438 18.4598 -49.3109 135.7927 71.4356 -103.4608 5.3085 122.0079 -113.6186 -112.9655 3.7339 128.1073 120.978 -122.3227 2.0508 59.0967 178.5438 -61.4835 174.1755 -66.3774 53.5953 -59.9925 59.4546 179.4274 2.7872 -175.3896 177.7761 -0.4007 175.7576 -3.8415 0.4828 -179.1163 -177.882 1.3065 0.4012 179.5897 -0.5582 179.9466 179.0374 -0.4579 -178.048 -0.4638 2.751 -179.6648 177.9526 0.5376 -2.5536 -179.9687 -176.4678 3.4566 -0.1814 179.743 176.7545 -3.4383 0.6219 -179.5709 -0.3308 -179.9958 179.7457 0.0807 -0.5397 179.9383 179.6526 0.1306 -179.6233 0.4095 0.0407 -179.9265 -179.9383 0.029 -0.4186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2752.4083340039 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 -0.0532706401 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.532704 0.000000 4.588345 10.388745 0.000000 3.043703 11.441053 2.240469 0.000000 5.027898 5.910522 6.357693 6.464787 0.000000 4.223307 9.643325 3.041517 3.676700 6.085167 0.000000 5.481966 9.463348 3.156560 4.487265 6.642640 1.359855 0.000000 5.430609 8.191014 4.858637 5.683021 5.782149 2.190492 2.258936 0.000000 3.214699 10.279515 1.413112 1.415120 5.725684 2.490569 3.207554 4.406205 0.000000 5.006904 11.026837 1.451417 2.360882 6.752642 4.442659 4.599246 6.241587 2.311529 0.000000 3.498549 10.637359 2.403766 2.374640 6.416020 1.451581 2.459203 3.601028 1.539582 3.607307 0.000000 4.058173 11.646962 2.349495 1.438289 6.734484 4.739391 5.292228 6.667207 2.278241 1.546678 3.582057 0.000000 2.778907 8.993522 2.432698 2.463487 4.189840 2.896294 3.661894 4.162600 1.538262 3.093405 2.550951 3.039595 0.000000 6.348897 12.143719 2.411021 3.435281 8.205023 5.331144 5.238167 7.184644 3.526169 1.514186 4.499501 2.582180 4.538024 0.000000 1.768627 8.997596 3.751729 3.059459 3.631788 3.626760 4.648882 4.585745 2.598759 4.256316 3.278613 3.778702 1.400754 5.731520 0.000000 4.046347 7.885824 2.749301 3.624099 3.680627 3.361861 3.678919 4.102082 2.529126 3.378200 3.482575 3.835348 1.399266 4.738027 2.384763 0.000000 2.684880 7.981297 4.864567 4.408135 2.353101 4.556578 5.464790 4.942553 3.875176 5.314396 4.516577 4.948403 2.441414 6.819991 1.390535 2.769428 0.000000 4.544825 6.688348 4.131497 4.823476 2.436570 4.348468 4.658226 4.494873 3.830071 4.631720 4.670580 4.992832 2.444737 5.997329 2.778877 1.388600 2.417451 0.000000 3.992924 6.749384 5.007147 5.130336 1.379218 4.851947 5.458009 4.890246 4.347470 5.461977 5.083497 5.454550 2.812840 6.926347 2.399798 2.393864 1.391072 1.392275 0.000000 4.207778 8.909254 4.174672 4.573581 5.538912 1.346253 2.210561 1.324539 3.425929 5.514426 2.517261 5.691608 3.286494 6.548178 3.595404 3.643887 4.198218 4.243928 4.480776 0.000000 6.029859 8.582554 4.287645 5.568475 6.432590 2.094181 1.321159 1.362329 4.227559 5.702263 3.491842 6.394428 4.284963 6.427954 5.077158 4.065227 5.607711 4.700903 5.430317 2.101203 0.000000 6.233881 4.523705 7.016591 7.472074 1.388901 6.572854 6.906207 5.869756 6.557060 7.511280 7.148465 7.723359 5.069040 8.884503 4.747529 4.269529 3.575097 2.907759 2.392386 5.939033 6.474462 0.000000 7.390142 4.026109 8.025413 8.535528 2.373903 7.866618 8.119468 7.177266 7.681088 8.361324 8.400872 8.616223 6.192430 9.690019 5.905521 5.297657 4.706264 3.910328 3.514876 7.295432 7.693508 1.390345 0.000000 6.525998 4.026339 7.040080 7.697080 2.427161 6.105950 6.312148 4.994615 6.608723 7.772390 6.935803 8.112029 5.239601 9.082725 5.056454 4.406274 4.062068 3.210894 2.972575 5.323501 5.652473 1.393607 2.424317 0.000000 8.624982 2.731285 8.950492 9.674005 3.654231 8.650965 8.743627 7.692712 8.712953 9.359987 9.343791 9.760160 7.276024 10.613580 7.102662 6.261118 5.949599 4.903871 4.710576 8.025868 8.160502 2.406115 1.393338 2.799067 0.000000 7.893435 2.731928 8.070180 8.936321 3.686993 7.079820 7.087724 5.702470 7.776598 8.829732 8.044691 9.311221 6.477575 10.053515 6.409189 5.519264 5.450764 4.359081 4.316410 6.280149 6.263819 2.405391 2.796156 1.391757 2.428515 0.000000 8.826868 1.767318 8.953255 9.834980 4.143415 8.288230 8.268141 7.034799 8.737230 9.554986 9.168723 10.055871 7.380441 10.764418 7.298837 6.337498 6.240191 5.070005 5.012799 7.569024 7.511054 2.756393 2.399796 2.401432 1.390763 1.392209 0.000000 5.308616 10.344971 2.076191 3.112575 6.215349 4.919527 5.001220 6.455006 2.880173 1.094250 4.297505 2.182270 3.136422 2.159123 4.274964 3.041257 5.098615 4.105377 5.021599 5.844512 5.944659 6.909105 7.629437 7.278079 8.607290 8.289356 8.889581 0.000000 2.842693 10.994417 3.321031 2.545885 6.470343 2.063605 3.309659 3.921479 2.155654 4.338898 1.088223 3.945247 2.882481 5.300755 3.134553 4.039313 4.374753 5.073060 5.197527 2.654433 4.140345 7.316890 8.608571 7.143365 9.615568 8.323059 9.471930 5.026486 0.000000 4.375057 11.505802 2.529883 2.663666 7.454381 2.083034 2.659326 4.233118 2.149048 3.662147 1.088999 3.741514 3.469770 4.196046 4.296896 4.309193 5.572110 5.582873 6.107040 3.303252 3.862363 8.154873 9.383751 7.911793 10.294603 8.965444 10.089899 4.527914 1.777513 0.000000 4.720578 12.731532 3.133636 2.050117 7.774949 5.506215 6.042874 7.543601 3.153961 2.215151 4.228014 1.090174 4.084221 2.643422 4.732319 4.918673 5.929905 6.081603 6.511331 6.529403 7.222827 8.794683 9.669155 9.197702 10.826503 10.400847 11.142180 2.949966 4.511875 4.162234 0.000000 3.874926 11.303917 3.063803 2.084131 6.165907 5.292483 5.920420 7.037023 2.817859 2.200156 4.239741 1.093987 3.031056 3.369841 3.507361 3.751198 4.484908 4.681301 4.987962 6.063967 6.898309 7.233177 8.029965 7.793234 9.237003 9.025880 9.667173 2.330722 4.483203 4.603348 1.785695 0.000000 7.035796 11.830839 2.661565 4.235345 8.396994 5.419444 5.051671 7.082875 4.000171 2.156372 4.848263 3.518629 4.917320 1.093007 6.225523 4.848534 7.228238 6.065543 7.152210 6.637453 6.168752 8.918147 9.687507 9.016693 10.493450 9.868185 10.561268 2.503657 5.779382 4.518177 3.716307 4.243660 0.000000 6.894037 12.710596 3.362683 4.033490 8.675640 6.347480 6.304654 8.193097 4.353157 2.147861 5.450488 2.884174 5.230181 1.093943 6.323663 5.411900 7.352955 6.573792 7.455898 7.527478 7.472166 9.398448 10.099501 9.727246 11.054226 10.706872 11.319493 2.489753 6.168877 5.184192 2.703333 3.458913 1.772553 0.000000 6.378293 12.870423 2.678815 3.347799 8.820648 5.247909 5.214614 7.246760 3.609365 2.155080 4.283755 2.795408 4.884818 1.093608 6.016802 5.307146 7.229317 6.641859 7.490893 6.535255 6.490047 9.547479 10.446571 9.669438 11.389647 10.672752 11.477109 3.067027 5.020109 3.753387 2.588700 3.776686 1.778999 1.778556 0.000000 4.911243 8.105166 2.332796 3.855235 4.565085 3.422969 3.355344 4.234552 2.682528 3.007561 3.610070 3.886916 2.135905 4.155074 3.364611 1.081795 3.851179 2.136220 3.373090 3.958859 3.844288 4.950296 5.877063 4.967126 6.695968 5.904161 6.690327 2.631447 4.398365 4.222437 4.913040 3.992697 4.060535 4.883697 4.791574 0.000000 2.802182 8.261407 5.846253 5.113947 2.554492 5.349960 6.355424 5.612361 4.754541 6.250828 5.276045 5.708358 3.423313 7.758198 2.158879 3.851564 1.082208 3.393529 2.143375 4.843351 6.433131 3.838432 4.889451 4.406387 6.159790 5.782232 6.516718 6.064714 4.945007 6.336021 6.615076 5.172378 8.229917 8.249003 8.121955 4.933280 0.000000 5.626787 5.903314 4.727808 5.728659 2.707912 5.026762 5.082732 4.899886 4.678138 5.184149 5.499331 5.763125 3.420116 6.425083 3.861028 2.149927 3.400870 1.082179 2.156273 4.911550 4.977235 2.681381 3.449568 2.927776 4.243042 3.822161 4.380613 4.520578 6.005089 6.341691 6.840902 5.460340 6.333599 6.969577 7.161258 2.464473 4.289616 0.000000 3.562042 9.096283 4.708000 4.618192 5.293378 2.132254 3.236935 2.154512 3.685003 5.925738 2.838220 5.833881 3.370029 7.072709 3.245660 3.963586 3.767895 4.413048 4.311936 1.078920 3.159724 5.843275 7.228307 5.329433 8.050645 6.394868 7.674278 6.255825 2.557437 3.735170 6.654162 6.091685 7.299007 7.990806 7.039978 4.516175 4.212625 5.206146 0.000000 7.074008 8.398472 4.969954 6.486278 7.008035 3.135233 2.101508 2.154961 5.126683 6.336184 4.480648 7.196380 5.168902 6.926465 6.024688 4.736533 6.459090 5.263079 6.106518 3.143184 1.079452 6.857762 7.984669 5.926339 8.284287 6.314132 7.517417 6.503071 5.189788 4.734917 8.017104 7.710019 6.508430 7.963456 7.034343 4.355563 7.303585 5.333793 4.173368 0.000000 7.452399 4.889721 8.250051 8.603622 2.580527 8.388808 8.715452 7.928703 7.896055 8.409736 8.760007 8.562041 6.396588 9.748023 6.036461 5.581938 4.819939 4.233330 3.739741 7.906873 8.420866 2.143460 1.083284 3.399551 2.158644 3.879305 3.389572 7.623033 8.936049 9.741320 9.574083 7.862489 9.818961 10.050364 10.542646 6.200103 4.921891 3.867466 7.784062 8.776332 0.000000 5.867153 4.882741 6.476990 7.080133 2.678484 5.192542 5.469348 3.990882 5.948946 7.354276 6.093651 7.653811 4.666378 8.662693 4.483677 3.994955 3.653354 3.031677 2.800944 4.311362 4.773787 2.154541 3.404260 1.083213 3.882254 2.150885 3.387011 7.000146 6.259044 7.072016 8.726123 7.441948 8.624649 9.389132 9.148331 4.592078 4.048460 3.022079 4.301590 5.139836 4.289695 0.000000 9.536984 2.871282 9.807311 10.542410 4.524550 9.674367 9.738064 8.753320 9.625081 10.119385 10.330269 10.532681 8.188368 11.339680 8.020219 7.148177 6.852249 5.796276 5.620665 9.087646 9.175932 3.390359 2.153196 3.881702 1.082648 3.408428 2.154012 9.301784 10.617567 11.269743 11.581147 9.955894 11.203794 11.711186 12.166150 7.541540 7.025446 5.087203 9.116863 9.261978 2.494145 4.964892 0.000000 8.340364 2.872135 8.349124 9.320654 4.571493 7.060913 6.960493 5.424636 8.083434 9.240609 8.169880 9.789370 6.901708 10.400730 6.909857 5.971315 6.073558 4.968615 5.030127 6.194746 5.981882 3.389619 3.878868 2.150126 3.408390 1.082725 2.155573 8.779395 8.467466 9.039811 10.871298 9.609517 10.152355 11.129140 10.958577 6.265417 6.431626 4.460909 6.384772 5.906836 4.962024 2.480215 4.301004 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2828748 0.0825214 0.0779951 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= 1.37D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.06D-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= 728 728 728 728 728 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97411266238 -2044.97411266 1 2.038179824763e+03 -1.031277503663e+04 3.477269857117e+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. 13652 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= 750000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.41D+02 8.77D+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= 6.60D+01 1.17D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 5.25D-01 4.79D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.63D-03 3.33D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 8.38D-06 2.17D-04. 126 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.76D-08 9.80D-06. 60 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.76D-11 2.76D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.55D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 849 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.142 27.496 334.408 -24.983 -21.716 317.415 478.602 28.423 385.471 -34.880 -32.398 371.785 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT155815.100S Wed Jul 21 03:48:54 2021 -9.51797632e-01 -1.59523819e+00 -9.63070299e-01 4.48141551e+02 2.74958497e+01 3.34408314e+02 -2.49829518e+01 -2.17164490e+01 3.17415041e+02 -10.2604 -0.0014 -0.0008 -0.0004 3.9412 8.3645 13.6811 18.5694 26.2438 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 12.7703 17.6813 26.2024 32.8462 38.3615 44.9005 72.4693 82.6289 85.7684 111.9889 145.0882 169.5114 179.7753 188.1344 193.0220 232.3141 248.7335 266.6960 274.8566 299.3904 326.3610 340.5835 359.6719 378.8547 399.4264 405.9469 422.4452 426.9059 455.2698 465.3889 481.2519 517.9623 555.1487 585.2886 599.4412 638.7235 656.5907 669.5007 678.6863 692.6965 702.1313 704.4728 732.8968 744.0841 747.6600 778.6023 819.9017 826.1199 835.1084 844.6406 857.2112 878.4069 885.6087 899.0665 904.7495 922.6447 941.9273 945.2870 962.0679 963.5292 981.8381 988.7501 1007.2730 1024.7783 1025.5012 1033.9504 1052.4236 1071.2888 1084.1349 1091.1461 1130.6722 1133.9405 1145.5721 1164.8184 1168.6104 1183.5584 1192.5004 1201.3293 1210.4987 1235.4127 1239.6619 1240.7083 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0.000006971 0.000001552 -0.000004380 -0.000003501 0.000007279 0.000007749 -0.000004021 0.000003955 0.000012661 -0.000002295 0.000002794 -0.000007044 0.000004573 0.000003722 -0.000005629 -0.000000577 0.000005560 0.000000149 -0.000000025 0.000000376 -0.000005802 -0.000000404 0.000005105 0.000002296 0.000001494 0.000006977 -0.000000798 0.000002171 -0.000010457 -0.000002848 -0.000001726 0.000004584 0.000003705 -0.000002642 -0.000000518 0.000006055 0.000002707 -0.000007273 -0.000004807 0.000003865 -0.000005570 -0.000007353 0.000000416 -0.000015435 0.000003239 0.000001960 -0.000015954 -0.000001574 0.000000376 -0.000012581 0.000002033 -0.000000196 -0.000005403 0.000001784 0.000002611 0.000008941 -0.000007887 0.000000934 -0.000002664 -0.000001303 -0.000003551 0.000009197 0.000004408 -0.000005827 -0.000000255 0.000014480 0.000004215 0.000002364 -0.000010689 -0.000001066 0.000007763 0.000001339 0.000003263 0.000002273 -0.000006690 -0.000003238 0.000006617 0.000004605 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 21-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_RS/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_RS CONF16 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 2752.4083340039 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 -0.0532706401 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.532704 0.000000 4.588345 10.388745 0.000000 3.043703 11.441053 2.240469 0.000000 5.027898 5.910522 6.357693 6.464787 0.000000 4.223307 9.643325 3.041517 3.676700 6.085167 0.000000 5.481966 9.463348 3.156560 4.487265 6.642640 1.359855 0.000000 5.430609 8.191014 4.858637 5.683021 5.782149 2.190492 2.258936 0.000000 3.214699 10.279515 1.413112 1.415120 5.725684 2.490569 3.207554 4.406205 0.000000 5.006904 11.026837 1.451417 2.360882 6.752642 4.442659 4.599246 6.241587 2.311529 0.000000 3.498549 10.637359 2.403766 2.374640 6.416020 1.451581 2.459203 3.601028 1.539582 3.607307 0.000000 4.058173 11.646962 2.349495 1.438289 6.734484 4.739391 5.292228 6.667207 2.278241 1.546678 3.582057 0.000000 2.778907 8.993522 2.432698 2.463487 4.189840 2.896294 3.661894 4.162600 1.538262 3.093405 2.550951 3.039595 0.000000 6.348897 12.143719 2.411021 3.435281 8.205023 5.331144 5.238167 7.184644 3.526169 1.514186 4.499501 2.582180 4.538024 0.000000 1.768627 8.997596 3.751729 3.059459 3.631788 3.626760 4.648882 4.585745 2.598759 4.256316 3.278613 3.778702 1.400754 5.731520 0.000000 4.046347 7.885824 2.749301 3.624099 3.680627 3.361861 3.678919 4.102082 2.529126 3.378200 3.482575 3.835348 1.399266 4.738027 2.384763 0.000000 2.684880 7.981297 4.864567 4.408135 2.353101 4.556578 5.464790 4.942553 3.875176 5.314396 4.516577 4.948403 2.441414 6.819991 1.390535 2.769428 0.000000 4.544825 6.688348 4.131497 4.823476 2.436570 4.348468 4.658226 4.494873 3.830071 4.631720 4.670580 4.992832 2.444737 5.997329 2.778877 1.388600 2.417451 0.000000 3.992924 6.749384 5.007147 5.130336 1.379218 4.851947 5.458009 4.890246 4.347470 5.461977 5.083497 5.454550 2.812840 6.926347 2.399798 2.393864 1.391072 1.392275 0.000000 4.207778 8.909254 4.174672 4.573581 5.538912 1.346253 2.210561 1.324539 3.425929 5.514426 2.517261 5.691608 3.286494 6.548178 3.595404 3.643887 4.198218 4.243928 4.480776 0.000000 6.029859 8.582554 4.287645 5.568475 6.432590 2.094181 1.321159 1.362329 4.227559 5.702263 3.491842 6.394428 4.284963 6.427954 5.077158 4.065227 5.607711 4.700903 5.430317 2.101203 0.000000 6.233881 4.523705 7.016591 7.472074 1.388901 6.572854 6.906207 5.869756 6.557060 7.511280 7.148465 7.723359 5.069040 8.884503 4.747529 4.269529 3.575097 2.907759 2.392386 5.939033 6.474462 0.000000 7.390142 4.026109 8.025413 8.535528 2.373903 7.866618 8.119468 7.177266 7.681088 8.361324 8.400872 8.616223 6.192430 9.690019 5.905521 5.297657 4.706264 3.910328 3.514876 7.295432 7.693508 1.390345 0.000000 6.525998 4.026339 7.040080 7.697080 2.427161 6.105950 6.312148 4.994615 6.608723 7.772390 6.935803 8.112029 5.239601 9.082725 5.056454 4.406274 4.062068 3.210894 2.972575 5.323501 5.652473 1.393607 2.424317 0.000000 8.624982 2.731285 8.950492 9.674005 3.654231 8.650965 8.743627 7.692712 8.712953 9.359987 9.343791 9.760160 7.276024 10.613580 7.102662 6.261118 5.949599 4.903871 4.710576 8.025868 8.160502 2.406115 1.393338 2.799067 0.000000 7.893435 2.731928 8.070180 8.936321 3.686993 7.079820 7.087724 5.702470 7.776598 8.829732 8.044691 9.311221 6.477575 10.053515 6.409189 5.519264 5.450764 4.359081 4.316410 6.280149 6.263819 2.405391 2.796156 1.391757 2.428515 0.000000 8.826868 1.767318 8.953255 9.834980 4.143415 8.288230 8.268141 7.034799 8.737230 9.554986 9.168723 10.055871 7.380441 10.764418 7.298837 6.337498 6.240191 5.070005 5.012799 7.569024 7.511054 2.756393 2.399796 2.401432 1.390763 1.392209 0.000000 5.308616 10.344971 2.076191 3.112575 6.215349 4.919527 5.001220 6.455006 2.880173 1.094250 4.297505 2.182270 3.136422 2.159123 4.274964 3.041257 5.098615 4.105377 5.021599 5.844512 5.944659 6.909105 7.629437 7.278079 8.607290 8.289356 8.889581 0.000000 2.842693 10.994417 3.321031 2.545885 6.470343 2.063605 3.309659 3.921479 2.155654 4.338898 1.088223 3.945247 2.882481 5.300755 3.134553 4.039313 4.374753 5.073060 5.197527 2.654433 4.140345 7.316890 8.608571 7.143365 9.615568 8.323059 9.471930 5.026486 0.000000 4.375057 11.505802 2.529883 2.663666 7.454381 2.083034 2.659326 4.233118 2.149048 3.662147 1.088999 3.741514 3.469770 4.196046 4.296896 4.309193 5.572110 5.582873 6.107040 3.303252 3.862363 8.154873 9.383751 7.911793 10.294603 8.965444 10.089899 4.527914 1.777513 0.000000 4.720578 12.731532 3.133636 2.050117 7.774949 5.506215 6.042874 7.543601 3.153961 2.215151 4.228014 1.090174 4.084221 2.643422 4.732319 4.918673 5.929905 6.081603 6.511331 6.529403 7.222827 8.794683 9.669155 9.197702 10.826503 10.400847 11.142180 2.949966 4.511875 4.162234 0.000000 3.874926 11.303917 3.063803 2.084131 6.165907 5.292483 5.920420 7.037023 2.817859 2.200156 4.239741 1.093987 3.031056 3.369841 3.507361 3.751198 4.484908 4.681301 4.987962 6.063967 6.898309 7.233177 8.029965 7.793234 9.237003 9.025880 9.667173 2.330722 4.483203 4.603348 1.785695 0.000000 7.035796 11.830839 2.661565 4.235345 8.396994 5.419444 5.051671 7.082875 4.000171 2.156372 4.848263 3.518629 4.917320 1.093007 6.225523 4.848534 7.228238 6.065543 7.152210 6.637453 6.168752 8.918147 9.687507 9.016693 10.493450 9.868185 10.561268 2.503657 5.779382 4.518177 3.716307 4.243660 0.000000 6.894037 12.710596 3.362683 4.033490 8.675640 6.347480 6.304654 8.193097 4.353157 2.147861 5.450488 2.884174 5.230181 1.093943 6.323663 5.411900 7.352955 6.573792 7.455898 7.527478 7.472166 9.398448 10.099501 9.727246 11.054226 10.706872 11.319493 2.489753 6.168877 5.184192 2.703333 3.458913 1.772553 0.000000 6.378293 12.870423 2.678815 3.347799 8.820648 5.247909 5.214614 7.246760 3.609365 2.155080 4.283755 2.795408 4.884818 1.093608 6.016802 5.307146 7.229317 6.641859 7.490893 6.535255 6.490047 9.547479 10.446571 9.669438 11.389647 10.672752 11.477109 3.067027 5.020109 3.753387 2.588700 3.776686 1.778999 1.778556 0.000000 4.911243 8.105166 2.332796 3.855235 4.565085 3.422969 3.355344 4.234552 2.682528 3.007561 3.610070 3.886916 2.135905 4.155074 3.364611 1.081795 3.851179 2.136220 3.373090 3.958859 3.844288 4.950296 5.877063 4.967126 6.695968 5.904161 6.690327 2.631447 4.398365 4.222437 4.913040 3.992697 4.060535 4.883697 4.791574 0.000000 2.802182 8.261407 5.846253 5.113947 2.554492 5.349960 6.355424 5.612361 4.754541 6.250828 5.276045 5.708358 3.423313 7.758198 2.158879 3.851564 1.082208 3.393529 2.143375 4.843351 6.433131 3.838432 4.889451 4.406387 6.159790 5.782232 6.516718 6.064714 4.945007 6.336021 6.615076 5.172378 8.229917 8.249003 8.121955 4.933280 0.000000 5.626787 5.903314 4.727808 5.728659 2.707912 5.026762 5.082732 4.899886 4.678138 5.184149 5.499331 5.763125 3.420116 6.425083 3.861028 2.149927 3.400870 1.082179 2.156273 4.911550 4.977235 2.681381 3.449568 2.927776 4.243042 3.822161 4.380613 4.520578 6.005089 6.341691 6.840902 5.460340 6.333599 6.969577 7.161258 2.464473 4.289616 0.000000 3.562042 9.096283 4.708000 4.618192 5.293378 2.132254 3.236935 2.154512 3.685003 5.925738 2.838220 5.833881 3.370029 7.072709 3.245660 3.963586 3.767895 4.413048 4.311936 1.078920 3.159724 5.843275 7.228307 5.329433 8.050645 6.394868 7.674278 6.255825 2.557437 3.735170 6.654162 6.091685 7.299007 7.990806 7.039978 4.516175 4.212625 5.206146 0.000000 7.074008 8.398472 4.969954 6.486278 7.008035 3.135233 2.101508 2.154961 5.126683 6.336184 4.480648 7.196380 5.168902 6.926465 6.024688 4.736533 6.459090 5.263079 6.106518 3.143184 1.079452 6.857762 7.984669 5.926339 8.284287 6.314132 7.517417 6.503071 5.189788 4.734917 8.017104 7.710019 6.508430 7.963456 7.034343 4.355563 7.303585 5.333793 4.173368 0.000000 7.452399 4.889721 8.250051 8.603622 2.580527 8.388808 8.715452 7.928703 7.896055 8.409736 8.760007 8.562041 6.396588 9.748023 6.036461 5.581938 4.819939 4.233330 3.739741 7.906873 8.420866 2.143460 1.083284 3.399551 2.158644 3.879305 3.389572 7.623033 8.936049 9.741320 9.574083 7.862489 9.818961 10.050364 10.542646 6.200103 4.921891 3.867466 7.784062 8.776332 0.000000 5.867153 4.882741 6.476990 7.080133 2.678484 5.192542 5.469348 3.990882 5.948946 7.354276 6.093651 7.653811 4.666378 8.662693 4.483677 3.994955 3.653354 3.031677 2.800944 4.311362 4.773787 2.154541 3.404260 1.083213 3.882254 2.150885 3.387011 7.000146 6.259044 7.072016 8.726123 7.441948 8.624649 9.389132 9.148331 4.592078 4.048460 3.022079 4.301590 5.139836 4.289695 0.000000 9.536984 2.871282 9.807311 10.542410 4.524550 9.674367 9.738064 8.753320 9.625081 10.119385 10.330269 10.532681 8.188368 11.339680 8.020219 7.148177 6.852249 5.796276 5.620665 9.087646 9.175932 3.390359 2.153196 3.881702 1.082648 3.408428 2.154012 9.301784 10.617567 11.269743 11.581147 9.955894 11.203794 11.711186 12.166150 7.541540 7.025446 5.087203 9.116863 9.261978 2.494145 4.964892 0.000000 8.340364 2.872135 8.349124 9.320654 4.571493 7.060913 6.960493 5.424636 8.083434 9.240609 8.169880 9.789370 6.901708 10.400730 6.909857 5.971315 6.073558 4.968615 5.030127 6.194746 5.981882 3.389619 3.878868 2.150126 3.408390 1.082725 2.155573 8.779395 8.467466 9.039811 10.871298 9.609517 10.152355 11.129140 10.958577 6.265417 6.431626 4.460909 6.384772 5.906836 4.962024 2.480215 4.301004 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2828748 0.0825214 0.0779951 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= 1.37D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.06D-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= 728 723 723 728 728 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97411266233 -2044.97411266219 0.000000000136 -2044.97411266 2 2.038179824552e+03 -1.031277503675e+04 3.477269857445e+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. PT2004.900S Wed Jul 21 03:51:05 2021 GINC-BELVIS4 PAULAPLA 21-Jul-2021 0 Wavefunction difenoconazole_RS CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9741127 RMSD=1.600e-09 Dipole=1.0554479,1.6413875,-0.7550393 Quadrupole=-1.3722222,-4.0067918,5.379014,0.9321474,-4.3613636,-5.6231936 PG=C01 [X(C19H17Cl2N3O3)] 0 2.121806382 1.81918287 2.8161738955 0 -6.6695051297 -1.2085959056 -2.1318811297 0 3.6157089238 -0.4192071211 -0.9001110839 0 4.1836367914 1.0112597016 0.7280550084 0 -2.2107646463 1.8423800633 0.2650867669 0 2.3098463179 -2.1056835448 1.268147767 0 2.2982062554 -3.0355015716 0.2759241593 0 0.405867995 -3.1630352085 1.5029458401 0 3.2209101764 0.0347572527 0.3785346336 0 4.1761675932 0.7134544546 -1.61395667 0 3.3689441177 -1.120024565 1.3859452781 0 4.4808411742 1.7253203587 -0.4845706902 0 1.7866263073 0.5897919445 0.3466438579 0 5.3838914958 0.2455556054 -2.3983236631 0 1.2123020346 1.3493992684 1.3739023812 0 0.9526475118 0.2401328714 -0.7211398706 0 -0.1191797551 1.7488198855 1.3391466081 0 -0.3799707088 0.625126389 -0.7853222923 0 -0.9118527849 1.3786852209 0.2575962307 0 1.1716069987 -2.1940435378 1.9815913027 0 1.1406758921 -3.6446384148 0.4617652381 0 -3.2139634344 1.0820572881 -0.3218954276 0 -4.1091094713 1.7414858961 -1.1567162343 0 -3.368327477 -0.2710070397 -0.0260412113 0 -5.1775990803 1.0403261704 -1.7117810349 0 -4.429035456 -0.9770232226 -0.5858865205 0 -5.3216635969 -0.3123342406 -1.4223376174 0 3.4102571598 1.1137581529 -2.2851661045 0 3.3371871475 -0.7159915238 2.3958848356 0 4.3306410548 -1.6027390417 1.2184809303 0 5.5297388194 2.0196968824 -0.4441407497 0 3.8506206624 2.6164522256 -0.558824918 0 5.1022950622 -0.5397070901 -3.1045314635 0 5.805351436 1.0814089279 -2.9643915516 0 6.1502871952 -0.1441271596 -1.7224804621 0 1.3677793124 -0.3587744731 -1.5206749252 0 -0.5501420708 2.3300345019 2.1439040634 0 -0.9942193815 0.3362352712 -1.628146679 0 0.9552651106 -1.5464257363 2.816968945 0 0.8195627116 -4.4618842263 -0.1660976315 0 -3.9681961 2.7947948331 -1.3669238805 0 -2.6677486103 -0.7712841824 0.6314251546 0 -5.8813041639 1.5426595266 -2.3633840383 0 -4.559260236 -2.028869471 -0.3646306089 Gaussian 16 21-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_RS/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_RS CONF16 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 2752.4083340039 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 -0.0532706401 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.532704 0.000000 4.588345 10.388745 0.000000 3.043703 11.441053 2.240469 0.000000 5.027898 5.910522 6.357693 6.464787 0.000000 4.223307 9.643325 3.041517 3.676700 6.085167 0.000000 5.481966 9.463348 3.156560 4.487265 6.642640 1.359855 0.000000 5.430609 8.191014 4.858637 5.683021 5.782149 2.190492 2.258936 0.000000 3.214699 10.279515 1.413112 1.415120 5.725684 2.490569 3.207554 4.406205 0.000000 5.006904 11.026837 1.451417 2.360882 6.752642 4.442659 4.599246 6.241587 2.311529 0.000000 3.498549 10.637359 2.403766 2.374640 6.416020 1.451581 2.459203 3.601028 1.539582 3.607307 0.000000 4.058173 11.646962 2.349495 1.438289 6.734484 4.739391 5.292228 6.667207 2.278241 1.546678 3.582057 0.000000 2.778907 8.993522 2.432698 2.463487 4.189840 2.896294 3.661894 4.162600 1.538262 3.093405 2.550951 3.039595 0.000000 6.348897 12.143719 2.411021 3.435281 8.205023 5.331144 5.238167 7.184644 3.526169 1.514186 4.499501 2.582180 4.538024 0.000000 1.768627 8.997596 3.751729 3.059459 3.631788 3.626760 4.648882 4.585745 2.598759 4.256316 3.278613 3.778702 1.400754 5.731520 0.000000 4.046347 7.885824 2.749301 3.624099 3.680627 3.361861 3.678919 4.102082 2.529126 3.378200 3.482575 3.835348 1.399266 4.738027 2.384763 0.000000 2.684880 7.981297 4.864567 4.408135 2.353101 4.556578 5.464790 4.942553 3.875176 5.314396 4.516577 4.948403 2.441414 6.819991 1.390535 2.769428 0.000000 4.544825 6.688348 4.131497 4.823476 2.436570 4.348468 4.658226 4.494873 3.830071 4.631720 4.670580 4.992832 2.444737 5.997329 2.778877 1.388600 2.417451 0.000000 3.992924 6.749384 5.007147 5.130336 1.379218 4.851947 5.458009 4.890246 4.347470 5.461977 5.083497 5.454550 2.812840 6.926347 2.399798 2.393864 1.391072 1.392275 0.000000 4.207778 8.909254 4.174672 4.573581 5.538912 1.346253 2.210561 1.324539 3.425929 5.514426 2.517261 5.691608 3.286494 6.548178 3.595404 3.643887 4.198218 4.243928 4.480776 0.000000 6.029859 8.582554 4.287645 5.568475 6.432590 2.094181 1.321159 1.362329 4.227559 5.702263 3.491842 6.394428 4.284963 6.427954 5.077158 4.065227 5.607711 4.700903 5.430317 2.101203 0.000000 6.233881 4.523705 7.016591 7.472074 1.388901 6.572854 6.906207 5.869756 6.557060 7.511280 7.148465 7.723359 5.069040 8.884503 4.747529 4.269529 3.575097 2.907759 2.392386 5.939033 6.474462 0.000000 7.390142 4.026109 8.025413 8.535528 2.373903 7.866618 8.119468 7.177266 7.681088 8.361324 8.400872 8.616223 6.192430 9.690019 5.905521 5.297657 4.706264 3.910328 3.514876 7.295432 7.693508 1.390345 0.000000 6.525998 4.026339 7.040080 7.697080 2.427161 6.105950 6.312148 4.994615 6.608723 7.772390 6.935803 8.112029 5.239601 9.082725 5.056454 4.406274 4.062068 3.210894 2.972575 5.323501 5.652473 1.393607 2.424317 0.000000 8.624982 2.731285 8.950492 9.674005 3.654231 8.650965 8.743627 7.692712 8.712953 9.359987 9.343791 9.760160 7.276024 10.613580 7.102662 6.261118 5.949599 4.903871 4.710576 8.025868 8.160502 2.406115 1.393338 2.799067 0.000000 7.893435 2.731928 8.070180 8.936321 3.686993 7.079820 7.087724 5.702470 7.776598 8.829732 8.044691 9.311221 6.477575 10.053515 6.409189 5.519264 5.450764 4.359081 4.316410 6.280149 6.263819 2.405391 2.796156 1.391757 2.428515 0.000000 8.826868 1.767318 8.953255 9.834980 4.143415 8.288230 8.268141 7.034799 8.737230 9.554986 9.168723 10.055871 7.380441 10.764418 7.298837 6.337498 6.240191 5.070005 5.012799 7.569024 7.511054 2.756393 2.399796 2.401432 1.390763 1.392209 0.000000 5.308616 10.344971 2.076191 3.112575 6.215349 4.919527 5.001220 6.455006 2.880173 1.094250 4.297505 2.182270 3.136422 2.159123 4.274964 3.041257 5.098615 4.105377 5.021599 5.844512 5.944659 6.909105 7.629437 7.278079 8.607290 8.289356 8.889581 0.000000 2.842693 10.994417 3.321031 2.545885 6.470343 2.063605 3.309659 3.921479 2.155654 4.338898 1.088223 3.945247 2.882481 5.300755 3.134553 4.039313 4.374753 5.073060 5.197527 2.654433 4.140345 7.316890 8.608571 7.143365 9.615568 8.323059 9.471930 5.026486 0.000000 4.375057 11.505802 2.529883 2.663666 7.454381 2.083034 2.659326 4.233118 2.149048 3.662147 1.088999 3.741514 3.469770 4.196046 4.296896 4.309193 5.572110 5.582873 6.107040 3.303252 3.862363 8.154873 9.383751 7.911793 10.294603 8.965444 10.089899 4.527914 1.777513 0.000000 4.720578 12.731532 3.133636 2.050117 7.774949 5.506215 6.042874 7.543601 3.153961 2.215151 4.228014 1.090174 4.084221 2.643422 4.732319 4.918673 5.929905 6.081603 6.511331 6.529403 7.222827 8.794683 9.669155 9.197702 10.826503 10.400847 11.142180 2.949966 4.511875 4.162234 0.000000 3.874926 11.303917 3.063803 2.084131 6.165907 5.292483 5.920420 7.037023 2.817859 2.200156 4.239741 1.093987 3.031056 3.369841 3.507361 3.751198 4.484908 4.681301 4.987962 6.063967 6.898309 7.233177 8.029965 7.793234 9.237003 9.025880 9.667173 2.330722 4.483203 4.603348 1.785695 0.000000 7.035796 11.830839 2.661565 4.235345 8.396994 5.419444 5.051671 7.082875 4.000171 2.156372 4.848263 3.518629 4.917320 1.093007 6.225523 4.848534 7.228238 6.065543 7.152210 6.637453 6.168752 8.918147 9.687507 9.016693 10.493450 9.868185 10.561268 2.503657 5.779382 4.518177 3.716307 4.243660 0.000000 6.894037 12.710596 3.362683 4.033490 8.675640 6.347480 6.304654 8.193097 4.353157 2.147861 5.450488 2.884174 5.230181 1.093943 6.323663 5.411900 7.352955 6.573792 7.455898 7.527478 7.472166 9.398448 10.099501 9.727246 11.054226 10.706872 11.319493 2.489753 6.168877 5.184192 2.703333 3.458913 1.772553 0.000000 6.378293 12.870423 2.678815 3.347799 8.820648 5.247909 5.214614 7.246760 3.609365 2.155080 4.283755 2.795408 4.884818 1.093608 6.016802 5.307146 7.229317 6.641859 7.490893 6.535255 6.490047 9.547479 10.446571 9.669438 11.389647 10.672752 11.477109 3.067027 5.020109 3.753387 2.588700 3.776686 1.778999 1.778556 0.000000 4.911243 8.105166 2.332796 3.855235 4.565085 3.422969 3.355344 4.234552 2.682528 3.007561 3.610070 3.886916 2.135905 4.155074 3.364611 1.081795 3.851179 2.136220 3.373090 3.958859 3.844288 4.950296 5.877063 4.967126 6.695968 5.904161 6.690327 2.631447 4.398365 4.222437 4.913040 3.992697 4.060535 4.883697 4.791574 0.000000 2.802182 8.261407 5.846253 5.113947 2.554492 5.349960 6.355424 5.612361 4.754541 6.250828 5.276045 5.708358 3.423313 7.758198 2.158879 3.851564 1.082208 3.393529 2.143375 4.843351 6.433131 3.838432 4.889451 4.406387 6.159790 5.782232 6.516718 6.064714 4.945007 6.336021 6.615076 5.172378 8.229917 8.249003 8.121955 4.933280 0.000000 5.626787 5.903314 4.727808 5.728659 2.707912 5.026762 5.082732 4.899886 4.678138 5.184149 5.499331 5.763125 3.420116 6.425083 3.861028 2.149927 3.400870 1.082179 2.156273 4.911550 4.977235 2.681381 3.449568 2.927776 4.243042 3.822161 4.380613 4.520578 6.005089 6.341691 6.840902 5.460340 6.333599 6.969577 7.161258 2.464473 4.289616 0.000000 3.562042 9.096283 4.708000 4.618192 5.293378 2.132254 3.236935 2.154512 3.685003 5.925738 2.838220 5.833881 3.370029 7.072709 3.245660 3.963586 3.767895 4.413048 4.311936 1.078920 3.159724 5.843275 7.228307 5.329433 8.050645 6.394868 7.674278 6.255825 2.557437 3.735170 6.654162 6.091685 7.299007 7.990806 7.039978 4.516175 4.212625 5.206146 0.000000 7.074008 8.398472 4.969954 6.486278 7.008035 3.135233 2.101508 2.154961 5.126683 6.336184 4.480648 7.196380 5.168902 6.926465 6.024688 4.736533 6.459090 5.263079 6.106518 3.143184 1.079452 6.857762 7.984669 5.926339 8.284287 6.314132 7.517417 6.503071 5.189788 4.734917 8.017104 7.710019 6.508430 7.963456 7.034343 4.355563 7.303585 5.333793 4.173368 0.000000 7.452399 4.889721 8.250051 8.603622 2.580527 8.388808 8.715452 7.928703 7.896055 8.409736 8.760007 8.562041 6.396588 9.748023 6.036461 5.581938 4.819939 4.233330 3.739741 7.906873 8.420866 2.143460 1.083284 3.399551 2.158644 3.879305 3.389572 7.623033 8.936049 9.741320 9.574083 7.862489 9.818961 10.050364 10.542646 6.200103 4.921891 3.867466 7.784062 8.776332 0.000000 5.867153 4.882741 6.476990 7.080133 2.678484 5.192542 5.469348 3.990882 5.948946 7.354276 6.093651 7.653811 4.666378 8.662693 4.483677 3.994955 3.653354 3.031677 2.800944 4.311362 4.773787 2.154541 3.404260 1.083213 3.882254 2.150885 3.387011 7.000146 6.259044 7.072016 8.726123 7.441948 8.624649 9.389132 9.148331 4.592078 4.048460 3.022079 4.301590 5.139836 4.289695 0.000000 9.536984 2.871282 9.807311 10.542410 4.524550 9.674367 9.738064 8.753320 9.625081 10.119385 10.330269 10.532681 8.188368 11.339680 8.020219 7.148177 6.852249 5.796276 5.620665 9.087646 9.175932 3.390359 2.153196 3.881702 1.082648 3.408428 2.154012 9.301784 10.617567 11.269743 11.581147 9.955894 11.203794 11.711186 12.166150 7.541540 7.025446 5.087203 9.116863 9.261978 2.494145 4.964892 0.000000 8.340364 2.872135 8.349124 9.320654 4.571493 7.060913 6.960493 5.424636 8.083434 9.240609 8.169880 9.789370 6.901708 10.400730 6.909857 5.971315 6.073558 4.968615 5.030127 6.194746 5.981882 3.389619 3.878868 2.150126 3.408390 1.082725 2.155573 8.779395 8.467466 9.039811 10.871298 9.609517 10.152355 11.129140 10.958577 6.265417 6.431626 4.460909 6.384772 5.906836 4.962024 2.480215 4.301004 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2828748 0.0825214 0.0779951 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= 1.37D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.06D-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= 728 723 723 728 728 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97411266233 -2044.97411266 1 2.038179824175e+03 -1.031277503556e+04 3.477269856628e+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 4.6263 268.00 0.0323 0.000 103 107 0.12290 104 107 0.10167 105 106 0.66518 -2044.80409794 2 Singlet-A 4.8782 254.16 0.3721 0.000 105 107 0.68809 3 Singlet-A 4.9761 249.16 0.0127 0.000 101 107 0.14933 103 106 0.13806 103 107 -0.16026 104 106 -0.16555 104 107 -0.11527 105 108 0.57100 105 109 -0.12895 4 Singlet-A 5.3008 233.90 0.0044 0.000 103 106 -0.26404 103 107 0.15975 104 106 0.42817 105 108 0.34230 105 109 0.29189 5 Singlet-A 5.3775 230.56 0.0077 0.000 104 106 -0.25035 104 107 -0.33187 104 108 0.11141 105 109 0.53126 6 Singlet-A 5.5185 224.67 0.2593 0.000 101 107 -0.12095 103 106 0.20352 103 107 -0.19380 103 108 -0.15765 104 106 0.33963 104 107 -0.26888 104 108 0.30625 105 106 0.14585 105 109 -0.11468 105 110 -0.15349 7 Singlet-A 5.5593 223.02 0.0142 0.000 104 108 0.14633 104 110 0.11470 105 110 0.65471 8 Singlet-A 5.6081 221.08 0.0308 0.000 103 106 0.43355 103 107 0.31608 103 108 0.13030 104 106 0.20129 104 107 -0.17664 104 108 -0.25138 105 110 0.13489 9 Singlet-A 5.6971 217.63 0.0022 0.000 104 107 0.10002 104 113 0.11371 105 111 0.58577 105 113 -0.27127 10 Singlet-A 5.7508 215.60 0.0254 0.000 99 106 -0.10316 101 108 0.10901 102 106 0.50465 102 108 -0.14022 103 106 0.21691 104 107 0.25750 105 109 0.11218 PT69723.400S Wed Jul 21 05:03:55 2021 GINC-BELVIS4 PAULAPLA 21-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9741127 RMSD=4.328e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 2.121806382 1.81918287 2.8161738955 0 -6.6695051297 -1.2085959056 -2.1318811297 0 3.6157089238 -0.4192071211 -0.9001110839 0 4.1836367914 1.0112597016 0.7280550084 0 -2.2107646463 1.8423800633 0.2650867669 0 2.3098463179 -2.1056835448 1.268147767 0 2.2982062554 -3.0355015716 0.2759241593 0 0.405867995 -3.1630352085 1.5029458401 0 3.2209101764 0.0347572527 0.3785346336 0 4.1761675932 0.7134544546 -1.61395667 0 3.3689441177 -1.120024565 1.3859452781 0 4.4808411742 1.7253203587 -0.4845706902 0 1.7866263073 0.5897919445 0.3466438579 0 5.3838914958 0.2455556054 -2.3983236631 0 1.2123020346 1.3493992684 1.3739023812 0 0.9526475118 0.2401328714 -0.7211398706 0 -0.1191797551 1.7488198855 1.3391466081 0 -0.3799707088 0.625126389 -0.7853222923 0 -0.9118527849 1.3786852209 0.2575962307 0 1.1716069987 -2.1940435378 1.9815913027 0 1.1406758921 -3.6446384148 0.4617652381 0 -3.2139634344 1.0820572881 -0.3218954276 0 -4.1091094713 1.7414858961 -1.1567162343 0 -3.368327477 -0.2710070397 -0.0260412113 0 -5.1775990803 1.0403261704 -1.7117810349 0 -4.429035456 -0.9770232226 -0.5858865205 0 -5.3216635969 -0.3123342406 -1.4223376174 0 3.4102571598 1.1137581529 -2.2851661045 0 3.3371871475 -0.7159915238 2.3958848356 0 4.3306410548 -1.6027390417 1.2184809303 0 5.5297388194 2.0196968824 -0.4441407497 0 3.8506206624 2.6164522256 -0.558824918 0 5.1022950622 -0.5397070901 -3.1045314635 0 5.805351436 1.0814089279 -2.9643915516 0 6.1502871952 -0.1441271596 -1.7224804621 0 1.3677793124 -0.3587744731 -1.5206749252 0 -0.5501420708 2.3300345019 2.1439040634 0 -0.9942193815 0.3362352712 -1.628146679 0 0.9552651106 -1.5464257363 2.816968945 0 0.8195627116 -4.4618842263 -0.1660976315 0 -3.9681961 2.7947948331 -1.3669238805 0 -2.6677486103 -0.7712841824 0.6314251546 0 -5.8813041639 1.5426595266 -2.3633840383 0 -4.559260236 -2.028869471 -0.3646306089 Gaussian 16 21-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_RS/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_RS CONF16 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 2752.4083340039 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 -0.0532706401 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.532704 0.000000 4.588345 10.388745 0.000000 3.043703 11.441053 2.240469 0.000000 5.027898 5.910522 6.357693 6.464787 0.000000 4.223307 9.643325 3.041517 3.676700 6.085167 0.000000 5.481966 9.463348 3.156560 4.487265 6.642640 1.359855 0.000000 5.430609 8.191014 4.858637 5.683021 5.782149 2.190492 2.258936 0.000000 3.214699 10.279515 1.413112 1.415120 5.725684 2.490569 3.207554 4.406205 0.000000 5.006904 11.026837 1.451417 2.360882 6.752642 4.442659 4.599246 6.241587 2.311529 0.000000 3.498549 10.637359 2.403766 2.374640 6.416020 1.451581 2.459203 3.601028 1.539582 3.607307 0.000000 4.058173 11.646962 2.349495 1.438289 6.734484 4.739391 5.292228 6.667207 2.278241 1.546678 3.582057 0.000000 2.778907 8.993522 2.432698 2.463487 4.189840 2.896294 3.661894 4.162600 1.538262 3.093405 2.550951 3.039595 0.000000 6.348897 12.143719 2.411021 3.435281 8.205023 5.331144 5.238167 7.184644 3.526169 1.514186 4.499501 2.582180 4.538024 0.000000 1.768627 8.997596 3.751729 3.059459 3.631788 3.626760 4.648882 4.585745 2.598759 4.256316 3.278613 3.778702 1.400754 5.731520 0.000000 4.046347 7.885824 2.749301 3.624099 3.680627 3.361861 3.678919 4.102082 2.529126 3.378200 3.482575 3.835348 1.399266 4.738027 2.384763 0.000000 2.684880 7.981297 4.864567 4.408135 2.353101 4.556578 5.464790 4.942553 3.875176 5.314396 4.516577 4.948403 2.441414 6.819991 1.390535 2.769428 0.000000 4.544825 6.688348 4.131497 4.823476 2.436570 4.348468 4.658226 4.494873 3.830071 4.631720 4.670580 4.992832 2.444737 5.997329 2.778877 1.388600 2.417451 0.000000 3.992924 6.749384 5.007147 5.130336 1.379218 4.851947 5.458009 4.890246 4.347470 5.461977 5.083497 5.454550 2.812840 6.926347 2.399798 2.393864 1.391072 1.392275 0.000000 4.207778 8.909254 4.174672 4.573581 5.538912 1.346253 2.210561 1.324539 3.425929 5.514426 2.517261 5.691608 3.286494 6.548178 3.595404 3.643887 4.198218 4.243928 4.480776 0.000000 6.029859 8.582554 4.287645 5.568475 6.432590 2.094181 1.321159 1.362329 4.227559 5.702263 3.491842 6.394428 4.284963 6.427954 5.077158 4.065227 5.607711 4.700903 5.430317 2.101203 0.000000 6.233881 4.523705 7.016591 7.472074 1.388901 6.572854 6.906207 5.869756 6.557060 7.511280 7.148465 7.723359 5.069040 8.884503 4.747529 4.269529 3.575097 2.907759 2.392386 5.939033 6.474462 0.000000 7.390142 4.026109 8.025413 8.535528 2.373903 7.866618 8.119468 7.177266 7.681088 8.361324 8.400872 8.616223 6.192430 9.690019 5.905521 5.297657 4.706264 3.910328 3.514876 7.295432 7.693508 1.390345 0.000000 6.525998 4.026339 7.040080 7.697080 2.427161 6.105950 6.312148 4.994615 6.608723 7.772390 6.935803 8.112029 5.239601 9.082725 5.056454 4.406274 4.062068 3.210894 2.972575 5.323501 5.652473 1.393607 2.424317 0.000000 8.624982 2.731285 8.950492 9.674005 3.654231 8.650965 8.743627 7.692712 8.712953 9.359987 9.343791 9.760160 7.276024 10.613580 7.102662 6.261118 5.949599 4.903871 4.710576 8.025868 8.160502 2.406115 1.393338 2.799067 0.000000 7.893435 2.731928 8.070180 8.936321 3.686993 7.079820 7.087724 5.702470 7.776598 8.829732 8.044691 9.311221 6.477575 10.053515 6.409189 5.519264 5.450764 4.359081 4.316410 6.280149 6.263819 2.405391 2.796156 1.391757 2.428515 0.000000 8.826868 1.767318 8.953255 9.834980 4.143415 8.288230 8.268141 7.034799 8.737230 9.554986 9.168723 10.055871 7.380441 10.764418 7.298837 6.337498 6.240191 5.070005 5.012799 7.569024 7.511054 2.756393 2.399796 2.401432 1.390763 1.392209 0.000000 5.308616 10.344971 2.076191 3.112575 6.215349 4.919527 5.001220 6.455006 2.880173 1.094250 4.297505 2.182270 3.136422 2.159123 4.274964 3.041257 5.098615 4.105377 5.021599 5.844512 5.944659 6.909105 7.629437 7.278079 8.607290 8.289356 8.889581 0.000000 2.842693 10.994417 3.321031 2.545885 6.470343 2.063605 3.309659 3.921479 2.155654 4.338898 1.088223 3.945247 2.882481 5.300755 3.134553 4.039313 4.374753 5.073060 5.197527 2.654433 4.140345 7.316890 8.608571 7.143365 9.615568 8.323059 9.471930 5.026486 0.000000 4.375057 11.505802 2.529883 2.663666 7.454381 2.083034 2.659326 4.233118 2.149048 3.662147 1.088999 3.741514 3.469770 4.196046 4.296896 4.309193 5.572110 5.582873 6.107040 3.303252 3.862363 8.154873 9.383751 7.911793 10.294603 8.965444 10.089899 4.527914 1.777513 0.000000 4.720578 12.731532 3.133636 2.050117 7.774949 5.506215 6.042874 7.543601 3.153961 2.215151 4.228014 1.090174 4.084221 2.643422 4.732319 4.918673 5.929905 6.081603 6.511331 6.529403 7.222827 8.794683 9.669155 9.197702 10.826503 10.400847 11.142180 2.949966 4.511875 4.162234 0.000000 3.874926 11.303917 3.063803 2.084131 6.165907 5.292483 5.920420 7.037023 2.817859 2.200156 4.239741 1.093987 3.031056 3.369841 3.507361 3.751198 4.484908 4.681301 4.987962 6.063967 6.898309 7.233177 8.029965 7.793234 9.237003 9.025880 9.667173 2.330722 4.483203 4.603348 1.785695 0.000000 7.035796 11.830839 2.661565 4.235345 8.396994 5.419444 5.051671 7.082875 4.000171 2.156372 4.848263 3.518629 4.917320 1.093007 6.225523 4.848534 7.228238 6.065543 7.152210 6.637453 6.168752 8.918147 9.687507 9.016693 10.493450 9.868185 10.561268 2.503657 5.779382 4.518177 3.716307 4.243660 0.000000 6.894037 12.710596 3.362683 4.033490 8.675640 6.347480 6.304654 8.193097 4.353157 2.147861 5.450488 2.884174 5.230181 1.093943 6.323663 5.411900 7.352955 6.573792 7.455898 7.527478 7.472166 9.398448 10.099501 9.727246 11.054226 10.706872 11.319493 2.489753 6.168877 5.184192 2.703333 3.458913 1.772553 0.000000 6.378293 12.870423 2.678815 3.347799 8.820648 5.247909 5.214614 7.246760 3.609365 2.155080 4.283755 2.795408 4.884818 1.093608 6.016802 5.307146 7.229317 6.641859 7.490893 6.535255 6.490047 9.547479 10.446571 9.669438 11.389647 10.672752 11.477109 3.067027 5.020109 3.753387 2.588700 3.776686 1.778999 1.778556 0.000000 4.911243 8.105166 2.332796 3.855235 4.565085 3.422969 3.355344 4.234552 2.682528 3.007561 3.610070 3.886916 2.135905 4.155074 3.364611 1.081795 3.851179 2.136220 3.373090 3.958859 3.844288 4.950296 5.877063 4.967126 6.695968 5.904161 6.690327 2.631447 4.398365 4.222437 4.913040 3.992697 4.060535 4.883697 4.791574 0.000000 2.802182 8.261407 5.846253 5.113947 2.554492 5.349960 6.355424 5.612361 4.754541 6.250828 5.276045 5.708358 3.423313 7.758198 2.158879 3.851564 1.082208 3.393529 2.143375 4.843351 6.433131 3.838432 4.889451 4.406387 6.159790 5.782232 6.516718 6.064714 4.945007 6.336021 6.615076 5.172378 8.229917 8.249003 8.121955 4.933280 0.000000 5.626787 5.903314 4.727808 5.728659 2.707912 5.026762 5.082732 4.899886 4.678138 5.184149 5.499331 5.763125 3.420116 6.425083 3.861028 2.149927 3.400870 1.082179 2.156273 4.911550 4.977235 2.681381 3.449568 2.927776 4.243042 3.822161 4.380613 4.520578 6.005089 6.341691 6.840902 5.460340 6.333599 6.969577 7.161258 2.464473 4.289616 0.000000 3.562042 9.096283 4.708000 4.618192 5.293378 2.132254 3.236935 2.154512 3.685003 5.925738 2.838220 5.833881 3.370029 7.072709 3.245660 3.963586 3.767895 4.413048 4.311936 1.078920 3.159724 5.843275 7.228307 5.329433 8.050645 6.394868 7.674278 6.255825 2.557437 3.735170 6.654162 6.091685 7.299007 7.990806 7.039978 4.516175 4.212625 5.206146 0.000000 7.074008 8.398472 4.969954 6.486278 7.008035 3.135233 2.101508 2.154961 5.126683 6.336184 4.480648 7.196380 5.168902 6.926465 6.024688 4.736533 6.459090 5.263079 6.106518 3.143184 1.079452 6.857762 7.984669 5.926339 8.284287 6.314132 7.517417 6.503071 5.189788 4.734917 8.017104 7.710019 6.508430 7.963456 7.034343 4.355563 7.303585 5.333793 4.173368 0.000000 7.452399 4.889721 8.250051 8.603622 2.580527 8.388808 8.715452 7.928703 7.896055 8.409736 8.760007 8.562041 6.396588 9.748023 6.036461 5.581938 4.819939 4.233330 3.739741 7.906873 8.420866 2.143460 1.083284 3.399551 2.158644 3.879305 3.389572 7.623033 8.936049 9.741320 9.574083 7.862489 9.818961 10.050364 10.542646 6.200103 4.921891 3.867466 7.784062 8.776332 0.000000 5.867153 4.882741 6.476990 7.080133 2.678484 5.192542 5.469348 3.990882 5.948946 7.354276 6.093651 7.653811 4.666378 8.662693 4.483677 3.994955 3.653354 3.031677 2.800944 4.311362 4.773787 2.154541 3.404260 1.083213 3.882254 2.150885 3.387011 7.000146 6.259044 7.072016 8.726123 7.441948 8.624649 9.389132 9.148331 4.592078 4.048460 3.022079 4.301590 5.139836 4.289695 0.000000 9.536984 2.871282 9.807311 10.542410 4.524550 9.674367 9.738064 8.753320 9.625081 10.119385 10.330269 10.532681 8.188368 11.339680 8.020219 7.148177 6.852249 5.796276 5.620665 9.087646 9.175932 3.390359 2.153196 3.881702 1.082648 3.408428 2.154012 9.301784 10.617567 11.269743 11.581147 9.955894 11.203794 11.711186 12.166150 7.541540 7.025446 5.087203 9.116863 9.261978 2.494145 4.964892 0.000000 8.340364 2.872135 8.349124 9.320654 4.571493 7.060913 6.960493 5.424636 8.083434 9.240609 8.169880 9.789370 6.901708 10.400730 6.909857 5.971315 6.073558 4.968615 5.030127 6.194746 5.981882 3.389619 3.878868 2.150126 3.408390 1.082725 2.155573 8.779395 8.467466 9.039811 10.871298 9.609517 10.152355 11.129140 10.958577 6.265417 6.431626 4.460909 6.384772 5.906836 4.962024 2.480215 4.301004 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2828748 0.0825214 0.0779951 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1222 RedAO= T EigKep= 1.10D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 9.49D-07 NBFU= 1216 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= 1350 1344 1344 1350 1350 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97894983809 -2045.06226519887 -0.083315360784 -2045.06217224853 0.000092950340 -2045.06279616681 -0.000623918279 -2045.06285247911 -0.000056312298 -2045.06286005164 -0.000007572528 -2045.06286075717 -0.000000705531 -2045.06286079787 -0.000000040704 -2045.06286080522 -0.000000007345 -2045.06286080571 -0.000000000489 -2045.06286080577 -0.000000000059 -2045.06286080605 -0.000000000285 -2045.06286080625 -0.000000000199 -2045.06286081 13 2.037770087732e+03 -1.031292216331e+04 3.477737972686e+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. PT63525S Wed Jul 21 06:10:12 2021 GINC-BELVIS4 PAULAPLA 21-Jul-2021 0 Single Point difenoconazole_RS CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0628608 RMSD=2.150e-09 Dipole=1.058123,1.6364852,-0.7098656 Quadrupole=-1.5361356,-3.7365231,5.2726587,0.5416259,-4.3905725,-5.462837 PG=C01 [X(C19H17Cl2N3O3)] 0 2.121806382 1.81918287 2.8161738955 0 -6.6695051297 -1.2085959056 -2.1318811297 0 3.6157089238 -0.4192071211 -0.9001110839 0 4.1836367914 1.0112597016 0.7280550084 0 -2.2107646463 1.8423800633 0.2650867669 0 2.3098463179 -2.1056835448 1.268147767 0 2.2982062554 -3.0355015716 0.2759241593 0 0.405867995 -3.1630352085 1.5029458401 0 3.2209101764 0.0347572527 0.3785346336 0 4.1761675932 0.7134544546 -1.61395667 0 3.3689441177 -1.120024565 1.3859452781 0 4.4808411742 1.7253203587 -0.4845706902 0 1.7866263073 0.5897919445 0.3466438579 0 5.3838914958 0.2455556054 -2.3983236631 0 1.2123020346 1.3493992684 1.3739023812 0 0.9526475118 0.2401328714 -0.7211398706 0 -0.1191797551 1.7488198855 1.3391466081 0 -0.3799707088 0.625126389 -0.7853222923 0 -0.9118527849 1.3786852209 0.2575962307 0 1.1716069987 -2.1940435378 1.9815913027 0 1.1406758921 -3.6446384148 0.4617652381 0 -3.2139634344 1.0820572881 -0.3218954276 0 -4.1091094713 1.7414858961 -1.1567162343 0 -3.368327477 -0.2710070397 -0.0260412113 0 -5.1775990803 1.0403261704 -1.7117810349 0 -4.429035456 -0.9770232226 -0.5858865205 0 -5.3216635969 -0.3123342406 -1.4223376174 0 3.4102571598 1.1137581529 -2.2851661045 0 3.3371871475 -0.7159915238 2.3958848356 0 4.3306410548 -1.6027390417 1.2184809303 0 5.5297388194 2.0196968824 -0.4441407497 0 3.8506206624 2.6164522256 -0.558824918 0 5.1022950622 -0.5397070901 -3.1045314635 0 5.805351436 1.0814089279 -2.9643915516 0 6.1502871952 -0.1441271596 -1.7224804621 0 1.3677793124 -0.3587744731 -1.5206749252 0 -0.5501420708 2.3300345019 2.1439040634 0 -0.9942193815 0.3362352712 -1.628146679 0 0.9552651106 -1.5464257363 2.816968945 0 0.8195627116 -4.4618842263 -0.1660976315 0 -3.9681961 2.7947948331 -1.3669238805 0 -2.6677486103 -0.7712841824 0.6314251546 0 -5.8813041639 1.5426595266 -2.3633840383 0 -4.559260236 -2.028869471 -0.3646306089