Gaussian 16 GINC-DUBNIO PAULAPLA Optimization tebuconazole CONF36 octanol EM64L-G16RevC.01 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 82 82 602 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C16H22ClN3O)] C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 285.6436999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0655,2.9106,-.7956;-2.4892,-.8332,1.69;-1.3002,-2.5141,-.338;-.2868,-2.466,-1.2055;.1479,-3.9447,.4168;-2.4069,-.381,.3522;-3.649,.5151,.0089;-1.0838,.3819,.0874;-2.4647,-1.67,-.4807;-3.7832,1.639,1.0446;-3.5158,1.15,-1.379;-4.9475,-.3001,.0462;.0811,.0602,1.0319;1.3338,.7658,.5914;-1.0278,-3.3983,.624;2.3688,.0739,-.0293;1.4804,2.1401,.7707;.5576,-3.3396,-.7151;3.5193,.7213,-.4567;2.6186,2.8074,.3464;3.633,2.0879,-.2663;-1.2568,1.4584,.1504;-.7672,.2041,-.9428;-3.3291,-2.2649,-.1887;-2.5628,-1.4477,-1.5409;-2.8771,2.2385,1.1529;-4.0609,1.2665,2.0326;-4.5758,2.3252,.7411;-2.691,1.8608,-1.4403;-4.4273,1.7002,-1.6213;-3.3752,.4125,-2.1712;-5.0412,-.8843,.963;-5.8076,.371,.0022;-5.043,-.9814,-.8009;.2753,-1.01,1.0904;-.164,.3808,2.0474;-2.3813,-.0884,2.2903;-1.7045,-3.6126,1.4355;2.2855,-.9952,-.1795;.6959,2.7082,1.257;1.5004,-3.5516,-1.1955;4.3144,.1614,-.9305;2.7127,3.8744,.4973; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2609231/Gau-64789.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609231/" chk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF36/opt- #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 tebuconazole CONF36 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 35 16 14 14 14 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 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 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 (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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7347 1.4146 0.9627 1.3348 1.4454 1.3347 1.3101 1.313 1.3473 1.5696 1.55 1.5358 1.5342 1.532 1.5336 1.5338 1.0921 1.0924 1.0892 1.0876 1.0919 1.0918 1.0914 1.0905 1.092 1.0915 1.0911 1.0918 1.0913 1.5037 1.0893 1.0927 1.3911 1.3937 1.0781 1.3876 1.0828 1.386 1.0838 1.0792 1.3845 1.0817 1.3863 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 109.6301 121.7662 109.7195 128.4948 102.8272 102.5886 110.0753 111.6251 104.0263 110.9275 109.3133 110.6499 109.8654 111.4622 111.1801 108.3929 107.3892 108.42 116.0963 109.8827 109.1653 106.952 109.0586 105.1124 113.9713 107.0972 106.7507 110.0553 111.1315 107.5401 113.3626 112.5358 109.661 107.9791 106.5534 106.3459 112.7625 109.7123 112.87 106.8853 107.59 106.6699 112.1959 109.8352 112.7709 107.1761 108.0833 106.4695 110.7245 111.9976 109.9003 109.1605 108.7483 106.1621 121.1433 120.8395 118.0059 110.1599 123.1066 126.7318 121.4859 119.7142 118.7985 121.4518 119.9008 118.6463 114.7047 121.8344 123.4596 119.0933 120.1847 120.722 119.0978 120.2422 120.6593 119.599 119.5363 120.8643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 -67.964 55.6756 175.0196 178.6145 0.0953 -95.8889 142.1454 27.1936 82.33 -39.6357 -154.5875 -0.0778 -179.6375 -178.4692 1.9711 -0.085 179.5117 0.0235 179.5633 0.0405 -179.5487 53.4568 173.6251 -65.2802 -70.588 49.5803 170.675 167.1293 -72.7024 48.3923 23.2023 -98.2905 146.9252 146.3585 24.8658 -89.9185 -92.1399 146.3674 31.5831 -68.0301 52.29 171.306 174.4246 -65.2553 53.7607 51.9756 172.2957 -68.6883 54.6345 -68.2725 173.575 -67.3794 169.7137 51.5612 175.6796 52.7726 -65.3799 -65.5146 175.4772 56.6715 55.5173 -63.4909 177.7035 171.7936 52.7854 -66.0203 49.7429 168.8364 -72.5906 -70.471 48.6225 167.1955 172.6057 -68.3008 50.2721 174.732 52.637 -65.1067 -62.2293 175.6758 57.9321 50.9537 -71.1412 171.1151 -105.3338 73.4236 18.4069 -162.8358 133.8192 -47.4234 179.02 -1.4249 0.2285 179.7836 -178.7485 1.6348 0.0469 -179.5698 -0.3673 179.5556 -179.9264 -0.0034 -0.1764 -179.8795 179.445 -0.2581 -179.9974 0.2318 0.0801 -179.6907 -179.7365 0.0344 -0.0346 179.7363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 623 A 602 A 949 623 1845.8581573168 43 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= 602 RedAO= T EigKep= 1.06D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 8.80D-07 NBFU= 600 Berny optimization. local minimum Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00268 0.00322 0.00337 0.00360 0.00443 0.00644 0.00760 0.01363 0.01416 0.01703 0.01821 0.02154 0.02228 0.02248 0.02256 0.02271 0.02278 0.02287 0.02310 0.02623 0.02652 0.02905 0.03592 0.04175 0.04312 0.04586 0.04725 0.04882 0.05131 0.05192 0.05277 0.05321 0.05357 0.05427 0.05519 0.05636 0.05643 0.05662 0.06116 0.07522 0.08891 0.09039 0.09502 0.09984 0.12631 0.12935 0.13203 0.14545 0.14900 0.15572 0.15595 0.15977 0.15996 0.15999 0.16000 0.16000 0.16003 0.16009 0.16017 0.16022 0.16066 0.16086 0.16123 0.16172 0.16671 0.18597 0.18937 0.20857 0.22010 0.22164 0.23141 0.23332 0.23544 0.24760 0.24989 0.25246 0.26318 0.27615 0.28186 0.29009 0.29178 0.29447 0.29824 0.31096 0.32133 0.32489 0.34520 0.34541 0.34562 0.34592 0.34602 0.34623 0.34648 0.34689 0.34704 0.34748 0.34817 0.34861 0.35088 0.35187 0.35487 0.35563 0.35755 0.35796 0.35848 0.36151 0.36241 0.38717 0.40498 0.43125 0.43314 0.43946 0.46812 0.47679 0.47960 0.48543 0.49115 0.53055 0.54948 0.57745 0.59883 0.65516 -5.98808012e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 3.34675 2.72572 1.82216 2.56979 2.75763 2.53967 2.49965 2.50840 2.57188 2.99511 2.93802 2.91619 2.91574 2.91350 2.91475 2.91436 2.06226 2.06474 2.05602 2.05432 2.06551 2.06649 2.06658 2.06384 2.06779 2.06577 2.06552 2.06726 2.06552 2.85542 2.05865 2.06448 2.64578 2.64298 2.03745 2.63256 2.04965 2.63589 2.05105 2.03993 2.62895 2.04682 2.62651 2.04684 1.91000 2.12696 1.91104 2.24493 1.79505 1.79602 1.91286 1.94401 1.80495 1.94065 1.91160 1.94509 1.91353 1.94419 1.93630 1.89560 1.87576 1.89672 2.03115 1.91217 1.89013 1.86700 1.90415 1.85118 1.99895 1.86169 1.85958 1.90663 1.93512 1.89820 1.96828 1.94815 1.90982 1.89064 1.87237 1.87054 1.96010 1.90698 1.96125 1.87418 1.88549 1.87181 1.94429 1.91162 1.96127 1.88136 1.89384 1.86825 1.93015 1.94214 1.91366 1.90833 1.90553 1.86255 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-0.00007 -0.00008 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 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 -0.00001 -0.00001 3.34677 2.72575 1.82216 2.56981 2.75763 2.53967 2.49965 2.50841 2.57189 2.99511 2.93803 2.91620 2.91574 2.91351 2.91476 2.91436 2.06226 2.06474 2.05601 2.05432 2.06551 2.06650 2.06657 2.06384 2.06779 2.06577 2.06552 2.06726 2.06552 2.85542 2.05865 2.06448 2.64578 2.64298 2.03745 2.63256 2.04965 2.63588 2.05105 2.03993 2.62894 2.04682 2.62650 2.04683 1.91000 2.12696 1.91103 2.24493 1.79505 1.79602 1.91288 1.94401 1.80493 1.94062 1.91165 1.94508 1.91352 1.94416 1.93634 1.89557 1.87576 1.89673 2.03113 1.91218 1.89012 1.86700 1.90415 1.85118 1.99895 1.86167 1.85958 1.90663 1.93514 1.89821 1.96827 1.94815 1.90982 1.89065 1.87238 1.87054 1.96009 1.90698 1.96125 1.87418 1.88549 1.87181 1.94429 1.91162 1.96126 1.88136 1.89385 1.86825 1.93015 1.94214 1.91364 1.90835 1.90553 1.86255 2.10452 2.11437 2.06370 1.92412 2.14195 2.21711 2.11800 2.08495 2.08023 2.11852 2.08893 2.07572 1.99856 2.12764 2.15698 2.07371 2.10619 2.10328 2.07290 2.10624 2.10405 2.08129 2.08237 2.11952 -1.22190 0.93304 3.02403 3.11954 0.00027 -1.67521 2.49645 0.47102 1.43945 -0.67208 -2.69750 0.00032 3.13856 -3.11700 0.02123 -0.00078 3.13710 -0.00074 -3.13880 0.00097 -3.13684 0.92919 3.02780 -1.13990 -1.22774 0.87087 2.98635 2.89802 -1.28656 0.82893 0.47468 -1.64524 2.62621 2.61374 0.49382 -1.51791 -1.53121 2.63205 0.62032 -1.22205 0.86451 2.95621 3.02300 -1.17363 0.91808 0.86820 2.95476 -1.23672 0.97809 -1.15510 3.06056 -1.14987 3.00013 0.93260 3.08432 0.95113 -1.11640 -1.14024 3.06531 0.98991 0.96892 -1.10872 3.09907 3.00450 0.92687 -1.14853 0.88373 2.96346 -1.24569 -1.20803 0.87169 2.94573 3.02690 -1.17656 0.89748 3.09425 0.96963 -1.08677 -1.04528 3.11328 1.05688 0.95001 -1.17461 3.05217 -1.45209 1.65193 0.69232 -2.48686 2.72410 -0.45507 3.10927 -0.03232 0.00419 -3.13741 -3.10831 0.03808 -0.00344 -3.14023 -0.00298 3.13646 3.13862 -0.00513 0.00151 -3.13654 3.13834 0.00029 3.14024 0.00094 0.00079 -3.13850 -3.13951 -0.00022 -0.00146 3.13783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000845 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.798359e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.771 1.4424 0.9642 1.3599 1.4593 1.3439 1.3228 1.3274 1.361 1.5849 1.5547 1.5432 1.5429 1.5418 1.5424 1.5422 1.0913 1.0926 1.088 1.0871 1.093 1.0935 1.0936 1.0921 1.0942 1.0932 1.093 1.0939 1.093 1.511 1.0894 1.0925 1.4001 1.3986 1.0782 1.3931 1.0846 1.3949 1.0854 1.0795 1.3912 1.0831 1.3899 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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176.7197 54.4971 -63.9639 -65.3355 175.6246 56.713 55.5126 -63.5272 177.5612 172.1433 53.1035 -65.8081 50.6338 169.7934 -71.3728 -69.2143 49.9453 168.779 173.428 -67.4123 51.4214 177.2929 55.5624 -62.2612 -59.8848 178.3847 60.5612 54.4364 -67.2942 174.8823 -83.1932 94.6543 39.6716 -142.4809 156.0831 -26.0694 178.1489 -1.8522 0.24 -179.7611 -178.0938 2.1812 -0.1973 -179.9224 -0.1704 179.7062 179.8307 -0.2927 0.0865 -179.7108 179.8135 0.0162 179.9221 0.0538 0.0452 -179.823 -179.8807 -0.0125 -0.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0533769034 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0655,2.9106,-.7956;-2.4892,-.8332,1.69;-1.3002,-2.5141,-.338;-.2868,-2.466,-1.2055;.1479,-3.9447,.4168;-2.4069,-.381,.3522;-3.649,.5151,.0089;-1.0838,.3819,.0874;-2.4647,-1.67,-.4807;-3.7832,1.639,1.0446;-3.5158,1.15,-1.379;-4.9475,-.3001,.0462;.0811,.0602,1.0319;1.3338,.7658,.5914;-1.0278,-3.3983,.624;2.3688,.0739,-.0293;1.4804,2.1401,.7707;.5576,-3.3395,-.7151;3.5193,.7213,-.4567;2.6186,2.8074,.3464;3.633,2.0879,-.2663;-1.2568,1.4584,.1504;-.7672,.2041,-.9428;-3.3291,-2.2649,-.1887;-2.5628,-1.4477,-1.5409;-2.8771,2.2385,1.1529;-4.0609,1.2665,2.0326;-4.5758,2.3252,.7411;-2.691,1.8608,-1.4403;-4.4273,1.7002,-1.6213;-3.3752,.4125,-2.1712;-5.0412,-.8843,.963;-5.8076,.371,.0022;-5.043,-.9814,-.8009;.2753,-1.01,1.0904;-.1639,.3808,2.0474;-2.3813,-.0884,2.2903;-1.7045,-3.6126,1.4355;2.2855,-.9952,-.1795;.6959,2.7082,1.257;1.5004,-3.5516,-1.1955;4.3143,.1614,-.9305;2.7127,3.8744,.4973; 0.000000 8.790192 0.000000 8.376071 2.889978 0.000000 7.597577 3.987517 1.334816 0.000000 8.523366 4.272821 2.170976 2.237684 0.000000 8.245497 1.414562 2.500302 3.356844 4.385364 0.000000 9.073523 2.447197 3.848817 4.654675 5.871327 1.569574 0.000000 6.707298 2.453513 2.935139 3.227661 4.510607 1.550042 2.569863 0.000000 8.819606 2.326501 1.445411 2.429483 3.578523 1.535764 2.533099 2.537755 0.000000 9.127111 2.864007 5.032451 5.842862 6.857531 2.540481 1.534236 3.127831 3.874818 0.000000 8.779444 3.795420 4.406657 4.850997 6.527148 2.563273 1.532040 2.941911 3.140695 2.486835 0.000000 10.548810 3.004846 4.283991 5.289612 6.275632 2.560239 1.533590 3.923640 2.884142 2.472276 2.486734 0.000000 6.025675 2.799574 3.226728 3.394589 4.052463 2.616619 3.894490 1.533783 3.429709 4.174415 4.465140 5.136921 0.000000 4.522139 4.287036 4.308034 4.037280 4.860631 3.919776 5.022962 2.499177 4.637996 5.210727 5.248612 6.394323 1.503691 0.000000 8.885145 3.138708 1.334657 2.182950 1.312988 3.328628 4.750048 3.818515 2.504410 5.756990 5.557762 5.029521 3.654765 4.787244 0.000000 3.988217 5.232508 4.500543 3.858410 4.613138 4.812469 6.034118 3.468316 5.158347 6.438230 6.132574 7.326270 2.521917 1.391137 4.901059 0.000000 3.987519 5.044082 5.533731 5.314552 6.239027 4.652045 5.434301 3.183216 5.625524 5.294514 5.528375 6.913513 2.520311 1.393661 6.081604 2.387112 0.000000 7.706609 4.620512 2.067543 1.310150 1.347313 4.322067 5.751310 4.145806 3.460758 6.835574 6.098295 6.334327 3.851957 4.377578 2.076125 3.924642 5.751994 0.000000 2.701534 6.567122 5.806015 5.020628 5.822504 6.081878 7.186413 4.647592 6.444234 7.511573 7.108254 8.543028 3.804535 2.424279 6.230239 1.387610 2.770686 5.032840 0.000000 2.702223 6.414761 6.644107 6.217645 7.190330 5.951603 6.682233 4.433735 6.824363 6.544997 6.584443 8.184922 3.802123 2.424692 7.203086 2.770465 1.386021 6.569615 2.409962 0.000000 1.734672 7.059805 6.746848 6.081564 7.000374 6.554216 7.455004 5.028272 7.165901 7.544567 7.295381 8.912057 4.291011 2.787471 7.253572 2.389653 2.389933 6.254360 1.384474 1.386324 0.000000 6.555551 3.023320 4.002668 4.263839 5.589078 2.178685 2.575394 1.092079 3.412358 2.686130 2.745371 4.089550 2.126474 2.717554 4.885075 3.885124 2.888173 5.202043 4.870639 4.108183 4.947699 0.000000 6.431776 3.312504 2.835259 2.725707 4.460818 2.169721 3.050748 1.092381 2.570466 3.886518 2.939284 4.325148 2.154064 2.661485 3.937019 3.269037 3.425782 3.790062 4.344957 4.461329 4.834098 1.734352 0.000000 9.880467 2.506902 2.049685 3.214047 3.908762 2.166135 2.805214 3.481860 1.089183 4.119114 3.621172 2.556265 4.304137 5.615695 2.690937 6.161357 6.592063 4.066782 7.476013 7.835197 8.211206 4.274602 3.637006 0.000000 8.817109 3.289588 2.044104 2.515845 4.173146 2.178509 2.726593 2.861224 1.087643 4.207386 2.771786 3.085911 3.985388 4.962797 3.293535 5.377864 5.879036 3.741326 6.547718 6.965293 7.246598 3.607167 2.512025 1.755940 0.000000 8.205720 3.142330 5.224658 5.865511 6.922787 2.779195 2.207879 2.792486 4.256163 1.091895 2.828929 3.457675 3.675679 4.496191 5.955907 5.796811 4.375332 6.811847 6.768101 5.583680 6.664691 2.058896 3.603093 4.720635 4.576409 0.000000 9.695045 2.645112 5.247393 6.217828 6.890760 2.876479 2.197665 3.664634 4.181837 1.091754 3.456813 2.680658 4.428662 5.606312 5.739713 6.856803 5.749921 7.077909 7.997151 7.059349 8.071924 3.382730 4.564032 4.235624 4.730919 1.766375 0.000000 9.780528 3.902517 5.942528 6.718687 7.856889 3.489836 2.161436 4.049392 4.680932 1.091402 2.645662 2.741063 5.186639 6.113663 6.734988 7.340951 6.059049 7.782144 8.338948 7.221347 8.273742 3.480816 4.673302 4.846401 4.847172 1.749983 1.747504 0.000000 7.853775 4.134880 4.721227 4.955514 6.724051 2.884348 2.197548 2.665418 3.665889 2.723460 1.090519 3.459938 4.127822 4.639606 5.889475 5.548557 4.729422 6.174409 6.390204 5.681639 6.436083 2.179322 2.587113 4.358327 3.312582 2.627173 3.780375 2.920070 0.000000 9.605285 4.597718 5.402478 5.888493 7.546643 3.508302 2.160574 3.979577 4.063360 2.743340 1.091962 2.655657 5.482266 6.241760 6.526293 7.167121 6.388790 7.146306 8.091007 7.398907 8.182634 3.640045 4.011850 4.356603 3.659580 3.223224 3.697778 2.448262 1.753103 0.000000 8.909488 4.152699 4.028826 4.330893 6.172115 2.816803 2.199594 3.217591 2.832531 3.465833 1.091472 2.810096 4.725454 5.470927 5.276834 6.139764 5.934322 5.627141 7.111251 6.928222 7.453242 3.312300 2.890291 3.331709 2.125492 3.825136 4.344107 3.685300 1.760668 1.751420 0.000000 10.937988 2.654015 4.283023 5.459704 6.049074 2.750665 2.192410 4.246294 3.056090 2.820642 3.456898 1.091100 5.209107 6.595538 4.747837 7.537341 7.191300 6.339608 8.824759 8.525384 9.251311 4.524424 4.804531 2.482631 3.567822 3.804113 2.594445 3.250697 4.339946 3.706098 3.778888 0.000000 11.194212 3.912800 5.362499 6.323450 7.366464 3.500377 2.163380 4.724560 3.946298 2.606199 2.786923 1.091801 5.986087 7.176468 6.118795 8.181873 7.538868 7.402553 9.344767 8.778143 9.599177 4.681255 5.130878 3.623072 4.027105 3.660492 2.824037 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4.278533 1.093020 2.826519 3.470122 3.763230 4.529274 6.009213 5.635581 4.602255 6.887161 6.599827 5.734628 6.624020 2.048149 3.576069 4.730906 4.594664 0.000000 9.655283 2.611839 5.254213 6.248581 6.928079 2.859888 2.195428 3.646266 4.169161 1.093542 3.471722 2.695201 4.462516 5.601262 5.759411 6.744370 5.837368 7.121537 7.876351 7.108522 8.016131 3.339821 4.523633 4.208102 4.715700 1.772611 0.000000 9.779346 3.912149 5.985479 6.781826 7.926879 3.508710 2.167696 4.083639 4.705308 1.093585 2.675194 2.740790 5.270602 6.163792 6.789155 7.160320 6.339348 7.858117 8.156976 7.440286 8.263978 3.520400 4.667823 4.861908 4.867803 1.760879 1.760110 0.000000 7.855752 4.165646 4.753299 4.990979 6.768304 2.894397 2.201807 2.685514 3.698282 2.735311 1.092139 3.476269 4.167501 4.665596 5.929290 5.186913 5.150549 6.218443 6.059493 6.028673 6.422027 2.254475 2.550204 4.402807 3.351149 2.615758 3.784891 2.955866 0.000000 9.613640 4.631058 5.442750 5.926752 7.606500 3.526967 2.165048 4.008022 4.099060 2.755943 1.094228 2.670858 5.531104 6.277347 6.583125 6.842548 6.781715 7.198316 7.786363 7.733095 8.177576 3.707967 3.988612 4.415853 3.686789 3.214790 3.719227 2.471725 1.761857 0.000000 8.957753 4.186621 4.056699 4.350966 6.214774 2.827247 2.203397 3.241302 2.863875 3.480998 1.093159 2.820849 4.744073 5.500860 5.319618 5.801780 6.317477 5.660506 6.819622 7.268405 7.475106 3.384642 2.870816 3.394013 2.153427 3.822885 4.350840 3.711281 1.768287 1.761143 0.000000 10.971550 2.654038 4.319637 5.509474 6.126121 2.757625 2.191812 4.255816 3.063574 2.814313 3.471445 1.093028 5.237067 6.618518 4.812662 7.443773 7.323994 6.409695 8.741219 8.639832 9.257338 4.523485 4.798609 2.491335 3.552871 3.802240 2.581170 3.225010 4.347048 3.716781 3.791148 0.000000 11.217831 3.938323 5.396587 6.361198 7.436305 3.518764 2.168826 4.749698 3.959998 2.626687 2.794257 1.093948 6.038486 7.215217 6.181116 7.994631 7.794360 7.460733 9.168953 8.994240 9.603969 4.717726 5.116586 3.652676 4.012460 3.674711 2.865721 2.425546 3.752838 2.513244 3.261118 1.766987 0.000000 10.882810 3.576253 4.078673 5.008913 6.138133 2.938076 2.203895 4.291772 2.680345 3.459876 2.706762 1.093027 5.549413 6.777763 4.931908 7.326335 7.638556 6.105035 8.567496 8.839754 9.237752 4.637393 4.426027 2.252246 2.594302 4.353363 3.757287 3.690288 3.762813 2.900436 2.582215 1.774248 1.758502 0.000000 6.525786 2.937797 2.532129 2.694430 2.955589 2.877327 4.393070 2.187348 3.190038 4.936175 5.024435 5.417712 1.089389 2.135464 2.704925 2.698066 3.343066 2.888327 4.059899 4.520249 4.784062 3.054193 2.560188 3.981942 3.845055 4.629758 5.060976 5.987994 4.843358 6.086883 5.069195 5.375608 6.387125 5.638789 0.000000 6.526784 2.620874 3.827229 4.277150 4.517688 2.902708 4.093316 2.169046 3.928105 4.062476 4.922912 5.261962 1.092474 2.135721 3.998008 3.385155 2.646452 4.621881 4.550305 4.027412 4.784526 2.461003 3.062684 4.597961 4.658798 3.553232 4.048126 5.115734 4.634196 5.858249 5.334955 5.155584 6.063404 5.805203 1.750685 0.000000 8.610716 0.964243 3.770659 4.784883 5.037245 1.983884 2.719330 2.604657 3.207931 2.582345 4.080149 3.458770 2.808066 4.181891 3.982114 5.319201 4.677138 5.389557 6.575234 6.063983 6.870629 2.827654 3.634160 3.415254 4.088001 2.677740 2.163260 3.640796 4.250964 4.806361 4.634556 3.100886 4.199084 4.202507 3.170721 2.277239 0.000000 9.730327 2.925632 2.129627 3.234018 2.155981 3.504781 4.832833 4.258878 2.847349 5.706435 5.875586 4.906423 4.040460 5.372723 1.078174 5.792751 6.500875 3.160027 7.156752 7.748364 8.012528 5.231183 4.622845 2.665837 3.792116 6.014645 5.461838 6.676036 6.295968 6.767213 5.704259 4.410017 5.969482 4.850765 3.250338 4.162815 3.702374 0.000000 4.877456 5.167024 3.787343 2.910257 4.012087 4.514671 5.760032 3.314656 4.537844 6.450552 5.721157 6.948466 2.725885 2.151828 4.338009 1.084629 3.387160 3.078061 2.142628 3.872418 3.378196 3.940080 2.826216 5.551031 4.619283 5.964040 6.913352 7.344165 5.239396 6.782511 5.515968 7.224981 7.846800 6.957918 2.529200 3.721817 5.409386 5.245766 0.000000 4.876653 4.799622 5.925932 6.015137 6.576800 4.744666 5.486684 3.513500 5.934415 5.038651 5.883582 6.905425 2.740452 2.153536 6.275216 3.389599 1.085367 6.387871 3.872375 2.142040 3.376868 3.094467 4.119047 6.743636 6.399728 4.091788 5.243016 5.850877 5.182161 6.679762 6.455427 7.009354 7.485334 7.540190 3.657794 2.433202 4.225006 6.565644 4.289756 0.000000 7.610691 5.720425 3.138241 2.103395 2.154762 5.323309 6.734054 4.937676 4.490893 7.814279 6.925036 7.384415 4.473502 4.746136 3.145303 4.047752 6.096989 1.079483 4.970486 6.761296 6.265209 5.939406 4.484581 5.137426 4.627373 7.707884 8.081421 8.750997 6.893563 7.978926 6.388351 7.454965 8.433974 7.064833 3.566441 5.312837 6.342168 4.174378 3.030524 6.806435 0.000000 2.872361 7.403632 6.249944 5.270305 6.291027 6.709831 7.746465 5.291765 6.905490 8.219823 7.442750 9.081759 4.685307 3.417032 6.778189 2.157195 3.870175 5.314723 1.083131 3.405560 2.153718 5.533991 4.770169 7.955262 6.847693 7.515333 8.782806 9.000936 6.701827 8.400416 7.302116 9.460965 9.868674 9.138561 4.770516 5.498864 7.467138 7.676800 2.474679 4.955485 4.907291 0.000000 2.873327 7.149390 7.736279 7.451280 8.172443 6.863995 7.541030 5.415791 7.892904 7.159096 7.563872 9.044939 4.692492 3.417291 8.156737 3.870937 2.158815 7.722233 3.406067 1.083138 2.153024 4.962574 5.631628 8.827906 8.154570 6.128964 7.532535 7.823147 6.652148 8.312442 8.032306 9.293673 9.578920 9.586357 5.454173 4.720349 6.655541 8.633735 4.955545 2.472594 7.829412 4.298210 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0313,-.5522,.5037;-2.5818,-.3533,-1.5232;-2.0988,1.9133,.2813;-1.125,2.3954,1.0989;-1.3929,3.7471,-.689;-2.2354,-.5735,-.1405;-2.9707,-1.873,.3913;-.6959,-.682,.0479;-2.8049,.6702,.5738;-2.6686,-3.0602,-.5467;-2.5053,-2.2397,1.8147;-4.5,-1.6732,.4078;.1749,.0621,-.9848;1.64,-.0751,-.6418;-2.2427,2.7312,-.7755;2.2343,.7757,.298;2.4267,-1.0783,-1.217;-.7344,3.4944,.4749;3.574,.639,.6545;3.7699,-1.2341,-.8744;4.3264,-.3693,.0606;-.3974,-1.7313,.0192;-.4469,-.3241,1.0498;-3.8381,.8184,.2666;-2.7758,.5443,1.6532;-1.5976,-3.2423,-.6672;-3.1059,-2.9119,-1.5379;-3.1086,-3.9718,-.1327;-1.4525,-2.5286,1.8451;-3.0887,-3.0917,2.1769;-2.6522,-1.4212,2.5243;-4.8637,-1.299,-.5526;-4.9918,-2.631,.6014;-4.8211,-.9838,1.1929;-.0866,1.1185,-1.0344;-.0011,-.3523,-1.9802;-2.1719,-1.0343,-2.069;-2.9579,2.5479,-1.5612;1.6414,1.558,.7594;1.9903,-1.7502,-1.9491;.0427,4.1301,.8716;4.0239,1.3063,1.3794;4.3698,-2.0121,-1.3305; 0.4163965 0.1509143 0.1229238 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 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= 602 RedAO= T EigKep= 1.13D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 8.88D-07 NBFU= 600 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 1 -1.89288958e+00 -2.03586903e+00 -1.31422605e-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 17 8 7 7 7 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 1 1 1 1 1 0.012790717 0.007391482 -0.004742154 -0.001677195 -0.005136720 0.013212194 -0.011029897 0.002791059 0.004322161 0.005780440 0.008228923 -0.015891477 0.009122119 -0.010431173 0.006631669 0.001560830 0.003235965 -0.011158835 -0.002576529 0.001487405 -0.000501915 0.001746896 0.004401253 -0.002368253 -0.007674749 -0.000686758 -0.003760723 -0.000651545 0.005060099 0.003652296 0.000558808 0.002587242 -0.005614757 -0.005135137 -0.002645482 -0.000031359 0.001195730 -0.002725532 0.002374437 -0.001265770 -0.001081420 0.001410627 -0.011257511 -0.002999994 0.011844892 0.000151327 -0.005308872 -0.000731799 -0.003415940 0.002886527 0.002306811 0.015790487 -0.004641299 -0.006541789 0.003103426 -0.003206456 -0.002296720 -0.000396774 0.005039341 0.001118806 -0.006348204 -0.003602398 0.002278422 -0.000105671 -0.000841832 0.000729973 -0.000463656 -0.001206246 0.000036400 0.000916203 0.000398572 0.001702578 0.000711181 0.000715565 0.000311014 0.001541493 -0.000156091 -0.000301672 0.000275077 -0.002003634 0.001112839 -0.001415323 0.000640965 -0.001048205 0.000971638 0.000668376 0.000448731 -0.001700643 0.000689375 0.000360116 0.000255492 -0.001397496 -0.000286194 0.001006337 -0.000476879 0.001550404 -0.000885761 0.001574838 -0.000158842 0.000690778 -0.000776539 -0.001203577 -0.000913704 -0.000764673 -0.000780514 -0.001388334 0.000432757 0.000828219 0.000055975 0.000651013 0.001674289 -0.000542743 0.000899756 -0.000051338 -0.000634730 -0.001088788 -0.000134237 -0.001158991 0.000216074 0.000563677 0.000434454 0.000067991 -0.000168985 0.001243510 -0.000058947 -0.000649548 0.000735892 0.001172653 -0.000047660 0.015891477 0.004284130 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1322.95830207795 -1322.95833087792 -0.000028799972 -1322.95833098251 -0.000000104593 -1322.95833118417 -0.000000201650 -1322.95833119119 -0.000000007029 -1322.95833119311 -0.000000001917 -1322.95833119310 0.000000000009 -1322.95833119325 -0.000000000149 -1322.95833119323 0.000000000018 -1322.95833119 9 1.317998279883e+03 -6.762685832313e+03 2.289876363756e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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) PT226107.200S 2021-08-16T16:30:32.000 Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.346207 -0.262147 0.215516 -0.211320 -0.219236 0.636211 0.215480 -0.574677 -0.651004 -0.569418 -0.606662 -0.547245 -0.822274 1.258090 0.024364 -0.544105 -0.663016 -0.163486 -0.460710 -0.608890 0.398068 0.162054 0.192873 0.222410 0.206249 0.155121 0.158700 0.161812 0.158764 0.159286 0.156380 0.167158 0.157159 0.154782 0.142077 0.167256 0.265856 0.179747 0.173011 0.153504 0.172440 0.170394 0.173223 -0.00000 -101.55533 -19.12663 -14.40353 -14.34380 -14.31283 -10.23923 -10.23893 -10.23665 -10.22224 -10.21377 -10.18670 -10.18603 -10.18530 -10.18496 -10.17999 -10.17840 -10.16822 -10.16589 -10.15323 -10.15243 -10.15080 -9.46989 -7.23427 -7.22483 -7.22453 -1.08708 -1.03077 -0.91090 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Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.333296 -0.276987 0.166853 -0.191236 -0.243461 0.780755 0.204585 -0.636290 -0.689523 -0.556973 -0.600834 -0.546464 -0.528045 0.424506 0.012951 -0.778871 -0.194333 -0.123913 -0.357560 -0.916237 0.890489 0.173260 0.195329 0.223316 0.206122 0.154881 0.156397 0.161551 0.160347 0.160074 0.156174 0.167758 0.157745 0.155569 0.156067 0.140349 0.264211 0.185354 0.176637 0.151251 0.174747 0.173478 0.176677 -0.00000 -1.86442291e+00 -2.01751869e+00 -7.28422011e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7389 -5.1280 -0.1851 6.9848 -146.4329 -144.1037 -135.2766 8.4617 -3.6848 9.9813 -4.4951 -2.1660 6.6611 8.4617 -3.6848 9.9813 -155.5242 -79.8305 -15.4620 22.8287 5.1351 1.8673 -2.6622 -18.6561 18.5142 16.5730 -8746.0847 -3172.5680 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-0.000002048 -0.000001026 0.000000414 -0.000002654 0.000000184 0.000000288 -0.000000676 -0.000000288 -0.000001394 0.000000092 -0.000001468 -0.000000936 0.000001131 -0.000000333 -0.000000307 -0.000002429 0.000000257 0.000002113 -0.000000273 -0.000001448 -0.000001170 0.000002910 0.000000247 -0.000000284 0.000001423 0.000001040 0.000002053 0.000001328 -0.000001072 -0.000000314 0.000003401 0.000000533 -0.000002109 0.000001944 0.000001737 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0538,3.049,-.7795;-2.5371,-.7459,1.7327;-1.2998,-2.5668,-.2115;-.2777,-2.5833,-1.1084;.1684,-3.9653,.6199;-2.416,-.3702,.3454;-3.6582,.5198,-.0748;-1.0763,.3705,.0735;-2.4745,-1.7214,-.3978;-3.8027,1.7037,.9041;-3.4924,1.079,-1.502;-4.9664,-.2949,-.0125;.0978,.0303,1.0139;1.3466,.7699,.5937;-1.0153,-3.3948,.8081;2.1666,.2634,-.4219;1.6911,1.9953,1.1732;.5759,-3.4358,-.5658;3.3008,.9509,-.8482;2.8215,2.7012,.7615;3.6134,2.1663,-.2478;-1.2349,1.4482,.139;-.7773,.171,-.9583;-3.3291,-2.2912,-.0391;-2.5802,-1.5699,-1.4691;-2.8959,2.3102,.9713;-4.0651,1.3649,1.9102;-4.6083,2.3605,.5642;-2.6573,1.7786,-1.5787;-4.3999,1.6209,-1.7851;-3.3418,.2897,-2.2432;-5.0713,-.8081,.9468;-5.8217,.3774,-.1273;-5.0328,-1.0371,-.8121;.2987,-1.0404,1.024;-.1585,.3116,2.0379;-2.4045,.0311,2.2882;-1.6818,-3.5422,1.6426;1.9158,-.6834,-.8877;1.0726,2.409,1.9632;1.5138,-3.6833,-1.0394;3.9301,.5466,-1.6316;3.0803,3.6471,1.2214; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization tebuconazole CONF36 octanol EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0538,3.049,-.7795;-2.5371,-.7459,1.7327;-1.2998,-2.5668,-.2115;-.2777,-2.5833,-1.1084;.1684,-3.9653,.6199;-2.416,-.3702,.3454;-3.6582,.5198,-.0748;-1.0763,.3705,.0735;-2.4745,-1.7214,-.3978;-3.8027,1.7037,.9041;-3.4924,1.079,-1.502;-4.9664,-.2949,-.0125;.0978,.0303,1.0139;1.3466,.7699,.5937;-1.0153,-3.3948,.8081;2.1666,.2634,-.4219;1.6911,1.9953,1.1732;.5759,-3.4358,-.5658;3.3008,.9509,-.8482;2.8215,2.7012,.7615;3.6134,2.1663,-.2478;-1.2349,1.4482,.139;-.7773,.171,-.9583;-3.3291,-2.2912,-.0391;-2.5802,-1.5699,-1.4691;-2.8959,2.3102,.9713;-4.0651,1.3649,1.9102;-4.6083,2.3605,.5642;-2.6573,1.7786,-1.5787;-4.3999,1.6209,-1.7851;-3.3418,.2897,-2.2432;-5.0713,-.8081,.9468;-5.8217,.3774,-.1273;-5.0328,-1.0371,-.8121;.2987,-1.0404,1.024;-.1585,.3116,2.0379;-2.4045,.0311,2.2882;-1.6818,-3.5422,1.6426;1.9158,-.6834,-.8877;1.0726,2.409,1.9632;1.5138,-3.6833,-1.0394;3.9301,.5466,-1.6316;3.0803,3.6471,1.2214; Optimization tebuconazole CONF36 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 35 16 14 14 14 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 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 14.2400000 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 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 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/tebuconazole/octanol/CONF36/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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.771 1.4424 0.9642 1.3599 1.4593 1.3439 1.3228 1.3274 1.361 1.5849 1.5547 1.5432 1.5429 1.5418 1.5424 1.5422 1.0913 1.0926 1.088 1.0871 1.093 1.0935 1.0936 1.0921 1.0942 1.0932 1.093 1.0939 1.093 1.511 1.0894 1.0925 1.4001 1.3986 1.0782 1.3931 1.0846 1.3949 1.0854 1.0795 1.3912 1.0831 1.3899 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 109.4347 121.8658 109.4946 128.6249 102.8488 102.9043 109.599 111.3838 103.4161 111.1911 109.5268 111.4457 109.6371 111.3937 110.9417 108.6099 107.4731 108.6743 116.3762 109.5595 108.2963 106.9711 109.0997 106.0646 114.5312 106.6667 106.5463 109.2419 110.8745 108.7588 112.7742 111.6208 109.4246 108.3257 107.2791 107.1741 112.3054 109.2622 112.3713 107.3824 108.0306 107.2467 111.3995 109.5278 112.3722 107.794 108.5092 107.0429 110.5896 111.2766 109.6448 109.3393 109.1789 106.716 120.5801 121.1446 118.2415 110.2434 122.7251 127.0313 121.3527 119.4595 119.1879 121.3824 119.6868 118.9302 114.5089 121.9046 123.5862 118.8152 120.6758 120.5089 118.7685 120.6782 120.553 119.2493 119.3113 121.4393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 -70.0182 53.4519 173.258 178.7439 0.0249 -95.9848 143.0328 26.9842 82.4695 -38.513 -154.5615 0.0138 179.8229 -178.5936 1.2155 -0.0564 179.7416 -0.0449 -179.8437 0.0648 -179.7295 53.2396 173.4842 -65.3086 -70.3438 49.9008 171.108 166.0447 -73.7107 47.4965 27.1982 -94.2644 150.4724 149.7573 28.2947 -86.9685 -87.7327 150.8048 35.5415 -70.0168 49.5356 169.3805 173.2085 -67.2391 52.6058 49.7469 169.2993 -70.8558 56.0449 -66.1777 175.3613 -65.8807 171.8967 53.4357 176.7197 54.4971 -63.9639 -65.3355 175.6246 56.713 55.5126 -63.5272 177.5612 172.1433 53.1035 -65.8081 50.6338 169.7934 -71.3728 -69.2143 49.9453 168.779 173.428 -67.4123 51.4214 177.2929 55.5624 -62.2612 -59.8848 178.3847 60.5612 54.4364 -67.2942 174.8823 -83.1932 94.6543 39.6716 -142.4809 156.0831 -26.0694 178.1489 -1.8522 0.24 -179.7611 -178.0938 2.1812 -0.1973 -179.9224 -0.1704 179.7062 179.8307 -0.2927 0.0865 -179.7108 179.8135 0.0162 179.9221 0.0538 0.0452 -179.823 -179.8807 -0.0125 -0.0831 179.785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00105 0.00213 0.00271 0.00291 0.00363 0.00429 0.00468 0.00636 0.00989 0.01198 0.01560 0.01607 0.01729 0.01741 0.02031 0.02255 0.02368 0.02567 0.02650 0.02871 0.02907 0.03621 0.03800 0.03859 0.04261 0.04322 0.04398 0.04469 0.04516 0.04531 0.04576 0.04615 0.04693 0.04752 0.04982 0.05055 0.05611 0.05802 0.06556 0.07317 0.07542 0.07702 0.08045 0.08532 0.09041 0.10857 0.11083 0.11222 0.11494 0.11661 0.11747 0.11805 0.11832 0.12406 0.12557 0.12825 0.13435 0.14121 0.14220 0.14407 0.14774 0.14956 0.15042 0.15532 0.15982 0.17600 0.17788 0.18205 0.18675 0.18915 0.19064 0.19700 0.20174 0.20508 0.22015 0.23269 0.23504 0.24625 0.24805 0.25538 0.26243 0.26663 0.27336 0.27947 0.29114 0.29202 0.31056 0.31346 0.32281 0.32980 0.33015 0.33124 0.33213 0.33306 0.33356 0.33460 0.33503 0.33983 0.34080 0.34139 0.34232 0.34393 0.34671 0.35155 0.35336 0.35383 0.35646 0.35918 0.36066 0.36830 0.36917 0.37444 0.40609 0.40851 0.41663 0.44785 0.46109 0.46219 0.47736 0.49963 0.50202 0.52494 0.56072 Angle between quadratic step and forces= 68.67 degrees. 1 2 0.00015164 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 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 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 3.34675 2.72572 1.82216 2.56979 2.75763 2.53967 2.49965 2.50840 2.57188 2.99511 2.93802 2.91619 2.91574 2.91350 2.91475 2.91436 2.06226 2.06474 2.05602 2.05432 2.06551 2.06649 2.06658 2.06384 2.06779 2.06577 2.06552 2.06726 2.06552 2.85542 2.05865 2.06448 2.64578 2.64298 2.03745 2.63256 2.04965 2.63589 2.05105 2.03993 2.62895 2.04682 2.62651 2.04684 1.91000 2.12696 1.91104 2.24493 1.79505 1.79602 1.91286 1.94401 1.80495 1.94065 1.91160 1.94509 1.91353 1.94419 1.93630 1.89560 1.87576 1.89672 2.03115 1.91217 1.89013 1.86700 1.90415 1.85118 1.99895 1.86169 1.85958 1.90663 1.93512 1.89820 1.96828 1.94815 1.90982 1.89064 1.87237 1.87054 1.96010 1.90698 1.96125 1.87418 1.88549 1.87181 1.94429 1.91162 1.96127 1.88136 1.89384 1.86825 1.93015 1.94214 1.91366 1.90833 1.90553 1.86255 2.10452 2.11437 2.06370 1.92411 2.14196 2.21711 2.11800 2.08496 2.08022 2.11852 2.08893 2.07572 1.99856 2.12764 2.15699 2.07372 2.10619 2.10328 2.07290 2.10623 2.10405 2.08129 2.08237 2.11952 -1.22205 0.93291 3.02392 3.11967 0.00044 -1.67525 2.49639 0.47096 1.43936 -0.67218 -2.69761 0.00024 3.13850 -3.11705 0.02121 -0.00098 3.13708 -0.00078 -3.13887 0.00113 -3.13687 0.92921 3.02787 -1.13985 -1.22773 0.87093 2.98640 2.89803 -1.28649 0.82897 0.47470 -1.64522 2.62624 2.61376 0.49384 -1.51789 -1.53122 2.63204 0.62032 -1.22202 0.86456 2.95625 3.02306 -1.17354 0.91814 0.86825 2.95483 -1.23667 0.97817 -1.15502 3.06063 -1.14983 3.00016 0.93263 3.08434 0.95115 -1.11638 -1.14032 3.06523 0.98983 0.96888 -1.10876 3.09903 3.00447 0.92683 -1.14857 0.88373 2.96345 -1.24569 -1.20802 0.87171 2.94575 3.02689 -1.17657 0.89747 3.09434 0.96975 -1.08666 -1.04519 3.11340 1.05699 0.95009 -1.17450 3.05227 -1.45200 1.65203 0.69240 -2.48676 2.72416 -0.45500 3.10928 -0.03233 0.00419 -3.13742 -3.10832 0.03807 -0.00344 -3.14024 -0.00297 3.13646 3.13864 -0.00511 0.00151 -3.13655 3.13834 0.00028 3.14023 0.00094 0.00079 -3.13850 -3.13951 -0.00022 -0.00145 3.13784 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 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0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00012 -0.00014 -0.00013 -0.00012 -0.00015 -0.00014 -0.00009 -0.00012 -0.00011 0.00003 0.00000 0.00003 0.00001 0.00005 0.00003 -0.00002 0.00000 -0.00000 0.00003 0.00002 0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00003 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00001 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 -0.00001 -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 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00001 -0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00004 0.00003 0.00002 -0.00008 -0.00011 0.00017 0.00022 0.00021 0.00021 0.00026 0.00025 0.00006 0.00004 0.00002 -0.00000 0.00014 0.00001 0.00003 0.00005 -0.00011 0.00002 -0.00001 -0.00005 -0.00004 -0.00000 -0.00004 -0.00003 -0.00002 -0.00006 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00004 0.00002 -0.00006 -0.00011 -0.00010 -0.00008 -0.00012 -0.00011 -0.00008 -0.00012 -0.00011 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00003 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00012 -0.00014 -0.00013 -0.00012 -0.00015 -0.00014 -0.00009 -0.00012 -0.00011 0.00003 0.00000 0.00003 0.00001 0.00005 0.00003 -0.00002 0.00000 -0.00000 0.00003 0.00002 0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00003 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.34676 2.72576 1.82216 2.56981 2.75763 2.53968 2.49965 2.50841 2.57189 2.99510 2.93802 2.91621 2.91575 2.91351 2.91476 2.91437 2.06226 2.06474 2.05601 2.05432 2.06551 2.06649 2.06657 2.06384 2.06779 2.06577 2.06552 2.06726 2.06552 2.85541 2.05864 2.06448 2.64578 2.64298 2.03745 2.63255 2.04965 2.63589 2.05105 2.03993 2.62895 2.04682 2.62651 2.04684 1.91000 2.12698 1.91103 2.24492 1.79505 1.79602 1.91288 1.94401 1.80493 1.94063 1.91163 1.94510 1.91353 1.94417 1.93633 1.89558 1.87576 1.89673 2.03113 1.91218 1.89012 1.86700 1.90416 1.85120 1.99896 1.86166 1.85959 1.90660 1.93514 1.89821 1.96827 1.94814 1.90981 1.89065 1.87239 1.87055 1.96009 1.90698 1.96125 1.87418 1.88550 1.87181 1.94429 1.91161 1.96126 1.88136 1.89385 1.86826 1.93015 1.94213 1.91364 1.90836 1.90553 1.86256 2.10452 2.11437 2.06370 1.92412 2.14195 2.21711 2.11801 2.08494 2.08024 2.11852 2.08894 2.07571 1.99856 2.12764 2.15698 2.07372 2.10619 2.10328 2.07290 2.10623 2.10405 2.08129 2.08238 2.11951 -1.22200 0.93294 3.02394 3.11959 0.00032 -1.67508 2.49661 0.47117 1.43958 -0.67192 -2.69736 0.00030 3.13854 -3.11703 0.02121 -0.00085 3.13709 -0.00076 -3.13882 0.00102 -3.13685 0.92919 3.02782 -1.13989 -1.22773 0.87089 2.98637 2.89801 -1.28655 0.82893 0.47470 -1.64522 2.62623 2.61376 0.49385 -1.51790 -1.53119 2.63208 0.62034 -1.22209 0.86445 2.95615 3.02298 -1.17366 0.91803 0.86817 2.95471 -1.23678 0.97812 -1.15506 3.06059 -1.14985 3.00016 0.93262 3.08433 0.95115 -1.11638 -1.14030 3.06526 0.98985 0.96888 -1.10876 3.09903 3.00446 0.92683 -1.14858 0.88375 2.96347 -1.24567 -1.20802 0.87171 2.94575 3.02691 -1.17655 0.89749 3.09423 0.96960 -1.08680 -1.04531 3.11325 1.05685 0.95000 -1.17462 3.05216 -1.45197 1.65203 0.69243 -2.48675 2.72422 -0.45496 3.10926 -0.03232 0.00419 -3.13740 -3.10830 0.03810 -0.00344 -3.14023 -0.00298 3.13646 3.13861 -0.00514 0.00151 -3.13654 3.13833 0.00028 3.14024 0.00094 0.00080 -3.13850 -3.13952 -0.00022 -0.00146 3.13783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000928 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.789833e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.771 1.4424 0.9642 1.3599 1.4593 1.3439 1.3228 1.3274 1.361 1.5849 1.5547 1.5432 1.5429 1.5418 1.5424 1.5422 1.0913 1.0926 1.088 1.0871 1.093 1.0935 1.0936 1.0921 1.0942 1.0932 1.093 1.0939 1.093 1.511 1.0894 1.0925 1.4001 1.3986 1.0782 1.3931 1.0846 1.3949 1.0854 1.0795 1.3912 1.0831 1.3899 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 109.4347 121.8658 109.4946 128.6249 102.8488 102.9043 109.599 111.3838 103.4161 111.1911 109.5268 111.4457 109.6371 111.3937 110.9417 108.6099 107.4731 108.6743 116.3762 109.5595 108.2963 106.9711 109.0997 106.0646 114.5312 106.6667 106.5463 109.2419 110.8745 108.7588 112.7742 111.6208 109.4246 108.3257 107.2791 107.1741 112.3054 109.2622 112.3713 107.3824 108.0306 107.2467 111.3995 109.5278 112.3722 107.794 108.5092 107.0429 110.5896 111.2766 109.6448 109.3393 109.1789 106.716 120.5801 121.1446 118.2415 110.2434 122.7251 127.0313 121.3527 119.4595 119.1879 121.3824 119.6868 118.9302 114.5089 121.9046 123.5862 118.8152 120.6758 120.5089 118.7685 120.6782 120.553 119.2493 119.3113 121.4393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 -70.0182 53.4519 173.258 178.7439 0.0249 -95.9848 143.0328 26.9842 82.4695 -38.513 -154.5615 0.0138 179.8229 -178.5936 1.2155 -0.0564 179.7416 -0.0449 -179.8437 0.0648 -179.7295 53.2396 173.4842 -65.3086 -70.3438 49.9008 171.108 166.0447 -73.7107 47.4965 27.1982 -94.2644 150.4724 149.7573 28.2947 -86.9685 -87.7327 150.8048 35.5415 -70.0168 49.5356 169.3805 173.2085 -67.2391 52.6058 49.7469 169.2993 -70.8558 56.0449 -66.1777 175.3613 -65.8807 171.8967 53.4357 176.7197 54.4971 -63.9639 -65.3355 175.6246 56.713 55.5126 -63.5272 177.5612 172.1433 53.1035 -65.8081 50.6338 169.7934 -71.3728 -69.2143 49.9453 168.779 173.428 -67.4123 51.4214 177.2929 55.5624 -62.2612 -59.8848 178.3847 60.5612 54.4364 -67.2942 174.8823 -83.1932 94.6543 39.6716 -142.4809 156.0831 -26.0694 178.1489 -1.8522 0.24 -179.7611 -178.0938 2.1812 -0.1973 -179.9224 -0.1704 179.7062 179.8307 -0.2927 0.0865 -179.7108 179.8135 0.0162 179.9221 0.0538 0.0452 -179.823 -179.8807 -0.0125 -0.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 623 A 602 A 602 949 623 82 82 1831.9105731150 43 43 43 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 -0.0531386492 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.850589 0.000000 8.498646 2.937125 0.000000 7.762448 4.068518 1.359873 0.000000 8.661705 4.350014 2.191493 2.257335 0.000000 8.291746 1.442391 2.526034 3.403448 4.436072 0.000000 9.099024 2.475119 3.886928 4.703841 5.936508 1.584943 0.000000 6.743873 2.476491 2.959489 3.280177 4.543845 1.554735 2.590509 0.000000 8.920616 2.344098 1.459277 2.464556 3.613320 1.543180 2.555091 2.559886 0.000000 9.114907 2.879023 5.074072 5.903770 6.927323 2.556636 1.542944 3.146538 3.897453 0.000000 8.800014 3.834869 4.445726 4.888973 6.583964 2.582981 1.541759 2.970167 3.177604 2.505193 0.000000 10.591231 3.025044 4.318002 5.331230 6.343329 2.576553 1.542420 3.947554 2.897010 2.487746 2.505778 0.000000 6.073769 2.839278 3.193669 3.387608 4.015578 2.631744 3.941126 1.542214 3.417311 4.245705 4.507641 5.177371 0.000000 4.563210 4.321799 4.334165 4.096245 4.879607 3.939344 5.055496 2.510106 4.668044 5.242521 5.282399 6.430842 1.511024 0.000000 8.993118 3.191813 1.343938 2.207990 1.327390 3.365126 4.805118 3.836736 2.526671 5.811509 5.611363 5.088623 3.607284 4.792601 0.000000 4.027747 5.271229 4.479998 3.814450 4.791682 4.689392 5.840847 3.282309 5.047830 6.282182 5.818661 7.166586 2.529031 1.400088 5.002003 0.000000 4.028707 5.069969 5.628067 5.481342 6.176814 4.811326 5.687710 3.392320 5.799500 5.508143 5.904677 7.139587 2.534820 1.398604 6.042417 2.401980 0.000000 7.883478 4.712706 2.097370 1.322756 1.360981 4.379420 5.815174 4.198354 3.503257 6.909948 6.149068 6.394430 3.838981 4.430118 2.102646 4.029310 5.810688 0.000000 2.734884 6.604617 5.826215 5.036274 6.011326 5.987602 7.015152 4.510604 6.379538 7.355089 6.825824 8.402236 3.817634 2.435282 6.344835 1.393089 2.787051 5.171827 0.000000 2.734668 6.445160 6.758946 6.405274 7.176417 6.085879 6.888041 4.593324 6.996525 6.700443 6.900790 8.380210 3.823125 2.435877 7.203079 2.787805 1.394851 6.668352 2.425750 0.000000 1.771024 7.087401 6.822206 6.199996 7.086415 6.568000 7.457686 5.032028 7.224902 7.519255 7.297083 8.928932 4.302787 2.792190 7.312001 2.396726 2.396552 6.380504 1.391180 1.389887 0.000000 6.553865 3.008270 4.030766 4.327277 5.613047 2.178117 2.603888 1.091302 3.445441 2.691559 2.815243 4.121386 2.133512 2.707591 4.893935 3.645353 3.151245 5.256338 4.668436 4.290918 4.916379 0.000000 6.505111 3.343476 2.885449 2.803270 4.526977 2.162770 3.033479 1.092614 2.602998 3.869216 2.914092 4.319744 2.162167 2.697841 3.986393 2.993854 3.736884 3.872207 4.153493 4.723480 4.874856 1.744894 0.000000 9.966877 2.480835 2.055223 3.246551 3.933129 2.161431 2.830452 3.488881 1.087998 4.131935 3.677621 2.581953 4.271007 5.624324 2.699904 6.072569 6.711638 4.103291 7.424410 7.962110 8.252946 4.289587 3.663185 0.000000 8.949171 3.306481 2.053010 2.541442 4.201998 2.181450 2.733736 2.899419 1.087102 4.224129 2.801743 3.072670 3.987185 5.014964 3.311343 5.195253 6.159273 3.776086 6.428578 7.238567 7.335634 3.674904 2.557754 1.768120 0.000000 8.173640 3.169878 5.266101 5.926810 6.992524 2.794085 2.209306 2.807075 4.278533 1.093020 2.826519 3.470122 3.763230 4.529274 6.009213 5.635581 4.602255 6.887161 6.599827 5.734628 6.624020 2.048149 3.576069 4.730906 4.594664 0.000000 9.655283 2.611839 5.254213 6.248581 6.928079 2.859888 2.195428 3.646266 4.169161 1.093542 3.471722 2.695201 4.462516 5.601262 5.759411 6.744370 5.837368 7.121537 7.876351 7.108522 8.016131 3.339821 4.523633 4.208102 4.715700 1.772611 0.000000 9.779346 3.912149 5.985479 6.781826 7.926879 3.508710 2.167696 4.083639 4.705308 1.093585 2.675194 2.740790 5.270602 6.163792 6.789155 7.160320 6.339348 7.858117 8.156976 7.440286 8.263978 3.520400 4.667823 4.861908 4.867803 1.760879 1.760110 0.000000 7.855752 4.165646 4.753299 4.990979 6.768304 2.894397 2.201807 2.685514 3.698282 2.735311 1.092139 3.476269 4.167501 4.665596 5.929290 5.186913 5.150549 6.218443 6.059493 6.028673 6.422027 2.254475 2.550204 4.402807 3.351149 2.615758 3.784891 2.955866 0.000000 9.613640 4.631058 5.442750 5.926752 7.606500 3.526967 2.165048 4.008022 4.099060 2.755943 1.094228 2.670858 5.531104 6.277347 6.583125 6.842548 6.781715 7.198316 7.786363 7.733095 8.177576 3.707967 3.988612 4.415853 3.686789 3.214790 3.719227 2.471725 1.761857 0.000000 8.957753 4.186621 4.056699 4.350966 6.214774 2.827247 2.203397 3.241302 2.863875 3.480998 1.093159 2.820849 4.744073 5.500860 5.319618 5.801780 6.317477 5.660506 6.819622 7.268405 7.475106 3.384642 2.870816 3.394013 2.153427 3.822885 4.350840 3.711281 1.768287 1.761143 0.000000 10.971550 2.654038 4.319637 5.509474 6.126121 2.757625 2.191812 4.255816 3.063574 2.814313 3.471445 1.093028 5.237067 6.618518 4.812662 7.443773 7.323994 6.409695 8.741219 8.639832 9.257338 4.523485 4.798609 2.491335 3.552871 3.802240 2.581170 3.225010 4.347048 3.716781 3.791148 0.000000 11.217831 3.938323 5.396587 6.361198 7.436305 3.518764 2.168826 4.749698 3.959998 2.626687 2.794257 1.093948 6.038486 7.215217 6.181116 7.994631 7.794360 7.460733 9.168953 8.994240 9.603969 4.717726 5.116586 3.652676 4.012460 3.674711 2.865721 2.425546 3.752838 2.513244 3.261118 1.766987 0.000000 10.882810 3.576253 4.078673 5.008913 6.138133 2.938076 2.203895 4.291772 2.680345 3.459876 2.706762 1.093027 5.549413 6.777763 4.931908 7.326335 7.638556 6.105035 8.567496 8.839754 9.237752 4.637393 4.426027 2.252246 2.594302 4.353363 3.757287 3.690288 3.762813 2.900436 2.582215 1.774248 1.758502 0.000000 6.525786 2.937797 2.532129 2.694430 2.955589 2.877327 4.393070 2.187348 3.190038 4.936175 5.024435 5.417712 1.089389 2.135464 2.704925 2.698066 3.343066 2.888327 4.059899 4.520249 4.784062 3.054193 2.560188 3.981942 3.845055 4.629758 5.060976 5.987994 4.843358 6.086883 5.069195 5.375608 6.387125 5.638789 0.000000 6.526784 2.620874 3.827229 4.277150 4.517688 2.902708 4.093316 2.169046 3.928105 4.062476 4.922912 5.261962 1.092474 2.135721 3.998008 3.385155 2.646452 4.621881 4.550305 4.027412 4.784526 2.461003 3.062684 4.597961 4.658798 3.553232 4.048126 5.115734 4.634196 5.858249 5.334955 5.155584 6.063404 5.805203 1.750685 0.000000 8.610716 0.964243 3.770659 4.784883 5.037245 1.983884 2.719330 2.604657 3.207931 2.582345 4.080149 3.458770 2.808066 4.181891 3.982114 5.319201 4.677138 5.389557 6.575234 6.063983 6.870629 2.827654 3.634160 3.415254 4.088001 2.677740 2.163260 3.640796 4.250964 4.806361 4.634556 3.100886 4.199084 4.202507 3.170721 2.277239 0.000000 9.730327 2.925632 2.129627 3.234018 2.155981 3.504781 4.832833 4.258878 2.847349 5.706435 5.875586 4.906423 4.040460 5.372723 1.078174 5.792751 6.500875 3.160027 7.156752 7.748364 8.012528 5.231183 4.622845 2.665837 3.792116 6.014645 5.461838 6.676036 6.295968 6.767213 5.704259 4.410017 5.969482 4.850765 3.250338 4.162815 3.702374 0.000000 4.877456 5.167024 3.787343 2.910257 4.012087 4.514671 5.760032 3.314656 4.537844 6.450552 5.721157 6.948466 2.725885 2.151828 4.338009 1.084629 3.387160 3.078061 2.142628 3.872418 3.378196 3.940080 2.826216 5.551031 4.619283 5.964040 6.913352 7.344165 5.239396 6.782511 5.515968 7.224981 7.846800 6.957918 2.529200 3.721817 5.409386 5.245766 0.000000 4.876653 4.799622 5.925932 6.015137 6.576800 4.744666 5.486684 3.513500 5.934415 5.038651 5.883582 6.905425 2.740452 2.153536 6.275216 3.389599 1.085367 6.387871 3.872375 2.142040 3.376868 3.094467 4.119047 6.743636 6.399728 4.091788 5.243016 5.850877 5.182161 6.679762 6.455427 7.009354 7.485334 7.540190 3.657794 2.433202 4.225006 6.565644 4.289756 0.000000 7.610691 5.720425 3.138241 2.103395 2.154762 5.323309 6.734054 4.937676 4.490893 7.814279 6.925036 7.384415 4.473502 4.746136 3.145303 4.047752 6.096989 1.079483 4.970486 6.761296 6.265209 5.939406 4.484581 5.137426 4.627373 7.707884 8.081421 8.750997 6.893563 7.978926 6.388351 7.454965 8.433974 7.064833 3.566441 5.312837 6.342168 4.174378 3.030524 6.806435 0.000000 2.872361 7.403632 6.249944 5.270305 6.291027 6.709831 7.746465 5.291765 6.905490 8.219823 7.442750 9.081759 4.685307 3.417032 6.778189 2.157195 3.870175 5.314723 1.083131 3.405560 2.153718 5.533991 4.770169 7.955262 6.847693 7.515333 8.782806 9.000936 6.701827 8.400416 7.302116 9.460965 9.868674 9.138561 4.770516 5.498864 7.467138 7.676800 2.474679 4.955485 4.907291 0.000000 2.873327 7.149390 7.736279 7.451280 8.172443 6.863995 7.541030 5.415791 7.892904 7.159096 7.563872 9.044939 4.692492 3.417291 8.156737 3.870937 2.158815 7.722233 3.406067 1.083138 2.153024 4.962574 5.631628 8.827906 8.154570 6.128964 7.532535 7.823147 6.652148 8.312442 8.032306 9.293673 9.578920 9.586357 5.454173 4.720349 6.655541 8.633735 4.955545 2.472594 7.829412 4.298210 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0313,-.5522,.5037;-2.5818,-.3533,-1.5232;-2.0988,1.9133,.2813;-1.125,2.3954,1.0989;-1.3929,3.7471,-.689;-2.2354,-.5735,-.1405;-2.9707,-1.873,.3913;-.6959,-.682,.0479;-2.8049,.6702,.5738;-2.6686,-3.0602,-.5467;-2.5053,-2.2397,1.8147;-4.5,-1.6732,.4078;.1749,.0621,-.9848;1.64,-.0751,-.6418;-2.2427,2.7312,-.7755;2.2343,.7757,.298;2.4267,-1.0783,-1.217;-.7344,3.4944,.4749;3.574,.639,.6545;3.7699,-1.2341,-.8744;4.3264,-.3693,.0606;-.3974,-1.7313,.0192;-.4469,-.3241,1.0498;-3.8381,.8184,.2666;-2.7758,.5443,1.6532;-1.5976,-3.2423,-.6672;-3.1059,-2.9119,-1.5379;-3.1086,-3.9718,-.1327;-1.4525,-2.5286,1.8451;-3.0887,-3.0917,2.1769;-2.6522,-1.4212,2.5243;-4.8637,-1.299,-.5526;-4.9918,-2.631,.6014;-4.8211,-.9838,1.1929;-.0866,1.1185,-1.0344;-.0011,-.3523,-1.9802;-2.1719,-1.0343,-2.069;-2.9579,2.5479,-1.5612;1.6414,1.558,.7594;1.9903,-1.7502,-1.9491;.0427,4.1301,.8716;4.0239,1.3063,1.3794;4.3698,-2.0121,-1.3305; 0.4163965 0.1509143 0.1229238 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= 602 RedAO= T EigKep= 1.13D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 8.88D-07 NBFU= 600 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= 616 615 616 616 616 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95833119328 -1322.95833119 1 1.317998280305e+03 -6.762685835761e+03 2.289876366781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13305 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 810000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.25D-14 1.00D-09 XBig12= 2.26D+02 7.52D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.25D-14 1.00D-09 XBig12= 3.35D+01 1.27D+00. 129 vectors produced by pass 2 Test12= 4.25D-14 1.00D-09 XBig12= 2.70D-01 5.59D-02. 129 vectors produced by pass 3 Test12= 4.25D-14 1.00D-09 XBig12= 1.33D-03 3.24D-03. 129 vectors produced by pass 4 Test12= 4.25D-14 1.00D-09 XBig12= 2.68D-06 1.81D-04. 110 vectors produced by pass 5 Test12= 4.25D-14 1.00D-09 XBig12= 5.10D-09 8.37D-06. 34 vectors produced by pass 6 Test12= 4.25D-14 1.00D-09 XBig12= 6.78D-12 2.44D-07. 3 vectors produced by pass 7 Test12= 4.25D-14 1.00D-09 XBig12= 6.74D-15 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 792 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.515 5.819 291.911 24.321 15.613 261.298 359.487 2.509 318.429 31.473 19.142 302.939 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT146881.100S 2021-08-16T19:03:50.000 -101.55533 -19.12663 -14.40353 -14.34380 -14.31283 -10.23923 -10.23893 -10.23665 -10.22224 -10.21377 -10.18670 -10.18603 -10.18530 -10.18496 -10.17999 -10.17840 -10.16822 -10.16589 -10.15323 -10.15243 -10.15080 -9.46989 -7.23427 -7.22483 -7.22453 -1.08708 -1.03077 -0.91090 -0.89313 -0.85068 -0.84486 -0.82178 -0.78490 -0.75851 -0.75166 -0.71987 -0.68282 -0.68143 -0.66207 -0.63448 -0.62191 -0.61570 -0.59326 -0.58084 -0.55325 -0.53543 -0.51048 -0.50201 -0.49064 -0.47944 -0.47043 -0.46045 -0.45886 -0.44222 -0.43264 -0.43123 -0.43001 -0.42455 -0.41726 -0.40585 -0.40348 -0.40177 -0.38354 -0.37728 -0.37208 -0.37155 -0.36409 -0.36016 -0.34532 -0.34243 -0.34040 -0.33443 -0.32889 -0.32692 -0.31898 -0.31754 -0.29465 -0.29268 -0.27954 -0.27165 -0.26596 -0.24357 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2.53248 2.53500 2.54176 2.54380 2.55081 2.55489 2.57031 2.58325 2.59037 2.59750 2.60270 2.62934 2.62978 2.63805 2.65176 2.65553 2.67120 2.67681 2.68122 2.68444 2.69376 2.70131 2.71393 2.71624 2.72312 2.72599 2.74426 2.75646 2.76760 2.77105 2.77256 2.77660 2.78225 2.79931 2.80229 2.82291 2.83454 2.83675 2.84911 2.86000 2.86645 2.89301 2.89819 2.91179 2.91452 2.92098 2.92859 2.93325 2.95295 2.96815 2.98237 2.99865 3.00424 3.02481 3.05076 3.06776 3.09429 3.10117 3.12020 3.13503 3.13974 3.15340 3.18522 3.18803 3.19984 3.20934 3.22516 3.22783 3.25939 3.30192 3.31299 3.35541 3.36755 3.40885 3.44859 3.48871 3.50710 3.54011 3.57501 3.60861 3.67157 3.67918 3.69658 3.71564 3.78624 3.79923 3.80178 3.81049 3.81551 3.82871 3.84294 3.84984 3.85106 3.86879 3.88709 3.93319 3.95035 3.96566 3.99985 4.04258 4.08406 4.14841 4.15313 4.16862 4.24311 4.27004 4.28600 4.32375 4.33196 4.37912 4.46954 4.66352 4.81626 4.84293 5.10331 5.22726 5.45050 5.45135 5.69399 9.77637 23.56354 23.75584 23.79775 23.88608 23.91328 23.93859 23.96056 23.96300 23.96860 23.98390 23.99695 24.00219 24.01416 24.07232 24.09732 24.17833 25.83049 26.12334 26.57286 35.49961 35.54323 35.68595 49.99753 215.76795 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.333296 -0.276986 0.166853 -0.191236 -0.243461 0.780755 0.204585 -0.636290 -0.689523 -0.556973 -0.600834 -0.546464 -0.528045 0.424506 0.012951 -0.778871 -0.194333 -0.123913 -0.357560 -0.916237 0.890489 0.173260 0.195329 0.223316 0.206122 0.154881 0.156397 0.161551 0.160348 0.160074 0.156174 0.167758 0.157745 0.155569 0.156067 0.140349 0.264211 0.185354 0.176637 0.151251 0.174747 0.173478 0.176677 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N N N C C C C C C C C C C C C C C C C 0.333296 -0.012776 0.166853 -0.191236 -0.243461 0.780755 0.204585 -0.267700 -0.260085 -0.084144 -0.124239 -0.065393 -0.231630 0.424506 0.198305 -0.602234 -0.043082 0.050834 -0.184082 -0.739560 0.890489 -0.00000 -1.86442292e+00 -2.01751821e+00 -7.28419921e-02 3.42515305e+02 5.81918847e+00 2.91910523e+02 2.43214373e+01 1.56134029e+01 2.61298084e+02 -0.0002 0.0005 0.0007 3.5660 6.2159 8.3737 19.6083 25.8629 41.4853 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4136 25.4036 41.4170 53.7459 79.5788 83.4237 99.4551 119.5536 146.0847 176.0156 208.9588 232.7795 257.7099 258.8913 275.1725 292.3459 301.0574 318.1811 338.3465 343.9654 375.1674 383.9139 389.5739 408.8282 415.8613 418.7051 428.0950 435.2248 487.9022 522.1442 554.6838 556.2497 644.5459 653.5453 665.7494 691.3320 725.8342 738.1668 773.1292 784.6584 823.0295 828.6707 839.2213 862.5233 879.3797 897.1257 921.7414 939.2614 942.7039 945.9599 953.9218 967.5351 973.7821 988.1815 991.6454 1025.0482 1026.6602 1039.0816 1043.7572 1070.3695 1089.0356 1091.6723 1115.7648 1135.9490 1144.7386 1195.2329 1204.6553 1220.6918 1226.3305 1228.5059 1233.9765 1246.9984 1249.3069 1290.7478 1302.5064 1317.9758 1322.8906 1339.7190 1348.2702 1370.1180 1391.9648 1395.5822 1405.5128 1410.0138 1413.5084 1434.1753 1435.3694 1469.2072 1477.4047 1481.8718 1484.7481 1487.9624 1490.5274 1499.7554 1506.0441 1511.0705 1515.8361 1516.5460 1533.1500 1611.8350 1628.7092 3022.9562 3024.9941 3031.4869 3053.8722 3063.5267 3081.9012 3083.2706 3086.7224 3089.1268 3095.3243 3097.7353 3100.5080 3107.8091 3124.7968 3164.0299 3164.4063 3173.2790 3195.2560 3197.0169 3245.4729 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Gaussian 16 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 285.6436999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF36/o #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 tebuconazole CONF36 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 35 16 14 14 14 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 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 14.2400000 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 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 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 623 A 602 A 602 949 623 82 82 1831.9105731150 43 43 43 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 -0.0531386492 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.850589 0.000000 8.498646 2.937125 0.000000 7.762448 4.068518 1.359873 0.000000 8.661705 4.350014 2.191493 2.257335 0.000000 8.291746 1.442391 2.526034 3.403448 4.436072 0.000000 9.099024 2.475119 3.886928 4.703841 5.936508 1.584943 0.000000 6.743873 2.476491 2.959489 3.280177 4.543845 1.554735 2.590509 0.000000 8.920616 2.344098 1.459277 2.464556 3.613320 1.543180 2.555091 2.559886 0.000000 9.114907 2.879023 5.074072 5.903770 6.927323 2.556636 1.542944 3.146538 3.897453 0.000000 8.800014 3.834869 4.445726 4.888973 6.583964 2.582981 1.541759 2.970167 3.177604 2.505193 0.000000 10.591231 3.025044 4.318002 5.331230 6.343329 2.576553 1.542420 3.947554 2.897010 2.487746 2.505778 0.000000 6.073769 2.839278 3.193669 3.387608 4.015578 2.631744 3.941126 1.542214 3.417311 4.245705 4.507641 5.177371 0.000000 4.563210 4.321799 4.334165 4.096245 4.879607 3.939344 5.055496 2.510106 4.668044 5.242521 5.282399 6.430842 1.511024 0.000000 8.993118 3.191813 1.343938 2.207990 1.327390 3.365126 4.805118 3.836736 2.526671 5.811509 5.611363 5.088623 3.607284 4.792601 0.000000 4.027747 5.271229 4.479998 3.814450 4.791682 4.689392 5.840847 3.282309 5.047830 6.282182 5.818661 7.166586 2.529031 1.400088 5.002003 0.000000 4.028707 5.069969 5.628067 5.481342 6.176814 4.811326 5.687710 3.392320 5.799500 5.508143 5.904677 7.139587 2.534820 1.398604 6.042417 2.401980 0.000000 7.883478 4.712706 2.097370 1.322756 1.360981 4.379420 5.815174 4.198354 3.503257 6.909948 6.149068 6.394430 3.838981 4.430118 2.102646 4.029310 5.810688 0.000000 2.734884 6.604617 5.826215 5.036274 6.011326 5.987602 7.015152 4.510604 6.379538 7.355089 6.825824 8.402236 3.817634 2.435282 6.344835 1.393089 2.787051 5.171827 0.000000 2.734668 6.445160 6.758946 6.405274 7.176417 6.085879 6.888041 4.593324 6.996525 6.700443 6.900790 8.380210 3.823125 2.435877 7.203079 2.787805 1.394851 6.668352 2.425750 0.000000 1.771024 7.087401 6.822206 6.199996 7.086415 6.568000 7.457686 5.032028 7.224902 7.519255 7.297083 8.928932 4.302787 2.792190 7.312001 2.396726 2.396552 6.380504 1.391180 1.389887 0.000000 6.553865 3.008270 4.030766 4.327277 5.613047 2.178117 2.603888 1.091302 3.445441 2.691559 2.815243 4.121386 2.133512 2.707591 4.893935 3.645353 3.151245 5.256338 4.668436 4.290918 4.916379 0.000000 6.505111 3.343476 2.885449 2.803270 4.526977 2.162770 3.033479 1.092614 2.602998 3.869216 2.914092 4.319744 2.162167 2.697841 3.986393 2.993854 3.736884 3.872207 4.153493 4.723480 4.874856 1.744894 0.000000 9.966877 2.480835 2.055223 3.246551 3.933129 2.161431 2.830452 3.488881 1.087998 4.131935 3.677621 2.581953 4.271007 5.624324 2.699904 6.072569 6.711638 4.103291 7.424410 7.962110 8.252946 4.289587 3.663185 0.000000 8.949171 3.306481 2.053010 2.541442 4.201998 2.181450 2.733736 2.899419 1.087102 4.224129 2.801743 3.072670 3.987185 5.014964 3.311343 5.195253 6.159273 3.776086 6.428578 7.238567 7.335634 3.674904 2.557754 1.768120 0.000000 8.173640 3.169878 5.266101 5.926810 6.992524 2.794085 2.209306 2.807075 4.278533 1.093020 2.826519 3.470122 3.763230 4.529274 6.009213 5.635581 4.602255 6.887161 6.599827 5.734628 6.624020 2.048149 3.576069 4.730906 4.594664 0.000000 9.655283 2.611839 5.254213 6.248581 6.928079 2.859888 2.195428 3.646266 4.169161 1.093542 3.471722 2.695201 4.462516 5.601262 5.759411 6.744370 5.837368 7.121537 7.876351 7.108522 8.016131 3.339821 4.523633 4.208102 4.715700 1.772611 0.000000 9.779346 3.912149 5.985479 6.781826 7.926879 3.508710 2.167696 4.083639 4.705308 1.093585 2.675194 2.740790 5.270602 6.163792 6.789155 7.160320 6.339348 7.858117 8.156976 7.440286 8.263978 3.520400 4.667823 4.861908 4.867803 1.760879 1.760110 0.000000 7.855752 4.165646 4.753299 4.990979 6.768304 2.894397 2.201807 2.685514 3.698282 2.735311 1.092139 3.476269 4.167501 4.665596 5.929290 5.186913 5.150549 6.218443 6.059493 6.028673 6.422027 2.254475 2.550204 4.402807 3.351149 2.615758 3.784891 2.955866 0.000000 9.613640 4.631058 5.442750 5.926752 7.606500 3.526967 2.165048 4.008022 4.099060 2.755943 1.094228 2.670858 5.531104 6.277347 6.583125 6.842548 6.781715 7.198316 7.786363 7.733095 8.177576 3.707967 3.988612 4.415853 3.686789 3.214790 3.719227 2.471725 1.761857 0.000000 8.957753 4.186621 4.056699 4.350966 6.214774 2.827247 2.203397 3.241302 2.863875 3.480998 1.093159 2.820849 4.744073 5.500860 5.319618 5.801780 6.317477 5.660506 6.819622 7.268405 7.475106 3.384642 2.870816 3.394013 2.153427 3.822885 4.350840 3.711281 1.768287 1.761143 0.000000 10.971550 2.654038 4.319637 5.509474 6.126121 2.757625 2.191812 4.255816 3.063574 2.814313 3.471445 1.093028 5.237067 6.618518 4.812662 7.443773 7.323994 6.409695 8.741219 8.639832 9.257338 4.523485 4.798609 2.491335 3.552871 3.802240 2.581170 3.225010 4.347048 3.716781 3.791148 0.000000 11.217831 3.938323 5.396587 6.361198 7.436305 3.518764 2.168826 4.749698 3.959998 2.626687 2.794257 1.093948 6.038486 7.215217 6.181116 7.994631 7.794360 7.460733 9.168953 8.994240 9.603969 4.717726 5.116586 3.652676 4.012460 3.674711 2.865721 2.425546 3.752838 2.513244 3.261118 1.766987 0.000000 10.882810 3.576253 4.078673 5.008913 6.138133 2.938076 2.203895 4.291772 2.680345 3.459876 2.706762 1.093027 5.549413 6.777763 4.931908 7.326335 7.638556 6.105035 8.567496 8.839754 9.237752 4.637393 4.426027 2.252246 2.594302 4.353363 3.757287 3.690288 3.762813 2.900436 2.582215 1.774248 1.758502 0.000000 6.525786 2.937797 2.532129 2.694430 2.955589 2.877327 4.393070 2.187348 3.190038 4.936175 5.024435 5.417712 1.089389 2.135464 2.704925 2.698066 3.343066 2.888327 4.059899 4.520249 4.784062 3.054193 2.560188 3.981942 3.845055 4.629758 5.060976 5.987994 4.843358 6.086883 5.069195 5.375608 6.387125 5.638789 0.000000 6.526784 2.620874 3.827229 4.277150 4.517688 2.902708 4.093316 2.169046 3.928105 4.062476 4.922912 5.261962 1.092474 2.135721 3.998008 3.385155 2.646452 4.621881 4.550305 4.027412 4.784526 2.461003 3.062684 4.597961 4.658798 3.553232 4.048126 5.115734 4.634196 5.858249 5.334955 5.155584 6.063404 5.805203 1.750685 0.000000 8.610716 0.964243 3.770659 4.784883 5.037245 1.983884 2.719330 2.604657 3.207931 2.582345 4.080149 3.458770 2.808066 4.181891 3.982114 5.319201 4.677138 5.389557 6.575234 6.063983 6.870629 2.827654 3.634160 3.415254 4.088001 2.677740 2.163260 3.640796 4.250964 4.806361 4.634556 3.100886 4.199084 4.202507 3.170721 2.277239 0.000000 9.730327 2.925632 2.129627 3.234018 2.155981 3.504781 4.832833 4.258878 2.847349 5.706435 5.875586 4.906423 4.040460 5.372723 1.078174 5.792751 6.500875 3.160027 7.156752 7.748364 8.012528 5.231183 4.622845 2.665837 3.792116 6.014645 5.461838 6.676036 6.295968 6.767213 5.704259 4.410017 5.969482 4.850765 3.250338 4.162815 3.702374 0.000000 4.877456 5.167024 3.787343 2.910257 4.012087 4.514671 5.760032 3.314656 4.537844 6.450552 5.721157 6.948466 2.725885 2.151828 4.338009 1.084629 3.387160 3.078061 2.142628 3.872418 3.378196 3.940080 2.826216 5.551031 4.619283 5.964040 6.913352 7.344165 5.239396 6.782511 5.515968 7.224981 7.846800 6.957918 2.529200 3.721817 5.409386 5.245766 0.000000 4.876653 4.799622 5.925932 6.015137 6.576800 4.744666 5.486684 3.513500 5.934415 5.038651 5.883582 6.905425 2.740452 2.153536 6.275216 3.389599 1.085367 6.387871 3.872375 2.142040 3.376868 3.094467 4.119047 6.743636 6.399728 4.091788 5.243016 5.850877 5.182161 6.679762 6.455427 7.009354 7.485334 7.540190 3.657794 2.433202 4.225006 6.565644 4.289756 0.000000 7.610691 5.720425 3.138241 2.103395 2.154762 5.323309 6.734054 4.937676 4.490893 7.814279 6.925036 7.384415 4.473502 4.746136 3.145303 4.047752 6.096989 1.079483 4.970486 6.761296 6.265209 5.939406 4.484581 5.137426 4.627373 7.707884 8.081421 8.750997 6.893563 7.978926 6.388351 7.454965 8.433974 7.064833 3.566441 5.312837 6.342168 4.174378 3.030524 6.806435 0.000000 2.872361 7.403632 6.249944 5.270305 6.291027 6.709831 7.746465 5.291765 6.905490 8.219823 7.442750 9.081759 4.685307 3.417032 6.778189 2.157195 3.870175 5.314723 1.083131 3.405560 2.153718 5.533991 4.770169 7.955262 6.847693 7.515333 8.782806 9.000936 6.701827 8.400416 7.302116 9.460965 9.868674 9.138561 4.770516 5.498864 7.467138 7.676800 2.474679 4.955485 4.907291 0.000000 2.873327 7.149390 7.736279 7.451280 8.172443 6.863995 7.541030 5.415791 7.892904 7.159096 7.563872 9.044939 4.692492 3.417291 8.156737 3.870937 2.158815 7.722233 3.406067 1.083138 2.153024 4.962574 5.631628 8.827906 8.154570 6.128964 7.532535 7.823147 6.652148 8.312442 8.032306 9.293673 9.578920 9.586357 5.454173 4.720349 6.655541 8.633735 4.955545 2.472594 7.829412 4.298210 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0313,-.5522,.5037;-2.5818,-.3533,-1.5232;-2.0988,1.9133,.2813;-1.125,2.3954,1.0989;-1.3929,3.7471,-.689;-2.2354,-.5735,-.1405;-2.9707,-1.873,.3913;-.6959,-.682,.0479;-2.8049,.6702,.5738;-2.6686,-3.0602,-.5467;-2.5053,-2.2397,1.8147;-4.5,-1.6732,.4078;.1749,.0621,-.9848;1.64,-.0751,-.6418;-2.2427,2.7312,-.7755;2.2343,.7757,.298;2.4267,-1.0783,-1.217;-.7344,3.4944,.4749;3.574,.639,.6545;3.7699,-1.2341,-.8744;4.3264,-.3693,.0606;-.3974,-1.7313,.0192;-.4469,-.3241,1.0498;-3.8381,.8184,.2666;-2.7758,.5443,1.6532;-1.5976,-3.2423,-.6672;-3.1059,-2.9119,-1.5379;-3.1086,-3.9718,-.1327;-1.4525,-2.5286,1.8451;-3.0887,-3.0917,2.1769;-2.6522,-1.4212,2.5243;-4.8637,-1.299,-.5526;-4.9918,-2.631,.6014;-4.8211,-.9838,1.1929;-.0866,1.1185,-1.0344;-.0011,-.3523,-1.9802;-2.1719,-1.0343,-2.069;-2.9579,2.5479,-1.5612;1.6414,1.558,.7594;1.9903,-1.7502,-1.9491;.0427,4.1301,.8716;4.0239,1.3063,1.3794;4.3698,-2.0121,-1.3305; 0.4163965 0.1509143 0.1229238 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= 602 RedAO= T EigKep= 1.13D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 8.88D-07 NBFU= 600 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95833119310 -1322.95833119 1 1.317998279752e+03 -6.762685835750e+03 2.289876367324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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. PT1252.900S 2021-08-16T19:05:18.000 -101.55533 -19.12663 -14.40353 -14.34380 -14.31283 -10.23923 -10.23893 -10.23665 -10.22224 -10.21377 -10.18670 -10.18603 -10.18530 -10.18496 -10.17999 -10.17840 -10.16822 -10.16589 -10.15323 -10.15243 -10.15080 -9.46989 -7.23427 -7.22483 -7.22453 -1.08708 -1.03077 -0.91090 -0.89313 -0.85068 -0.84486 -0.82178 -0.78490 -0.75851 -0.75166 -0.71987 -0.68282 -0.68143 -0.66207 -0.63448 -0.62191 -0.61570 -0.59326 -0.58084 -0.55325 -0.53543 -0.51048 -0.50201 -0.49064 -0.47944 -0.47043 -0.46045 -0.45886 -0.44222 -0.43264 -0.43123 -0.43001 -0.42455 -0.41726 -0.40585 -0.40348 -0.40177 -0.38354 -0.37728 -0.37208 -0.37155 -0.36409 -0.36016 -0.34532 -0.34243 -0.34040 -0.33443 -0.32889 -0.32692 -0.31898 -0.31754 -0.29465 -0.29268 -0.27954 -0.27165 -0.26596 -0.24357 -0.02392 -0.02065 -0.00939 0.00054 0.00902 0.01120 0.01905 0.01938 0.02576 0.03048 0.03402 0.03820 0.04081 0.04539 0.04694 0.05147 0.05515 0.06077 0.06210 0.06591 0.06965 0.07095 0.07589 0.07880 0.07924 0.08502 0.08799 0.09268 0.10047 0.10119 0.10599 0.11030 0.11342 0.11621 0.11819 0.12273 0.12331 0.12846 0.12985 0.13409 0.13529 0.13869 0.14183 0.14569 0.14880 0.15239 0.15443 0.15861 0.15976 0.16343 0.16620 0.17171 0.17412 0.17507 0.17932 0.18349 0.18523 0.18934 0.19066 0.19272 0.19754 0.19922 0.20354 0.20480 0.20887 0.21079 0.21483 0.21651 0.21748 0.22109 0.22333 0.22684 0.22882 0.23113 0.23264 0.23510 0.23864 0.24162 0.24289 0.24711 0.24784 0.25235 0.25313 0.25604 0.25777 0.25910 0.26645 0.26992 0.27372 0.27471 0.27678 0.27848 0.28440 0.28578 0.28914 0.29364 0.29791 0.30126 0.30529 0.30734 0.30936 0.31433 0.31655 0.31942 0.32250 0.33140 0.33443 0.33773 0.33929 0.34400 0.34795 0.35370 0.35965 0.36302 0.36774 0.37028 0.37864 0.38263 0.39254 0.40157 0.40820 0.41184 0.41845 0.42925 0.43785 0.44349 0.45428 0.45476 0.45959 0.46427 0.46537 0.47807 0.48001 0.49047 0.49171 0.50251 0.50806 0.51469 0.52663 0.52962 0.53920 0.54516 0.55242 0.55624 0.56485 0.57106 0.57140 0.58408 0.58809 0.58897 0.59584 0.60168 0.61217 0.61395 0.61989 0.62221 0.62878 0.63513 0.64095 0.64520 0.65591 0.66360 0.66790 0.66967 0.67340 0.67807 0.68531 0.68751 0.69007 0.69470 0.70169 0.71000 0.71333 0.71679 0.72172 0.72385 0.72787 0.73068 0.73301 0.73955 0.74558 0.75524 0.75877 0.76494 0.77013 0.77209 0.77658 0.78339 0.79099 0.79237 0.80007 0.81859 0.82307 0.83099 0.83993 0.84221 0.84987 0.85383 0.85450 0.86591 0.86699 0.87739 0.88086 0.88438 0.89325 0.90145 0.90455 0.91267 0.92081 0.92948 0.93429 0.94193 0.95063 0.95894 0.96092 0.97471 0.98592 0.99942 1.00381 1.01309 1.01330 1.02369 1.03617 1.04459 1.05772 1.06315 1.06410 1.07687 1.08262 1.08918 1.10905 1.12494 1.12967 1.13948 1.14496 1.14902 1.15733 1.16332 1.18324 1.20629 1.20824 1.21324 1.22494 1.23372 1.27317 1.28327 1.29739 1.30334 1.31661 1.32205 1.33271 1.34046 1.35069 1.36050 1.37259 1.38957 1.40325 1.42233 1.43418 1.44650 1.45683 1.46342 1.46940 1.49221 1.50146 1.50321 1.50826 1.50842 1.51858 1.53208 1.53521 1.54681 1.54964 1.55742 1.56019 1.57023 1.57350 1.57691 1.59223 1.60191 1.62122 1.62498 1.62999 1.64228 1.65494 1.65748 1.65979 1.67620 1.68195 1.68576 1.68853 1.69489 1.69954 1.70240 1.70789 1.71279 1.72663 1.72938 1.74563 1.75274 1.76594 1.77015 1.77218 1.78349 1.78735 1.79472 1.80040 1.81049 1.82143 1.82777 1.83954 1.85015 1.85643 1.87305 1.87797 1.88564 1.88640 1.90245 1.91805 1.91879 1.93255 1.93420 1.94049 1.96326 1.97278 1.97605 1.98165 1.98714 2.00958 2.01319 2.02308 2.03075 2.03388 2.05250 2.07133 2.07503 2.08345 2.09730 2.11086 2.12839 2.13557 2.14399 2.16501 2.17366 2.18620 2.20279 2.22064 2.22563 2.25044 2.26488 2.26683 2.27501 2.27841 2.29161 2.29754 2.31068 2.31624 2.33374 2.33763 2.34118 2.36339 2.37965 2.39015 2.40417 2.42543 2.43063 2.43985 2.44319 2.45068 2.46784 2.47149 2.48280 2.49340 2.51752 2.53248 2.53500 2.54176 2.54380 2.55081 2.55489 2.57031 2.58325 2.59037 2.59750 2.60270 2.62934 2.62978 2.63805 2.65176 2.65553 2.67120 2.67681 2.68122 2.68444 2.69376 2.70131 2.71393 2.71624 2.72312 2.72599 2.74426 2.75646 2.76760 2.77105 2.77256 2.77660 2.78225 2.79931 2.80229 2.82291 2.83454 2.83675 2.84911 2.86000 2.86645 2.89301 2.89819 2.91179 2.91452 2.92098 2.92859 2.93325 2.95295 2.96815 2.98237 2.99865 3.00424 3.02481 3.05076 3.06776 3.09429 3.10117 3.12020 3.13503 3.13974 3.15340 3.18522 3.18803 3.19984 3.20934 3.22516 3.22783 3.25939 3.30192 3.31299 3.35541 3.36755 3.40885 3.44859 3.48871 3.50710 3.54011 3.57501 3.60861 3.67157 3.67918 3.69658 3.71564 3.78624 3.79923 3.80178 3.81049 3.81551 3.82871 3.84294 3.84984 3.85106 3.86879 3.88709 3.93319 3.95035 3.96566 3.99985 4.04258 4.08406 4.14841 4.15313 4.16862 4.24311 4.27004 4.28600 4.32375 4.33196 4.37912 4.46954 4.66352 4.81626 4.84293 5.10331 5.22726 5.45050 5.45135 5.69399 9.77637 23.56354 23.75584 23.79775 23.88608 23.91328 23.93859 23.96056 23.96300 23.96860 23.98390 23.99695 24.00219 24.01416 24.07232 24.09732 24.17833 25.83049 26.12334 26.57286 35.49961 35.54323 35.68595 49.99753 215.76795 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.333296 -0.276987 0.166853 -0.191236 -0.243461 0.780755 0.204585 -0.636290 -0.689523 -0.556973 -0.600834 -0.546464 -0.528045 0.424506 0.012951 -0.778871 -0.194333 -0.123913 -0.357560 -0.916237 0.890489 0.173260 0.195329 0.223316 0.206122 0.154881 0.156397 0.161551 0.160347 0.160074 0.156174 0.167758 0.157745 0.155569 0.156067 0.140349 0.264211 0.185354 0.176637 0.151251 0.174747 0.173478 0.176677 -0.00000 -4.7389 -5.1280 -0.1851 6.9848 -146.4329 -144.1037 -135.2766 8.4617 -3.6848 9.9813 -4.4951 -2.1660 6.6611 8.4617 -3.6848 9.9813 -155.5242 -79.8305 -15.4620 22.8287 5.1351 1.8673 -2.6622 -18.6561 18.5142 16.5730 -8746.0847 -3172.5680 -787.6801 -15.1157 -46.0713 161.3228 153.8573 42.3515 30.1352 -1785.3722 -1473.8718 -631.2618 44.0412 -7.3897 6.0365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-08-16T00:00:00.000 0 Wavefunction tebuconazole CONF36 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9583312 RMSD=2.260e-09 Dipole=-2.5184578,1.0618946,0.2855014 Quadrupole=1.6168019,-7.0080331,5.3912312,-4.1899792,-0.4151735,7.9480493 PG=C01 [X(C16H22Cl1N3O1)] 0 5.053765537 3.048997156 -0.7794867202 0 -2.537071362 -0.7458635976 1.7327140249 0 -1.2997845591 -2.5667678121 -0.2115424904 0 -0.2776812013 -2.5833300608 -1.1083618681 0 0.1683962098 -3.9652807228 0.6198715735 0 -2.4159562629 -0.3702135608 0.3453751477 0 -3.6582423923 0.5198472528 -0.0748168031 0 -1.076300921 0.3704719397 0.0735113574 0 -2.4745447004 -1.7213578601 -0.397848813 0 -3.8027114197 1.7036974426 0.904113446 0 -3.4924186941 1.0789858289 -1.5020127656 0 -4.9664216336 -0.2949185742 -0.0125080246 0 0.0977614532 0.0302963909 1.0138738885 0 1.3466209986 0.7698714831 0.5936684767 0 -1.0152833869 -3.3947979188 0.8080627316 0 2.1666435688 0.2634293498 -0.4218737464 0 1.6911249968 1.9952733399 1.1731519682 0 0.5759184889 -3.4357888728 -0.5658065743 0 3.3008118852 0.9508968529 -0.8481936898 0 2.8215322435 2.7011857588 0.761477542 0 3.6133648543 2.1663220826 -0.247833255 0 -1.2348807823 1.4482053052 0.138960806 0 -0.7773120185 0.1709702454 -0.9582883689 0 -3.3291297788 -2.2911779865 -0.0390617058 0 -2.5802267104 -1.56989856 -1.4691480301 0 -2.8959034773 2.3102224943 0.9713324302 0 -4.0651119436 1.3648942301 1.9101907699 0 -4.6083297086 2.3604758415 0.5641890573 0 -2.6572743861 1.778573393 -1.5786865829 0 -4.3998851178 1.6209393546 -1.7850790646 0 -3.341782531 0.2897082955 -2.2431912694 0 -5.0713258583 -0.8081049375 0.9468384903 0 -5.8217465466 0.3773635508 -0.1273020256 0 -5.0327584843 -1.0371408689 -0.8121413497 0 0.2987084087 -1.0403513219 1.0239943913 0 -0.1585041924 0.3116049256 2.0379311635 0 -2.4044924118 0.0310536083 2.2882209969 0 -1.6818353587 -3.5422486209 1.6425836781 0 1.9157500367 -0.6833916892 -0.8877092555 0 1.0726065918 2.4090459921 1.963245844 0 1.5138418677 -3.6833126319 -1.0394264287 0 3.9301373397 0.5466262934 -1.6315758275 0 3.0802555398 3.6470821146 1.2214028447 Gaussian 16 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0538,3.049,-.7795;-2.5371,-.7459,1.7327;-1.2998,-2.5668,-.2115;-.2777,-2.5833,-1.1084;.1684,-3.9653,.6199;-2.416,-.3702,.3454;-3.6582,.5198,-.0748;-1.0763,.3705,.0735;-2.4745,-1.7214,-.3978;-3.8027,1.7037,.9041;-3.4924,1.079,-1.502;-4.9664,-.2949,-.0125;.0978,.0303,1.0139;1.3466,.7699,.5937;-1.0153,-3.3948,.8081;2.1666,.2634,-.4219;1.6911,1.9953,1.1732;.5759,-3.4358,-.5658;3.3008,.9509,-.8482;2.8215,2.7012,.7615;3.6134,2.1663,-.2478;-1.2349,1.4482,.139;-.7773,.171,-.9583;-3.3291,-2.2912,-.0391;-2.5802,-1.5699,-1.4691;-2.8959,2.3102,.9713;-4.0651,1.3649,1.9102;-4.6083,2.3605,.5642;-2.6573,1.7786,-1.5787;-4.3999,1.6209,-1.7851;-3.3418,.2897,-2.2432;-5.0713,-.8081,.9468;-5.8217,.3774,-.1273;-5.0328,-1.0371,-.8121;.2987,-1.0404,1.024;-.1585,.3116,2.0379;-2.4045,.0311,2.2882;-1.6818,-3.5422,1.6426;1.9158,-.6834,-.8877;1.0726,2.409,1.9632;1.5138,-3.6833,-1.0394;3.9301,.5466,-1.6316;3.0803,3.6471,1.2214; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF36/o #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 tebuconazole CONF36 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 35 16 14 14 14 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 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 14.2400000 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 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 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 623 A 602 A 602 949 623 82 82 1831.9105731150 43 43 43 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 -0.0531386492 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.850589 0.000000 8.498646 2.937125 0.000000 7.762448 4.068518 1.359873 0.000000 8.661705 4.350014 2.191493 2.257335 0.000000 8.291746 1.442391 2.526034 3.403448 4.436072 0.000000 9.099024 2.475119 3.886928 4.703841 5.936508 1.584943 0.000000 6.743873 2.476491 2.959489 3.280177 4.543845 1.554735 2.590509 0.000000 8.920616 2.344098 1.459277 2.464556 3.613320 1.543180 2.555091 2.559886 0.000000 9.114907 2.879023 5.074072 5.903770 6.927323 2.556636 1.542944 3.146538 3.897453 0.000000 8.800014 3.834869 4.445726 4.888973 6.583964 2.582981 1.541759 2.970167 3.177604 2.505193 0.000000 10.591231 3.025044 4.318002 5.331230 6.343329 2.576553 1.542420 3.947554 2.897010 2.487746 2.505778 0.000000 6.073769 2.839278 3.193669 3.387608 4.015578 2.631744 3.941126 1.542214 3.417311 4.245705 4.507641 5.177371 0.000000 4.563210 4.321799 4.334165 4.096245 4.879607 3.939344 5.055496 2.510106 4.668044 5.242521 5.282399 6.430842 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0.4163965 0.1509143 0.1229238 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= 602 RedAO= T EigKep= 1.13D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 8.88D-07 NBFU= 600 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95833119309 -1322.95833119 1 1.317998279752e+03 -6.762685835750e+03 2.289876367324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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 5.0862 243.76 0.0096 0.000 81 84 0.34085 82 83 0.59914 82 84 0.10100 -1322.77141503 2 Singlet-A 5.5923 221.71 0.2255 0.000 81 83 -0.25991 82 83 -0.12067 82 84 0.63840 3 Singlet-A 5.8037 213.63 0.0003 0.000 82 86 0.47282 82 87 0.47152 82 88 -0.13295 4 Singlet-A 5.8462 212.07 0.0020 0.000 82 85 0.68955 5 Singlet-A 6.0554 204.75 0.0048 0.000 82 86 -0.39424 82 87 0.47126 82 88 0.32626 6 Singlet-A 6.1814 200.58 0.0380 0.000 80 83 0.65300 80 84 -0.10008 81 83 0.21308 7 Singlet-A 6.2593 198.08 0.0787 0.000 79 83 0.13934 80 83 0.14888 80 84 0.50980 81 84 0.39449 82 83 -0.16664 8 Singlet-A 6.2924 197.04 0.0496 0.000 79 83 0.10466 80 84 -0.21095 81 83 -0.10853 82 86 0.28195 82 88 0.51780 82 89 -0.13638 82 92 -0.10355 9 Singlet-A 6.3096 196.50 0.1373 0.000 79 83 -0.30469 80 84 0.39012 81 84 -0.29207 82 83 0.21799 82 86 0.14262 82 88 0.23396 10 Singlet-A 6.3319 195.81 0.0273 0.000 77 85 -0.14801 78 83 0.13581 78 85 0.63751 80 85 0.10691 PT63504.500S 2021-08-16T20:11:50.000 -101.55533 -19.12663 -14.40353 -14.34380 -14.31283 -10.23923 -10.23893 -10.23665 -10.22224 -10.21377 -10.18670 -10.18603 -10.18530 -10.18496 -10.17999 -10.17840 -10.16822 -10.16589 -10.15323 -10.15243 -10.15080 -9.46989 -7.23427 -7.22483 -7.22453 -1.08708 -1.03077 -0.91090 -0.89313 -0.85068 -0.84486 -0.82178 -0.78490 -0.75851 -0.75166 -0.71987 -0.68282 -0.68143 -0.66207 -0.63448 -0.62191 -0.61570 -0.59326 -0.58084 -0.55325 -0.53543 -0.51048 -0.50201 -0.49064 -0.47944 -0.47043 -0.46045 -0.45886 -0.44222 -0.43264 -0.43123 -0.43001 -0.42455 -0.41726 -0.40585 -0.40348 -0.40177 -0.38354 -0.37728 -0.37208 -0.37155 -0.36409 -0.36016 -0.34532 -0.34243 -0.34040 -0.33443 -0.32889 -0.32692 -0.31898 -0.31754 -0.29465 -0.29268 -0.27954 -0.27165 -0.26596 -0.24357 -0.02392 -0.02065 -0.00939 0.00054 0.00902 0.01120 0.01905 0.01938 0.02576 0.03048 0.03402 0.03820 0.04081 0.04539 0.04694 0.05147 0.05515 0.06077 0.06210 0.06591 0.06965 0.07095 0.07589 0.07880 0.07924 0.08502 0.08799 0.09268 0.10047 0.10119 0.10599 0.11030 0.11342 0.11621 0.11819 0.12273 0.12331 0.12846 0.12985 0.13409 0.13529 0.13869 0.14183 0.14569 0.14880 0.15239 0.15443 0.15861 0.15976 0.16343 0.16620 0.17171 0.17412 0.17507 0.17932 0.18349 0.18523 0.18934 0.19066 0.19272 0.19754 0.19922 0.20354 0.20480 0.20887 0.21079 0.21483 0.21651 0.21748 0.22109 0.22333 0.22684 0.22882 0.23113 0.23264 0.23510 0.23864 0.24162 0.24289 0.24711 0.24784 0.25235 0.25313 0.25604 0.25777 0.25910 0.26645 0.26992 0.27372 0.27471 0.27678 0.27848 0.28440 0.28578 0.28914 0.29364 0.29791 0.30126 0.30529 0.30734 0.30936 0.31433 0.31655 0.31942 0.32250 0.33140 0.33443 0.33773 0.33929 0.34400 0.34795 0.35370 0.35965 0.36302 0.36774 0.37028 0.37864 0.38263 0.39254 0.40157 0.40820 0.41184 0.41845 0.42925 0.43785 0.44349 0.45428 0.45476 0.45959 0.46427 0.46537 0.47807 0.48001 0.49047 0.49171 0.50251 0.50806 0.51469 0.52663 0.52962 0.53920 0.54516 0.55242 0.55624 0.56485 0.57106 0.57140 0.58408 0.58809 0.58897 0.59584 0.60168 0.61217 0.61395 0.61989 0.62221 0.62878 0.63513 0.64095 0.64520 0.65591 0.66360 0.66790 0.66967 0.67340 0.67807 0.68531 0.68751 0.69007 0.69470 0.70169 0.71000 0.71333 0.71679 0.72172 0.72385 0.72787 0.73068 0.73301 0.73955 0.74558 0.75524 0.75877 0.76494 0.77013 0.77209 0.77658 0.78339 0.79099 0.79237 0.80007 0.81859 0.82307 0.83099 0.83993 0.84221 0.84987 0.85383 0.85450 0.86591 0.86699 0.87739 0.88086 0.88438 0.89325 0.90145 0.90455 0.91267 0.92081 0.92948 0.93429 0.94193 0.95063 0.95894 0.96092 0.97471 0.98592 0.99942 1.00381 1.01309 1.01330 1.02369 1.03617 1.04459 1.05772 1.06315 1.06410 1.07687 1.08262 1.08918 1.10905 1.12494 1.12967 1.13948 1.14496 1.14902 1.15733 1.16332 1.18324 1.20629 1.20824 1.21324 1.22494 1.23372 1.27317 1.28327 1.29739 1.30334 1.31661 1.32205 1.33271 1.34046 1.35069 1.36050 1.37259 1.38957 1.40325 1.42233 1.43418 1.44650 1.45683 1.46342 1.46940 1.49221 1.50146 1.50321 1.50826 1.50842 1.51858 1.53208 1.53521 1.54681 1.54964 1.55742 1.56019 1.57023 1.57350 1.57691 1.59223 1.60191 1.62122 1.62498 1.62999 1.64228 1.65494 1.65748 1.65979 1.67620 1.68195 1.68576 1.68853 1.69489 1.69954 1.70240 1.70789 1.71279 1.72663 1.72938 1.74563 1.75274 1.76594 1.77015 1.77218 1.78349 1.78735 1.79472 1.80040 1.81049 1.82143 1.82777 1.83954 1.85015 1.85643 1.87305 1.87797 1.88564 1.88640 1.90245 1.91805 1.91879 1.93255 1.93420 1.94049 1.96326 1.97278 1.97605 1.98165 1.98714 2.00958 2.01319 2.02308 2.03075 2.03388 2.05250 2.07133 2.07503 2.08345 2.09730 2.11086 2.12839 2.13557 2.14399 2.16501 2.17366 2.18620 2.20279 2.22064 2.22563 2.25044 2.26488 2.26683 2.27501 2.27841 2.29161 2.29754 2.31068 2.31624 2.33374 2.33763 2.34118 2.36339 2.37965 2.39015 2.40417 2.42543 2.43063 2.43985 2.44319 2.45068 2.46784 2.47149 2.48280 2.49340 2.51752 2.53248 2.53500 2.54176 2.54380 2.55081 2.55489 2.57031 2.58325 2.59037 2.59750 2.60270 2.62934 2.62978 2.63805 2.65176 2.65553 2.67120 2.67681 2.68122 2.68444 2.69376 2.70131 2.71393 2.71624 2.72312 2.72599 2.74426 2.75646 2.76760 2.77105 2.77256 2.77660 2.78225 2.79931 2.80229 2.82291 2.83454 2.83675 2.84911 2.86000 2.86645 2.89301 2.89819 2.91179 2.91452 2.92098 2.92859 2.93325 2.95295 2.96815 2.98237 2.99865 3.00424 3.02481 3.05076 3.06776 3.09429 3.10117 3.12020 3.13503 3.13974 3.15340 3.18522 3.18803 3.19984 3.20934 3.22516 3.22783 3.25939 3.30192 3.31299 3.35541 3.36755 3.40885 3.44859 3.48871 3.50710 3.54011 3.57501 3.60861 3.67157 3.67918 3.69658 3.71564 3.78624 3.79923 3.80178 3.81049 3.81551 3.82871 3.84294 3.84984 3.85106 3.86879 3.88709 3.93319 3.95035 3.96566 3.99985 4.04258 4.08406 4.14841 4.15313 4.16862 4.24311 4.27004 4.28600 4.32375 4.33196 4.37912 4.46954 4.66352 4.81626 4.84293 5.10331 5.22726 5.45050 5.45135 5.69399 9.77637 23.56354 23.75584 23.79775 23.88608 23.91328 23.93859 23.96056 23.96300 23.96860 23.98390 23.99695 24.00219 24.01416 24.07232 24.09732 24.17833 25.83049 26.12334 26.57286 35.49961 35.54323 35.68595 49.99753 215.76795 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.333296 -0.276987 0.166853 -0.191236 -0.243461 0.780755 0.204585 -0.636290 -0.689523 -0.556973 -0.600834 -0.546464 -0.528045 0.424506 0.012951 -0.778871 -0.194333 -0.123913 -0.357560 -0.916237 0.890489 0.173260 0.195329 0.223316 0.206122 0.154881 0.156397 0.161551 0.160347 0.160074 0.156174 0.167758 0.157745 0.155569 0.156067 0.140349 0.264211 0.185354 0.176637 0.151251 0.174747 0.173478 0.176677 -0.00000 -4.7389 -5.1280 -0.1851 6.9848 -146.4329 -144.1037 -135.2766 8.4617 -3.6848 9.9813 -4.4951 -2.1660 6.6611 8.4617 -3.6848 9.9813 -155.5242 -79.8305 -15.4620 22.8287 5.1351 1.8673 -2.6622 -18.6561 18.5142 16.5730 -8746.0847 -3172.5680 -787.6801 -15.1157 -46.0713 161.3228 153.8573 42.3515 30.1352 -1785.3722 -1473.8718 -631.2618 44.0412 -7.3897 6.0365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-08-16T00:00:00.000 0 Electronic spectrum tebuconazole CONF36 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9583312 RMSD=2.949e-09 PG=C01 [X(C16H22Cl1N3O1)] 0 5.053765537 3.048997156 -0.7794867202 0 -2.537071362 -0.7458635976 1.7327140249 0 -1.2997845591 -2.5667678121 -0.2115424904 0 -0.2776812013 -2.5833300608 -1.1083618681 0 0.1683962098 -3.9652807228 0.6198715735 0 -2.4159562629 -0.3702135608 0.3453751477 0 -3.6582423923 0.5198472528 -0.0748168031 0 -1.076300921 0.3704719397 0.0735113574 0 -2.4745447004 -1.7213578601 -0.397848813 0 -3.8027114197 1.7036974426 0.904113446 0 -3.4924186941 1.0789858289 -1.5020127656 0 -4.9664216336 -0.2949185742 -0.0125080246 0 0.0977614532 0.0302963909 1.0138738885 0 1.3466209986 0.7698714831 0.5936684767 0 -1.0152833869 -3.3947979188 0.8080627316 0 2.1666435688 0.2634293498 -0.4218737464 0 1.6911249968 1.9952733399 1.1731519682 0 0.5759184889 -3.4357888728 -0.5658065743 0 3.3008118852 0.9508968529 -0.8481936898 0 2.8215322435 2.7011857588 0.761477542 0 3.6133648543 2.1663220826 -0.247833255 0 -1.2348807823 1.4482053052 0.138960806 0 -0.7773120185 0.1709702454 -0.9582883689 0 -3.3291297788 -2.2911779865 -0.0390617058 0 -2.5802267104 -1.56989856 -1.4691480301 0 -2.8959034773 2.3102224943 0.9713324302 0 -4.0651119436 1.3648942301 1.9101907699 0 -4.6083297086 2.3604758415 0.5641890573 0 -2.6572743861 1.778573393 -1.5786865829 0 -4.3998851178 1.6209393546 -1.7850790646 0 -3.341782531 0.2897082955 -2.2431912694 0 -5.0713258583 -0.8081049375 0.9468384903 0 -5.8217465466 0.3773635508 -0.1273020256 0 -5.0327584843 -1.0371408689 -0.8121413497 0 0.2987084087 -1.0403513219 1.0239943913 0 -0.1585041924 0.3116049256 2.0379311635 0 -2.4044924118 0.0310536083 2.2882209969 0 -1.6818353587 -3.5422486209 1.6425836781 0 1.9157500367 -0.6833916892 -0.8877092555 0 1.0726065918 2.4090459921 1.963245844 0 1.5138418677 -3.6833126319 -1.0394264287 0 3.9301373397 0.5466262934 -1.6315758275 0 3.0802555398 3.6470821146 1.2214028447 Gaussian 16 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0538,3.049,-.7795;-2.5371,-.7459,1.7327;-1.2998,-2.5668,-.2115;-.2777,-2.5833,-1.1084;.1684,-3.9653,.6199;-2.416,-.3702,.3454;-3.6582,.5198,-.0748;-1.0763,.3705,.0735;-2.4745,-1.7214,-.3978;-3.8027,1.7037,.9041;-3.4924,1.079,-1.502;-4.9664,-.2949,-.0125;.0978,.0303,1.0139;1.3466,.7699,.5937;-1.0153,-3.3948,.8081;2.1666,.2634,-.4219;1.6911,1.9953,1.1732;.5759,-3.4358,-.5658;3.3008,.9509,-.8482;2.8215,2.7012,.7615;3.6134,2.1663,-.2478;-1.2349,1.4482,.139;-.7773,.171,-.9583;-3.3291,-2.2912,-.0391;-2.5802,-1.5699,-1.4691;-2.8959,2.3102,.9713;-4.0651,1.3649,1.9102;-4.6083,2.3605,.5642;-2.6573,1.7786,-1.5787;-4.3999,1.6209,-1.7851;-3.3418,.2897,-2.2432;-5.0713,-.8081,.9468;-5.8217,.3774,-.1273;-5.0328,-1.0371,-.8121;.2987,-1.0404,1.024;-.1585,.3116,2.0379;-2.4045,.0311,2.2882;-1.6818,-3.5422,1.6426;1.9158,-.6834,-.8877;1.0726,2.409,1.9632;1.5138,-3.6833,-1.0394;3.9301,.5466,-1.6316;3.0803,3.6471,1.2214; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF36/o #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 tebuconazole CONF36 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 35 16 14 14 14 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 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 14.2400000 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 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 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 1151 A 1025 A 1025 1477 1151 82 82 1831.9105731150 43 43 43 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 -0.0531386492 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.850589 0.000000 8.498646 2.937125 0.000000 7.762448 4.068518 1.359873 0.000000 8.661705 4.350014 2.191493 2.257335 0.000000 8.291746 1.442391 2.526034 3.403448 4.436072 0.000000 9.099024 2.475119 3.886928 4.703841 5.936508 1.584943 0.000000 6.743873 2.476491 2.959489 3.280177 4.543845 1.554735 2.590509 0.000000 8.920616 2.344098 1.459277 2.464556 3.613320 1.543180 2.555091 2.559886 0.000000 9.114907 2.879023 5.074072 5.903770 6.927323 2.556636 1.542944 3.146538 3.897453 0.000000 8.800014 3.834869 4.445726 4.888973 6.583964 2.582981 1.541759 2.970167 3.177604 2.505193 0.000000 10.591231 3.025044 4.318002 5.331230 6.343329 2.576553 1.542420 3.947554 2.897010 2.487746 2.505778 0.000000 6.073769 2.839278 3.193669 3.387608 4.015578 2.631744 3.941126 1.542214 3.417311 4.245705 4.507641 5.177371 0.000000 4.563210 4.321799 4.334165 4.096245 4.879607 3.939344 5.055496 2.510106 4.668044 5.242521 5.282399 6.430842 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0.4163965 0.1509143 0.1229238 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= 1025 RedAO= T EigKep= 1.23D-06 NBF= 1025 NBsUse= 1021 1.00D-06 EigRej= 9.03D-07 NBFU= 1021 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= 1132 1132 1132 1132 1132 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.96436640827 -1323.01834462529 -0.053978217019 -1323.01830632211 0.000038303181 -1323.01861147238 -0.000305150269 -1323.01863934496 -0.000027872585 -1323.01864303375 -0.000003688781 -1323.01864331656 -0.000000282811 -1323.01864334137 -0.000000024817 -1323.01864334530 -0.000000003929 -1323.01864334553 -0.000000000229 -1323.01864334568 -0.000000000149 -1323.01864334578 -0.000000000095 -1323.01864335 12 1.317739906190e+03 -6.762769909624e+03 2.290158502607e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603350057 LenY= 6602024105 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. 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0.48755 0.49112 0.49366 0.49859 0.50279 0.50638 0.51477 0.51871 0.52211 0.52789 0.53113 0.53510 0.53559 0.53995 0.54484 0.54914 0.55324 0.55910 0.56198 0.56994 0.57156 0.57359 0.57538 0.57838 0.57974 0.58630 0.58808 0.59372 0.59657 0.60026 0.60130 0.60503 0.60768 0.60873 0.61343 0.61689 0.61919 0.62229 0.62448 0.63306 0.63744 0.63871 0.64044 0.64396 0.65080 0.65320 0.65774 0.66060 0.66112 0.66303 0.67324 0.67880 0.68353 0.68768 0.68971 0.69353 0.69541 0.70273 0.70801 0.71372 0.71422 0.71941 0.72234 0.72757 0.72935 0.73607 0.74017 0.74670 0.74972 0.75467 0.75553 0.76475 0.76739 0.77270 0.78210 0.78308 0.79188 0.79646 0.79882 0.80535 0.81039 0.81850 0.82113 0.82197 0.83283 0.83405 0.83717 0.84318 0.84499 0.85475 0.85992 0.86281 0.86788 0.87169 0.87788 0.88383 0.89004 0.89591 0.90082 0.91793 0.92215 0.93057 0.93615 0.93879 0.94851 0.95605 0.96160 0.97151 0.97239 0.98034 0.99045 0.99238 0.99504 0.99780 1.00388 1.01617 1.02131 1.02766 1.03203 1.03786 1.04015 1.04625 1.05178 1.05581 1.06078 1.06578 1.07535 1.07680 1.08521 1.08815 1.09026 1.09594 1.10072 1.10460 1.10956 1.11489 1.11643 1.12065 1.12284 1.12691 1.13634 1.14315 1.14553 1.15250 1.15953 1.16058 1.16508 1.17120 1.17174 1.17582 1.17948 1.18764 1.19157 1.19277 1.19448 1.20375 1.20746 1.20981 1.21027 1.21690 1.22089 1.22585 1.23097 1.23458 1.24444 1.24480 1.25217 1.25536 1.26603 1.26820 1.27419 1.27679 1.28140 1.28426 1.28834 1.29234 1.29792 1.30523 1.30669 1.31270 1.31958 1.32661 1.33080 1.33492 1.34166 1.34503 1.34807 1.35186 1.35467 1.36334 1.36816 1.37372 1.38212 1.38584 1.39005 1.39415 1.39689 1.40687 1.41219 1.41659 1.42148 1.43032 1.43720 1.44215 1.44554 1.44787 1.45409 1.45783 1.46218 1.46451 1.46994 1.47407 1.48710 1.49043 1.49472 1.50373 1.50902 1.51601 1.52228 1.52311 1.53087 1.53474 1.54067 1.54333 1.54666 1.55633 1.56042 1.57113 1.57657 1.58149 1.59244 1.59763 1.60340 1.60545 1.61383 1.62075 1.63246 1.63873 1.63940 1.65342 1.65416 1.66184 1.66789 1.67479 1.68338 1.69100 1.70075 1.70996 1.72363 1.72996 1.74327 1.74806 1.75321 1.76038 1.76205 1.77203 1.78620 1.79102 1.80055 1.80674 1.81313 1.82798 1.83526 1.84068 1.84735 1.85829 1.86491 1.87155 1.87880 1.89035 1.89942 1.91005 1.91578 1.92900 1.93232 1.94172 1.95031 1.95308 1.95751 1.96884 1.97120 1.97961 1.98635 1.99292 2.00698 2.01497 2.02225 2.03314 2.03772 2.05180 2.05346 2.06384 2.06967 2.07740 2.08808 2.09612 2.10050 2.10546 2.12065 2.12781 2.13634 2.14313 2.15455 2.16219 2.16898 2.17459 2.18196 2.18669 2.18925 2.19808 2.20919 2.21757 2.22517 2.23258 2.24479 2.25105 2.25729 2.26468 2.27114 2.28449 2.30126 2.30349 2.31499 2.34239 2.34454 2.35924 2.37176 2.38080 2.38561 2.40249 2.40819 2.42243 2.42629 2.43170 2.43876 2.44602 2.45982 2.47267 2.47949 2.49256 2.50579 2.52087 2.52671 2.52954 2.54904 2.55935 2.56785 2.58220 2.58735 2.59825 2.61669 2.63835 2.64762 2.66497 2.67482 2.69209 2.70950 2.72502 2.73790 2.75575 2.76841 2.78366 2.79185 2.80580 2.80890 2.81462 2.82299 2.83560 2.85015 2.86011 2.86319 2.86815 2.87150 2.87658 2.88346 2.89293 2.89891 2.90232 2.91459 2.92355 2.92695 2.92950 2.93609 2.93680 2.94455 2.96216 2.96466 2.97650 2.98353 2.98881 2.99218 2.99673 3.00901 3.01043 3.02003 3.02109 3.03237 3.03890 3.06555 3.07147 3.08159 3.09207 3.10864 3.11189 3.11746 3.12741 3.13735 3.14096 3.14502 3.15816 3.17075 3.17342 3.17863 3.19010 3.19444 3.19982 3.20943 3.21650 3.21895 3.22338 3.23123 3.23534 3.24554 3.25884 3.25970 3.26549 3.27100 3.27846 3.28832 3.29484 3.30172 3.30838 3.31378 3.31658 3.32543 3.33461 3.35001 3.35162 3.36002 3.36433 3.37694 3.38333 3.38764 3.39663 3.39930 3.40468 3.41670 3.42440 3.43317 3.44630 3.44647 3.46471 3.47263 3.47873 3.48625 3.49752 3.50450 3.51653 3.51758 3.53623 3.54992 3.55630 3.56270 3.56999 3.57470 3.58717 3.59686 3.60564 3.61661 3.62324 3.62878 3.63490 3.64411 3.65594 3.66304 3.67568 3.68108 3.69047 3.70200 3.70710 3.72716 3.74061 3.75183 3.75722 3.76991 3.78068 3.78436 3.79191 3.81263 3.83032 3.83954 3.85155 3.86211 3.87181 3.88051 3.89053 3.90574 3.91269 3.91843 3.92766 3.94339 3.96194 3.97043 3.97546 3.98292 3.98470 4.00454 4.01160 4.01595 4.01810 4.02745 4.04115 4.04651 4.06048 4.07259 4.08915 4.09536 4.10492 4.11024 4.12411 4.14490 4.15716 4.16257 4.17801 4.18720 4.19378 4.19893 4.20943 4.22782 4.23448 4.24930 4.26380 4.27437 4.28166 4.30131 4.30814 4.33225 4.33810 4.34897 4.35069 4.36404 4.36777 4.37803 4.38156 4.38654 4.39690 4.41054 4.41338 4.42557 4.42735 4.43441 4.44361 4.44718 4.45760 4.46415 4.46479 4.48052 4.48575 4.49359 4.49793 4.51095 4.51796 4.52805 4.53174 4.54307 4.55158 4.55384 4.55840 4.56999 4.57878 4.58860 4.61091 4.61324 4.62564 4.63153 4.64745 4.66168 4.66675 4.66927 4.67874 4.68428 4.70599 4.71403 4.72784 4.74473 4.77897 4.78177 4.80027 4.80756 4.81046 4.82090 4.83974 4.84927 4.85638 4.87145 4.88269 4.89721 4.91230 4.92392 4.93951 4.94060 4.97197 4.97895 4.99143 5.00766 5.01092 5.02739 5.03365 5.05720 5.10428 5.12455 5.15815 5.17411 5.18295 5.19509 5.21326 5.25476 5.26645 5.27076 5.27691 5.34202 5.37922 5.38832 5.43279 5.43520 5.44441 5.46322 5.48616 5.50058 5.51205 5.53355 5.58345 5.59412 5.64276 5.68397 5.69623 5.73222 5.76838 5.81556 5.82755 5.84021 5.85314 5.86383 5.87214 5.87780 5.89126 5.89486 5.90521 5.91350 5.94830 5.95114 5.95482 5.99917 6.04729 6.07056 6.10544 6.18155 6.18690 6.24870 6.44625 6.51440 6.59210 6.68819 7.08674 7.12147 7.14071 7.18835 7.19041 7.20099 7.22457 7.23764 7.24856 7.25623 7.27146 7.27986 7.29236 7.30520 7.32579 7.33486 7.35266 7.36287 7.36799 7.37470 7.38041 7.38905 7.39893 7.41153 7.41530 7.43542 7.45070 7.46253 7.48882 7.51030 7.53640 7.56344 7.58120 7.58623 7.60003 7.61550 7.63256 7.65871 7.70228 7.71836 7.72355 7.76962 7.80085 7.80163 7.83687 7.85307 7.86337 7.86686 7.88794 7.90966 7.95240 7.96081 7.97635 7.98311 8.00309 8.01306 8.01716 8.02355 8.03194 8.07583 8.09707 8.12997 8.18501 8.19418 8.27191 8.28742 8.32247 8.34730 8.35222 8.38655 8.39641 8.42692 8.47003 8.49574 8.64515 8.72828 8.74439 8.83712 8.87599 8.98680 9.37439 10.02250 10.21452 10.45118 10.51383 10.54849 10.57178 10.58440 10.67650 10.71571 10.80059 10.91957 10.98879 11.10093 11.29327 11.49807 12.30030 14.53865 14.56336 14.58223 14.90768 15.14423 24.00477 24.36162 24.42110 24.43428 24.44740 24.46655 24.50370 24.53358 24.56289 24.96069 24.96315 25.00354 25.15500 25.36455 25.40263 25.78506 26.03150 27.05869 28.07614 36.19622 36.22981 36.33152 50.35094 216.03314 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.327249 -0.773350 -0.134371 -0.682949 -0.954659 0.561650 -0.142105 -0.173594 0.114168 -0.543929 -0.482912 -0.395315 -0.295223 0.684888 0.473025 -0.456643 -0.350860 0.425781 -0.556359 -0.772942 0.978831 0.156975 0.153869 0.198212 0.155493 0.167209 0.164808 0.157568 0.171619 0.151701 0.155339 0.155963 0.153845 0.166931 0.198794 0.127010 0.267671 0.218970 0.209090 0.150293 0.202614 0.158481 0.161661 -0.00000 -4.7726 -5.0094 -0.2314 6.9228 -146.3204 -143.8305 -134.9193 8.2988 -3.5747 9.6978 -4.6303 -2.1404 6.7708 8.2988 -3.5747 9.6978 -156.8236 -77.8546 -15.5683 22.8005 6.2551 0.7895 -2.7100 -17.9887 18.1043 16.2196 -8744.8666 -3164.1251 -787.0030 -14.3863 -47.0189 156.9536 151.3207 42.9976 29.5102 -1783.7205 -1470.4259 -630.3344 42.6581 -6.4009 5.2096 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-08-16T00:00:00.000 0 Single Point tebuconazole CONF36 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1323.0186433 RMSD=3.146e-09 Dipole=-2.5099339,1.0135034,0.3019994 Quadrupole=1.448846,-6.9078571,5.4590111,-4.1726879,-0.3836931,7.7208016 PG=C01 [X(C16H22Cl1N3O1)] 0 5.053765537 3.048997156 -0.7794867202 0 -2.537071362 -0.7458635976 1.7327140249 0 -1.2997845591 -2.5667678121 -0.2115424904 0 -0.2776812013 -2.5833300608 -1.1083618681 0 0.1683962098 -3.9652807228 0.6198715735 0 -2.4159562629 -0.3702135608 0.3453751477 0 -3.6582423923 0.5198472528 -0.0748168031 0 -1.076300921 0.3704719397 0.0735113574 0 -2.4745447004 -1.7213578601 -0.397848813 0 -3.8027114197 1.7036974426 0.904113446 0 -3.4924186941 1.0789858289 -1.5020127656 0 -4.9664216336 -0.2949185742 -0.0125080246 0 0.0977614532 0.0302963909 1.0138738885 0 1.3466209986 0.7698714831 0.5936684767 0 -1.0152833869 -3.3947979188 0.8080627316 0 2.1666435688 0.2634293498 -0.4218737464 0 1.6911249968 1.9952733399 1.1731519682 0 0.5759184889 -3.4357888728 -0.5658065743 0 3.3008118852 0.9508968529 -0.8481936898 0 2.8215322435 2.7011857588 0.761477542 0 3.6133648543 2.1663220826 -0.247833255 0 -1.2348807823 1.4482053052 0.138960806 0 -0.7773120185 0.1709702454 -0.9582883689 0 -3.3291297788 -2.2911779865 -0.0390617058 0 -2.5802267104 -1.56989856 -1.4691480301 0 -2.8959034773 2.3102224943 0.9713324302 0 -4.0651119436 1.3648942301 1.9101907699 0 -4.6083297086 2.3604758415 0.5641890573 0 -2.6572743861 1.778573393 -1.5786865829 0 -4.3998851178 1.6209393546 -1.7850790646 0 -3.341782531 0.2897082955 -2.2431912694 0 -5.0713258583 -0.8081049375 0.9468384903 0 -5.8217465466 0.3773635508 -0.1273020256 0 -5.0327584843 -1.0371408689 -0.8121413497 0 0.2987084087 -1.0403513219 1.0239943913 0 -0.1585041924 0.3116049256 2.0379311635 0 -2.4044924118 0.0310536083 2.2882209969 0 -1.6818353587 -3.5422486209 1.6425836781 0 1.9157500367 -0.6833916892 -0.8877092555 0 1.0726065918 2.4090459921 1.963245844 0 1.5138418677 -3.6833126319 -1.0394264287 0 3.9301373397 0.5466262934 -1.6315758275 0 3.0802555398 3.6470821146 1.2214028447